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 2oc4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENGYTYEDY KNTAEWLLSH TKHRPQVAII CGSGLGGLTD KLTQAQIFDY DATA SEQUENCE SEIPNFPRST VPGHAGRLVF GFLNGRACVM MQGRFHMYEG YPLWKVTFPV DATA SEQUENCE RVFHLLGVDT LVVTNAAGGL NPKFEVGDIM LIRDHINLPG FSGQNPLRGP DATA SEQUENCE NDERFGDRFP AMSDAYDRTM RQRALSTWKQ MGEQRELQEG TYVMVAGPSF DATA SEQUENCE ETVAECRVLQ KLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDYE DATA SEQUENCE SLEKANDEEV LAAGKQAAQK LEQFVSILMA SIPLPD 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 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 E N 1.090 121.222 120.200 -0.112 0.000 2.354 2 E HA 0.315 4.665 4.350 0.001 0.000 0.283 2 E C -1.602 174.656 176.600 -0.569 0.000 0.938 2 E CA -0.798 55.457 56.400 -0.242 0.000 0.777 2 E CB 1.649 31.225 29.700 -0.208 0.000 1.222 2 E HN 0.901 nan 8.360 nan 0.000 0.423 3 N N 1.801 120.081 118.700 -0.699 0.000 2.365 3 N HA -0.056 4.684 4.740 0.001 0.000 0.265 3 N C 0.929 175.640 175.510 -1.331 0.000 1.288 3 N CA 1.139 53.423 53.050 -1.276 0.000 0.869 3 N CB 1.132 39.297 38.487 -0.537 0.000 1.071 3 N HN 0.751 nan 8.380 nan 0.000 0.480 4 G N 3.452 110.814 108.800 -2.397 0.000 2.450 4 G HA2 -0.211 3.749 3.960 0.001 0.000 0.220 4 G HA3 -0.211 3.749 3.960 0.001 0.000 0.220 4 G C 0.114 174.512 174.900 -0.836 0.000 1.130 4 G CA 0.772 45.041 45.100 -1.384 0.000 0.760 4 G HN 0.612 nan 8.290 nan 0.000 0.557 5 Y N -0.069 119.901 120.300 -0.550 0.000 2.299 5 Y HA 0.520 5.071 4.550 0.001 0.000 0.326 5 Y C 0.825 176.574 175.900 -0.252 0.000 1.164 5 Y CA -0.775 57.093 58.100 -0.386 0.000 1.234 5 Y CB 1.231 39.375 38.460 -0.528 0.000 1.219 5 Y HN -0.160 nan 8.280 nan 0.000 0.497 6 T N 2.018 116.569 114.554 -0.005 0.000 2.928 6 T HA 0.089 4.439 4.350 0.001 0.000 0.284 6 T C 0.871 175.691 174.700 0.199 0.000 1.008 6 T CA -0.358 61.790 62.100 0.079 0.000 1.057 6 T CB 0.344 69.242 68.868 0.049 0.000 1.018 6 T HN 0.655 nan 8.240 nan 0.000 0.493 7 Y N 2.855 123.296 120.300 0.235 0.000 2.102 7 Y HA -0.230 4.321 4.550 0.001 0.000 0.280 7 Y C 2.275 178.359 175.900 0.307 0.000 1.178 7 Y CA 2.672 60.999 58.100 0.379 0.000 1.146 7 Y CB -0.024 38.550 38.460 0.189 0.000 0.968 7 Y HN 0.884 nan 8.280 nan 0.000 0.504 8 E N -0.776 119.623 120.200 0.332 0.000 2.472 8 E HA -0.181 4.169 4.350 0.001 0.000 0.200 8 E C 1.255 177.895 176.600 0.068 0.000 1.046 8 E CA 1.213 57.731 56.400 0.198 0.000 0.871 8 E CB -0.284 29.540 29.700 0.206 0.000 0.806 8 E HN 0.534 nan 8.360 nan 0.000 0.533 9 D N 0.105 120.508 120.400 0.005 0.000 2.194 9 D HA -0.111 4.530 4.640 0.001 0.000 0.204 9 D C 1.286 177.567 176.300 -0.032 0.000 0.964 9 D CA 0.836 54.810 54.000 -0.043 0.000 0.846 9 D CB -0.165 40.578 40.800 -0.095 0.000 0.962 9 D HN 0.328 nan 8.370 nan 0.000 0.490 10 Y N 1.900 122.206 120.300 0.010 0.000 2.114 10 Y HA -0.126 4.425 4.550 0.001 0.000 0.284 10 Y C 2.451 178.289 175.900 -0.104 0.000 1.143 10 Y CA 0.992 59.040 58.100 -0.087 0.000 1.135 10 Y CB -0.344 38.031 38.460 -0.142 0.000 0.980 10 Y HN -0.126 nan 8.280 nan 0.000 0.499 11 K N -0.098 120.311 120.400 0.016 0.000 2.113 11 K HA -0.201 4.120 4.320 0.001 0.000 0.208 11 K C 1.672 178.320 176.600 0.080 0.000 1.047 11 K CA 1.577 57.878 56.287 0.023 0.000 0.928 11 K CB -0.295 32.227 32.500 0.036 0.000 0.716 11 K HN 0.319 nan 8.250 nan 0.000 0.446 12 N N 0.293 119.043 118.700 0.084 0.000 2.188 12 N HA -0.094 4.647 4.740 0.001 0.000 0.184 12 N C 1.771 177.358 175.510 0.129 0.000 1.018 12 N CA 1.304 54.416 53.050 0.103 0.000 0.858 12 N CB -0.547 37.986 38.487 0.077 0.000 0.989 12 N HN 0.113 nan 8.380 nan 0.000 0.426 13 T N 1.032 115.656 114.554 0.117 0.000 2.788 13 T HA -0.018 4.333 4.350 0.001 0.000 0.268 13 T C 1.898 176.710 174.700 0.188 0.000 1.044 13 T CA 1.240 63.422 62.100 0.138 0.000 1.139 13 T CB -0.205 68.783 68.868 0.200 0.000 0.867 13 T HN 0.327 nan 8.240 nan 0.000 0.454 14 A N 1.683 124.588 122.820 0.143 0.000 1.825 14 A HA -0.119 4.201 4.320 0.001 0.000 0.214 14 A C 2.116 179.795 177.584 0.159 0.000 1.206 14 A CA 1.729 53.850 52.037 0.140 0.000 0.609 14 A CB -0.797 18.259 19.000 0.092 0.000 0.851 14 A HN 0.539 nan 8.150 nan 0.000 0.445 15 E N -1.517 118.768 120.200 0.142 0.000 2.086 15 E HA -0.326 4.024 4.350 0.001 0.000 0.205 15 E C 1.694 178.407 176.600 0.187 0.000 1.027 15 E CA 1.735 58.218 56.400 0.138 0.000 0.830 15 E CB -0.365 29.410 29.700 0.125 0.000 0.751 15 E HN 0.761 nan 8.360 nan 0.000 0.456 16 W N 1.392 122.694 121.300 0.004 0.000 2.290 16 W HA -0.294 4.366 4.660 0.001 0.000 0.328 16 W C 2.004 178.477 176.519 -0.078 0.000 1.272 16 W CA 2.044 59.348 57.345 -0.069 0.000 1.262 16 W CB -0.664 28.702 29.460 -0.158 0.000 1.151 16 W HN 0.016 nan 8.180 nan 0.000 0.473 17 L N -0.167 121.208 121.223 0.254 0.000 2.012 17 L HA -0.275 4.066 4.340 0.001 0.000 0.210 17 L C 2.480 179.308 176.870 -0.069 0.000 1.073 17 L CA 1.319 56.165 54.840 0.010 0.000 0.748 17 L CB -1.176 40.944 42.059 0.102 0.000 0.891 17 L HN 0.009 nan 8.230 nan 0.000 0.431 18 L N -0.046 121.186 121.223 0.016 0.000 2.661 18 L HA -0.158 4.182 4.340 0.001 0.000 0.236 18 L C 1.258 178.117 176.870 -0.019 0.000 1.176 18 L CA 1.019 55.860 54.840 0.001 0.000 0.836 18 L CB -0.558 41.523 42.059 0.037 0.000 0.960 18 L HN 0.463 nan 8.230 nan 0.000 0.455 19 S N -3.965 111.724 115.700 -0.018 0.000 3.073 19 S HA 0.156 4.626 4.470 0.001 0.000 0.252 19 S C 0.531 175.076 174.600 -0.091 0.000 0.953 19 S CA -0.663 57.520 58.200 -0.028 0.000 1.105 19 S CB -0.073 63.132 63.200 0.008 0.000 1.070 19 S HN 0.408 nan 8.310 nan 0.000 0.574 20 H N 0.165 119.056 119.070 -0.298 0.000 3.480 20 H HA 0.324 4.880 4.556 0.001 0.000 0.257 20 H C -0.534 174.741 175.328 -0.089 0.000 1.196 20 H CA 0.035 55.909 56.048 -0.291 0.000 1.100 20 H CB 1.447 30.852 29.762 -0.594 0.000 1.683 20 H HN 0.447 nan 8.280 nan 0.000 0.702 21 T N -0.113 114.421 114.554 -0.033 0.000 2.942 21 T HA 0.135 4.486 4.350 0.001 0.000 0.327 21 T C 0.284 174.939 174.700 -0.075 0.000 1.360 21 T CA -0.559 61.515 62.100 -0.043 0.000 1.055 21 T CB 1.884 70.630 68.868 -0.202 0.000 1.261 21 T HN -0.086 nan 8.240 nan 0.000 0.485 22 K N 1.176 121.556 120.400 -0.034 0.000 2.243 22 K HA 0.096 4.416 4.320 0.001 0.000 0.201 22 K C 0.378 176.920 176.600 -0.098 0.000 1.051 22 K CA 0.727 56.961 56.287 -0.089 0.000 0.970 22 K CB -0.403 32.013 32.500 -0.140 0.000 0.755 22 K HN 0.643 nan 8.250 nan 0.000 0.465 23 H N 0.579 119.565 119.070 -0.140 0.000 2.929 23 H HA 0.067 4.624 4.556 0.001 0.000 0.358 23 H C 0.065 175.353 175.328 -0.066 0.000 1.111 23 H CA 0.541 56.518 56.048 -0.119 0.000 1.409 23 H CB 0.415 30.099 29.762 -0.131 0.000 1.373 23 H HN -0.282 nan 8.280 nan 0.000 0.610 24 R N 2.807 123.370 120.500 0.104 0.000 2.467 24 R HA 0.305 4.645 4.340 0.001 0.000 0.299 24 R C -2.734 173.623 176.300 0.095 0.000 1.120 24 R CA -2.427 53.729 56.100 0.095 0.000 0.940 24 R CB 0.639 30.974 30.300 0.057 0.000 1.161 24 R HN 0.550 nan 8.270 nan 0.000 0.506 25 P HA 0.309 nan 4.420 nan 0.000 0.281 25 P C -0.288 177.014 177.300 0.003 0.000 1.264 25 P CA -0.479 62.639 63.100 0.030 0.000 0.824 25 P CB 1.688 33.363 31.700 -0.041 0.000 1.092 26 Q N 0.280 120.072 119.800 -0.014 0.000 2.422 26 Q HA 0.165 4.506 4.340 0.001 0.000 0.255 26 Q C -0.621 175.360 176.000 -0.030 0.000 0.864 26 Q CA 0.375 56.175 55.803 -0.004 0.000 0.968 26 Q CB 0.725 29.477 28.738 0.023 0.000 1.130 26 Q HN 0.225 nan 8.270 nan 0.000 0.556 27 V N 2.181 122.059 119.914 -0.060 0.000 2.384 27 V HA 0.658 4.779 4.120 0.001 0.000 0.287 27 V C -0.345 175.641 176.094 -0.180 0.000 1.020 27 V CA -0.549 61.704 62.300 -0.079 0.000 0.850 27 V CB 1.162 32.958 31.823 -0.045 0.000 0.987 27 V HN 0.328 nan 8.190 nan 0.000 0.436 28 A N 6.558 129.252 122.820 -0.210 0.000 2.301 28 A HA 0.890 5.210 4.320 0.001 0.000 0.312 28 A C -0.604 176.852 177.584 -0.212 0.000 1.182 28 A CA -0.450 51.358 52.037 -0.383 0.000 0.826 28 A CB 0.497 19.212 19.000 -0.475 0.000 1.134 28 A HN 0.778 nan 8.150 nan 0.000 0.501 29 I N 2.296 122.732 120.570 -0.223 0.000 2.498 29 I HA 0.383 4.553 4.170 0.001 0.000 0.290 29 I C -0.897 175.170 176.117 -0.084 0.000 1.032 29 I CA -0.256 60.973 61.300 -0.120 0.000 1.073 29 I CB 2.031 39.976 38.000 -0.092 0.000 1.251 29 I HN 0.488 nan 8.210 nan 0.000 0.426 30 I N 5.759 126.289 120.570 -0.068 0.000 2.437 30 I HA 0.290 4.461 4.170 0.001 0.000 0.279 30 I C -0.295 175.781 176.117 -0.068 0.000 1.028 30 I CA -0.445 60.829 61.300 -0.042 0.000 1.142 30 I CB 0.934 38.912 38.000 -0.038 0.000 1.266 30 I HN 0.611 nan 8.210 nan 0.000 0.461 31 C N 3.233 122.512 119.300 -0.034 0.000 2.382 31 C HA 0.987 5.447 4.460 0.001 0.000 0.363 31 C C 1.240 176.234 174.990 0.007 0.000 1.213 31 C CA 0.261 59.269 59.018 -0.017 0.000 2.363 31 C CB 0.573 28.322 27.740 0.016 0.000 2.397 31 C HN 1.057 nan 8.230 nan 0.000 0.573 32 G N -0.124 108.695 108.800 0.031 0.000 2.191 32 G HA2 0.382 4.342 3.960 0.001 0.000 0.090 32 G HA3 0.382 4.342 3.960 0.001 0.000 0.090 32 G C -0.149 174.798 174.900 0.079 0.000 1.980 32 G CA 0.650 45.772 45.100 0.037 0.000 1.116 32 G HN 1.810 nan 8.290 nan 0.000 0.313 33 S N -0.930 114.823 115.700 0.088 0.000 3.087 33 S HA 0.510 4.980 4.470 0.001 0.000 0.248 33 S C 1.249 175.904 174.600 0.092 0.000 0.514 33 S CA 0.814 59.072 58.200 0.096 0.000 0.611 33 S CB -0.364 62.900 63.200 0.106 0.000 0.778 33 S HN 2.505 nan 8.310 nan 0.000 0.673 34 G N 4.761 113.610 108.800 0.081 0.000 3.389 34 G HA2 -0.358 3.602 3.960 0.001 0.000 0.322 34 G HA3 -0.358 3.602 3.960 0.001 0.000 0.322 34 G C 1.012 175.958 174.900 0.075 0.000 1.444 34 G CA 1.159 46.303 45.100 0.073 0.000 1.531 34 G HN 1.776 nan 8.290 nan 0.000 1.128 35 L N 1.356 122.629 121.223 0.084 0.000 4.754 35 L HA -0.269 4.071 4.340 0.001 0.000 0.570 35 L C 2.392 179.297 176.870 0.059 0.000 0.866 35 L CA 1.087 55.974 54.840 0.079 0.000 0.846 35 L CB -2.660 39.450 42.059 0.086 0.000 1.896 35 L HN 1.335 nan 8.230 nan 0.000 0.890 36 G N 1.023 109.856 108.800 0.055 0.000 2.990 36 G HA2 -0.446 3.514 3.960 0.001 0.000 0.359 36 G HA3 -0.446 3.514 3.960 0.001 0.000 0.359 36 G C 1.233 176.160 174.900 0.045 0.000 0.951 36 G CA 1.597 46.726 45.100 0.049 0.000 0.794 36 G HN 0.578 nan 8.290 nan 0.000 0.982 37 G N 0.027 108.859 108.800 0.052 0.000 2.491 37 G HA2 -0.131 3.829 3.960 0.001 0.000 0.218 37 G HA3 -0.131 3.829 3.960 0.001 0.000 0.218 37 G C 1.953 176.880 174.900 0.045 0.000 1.180 37 G CA 1.414 46.543 45.100 0.048 0.000 0.774 37 G HN 0.743 nan 8.290 nan 0.000 0.562 38 L N 1.421 122.675 121.223 0.051 0.000 2.211 38 L HA -0.203 4.138 4.340 0.001 0.000 0.216 38 L C 3.254 180.143 176.870 0.032 0.000 1.092 38 L CA 1.785 56.654 54.840 0.048 0.000 0.767 38 L CB -0.839 41.250 42.059 0.049 0.000 0.894 38 L HN 0.429 nan 8.230 nan 0.000 0.437 39 T N -3.137 111.431 114.554 0.023 0.000 2.759 39 T HA -0.196 4.154 4.350 0.001 0.000 0.269 39 T C 1.327 176.041 174.700 0.023 0.000 1.042 39 T CA 1.486 63.594 62.100 0.014 0.000 1.140 39 T CB -0.390 68.482 68.868 0.007 0.000 0.864 39 T HN 0.373 nan 8.240 nan 0.000 0.455 40 D N 1.726 122.144 120.400 0.029 0.000 2.084 40 D HA -0.005 4.636 4.640 0.001 0.000 0.199 40 D C 2.068 178.394 176.300 0.042 0.000 0.981 40 D CA 0.911 54.931 54.000 0.034 0.000 0.841 40 D CB -0.474 40.345 40.800 0.032 0.000 0.997 40 D HN 0.198 nan 8.370 nan 0.000 0.454 41 K N 0.545 120.972 120.400 0.046 0.000 2.259 41 K HA -0.074 4.246 4.320 0.001 0.000 0.206 41 K C 1.012 177.650 176.600 0.063 0.000 1.044 41 K CA 0.187 56.507 56.287 0.054 0.000 0.931 41 K CB -0.579 31.956 32.500 0.059 0.000 0.726 41 K HN 0.190 nan 8.250 nan 0.000 0.467 42 L N 0.339 121.597 121.223 0.058 0.000 2.474 42 L HA 0.055 4.395 4.340 0.001 0.000 0.259 42 L C 0.514 177.444 176.870 0.099 0.000 1.232 42 L CA 0.212 55.096 54.840 0.074 0.000 0.821 42 L CB 0.586 42.669 42.059 0.040 0.000 1.108 42 L HN 0.289 nan 8.230 nan 0.000 0.495 43 T N -1.128 113.519 114.554 0.156 0.000 2.923 43 T HA 0.400 4.751 4.350 0.001 0.000 0.311 43 T C -0.413 174.438 174.700 0.252 0.000 1.183 43 T CA -0.579 61.621 62.100 0.167 0.000 1.020 43 T CB 1.844 70.803 68.868 0.152 0.000 1.165 43 T HN 0.531 nan 8.240 nan 0.000 0.482 44 Q N -0.193 119.737 119.800 0.216 0.000 2.498 44 Q HA -0.105 4.236 4.340 0.001 0.000 0.270 44 Q C 0.066 176.199 176.000 0.223 0.000 0.936 44 Q CA 0.924 56.900 55.803 0.288 0.000 1.078 44 Q CB -1.950 27.108 28.738 0.534 0.000 1.322 44 Q HN 1.530 nan 8.270 nan 0.000 0.582 45 A N 1.045 123.928 122.820 0.106 0.000 2.491 45 A HA 0.340 4.661 4.320 0.001 0.000 0.261 45 A C 0.063 177.646 177.584 -0.001 0.000 1.101 45 A CA 0.653 52.706 52.037 0.026 0.000 0.772 45 A CB 0.371 19.385 19.000 0.024 0.000 1.043 45 A HN 0.402 nan 8.150 nan 0.000 0.501 46 Q N 3.268 123.033 119.800 -0.058 0.000 2.341 46 Q HA 0.535 4.875 4.340 0.001 0.000 0.268 46 Q C -1.183 174.823 176.000 0.009 0.000 1.013 46 Q CA -0.416 55.352 55.803 -0.058 0.000 0.798 46 Q CB 0.848 29.541 28.738 -0.075 0.000 1.253 46 Q HN 0.754 nan 8.270 nan 0.000 0.457 47 I N 4.404 124.926 120.570 -0.081 0.000 2.428 47 I HA 0.332 4.502 4.170 0.001 0.000 0.289 47 I C -0.565 175.481 176.117 -0.120 0.000 1.019 47 I CA -0.339 60.957 61.300 -0.007 0.000 1.351 47 I CB 0.663 38.633 38.000 -0.049 0.000 1.412 47 I HN 0.545 nan 8.210 nan 0.000 0.513 48 F N 2.435 122.420 119.950 0.058 0.000 2.563 48 F HA 0.345 4.872 4.527 0.001 0.000 0.316 48 F C -0.127 175.637 175.800 -0.059 0.000 1.076 48 F CA -1.131 56.903 58.000 0.056 0.000 0.921 48 F CB 1.425 40.518 39.000 0.155 0.000 1.209 48 F HN 0.415 nan 8.300 nan 0.000 0.462 49 D N 0.563 121.041 120.400 0.130 0.000 2.313 49 D HA 0.098 4.739 4.640 0.001 0.000 0.247 49 D C 0.322 176.631 176.300 0.015 0.000 1.094 49 D CA -0.267 53.715 54.000 -0.030 0.000 0.925 49 D CB 0.792 41.585 40.800 -0.012 0.000 1.188 49 D HN 0.382 nan 8.370 nan 0.000 0.430 50 Y N 0.775 121.060 120.300 -0.025 0.000 2.181 50 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 50 Y C 2.644 178.546 175.900 0.002 0.000 1.146 50 Y CA 1.017 59.071 58.100 -0.077 0.000 1.164 50 Y CB -1.148 37.454 38.460 0.237 0.000 0.982 50 Y HN 0.431 nan 8.280 nan 0.000 0.515 51 S N 0.142 115.964 115.700 0.203 0.000 2.402 51 S HA -0.258 4.212 4.470 0.001 0.000 0.233 51 S C 1.510 176.146 174.600 0.060 0.000 1.030 51 S CA 1.677 59.953 58.200 0.128 0.000 1.003 51 S CB -0.620 62.644 63.200 0.106 0.000 0.813 51 S HN 0.634 nan 8.310 nan 0.000 0.477 52 E N 0.851 121.086 120.200 0.059 0.000 2.427 52 E HA 0.203 4.554 4.350 0.001 0.000 0.196 52 E C 0.049 176.509 176.600 -0.234 0.000 1.028 52 E CA 0.249 56.668 56.400 0.031 0.000 0.864 52 E CB -0.187 29.647 29.700 0.223 0.000 0.813 52 E HN 0.652 nan 8.360 nan 0.000 0.514 53 I N 2.368 122.783 120.570 -0.257 0.000 2.331 53 I HA 0.211 4.381 4.170 0.001 0.000 0.292 53 I C -2.255 173.608 176.117 -0.423 0.000 0.998 53 I CA -2.849 58.103 61.300 -0.580 0.000 1.267 53 I CB 0.732 38.468 38.000 -0.440 0.000 1.386 53 I HN -0.322 nan 8.210 nan 0.000 0.476 54 P HA -0.026 nan 4.420 nan 0.000 0.264 54 P C -0.045 177.215 177.300 -0.067 0.000 1.179 54 P CA 0.530 63.422 63.100 -0.345 0.000 0.763 54 P CB 0.142 31.596 31.700 -0.409 0.000 0.806 55 N N -1.640 117.025 118.700 -0.059 0.000 2.809 55 N HA -0.275 4.465 4.740 0.001 0.000 0.244 55 N C -0.276 175.112 175.510 -0.203 0.000 1.018 55 N CA 0.265 53.240 53.050 -0.126 0.000 0.917 55 N CB -1.791 36.565 38.487 -0.218 0.000 1.130 55 N HN 0.316 nan 8.380 nan 0.000 0.591 56 F N 2.217 122.092 119.950 -0.126 0.000 2.504 56 F HA 0.199 4.727 4.527 0.001 0.000 0.369 56 F C -1.519 174.150 175.800 -0.218 0.000 1.082 56 F CA -1.933 56.030 58.000 -0.061 0.000 1.216 56 F CB 0.324 39.358 39.000 0.057 0.000 1.108 56 F HN -0.148 nan 8.300 nan 0.000 0.554 57 P HA -0.209 nan 4.420 nan 0.000 0.261 57 P C -0.625 176.506 177.300 -0.282 0.000 1.140 57 P CA 0.553 63.259 63.100 -0.656 0.000 0.757 57 P CB 0.199 30.875 31.700 -1.707 0.000 0.735 58 R N 2.846 123.276 120.500 -0.116 0.000 2.429 58 R HA 0.159 4.500 4.340 0.001 0.000 0.302 58 R C -0.100 176.302 176.300 0.171 0.000 1.268 58 R CA -0.173 55.963 56.100 0.061 0.000 1.090 58 R CB -0.424 29.898 30.300 0.037 0.000 1.102 58 R HN 0.321 nan 8.270 nan 0.000 0.522 59 S N 3.331 119.225 115.700 0.323 0.000 3.397 59 S HA -0.079 4.391 4.470 0.001 0.000 0.242 59 S C 1.076 175.858 174.600 0.303 0.000 1.173 59 S CA 0.576 59.055 58.200 0.464 0.000 1.225 59 S CB -0.504 63.151 63.200 0.759 0.000 1.188 59 S HN 0.982 nan 8.310 nan 0.000 0.459 60 T N 0.183 114.851 114.554 0.189 0.000 13.179 60 T HA -0.296 4.055 4.350 0.001 0.000 0.419 60 T C 0.255 175.007 174.700 0.087 0.000 1.441 60 T CA 1.872 64.033 62.100 0.101 0.000 2.363 60 T CB -1.191 67.710 68.868 0.055 0.000 2.812 60 T HN 0.452 nan 8.240 nan 0.000 0.639 61 V N 4.066 124.047 119.914 0.110 0.000 2.409 61 V HA 0.536 4.656 4.120 0.001 0.000 0.291 61 V C -2.352 173.824 176.094 0.137 0.000 1.020 61 V CA -1.548 60.807 62.300 0.092 0.000 0.848 61 V CB 1.845 33.706 31.823 0.062 0.000 0.990 61 V HN 0.405 nan 8.190 nan 0.000 0.430 62 P HA 0.148 nan 4.420 nan 0.000 0.264 62 P C 0.901 178.264 177.300 0.105 0.000 1.236 62 P CA 0.296 63.470 63.100 0.124 0.000 0.811 62 P CB 0.920 32.674 31.700 0.089 0.000 0.840 63 G N 2.681 111.557 108.800 0.126 0.000 2.404 63 G HA2 -0.191 3.770 3.960 0.001 0.000 0.215 63 G HA3 -0.191 3.770 3.960 0.001 0.000 0.215 63 G C 0.387 175.398 174.900 0.185 0.000 1.174 63 G CA 0.460 45.645 45.100 0.142 0.000 0.780 63 G HN 0.502 nan 8.290 nan 0.000 0.537 64 H N 1.725 120.857 119.070 0.104 0.000 2.975 64 H HA 0.495 5.052 4.556 0.001 0.000 0.303 64 H C 0.987 176.376 175.328 0.101 0.000 1.023 64 H CA -0.575 55.547 56.048 0.124 0.000 1.473 64 H CB -0.005 29.870 29.762 0.190 0.000 1.498 64 H HN 0.529 nan 8.280 nan 0.000 0.549 65 A N 3.555 126.340 122.820 -0.058 0.000 3.626 65 A HA 0.109 4.429 4.320 0.001 0.000 1.015 65 A C 1.259 178.432 177.584 -0.685 0.000 1.987 65 A CA 1.606 53.410 52.037 -0.388 0.000 3.323 65 A CB -1.345 17.471 19.000 -0.307 0.000 1.687 65 A HN 2.026 nan 8.150 nan 0.000 1.005 66 G N -1.893 106.443 108.800 -0.774 0.000 2.678 66 G HA2 0.317 4.277 3.960 0.001 0.000 0.175 66 G HA3 0.317 4.277 3.960 0.001 0.000 0.175 66 G C -0.356 173.660 174.900 -1.473 0.000 1.078 66 G CA 0.318 44.713 45.100 -1.176 0.000 0.864 66 G HN 1.669 nan 8.290 nan 0.000 0.521 67 R N 0.328 120.200 120.500 -1.048 0.000 2.393 67 R HA 0.719 5.060 4.340 0.001 0.000 0.315 67 R C -0.688 175.407 176.300 -0.343 0.000 0.952 67 R CA -1.128 54.647 56.100 -0.542 0.000 0.842 67 R CB 2.051 32.207 30.300 -0.241 0.000 1.163 67 R HN 0.125 nan 8.270 nan 0.000 0.450 68 L N 3.488 124.644 121.223 -0.111 0.000 2.361 68 L HA 0.169 4.510 4.340 0.001 0.000 0.278 68 L C -0.603 176.330 176.870 0.104 0.000 1.113 68 L CA -0.166 54.705 54.840 0.052 0.000 0.849 68 L CB 1.522 43.629 42.059 0.080 0.000 1.155 68 L HN 0.486 nan 8.230 nan 0.000 0.452 69 V N 6.264 126.159 119.914 -0.032 0.000 2.350 69 V HA 0.365 4.485 4.120 0.001 0.000 0.285 69 V C -0.085 175.945 176.094 -0.107 0.000 1.014 69 V CA -0.657 61.652 62.300 0.015 0.000 0.831 69 V CB 0.750 32.553 31.823 -0.034 0.000 1.000 69 V HN 0.399 nan 8.190 nan 0.000 0.433 70 F N 2.808 122.686 119.950 -0.120 0.000 2.377 70 F HA 0.890 5.418 4.527 0.001 0.000 0.328 70 F C 1.076 176.575 175.800 -0.501 0.000 1.094 70 F CA 0.715 58.527 58.000 -0.314 0.000 1.093 70 F CB 1.830 40.580 39.000 -0.417 0.000 1.214 70 F HN 0.706 nan 8.300 nan 0.000 0.518 71 G N 0.716 109.335 108.800 -0.301 0.000 2.399 71 G HA2 0.310 4.271 3.960 0.001 0.000 0.256 71 G HA3 0.310 4.271 3.960 0.001 0.000 0.256 71 G C -2.126 172.575 174.900 -0.332 0.000 1.236 71 G CA -0.945 43.991 45.100 -0.273 0.000 0.914 71 G HN 0.334 nan 8.290 nan 0.000 0.482 72 F N 0.032 120.050 119.950 0.114 0.000 2.518 72 F HA 0.710 5.237 4.527 0.001 0.000 0.323 72 F C -0.441 175.390 175.800 0.050 0.000 1.129 72 F CA -0.728 57.324 58.000 0.087 0.000 0.920 72 F CB 2.369 41.423 39.000 0.090 0.000 1.160 72 F HN 0.383 nan 8.300 nan 0.000 0.440 73 L N 4.860 126.216 121.223 0.221 0.000 2.372 73 L HA 0.484 4.824 4.340 0.001 0.000 0.273 73 L C 0.127 177.068 176.870 0.120 0.000 0.989 73 L CA -0.420 54.498 54.840 0.130 0.000 0.841 73 L CB 1.014 43.116 42.059 0.072 0.000 1.225 73 L HN 0.663 nan 8.230 nan 0.000 0.414 74 N N 4.368 123.126 118.700 0.097 0.000 2.714 74 N HA -0.200 4.540 4.740 0.001 0.000 0.252 74 N C 0.866 176.412 175.510 0.060 0.000 1.014 74 N CA 1.519 54.606 53.050 0.062 0.000 0.735 74 N CB -0.936 37.578 38.487 0.045 0.000 0.924 74 N HN 1.333 nan 8.380 nan 0.000 0.540 75 G N -0.779 108.066 108.800 0.076 0.000 2.160 75 G HA2 -0.315 3.645 3.960 0.001 0.000 0.251 75 G HA3 -0.315 3.645 3.960 0.001 0.000 0.251 75 G C -0.175 174.799 174.900 0.123 0.000 1.008 75 G CA 0.610 45.742 45.100 0.053 0.000 0.724 75 G HN 0.554 nan 8.290 nan 0.000 0.514 76 R N -0.216 120.398 120.500 0.189 0.000 2.599 76 R HA 0.707 5.047 4.340 0.001 0.000 0.295 76 R C 0.322 176.787 176.300 0.275 0.000 0.963 76 R CA -0.248 55.966 56.100 0.189 0.000 0.883 76 R CB 1.527 31.881 30.300 0.091 0.000 1.171 76 R HN 0.696 nan 8.270 nan 0.000 0.450 77 A N 2.648 125.611 122.820 0.239 0.000 2.473 77 A HA 0.269 4.590 4.320 0.001 0.000 0.282 77 A C -0.036 177.513 177.584 -0.057 0.000 1.163 77 A CA -0.024 52.020 52.037 0.011 0.000 0.827 77 A CB -0.417 18.616 19.000 0.055 0.000 1.098 77 A HN 0.678 nan 8.150 nan 0.000 0.515 78 C N 1.452 120.674 119.300 -0.130 0.000 2.562 78 C HA 0.768 5.228 4.460 0.001 0.000 0.332 78 C C 0.114 174.931 174.990 -0.288 0.000 1.201 78 C CA -0.581 58.337 59.018 -0.166 0.000 1.803 78 C CB 1.580 29.253 27.740 -0.113 0.000 2.328 78 C HN 0.770 nan 8.230 nan 0.000 0.500 79 V N 4.450 124.096 119.914 -0.447 0.000 2.577 79 V HA 0.717 4.837 4.120 0.001 0.000 0.303 79 V C -0.875 174.881 176.094 -0.563 0.000 1.042 79 V CA -0.330 61.514 62.300 -0.760 0.000 0.872 79 V CB 1.519 32.639 31.823 -1.173 0.000 0.998 79 V HN 0.949 nan 8.190 nan 0.000 0.423 80 M N 6.401 125.765 119.600 -0.395 0.000 2.395 80 M HA 0.646 5.127 4.480 0.001 0.000 0.307 80 M C -0.828 175.417 176.300 -0.092 0.000 1.091 80 M CA -0.621 54.549 55.300 -0.216 0.000 0.919 80 M CB 2.290 34.812 32.600 -0.130 0.000 1.662 80 M HN 0.356 nan 8.290 nan 0.000 0.440 81 M N 3.335 122.944 119.600 0.015 0.000 2.105 81 M HA 0.245 4.725 4.480 0.001 0.000 0.350 81 M C -0.439 175.903 176.300 0.069 0.000 1.308 81 M CA -0.151 55.233 55.300 0.140 0.000 1.108 81 M CB 0.806 33.532 32.600 0.210 0.000 1.622 81 M HN 0.565 nan 8.290 nan 0.000 0.468 82 Q N 2.846 122.670 119.800 0.040 0.000 2.360 82 Q HA 0.470 4.810 4.340 0.001 0.000 0.254 82 Q C 0.182 176.209 176.000 0.045 0.000 0.975 82 Q CA -0.127 55.683 55.803 0.012 0.000 0.912 82 Q CB 1.520 30.233 28.738 -0.041 0.000 1.212 82 Q HN 0.987 nan 8.270 nan 0.000 0.452 83 G N 3.019 111.888 108.800 0.115 0.000 2.999 83 G HA2 -0.207 3.753 3.960 0.001 0.000 0.686 83 G HA3 -0.207 3.753 3.960 0.001 0.000 0.686 83 G C -0.687 174.263 174.900 0.084 0.000 1.057 83 G CA -0.654 44.588 45.100 0.237 0.000 0.784 83 G HN 0.626 nan 8.290 nan 0.000 0.575 84 R N 0.769 121.205 120.500 -0.108 0.000 2.939 84 R HA 0.884 5.224 4.340 0.001 0.000 0.254 84 R C -0.446 175.415 176.300 -0.731 0.000 1.123 84 R CA -1.136 54.645 56.100 -0.532 0.000 1.020 84 R CB 0.745 30.791 30.300 -0.422 0.000 1.206 84 R HN 0.329 nan 8.270 nan 0.000 0.491 85 F N -0.218 119.521 119.950 -0.352 0.000 2.377 85 F HA 0.435 4.962 4.527 0.001 0.000 0.328 85 F C 0.223 175.698 175.800 -0.542 0.000 1.094 85 F CA -0.533 57.207 58.000 -0.433 0.000 1.093 85 F CB 0.789 39.344 39.000 -0.741 0.000 1.214 85 F HN 0.381 nan 8.300 nan 0.000 0.518 86 H N 0.663 119.701 119.070 -0.053 0.000 2.821 86 H HA 0.332 4.888 4.556 0.001 0.000 0.373 86 H C 0.729 175.918 175.328 -0.232 0.000 1.165 86 H CA -0.898 54.978 56.048 -0.287 0.000 1.154 86 H CB 1.880 31.095 29.762 -0.912 0.000 1.765 86 H HN 0.727 nan 8.280 nan 0.000 0.549 87 M N 1.380 120.952 119.600 -0.046 0.000 2.080 87 M HA -0.183 4.298 4.480 0.001 0.000 0.260 87 M C 1.515 177.782 176.300 -0.054 0.000 1.068 87 M CA 1.777 57.058 55.300 -0.032 0.000 1.109 87 M CB -0.150 32.456 32.600 0.011 0.000 1.342 87 M HN 0.837 nan 8.290 nan 0.000 0.405 88 Y N -0.112 120.214 120.300 0.043 0.000 2.365 88 Y HA -0.139 4.412 4.550 0.001 0.000 0.287 88 Y C 1.394 177.264 175.900 -0.050 0.000 1.162 88 Y CA 1.545 59.629 58.100 -0.027 0.000 1.260 88 Y CB -1.473 36.943 38.460 -0.073 0.000 0.976 88 Y HN 0.400 nan 8.280 nan 0.000 0.548 89 E N 0.238 120.239 120.200 -0.332 0.000 2.482 89 E HA 0.153 4.503 4.350 0.001 0.000 0.196 89 E C 1.737 178.142 176.600 -0.326 0.000 1.047 89 E CA 0.599 56.866 56.400 -0.223 0.000 0.869 89 E CB -0.153 29.432 29.700 -0.193 0.000 0.836 89 E HN 0.760 nan 8.360 nan 0.000 0.520 90 G N 0.233 108.867 108.800 -0.277 0.000 2.201 90 G HA2 -0.249 3.711 3.960 0.001 0.000 0.212 90 G HA3 -0.249 3.711 3.960 0.001 0.000 0.212 90 G C -0.271 174.401 174.900 -0.380 0.000 0.994 90 G CA -0.466 44.446 45.100 -0.314 0.000 0.644 90 G HN 0.162 nan 8.290 nan 0.000 0.508 91 Y N 2.896 123.054 120.300 -0.237 0.000 2.442 91 Y HA 0.417 4.967 4.550 0.001 0.000 0.330 91 Y C -1.235 174.432 175.900 -0.389 0.000 1.129 91 Y CA -1.649 56.239 58.100 -0.352 0.000 1.365 91 Y CB 0.413 38.667 38.460 -0.343 0.000 1.233 91 Y HN 0.051 nan 8.280 nan 0.000 0.529 92 P HA 0.011 nan 4.420 nan 0.000 0.269 92 P C 0.631 177.625 177.300 -0.511 0.000 1.215 92 P CA 0.005 62.791 63.100 -0.523 0.000 0.780 92 P CB 0.994 32.102 31.700 -0.987 0.000 0.898 93 L N 0.806 121.867 121.223 -0.269 0.000 2.265 93 L HA -0.106 4.234 4.340 0.001 0.000 0.215 93 L C 2.220 179.043 176.870 -0.077 0.000 1.117 93 L CA 1.145 55.904 54.840 -0.136 0.000 0.782 93 L CB -0.711 41.327 42.059 -0.034 0.000 0.914 93 L HN 0.607 nan 8.230 nan 0.000 0.441 94 W N -0.474 120.809 121.300 -0.028 0.000 2.905 94 W HA 0.027 4.687 4.660 0.001 0.000 0.251 94 W C 1.607 178.162 176.519 0.061 0.000 1.305 94 W CA -0.089 57.265 57.345 0.015 0.000 1.465 94 W CB -0.563 28.909 29.460 0.019 0.000 1.122 94 W HN 0.103 nan 8.180 nan 0.000 0.659 95 K N 0.929 121.105 120.400 -0.373 0.000 2.166 95 K HA -0.015 4.305 4.320 0.001 0.000 0.201 95 K C 2.133 178.542 176.600 -0.318 0.000 1.052 95 K CA 0.748 56.824 56.287 -0.351 0.000 0.969 95 K CB -0.084 31.994 32.500 -0.704 0.000 0.761 95 K HN -0.088 nan 8.250 nan 0.000 0.459 96 V N 1.671 121.425 119.914 -0.267 0.000 2.392 96 V HA -0.216 3.904 4.120 0.001 0.000 0.249 96 V C 2.171 178.214 176.094 -0.086 0.000 1.059 96 V CA 2.368 64.574 62.300 -0.157 0.000 1.051 96 V CB -0.598 31.149 31.823 -0.125 0.000 0.658 96 V HN 0.525 nan 8.190 nan 0.000 0.455 97 T N -3.491 111.020 114.554 -0.072 0.000 3.122 97 T HA 0.056 4.406 4.350 0.001 0.000 0.250 97 T C 1.430 176.066 174.700 -0.107 0.000 1.067 97 T CA -0.057 61.984 62.100 -0.098 0.000 0.966 97 T CB -0.317 68.500 68.868 -0.085 0.000 1.002 97 T HN 0.305 nan 8.240 nan 0.000 0.542 98 F N 3.786 123.601 119.950 -0.224 0.000 2.095 98 F HA 0.102 4.629 4.527 0.001 0.000 0.298 98 F C -1.158 174.372 175.800 -0.451 0.000 1.104 98 F CA 0.650 58.490 58.000 -0.267 0.000 1.232 98 F CB -1.196 37.548 39.000 -0.428 0.000 0.987 98 F HN 0.164 nan 8.300 nan 0.000 0.475 99 P HA -0.179 nan 4.420 nan 0.000 0.216 99 P C 2.185 178.706 177.300 -1.299 0.000 1.153 99 P CA 1.964 64.391 63.100 -1.121 0.000 0.858 99 P CB -0.128 31.060 31.700 -0.854 0.000 0.789 100 V N -0.254 119.189 119.914 -0.785 0.000 2.332 100 V HA -0.264 3.856 4.120 0.001 0.000 0.248 100 V C 2.487 178.337 176.094 -0.407 0.000 1.055 100 V CA 1.902 63.909 62.300 -0.488 0.000 1.038 100 V CB -0.977 30.695 31.823 -0.253 0.000 0.651 100 V HN 0.064 nan 8.190 nan 0.000 0.450 101 R N -0.789 119.393 120.500 -0.529 0.000 2.148 101 R HA -0.072 4.268 4.340 0.001 0.000 0.227 101 R C 2.153 178.239 176.300 -0.356 0.000 1.103 101 R CA 0.932 56.700 56.100 -0.554 0.000 0.983 101 R CB -0.256 29.390 30.300 -1.090 0.000 0.874 101 R HN 0.414 nan 8.270 nan 0.000 0.451 102 V N 0.325 119.924 119.914 -0.525 0.000 2.307 102 V HA -0.232 3.889 4.120 0.001 0.000 0.245 102 V C 1.874 177.984 176.094 0.026 0.000 1.045 102 V CA 1.589 63.703 62.300 -0.311 0.000 1.024 102 V CB -0.491 31.053 31.823 -0.466 0.000 0.651 102 V HN 0.159 nan 8.190 nan 0.000 0.449 103 F N 0.748 120.655 119.950 -0.073 0.000 2.091 103 F HA -0.225 4.303 4.527 0.001 0.000 0.299 103 F C 2.489 178.309 175.800 0.033 0.000 1.103 103 F CA 1.914 59.902 58.000 -0.021 0.000 1.228 103 F CB -1.581 37.391 39.000 -0.047 0.000 0.984 103 F HN 0.378 nan 8.300 nan 0.000 0.477 104 H N 0.060 119.214 119.070 0.140 0.000 2.352 104 H HA -0.117 4.440 4.556 0.001 0.000 0.299 104 H C 2.010 177.389 175.328 0.085 0.000 1.097 104 H CA 1.825 57.928 56.048 0.091 0.000 1.311 104 H CB -0.390 29.416 29.762 0.074 0.000 1.377 104 H HN 0.247 nan 8.280 nan 0.000 0.504 105 L N 0.088 121.330 121.223 0.033 0.000 2.291 105 L HA -0.064 4.277 4.340 0.001 0.000 0.214 105 L C 1.996 178.860 176.870 -0.010 0.000 1.120 105 L CA 0.417 55.220 54.840 -0.061 0.000 0.799 105 L CB -0.174 41.893 42.059 0.014 0.000 0.925 105 L HN 0.382 nan 8.230 nan 0.000 0.446 106 L N -0.470 120.793 121.223 0.067 0.000 2.465 106 L HA -0.006 4.334 4.340 0.001 0.000 0.224 106 L C 1.620 178.517 176.870 0.046 0.000 1.145 106 L CA 0.874 55.772 54.840 0.095 0.000 0.834 106 L CB -0.364 41.805 42.059 0.184 0.000 0.944 106 L HN 0.527 nan 8.230 nan 0.000 0.451 107 G N -0.854 107.943 108.800 -0.006 0.000 2.218 107 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 107 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 107 G C 0.361 175.263 174.900 0.003 0.000 0.994 107 G CA -0.060 45.027 45.100 -0.021 0.000 0.637 107 G HN 0.025 nan 8.290 nan 0.000 0.505 108 V N 2.447 122.377 119.914 0.027 0.000 2.752 108 V HA 0.295 4.415 4.120 0.001 0.000 0.306 108 V C 1.313 177.439 176.094 0.053 0.000 1.099 108 V CA 2.014 64.328 62.300 0.023 0.000 1.240 108 V CB 1.221 33.045 31.823 0.002 0.000 0.887 108 V HN 0.701 nan 8.190 nan 0.000 0.499 109 D N 0.941 121.363 120.400 0.037 0.000 2.525 109 D HA 0.121 4.762 4.640 0.001 0.000 0.231 109 D C 0.246 176.570 176.300 0.041 0.000 1.216 109 D CA -0.019 54.013 54.000 0.054 0.000 0.813 109 D CB 0.588 41.414 40.800 0.043 0.000 1.108 109 D HN 0.496 nan 8.370 nan 0.000 0.524 110 T N 0.533 115.102 114.554 0.025 0.000 2.906 110 T HA 0.590 4.940 4.350 0.001 0.000 0.295 110 T C -1.528 173.182 174.700 0.017 0.000 1.061 110 T CA -0.700 61.416 62.100 0.026 0.000 1.000 110 T CB 2.218 71.100 68.868 0.023 0.000 1.103 110 T HN 0.104 nan 8.240 nan 0.000 0.486 111 L N 2.631 123.871 121.223 0.027 0.000 2.385 111 L HA 0.825 5.165 4.340 0.001 0.000 0.273 111 L C -1.511 175.367 176.870 0.012 0.000 0.990 111 L CA -0.595 54.251 54.840 0.009 0.000 0.821 111 L CB 1.702 43.767 42.059 0.008 0.000 1.279 111 L HN 0.467 nan 8.230 nan 0.000 0.412 112 V N 5.594 125.497 119.914 -0.020 0.000 2.448 112 V HA 0.716 4.837 4.120 0.001 0.000 0.295 112 V C -0.425 175.557 176.094 -0.187 0.000 1.025 112 V CA -0.447 61.813 62.300 -0.066 0.000 0.859 112 V CB 1.859 33.699 31.823 0.028 0.000 0.988 112 V HN 0.694 nan 8.190 nan 0.000 0.431 113 V N 2.086 121.804 119.914 -0.326 0.000 2.823 113 V HA 1.046 5.166 4.120 0.001 0.000 0.312 113 V C -0.262 175.526 176.094 -0.509 0.000 1.072 113 V CA -0.293 61.817 62.300 -0.317 0.000 0.937 113 V CB 1.900 33.573 31.823 -0.251 0.000 1.013 113 V HN 0.968 nan 8.190 nan 0.000 0.430 114 T N 0.655 114.974 114.554 -0.391 0.000 2.816 114 T HA 0.854 5.205 4.350 0.001 0.000 0.299 114 T C -0.943 173.651 174.700 -0.176 0.000 1.230 114 T CA -0.247 61.601 62.100 -0.420 0.000 1.007 114 T CB 2.212 70.848 68.868 -0.386 0.000 1.289 114 T HN 1.804 nan 8.240 nan 0.000 0.508 115 N N -0.345 118.315 118.700 -0.067 0.000 3.227 115 N HA 0.633 5.373 4.740 0.001 0.000 0.241 115 N C -1.447 174.126 175.510 0.105 0.000 1.480 115 N CA -0.735 52.329 53.050 0.023 0.000 0.886 115 N CB 1.074 39.554 38.487 -0.011 0.000 1.406 115 N HN 1.057 nan 8.380 nan 0.000 0.514 116 A N -0.486 122.418 122.820 0.141 0.000 2.295 116 A HA 0.977 5.297 4.320 0.001 0.000 0.318 116 A C -0.438 177.265 177.584 0.197 0.000 1.134 116 A CA -0.028 52.100 52.037 0.152 0.000 0.827 116 A CB 0.507 19.589 19.000 0.138 0.000 1.136 116 A HN 1.442 nan 8.150 nan 0.000 0.493 117 A N 0.116 123.045 122.820 0.181 0.000 2.605 117 A HA 0.711 5.031 4.320 0.001 0.000 0.294 117 A C -0.081 177.585 177.584 0.137 0.000 1.062 117 A CA -0.016 52.142 52.037 0.203 0.000 0.682 117 A CB 0.659 19.842 19.000 0.305 0.000 1.278 117 A HN 2.017 nan 8.150 nan 0.000 0.410 118 G N -0.073 108.788 108.800 0.101 0.000 2.395 118 G HA2 0.565 4.526 3.960 0.001 0.000 0.283 118 G HA3 0.565 4.526 3.960 0.001 0.000 0.283 118 G C 0.339 175.284 174.900 0.075 0.000 1.178 118 G CA 0.204 45.338 45.100 0.058 0.000 0.837 118 G HN 1.379 nan 8.290 nan 0.000 0.518 119 G N 0.191 109.043 108.800 0.086 0.000 2.372 119 G HA2 0.450 4.410 3.960 0.001 0.000 0.283 119 G HA3 0.450 4.410 3.960 0.001 0.000 0.283 119 G C 0.584 175.486 174.900 0.003 0.000 1.177 119 G CA -0.534 44.649 45.100 0.139 0.000 0.842 119 G HN 0.508 nan 8.290 nan 0.000 0.503 120 L N 1.755 122.934 121.223 -0.075 0.000 2.526 120 L HA 0.201 4.542 4.340 0.001 0.000 0.210 120 L C 1.232 177.962 176.870 -0.232 0.000 1.048 120 L CA -0.317 54.444 54.840 -0.131 0.000 0.852 120 L CB -0.024 41.967 42.059 -0.113 0.000 1.128 120 L HN 0.416 nan 8.230 nan 0.000 0.482 121 N N 2.267 120.699 118.700 -0.447 0.000 2.411 121 N HA -0.034 4.706 4.740 0.001 0.000 0.265 121 N C -1.679 173.569 175.510 -0.437 0.000 1.266 121 N CA -0.652 52.033 53.050 -0.610 0.000 0.889 121 N CB 1.381 39.059 38.487 -1.348 0.000 1.069 121 N HN 0.045 nan 8.380 nan 0.000 0.476 122 P HA -0.132 nan 4.420 nan 0.000 0.221 122 P C 1.124 178.374 177.300 -0.085 0.000 1.150 122 P CA 0.804 63.824 63.100 -0.133 0.000 0.800 122 P CB 0.373 32.015 31.700 -0.098 0.000 0.787 123 K N -0.700 119.637 120.400 -0.105 0.000 2.160 123 K HA -0.091 4.229 4.320 0.001 0.000 0.206 123 K C 0.711 177.413 176.600 0.169 0.000 1.047 123 K CA 0.737 57.029 56.287 0.010 0.000 0.930 123 K CB -0.344 32.165 32.500 0.015 0.000 0.720 123 K HN 0.020 nan 8.250 nan 0.000 0.450 124 F N 1.310 121.247 119.950 -0.022 0.000 2.435 124 F HA 0.189 4.717 4.527 0.001 0.000 0.316 124 F C 0.673 176.460 175.800 -0.022 0.000 1.220 124 F CA -0.466 57.520 58.000 -0.024 0.000 1.241 124 F CB 0.269 39.254 39.000 -0.025 0.000 1.234 124 F HN -0.057 nan 8.300 nan 0.000 0.569 125 E N -0.914 119.390 120.200 0.172 0.000 2.408 125 E HA 0.409 4.759 4.350 0.001 0.000 0.275 125 E C -1.468 175.158 176.600 0.044 0.000 0.935 125 E CA -1.003 55.446 56.400 0.082 0.000 0.775 125 E CB 2.663 32.392 29.700 0.049 0.000 1.277 125 E HN 0.152 nan 8.360 nan 0.000 0.455 126 V N 1.887 121.818 119.914 0.029 0.000 2.617 126 V HA 0.187 4.307 4.120 0.001 0.000 0.304 126 V C 1.350 177.446 176.094 0.003 0.000 1.040 126 V CA 2.184 64.493 62.300 0.015 0.000 1.149 126 V CB 0.336 32.164 31.823 0.008 0.000 0.914 126 V HN 1.058 nan 8.190 nan 0.000 0.487 127 G N 3.694 112.490 108.800 -0.006 0.000 2.254 127 G HA2 -0.190 3.771 3.960 0.001 0.000 0.225 127 G HA3 -0.190 3.771 3.960 0.001 0.000 0.225 127 G C 0.046 174.913 174.900 -0.055 0.000 1.003 127 G CA 0.031 45.121 45.100 -0.016 0.000 0.622 127 G HN 0.659 nan 8.290 nan 0.000 0.507 128 D N 1.176 121.523 120.400 -0.088 0.000 2.419 128 D HA 0.393 5.033 4.640 0.001 0.000 0.236 128 D C 0.789 176.937 176.300 -0.254 0.000 1.165 128 D CA 0.526 54.412 54.000 -0.190 0.000 0.882 128 D CB 1.085 41.718 40.800 -0.279 0.000 1.201 128 D HN 0.593 nan 8.370 nan 0.000 0.443 129 I N -0.000 120.335 120.570 -0.391 0.000 2.493 129 I HA 0.451 4.622 4.170 0.001 0.000 0.298 129 I C -0.976 174.847 176.117 -0.489 0.000 0.998 129 I CA -1.232 59.813 61.300 -0.424 0.000 1.137 129 I CB 1.191 38.846 38.000 -0.576 0.000 1.310 129 I HN 0.351 nan 8.210 nan 0.000 0.445 130 M N 7.007 126.411 119.600 -0.326 0.000 2.243 130 M HA 0.440 4.920 4.480 0.001 0.000 0.324 130 M C -1.698 174.550 176.300 -0.087 0.000 1.031 130 M CA -0.911 54.208 55.300 -0.301 0.000 0.949 130 M CB 1.577 34.006 32.600 -0.286 0.000 1.615 130 M HN 0.717 nan 8.290 nan 0.000 0.430 131 L N 5.892 127.065 121.223 -0.084 0.000 2.380 131 L HA 0.388 4.728 4.340 0.001 0.000 0.273 131 L C -0.751 176.133 176.870 0.023 0.000 1.138 131 L CA 0.345 55.227 54.840 0.070 0.000 0.832 131 L CB 0.639 42.746 42.059 0.079 0.000 1.124 131 L HN 0.657 nan 8.230 nan 0.000 0.454 132 I N 5.965 126.518 120.570 -0.028 0.000 2.308 132 I HA 0.202 4.372 4.170 0.001 0.000 0.293 132 I C 1.212 177.103 176.117 -0.378 0.000 1.078 132 I CA -0.020 61.137 61.300 -0.239 0.000 1.292 132 I CB 0.504 38.262 38.000 -0.403 0.000 1.423 132 I HN 0.727 nan 8.210 nan 0.000 0.493 133 R N 3.367 123.714 120.500 -0.254 0.000 2.223 133 R HA 0.086 4.426 4.340 0.001 0.000 0.198 133 R C -0.101 176.049 176.300 -0.250 0.000 0.984 133 R CA 0.671 56.675 56.100 -0.161 0.000 1.018 133 R CB 0.469 30.753 30.300 -0.026 0.000 0.945 133 R HN 0.677 nan 8.270 nan 0.000 0.479 134 D N -1.056 119.121 120.400 -0.371 0.000 2.694 134 D HA 0.111 4.752 4.640 0.001 0.000 0.260 134 D C -1.611 174.608 176.300 -0.136 0.000 1.250 134 D CA -0.509 53.356 54.000 -0.226 0.000 0.763 134 D CB 1.216 41.985 40.800 -0.052 0.000 1.311 134 D HN 0.298 nan 8.370 nan 0.000 0.420 135 H N -0.537 118.585 119.070 0.087 0.000 2.834 135 H HA 0.712 5.269 4.556 0.001 0.000 0.369 135 H C -0.703 174.673 175.328 0.081 0.000 1.174 135 H CA -1.011 55.111 56.048 0.123 0.000 1.165 135 H CB 1.658 31.557 29.762 0.227 0.000 1.820 135 H HN 0.232 nan 8.280 nan 0.000 0.558 136 I N 2.172 122.907 120.570 0.276 0.000 2.389 136 I HA 0.065 4.235 4.170 0.001 0.000 0.288 136 I C -0.175 175.919 176.117 -0.039 0.000 0.999 136 I CA -0.694 60.671 61.300 0.108 0.000 1.129 136 I CB 1.494 39.521 38.000 0.045 0.000 1.288 136 I HN 0.525 nan 8.210 nan 0.000 0.444 137 N N 7.395 125.978 118.700 -0.196 0.000 3.234 137 N HA 0.268 5.008 4.740 0.001 0.000 0.272 137 N C 0.785 175.967 175.510 -0.546 0.000 1.254 137 N CA -0.113 52.740 53.050 -0.328 0.000 1.087 137 N CB 0.461 38.779 38.487 -0.282 0.000 1.356 137 N HN 0.644 nan 8.380 nan 0.000 0.511 138 L N 1.566 122.551 121.223 -0.397 0.000 2.012 138 L HA -0.086 4.254 4.340 0.001 0.000 0.210 138 L C -0.588 176.182 176.870 -0.167 0.000 1.073 138 L CA 1.410 56.061 54.840 -0.315 0.000 0.748 138 L CB -1.279 40.723 42.059 -0.095 0.000 0.891 138 L HN 0.341 nan 8.230 nan 0.000 0.431 139 P HA -0.145 nan 4.420 nan 0.000 0.216 139 P C 1.551 178.833 177.300 -0.029 0.000 1.150 139 P CA 1.687 64.762 63.100 -0.041 0.000 0.837 139 P CB -0.207 31.473 31.700 -0.034 0.000 0.786 140 G N -1.218 107.522 108.800 -0.100 0.000 2.432 140 G HA2 -0.257 3.703 3.960 0.001 0.000 0.219 140 G HA3 -0.257 3.703 3.960 0.001 0.000 0.219 140 G C 1.156 176.118 174.900 0.104 0.000 1.135 140 G CA 0.298 45.378 45.100 -0.035 0.000 0.767 140 G HN 0.113 nan 8.290 nan 0.000 0.550 141 F N 1.841 121.816 119.950 0.041 0.000 2.202 141 F HA -0.027 4.500 4.527 0.001 0.000 0.301 141 F C 2.756 178.577 175.800 0.034 0.000 1.082 141 F CA 1.015 59.039 58.000 0.040 0.000 1.313 141 F CB -0.546 38.476 39.000 0.036 0.000 1.024 141 F HN 0.097 nan 8.300 nan 0.000 0.495 142 S N -1.534 114.301 115.700 0.225 0.000 2.548 142 S HA 0.372 4.843 4.470 0.001 0.000 0.215 142 S C 1.810 176.467 174.600 0.094 0.000 0.976 142 S CA 0.631 58.911 58.200 0.133 0.000 0.908 142 S CB 0.382 63.641 63.200 0.098 0.000 0.781 142 S HN 0.566 nan 8.310 nan 0.000 0.519 143 G N 0.772 109.628 108.800 0.093 0.000 2.705 143 G HA2 -0.130 3.830 3.960 0.001 0.000 0.193 143 G HA3 -0.130 3.830 3.960 0.001 0.000 0.193 143 G C -0.074 174.860 174.900 0.056 0.000 1.015 143 G CA -0.626 44.516 45.100 0.070 0.000 0.743 143 G HN 0.311 nan 8.290 nan 0.000 0.476 144 Q N 1.651 121.477 119.800 0.044 0.000 2.844 144 Q HA 0.284 4.624 4.340 0.001 0.000 0.235 144 Q C -0.615 175.394 176.000 0.015 0.000 1.336 144 Q CA -0.048 55.771 55.803 0.027 0.000 1.026 144 Q CB 0.420 29.166 28.738 0.014 0.000 1.513 144 Q HN 0.508 nan 8.270 nan 0.000 0.577 145 N N 2.198 120.913 118.700 0.025 0.000 2.296 145 N HA 0.273 5.014 4.740 0.001 0.000 0.294 145 N C -2.203 173.315 175.510 0.013 0.000 1.033 145 N CA -1.922 51.135 53.050 0.012 0.000 0.839 145 N CB 2.147 40.650 38.487 0.027 0.000 1.395 145 N HN -0.025 nan 8.380 nan 0.000 0.479 146 P HA 0.010 nan 4.420 nan 0.000 0.230 146 P C 1.125 178.423 177.300 -0.003 0.000 1.158 146 P CA 0.741 63.850 63.100 0.015 0.000 0.769 146 P CB 0.465 32.154 31.700 -0.018 0.000 0.807 147 L N -1.226 119.958 121.223 -0.064 0.000 2.558 147 L HA 0.130 4.470 4.340 0.001 0.000 0.225 147 L C 1.580 178.403 176.870 -0.079 0.000 1.128 147 L CA -0.343 54.414 54.840 -0.138 0.000 0.868 147 L CB -0.542 41.380 42.059 -0.229 0.000 1.006 147 L HN -0.075 nan 8.230 nan 0.000 0.454 148 R N 1.349 121.840 120.500 -0.016 0.000 2.583 148 R HA 0.293 4.633 4.340 0.001 0.000 0.274 148 R C 0.345 176.635 176.300 -0.017 0.000 0.998 148 R CA 1.097 57.198 56.100 0.001 0.000 1.081 148 R CB 0.163 30.486 30.300 0.038 0.000 0.940 148 R HN 0.234 nan 8.270 nan 0.000 0.413 149 G N 3.507 112.289 108.800 -0.029 0.000 2.525 149 G HA2 -0.141 3.820 3.960 0.001 0.000 0.685 149 G HA3 -0.141 3.820 3.960 0.001 0.000 0.685 149 G C -2.676 172.191 174.900 -0.055 0.000 1.290 149 G CA -0.827 44.245 45.100 -0.048 0.000 0.915 149 G HN 0.603 nan 8.290 nan 0.000 0.548 150 P HA 0.265 nan 4.420 nan 0.000 0.266 150 P C -0.014 177.268 177.300 -0.029 0.000 1.195 150 P CA -0.067 63.010 63.100 -0.038 0.000 0.768 150 P CB 0.464 32.148 31.700 -0.025 0.000 0.838 151 N N 1.721 120.402 118.700 -0.032 0.000 2.518 151 N HA 0.106 4.846 4.740 0.001 0.000 0.283 151 N C -0.793 174.766 175.510 0.082 0.000 1.119 151 N CA -0.300 52.752 53.050 0.003 0.000 0.983 151 N CB 0.495 38.965 38.487 -0.030 0.000 1.139 151 N HN 0.221 nan 8.380 nan 0.000 0.465 152 D N 2.198 122.714 120.400 0.193 0.000 2.412 152 D HA 0.087 4.728 4.640 0.001 0.000 0.224 152 D C 0.466 176.878 176.300 0.187 0.000 1.093 152 D CA -0.243 53.888 54.000 0.219 0.000 0.850 152 D CB 1.026 42.056 40.800 0.383 0.000 1.046 152 D HN 0.587 nan 8.370 nan 0.000 0.507 153 E N 2.964 123.203 120.200 0.066 0.000 2.233 153 E HA -0.190 4.161 4.350 0.001 0.000 0.199 153 E C 1.534 178.121 176.600 -0.022 0.000 1.004 153 E CA 1.210 57.621 56.400 0.018 0.000 0.819 153 E CB 0.126 29.814 29.700 -0.020 0.000 0.738 153 E HN 0.448 nan 8.360 nan 0.000 0.478 154 R N -1.530 118.922 120.500 -0.081 0.000 2.280 154 R HA -0.029 4.311 4.340 0.001 0.000 0.207 154 R C 1.088 177.285 176.300 -0.171 0.000 1.043 154 R CA 0.622 56.613 56.100 -0.182 0.000 1.006 154 R CB 0.008 30.068 30.300 -0.400 0.000 0.885 154 R HN 0.203 nan 8.270 nan 0.000 0.467 155 F N -1.242 118.725 119.950 0.027 0.000 2.559 155 F HA 0.339 4.866 4.527 0.001 0.000 0.286 155 F C 1.255 176.834 175.800 -0.370 0.000 1.108 155 F CA 0.570 58.515 58.000 -0.092 0.000 1.436 155 F CB 0.861 39.858 39.000 -0.004 0.000 1.130 155 F HN 0.006 nan 8.300 nan 0.000 0.584 156 G N -0.955 107.710 108.800 -0.226 0.000 2.315 156 G HA2 0.179 4.139 3.960 0.001 0.000 0.294 156 G HA3 0.179 4.139 3.960 0.001 0.000 0.294 156 G C -1.842 172.930 174.900 -0.214 0.000 1.300 156 G CA -0.978 43.767 45.100 -0.591 0.000 0.843 156 G HN -0.227 nan 8.290 nan 0.000 0.527 157 D N -0.723 119.609 120.400 -0.114 0.000 2.398 157 D HA 0.343 4.984 4.640 0.001 0.000 0.247 157 D C 1.549 177.925 176.300 0.126 0.000 1.227 157 D CA -0.385 53.643 54.000 0.046 0.000 0.980 157 D CB 1.511 42.343 40.800 0.052 0.000 1.106 157 D HN 0.475 nan 8.370 nan 0.000 0.493 158 R N 0.030 120.491 120.500 -0.064 0.000 2.062 158 R HA -0.046 4.295 4.340 0.001 0.000 0.229 158 R C 0.259 176.291 176.300 -0.446 0.000 1.128 158 R CA 1.355 57.241 56.100 -0.358 0.000 0.960 158 R CB -0.182 29.708 30.300 -0.684 0.000 0.855 158 R HN 0.322 nan 8.270 nan 0.000 0.432 159 F N 3.042 123.044 119.950 0.087 0.000 2.366 159 F HA 0.447 4.974 4.527 0.001 0.000 0.328 159 F C -1.887 173.963 175.800 0.082 0.000 1.180 159 F CA -2.686 55.358 58.000 0.073 0.000 1.232 159 F CB 0.518 39.550 39.000 0.054 0.000 1.513 159 F HN 0.056 nan 8.300 nan 0.000 0.540 160 P HA 0.459 nan 4.420 nan 0.000 0.276 160 P C -0.660 176.728 177.300 0.145 0.000 1.252 160 P CA -0.387 62.815 63.100 0.170 0.000 0.802 160 P CB 1.517 33.330 31.700 0.188 0.000 1.035 161 A N 1.969 124.852 122.820 0.105 0.000 2.303 161 A HA 0.544 4.865 4.320 0.001 0.000 0.317 161 A C 0.753 178.376 177.584 0.066 0.000 1.149 161 A CA -0.527 51.562 52.037 0.086 0.000 0.822 161 A CB 0.520 19.560 19.000 0.066 0.000 1.131 161 A HN 0.486 nan 8.150 nan 0.000 0.493 162 M N 1.496 121.134 119.600 0.063 0.000 2.306 162 M HA 0.028 4.509 4.480 0.001 0.000 0.292 162 M C 1.755 178.060 176.300 0.008 0.000 1.018 162 M CA 0.784 56.104 55.300 0.034 0.000 1.007 162 M CB -0.759 31.880 32.600 0.065 0.000 1.510 162 M HN 0.887 nan 8.290 nan 0.000 0.537 163 S N 1.425 117.143 115.700 0.031 0.000 2.400 163 S HA -0.138 4.332 4.470 0.001 0.000 0.232 163 S C 0.868 175.489 174.600 0.036 0.000 1.025 163 S CA 1.587 59.806 58.200 0.032 0.000 0.993 163 S CB -0.712 62.511 63.200 0.039 0.000 0.808 163 S HN 0.554 nan 8.310 nan 0.000 0.478 164 D N 0.812 121.230 120.400 0.029 0.000 3.058 164 D HA 0.587 5.227 4.640 0.001 0.000 0.272 164 D C 0.922 177.225 176.300 0.004 0.000 1.350 164 D CA 0.061 54.082 54.000 0.035 0.000 0.863 164 D CB 0.225 41.043 40.800 0.030 0.000 1.064 164 D HN 0.341 nan 8.370 nan 0.000 0.488 165 A N -0.197 122.602 122.820 -0.034 0.000 1.970 165 A HA -0.030 4.291 4.320 0.001 0.000 0.216 165 A C 0.279 177.632 177.584 -0.384 0.000 1.170 165 A CA 0.424 52.325 52.037 -0.226 0.000 0.645 165 A CB -0.500 18.296 19.000 -0.340 0.000 0.816 165 A HN 0.313 nan 8.150 nan 0.000 0.447 166 Y N 1.094 121.408 120.300 0.024 0.000 2.676 166 Y HA 0.332 4.882 4.550 0.001 0.000 0.338 166 Y C -0.012 175.941 175.900 0.089 0.000 1.057 166 Y CA -1.580 56.559 58.100 0.064 0.000 1.314 166 Y CB -0.166 38.328 38.460 0.057 0.000 1.164 166 Y HN 0.275 nan 8.280 nan 0.000 0.509 167 D N 2.085 122.571 120.400 0.145 0.000 3.061 167 D HA -0.171 4.470 4.640 0.001 0.000 0.226 167 D C 1.559 177.937 176.300 0.130 0.000 1.168 167 D CA 0.571 54.639 54.000 0.113 0.000 0.822 167 D CB 0.707 41.563 40.800 0.094 0.000 1.152 167 D HN 0.557 nan 8.370 nan 0.000 0.555 168 R N 2.357 122.915 120.500 0.097 0.000 2.083 168 R HA -0.163 4.178 4.340 0.001 0.000 0.237 168 R C 1.769 178.104 176.300 0.060 0.000 1.137 168 R CA 2.174 58.325 56.100 0.086 0.000 0.951 168 R CB -0.448 29.892 30.300 0.066 0.000 0.851 168 R HN 0.559 nan 8.270 nan 0.000 0.434 169 T N 1.215 115.791 114.554 0.037 0.000 2.570 169 T HA -0.234 4.116 4.350 0.001 0.000 0.266 169 T C 1.752 176.442 174.700 -0.016 0.000 1.071 169 T CA 1.853 63.960 62.100 0.010 0.000 1.172 169 T CB -0.219 68.648 68.868 -0.001 0.000 0.864 169 T HN 0.149 nan 8.240 nan 0.000 0.421 170 M N 0.881 120.458 119.600 -0.039 0.000 2.195 170 M HA -0.044 4.436 4.480 0.001 0.000 0.260 170 M C 2.252 178.472 176.300 -0.133 0.000 1.066 170 M CA 1.389 56.589 55.300 -0.167 0.000 1.089 170 M CB -1.103 31.375 32.600 -0.203 0.000 1.377 170 M HN 0.240 nan 8.290 nan 0.000 0.411 171 R N -0.679 119.852 120.500 0.052 0.000 2.092 171 R HA -0.139 4.201 4.340 0.001 0.000 0.231 171 R C 2.249 178.592 176.300 0.071 0.000 1.119 171 R CA 1.173 57.351 56.100 0.129 0.000 0.970 171 R CB -0.146 30.263 30.300 0.182 0.000 0.864 171 R HN 0.467 nan 8.270 nan 0.000 0.440 172 Q N 0.099 119.923 119.800 0.040 0.000 1.990 172 Q HA -0.101 4.240 4.340 0.001 0.000 0.200 172 Q C 2.077 178.092 176.000 0.024 0.000 0.980 172 Q CA 1.514 57.339 55.803 0.037 0.000 0.832 172 Q CB 0.059 28.814 28.738 0.029 0.000 0.897 172 Q HN 0.204 nan 8.270 nan 0.000 0.427 173 R N 0.124 120.613 120.500 -0.017 0.000 2.143 173 R HA -0.255 4.085 4.340 0.001 0.000 0.239 173 R C 2.312 178.607 176.300 -0.010 0.000 1.126 173 R CA 1.555 57.635 56.100 -0.035 0.000 0.927 173 R CB -0.816 29.430 30.300 -0.089 0.000 0.860 173 R HN 0.286 nan 8.270 nan 0.000 0.433 174 A N 1.141 123.930 122.820 -0.051 0.000 1.927 174 A HA -0.200 4.121 4.320 0.001 0.000 0.220 174 A C 2.268 179.990 177.584 0.229 0.000 1.185 174 A CA 1.644 53.716 52.037 0.058 0.000 0.639 174 A CB -0.685 18.370 19.000 0.092 0.000 0.820 174 A HN 0.226 nan 8.150 nan 0.000 0.451 175 L N 0.106 121.426 121.223 0.161 0.000 2.093 175 L HA -0.178 4.163 4.340 0.001 0.000 0.208 175 L C 3.032 180.026 176.870 0.206 0.000 1.085 175 L CA 1.608 56.547 54.840 0.165 0.000 0.755 175 L CB -0.504 41.615 42.059 0.100 0.000 0.904 175 L HN 0.634 nan 8.230 nan 0.000 0.435 176 S N -0.780 115.006 115.700 0.144 0.000 2.336 176 S HA -0.228 4.243 4.470 0.001 0.000 0.214 176 S C 1.988 176.685 174.600 0.162 0.000 1.032 176 S CA 1.752 60.026 58.200 0.124 0.000 1.001 176 S CB -1.005 62.237 63.200 0.070 0.000 0.953 176 S HN 0.380 nan 8.310 nan 0.000 0.430 177 T N 0.579 115.222 114.554 0.148 0.000 2.903 177 T HA -0.174 4.177 4.350 0.001 0.000 0.263 177 T C 1.173 176.061 174.700 0.314 0.000 1.100 177 T CA 1.642 63.847 62.100 0.174 0.000 1.135 177 T CB -0.597 68.347 68.868 0.126 0.000 0.807 177 T HN 0.738 nan 8.240 nan 0.000 0.542 178 W N 0.981 122.384 121.300 0.173 0.000 2.699 178 W HA 0.210 4.870 4.660 0.001 0.000 0.265 178 W C 1.736 178.288 176.519 0.055 0.000 1.210 178 W CA 0.028 57.475 57.345 0.169 0.000 1.414 178 W CB -0.051 29.492 29.460 0.138 0.000 1.043 178 W HN 0.142 nan 8.180 nan 0.000 0.599 179 K N 0.942 121.462 120.400 0.201 0.000 2.057 179 K HA -0.191 4.129 4.320 0.001 0.000 0.206 179 K C 1.391 177.978 176.600 -0.021 0.000 1.050 179 K CA 1.742 58.067 56.287 0.062 0.000 0.935 179 K CB -0.312 32.260 32.500 0.119 0.000 0.715 179 K HN 0.168 nan 8.250 nan 0.000 0.439 180 Q N 0.777 120.589 119.800 0.019 0.000 2.800 180 Q HA 0.039 4.380 4.340 0.001 0.000 0.261 180 Q C 0.196 176.171 176.000 -0.042 0.000 1.093 180 Q CA 0.388 56.186 55.803 -0.008 0.000 0.943 180 Q CB -0.372 28.375 28.738 0.015 0.000 1.591 180 Q HN 0.314 nan 8.270 nan 0.000 0.429 181 M N -1.955 117.570 119.600 -0.126 0.000 3.407 181 M HA 0.276 4.756 4.480 0.001 0.000 0.510 181 M C 0.409 176.555 176.300 -0.256 0.000 1.531 181 M CA -0.280 54.917 55.300 -0.172 0.000 0.783 181 M CB 0.480 32.967 32.600 -0.189 0.000 1.750 181 M HN 0.253 nan 8.290 nan 0.000 0.609 182 G N 2.378 111.037 108.800 -0.235 0.000 3.074 182 G HA2 -0.120 3.840 3.960 0.001 0.000 0.339 182 G HA3 -0.120 3.840 3.960 0.001 0.000 0.339 182 G C -0.598 174.110 174.900 -0.320 0.000 0.185 182 G CA 0.198 45.163 45.100 -0.224 0.000 1.253 182 G HN 0.551 nan 8.290 nan 0.000 0.552 183 E N 1.849 121.865 120.200 -0.307 0.000 2.408 183 E HA 0.246 4.597 4.350 0.001 0.000 0.275 183 E C 0.725 177.270 176.600 -0.092 0.000 0.935 183 E CA -0.810 55.423 56.400 -0.278 0.000 0.775 183 E CB 1.414 30.801 29.700 -0.523 0.000 1.277 183 E HN 0.483 nan 8.360 nan 0.000 0.455 184 Q N 0.055 119.821 119.800 -0.057 0.000 2.230 184 Q HA 0.036 4.376 4.340 0.001 0.000 0.202 184 Q C 0.351 176.372 176.000 0.035 0.000 0.963 184 Q CA 1.154 56.952 55.803 -0.008 0.000 0.866 184 Q CB 0.095 28.826 28.738 -0.012 0.000 0.931 184 Q HN 0.032 nan 8.270 nan 0.000 0.452 185 R N 0.928 121.475 120.500 0.079 0.000 2.589 185 R HA 0.368 4.708 4.340 0.001 0.000 0.293 185 R C -0.400 176.050 176.300 0.249 0.000 0.963 185 R CA -0.451 55.720 56.100 0.119 0.000 0.905 185 R CB 1.131 31.484 30.300 0.089 0.000 1.144 185 R HN 0.237 nan 8.270 nan 0.000 0.459 186 E N 0.900 121.200 120.200 0.167 0.000 2.392 186 E HA 0.049 4.399 4.350 0.001 0.000 0.259 186 E C -0.260 176.286 176.600 -0.090 0.000 1.108 186 E CA -0.591 55.922 56.400 0.189 0.000 0.916 186 E CB 0.704 30.451 29.700 0.079 0.000 0.989 186 E HN 0.097 nan 8.360 nan 0.000 0.432 187 L N 3.329 124.292 121.223 -0.433 0.000 2.462 187 L HA -0.017 4.324 4.340 0.001 0.000 0.272 187 L C -0.270 176.333 176.870 -0.445 0.000 1.166 187 L CA 0.715 55.012 54.840 -0.905 0.000 0.880 187 L CB 0.429 41.883 42.059 -1.008 0.000 1.142 187 L HN 0.414 nan 8.230 nan 0.000 0.473 188 Q N 4.121 123.642 119.800 -0.465 0.000 2.205 188 Q HA 0.422 4.762 4.340 0.001 0.000 0.249 188 Q C -0.756 175.112 176.000 -0.221 0.000 0.948 188 Q CA -0.429 55.169 55.803 -0.342 0.000 0.895 188 Q CB 1.913 30.267 28.738 -0.640 0.000 1.249 188 Q HN 0.598 nan 8.270 nan 0.000 0.458 189 E N -0.862 119.298 120.200 -0.065 0.000 2.314 189 E HA 0.668 5.019 4.350 0.001 0.000 0.272 189 E C -0.999 175.662 176.600 0.102 0.000 0.884 189 E CA -0.467 55.936 56.400 0.005 0.000 0.753 189 E CB 1.996 31.707 29.700 0.018 0.000 1.213 189 E HN 0.791 nan 8.360 nan 0.000 0.432 190 G N 0.989 109.840 108.800 0.085 0.000 2.335 190 G HA2 0.127 4.087 3.960 0.001 0.000 0.291 190 G HA3 0.127 4.087 3.960 0.001 0.000 0.291 190 G C -1.263 173.674 174.900 0.061 0.000 1.261 190 G CA -0.654 44.513 45.100 0.111 0.000 0.871 190 G HN 0.354 nan 8.290 nan 0.000 0.491 191 T N 0.739 115.339 114.554 0.077 0.000 2.767 191 T HA 0.502 4.852 4.350 0.001 0.000 0.288 191 T C -1.063 173.709 174.700 0.120 0.000 0.963 191 T CA 0.076 62.213 62.100 0.062 0.000 1.019 191 T CB 1.042 69.937 68.868 0.045 0.000 0.923 191 T HN 0.497 nan 8.240 nan 0.000 0.468 192 Y N 3.891 124.191 120.300 -0.000 0.000 2.320 192 Y HA 0.580 5.130 4.550 0.001 0.000 0.334 192 Y C -0.373 175.557 175.900 0.051 0.000 1.055 192 Y CA -0.661 57.457 58.100 0.030 0.000 1.143 192 Y CB 0.858 39.327 38.460 0.015 0.000 1.193 192 Y HN 0.424 nan 8.280 nan 0.000 0.477 193 V N 8.823 128.471 119.914 -0.443 0.000 2.513 193 V HA 0.434 4.555 4.120 0.001 0.000 0.299 193 V C -0.684 175.080 176.094 -0.550 0.000 1.035 193 V CA -0.930 61.188 62.300 -0.303 0.000 0.889 193 V CB 1.468 33.186 31.823 -0.175 0.000 0.988 193 V HN 0.959 nan 8.190 nan 0.000 0.440 194 M N 8.189 127.655 119.600 -0.222 0.000 2.209 194 M HA 0.685 5.166 4.480 0.001 0.000 0.355 194 M C -0.907 175.338 176.300 -0.092 0.000 1.171 194 M CA -0.357 54.877 55.300 -0.110 0.000 1.069 194 M CB 1.392 34.033 32.600 0.069 0.000 1.622 194 M HN 0.707 nan 8.290 nan 0.000 0.459 195 V N 2.334 122.212 119.914 -0.060 0.000 3.113 195 V HA 0.885 5.006 4.120 0.001 0.000 0.316 195 V C 0.234 176.339 176.094 0.019 0.000 1.125 195 V CA -0.081 62.203 62.300 -0.027 0.000 1.026 195 V CB 1.137 32.941 31.823 -0.031 0.000 1.080 195 V HN 0.978 nan 8.190 nan 0.000 0.444 196 A N 0.433 123.268 122.820 0.024 0.000 2.044 196 A HA 0.656 4.976 4.320 0.001 0.000 0.213 196 A C 1.698 179.338 177.584 0.093 0.000 1.169 196 A CA 1.116 53.192 52.037 0.065 0.000 0.724 196 A CB -1.002 18.025 19.000 0.045 0.000 0.840 196 A HN 2.801 nan 8.150 nan 0.000 0.463 197 G N 0.017 108.818 108.800 0.001 0.000 2.601 197 G HA2 -0.232 3.728 3.960 0.001 0.000 0.252 197 G HA3 -0.232 3.728 3.960 0.001 0.000 0.252 197 G C -1.131 173.721 174.900 -0.079 0.000 1.294 197 G CA 0.128 45.161 45.100 -0.112 0.000 0.912 197 G HN 0.408 nan 8.290 nan 0.000 0.574 198 P HA 0.189 nan 4.420 nan 0.000 0.261 198 P C 0.864 177.844 177.300 -0.533 0.000 1.268 198 P CA 1.015 63.808 63.100 -0.513 0.000 0.833 198 P CB 0.048 31.447 31.700 -0.502 0.000 1.231 199 S N -0.350 115.151 115.700 -0.332 0.000 2.617 199 S HA 0.429 4.899 4.470 0.001 0.000 0.269 199 S C -0.062 174.377 174.600 -0.269 0.000 1.292 199 S CA -0.528 57.495 58.200 -0.296 0.000 1.010 199 S CB 0.272 63.398 63.200 -0.123 0.000 0.944 199 S HN -0.158 nan 8.310 nan 0.000 0.536 200 F N 0.700 120.607 119.950 -0.071 0.000 2.380 200 F HA 0.481 5.009 4.527 0.001 0.000 0.319 200 F C 0.965 176.739 175.800 -0.043 0.000 1.113 200 F CA -0.972 56.991 58.000 -0.061 0.000 1.056 200 F CB 0.423 39.391 39.000 -0.054 0.000 1.289 200 F HN 0.533 nan 8.300 nan 0.000 0.515 201 E N -0.131 120.193 120.200 0.208 0.000 2.383 201 E HA 0.243 4.593 4.350 0.001 0.000 0.264 201 E C 0.072 176.710 176.600 0.063 0.000 1.050 201 E CA -0.277 56.176 56.400 0.089 0.000 0.896 201 E CB 0.387 30.118 29.700 0.052 0.000 0.982 201 E HN 0.580 nan 8.360 nan 0.000 0.424 202 T N -1.671 112.911 114.554 0.046 0.000 2.754 202 T HA 0.103 4.454 4.350 0.001 0.000 0.286 202 T C 1.292 175.997 174.700 0.007 0.000 0.997 202 T CA -0.747 61.379 62.100 0.045 0.000 0.982 202 T CB 0.589 69.496 68.868 0.066 0.000 1.027 202 T HN 0.130 nan 8.240 nan 0.000 0.529 203 V N 1.362 121.269 119.914 -0.011 0.000 2.295 203 V HA -0.121 3.999 4.120 0.001 0.000 0.246 203 V C 3.116 179.158 176.094 -0.088 0.000 1.049 203 V CA 2.337 64.551 62.300 -0.142 0.000 1.024 203 V CB -1.653 29.888 31.823 -0.471 0.000 0.648 203 V HN 1.066 nan 8.190 nan 0.000 0.447 204 A N -0.552 122.282 122.820 0.024 0.000 1.930 204 A HA -0.225 4.095 4.320 0.001 0.000 0.217 204 A C 2.156 179.748 177.584 0.014 0.000 1.175 204 A CA 1.792 53.856 52.037 0.045 0.000 0.627 204 A CB -0.419 18.642 19.000 0.102 0.000 0.815 204 A HN 0.633 nan 8.150 nan 0.000 0.443 205 E N -0.871 119.338 120.200 0.015 0.000 2.072 205 E HA -0.182 4.169 4.350 0.001 0.000 0.191 205 E C 2.135 178.728 176.600 -0.012 0.000 0.985 205 E CA 1.176 57.581 56.400 0.008 0.000 0.801 205 E CB -0.425 29.285 29.700 0.016 0.000 0.750 205 E HN 0.763 nan 8.360 nan 0.000 0.452 206 C N 1.045 120.329 119.300 -0.028 0.000 2.413 206 C HA -0.096 4.365 4.460 0.001 0.000 0.276 206 C C 2.591 177.549 174.990 -0.052 0.000 1.248 206 C CA 0.911 59.901 59.018 -0.046 0.000 1.742 206 C CB -0.690 27.010 27.740 -0.066 0.000 2.017 206 C HN 0.262 nan 8.230 nan 0.000 0.481 207 R N 0.348 120.815 120.500 -0.055 0.000 2.096 207 R HA -0.069 4.271 4.340 0.001 0.000 0.235 207 R C 2.241 178.525 176.300 -0.026 0.000 1.127 207 R CA 1.917 57.989 56.100 -0.047 0.000 0.968 207 R CB -0.473 29.800 30.300 -0.045 0.000 0.861 207 R HN 0.566 nan 8.270 nan 0.000 0.440 208 V N 0.968 120.874 119.914 -0.013 0.000 2.287 208 V HA -0.273 3.848 4.120 0.001 0.000 0.248 208 V C 2.178 178.268 176.094 -0.006 0.000 1.053 208 V CA 1.866 64.166 62.300 -0.001 0.000 1.027 208 V CB -0.478 31.351 31.823 0.009 0.000 0.646 208 V HN 0.321 nan 8.190 nan 0.000 0.447 209 L N -0.702 120.511 121.223 -0.017 0.000 2.131 209 L HA -0.234 4.107 4.340 0.001 0.000 0.210 209 L C 2.629 179.479 176.870 -0.034 0.000 1.092 209 L CA 1.531 56.356 54.840 -0.025 0.000 0.759 209 L CB -0.655 41.380 42.059 -0.042 0.000 0.903 209 L HN 0.410 nan 8.230 nan 0.000 0.435 210 Q N 0.132 119.905 119.800 -0.044 0.000 2.046 210 Q HA -0.204 4.137 4.340 0.001 0.000 0.200 210 Q C 2.249 178.226 176.000 -0.038 0.000 0.975 210 Q CA 1.384 57.154 55.803 -0.056 0.000 0.836 210 Q CB -0.007 28.691 28.738 -0.066 0.000 0.896 210 Q HN 0.343 nan 8.270 nan 0.000 0.428 211 K N 0.518 120.903 120.400 -0.025 0.000 2.113 211 K HA -0.133 4.187 4.320 0.001 0.000 0.208 211 K C 1.810 178.409 176.600 -0.002 0.000 1.047 211 K CA 1.029 57.309 56.287 -0.013 0.000 0.928 211 K CB -0.066 32.431 32.500 -0.005 0.000 0.716 211 K HN 0.173 nan 8.250 nan 0.000 0.446 212 L N -0.724 120.502 121.223 0.006 0.000 2.456 212 L HA -0.027 4.313 4.340 0.001 0.000 0.224 212 L C 1.151 178.033 176.870 0.020 0.000 1.148 212 L CA 0.760 55.615 54.840 0.025 0.000 0.825 212 L CB -0.253 41.831 42.059 0.043 0.000 0.937 212 L HN 0.551 nan 8.230 nan 0.000 0.450 213 G N -0.213 108.585 108.800 -0.002 0.000 2.131 213 G HA2 -0.204 3.756 3.960 0.001 0.000 0.223 213 G HA3 -0.204 3.756 3.960 0.001 0.000 0.223 213 G C 0.285 175.177 174.900 -0.013 0.000 0.990 213 G CA -0.074 45.021 45.100 -0.009 0.000 0.671 213 G HN 0.487 nan 8.290 nan 0.000 0.521 214 A N -0.230 122.576 122.820 -0.023 0.000 2.371 214 A HA 0.631 4.951 4.320 0.001 0.000 0.257 214 A C 1.027 178.576 177.584 -0.058 0.000 1.089 214 A CA 0.591 52.609 52.037 -0.031 0.000 0.794 214 A CB 0.452 19.420 19.000 -0.052 0.000 1.029 214 A HN 0.212 nan 8.150 nan 0.000 0.488 215 D N 0.346 120.728 120.400 -0.030 0.000 2.379 215 D HA 0.306 4.946 4.640 0.001 0.000 0.218 215 D C 0.592 176.899 176.300 0.011 0.000 1.006 215 D CA 1.289 55.241 54.000 -0.080 0.000 0.893 215 D CB 0.490 41.304 40.800 0.025 0.000 1.019 215 D HN 0.647 nan 8.370 nan 0.000 0.503 216 A N 0.678 123.545 122.820 0.077 0.000 2.454 216 A HA 0.598 4.919 4.320 0.001 0.000 0.302 216 A C -1.301 176.200 177.584 -0.138 0.000 1.079 216 A CA -0.592 51.490 52.037 0.075 0.000 0.731 216 A CB 2.614 21.758 19.000 0.239 0.000 1.299 216 A HN -0.051 nan 8.150 nan 0.000 0.413 217 V N 0.806 120.632 119.914 -0.146 0.000 2.588 217 V HA 0.890 5.010 4.120 0.001 0.000 0.304 217 V C 0.148 176.121 176.094 -0.202 0.000 1.042 217 V CA 0.746 62.868 62.300 -0.297 0.000 0.877 217 V CB 1.627 33.366 31.823 -0.139 0.000 0.996 217 V HN 1.802 nan 8.190 nan 0.000 0.425 218 G N 4.638 113.237 108.800 -0.335 0.000 2.749 218 G HA2 0.506 4.466 3.960 0.001 0.000 0.300 218 G HA3 0.506 4.466 3.960 0.001 0.000 0.300 218 G C -0.708 174.279 174.900 0.146 0.000 1.352 218 G CA -0.643 44.515 45.100 0.097 0.000 0.789 218 G HN 0.668 nan 8.290 nan 0.000 0.509 219 M N 1.328 121.087 119.600 0.265 0.000 2.778 219 M HA 0.351 4.832 4.480 0.001 0.000 0.359 219 M C 0.351 176.853 176.300 0.337 0.000 1.216 219 M CA -0.330 55.130 55.300 0.266 0.000 0.935 219 M CB 0.571 33.328 32.600 0.262 0.000 1.330 219 M HN 0.586 nan 8.290 nan 0.000 0.516 220 S N -2.661 113.229 115.700 0.317 0.000 2.873 220 S HA 0.656 5.126 4.470 0.001 0.000 0.303 220 S C 0.416 175.048 174.600 0.053 0.000 1.222 220 S CA 0.214 58.511 58.200 0.162 0.000 0.923 220 S CB 1.859 65.134 63.200 0.124 0.000 1.286 220 S HN 0.215 nan 8.310 nan 0.000 0.571 221 T N -0.131 114.381 114.554 -0.071 0.000 12.862 221 T HA -0.250 4.101 4.350 0.001 0.000 0.413 221 T C 1.292 175.917 174.700 -0.125 0.000 1.489 221 T CA 1.444 63.453 62.100 -0.153 0.000 2.437 221 T CB -2.037 66.638 68.868 -0.323 0.000 2.763 221 T HN 0.978 nan 8.240 nan 0.000 0.666 222 V N 3.105 122.961 119.914 -0.097 0.000 2.332 222 V HA -0.143 3.977 4.120 0.001 0.000 0.248 222 V C -0.378 175.626 176.094 -0.150 0.000 1.055 222 V CA 2.771 64.968 62.300 -0.171 0.000 1.038 222 V CB -1.396 30.265 31.823 -0.270 0.000 0.651 222 V HN 0.449 nan 8.190 nan 0.000 0.450 223 P HA -0.122 nan 4.420 nan 0.000 0.216 223 P C 1.482 178.728 177.300 -0.091 0.000 1.153 223 P CA 1.289 64.334 63.100 -0.092 0.000 0.848 223 P CB 0.016 31.670 31.700 -0.076 0.000 0.787 224 E N -0.497 119.642 120.200 -0.101 0.000 2.077 224 E HA -0.125 4.226 4.350 0.001 0.000 0.193 224 E C 2.047 178.592 176.600 -0.092 0.000 0.989 224 E CA 1.008 57.345 56.400 -0.106 0.000 0.800 224 E CB -1.283 28.349 29.700 -0.112 0.000 0.746 224 E HN -0.018 nan 8.360 nan 0.000 0.452 225 V N 1.016 120.880 119.914 -0.084 0.000 2.287 225 V HA -0.286 3.834 4.120 0.001 0.000 0.248 225 V C 2.182 178.245 176.094 -0.051 0.000 1.053 225 V CA 1.769 64.021 62.300 -0.080 0.000 1.027 225 V CB -0.469 31.328 31.823 -0.043 0.000 0.646 225 V HN 0.278 nan 8.190 nan 0.000 0.447 226 I N -0.420 120.137 120.570 -0.022 0.000 2.226 226 I HA -0.198 3.972 4.170 0.001 0.000 0.245 226 I C 2.299 178.405 176.117 -0.019 0.000 1.100 226 I CA 1.204 62.507 61.300 0.006 0.000 1.374 226 I CB -0.312 37.688 38.000 0.001 0.000 1.057 226 I HN 0.157 nan 8.210 nan 0.000 0.413 227 V N 0.810 120.687 119.914 -0.063 0.000 2.453 227 V HA -0.223 3.898 4.120 0.001 0.000 0.247 227 V C 2.657 178.701 176.094 -0.084 0.000 1.048 227 V CA 1.694 63.941 62.300 -0.090 0.000 1.049 227 V CB -0.924 30.808 31.823 -0.151 0.000 0.672 227 V HN 0.464 nan 8.190 nan 0.000 0.457 228 A N 0.375 123.145 122.820 -0.084 0.000 1.865 228 A HA -0.206 4.114 4.320 0.001 0.000 0.217 228 A C 2.363 179.908 177.584 -0.065 0.000 1.191 228 A CA 1.605 53.596 52.037 -0.076 0.000 0.623 228 A CB -0.485 18.476 19.000 -0.065 0.000 0.826 228 A HN 0.390 nan 8.150 nan 0.000 0.444 229 R N -0.651 119.818 120.500 -0.052 0.000 2.091 229 R HA -0.157 4.183 4.340 0.001 0.000 0.238 229 R C 2.131 178.426 176.300 -0.008 0.000 1.136 229 R CA 1.591 57.670 56.100 -0.035 0.000 0.959 229 R CB -1.329 28.952 30.300 -0.031 0.000 0.856 229 R HN 0.872 nan 8.270 nan 0.000 0.437 230 H N -0.381 118.637 119.070 -0.087 0.000 2.422 230 H HA -0.102 4.454 4.556 0.001 0.000 0.298 230 H C 1.399 176.671 175.328 -0.092 0.000 1.098 230 H CA 1.449 57.452 56.048 -0.076 0.000 1.315 230 H CB 0.202 29.910 29.762 -0.091 0.000 1.382 230 H HN 0.137 nan 8.280 nan 0.000 0.523 231 C N -0.195 118.990 119.300 -0.192 0.000 2.514 231 C HA 0.190 4.650 4.460 0.001 0.000 0.271 231 C C 2.046 176.880 174.990 -0.259 0.000 1.399 231 C CA 0.987 59.799 59.018 -0.344 0.000 1.765 231 C CB -0.473 27.007 27.740 -0.433 0.000 1.893 231 C HN 0.922 nan 8.230 nan 0.000 0.531 232 G N -0.390 108.336 108.800 -0.123 0.000 2.253 232 G HA2 -0.149 3.812 3.960 0.001 0.000 0.209 232 G HA3 -0.149 3.812 3.960 0.001 0.000 0.209 232 G C 0.164 175.063 174.900 -0.001 0.000 0.997 232 G CA -0.205 44.872 45.100 -0.039 0.000 0.640 232 G HN 0.409 nan 8.290 nan 0.000 0.496 233 L N 1.147 122.366 121.223 -0.006 0.000 2.473 233 L HA 0.366 4.707 4.340 0.001 0.000 0.268 233 L C 1.311 178.183 176.870 0.003 0.000 1.215 233 L CA -0.402 54.452 54.840 0.023 0.000 0.823 233 L CB 0.494 42.569 42.059 0.027 0.000 1.099 233 L HN 0.349 nan 8.230 nan 0.000 0.483 234 R N 1.280 121.790 120.500 0.016 0.000 2.357 234 R HA 0.566 4.906 4.340 0.001 0.000 0.296 234 R C -1.428 174.883 176.300 0.019 0.000 1.052 234 R CA -0.451 55.658 56.100 0.014 0.000 0.988 234 R CB 1.246 31.561 30.300 0.025 0.000 1.025 234 R HN 0.428 nan 8.270 nan 0.000 0.469 235 V N 5.490 125.408 119.914 0.007 0.000 2.735 235 V HA 0.594 4.715 4.120 0.001 0.000 0.310 235 V C -0.972 175.192 176.094 0.117 0.000 1.061 235 V CA -0.734 61.562 62.300 -0.007 0.000 0.913 235 V CB 1.629 33.349 31.823 -0.172 0.000 1.005 235 V HN 0.797 nan 8.190 nan 0.000 0.428 236 F N 2.443 122.378 119.950 -0.024 0.000 2.641 236 F HA 0.908 5.435 4.527 0.001 0.000 0.308 236 F C -0.150 175.662 175.800 0.020 0.000 1.105 236 F CA 0.207 58.245 58.000 0.063 0.000 0.964 236 F CB 2.083 41.111 39.000 0.046 0.000 1.294 236 F HN 0.813 nan 8.300 nan 0.000 0.442 237 G N 2.698 110.849 108.800 -1.081 0.000 2.548 237 G HA2 0.689 4.649 3.960 0.001 0.000 0.301 237 G HA3 0.689 4.649 3.960 0.001 0.000 0.301 237 G C -1.938 172.465 174.900 -0.828 0.000 1.349 237 G CA -0.212 44.217 45.100 -1.119 0.000 0.792 237 G HN 1.323 nan 8.290 nan 0.000 0.481 238 F N -2.747 116.989 119.950 -0.357 0.000 3.194 238 F HA 0.811 5.338 4.527 0.001 0.000 0.327 238 F C -0.749 174.966 175.800 -0.141 0.000 1.141 238 F CA -1.270 56.600 58.000 -0.216 0.000 0.862 238 F CB 1.132 40.043 39.000 -0.148 0.000 1.447 238 F HN 0.543 nan 8.300 nan 0.000 0.479 239 S N 1.301 117.218 115.700 0.360 0.000 2.557 239 S HA 0.588 5.059 4.470 0.001 0.000 0.291 239 S C -1.664 173.035 174.600 0.165 0.000 1.116 239 S CA -0.535 57.792 58.200 0.211 0.000 0.992 239 S CB 1.755 65.063 63.200 0.179 0.000 1.028 239 S HN 0.727 nan 8.310 nan 0.000 0.484 240 L N 4.945 126.262 121.223 0.157 0.000 2.325 240 L HA 0.420 4.760 4.340 0.001 0.000 0.284 240 L C -0.713 176.192 176.870 0.059 0.000 1.089 240 L CA -0.341 54.543 54.840 0.072 0.000 0.836 240 L CB -0.215 41.904 42.059 0.099 0.000 1.184 240 L HN 0.490 nan 8.230 nan 0.000 0.444 241 I N 5.714 126.290 120.570 0.010 0.000 2.574 241 I HA 0.009 4.179 4.170 0.001 0.000 0.291 241 I C 1.575 177.716 176.117 0.041 0.000 1.131 241 I CA 0.410 61.736 61.300 0.043 0.000 1.352 241 I CB -0.331 37.685 38.000 0.027 0.000 1.431 241 I HN 0.765 nan 8.210 nan 0.000 0.543 242 T N 2.315 116.901 114.554 0.055 0.000 3.081 242 T HA 0.132 4.483 4.350 0.001 0.000 0.250 242 T C 0.519 175.227 174.700 0.014 0.000 1.100 242 T CA -0.245 61.878 62.100 0.038 0.000 1.038 242 T CB -0.183 68.716 68.868 0.053 0.000 0.962 242 T HN 0.688 nan 8.240 nan 0.000 0.516 243 N N -0.320 118.386 118.700 0.011 0.000 2.815 243 N HA 0.166 4.907 4.740 0.001 0.000 0.253 243 N C -2.039 173.461 175.510 -0.017 0.000 1.202 243 N CA -0.865 52.169 53.050 -0.027 0.000 0.925 243 N CB 1.474 39.909 38.487 -0.087 0.000 1.622 243 N HN -0.011 nan 8.380 nan 0.000 0.497 244 K N 1.336 121.718 120.400 -0.030 0.000 2.211 244 K HA 0.398 4.719 4.320 0.001 0.000 0.275 244 K C -0.174 176.389 176.600 -0.062 0.000 1.024 244 K CA -0.632 55.640 56.287 -0.024 0.000 0.887 244 K CB 1.885 34.374 32.500 -0.019 0.000 1.084 244 K HN 0.318 nan 8.250 nan 0.000 0.463 245 V N 4.617 124.494 119.914 -0.061 0.000 2.953 245 V HA 0.055 4.176 4.120 0.001 0.000 0.304 245 V C 1.771 177.812 176.094 -0.089 0.000 1.073 245 V CA -0.360 61.890 62.300 -0.083 0.000 1.064 245 V CB 1.016 32.800 31.823 -0.064 0.000 1.047 245 V HN 0.715 nan 8.190 nan 0.000 0.478 246 I N 1.807 122.316 120.570 -0.101 0.000 2.188 246 I HA -0.066 4.105 4.170 0.001 0.000 0.237 246 I C 1.928 177.971 176.117 -0.124 0.000 1.073 246 I CA 2.120 63.356 61.300 -0.107 0.000 1.359 246 I CB -0.454 37.482 38.000 -0.107 0.000 1.083 246 I HN 0.928 nan 8.210 nan 0.000 0.412 247 M N -0.104 119.399 119.600 -0.162 0.000 3.064 247 M HA -0.217 4.263 4.480 0.001 0.000 0.225 247 M C -1.435 174.725 176.300 -0.233 0.000 0.549 247 M CA 1.267 56.464 55.300 -0.172 0.000 0.862 247 M CB -1.014 31.513 32.600 -0.122 0.000 3.065 247 M HN 0.531 nan 8.290 nan 0.000 0.303 248 D N -1.240 118.994 120.400 -0.276 0.000 2.648 248 D HA 0.324 4.964 4.640 0.001 0.000 0.244 248 D C -0.201 175.915 176.300 -0.306 0.000 1.244 248 D CA -0.508 53.290 54.000 -0.335 0.000 0.772 248 D CB -0.112 40.596 40.800 -0.153 0.000 1.379 248 D HN 0.223 nan 8.370 nan 0.000 0.428 249 Y N -0.364 119.927 120.300 -0.014 0.000 2.457 249 Y HA 0.026 4.576 4.550 0.001 0.000 0.292 249 Y C 2.207 178.099 175.900 -0.013 0.000 1.125 249 Y CA 0.690 58.783 58.100 -0.012 0.000 1.254 249 Y CB 0.029 38.483 38.460 -0.010 0.000 1.012 249 Y HN 0.520 nan 8.280 nan 0.000 0.555 250 E N 1.173 121.430 120.200 0.094 0.000 2.026 250 E HA -0.198 4.152 4.350 0.001 0.000 0.206 250 E C 1.139 177.755 176.600 0.027 0.000 1.028 250 E CA 1.253 57.683 56.400 0.050 0.000 0.845 250 E CB -0.547 29.166 29.700 0.022 0.000 0.772 250 E HN 0.142 nan 8.360 nan 0.000 0.462 251 S N -0.781 114.919 115.700 -0.000 0.000 2.571 251 S HA -0.135 4.336 4.470 0.001 0.000 0.298 251 S C 0.773 175.373 174.600 -0.002 0.000 1.280 251 S CA 0.055 58.248 58.200 -0.011 0.000 1.052 251 S CB 0.119 63.298 63.200 -0.034 0.000 0.799 251 S HN 0.369 nan 8.310 nan 0.000 0.501 252 L N 3.289 124.509 121.223 -0.005 0.000 2.741 252 L HA 0.362 4.702 4.340 0.001 0.000 0.237 252 L C 0.574 177.437 176.870 -0.011 0.000 1.178 252 L CA -0.033 54.806 54.840 -0.001 0.000 0.973 252 L CB -0.063 41.997 42.059 0.002 0.000 1.255 252 L HN 0.732 nan 8.230 nan 0.000 0.498 253 E N 0.388 120.574 120.200 -0.023 0.000 2.248 253 E HA 0.392 4.743 4.350 0.001 0.000 0.272 253 E C -0.753 175.816 176.600 -0.052 0.000 1.008 253 E CA -0.524 55.853 56.400 -0.038 0.000 0.856 253 E CB 1.652 31.324 29.700 -0.046 0.000 1.120 253 E HN 0.090 nan 8.360 nan 0.000 0.397 254 K N 0.225 120.585 120.400 -0.067 0.000 2.400 254 K HA 0.636 4.957 4.320 0.001 0.000 0.246 254 K C -1.155 175.341 176.600 -0.173 0.000 0.995 254 K CA -0.892 55.339 56.287 -0.093 0.000 0.840 254 K CB 1.907 34.376 32.500 -0.053 0.000 1.293 254 K HN 0.470 nan 8.250 nan 0.000 0.445 255 A N 1.467 124.105 122.820 -0.304 0.000 2.301 255 A HA 0.491 4.812 4.320 0.001 0.000 0.298 255 A C -0.732 176.488 177.584 -0.606 0.000 1.185 255 A CA -0.421 51.266 52.037 -0.583 0.000 0.830 255 A CB -0.360 18.047 19.000 -0.987 0.000 1.112 255 A HN 0.871 nan 8.150 nan 0.000 0.508 256 N N 0.106 118.575 118.700 -0.384 0.000 2.629 256 N HA 0.493 5.234 4.740 0.001 0.000 0.279 256 N C -0.314 175.226 175.510 0.049 0.000 1.344 256 N CA -0.626 52.386 53.050 -0.064 0.000 0.789 256 N CB 1.073 39.554 38.487 -0.010 0.000 1.508 256 N HN 0.322 nan 8.380 nan 0.000 0.516 257 D N -1.451 119.048 120.400 0.164 0.000 2.367 257 D HA 0.046 4.686 4.640 0.001 0.000 0.207 257 D C 0.783 177.129 176.300 0.076 0.000 1.034 257 D CA 0.345 54.434 54.000 0.149 0.000 0.861 257 D CB 0.325 41.208 40.800 0.137 0.000 0.943 257 D HN 0.454 nan 8.370 nan 0.000 0.515 258 E N 0.827 121.057 120.200 0.050 0.000 2.023 258 E HA -0.256 4.095 4.350 0.001 0.000 0.196 258 E C 1.825 178.441 176.600 0.026 0.000 1.003 258 E CA 0.951 57.370 56.400 0.032 0.000 0.809 258 E CB -0.644 29.068 29.700 0.019 0.000 0.755 258 E HN 0.536 nan 8.360 nan 0.000 0.449 259 E N 0.785 120.991 120.200 0.010 0.000 2.160 259 E HA -0.149 4.201 4.350 0.001 0.000 0.195 259 E C 2.078 178.688 176.600 0.017 0.000 0.991 259 E CA 1.125 57.525 56.400 -0.000 0.000 0.810 259 E CB 0.209 29.889 29.700 -0.032 0.000 0.742 259 E HN 0.044 nan 8.360 nan 0.000 0.466 260 V N 1.087 121.022 119.914 0.036 0.000 2.379 260 V HA -0.234 3.886 4.120 0.001 0.000 0.245 260 V C 2.379 178.510 176.094 0.063 0.000 1.044 260 V CA 1.307 63.643 62.300 0.060 0.000 1.036 260 V CB -0.384 31.499 31.823 0.101 0.000 0.664 260 V HN 0.326 nan 8.190 nan 0.000 0.453 261 L N 0.012 121.271 121.223 0.060 0.000 2.072 261 L HA -0.057 4.284 4.340 0.001 0.000 0.205 261 L C 2.810 179.708 176.870 0.047 0.000 1.079 261 L CA 1.304 56.179 54.840 0.057 0.000 0.752 261 L CB -0.996 41.096 42.059 0.055 0.000 0.906 261 L HN 0.345 nan 8.230 nan 0.000 0.436 262 A N 0.845 123.687 122.820 0.038 0.000 1.859 262 A HA -0.297 4.023 4.320 0.001 0.000 0.218 262 A C 2.567 180.170 177.584 0.031 0.000 1.209 262 A CA 2.442 54.497 52.037 0.030 0.000 0.639 262 A CB -1.041 17.971 19.000 0.021 0.000 0.835 262 A HN 0.399 nan 8.150 nan 0.000 0.450 263 A N -0.840 121.998 122.820 0.030 0.000 1.908 263 A HA 0.067 4.388 4.320 0.001 0.000 0.218 263 A C 2.497 180.104 177.584 0.040 0.000 1.181 263 A CA 2.171 54.226 52.037 0.030 0.000 0.627 263 A CB -1.626 17.390 19.000 0.026 0.000 0.818 263 A HN 1.075 nan 8.150 nan 0.000 0.445 264 G N -0.694 108.137 108.800 0.051 0.000 2.517 264 G HA2 -0.271 3.690 3.960 0.001 0.000 0.222 264 G HA3 -0.271 3.690 3.960 0.001 0.000 0.222 264 G C 1.637 176.571 174.900 0.057 0.000 1.109 264 G CA 1.213 46.350 45.100 0.062 0.000 0.746 264 G HN 0.547 nan 8.290 nan 0.000 0.576 265 K N -0.732 119.697 120.400 0.047 0.000 2.166 265 K HA 0.046 4.366 4.320 0.001 0.000 0.201 265 K C 2.632 179.254 176.600 0.037 0.000 1.052 265 K CA 0.501 56.813 56.287 0.042 0.000 0.969 265 K CB -0.073 32.449 32.500 0.037 0.000 0.761 265 K HN 0.130 nan 8.250 nan 0.000 0.459 266 Q N 0.754 120.573 119.800 0.032 0.000 2.062 266 Q HA -0.125 4.215 4.340 0.001 0.000 0.209 266 Q C 1.668 177.687 176.000 0.031 0.000 0.996 266 Q CA 2.274 58.093 55.803 0.026 0.000 0.859 266 Q CB -0.353 28.398 28.738 0.021 0.000 0.920 266 Q HN 0.334 nan 8.270 nan 0.000 0.415 267 A N -0.750 122.092 122.820 0.038 0.000 2.275 267 A HA 0.405 4.726 4.320 0.001 0.000 0.212 267 A C 1.932 179.554 177.584 0.064 0.000 1.201 267 A CA 0.876 52.941 52.037 0.046 0.000 0.843 267 A CB -0.531 18.492 19.000 0.039 0.000 0.873 267 A HN 0.336 nan 8.150 nan 0.000 0.492 268 A N 0.312 123.168 122.820 0.061 0.000 1.923 268 A HA -0.365 3.955 4.320 0.001 0.000 0.222 268 A C 1.986 179.617 177.584 0.077 0.000 1.258 268 A CA 2.564 54.641 52.037 0.068 0.000 0.670 268 A CB -0.474 18.558 19.000 0.054 0.000 0.834 268 A HN 0.585 nan 8.150 nan 0.000 0.470 269 Q N -1.658 118.182 119.800 0.067 0.000 2.392 269 Q HA 0.210 4.550 4.340 0.001 0.000 0.219 269 Q C 1.786 177.839 176.000 0.089 0.000 0.895 269 Q CA 0.920 56.768 55.803 0.074 0.000 0.929 269 Q CB -0.046 28.724 28.738 0.055 0.000 1.077 269 Q HN 0.739 nan 8.270 nan 0.000 0.532 270 K N 1.167 121.612 120.400 0.075 0.000 2.034 270 K HA -0.184 4.137 4.320 0.001 0.000 0.214 270 K C 1.584 178.275 176.600 0.151 0.000 1.051 270 K CA 1.457 57.792 56.287 0.080 0.000 0.931 270 K CB -0.166 32.369 32.500 0.059 0.000 0.715 270 K HN 0.186 nan 8.250 nan 0.000 0.446 271 L N 0.699 122.017 121.223 0.159 0.000 2.095 271 L HA -0.103 4.237 4.340 0.001 0.000 0.204 271 L C 2.382 179.418 176.870 0.277 0.000 1.080 271 L CA 0.996 55.989 54.840 0.256 0.000 0.759 271 L CB -0.341 41.863 42.059 0.243 0.000 0.914 271 L HN 0.258 nan 8.230 nan 0.000 0.439 272 E N 0.326 120.639 120.200 0.189 0.000 2.136 272 E HA -0.368 3.983 4.350 0.001 0.000 0.202 272 E C 2.062 178.758 176.600 0.161 0.000 1.019 272 E CA 2.292 58.784 56.400 0.154 0.000 0.819 272 E CB -0.182 29.583 29.700 0.108 0.000 0.739 272 E HN 0.713 nan 8.360 nan 0.000 0.458 273 Q N -0.414 119.490 119.800 0.174 0.000 2.204 273 Q HA -0.016 4.325 4.340 0.001 0.000 0.198 273 Q C 2.096 178.239 176.000 0.238 0.000 0.946 273 Q CA 0.507 56.408 55.803 0.163 0.000 0.859 273 Q CB -0.651 28.158 28.738 0.119 0.000 0.946 273 Q HN 0.228 nan 8.270 nan 0.000 0.474 274 F N 1.635 121.660 119.950 0.124 0.000 2.043 274 F HA -0.283 4.244 4.527 0.001 0.000 0.297 274 F C 1.990 177.902 175.800 0.186 0.000 1.121 274 F CA 1.515 59.614 58.000 0.166 0.000 1.199 274 F CB 0.018 39.129 39.000 0.185 0.000 0.968 274 F HN -0.056 nan 8.300 nan 0.000 0.478 275 V N -0.657 119.406 119.914 0.248 0.000 2.295 275 V HA -0.324 3.796 4.120 0.001 0.000 0.246 275 V C 2.508 178.641 176.094 0.065 0.000 1.049 275 V CA 1.983 64.374 62.300 0.152 0.000 1.024 275 V CB -0.878 31.094 31.823 0.248 0.000 0.648 275 V HN 0.524 nan 8.190 nan 0.000 0.447 276 S N 0.505 116.263 115.700 0.096 0.000 2.359 276 S HA -0.208 4.262 4.470 0.001 0.000 0.223 276 S C 1.990 176.609 174.600 0.032 0.000 1.039 276 S CA 2.279 60.519 58.200 0.066 0.000 1.042 276 S CB -0.414 62.833 63.200 0.078 0.000 0.915 276 S HN 0.615 nan 8.310 nan 0.000 0.439 277 I N -0.565 120.023 120.570 0.030 0.000 2.394 277 I HA -0.040 4.130 4.170 0.001 0.000 0.251 277 I C 2.193 178.278 176.117 -0.054 0.000 1.136 277 I CA 0.852 62.154 61.300 0.003 0.000 1.425 277 I CB -1.066 36.951 38.000 0.028 0.000 1.079 277 I HN 0.269 nan 8.210 nan 0.000 0.425 278 L N 1.240 122.384 121.223 -0.132 0.000 2.089 278 L HA -0.225 4.116 4.340 0.001 0.000 0.213 278 L C 2.658 179.459 176.870 -0.115 0.000 1.079 278 L CA 1.968 56.690 54.840 -0.198 0.000 0.758 278 L CB -0.973 40.923 42.059 -0.272 0.000 0.891 278 L HN 0.293 nan 8.230 nan 0.000 0.433 279 M N -0.839 118.730 119.600 -0.052 0.000 2.146 279 M HA -0.231 4.250 4.480 0.001 0.000 0.256 279 M C 2.314 178.598 176.300 -0.027 0.000 1.075 279 M CA 1.990 57.276 55.300 -0.023 0.000 1.082 279 M CB -1.621 30.987 32.600 0.013 0.000 1.355 279 M HN 0.347 nan 8.290 nan 0.000 0.402 280 A N -1.406 121.397 122.820 -0.029 0.000 2.015 280 A HA -0.065 4.256 4.320 0.001 0.000 0.219 280 A C 2.458 180.021 177.584 -0.035 0.000 1.163 280 A CA 1.808 53.831 52.037 -0.022 0.000 0.646 280 A CB -0.587 18.404 19.000 -0.016 0.000 0.806 280 A HN 0.491 nan 8.150 nan 0.000 0.448 281 S N -0.374 115.289 115.700 -0.061 0.000 2.371 281 S HA -0.009 4.461 4.470 0.001 0.000 0.224 281 S C 0.928 175.485 174.600 -0.072 0.000 1.029 281 S CA 0.619 58.775 58.200 -0.074 0.000 0.978 281 S CB -0.589 62.538 63.200 -0.121 0.000 0.833 281 S HN 0.750 nan 8.310 nan 0.000 0.466 282 I N 2.454 122.978 120.570 -0.077 0.000 2.668 282 I HA 0.211 4.382 4.170 0.001 0.000 0.285 282 I C -2.282 173.816 176.117 -0.031 0.000 1.168 282 I CA -2.205 59.058 61.300 -0.062 0.000 1.424 282 I CB -0.203 37.768 38.000 -0.049 0.000 1.377 282 I HN -0.086 nan 8.210 nan 0.000 0.560 283 P HA 0.061 nan 4.420 nan 0.000 0.283 283 P C -0.742 176.557 177.300 -0.001 0.000 1.388 283 P CA 0.271 63.364 63.100 -0.011 0.000 0.977 283 P CB 0.203 31.899 31.700 -0.007 0.000 1.287 284 L N -2.829 118.397 121.223 0.005 0.000 2.502 284 L HA 0.538 4.879 4.340 0.001 0.000 0.253 284 L C -2.411 174.468 176.870 0.014 0.000 1.070 284 L CA -1.694 53.154 54.840 0.013 0.000 0.871 284 L CB 1.529 43.596 42.059 0.013 0.000 1.487 284 L HN 0.227 nan 8.230 nan 0.000 0.408 285 P HA 0.382 nan 4.420 nan 0.000 0.284 285 P C -1.605 175.704 177.300 0.014 0.000 1.258 285 P CA -0.621 62.490 63.100 0.017 0.000 0.824 285 P CB 0.776 32.489 31.700 0.022 0.000 1.038 286 D N 0.000 120.407 120.400 0.011 0.000 6.856 286 D HA 0.000 4.640 4.640 0.001 0.000 0.175 286 D CA 0.000 54.005 54.000 0.009 0.000 0.868 286 D CB 0.000 40.804 40.800 0.007 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683