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 2osl_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKM ScKASGYTFT SYNMHWVKQT PGRGLEWIGA DATA SEQUENCE IYPGNGDTSY NQKFKGKATL TADKSSSTAY MQLSSLTSED SAVYYcARST DATA SEQUENCE YYGGDWYFNV WGAGTTVTVS AASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.026 176.000 0.043 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 2 V N 2.682 122.624 119.914 0.046 0.000 2.409 2 V HA 0.158 4.278 4.120 -0.000 0.000 0.270 2 V C 0.101 176.230 176.094 0.057 0.000 1.019 2 V CA 0.899 63.244 62.300 0.076 0.000 1.066 2 V CB 0.550 32.371 31.823 -0.002 0.000 1.021 2 V HN 0.276 nan 8.190 nan 0.000 0.476 3 Q N 4.645 124.501 119.800 0.093 0.000 2.495 3 Q HA 0.740 5.079 4.340 -0.000 0.000 0.287 3 Q C -1.354 174.698 176.000 0.087 0.000 1.078 3 Q CA -0.891 54.951 55.803 0.065 0.000 0.793 3 Q CB 3.078 31.839 28.738 0.040 0.000 1.459 3 Q HN 0.558 nan 8.270 nan 0.000 0.422 4 L N 2.094 123.351 121.223 0.057 0.000 2.404 4 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 4 L C -1.146 175.735 176.870 0.018 0.000 0.980 4 L CA -0.829 54.035 54.840 0.040 0.000 0.836 4 L CB 1.819 43.889 42.059 0.018 0.000 1.238 4 L HN 0.459 nan 8.230 nan 0.000 0.408 5 Q N 2.922 122.720 119.800 -0.002 0.000 2.303 5 Q HA 0.467 4.807 4.340 -0.000 0.000 0.257 5 Q C -0.967 175.030 176.000 -0.005 0.000 0.941 5 Q CA -0.014 55.788 55.803 -0.001 0.000 0.931 5 Q CB 2.025 30.755 28.738 -0.012 0.000 1.215 5 Q HN 0.413 nan 8.270 nan 0.000 0.437 6 Q N 2.939 122.750 119.800 0.018 0.000 2.365 6 Q HA 0.511 4.850 4.340 -0.000 0.000 0.269 6 Q C -2.194 173.825 176.000 0.031 0.000 1.061 6 Q CA -2.156 53.668 55.803 0.035 0.000 0.816 6 Q CB 1.818 30.591 28.738 0.058 0.000 1.325 6 Q HN 0.471 nan 8.270 nan 0.000 0.446 7 P HA -0.001 nan 4.420 nan 0.000 0.272 7 P C 0.291 177.602 177.300 0.019 0.000 1.223 7 P CA 0.027 63.140 63.100 0.022 0.000 0.784 7 P CB 0.895 32.609 31.700 0.024 0.000 0.923 8 G N 1.678 110.482 108.800 0.007 0.000 2.587 8 G HA2 0.056 4.016 3.960 -0.000 0.000 0.217 8 G HA3 0.056 4.016 3.960 -0.000 0.000 0.217 8 G C 0.468 175.367 174.900 -0.003 0.000 1.240 8 G CA 1.196 46.296 45.100 -0.000 0.000 0.794 8 G HN 0.895 nan 8.290 nan 0.000 0.580 9 A N -1.848 120.970 122.820 -0.004 0.000 2.564 9 A HA 0.814 5.133 4.320 -0.000 0.000 0.288 9 A C -1.233 176.348 177.584 -0.004 0.000 1.164 9 A CA -0.472 51.561 52.037 -0.007 0.000 0.712 9 A CB 1.595 20.580 19.000 -0.024 0.000 1.303 9 A HN 0.223 nan 8.150 nan 0.000 0.418 10 E N -0.160 120.038 120.200 -0.003 0.000 2.343 10 E HA 0.386 4.735 4.350 -0.000 0.000 0.288 10 E C -1.874 174.727 176.600 0.001 0.000 0.907 10 E CA -0.229 56.170 56.400 -0.002 0.000 0.792 10 E CB 1.867 31.567 29.700 0.001 0.000 1.275 10 E HN 0.590 nan 8.360 nan 0.000 0.402 11 L N 4.320 125.544 121.223 0.003 0.000 2.290 11 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 11 L C -1.006 175.887 176.870 0.039 0.000 1.078 11 L CA -0.604 54.252 54.840 0.026 0.000 0.815 11 L CB 0.826 42.911 42.059 0.043 0.000 1.162 11 L HN 0.320 nan 8.230 nan 0.000 0.435 12 V N 4.439 124.384 119.914 0.052 0.000 2.656 12 V HA 0.411 4.530 4.120 -0.000 0.000 0.307 12 V C -0.221 175.909 176.094 0.060 0.000 1.051 12 V CA -1.179 61.147 62.300 0.042 0.000 0.893 12 V CB 1.790 33.629 31.823 0.027 0.000 0.999 12 V HN 0.610 nan 8.190 nan 0.000 0.426 13 K N 3.184 123.613 120.400 0.048 0.000 2.154 13 K HA 0.392 4.712 4.320 -0.000 0.000 0.264 13 K C -2.668 173.956 176.600 0.040 0.000 1.008 13 K CA -1.785 54.533 56.287 0.051 0.000 0.937 13 K CB 0.777 33.300 32.500 0.038 0.000 1.002 13 K HN 0.338 nan 8.250 nan 0.000 0.469 14 P HA -0.018 nan 4.420 nan 0.000 0.261 14 P C 0.572 177.884 177.300 0.020 0.000 1.203 14 P CA 0.831 63.950 63.100 0.033 0.000 0.767 14 P CB 0.230 31.950 31.700 0.033 0.000 0.785 15 G N 2.201 111.010 108.800 0.015 0.000 2.194 15 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.236 15 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.236 15 G C 0.440 175.340 174.900 -0.001 0.000 0.987 15 G CA -0.006 45.097 45.100 0.005 0.000 0.635 15 G HN 0.820 nan 8.290 nan 0.000 0.520 16 A N -0.238 122.583 122.820 0.002 0.000 2.246 16 A HA 0.889 5.208 4.320 -0.000 0.000 0.291 16 A C 0.546 178.121 177.584 -0.015 0.000 1.103 16 A CA 0.731 52.766 52.037 -0.005 0.000 0.844 16 A CB 0.940 19.942 19.000 0.002 0.000 1.136 16 A HN 1.044 nan 8.150 nan 0.000 0.500 17 S N -1.613 114.072 115.700 -0.024 0.000 2.568 17 S HA 0.637 5.107 4.470 -0.000 0.000 0.302 17 S C -0.987 173.586 174.600 -0.046 0.000 1.082 17 S CA -0.507 57.669 58.200 -0.041 0.000 1.009 17 S CB 1.660 64.831 63.200 -0.048 0.000 1.069 17 S HN 1.012 nan 8.310 nan 0.000 0.500 18 V N 2.097 121.970 119.914 -0.068 0.000 2.876 18 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 18 V C -1.272 174.764 176.094 -0.097 0.000 1.085 18 V CA -0.705 61.553 62.300 -0.071 0.000 0.945 18 V CB 1.984 33.764 31.823 -0.071 0.000 1.017 18 V HN 0.814 nan 8.190 nan 0.000 0.428 19 K N 6.207 126.569 120.400 -0.064 0.000 2.464 19 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 19 K C -0.738 175.871 176.600 0.016 0.000 1.000 19 K CA -0.508 55.752 56.287 -0.046 0.000 0.951 19 K CB 1.186 33.668 32.500 -0.030 0.000 1.183 19 K HN 0.751 nan 8.250 nan 0.000 0.445 20 M N 2.100 121.668 119.600 -0.054 0.000 2.233 20 M HA 0.074 4.554 4.480 -0.000 0.000 0.350 20 M C 0.316 176.683 176.300 0.111 0.000 1.176 20 M CA 0.145 55.446 55.300 0.002 0.000 1.150 20 M CB 1.427 33.972 32.600 -0.091 0.000 1.530 20 M HN 0.549 nan 8.290 nan 0.000 0.459 21 S N 2.256 118.023 115.700 0.112 0.000 2.568 21 S HA 0.668 5.137 4.470 -0.000 0.000 0.302 21 S C -1.136 173.488 174.600 0.040 0.000 1.082 21 S CA -0.833 57.319 58.200 -0.080 0.000 1.009 21 S CB 1.951 65.077 63.200 -0.123 0.000 1.069 21 S HN 0.879 nan 8.310 nan 0.000 0.500 22 c N 4.476 123.029 118.600 -0.079 0.000 2.660 22 c HA 0.565 5.134 4.570 -0.000 0.000 0.336 22 c C -0.628 173.385 174.090 -0.129 0.000 1.058 22 c CA -0.660 55.632 56.329 -0.061 0.000 1.368 22 c CB 0.199 42.638 42.510 -0.118 0.000 1.884 22 c HN 0.982 nan 8.230 nan 0.000 0.454 23 K N 4.322 124.648 120.400 -0.123 0.000 2.248 23 K HA 0.660 4.980 4.320 -0.000 0.000 0.281 23 K C -0.135 176.399 176.600 -0.110 0.000 1.054 23 K CA 0.088 56.278 56.287 -0.162 0.000 0.903 23 K CB 1.344 33.764 32.500 -0.134 0.000 1.077 23 K HN 0.828 nan 8.250 nan 0.000 0.474 24 A N 2.882 125.606 122.820 -0.160 0.000 2.303 24 A HA 0.588 4.907 4.320 -0.000 0.000 0.317 24 A C -0.594 176.897 177.584 -0.154 0.000 1.149 24 A CA -0.470 51.541 52.037 -0.043 0.000 0.822 24 A CB 0.766 19.848 19.000 0.138 0.000 1.131 24 A HN 0.826 nan 8.150 nan 0.000 0.493 25 S N -0.084 115.582 115.700 -0.058 0.000 2.570 25 S HA 0.697 5.166 4.470 -0.000 0.000 0.270 25 S C 0.341 174.962 174.600 0.034 0.000 1.149 25 S CA 0.252 58.407 58.200 -0.074 0.000 0.837 25 S CB 1.131 64.305 63.200 -0.043 0.000 1.124 25 S HN 2.645 nan 8.310 nan 0.000 0.465 26 G N 0.163 108.974 108.800 0.018 0.000 2.175 26 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.244 26 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.244 26 G C -0.264 174.751 174.900 0.192 0.000 0.982 26 G CA 0.889 46.048 45.100 0.098 0.000 0.641 26 G HN 2.239 nan 8.290 nan 0.000 0.527 27 Y N -2.220 118.094 120.300 0.023 0.000 2.641 27 Y HA 0.661 5.211 4.550 -0.001 0.000 0.333 27 Y C -0.151 175.824 175.900 0.125 0.000 1.174 27 Y CA -0.680 57.449 58.100 0.048 0.000 1.057 27 Y CB 0.614 39.036 38.460 -0.063 0.000 1.322 27 Y HN 0.686 nan 8.280 nan 0.000 0.457 28 T N 2.911 117.598 114.554 0.222 0.000 2.775 28 T HA 0.055 4.404 4.350 -0.000 0.000 0.281 28 T C 0.681 175.492 174.700 0.185 0.000 0.908 28 T CA 0.007 62.197 62.100 0.150 0.000 1.123 28 T CB -0.727 68.265 68.868 0.207 0.000 0.879 28 T HN 0.706 nan 8.240 nan 0.000 0.547 29 F N 4.151 123.936 119.950 -0.276 0.000 2.176 29 F HA -0.197 4.330 4.527 -0.001 0.000 0.301 29 F C 2.528 178.359 175.800 0.051 0.000 1.071 29 F CA 2.144 60.026 58.000 -0.196 0.000 1.289 29 F CB -0.122 38.738 39.000 -0.233 0.000 1.028 29 F HN 0.740 nan 8.300 nan 0.000 0.494 30 T N -3.604 110.957 114.554 0.011 0.000 3.113 30 T HA -0.006 4.343 4.350 -0.000 0.000 0.256 30 T C 1.512 176.117 174.700 -0.159 0.000 1.131 30 T CA 1.027 63.021 62.100 -0.177 0.000 1.074 30 T CB -0.303 68.516 68.868 -0.083 0.000 0.944 30 T HN 0.176 nan 8.240 nan 0.000 0.516 31 S N 0.224 115.978 115.700 0.090 0.000 2.557 31 S HA 0.355 4.824 4.470 -0.000 0.000 0.223 31 S C -0.926 173.654 174.600 -0.033 0.000 0.969 31 S CA -0.617 57.619 58.200 0.060 0.000 0.927 31 S CB -0.148 63.007 63.200 -0.075 0.000 0.806 31 S HN 0.634 nan 8.310 nan 0.000 0.489 32 Y N 1.311 121.769 120.300 0.264 0.000 2.492 32 Y HA 0.399 4.948 4.550 -0.001 0.000 0.346 32 Y C -0.142 175.876 175.900 0.195 0.000 0.997 32 Y CA -1.742 56.514 58.100 0.261 0.000 1.025 32 Y CB 0.761 39.320 38.460 0.166 0.000 1.263 32 Y HN -0.053 nan 8.280 nan 0.000 0.454 33 N N 1.987 120.885 118.700 0.331 0.000 2.518 33 N HA 0.340 5.080 4.740 -0.000 0.000 0.266 33 N C -0.849 174.698 175.510 0.062 0.000 1.196 33 N CA -0.248 52.876 53.050 0.123 0.000 0.947 33 N CB 0.420 38.825 38.487 -0.138 0.000 1.098 33 N HN 0.466 nan 8.380 nan 0.000 0.450 34 M N 2.666 122.231 119.600 -0.058 0.000 2.114 34 M HA 0.273 4.753 4.480 -0.000 0.000 0.332 34 M C -1.170 175.045 176.300 -0.142 0.000 1.014 34 M CA -0.431 54.830 55.300 -0.065 0.000 0.956 34 M CB 0.449 33.007 32.600 -0.070 0.000 1.551 34 M HN 0.543 nan 8.290 nan 0.000 0.427 35 H N 2.542 121.540 119.070 -0.120 0.000 2.559 35 H HA 0.468 5.024 4.556 -0.001 0.000 0.343 35 H C -1.382 173.743 175.328 -0.337 0.000 1.209 35 H CA -0.166 55.867 56.048 -0.025 0.000 1.287 35 H CB 1.173 31.108 29.762 0.287 0.000 1.650 35 H HN 0.703 nan 8.280 nan 0.000 0.567 36 W N 0.397 121.645 121.300 -0.086 0.000 2.957 36 W HA 0.427 5.087 4.660 -0.000 0.000 0.336 36 W C -1.204 175.202 176.519 -0.188 0.000 1.087 36 W CA -0.472 56.790 57.345 -0.138 0.000 1.235 36 W CB 1.544 30.904 29.460 -0.167 0.000 1.399 36 W HN 0.150 nan 8.180 nan 0.000 0.480 37 V N 2.853 122.858 119.914 0.152 0.000 2.588 37 V HA 0.463 4.582 4.120 -0.000 0.000 0.304 37 V C -0.284 175.931 176.094 0.201 0.000 1.042 37 V CA -1.541 60.834 62.300 0.125 0.000 0.877 37 V CB 1.638 33.526 31.823 0.109 0.000 0.996 37 V HN 0.437 nan 8.190 nan 0.000 0.425 38 K N 3.329 123.769 120.400 0.067 0.000 2.130 38 K HA 0.627 4.947 4.320 -0.000 0.000 0.268 38 K C -0.748 175.857 176.600 0.008 0.000 0.983 38 K CA -0.534 55.714 56.287 -0.066 0.000 0.893 38 K CB 1.500 33.959 32.500 -0.070 0.000 1.066 38 K HN 0.812 nan 8.250 nan 0.000 0.450 39 Q N 2.735 122.489 119.800 -0.077 0.000 2.275 39 Q HA 0.274 4.614 4.340 -0.000 0.000 0.266 39 Q C -1.643 174.337 176.000 -0.034 0.000 1.002 39 Q CA -0.598 55.223 55.803 0.029 0.000 0.761 39 Q CB 1.788 30.636 28.738 0.183 0.000 1.255 39 Q HN 0.788 nan 8.270 nan 0.000 0.446 40 T N 1.071 115.630 114.554 0.009 0.000 2.930 40 T HA 0.509 4.859 4.350 -0.000 0.000 0.290 40 T C -2.285 172.434 174.700 0.032 0.000 1.052 40 T CA -1.751 60.355 62.100 0.010 0.000 1.017 40 T CB 1.559 70.441 68.868 0.024 0.000 1.137 40 T HN 0.336 nan 8.240 nan 0.000 0.511 41 P HA 0.142 nan 4.420 nan 0.000 0.221 41 P C 1.655 178.977 177.300 0.038 0.000 1.155 41 P CA 0.541 63.662 63.100 0.035 0.000 0.812 41 P CB -0.130 31.590 31.700 0.034 0.000 0.801 42 G N -0.168 108.655 108.800 0.039 0.000 2.426 42 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.214 42 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.214 42 G C 1.463 176.392 174.900 0.048 0.000 1.156 42 G CA 0.269 45.394 45.100 0.041 0.000 0.802 42 G HN 0.149 nan 8.290 nan 0.000 0.534 43 R N -0.211 120.323 120.500 0.057 0.000 2.362 43 R HA 0.404 4.743 4.340 -0.000 0.000 0.227 43 R C 1.427 177.777 176.300 0.084 0.000 0.905 43 R CA 0.468 56.612 56.100 0.073 0.000 1.067 43 R CB 0.249 30.603 30.300 0.090 0.000 1.078 43 R HN 0.456 nan 8.270 nan 0.000 0.516 44 G N 0.790 109.632 108.800 0.071 0.000 2.525 44 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 44 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 44 G C -0.800 174.156 174.900 0.092 0.000 1.238 44 G CA -0.480 44.665 45.100 0.075 0.000 0.926 44 G HN 0.126 nan 8.290 nan 0.000 0.574 45 L N 1.402 122.689 121.223 0.106 0.000 2.262 45 L HA 0.545 4.884 4.340 -0.000 0.000 0.288 45 L C 0.042 177.012 176.870 0.166 0.000 1.035 45 L CA -0.268 54.652 54.840 0.132 0.000 0.820 45 L CB 1.401 43.535 42.059 0.125 0.000 1.204 45 L HN 0.561 nan 8.230 nan 0.000 0.424 46 E N 2.568 122.872 120.200 0.175 0.000 2.158 46 E HA 0.159 4.508 4.350 -0.000 0.000 0.271 46 E C -1.349 175.358 176.600 0.177 0.000 0.911 46 E CA -0.747 55.789 56.400 0.226 0.000 0.767 46 E CB 1.635 31.525 29.700 0.316 0.000 1.120 46 E HN 0.399 nan 8.360 nan 0.000 0.405 47 W N 5.159 126.492 121.300 0.055 0.000 2.303 47 W HA 0.173 4.833 4.660 -0.001 0.000 0.318 47 W C -0.088 176.379 176.519 -0.086 0.000 1.362 47 W CA -0.021 57.336 57.345 0.021 0.000 1.234 47 W CB 0.367 29.892 29.460 0.109 0.000 1.248 47 W HN 0.657 nan 8.180 nan 0.000 0.546 48 I N 4.782 124.870 120.570 -0.803 0.000 2.385 48 I HA 0.277 4.447 4.170 -0.000 0.000 0.244 48 I C 1.501 176.905 176.117 -1.188 0.000 1.089 48 I CA 1.127 61.846 61.300 -0.970 0.000 1.410 48 I CB -0.559 37.036 38.000 -0.676 0.000 1.117 48 I HN 0.609 nan 8.210 nan 0.000 0.429 49 G N -0.250 107.566 108.800 -1.640 0.000 2.315 49 G HA2 0.612 4.572 3.960 -0.000 0.000 0.294 49 G HA3 0.612 4.572 3.960 -0.000 0.000 0.294 49 G C -2.075 172.427 174.900 -0.664 0.000 1.300 49 G CA 0.040 44.245 45.100 -1.492 0.000 0.843 49 G HN 0.367 nan 8.290 nan 0.000 0.527 50 A N -1.041 121.552 122.820 -0.379 0.000 2.593 50 A HA 0.913 5.232 4.320 -0.000 0.000 0.290 50 A C -1.474 175.960 177.584 -0.250 0.000 1.126 50 A CA -0.451 51.416 52.037 -0.284 0.000 0.695 50 A CB 1.691 20.304 19.000 -0.644 0.000 1.290 50 A HN 1.775 nan 8.150 nan 0.000 0.414 51 I N -0.626 119.855 120.570 -0.148 0.000 2.894 51 I HA 0.543 4.713 4.170 -0.000 0.000 0.302 51 I C -2.020 174.098 176.117 0.002 0.000 1.188 51 I CA -0.748 60.516 61.300 -0.061 0.000 1.014 51 I CB 2.231 40.236 38.000 0.008 0.000 1.242 51 I HN 0.747 nan 8.210 nan 0.000 0.430 52 Y N 8.541 128.777 120.300 -0.107 0.000 2.478 52 Y HA 0.487 5.037 4.550 -0.001 0.000 0.329 52 Y C -2.201 173.647 175.900 -0.086 0.000 0.967 52 Y CA -2.550 55.488 58.100 -0.103 0.000 1.255 52 Y CB 1.017 39.433 38.460 -0.074 0.000 1.103 52 Y HN 0.381 nan 8.280 nan 0.000 0.497 53 P HA -0.227 nan 4.420 nan 0.000 0.219 53 P C 1.425 178.482 177.300 -0.404 0.000 1.153 53 P CA 2.658 65.495 63.100 -0.439 0.000 0.865 53 P CB 0.250 31.470 31.700 -0.801 0.000 0.788 54 G N -2.349 105.979 108.800 -0.787 0.000 2.572 54 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 54 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 54 G C 1.450 176.253 174.900 -0.161 0.000 1.133 54 G CA 0.582 45.414 45.100 -0.447 0.000 0.791 54 G HN 0.256 nan 8.290 nan 0.000 0.538 55 N N -1.029 117.623 118.700 -0.079 0.000 2.503 55 N HA 0.205 4.944 4.740 -0.000 0.000 0.210 55 N C 1.614 177.162 175.510 0.064 0.000 1.077 55 N CA 1.074 54.183 53.050 0.097 0.000 0.855 55 N CB 0.541 39.189 38.487 0.269 0.000 1.323 55 N HN 0.296 nan 8.380 nan 0.000 0.452 56 G N 0.347 109.176 108.800 0.049 0.000 2.175 56 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 56 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 56 G C -0.738 174.202 174.900 0.067 0.000 0.982 56 G CA 0.014 45.144 45.100 0.050 0.000 0.641 56 G HN 0.260 nan 8.290 nan 0.000 0.527 57 D N 1.826 122.285 120.400 0.098 0.000 2.455 57 D HA 0.479 5.119 4.640 -0.000 0.000 0.241 57 D C 0.999 177.321 176.300 0.037 0.000 1.138 57 D CA 1.470 55.518 54.000 0.080 0.000 0.877 57 D CB 1.058 41.914 40.800 0.094 0.000 1.187 57 D HN 0.524 nan 8.370 nan 0.000 0.451 58 T N -1.360 113.200 114.554 0.009 0.000 2.907 58 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 58 T C -0.229 174.410 174.700 -0.102 0.000 1.043 58 T CA -0.931 61.105 62.100 -0.107 0.000 1.003 58 T CB 1.649 70.429 68.868 -0.147 0.000 1.084 58 T HN 0.060 nan 8.240 nan 0.000 0.483 59 S N 0.711 116.274 115.700 -0.229 0.000 2.521 59 S HA 0.742 5.212 4.470 -0.000 0.000 0.295 59 S C -1.692 172.789 174.600 -0.198 0.000 1.098 59 S CA -0.633 57.545 58.200 -0.037 0.000 0.999 59 S CB 0.692 63.956 63.200 0.107 0.000 1.034 59 S HN 0.672 nan 8.310 nan 0.000 0.483 60 Y N 1.278 121.653 120.300 0.125 0.000 2.609 60 Y HA 0.454 5.004 4.550 -0.000 0.000 0.342 60 Y C 0.102 176.120 175.900 0.196 0.000 1.058 60 Y CA -1.244 56.864 58.100 0.014 0.000 1.055 60 Y CB 1.565 40.029 38.460 0.007 0.000 1.292 60 Y HN 0.758 nan 8.280 nan 0.000 0.476 61 N N 0.553 119.475 118.700 0.371 0.000 2.372 61 N HA 0.147 4.886 4.740 -0.000 0.000 0.291 61 N C 0.693 176.399 175.510 0.327 0.000 1.024 61 N CA -0.699 52.617 53.050 0.443 0.000 0.873 61 N CB 1.683 40.535 38.487 0.608 0.000 1.206 61 N HN 0.718 nan 8.380 nan 0.000 0.486 62 Q N 2.737 122.677 119.800 0.234 0.000 2.231 62 Q HA -0.404 3.936 4.340 -0.000 0.000 0.217 62 Q C 1.002 177.063 176.000 0.101 0.000 1.013 62 Q CA 2.046 57.933 55.803 0.140 0.000 0.917 62 Q CB -0.178 28.624 28.738 0.108 0.000 0.968 62 Q HN 0.858 nan 8.270 nan 0.000 0.414 63 K N -1.235 119.245 120.400 0.134 0.000 2.360 63 K HA -0.114 4.205 4.320 -0.000 0.000 0.201 63 K C 0.658 177.086 176.600 -0.287 0.000 1.046 63 K CA 1.179 57.439 56.287 -0.044 0.000 0.945 63 K CB 0.040 32.544 32.500 0.007 0.000 0.750 63 K HN 0.261 nan 8.250 nan 0.000 0.464 64 F N -1.088 118.887 119.950 0.042 0.000 2.781 64 F HA 0.210 4.737 4.527 -0.000 0.000 0.322 64 F C 1.298 177.057 175.800 -0.068 0.000 1.108 64 F CA -0.529 57.476 58.000 0.008 0.000 1.179 64 F CB 0.449 39.466 39.000 0.029 0.000 1.072 64 F HN -0.228 nan 8.300 nan 0.000 0.545 65 K N 1.195 121.616 120.400 0.036 0.000 2.097 65 K HA -0.202 4.117 4.320 -0.000 0.000 0.214 65 K C 2.159 178.601 176.600 -0.263 0.000 1.052 65 K CA 2.135 58.317 56.287 -0.175 0.000 0.932 65 K CB -0.769 31.671 32.500 -0.101 0.000 0.716 65 K HN 0.352 nan 8.250 nan 0.000 0.455 66 G N -1.292 107.424 108.800 -0.141 0.000 2.762 66 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.209 66 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.209 66 G C 1.375 176.219 174.900 -0.094 0.000 1.134 66 G CA 0.301 45.321 45.100 -0.132 0.000 0.781 66 G HN 0.200 nan 8.290 nan 0.000 0.528 67 K N 1.177 121.549 120.400 -0.047 0.000 2.097 67 K HA 0.252 4.572 4.320 -0.000 0.000 0.205 67 K C 0.936 177.530 176.600 -0.010 0.000 1.050 67 K CA 0.947 57.232 56.287 -0.003 0.000 0.938 67 K CB -0.199 32.340 32.500 0.064 0.000 0.718 67 K HN 0.230 nan 8.250 nan 0.000 0.442 68 A N -0.009 122.808 122.820 -0.006 0.000 2.350 68 A HA 0.612 4.932 4.320 -0.000 0.000 0.324 68 A C -0.962 176.595 177.584 -0.044 0.000 1.118 68 A CA -0.446 51.574 52.037 -0.027 0.000 0.783 68 A CB 1.185 20.206 19.000 0.034 0.000 1.236 68 A HN 0.300 nan 8.150 nan 0.000 0.457 69 T N 0.441 114.983 114.554 -0.021 0.000 2.928 69 T HA 0.643 4.993 4.350 -0.000 0.000 0.296 69 T C -0.721 173.999 174.700 0.032 0.000 1.000 69 T CA -0.447 61.690 62.100 0.061 0.000 0.989 69 T CB 0.578 69.431 68.868 -0.024 0.000 1.005 69 T HN 0.461 nan 8.240 nan 0.000 0.442 70 L N 3.368 124.664 121.223 0.122 0.000 2.317 70 L HA 0.808 5.147 4.340 -0.000 0.000 0.281 70 L C 0.535 177.440 176.870 0.058 0.000 1.024 70 L CA -0.728 54.100 54.840 -0.020 0.000 0.810 70 L CB 1.868 43.865 42.059 -0.104 0.000 1.240 70 L HN 1.015 nan 8.230 nan 0.000 0.427 71 T N -0.359 114.258 114.554 0.105 0.000 2.865 71 T HA 0.950 5.299 4.350 -0.000 0.000 0.294 71 T C -0.758 174.104 174.700 0.271 0.000 1.119 71 T CA -0.850 61.340 62.100 0.150 0.000 1.007 71 T CB 2.453 71.379 68.868 0.097 0.000 1.225 71 T HN 0.854 nan 8.240 nan 0.000 0.515 72 A N 1.033 124.008 122.820 0.258 0.000 2.583 72 A HA 0.693 5.012 4.320 -0.000 0.000 0.292 72 A C -2.247 175.499 177.584 0.270 0.000 1.045 72 A CA -0.827 51.416 52.037 0.343 0.000 0.672 72 A CB 1.443 20.635 19.000 0.320 0.000 1.283 72 A HN 1.209 nan 8.150 nan 0.000 0.419 73 D N 0.793 121.372 120.400 0.299 0.000 2.855 73 D HA 0.226 4.866 4.640 -0.000 0.000 0.241 73 D C 0.301 176.706 176.300 0.175 0.000 1.277 73 D CA -0.613 53.499 54.000 0.187 0.000 0.918 73 D CB 1.271 42.148 40.800 0.128 0.000 1.462 73 D HN 0.552 nan 8.370 nan 0.000 0.559 74 K N 1.230 121.737 120.400 0.178 0.000 2.360 74 K HA -0.112 4.207 4.320 -0.000 0.000 0.201 74 K C 1.263 177.883 176.600 0.033 0.000 1.046 74 K CA 0.781 57.174 56.287 0.177 0.000 0.945 74 K CB -0.419 32.163 32.500 0.137 0.000 0.750 74 K HN 0.381 nan 8.250 nan 0.000 0.464 75 S N 2.362 118.069 115.700 0.012 0.000 2.351 75 S HA -0.161 4.309 4.470 -0.000 0.000 0.220 75 S C 2.069 176.628 174.600 -0.068 0.000 1.035 75 S CA 1.759 59.948 58.200 -0.018 0.000 1.031 75 S CB -0.584 62.614 63.200 -0.003 0.000 0.928 75 S HN 0.552 nan 8.310 nan 0.000 0.433 76 S N 0.061 115.704 115.700 -0.096 0.000 2.582 76 S HA 0.419 4.889 4.470 -0.000 0.000 0.234 76 S C 0.289 174.701 174.600 -0.313 0.000 0.961 76 S CA -0.054 58.059 58.200 -0.144 0.000 0.953 76 S CB -0.278 62.876 63.200 -0.077 0.000 0.800 76 S HN 0.281 nan 8.310 nan 0.000 0.471 77 S N 1.309 116.705 115.700 -0.506 0.000 3.524 77 S HA -0.120 4.350 4.470 -0.000 0.000 0.377 77 S C -0.130 173.718 174.600 -1.254 0.000 0.949 77 S CA 0.943 58.413 58.200 -1.217 0.000 1.264 77 S CB -1.854 60.874 63.200 -0.786 0.000 0.918 77 S HN 0.815 nan 8.310 nan 0.000 0.517 78 T N 1.263 115.277 114.554 -0.900 0.000 2.916 78 T HA 0.717 5.067 4.350 -0.000 0.000 0.298 78 T C -0.134 174.485 174.700 -0.136 0.000 1.031 78 T CA -0.044 61.770 62.100 -0.475 0.000 0.993 78 T CB 1.974 70.634 68.868 -0.346 0.000 1.045 78 T HN 0.581 nan 8.240 nan 0.000 0.454 79 A N 2.629 125.449 122.820 0.000 0.000 2.324 79 A HA 0.862 5.182 4.320 -0.000 0.000 0.330 79 A C -1.561 176.079 177.584 0.095 0.000 1.165 79 A CA -0.633 51.567 52.037 0.271 0.000 0.813 79 A CB 0.665 19.925 19.000 0.434 0.000 1.197 79 A HN 0.797 nan 8.150 nan 0.000 0.484 80 Y N 0.240 120.721 120.300 0.301 0.000 2.499 80 Y HA 0.667 5.217 4.550 -0.001 0.000 0.347 80 Y C 0.023 175.780 175.900 -0.237 0.000 0.987 80 Y CA -0.623 57.530 58.100 0.090 0.000 1.044 80 Y CB 2.427 40.894 38.460 0.012 0.000 1.245 80 Y HN 0.717 nan 8.280 nan 0.000 0.461 81 M N 3.115 122.440 119.600 -0.459 0.000 2.263 81 M HA 0.411 4.890 4.480 -0.000 0.000 0.295 81 M C -1.652 174.392 176.300 -0.427 0.000 1.028 81 M CA -0.679 54.157 55.300 -0.774 0.000 0.921 81 M CB 1.758 33.341 32.600 -1.696 0.000 1.601 81 M HN 0.812 nan 8.290 nan 0.000 0.440 82 Q N 4.100 123.732 119.800 -0.281 0.000 2.290 82 Q HA 0.535 4.875 4.340 -0.000 0.000 0.259 82 Q C -2.042 173.838 176.000 -0.200 0.000 0.941 82 Q CA -0.609 55.077 55.803 -0.195 0.000 0.912 82 Q CB 1.482 30.145 28.738 -0.124 0.000 1.244 82 Q HN 0.782 nan 8.270 nan 0.000 0.441 83 L N 3.331 124.434 121.223 -0.201 0.000 2.265 83 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 83 L C -0.715 176.094 176.870 -0.101 0.000 1.033 83 L CA 0.335 55.073 54.840 -0.170 0.000 0.814 83 L CB 1.718 43.635 42.059 -0.237 0.000 1.203 83 L HN 0.666 nan 8.230 nan 0.000 0.423 84 S N 1.681 117.338 115.700 -0.072 0.000 2.508 84 S HA 0.378 4.848 4.470 -0.000 0.000 0.284 84 S C 0.068 174.648 174.600 -0.034 0.000 1.192 84 S CA -0.463 57.705 58.200 -0.053 0.000 1.070 84 S CB 1.218 64.385 63.200 -0.055 0.000 1.004 84 S HN 0.667 nan 8.310 nan 0.000 0.493 85 S N 2.660 118.344 115.700 -0.027 0.000 3.267 85 S HA -0.151 4.319 4.470 -0.000 0.000 0.389 85 S C -0.172 174.425 174.600 -0.005 0.000 0.863 85 S CA -0.070 58.120 58.200 -0.015 0.000 1.354 85 S CB -1.380 61.809 63.200 -0.018 0.000 1.008 85 S HN 0.584 nan 8.310 nan 0.000 0.602 86 L N 4.732 125.958 121.223 0.004 0.000 2.305 86 L HA 0.452 4.791 4.340 -0.000 0.000 0.281 86 L C 1.276 178.165 176.870 0.031 0.000 1.085 86 L CA -0.244 54.609 54.840 0.022 0.000 0.813 86 L CB 1.206 43.283 42.059 0.030 0.000 1.157 86 L HN 0.743 nan 8.230 nan 0.000 0.436 87 T N -2.146 112.431 114.554 0.039 0.000 2.922 87 T HA 0.185 4.534 4.350 -0.000 0.000 0.281 87 T C 1.109 175.842 174.700 0.056 0.000 1.005 87 T CA -0.146 61.977 62.100 0.038 0.000 0.982 87 T CB 1.524 70.408 68.868 0.026 0.000 1.158 87 T HN 0.607 nan 8.240 nan 0.000 0.566 88 S N -0.683 115.049 115.700 0.054 0.000 2.507 88 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 88 S C 1.217 175.859 174.600 0.070 0.000 0.988 88 S CA 0.672 58.911 58.200 0.066 0.000 0.944 88 S CB -0.703 62.532 63.200 0.058 0.000 0.762 88 S HN 0.735 nan 8.310 nan 0.000 0.526 89 E N 1.346 121.583 120.200 0.062 0.000 2.482 89 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 89 E C 0.820 177.481 176.600 0.102 0.000 1.047 89 E CA 0.516 56.956 56.400 0.066 0.000 0.869 89 E CB -0.068 29.656 29.700 0.041 0.000 0.836 89 E HN 0.567 nan 8.360 nan 0.000 0.520 90 D N -0.570 119.906 120.400 0.127 0.000 2.349 90 D HA 0.045 4.684 4.640 -0.000 0.000 0.214 90 D C -0.047 176.405 176.300 0.253 0.000 1.063 90 D CA 0.191 54.321 54.000 0.216 0.000 0.847 90 D CB 0.340 41.248 40.800 0.180 0.000 0.933 90 D HN -0.091 nan 8.370 nan 0.000 0.513 91 S N 0.402 116.197 115.700 0.158 0.000 2.430 91 S HA 0.505 4.975 4.470 -0.000 0.000 0.282 91 S C -0.009 174.637 174.600 0.075 0.000 1.186 91 S CA -0.247 58.035 58.200 0.136 0.000 1.060 91 S CB 0.265 63.529 63.200 0.106 0.000 0.966 91 S HN 0.336 nan 8.310 nan 0.000 0.501 92 A N 4.046 126.888 122.820 0.037 0.000 2.775 92 A HA 0.601 4.921 4.320 -0.000 0.000 0.305 92 A C -1.493 175.961 177.584 -0.216 0.000 1.082 92 A CA -0.622 51.340 52.037 -0.125 0.000 0.591 92 A CB 0.506 19.367 19.000 -0.232 0.000 1.472 92 A HN 0.538 nan 8.150 nan 0.000 0.636 93 V N 0.564 120.283 119.914 -0.325 0.000 2.427 93 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 93 V C -1.332 174.437 176.094 -0.540 0.000 1.034 93 V CA -0.079 62.018 62.300 -0.339 0.000 0.893 93 V CB 0.806 32.452 31.823 -0.295 0.000 0.982 93 V HN 0.624 nan 8.190 nan 0.000 0.452 94 Y N 3.772 123.939 120.300 -0.222 0.000 2.331 94 Y HA 0.616 5.166 4.550 -0.001 0.000 0.334 94 Y C -0.426 175.392 175.900 -0.137 0.000 0.960 94 Y CA -0.595 57.456 58.100 -0.081 0.000 1.130 94 Y CB 1.488 39.981 38.460 0.055 0.000 1.164 94 Y HN 0.532 nan 8.280 nan 0.000 0.458 95 Y N 1.375 121.842 120.300 0.278 0.000 2.457 95 Y HA 0.533 5.083 4.550 -0.001 0.000 0.333 95 Y C -0.112 175.755 175.900 -0.055 0.000 1.119 95 Y CA -1.016 57.182 58.100 0.163 0.000 1.143 95 Y CB 1.611 40.229 38.460 0.263 0.000 1.230 95 Y HN 0.607 nan 8.280 nan 0.000 0.469 96 c N 3.013 121.533 118.600 -0.132 0.000 2.301 96 c HA 0.932 5.501 4.570 -0.000 0.000 0.323 96 c C -0.522 173.283 174.090 -0.475 0.000 1.265 96 c CA -0.318 55.571 56.329 -0.733 0.000 1.503 96 c CB -1.406 40.539 42.510 -0.942 0.000 2.195 96 c HN 0.845 nan 8.230 nan 0.000 0.477 97 A N 6.619 129.093 122.820 -0.576 0.000 2.393 97 A HA 0.792 5.112 4.320 -0.000 0.000 0.306 97 A C -0.672 176.741 177.584 -0.286 0.000 1.050 97 A CA -0.565 51.099 52.037 -0.622 0.000 0.724 97 A CB 1.064 19.206 19.000 -1.430 0.000 1.248 97 A HN 0.903 nan 8.150 nan 0.000 0.424 98 R N 2.152 122.515 120.500 -0.229 0.000 2.221 98 R HA 0.435 4.774 4.340 -0.000 0.000 0.327 98 R C -0.159 176.109 176.300 -0.054 0.000 1.033 98 R CA 0.281 56.320 56.100 -0.102 0.000 0.887 98 R CB 0.902 31.057 30.300 -0.243 0.000 1.057 98 R HN 0.903 nan 8.270 nan 0.000 0.455 99 S N 2.152 117.912 115.700 0.100 0.000 2.585 99 S HA 0.304 4.774 4.470 -0.000 0.000 0.277 99 S C 0.499 175.323 174.600 0.373 0.000 1.241 99 S CA -0.311 57.932 58.200 0.071 0.000 1.041 99 S CB 2.058 65.157 63.200 -0.168 0.000 0.987 99 S HN 0.723 nan 8.310 nan 0.000 0.512 100 T N 0.532 115.337 114.554 0.419 0.000 3.469 100 T HA 0.177 4.527 4.350 -0.000 0.000 0.242 100 T C -0.289 174.565 174.700 0.257 0.000 0.994 100 T CA -0.209 62.185 62.100 0.490 0.000 1.152 100 T CB -0.890 68.198 68.868 0.367 0.000 1.205 100 T HN 0.588 nan 8.240 nan 0.000 0.372 101 Y N 2.894 123.234 120.300 0.067 0.000 2.811 101 Y HA 0.407 4.956 4.550 -0.001 0.000 0.334 101 Y C -0.734 174.875 175.900 -0.486 0.000 1.247 101 Y CA -0.550 57.496 58.100 -0.089 0.000 1.526 101 Y CB -0.184 38.325 38.460 0.080 0.000 1.284 101 Y HN 0.405 nan 8.280 nan 0.000 0.586 102 Y N 3.078 122.827 120.300 -0.917 0.000 2.638 102 Y HA 0.555 5.104 4.550 -0.000 0.000 0.335 102 Y C 0.483 175.861 175.900 -0.870 0.000 1.155 102 Y CA -0.923 56.409 58.100 -1.280 0.000 1.046 102 Y CB 1.830 39.310 38.460 -1.633 0.000 1.303 102 Y HN 0.676 nan 8.280 nan 0.000 0.460 103 G N 1.440 109.762 108.800 -0.796 0.000 3.178 103 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.200 103 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.200 103 G C 0.959 175.559 174.900 -0.500 0.000 1.831 103 G CA 0.307 45.016 45.100 -0.653 0.000 1.470 103 G HN 1.465 nan 8.290 nan 0.000 0.591 104 G N 0.204 108.654 108.800 -0.582 0.000 2.547 104 G HA2 0.375 4.335 3.960 -0.000 0.000 0.214 104 G HA3 0.375 4.335 3.960 -0.000 0.000 0.214 104 G C 0.312 175.009 174.900 -0.337 0.000 1.254 104 G CA 2.039 46.899 45.100 -0.401 0.000 0.817 104 G HN 0.876 nan 8.290 nan 0.000 0.551 105 D N -3.118 116.981 120.400 -0.500 0.000 2.623 105 D HA 0.315 4.955 4.640 -0.000 0.000 0.241 105 D C -1.337 174.782 176.300 -0.301 0.000 1.241 105 D CA -0.952 52.905 54.000 -0.239 0.000 0.788 105 D CB 0.872 41.619 40.800 -0.087 0.000 1.413 105 D HN 0.078 nan 8.370 nan 0.000 0.429 106 W N 0.847 122.045 121.300 -0.170 0.000 2.034 106 W HA 0.383 5.042 4.660 -0.000 0.000 0.357 106 W C -0.278 176.208 176.519 -0.055 0.000 1.326 106 W CA 0.215 57.427 57.345 -0.222 0.000 1.318 106 W CB 0.412 29.583 29.460 -0.482 0.000 1.193 106 W HN 0.158 nan 8.180 nan 0.000 0.620 107 Y N 1.614 121.942 120.300 0.047 0.000 2.287 107 Y HA 0.254 4.803 4.550 -0.001 0.000 0.321 107 Y C -1.317 174.543 175.900 -0.068 0.000 1.173 107 Y CA -2.595 55.499 58.100 -0.010 0.000 1.124 107 Y CB -0.358 38.190 38.460 0.146 0.000 1.201 107 Y HN 0.278 nan 8.280 nan 0.000 0.421 108 F N 6.725 126.734 119.950 0.098 0.000 2.677 108 F HA 0.115 4.642 4.527 -0.000 0.000 0.358 108 F C 1.516 177.182 175.800 -0.223 0.000 1.266 108 F CA -0.109 57.779 58.000 -0.188 0.000 1.262 108 F CB -0.303 38.607 39.000 -0.150 0.000 1.684 108 F HN 0.570 nan 8.300 nan 0.000 0.671 109 N N 0.117 118.515 118.700 -0.504 0.000 2.457 109 N HA -0.054 4.685 4.740 -0.000 0.000 0.180 109 N C -0.134 175.282 175.510 -0.157 0.000 1.050 109 N CA 0.558 53.218 53.050 -0.650 0.000 0.906 109 N CB 0.046 37.908 38.487 -1.042 0.000 0.968 109 N HN 0.172 nan 8.380 nan 0.000 0.445 110 V N -0.992 118.861 119.914 -0.103 0.000 2.577 110 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 110 V C -1.361 174.741 176.094 0.013 0.000 1.042 110 V CA -1.124 61.174 62.300 -0.003 0.000 0.872 110 V CB 0.885 32.617 31.823 -0.151 0.000 0.998 110 V HN 0.029 nan 8.190 nan 0.000 0.423 111 W N 1.474 122.708 121.300 -0.110 0.000 2.799 111 W HA 0.831 5.491 4.660 -0.001 0.000 0.349 111 W C 0.643 177.133 176.519 -0.048 0.000 1.100 111 W CA -0.565 56.718 57.345 -0.103 0.000 1.174 111 W CB 1.845 31.206 29.460 -0.165 0.000 1.427 111 W HN 0.865 nan 8.180 nan 0.000 0.547 112 G N 0.001 108.939 108.800 0.230 0.000 2.547 112 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 112 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 112 G C 0.389 175.452 174.900 0.272 0.000 1.211 112 G CA -0.207 44.993 45.100 0.166 0.000 0.950 112 G HN 0.709 nan 8.290 nan 0.000 0.504 113 A N -1.075 121.856 122.820 0.184 0.000 2.235 113 A HA 0.524 4.844 4.320 -0.000 0.000 0.208 113 A C 1.458 179.161 177.584 0.199 0.000 1.172 113 A CA 1.278 53.429 52.037 0.189 0.000 0.786 113 A CB -0.995 18.062 19.000 0.095 0.000 0.804 113 A HN 2.538 nan 8.150 nan 0.000 0.479 114 G N -1.789 107.094 108.800 0.138 0.000 2.722 114 G HA2 0.014 3.974 3.960 -0.000 0.000 0.686 114 G HA3 0.014 3.974 3.960 -0.000 0.000 0.686 114 G C -0.415 174.414 174.900 -0.118 0.000 1.282 114 G CA -0.302 44.660 45.100 -0.230 0.000 0.817 114 G HN 0.644 nan 8.290 nan 0.000 0.605 115 T N 2.036 116.540 114.554 -0.084 0.000 2.807 115 T HA 0.657 5.007 4.350 -0.000 0.000 0.279 115 T C 0.361 175.072 174.700 0.020 0.000 0.993 115 T CA -0.124 61.984 62.100 0.013 0.000 0.970 115 T CB 1.575 70.500 68.868 0.094 0.000 0.950 115 T HN 0.751 nan 8.240 nan 0.000 0.441 116 T N 3.198 117.753 114.554 0.002 0.000 2.728 116 T HA 0.383 4.733 4.350 -0.000 0.000 0.296 116 T C 0.116 174.847 174.700 0.052 0.000 0.940 116 T CA -0.407 61.696 62.100 0.004 0.000 1.013 116 T CB 0.449 69.293 68.868 -0.039 0.000 0.912 116 T HN 0.304 nan 8.240 nan 0.000 0.484 117 V N 4.908 124.901 119.914 0.132 0.000 2.383 117 V HA 0.339 4.458 4.120 -0.000 0.000 0.275 117 V C 0.443 176.596 176.094 0.098 0.000 1.036 117 V CA -0.544 61.841 62.300 0.141 0.000 0.889 117 V CB 1.370 33.359 31.823 0.277 0.000 0.985 117 V HN 0.925 nan 8.190 nan 0.000 0.459 118 T N 4.779 119.364 114.554 0.052 0.000 2.788 118 T HA 0.367 4.717 4.350 -0.000 0.000 0.296 118 T C -0.163 174.590 174.700 0.087 0.000 1.009 118 T CA -0.351 61.779 62.100 0.050 0.000 0.949 118 T CB 1.246 70.091 68.868 -0.037 0.000 0.946 118 T HN 0.295 nan 8.240 nan 0.000 0.453 119 V N 3.864 123.845 119.914 0.111 0.000 2.322 119 V HA 0.567 4.687 4.120 -0.000 0.000 0.258 119 V C 0.337 176.516 176.094 0.141 0.000 1.074 119 V CA -0.114 62.252 62.300 0.110 0.000 0.909 119 V CB 0.349 32.229 31.823 0.096 0.000 1.090 119 V HN 0.925 nan 8.190 nan 0.000 0.486 120 S N 3.454 119.255 115.700 0.169 0.000 2.537 120 S HA 0.703 5.173 4.470 -0.000 0.000 0.270 120 S C 0.556 175.257 174.600 0.168 0.000 1.142 120 S CA 0.211 58.538 58.200 0.211 0.000 0.870 120 S CB 2.145 65.601 63.200 0.427 0.000 1.112 120 S HN 0.740 nan 8.310 nan 0.000 0.466 121 A N 2.237 125.120 122.820 0.105 0.000 2.195 121 A HA 0.682 5.002 4.320 -0.000 0.000 0.210 121 A C 1.148 178.763 177.584 0.052 0.000 1.165 121 A CA 0.684 52.761 52.037 0.067 0.000 0.806 121 A CB -0.738 18.281 19.000 0.032 0.000 0.847 121 A HN 1.349 nan 8.150 nan 0.000 0.482 122 A N 0.447 123.280 122.820 0.022 0.000 2.483 122 A HA 0.475 4.795 4.320 -0.000 0.000 0.238 122 A C 0.744 178.363 177.584 0.059 0.000 1.070 122 A CA 0.038 52.018 52.037 -0.096 0.000 0.770 122 A CB -0.044 18.647 19.000 -0.515 0.000 1.008 122 A HN 0.369 nan 8.150 nan 0.000 0.497 123 S N -0.009 115.709 115.700 0.030 0.000 2.593 123 S HA 0.325 4.795 4.470 -0.000 0.000 0.269 123 S C 0.658 175.398 174.600 0.232 0.000 1.334 123 S CA 0.074 58.338 58.200 0.106 0.000 1.015 123 S CB 0.807 64.040 63.200 0.056 0.000 0.912 123 S HN 0.878 nan 8.310 nan 0.000 0.541 124 T N 2.033 116.711 114.554 0.206 0.000 2.729 124 T HA 0.293 4.642 4.350 -0.000 0.000 0.296 124 T C -0.457 174.353 174.700 0.183 0.000 0.928 124 T CA -0.441 61.798 62.100 0.232 0.000 1.045 124 T CB -0.233 68.688 68.868 0.088 0.000 0.902 124 T HN 0.502 nan 8.240 nan 0.000 0.500 125 K N 3.679 124.253 120.400 0.291 0.000 2.259 125 K HA 0.673 4.992 4.320 -0.000 0.000 0.252 125 K C 0.341 177.147 176.600 0.344 0.000 0.936 125 K CA -0.867 55.567 56.287 0.246 0.000 0.810 125 K CB 1.433 34.069 32.500 0.227 0.000 1.143 125 K HN 0.726 nan 8.250 nan 0.000 0.427 126 G N 3.002 111.948 108.800 0.244 0.000 2.504 126 G HA2 0.404 4.364 3.960 -0.000 0.000 0.288 126 G HA3 0.404 4.364 3.960 -0.000 0.000 0.288 126 G C -2.499 172.554 174.900 0.255 0.000 1.182 126 G CA -1.136 44.147 45.100 0.305 0.000 0.894 126 G HN 0.474 nan 8.290 nan 0.000 0.521 127 P HA 0.323 nan 4.420 nan 0.000 0.281 127 P C -0.752 176.535 177.300 -0.022 0.000 1.264 127 P CA -0.519 62.648 63.100 0.112 0.000 0.824 127 P CB 1.752 33.458 31.700 0.011 0.000 1.092 128 S N -0.038 115.596 115.700 -0.111 0.000 2.566 128 S HA 0.395 4.865 4.470 -0.000 0.000 0.324 128 S C -0.078 174.125 174.600 -0.662 0.000 1.081 128 S CA -0.788 57.204 58.200 -0.348 0.000 1.105 128 S CB 0.604 63.607 63.200 -0.328 0.000 0.981 128 S HN 0.211 nan 8.310 nan 0.000 0.464 129 V N 4.333 123.925 119.914 -0.536 0.000 2.406 129 V HA 0.425 4.544 4.120 -0.000 0.000 0.272 129 V C -0.662 175.145 176.094 -0.479 0.000 1.043 129 V CA -0.349 61.690 62.300 -0.434 0.000 0.915 129 V CB -0.288 31.403 31.823 -0.220 0.000 0.988 129 V HN 0.814 nan 8.190 nan 0.000 0.466 130 F N 6.558 126.536 119.950 0.046 0.000 2.458 130 F HA 0.584 5.111 4.527 -0.001 0.000 0.330 130 F C -1.923 173.915 175.800 0.063 0.000 1.082 130 F CA -2.615 55.415 58.000 0.050 0.000 0.995 130 F CB 1.956 40.987 39.000 0.053 0.000 1.170 130 F HN 0.307 nan 8.300 nan 0.000 0.478 131 P HA 0.180 nan 4.420 nan 0.000 0.281 131 P C -1.134 176.277 177.300 0.186 0.000 1.249 131 P CA -0.388 62.828 63.100 0.193 0.000 0.810 131 P CB 1.837 33.632 31.700 0.159 0.000 1.008 132 L N 2.143 123.475 121.223 0.182 0.000 2.313 132 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 132 L C 0.466 177.403 176.870 0.112 0.000 1.028 132 L CA -0.988 53.938 54.840 0.142 0.000 0.871 132 L CB -0.064 42.089 42.059 0.156 0.000 1.242 132 L HN 0.428 nan 8.230 nan 0.000 0.434 133 A N 6.944 129.816 122.820 0.087 0.000 2.454 133 A HA 0.612 4.931 4.320 -0.000 0.000 0.260 133 A C -1.959 175.651 177.584 0.043 0.000 1.106 133 A CA -0.755 51.323 52.037 0.068 0.000 0.780 133 A CB -0.537 18.500 19.000 0.060 0.000 1.044 133 A HN 0.540 nan 8.150 nan 0.000 0.498 134 P HA 0.231 nan 4.420 nan 0.000 0.275 134 P C -0.097 177.211 177.300 0.013 0.000 1.228 134 P CA -0.146 62.959 63.100 0.007 0.000 0.786 134 P CB 1.025 32.718 31.700 -0.012 0.000 0.927 135 S N 0.630 116.334 115.700 0.006 0.000 2.646 135 S HA 0.304 4.774 4.470 -0.000 0.000 0.273 135 S C 0.432 175.036 174.600 0.007 0.000 1.168 135 S CA -0.568 57.636 58.200 0.008 0.000 1.013 135 S CB 0.126 63.329 63.200 0.005 0.000 1.098 135 S HN 0.692 nan 8.310 nan 0.000 0.544 136 S N 0.481 116.185 115.700 0.008 0.000 2.564 136 S HA 0.348 4.817 4.470 -0.000 0.000 0.278 136 S C -0.580 174.022 174.600 0.004 0.000 1.333 136 S CA -0.582 57.622 58.200 0.008 0.000 1.048 136 S CB 0.097 63.301 63.200 0.008 0.000 0.900 136 S HN 0.483 nan 8.310 nan 0.000 0.505 137 K N 1.590 121.993 120.400 0.005 0.000 2.159 137 K HA 0.297 4.617 4.320 -0.000 0.000 0.266 137 K C -0.339 176.263 176.600 0.003 0.000 0.975 137 K CA -0.470 55.818 56.287 0.002 0.000 0.865 137 K CB 1.349 33.851 32.500 0.002 0.000 1.087 137 K HN 0.644 nan 8.250 nan 0.000 0.446 138 S N 2.320 118.021 115.700 0.002 0.000 3.829 138 S HA -0.018 4.451 4.470 -0.000 0.000 0.250 138 S C -0.273 174.329 174.600 0.003 0.000 1.263 138 S CA 0.006 58.207 58.200 0.002 0.000 0.955 138 S CB -0.705 62.495 63.200 0.001 0.000 1.611 138 S HN 0.743 nan 8.310 nan 0.000 0.483 139 T N 1.321 115.878 114.554 0.004 0.000 3.473 139 T HA -0.219 4.131 4.350 -0.000 0.000 0.403 139 T C 0.559 175.262 174.700 0.004 0.000 0.768 139 T CA 0.579 62.682 62.100 0.005 0.000 2.009 139 T CB -2.092 66.779 68.868 0.004 0.000 1.715 139 T HN 0.720 nan 8.240 nan 0.000 0.666 140 S N -1.840 113.863 115.700 0.005 0.000 3.641 140 S HA -0.175 4.294 4.470 -0.000 0.000 0.346 140 S C 1.540 176.141 174.600 0.002 0.000 1.074 140 S CA 1.069 59.272 58.200 0.004 0.000 1.026 140 S CB -1.411 61.793 63.200 0.006 0.000 0.908 140 S HN 1.287 nan 8.310 nan 0.000 0.479 141 G N 1.001 109.802 108.800 0.000 0.000 2.606 141 G HA2 0.510 4.469 3.960 -0.000 0.000 0.213 141 G HA3 0.510 4.469 3.960 -0.000 0.000 0.213 141 G C 0.522 175.420 174.900 -0.003 0.000 2.020 141 G CA 0.224 45.323 45.100 -0.001 0.000 0.814 141 G HN 0.885 nan 8.290 nan 0.000 0.685 142 G N 1.413 110.210 108.800 -0.004 0.000 2.356 142 G HA2 0.408 4.368 3.960 -0.000 0.000 0.273 142 G HA3 0.408 4.368 3.960 -0.000 0.000 0.273 142 G C 0.488 175.382 174.900 -0.010 0.000 1.213 142 G CA 0.309 45.405 45.100 -0.006 0.000 0.955 142 G HN 0.562 nan 8.290 nan 0.000 0.454 143 T N 0.796 115.341 114.554 -0.015 0.000 2.923 143 T HA 0.347 4.697 4.350 -0.000 0.000 0.309 143 T C 0.757 175.439 174.700 -0.031 0.000 1.059 143 T CA 0.324 62.409 62.100 -0.025 0.000 1.133 143 T CB 0.903 69.752 68.868 -0.032 0.000 1.053 143 T HN 0.915 nan 8.240 nan 0.000 0.530 144 A N 1.657 124.451 122.820 -0.043 0.000 2.281 144 A HA 0.859 5.178 4.320 -0.000 0.000 0.329 144 A C 0.140 177.674 177.584 -0.084 0.000 1.122 144 A CA -0.575 51.433 52.037 -0.050 0.000 0.850 144 A CB 0.933 19.908 19.000 -0.042 0.000 1.207 144 A HN 1.348 nan 8.150 nan 0.000 0.495 145 A N -0.126 122.648 122.820 -0.077 0.000 2.413 145 A HA 0.810 5.129 4.320 -0.000 0.000 0.307 145 A C -0.899 176.621 177.584 -0.108 0.000 1.087 145 A CA -0.436 51.537 52.037 -0.106 0.000 0.750 145 A CB 0.997 19.966 19.000 -0.051 0.000 1.296 145 A HN 2.024 nan 8.150 nan 0.000 0.423 146 L N -1.394 119.727 121.223 -0.169 0.000 2.469 146 L HA 1.066 5.406 4.340 -0.000 0.000 0.256 146 L C -0.077 176.731 176.870 -0.104 0.000 1.006 146 L CA 0.109 54.878 54.840 -0.118 0.000 0.832 146 L CB 1.483 43.436 42.059 -0.177 0.000 1.421 146 L HN 1.465 nan 8.230 nan 0.000 0.410 147 G N -1.014 107.859 108.800 0.122 0.000 2.570 147 G HA2 0.588 4.548 3.960 -0.000 0.000 0.310 147 G HA3 0.588 4.548 3.960 -0.000 0.000 0.310 147 G C -1.949 173.239 174.900 0.479 0.000 1.266 147 G CA -0.339 44.973 45.100 0.352 0.000 0.825 147 G HN 0.819 nan 8.290 nan 0.000 0.483 148 c N -0.600 118.271 118.600 0.452 0.000 2.626 148 c HA 0.689 5.258 4.570 -0.000 0.000 0.310 148 c C -0.591 173.630 174.090 0.218 0.000 1.191 148 c CA -0.488 55.992 56.329 0.250 0.000 1.517 148 c CB 0.989 43.540 42.510 0.067 0.000 2.102 148 c HN 0.738 nan 8.230 nan 0.000 0.479 149 L N 4.685 126.027 121.223 0.198 0.000 2.360 149 L HA 0.531 4.870 4.340 -0.000 0.000 0.265 149 L C -0.415 176.553 176.870 0.163 0.000 1.066 149 L CA 0.202 55.174 54.840 0.219 0.000 0.929 149 L CB 0.480 42.712 42.059 0.287 0.000 1.306 149 L HN 0.516 nan 8.230 nan 0.000 0.434 150 V N 5.296 125.285 119.914 0.124 0.000 2.439 150 V HA 0.294 4.414 4.120 -0.000 0.000 0.271 150 V C 0.279 176.496 176.094 0.205 0.000 1.040 150 V CA -0.190 62.153 62.300 0.072 0.000 1.002 150 V CB 0.486 32.319 31.823 0.016 0.000 1.000 150 V HN 0.810 nan 8.190 nan 0.000 0.477 151 K N 3.683 124.187 120.400 0.174 0.000 2.464 151 K HA 0.502 4.822 4.320 -0.000 0.000 0.253 151 K C -1.254 175.484 176.600 0.229 0.000 0.933 151 K CA -0.672 55.761 56.287 0.244 0.000 0.801 151 K CB 1.938 34.609 32.500 0.286 0.000 1.271 151 K HN 0.475 nan 8.250 nan 0.000 0.430 152 D N 2.157 122.661 120.400 0.172 0.000 3.515 152 D HA -0.180 4.460 4.640 -0.000 0.000 0.247 152 D C -1.549 174.888 176.300 0.227 0.000 1.084 152 D CA 1.548 55.627 54.000 0.131 0.000 1.030 152 D CB -1.204 39.678 40.800 0.137 0.000 0.946 152 D HN 0.589 nan 8.370 nan 0.000 0.420 153 Y N -0.869 119.531 120.300 0.165 0.000 2.571 153 Y HA 0.787 5.337 4.550 -0.000 0.000 0.341 153 Y C -1.697 174.423 175.900 0.367 0.000 1.076 153 Y CA -1.711 56.502 58.100 0.187 0.000 1.029 153 Y CB 1.462 39.888 38.460 -0.056 0.000 1.308 153 Y HN 0.014 nan 8.280 nan 0.000 0.461 154 F N 5.048 125.273 119.950 0.458 0.000 2.588 154 F HA 0.784 5.311 4.527 -0.000 0.000 0.314 154 F C -2.942 173.140 175.800 0.469 0.000 1.134 154 F CA -2.026 56.212 58.000 0.396 0.000 0.961 154 F CB 2.781 41.932 39.000 0.251 0.000 1.239 154 F HN 0.460 nan 8.300 nan 0.000 0.448 155 P HA 0.303 nan 4.420 nan 0.000 0.351 155 P C -1.111 176.043 177.300 -0.244 0.000 1.234 155 P CA -0.304 62.403 63.100 -0.656 0.000 0.783 155 P CB 1.524 32.588 31.700 -1.060 0.000 1.618 156 E N 0.101 119.996 120.200 -0.508 0.000 2.349 156 E HA 0.305 4.654 4.350 -0.000 0.000 0.265 156 E C -1.810 174.703 176.600 -0.144 0.000 1.064 156 E CA -1.115 55.075 56.400 -0.351 0.000 0.886 156 E CB 0.294 29.709 29.700 -0.476 0.000 1.036 156 E HN 0.398 nan 8.360 nan 0.000 0.413 157 P HA 0.442 nan 4.420 nan 0.000 0.321 157 P C -1.096 176.114 177.300 -0.150 0.000 1.277 157 P CA -0.635 62.402 63.100 -0.106 0.000 0.839 157 P CB 1.410 33.064 31.700 -0.077 0.000 1.352 158 V N -0.437 119.348 119.914 -0.215 0.000 2.711 158 V HA 0.355 4.475 4.120 -0.000 0.000 0.304 158 V C -0.542 175.442 176.094 -0.184 0.000 1.097 158 V CA -0.384 61.722 62.300 -0.323 0.000 0.906 158 V CB 2.011 33.381 31.823 -0.756 0.000 1.015 158 V HN 0.637 nan 8.190 nan 0.000 0.427 159 T N 3.010 117.484 114.554 -0.134 0.000 2.794 159 T HA 0.696 5.046 4.350 -0.000 0.000 0.280 159 T C -0.591 174.045 174.700 -0.106 0.000 0.987 159 T CA -0.656 61.391 62.100 -0.088 0.000 0.993 159 T CB 1.890 70.722 68.868 -0.059 0.000 0.939 159 T HN 0.573 nan 8.240 nan 0.000 0.449 160 V N 2.894 122.756 119.914 -0.087 0.000 2.638 160 V HA 0.812 4.931 4.120 -0.000 0.000 0.306 160 V C -0.520 175.518 176.094 -0.094 0.000 1.052 160 V CA -0.375 61.847 62.300 -0.129 0.000 0.885 160 V CB 1.828 33.566 31.823 -0.143 0.000 0.999 160 V HN 1.209 nan 8.190 nan 0.000 0.424 161 S N 4.978 120.587 115.700 -0.152 0.000 2.671 161 S HA 0.823 5.293 4.470 -0.000 0.000 0.299 161 S C -1.532 172.956 174.600 -0.187 0.000 1.116 161 S CA -0.774 57.397 58.200 -0.049 0.000 0.912 161 S CB 1.804 64.998 63.200 -0.010 0.000 1.130 161 S HN 0.742 nan 8.310 nan 0.000 0.501 162 W N 0.663 121.966 121.300 0.005 0.000 2.587 162 W HA 0.540 5.199 4.660 -0.001 0.000 0.324 162 W C -0.240 176.296 176.519 0.028 0.000 1.040 162 W CA -0.237 57.127 57.345 0.031 0.000 1.222 162 W CB 0.666 30.158 29.460 0.053 0.000 1.381 162 W HN 0.860 nan 8.180 nan 0.000 0.483 163 N N 1.705 120.524 118.700 0.199 0.000 2.725 163 N HA -0.247 4.493 4.740 -0.000 0.000 0.251 163 N C 0.297 175.845 175.510 0.062 0.000 1.031 163 N CA 1.535 54.654 53.050 0.114 0.000 0.720 163 N CB -1.642 36.925 38.487 0.133 0.000 0.930 163 N HN 0.505 nan 8.380 nan 0.000 0.543 164 S N -2.937 112.780 115.700 0.028 0.000 3.402 164 S HA -0.165 4.304 4.470 -0.000 0.000 0.329 164 S C 1.388 176.001 174.600 0.022 0.000 1.194 164 S CA 1.894 60.099 58.200 0.009 0.000 0.951 164 S CB -1.515 61.685 63.200 -0.001 0.000 0.975 164 S HN 1.703 nan 8.310 nan 0.000 0.574 165 G N -0.918 107.912 108.800 0.050 0.000 2.179 165 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.220 165 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.220 165 G C 0.706 175.634 174.900 0.047 0.000 0.990 165 G CA 0.812 45.941 45.100 0.047 0.000 0.646 165 G HN 1.528 nan 8.290 nan 0.000 0.517 166 A N -0.824 122.029 122.820 0.055 0.000 1.975 166 A HA 0.628 4.947 4.320 -0.000 0.000 0.215 166 A C 1.139 178.756 177.584 0.055 0.000 1.170 166 A CA 1.413 53.476 52.037 0.043 0.000 0.656 166 A CB 0.072 19.092 19.000 0.033 0.000 0.821 166 A HN 1.080 nan 8.150 nan 0.000 0.449 167 L N 1.445 122.725 121.223 0.095 0.000 2.259 167 L HA 0.380 4.719 4.340 -0.000 0.000 0.288 167 L C 0.982 177.893 176.870 0.068 0.000 1.051 167 L CA 0.735 55.632 54.840 0.095 0.000 0.824 167 L CB 1.198 43.362 42.059 0.174 0.000 1.206 167 L HN 0.355 nan 8.230 nan 0.000 0.429 168 T N -1.546 113.016 114.554 0.015 0.000 3.028 168 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 168 T C 0.831 175.491 174.700 -0.067 0.000 0.979 168 T CA -0.088 62.006 62.100 -0.010 0.000 1.004 168 T CB 0.022 68.887 68.868 -0.004 0.000 1.120 168 T HN 0.390 nan 8.240 nan 0.000 0.482 169 S N 0.986 116.644 115.700 -0.070 0.000 2.564 169 S HA 0.491 4.960 4.470 -0.000 0.000 0.278 169 S C 1.443 175.943 174.600 -0.166 0.000 1.333 169 S CA 0.379 58.517 58.200 -0.104 0.000 1.048 169 S CB 0.499 63.658 63.200 -0.070 0.000 0.900 169 S HN 1.024 nan 8.310 nan 0.000 0.505 170 G N 1.374 110.036 108.800 -0.230 0.000 2.148 170 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 170 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 170 G C -0.007 174.620 174.900 -0.455 0.000 0.981 170 G CA 0.069 44.984 45.100 -0.310 0.000 0.670 170 G HN 0.690 nan 8.290 nan 0.000 0.528 171 V N 2.040 121.685 119.914 -0.449 0.000 2.439 171 V HA 0.609 4.729 4.120 -0.000 0.000 0.282 171 V C -0.030 175.760 176.094 -0.507 0.000 1.039 171 V CA -0.799 61.249 62.300 -0.419 0.000 0.913 171 V CB 1.544 33.240 31.823 -0.212 0.000 0.983 171 V HN 0.340 nan 8.190 nan 0.000 0.460 172 H N 2.208 121.137 119.070 -0.235 0.000 2.823 172 H HA 0.439 4.995 4.556 -0.000 0.000 0.332 172 H C -0.560 174.490 175.328 -0.465 0.000 0.980 172 H CA -0.486 55.327 56.048 -0.391 0.000 1.286 172 H CB 2.017 31.452 29.762 -0.544 0.000 1.541 172 H HN 0.573 nan 8.280 nan 0.000 0.521 173 T N 5.162 119.581 114.554 -0.225 0.000 2.842 173 T HA 0.306 4.655 4.350 -0.000 0.000 0.308 173 T C 0.347 174.954 174.700 -0.154 0.000 1.041 173 T CA -0.587 61.443 62.100 -0.116 0.000 0.964 173 T CB -0.073 68.807 68.868 0.019 0.000 0.972 173 T HN 0.177 nan 8.240 nan 0.000 0.460 174 F N 4.613 124.632 119.950 0.114 0.000 2.471 174 F HA 0.320 4.846 4.527 -0.000 0.000 0.353 174 F C -1.187 174.664 175.800 0.084 0.000 1.113 174 F CA -2.073 55.978 58.000 0.084 0.000 1.262 174 F CB 0.112 39.156 39.000 0.074 0.000 1.146 174 F HN 0.323 nan 8.300 nan 0.000 0.578 175 P HA 0.100 nan 4.420 nan 0.000 0.269 175 P C -0.909 176.509 177.300 0.196 0.000 1.217 175 P CA -0.394 62.813 63.100 0.177 0.000 0.783 175 P CB 0.545 32.328 31.700 0.139 0.000 0.898 176 A N 1.633 124.562 122.820 0.181 0.000 2.388 176 A HA 0.458 4.777 4.320 -0.000 0.000 0.257 176 A C -0.083 177.628 177.584 0.211 0.000 1.095 176 A CA -0.355 51.815 52.037 0.220 0.000 0.791 176 A CB 0.077 19.221 19.000 0.239 0.000 1.029 176 A HN 0.346 nan 8.150 nan 0.000 0.489 177 V N 3.009 123.024 119.914 0.167 0.000 2.628 177 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 177 V C 0.109 176.205 176.094 0.003 0.000 1.045 177 V CA -0.656 61.698 62.300 0.089 0.000 0.905 177 V CB 1.595 33.442 31.823 0.041 0.000 0.997 177 V HN 0.836 nan 8.190 nan 0.000 0.436 178 L N 3.696 124.864 121.223 -0.092 0.000 2.331 178 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 178 L C 0.314 177.081 176.870 -0.173 0.000 1.106 178 L CA 0.003 54.669 54.840 -0.291 0.000 0.824 178 L CB 1.143 43.017 42.059 -0.309 0.000 1.142 178 L HN 0.765 nan 8.230 nan 0.000 0.443 179 Q N 0.946 120.636 119.800 -0.183 0.000 2.212 179 Q HA 0.130 4.470 4.340 -0.000 0.000 0.238 179 Q C 1.141 177.077 176.000 -0.108 0.000 0.955 179 Q CA -0.127 55.610 55.803 -0.110 0.000 0.906 179 Q CB 1.650 30.338 28.738 -0.084 0.000 1.215 179 Q HN 0.804 nan 8.270 nan 0.000 0.478 180 S N -0.798 114.857 115.700 -0.074 0.000 2.469 180 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 180 S C 1.505 176.062 174.600 -0.073 0.000 0.998 180 S CA 1.289 59.449 58.200 -0.067 0.000 0.957 180 S CB -0.204 62.968 63.200 -0.047 0.000 0.764 180 S HN 0.614 nan 8.310 nan 0.000 0.514 181 S N 0.064 115.719 115.700 -0.075 0.000 2.593 181 S HA 0.489 4.959 4.470 -0.000 0.000 0.217 181 S C 1.624 176.157 174.600 -0.111 0.000 0.966 181 S CA 0.293 58.448 58.200 -0.076 0.000 0.914 181 S CB -0.386 62.783 63.200 -0.052 0.000 0.776 181 S HN 1.307 nan 8.310 nan 0.000 0.523 182 G N 0.647 109.361 108.800 -0.143 0.000 2.195 182 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 182 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 182 G C -0.128 174.645 174.900 -0.211 0.000 0.984 182 G CA 0.115 45.096 45.100 -0.200 0.000 0.633 182 G HN 0.514 nan 8.290 nan 0.000 0.525 183 L N 0.780 121.915 121.223 -0.147 0.000 2.289 183 L HA 0.634 4.974 4.340 -0.000 0.000 0.285 183 L C 0.715 177.477 176.870 -0.180 0.000 1.049 183 L CA -1.415 53.386 54.840 -0.064 0.000 0.804 183 L CB 0.735 42.788 42.059 -0.009 0.000 1.195 183 L HN 0.120 nan 8.230 nan 0.000 0.428 184 Y N 1.156 121.295 120.300 -0.267 0.000 2.330 184 Y HA 0.329 4.879 4.550 -0.000 0.000 0.341 184 Y C 0.821 176.339 175.900 -0.636 0.000 1.278 184 Y CA 0.493 58.293 58.100 -0.501 0.000 1.453 184 Y CB 1.150 39.164 38.460 -0.744 0.000 1.342 184 Y HN 0.533 nan 8.280 nan 0.000 0.590 185 S N 1.929 117.540 115.700 -0.148 0.000 2.550 185 S HA 0.797 5.267 4.470 -0.000 0.000 0.270 185 S C -1.709 173.009 174.600 0.196 0.000 1.145 185 S CA -0.783 57.446 58.200 0.048 0.000 0.852 185 S CB 0.938 64.171 63.200 0.055 0.000 1.119 185 S HN 0.699 nan 8.310 nan 0.000 0.465 186 L N 0.932 122.324 121.223 0.282 0.000 2.775 186 L HA 0.850 5.189 4.340 -0.000 0.000 0.263 186 L C -1.614 175.411 176.870 0.259 0.000 1.017 186 L CA -0.401 54.600 54.840 0.269 0.000 0.891 186 L CB 1.537 43.778 42.059 0.302 0.000 1.482 186 L HN 0.616 nan 8.230 nan 0.000 0.410 187 S N 0.678 116.568 115.700 0.317 0.000 2.569 187 S HA 0.746 5.215 4.470 -0.000 0.000 0.280 187 S C -1.355 173.511 174.600 0.443 0.000 1.111 187 S CA -0.463 57.950 58.200 0.356 0.000 0.887 187 S CB 2.016 65.410 63.200 0.323 0.000 1.095 187 S HN 0.673 nan 8.310 nan 0.000 0.476 188 S N 1.743 117.667 115.700 0.374 0.000 2.594 188 S HA 0.740 5.209 4.470 -0.000 0.000 0.296 188 S C -0.764 174.068 174.600 0.387 0.000 1.124 188 S CA -0.558 57.853 58.200 0.352 0.000 1.011 188 S CB 0.647 64.094 63.200 0.412 0.000 1.016 188 S HN 0.715 nan 8.310 nan 0.000 0.485 189 V N 2.416 122.435 119.914 0.174 0.000 3.046 189 V HA 1.009 5.129 4.120 -0.000 0.000 0.316 189 V C -0.862 175.044 176.094 -0.314 0.000 1.104 189 V CA -0.751 61.554 62.300 0.008 0.000 1.006 189 V CB 1.621 33.524 31.823 0.133 0.000 1.058 189 V HN 0.640 nan 8.190 nan 0.000 0.440 190 V N -0.032 119.604 119.914 -0.464 0.000 3.012 190 V HA 0.755 4.874 4.120 -0.000 0.000 0.307 190 V C -0.156 175.704 176.094 -0.390 0.000 1.166 190 V CA -0.190 61.770 62.300 -0.566 0.000 0.974 190 V CB 1.855 33.106 31.823 -0.955 0.000 1.040 190 V HN 1.179 nan 8.190 nan 0.000 0.428 191 T N 0.678 115.051 114.554 -0.301 0.000 2.823 191 T HA 0.904 5.254 4.350 -0.000 0.000 0.279 191 T C -0.438 174.136 174.700 -0.210 0.000 0.998 191 T CA -0.738 61.237 62.100 -0.208 0.000 0.994 191 T CB 1.588 70.383 68.868 -0.122 0.000 0.960 191 T HN 1.457 nan 8.240 nan 0.000 0.448 192 V N -0.889 118.915 119.914 -0.184 0.000 3.178 192 V HA 0.795 4.915 4.120 -0.000 0.000 0.302 192 V C -2.984 173.071 176.094 -0.066 0.000 1.262 192 V CA -2.569 59.656 62.300 -0.125 0.000 1.030 192 V CB 1.910 33.621 31.823 -0.186 0.000 1.074 192 V HN 0.769 nan 8.190 nan 0.000 0.438 193 P HA 0.273 nan 4.420 nan 0.000 0.277 193 P C 0.664 177.973 177.300 0.014 0.000 1.271 193 P CA -0.041 63.057 63.100 -0.002 0.000 0.795 193 P CB 1.671 33.376 31.700 0.008 0.000 1.101 194 S N 0.012 115.720 115.700 0.013 0.000 2.406 194 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 194 S C 1.989 176.610 174.600 0.035 0.000 1.020 194 S CA 1.617 59.830 58.200 0.022 0.000 0.965 194 S CB -0.936 62.273 63.200 0.014 0.000 0.798 194 S HN 0.654 nan 8.310 nan 0.000 0.488 195 S N 1.697 117.415 115.700 0.030 0.000 2.365 195 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 195 S C 2.009 176.637 174.600 0.046 0.000 1.039 195 S CA 1.754 59.973 58.200 0.031 0.000 1.033 195 S CB -1.031 62.182 63.200 0.023 0.000 0.887 195 S HN 0.680 nan 8.310 nan 0.000 0.447 196 S N 0.747 116.488 115.700 0.069 0.000 2.489 196 S HA 0.208 4.678 4.470 -0.000 0.000 0.228 196 S C 0.535 175.232 174.600 0.161 0.000 0.995 196 S CA -0.211 58.052 58.200 0.106 0.000 0.934 196 S CB -0.660 62.638 63.200 0.163 0.000 0.771 196 S HN 0.368 nan 8.310 nan 0.000 0.522 197 L N 2.538 123.844 121.223 0.138 0.000 2.363 197 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 197 L C 1.088 178.016 176.870 0.096 0.000 1.106 197 L CA 1.121 56.048 54.840 0.145 0.000 0.859 197 L CB 0.030 42.137 42.059 0.080 0.000 1.223 197 L HN 0.460 nan 8.230 nan 0.000 0.446 198 G N 2.218 111.078 108.800 0.099 0.000 2.278 198 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.210 198 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.210 198 G C 0.773 175.697 174.900 0.040 0.000 1.000 198 G CA 0.223 45.360 45.100 0.062 0.000 0.635 198 G HN 0.483 nan 8.290 nan 0.000 0.495 199 T N -0.505 114.071 114.554 0.037 0.000 3.043 199 T HA 0.481 4.831 4.350 -0.000 0.000 0.272 199 T C 0.160 174.849 174.700 -0.018 0.000 0.990 199 T CA 0.973 63.079 62.100 0.011 0.000 0.897 199 T CB 0.842 69.717 68.868 0.013 0.000 1.111 199 T HN 0.646 nan 8.240 nan 0.000 0.529 200 Q N 2.207 121.988 119.800 -0.032 0.000 2.268 200 Q HA 0.450 4.790 4.340 -0.000 0.000 0.266 200 Q C -0.850 174.991 176.000 -0.264 0.000 1.006 200 Q CA -0.572 55.131 55.803 -0.166 0.000 0.824 200 Q CB 1.387 29.998 28.738 -0.212 0.000 1.306 200 Q HN 0.224 nan 8.270 nan 0.000 0.424 201 T N 0.824 115.205 114.554 -0.288 0.000 2.907 201 T HA 0.663 5.013 4.350 -0.000 0.000 0.284 201 T C -0.716 173.758 174.700 -0.376 0.000 1.004 201 T CA -0.299 61.686 62.100 -0.192 0.000 1.063 201 T CB 0.577 69.410 68.868 -0.057 0.000 0.992 201 T HN 0.444 nan 8.240 nan 0.000 0.483 202 Y N 0.900 121.280 120.300 0.134 0.000 2.376 202 Y HA 0.687 5.237 4.550 -0.000 0.000 0.340 202 Y C -0.105 175.944 175.900 0.249 0.000 0.965 202 Y CA -1.277 56.969 58.100 0.243 0.000 1.078 202 Y CB 1.659 40.301 38.460 0.304 0.000 1.193 202 Y HN 0.601 nan 8.280 nan 0.000 0.452 203 I N 3.301 124.070 120.570 0.331 0.000 2.545 203 I HA 0.453 4.622 4.170 -0.000 0.000 0.292 203 I C -0.884 175.053 176.117 -0.299 0.000 1.040 203 I CA -0.756 60.567 61.300 0.039 0.000 1.068 203 I CB 1.588 39.584 38.000 -0.008 0.000 1.251 203 I HN 0.738 nan 8.210 nan 0.000 0.424 204 c N 3.370 121.574 118.600 -0.659 0.000 2.329 204 c HA 0.593 5.163 4.570 -0.000 0.000 0.329 204 c C -0.486 173.284 174.090 -0.533 0.000 1.275 204 c CA -0.819 54.850 56.329 -1.100 0.000 1.726 204 c CB 0.344 42.022 42.510 -1.388 0.000 2.291 204 c HN 0.680 nan 8.230 nan 0.000 0.514 205 N N 3.166 121.606 118.700 -0.434 0.000 2.527 205 N HA 0.392 5.132 4.740 -0.000 0.000 0.236 205 N C -0.096 175.283 175.510 -0.219 0.000 0.999 205 N CA -0.110 52.791 53.050 -0.247 0.000 0.935 205 N CB 1.807 40.196 38.487 -0.163 0.000 1.132 205 N HN 0.881 nan 8.380 nan 0.000 0.511 206 V N 0.235 120.029 119.914 -0.200 0.000 2.716 206 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 206 V C 0.028 176.043 176.094 -0.132 0.000 1.053 206 V CA -0.771 61.423 62.300 -0.177 0.000 0.984 206 V CB 1.804 33.511 31.823 -0.194 0.000 1.021 206 V HN 0.678 nan 8.190 nan 0.000 0.467 207 N N 1.354 119.981 118.700 -0.121 0.000 2.571 207 N HA 0.288 5.028 4.740 -0.000 0.000 0.286 207 N C -1.556 173.932 175.510 -0.038 0.000 1.138 207 N CA -0.518 52.489 53.050 -0.072 0.000 0.859 207 N CB 1.171 39.622 38.487 -0.061 0.000 1.414 207 N HN 1.106 nan 8.380 nan 0.000 0.529 208 H N 4.084 123.065 119.070 -0.149 0.000 2.724 208 H HA 0.213 4.768 4.556 -0.001 0.000 0.278 208 H C 0.669 175.945 175.328 -0.088 0.000 1.159 208 H CA -0.440 55.518 56.048 -0.150 0.000 1.254 208 H CB 0.854 30.521 29.762 -0.158 0.000 1.412 208 H HN 0.540 nan 8.280 nan 0.000 0.488 209 K N 3.720 124.128 120.400 0.013 0.000 2.026 209 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 209 K C -0.912 175.603 176.600 -0.140 0.000 1.048 209 K CA 1.029 57.279 56.287 -0.060 0.000 0.929 209 K CB -0.696 31.787 32.500 -0.028 0.000 0.713 209 K HN 0.572 nan 8.250 nan 0.000 0.439 210 P HA -0.051 nan 4.420 nan 0.000 0.244 210 P C 0.244 177.364 177.300 -0.300 0.000 1.211 210 P CA 1.204 64.178 63.100 -0.210 0.000 0.760 210 P CB 0.195 31.806 31.700 -0.147 0.000 0.961 211 S N -2.762 112.678 115.700 -0.433 0.000 2.787 211 S HA 0.101 4.571 4.470 -0.000 0.000 0.255 211 S C 0.539 175.039 174.600 -0.166 0.000 1.051 211 S CA -0.400 57.614 58.200 -0.311 0.000 1.124 211 S CB -0.722 62.215 63.200 -0.438 0.000 1.104 211 S HN -0.075 nan 8.310 nan 0.000 0.623 212 N N 1.909 120.521 118.700 -0.148 0.000 2.641 212 N HA -0.106 4.634 4.740 -0.000 0.000 0.267 212 N C -1.305 174.173 175.510 -0.054 0.000 1.087 212 N CA 1.460 54.463 53.050 -0.079 0.000 0.731 212 N CB -1.393 37.060 38.487 -0.057 0.000 0.886 212 N HN 0.631 nan 8.380 nan 0.000 0.547 213 T N 1.088 115.617 114.554 -0.041 0.000 2.965 213 T HA 0.302 4.652 4.350 -0.000 0.000 0.306 213 T C 0.197 174.881 174.700 -0.027 0.000 0.991 213 T CA -0.591 61.497 62.100 -0.019 0.000 1.001 213 T CB 1.949 70.826 68.868 0.015 0.000 0.984 213 T HN 0.085 nan 8.240 nan 0.000 0.446 214 K N 3.055 123.432 120.400 -0.039 0.000 2.464 214 K HA 0.601 4.920 4.320 -0.000 0.000 0.252 214 K C -0.930 175.634 176.600 -0.060 0.000 1.000 214 K CA -0.470 55.786 56.287 -0.052 0.000 0.951 214 K CB 0.958 33.430 32.500 -0.046 0.000 1.183 214 K HN 0.369 nan 8.250 nan 0.000 0.445 215 V N 2.440 122.307 119.914 -0.079 0.000 2.581 215 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 215 V C -0.593 175.436 176.094 -0.108 0.000 1.041 215 V CA -0.937 61.311 62.300 -0.086 0.000 0.907 215 V CB 1.950 33.714 31.823 -0.098 0.000 0.994 215 V HN 0.620 nan 8.190 nan 0.000 0.442 216 D N 2.468 122.812 120.400 -0.094 0.000 2.498 216 D HA 0.686 5.325 4.640 -0.000 0.000 0.247 216 D C -0.621 175.623 176.300 -0.093 0.000 1.070 216 D CA -0.552 53.383 54.000 -0.108 0.000 0.842 216 D CB 2.130 42.881 40.800 -0.082 0.000 1.361 216 D HN 0.405 nan 8.370 nan 0.000 0.484 217 K N 0.951 121.283 120.400 -0.114 0.000 2.471 217 K HA 0.346 4.666 4.320 -0.000 0.000 0.252 217 K C -0.948 175.635 176.600 -0.028 0.000 0.938 217 K CA -0.724 55.524 56.287 -0.066 0.000 0.796 217 K CB 1.583 34.040 32.500 -0.072 0.000 1.161 217 K HN 0.128 nan 8.250 nan 0.000 0.425 218 K N 2.755 123.169 120.400 0.022 0.000 2.174 218 K HA 0.326 4.646 4.320 -0.000 0.000 0.275 218 K C -0.736 175.936 176.600 0.120 0.000 1.015 218 K CA -0.635 55.695 56.287 0.071 0.000 0.933 218 K CB 1.095 33.630 32.500 0.058 0.000 1.025 218 K HN 0.359 nan 8.250 nan 0.000 0.463 219 V N 4.152 124.186 119.914 0.199 0.000 2.530 219 V HA 0.052 4.172 4.120 -0.000 0.000 0.282 219 V C -0.447 175.749 176.094 0.169 0.000 1.048 219 V CA -0.272 62.162 62.300 0.223 0.000 0.997 219 V CB 1.153 33.175 31.823 0.330 0.000 0.987 219 V HN 0.768 nan 8.190 nan 0.000 0.477 220 E N 6.005 126.284 120.200 0.132 0.000 2.073 220 E HA 0.505 4.854 4.350 -0.000 0.000 0.269 220 E C -2.635 174.018 176.600 0.089 0.000 0.917 220 E CA -1.702 54.759 56.400 0.102 0.000 0.757 220 E CB 0.846 30.596 29.700 0.083 0.000 1.111 220 E HN 0.477 nan 8.360 nan 0.000 0.410 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.141 63.100 0.068 0.000 0.800 221 P CB 0.000 31.745 31.700 0.076 0.000 0.726