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 6pfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRIGVLTSG GDSPGMNAAI RSVVRKAIYH GVEVYGVYHG YAGLIAGNIK DATA SEQUENCE KLEVGDVGDI IHRGGTILYT ARCPEFKTEE GQKKGIEQLK KHGIEGLVVI DATA SEQUENCE GGDGSYQGAK KLTEHGFPCV GVPGTIDNDI PGTDFTIGFD TALNTVIDAI DATA SEQUENCE DKIRDTATSH ERTYVIEVMG RHAGDIALWS GLAGGAETIL IPEADYDMND DATA SEQUENCE VIARLKRGHE RGKKHSIIIV AEGVGSGVDF GRQIQEATGF ETRVTVLGHV DATA SEQUENCE QRGGSPTAFD RVLASRLGAR AVELLLEGKG GRCVGIQNNQ LVDHDIAEAL DATA SEQUENCE AXNKHTIDQR MYALSKELSI 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 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 2.577 122.992 120.400 0.026 0.000 2.067 2 K HA 0.315 4.634 4.320 -0.001 0.000 0.203 2 K C 0.575 177.216 176.600 0.068 0.000 1.048 2 K CA 1.148 57.461 56.287 0.043 0.000 0.954 2 K CB 0.278 32.799 32.500 0.035 0.000 0.737 2 K HN 0.686 nan 8.250 nan 0.000 0.444 3 R N -0.300 120.240 120.500 0.067 0.000 2.575 3 R HA 0.591 4.930 4.340 -0.001 0.000 0.293 3 R C -0.850 175.508 176.300 0.098 0.000 0.983 3 R CA -0.595 55.565 56.100 0.101 0.000 0.887 3 R CB 1.781 32.109 30.300 0.046 0.000 1.184 3 R HN 0.539 nan 8.270 nan 0.000 0.445 4 I N -1.675 118.976 120.570 0.136 0.000 3.067 4 I HA 0.862 5.032 4.170 -0.001 0.000 0.312 4 I C 0.006 176.213 176.117 0.150 0.000 1.073 4 I CA -1.035 60.339 61.300 0.123 0.000 1.016 4 I CB 2.360 40.418 38.000 0.098 0.000 1.227 4 I HN 0.551 nan 8.210 nan 0.000 0.456 5 G N 0.966 109.838 108.800 0.120 0.000 2.600 5 G HA2 0.678 4.637 3.960 -0.001 0.000 0.303 5 G HA3 0.678 4.637 3.960 -0.001 0.000 0.303 5 G C -1.685 173.240 174.900 0.041 0.000 1.253 5 G CA -0.898 44.262 45.100 0.100 0.000 0.974 5 G HN 0.695 nan 8.290 nan 0.000 0.483 6 V N 0.762 120.669 119.914 -0.012 0.000 2.932 6 V HA 0.841 4.961 4.120 -0.001 0.000 0.307 6 V C -1.298 174.715 176.094 -0.135 0.000 1.147 6 V CA -0.739 61.524 62.300 -0.061 0.000 0.951 6 V CB 1.742 33.528 31.823 -0.062 0.000 1.031 6 V HN 0.987 nan 8.190 nan 0.000 0.426 7 L N 5.032 126.161 121.223 -0.157 0.000 2.465 7 L HA 0.944 5.283 4.340 -0.001 0.000 0.257 7 L C -0.868 175.868 176.870 -0.223 0.000 0.988 7 L CA -0.151 54.549 54.840 -0.233 0.000 0.827 7 L CB 2.766 44.658 42.059 -0.278 0.000 1.397 7 L HN 0.833 nan 8.230 nan 0.000 0.410 8 T N -0.028 114.380 114.554 -0.244 0.000 2.863 8 T HA 0.746 5.095 4.350 -0.001 0.000 0.285 8 T C -0.541 174.034 174.700 -0.208 0.000 1.009 8 T CA -0.628 61.357 62.100 -0.192 0.000 0.989 8 T CB 1.652 70.424 68.868 -0.160 0.000 1.004 8 T HN 0.731 nan 8.240 nan 0.000 0.455 9 S N 1.061 116.663 115.700 -0.164 0.000 2.570 9 S HA 0.812 5.281 4.470 -0.001 0.000 0.270 9 S C 0.070 174.640 174.600 -0.050 0.000 1.149 9 S CA 0.542 58.658 58.200 -0.140 0.000 0.837 9 S CB 1.004 64.041 63.200 -0.271 0.000 1.124 9 S HN 2.409 nan 8.310 nan 0.000 0.465 10 G N 1.132 109.928 108.800 -0.008 0.000 2.728 10 G HA2 0.263 4.222 3.960 -0.001 0.000 0.294 10 G HA3 0.263 4.222 3.960 -0.001 0.000 0.294 10 G C 0.320 175.222 174.900 0.004 0.000 1.342 10 G CA -0.129 44.975 45.100 0.008 0.000 0.866 10 G HN 1.716 nan 8.290 nan 0.000 0.534 11 G N 0.363 109.163 108.800 0.001 0.000 2.265 11 G HA2 0.483 4.443 3.960 -0.001 0.000 0.240 11 G HA3 0.483 4.443 3.960 -0.001 0.000 0.240 11 G C 0.373 175.262 174.900 -0.019 0.000 1.270 11 G CA 0.934 46.031 45.100 -0.004 0.000 0.901 11 G HN 1.249 nan 8.290 nan 0.000 0.507 12 D N 0.346 120.741 120.400 -0.009 0.000 2.382 12 D HA 0.430 5.070 4.640 -0.001 0.000 0.240 12 D C 0.404 176.682 176.300 -0.037 0.000 1.146 12 D CA -0.093 53.895 54.000 -0.020 0.000 0.897 12 D CB 1.111 41.908 40.800 -0.006 0.000 1.197 12 D HN 0.528 nan 8.370 nan 0.000 0.432 13 S N -1.334 114.343 115.700 -0.037 0.000 2.550 13 S HA 0.602 5.072 4.470 -0.001 0.000 0.270 13 S C -3.165 171.414 174.600 -0.035 0.000 1.145 13 S CA -1.664 56.513 58.200 -0.039 0.000 0.852 13 S CB 1.642 64.823 63.200 -0.032 0.000 1.119 13 S HN 0.237 nan 8.310 nan 0.000 0.465 14 P HA 0.400 nan 4.420 nan 0.000 0.265 14 P C 0.975 178.261 177.300 -0.024 0.000 1.222 14 P CA 1.005 64.084 63.100 -0.035 0.000 0.767 14 P CB 0.265 31.940 31.700 -0.042 0.000 0.801 15 G N 2.815 111.600 108.800 -0.025 0.000 2.318 15 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.172 15 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.172 15 G C 1.017 175.904 174.900 -0.021 0.000 1.002 15 G CA 0.082 45.174 45.100 -0.014 0.000 0.697 15 G HN 0.390 nan 8.290 nan 0.000 0.483 16 M N 0.572 120.151 119.600 -0.034 0.000 2.108 16 M HA -0.065 4.414 4.480 -0.001 0.000 0.261 16 M C 2.385 178.650 176.300 -0.059 0.000 1.066 16 M CA 1.788 57.059 55.300 -0.048 0.000 1.107 16 M CB -0.419 32.144 32.600 -0.062 0.000 1.356 16 M HN 0.245 nan 8.290 nan 0.000 0.406 17 N N 0.677 119.340 118.700 -0.061 0.000 2.188 17 N HA -0.075 4.665 4.740 -0.001 0.000 0.184 17 N C 1.732 177.220 175.510 -0.036 0.000 1.018 17 N CA 1.618 54.631 53.050 -0.062 0.000 0.858 17 N CB -0.374 38.074 38.487 -0.065 0.000 0.989 17 N HN 0.332 nan 8.380 nan 0.000 0.426 18 A N 1.145 123.954 122.820 -0.019 0.000 1.908 18 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 18 A C 2.394 179.970 177.584 -0.014 0.000 1.181 18 A CA 2.016 54.049 52.037 -0.007 0.000 0.627 18 A CB -0.838 18.164 19.000 0.004 0.000 0.818 18 A HN 0.320 nan 8.150 nan 0.000 0.445 19 A N -0.102 122.707 122.820 -0.017 0.000 1.902 19 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 19 A C 2.126 179.693 177.584 -0.028 0.000 1.181 19 A CA 1.572 53.599 52.037 -0.017 0.000 0.623 19 A CB -0.637 18.355 19.000 -0.013 0.000 0.818 19 A HN 0.503 nan 8.150 nan 0.000 0.443 20 I N -0.844 119.697 120.570 -0.048 0.000 2.179 20 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 20 I C 2.706 178.796 176.117 -0.045 0.000 1.088 20 I CA 1.803 63.065 61.300 -0.063 0.000 1.357 20 I CB -0.343 37.596 38.000 -0.101 0.000 1.051 20 I HN 0.400 nan 8.210 nan 0.000 0.409 21 R N 1.125 121.604 120.500 -0.036 0.000 2.083 21 R HA -0.219 4.121 4.340 -0.001 0.000 0.237 21 R C 2.498 178.789 176.300 -0.016 0.000 1.137 21 R CA 2.330 58.416 56.100 -0.023 0.000 0.951 21 R CB -0.297 29.994 30.300 -0.016 0.000 0.851 21 R HN 0.493 nan 8.270 nan 0.000 0.434 22 S N -0.246 115.446 115.700 -0.014 0.000 2.387 22 S HA -0.066 4.404 4.470 -0.001 0.000 0.226 22 S C 2.114 176.715 174.600 0.002 0.000 1.026 22 S CA 1.109 59.303 58.200 -0.010 0.000 0.972 22 S CB -0.501 62.692 63.200 -0.012 0.000 0.814 22 S HN 0.168 nan 8.310 nan 0.000 0.477 23 V N 2.117 122.032 119.914 0.002 0.000 2.219 23 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 23 V C 2.705 178.812 176.094 0.023 0.000 1.053 23 V CA 2.085 64.393 62.300 0.014 0.000 1.009 23 V CB -1.059 30.765 31.823 0.001 0.000 0.636 23 V HN 0.474 nan 8.190 nan 0.000 0.445 24 V N -0.058 119.860 119.914 0.006 0.000 2.231 24 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 24 V C 2.691 178.802 176.094 0.027 0.000 1.054 24 V CA 2.214 64.520 62.300 0.010 0.000 1.015 24 V CB -0.838 30.978 31.823 -0.012 0.000 0.638 24 V HN 0.449 nan 8.190 nan 0.000 0.444 25 R N -0.014 120.498 120.500 0.019 0.000 2.096 25 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 25 R C 2.266 178.595 176.300 0.048 0.000 1.127 25 R CA 1.498 57.614 56.100 0.026 0.000 0.968 25 R CB -0.572 29.728 30.300 -0.001 0.000 0.861 25 R HN 0.416 nan 8.270 nan 0.000 0.440 26 K N 0.967 121.394 120.400 0.045 0.000 2.025 26 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 26 K C 1.943 178.660 176.600 0.195 0.000 1.049 26 K CA 1.554 57.896 56.287 0.091 0.000 0.933 26 K CB -0.402 32.151 32.500 0.089 0.000 0.714 26 K HN 0.098 nan 8.250 nan 0.000 0.438 27 A N 0.722 123.632 122.820 0.150 0.000 1.883 27 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 27 A C 2.269 179.938 177.584 0.141 0.000 1.186 27 A CA 1.966 54.098 52.037 0.158 0.000 0.624 27 A CB -0.790 18.274 19.000 0.107 0.000 0.822 27 A HN 0.353 nan 8.150 nan 0.000 0.444 28 I N -2.217 118.411 120.570 0.098 0.000 2.286 28 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 28 I C 2.396 178.547 176.117 0.058 0.000 1.115 28 I CA 1.483 62.824 61.300 0.068 0.000 1.392 28 I CB -0.410 37.617 38.000 0.045 0.000 1.065 28 I HN 0.507 nan 8.210 nan 0.000 0.418 29 Y N 1.451 121.698 120.300 -0.088 0.000 2.151 29 Y HA -0.311 4.238 4.550 -0.001 0.000 0.284 29 Y C 2.382 178.132 175.900 -0.250 0.000 1.166 29 Y CA 1.845 59.825 58.100 -0.201 0.000 1.163 29 Y CB -0.275 37.995 38.460 -0.317 0.000 0.974 29 Y HN 0.253 nan 8.280 nan 0.000 0.511 30 H N -0.742 118.349 119.070 0.034 0.000 2.536 30 H HA 0.241 4.796 4.556 -0.001 0.000 0.276 30 H C 1.791 177.105 175.328 -0.022 0.000 1.019 30 H CA 0.595 56.637 56.048 -0.010 0.000 1.159 30 H CB -0.276 29.531 29.762 0.075 0.000 1.373 30 H HN 0.526 nan 8.280 nan 0.000 0.584 31 G N 0.954 109.783 108.800 0.048 0.000 2.143 31 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.248 31 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.248 31 G C 0.259 175.196 174.900 0.060 0.000 0.991 31 G CA 0.412 45.531 45.100 0.032 0.000 0.689 31 G HN 0.249 nan 8.290 nan 0.000 0.522 32 V N 0.322 120.290 119.914 0.089 0.000 2.743 32 V HA 0.464 4.583 4.120 -0.001 0.000 0.301 32 V C 0.698 176.849 176.094 0.095 0.000 1.057 32 V CA -0.671 61.684 62.300 0.092 0.000 1.006 32 V CB 1.670 33.556 31.823 0.104 0.000 1.024 32 V HN 0.393 nan 8.190 nan 0.000 0.473 33 E N 1.633 121.904 120.200 0.118 0.000 2.301 33 E HA 0.530 4.879 4.350 -0.001 0.000 0.275 33 E C -1.293 175.419 176.600 0.187 0.000 1.030 33 E CA -0.504 55.986 56.400 0.149 0.000 0.852 33 E CB 1.914 31.754 29.700 0.233 0.000 1.060 33 E HN 0.473 nan 8.360 nan 0.000 0.401 34 V N 2.877 122.868 119.914 0.130 0.000 2.444 34 V HA 0.261 4.381 4.120 -0.001 0.000 0.294 34 V C -1.150 174.971 176.094 0.046 0.000 1.022 34 V CA -0.984 61.389 62.300 0.122 0.000 0.850 34 V CB 0.431 32.282 31.823 0.046 0.000 0.992 34 V HN 0.559 nan 8.190 nan 0.000 0.426 35 Y N 2.213 122.520 120.300 0.013 0.000 2.328 35 Y HA 0.690 5.240 4.550 -0.001 0.000 0.337 35 Y C 0.947 176.822 175.900 -0.041 0.000 1.008 35 Y CA -0.259 57.843 58.100 0.003 0.000 1.129 35 Y CB 2.008 40.472 38.460 0.008 0.000 1.185 35 Y HN 0.790 nan 8.280 nan 0.000 0.476 36 G N 2.382 111.176 108.800 -0.009 0.000 2.372 36 G HA2 0.480 4.439 3.960 -0.001 0.000 0.283 36 G HA3 0.480 4.439 3.960 -0.001 0.000 0.283 36 G C -1.241 173.577 174.900 -0.137 0.000 1.177 36 G CA -0.474 44.529 45.100 -0.161 0.000 0.842 36 G HN 0.449 nan 8.290 nan 0.000 0.503 37 V N 3.161 122.945 119.914 -0.216 0.000 2.347 37 V HA 0.254 4.373 4.120 -0.001 0.000 0.280 37 V C -0.769 175.189 176.094 -0.227 0.000 1.021 37 V CA -0.782 61.449 62.300 -0.115 0.000 0.847 37 V CB 0.345 32.103 31.823 -0.108 0.000 0.990 37 V HN 0.607 nan 8.190 nan 0.000 0.444 38 Y N 3.522 123.803 120.300 -0.032 0.000 2.301 38 Y HA 0.419 4.969 4.550 -0.001 0.000 0.325 38 Y C 1.289 177.218 175.900 0.048 0.000 1.203 38 Y CA -0.135 57.945 58.100 -0.034 0.000 1.255 38 Y CB 0.438 38.934 38.460 0.060 0.000 1.232 38 Y HN 0.725 nan 8.280 nan 0.000 0.501 39 H N 0.842 120.018 119.070 0.176 0.000 2.886 39 H HA -0.202 4.353 4.556 -0.001 0.000 0.294 39 H C 1.184 176.505 175.328 -0.011 0.000 1.246 39 H CA 0.610 56.727 56.048 0.115 0.000 1.142 39 H CB -1.318 28.520 29.762 0.126 0.000 1.358 39 H HN 1.075 nan 8.280 nan 0.000 0.406 40 G N -0.325 108.430 108.800 -0.074 0.000 2.622 40 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.307 40 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.307 40 G C 0.714 175.421 174.900 -0.323 0.000 1.226 40 G CA 0.988 45.933 45.100 -0.259 0.000 0.997 40 G HN 0.330 nan 8.290 nan 0.000 0.551 41 Y N 1.116 121.299 120.300 -0.196 0.000 2.337 41 Y HA 0.287 4.836 4.550 -0.001 0.000 0.293 41 Y C 3.274 179.051 175.900 -0.205 0.000 1.123 41 Y CA 1.930 59.790 58.100 -0.400 0.000 1.201 41 Y CB -1.041 36.999 38.460 -0.699 0.000 1.011 41 Y HN 0.681 nan 8.280 nan 0.000 0.545 42 A N 0.250 123.111 122.820 0.068 0.000 1.892 42 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 42 A C 2.571 180.203 177.584 0.080 0.000 1.188 42 A CA 2.048 54.135 52.037 0.084 0.000 0.631 42 A CB -1.435 17.616 19.000 0.084 0.000 0.822 42 A HN 0.459 nan 8.150 nan 0.000 0.447 43 G N -1.008 107.854 108.800 0.102 0.000 2.572 43 G HA2 0.084 4.043 3.960 -0.001 0.000 0.216 43 G HA3 0.084 4.043 3.960 -0.001 0.000 0.216 43 G C 1.375 176.319 174.900 0.074 0.000 1.133 43 G CA 0.905 46.078 45.100 0.122 0.000 0.791 43 G HN 0.474 nan 8.290 nan 0.000 0.538 44 L N 0.836 122.076 121.223 0.027 0.000 2.027 44 L HA 0.138 4.477 4.340 -0.001 0.000 0.206 44 L C 2.598 179.506 176.870 0.063 0.000 1.074 44 L CA 1.344 56.191 54.840 0.012 0.000 0.745 44 L CB -0.451 41.584 42.059 -0.040 0.000 0.898 44 L HN 0.215 nan 8.230 nan 0.000 0.433 45 I N 0.054 120.682 120.570 0.097 0.000 2.163 45 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 45 I C 2.545 178.716 176.117 0.089 0.000 1.085 45 I CA 1.417 62.789 61.300 0.121 0.000 1.347 45 I CB -0.773 37.312 38.000 0.142 0.000 1.044 45 I HN 0.393 nan 8.210 nan 0.000 0.408 46 A N 0.221 123.088 122.820 0.078 0.000 2.067 46 A HA 0.094 4.413 4.320 -0.001 0.000 0.219 46 A C 1.875 179.509 177.584 0.082 0.000 1.158 46 A CA 1.243 53.321 52.037 0.069 0.000 0.661 46 A CB -0.718 18.315 19.000 0.056 0.000 0.801 46 A HN 0.670 nan 8.150 nan 0.000 0.452 47 G N -0.947 107.908 108.800 0.090 0.000 2.165 47 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.226 47 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.226 47 G C -0.031 174.917 174.900 0.080 0.000 1.035 47 G CA 0.239 45.409 45.100 0.117 0.000 0.744 47 G HN 0.554 nan 8.290 nan 0.000 0.501 48 N N 0.251 118.998 118.700 0.080 0.000 3.331 48 N HA 0.515 5.255 4.740 -0.001 0.000 0.303 48 N C 0.240 175.852 175.510 0.170 0.000 1.326 48 N CA -0.186 52.937 53.050 0.121 0.000 1.207 48 N CB 0.050 38.650 38.487 0.188 0.000 1.477 48 N HN 0.460 nan 8.380 nan 0.000 0.541 49 I N -0.091 120.516 120.570 0.061 0.000 2.530 49 I HA 0.402 4.572 4.170 -0.001 0.000 0.297 49 I C -0.399 175.794 176.117 0.127 0.000 1.011 49 I CA -0.877 60.437 61.300 0.023 0.000 1.107 49 I CB 1.918 39.698 38.000 -0.367 0.000 1.285 49 I HN -0.094 nan 8.210 nan 0.000 0.436 50 K N 3.835 124.360 120.400 0.209 0.000 2.583 50 K HA 0.214 4.534 4.320 -0.001 0.000 0.260 50 K C -1.143 175.376 176.600 -0.134 0.000 0.931 50 K CA -0.946 55.405 56.287 0.106 0.000 0.849 50 K CB 1.996 34.565 32.500 0.116 0.000 1.347 50 K HN 0.545 nan 8.250 nan 0.000 0.425 51 K N 3.649 123.783 120.400 -0.443 0.000 2.489 51 K HA 0.336 4.655 4.320 -0.001 0.000 0.278 51 K C -0.246 176.173 176.600 -0.302 0.000 1.000 51 K CA 0.104 55.945 56.287 -0.743 0.000 1.012 51 K CB -0.409 31.705 32.500 -0.643 0.000 0.903 51 K HN 0.534 nan 8.250 nan 0.000 0.485 52 L N 4.098 125.173 121.223 -0.246 0.000 2.322 52 L HA 0.500 4.840 4.340 -0.001 0.000 0.281 52 L C 0.571 177.386 176.870 -0.091 0.000 1.014 52 L CA -0.705 54.066 54.840 -0.115 0.000 0.815 52 L CB 1.856 43.864 42.059 -0.086 0.000 1.247 52 L HN 0.735 nan 8.230 nan 0.000 0.421 53 E N 1.280 121.445 120.200 -0.058 0.000 2.254 53 E HA 0.203 4.553 4.350 -0.001 0.000 0.258 53 E C 0.990 177.577 176.600 -0.022 0.000 1.033 53 E CA -0.410 55.968 56.400 -0.037 0.000 0.893 53 E CB 1.862 31.543 29.700 -0.031 0.000 1.204 53 E HN 0.404 nan 8.360 nan 0.000 0.425 54 V N -0.601 119.307 119.914 -0.011 0.000 2.287 54 V HA -0.166 3.953 4.120 -0.001 0.000 0.248 54 V C 1.912 178.002 176.094 -0.006 0.000 1.053 54 V CA 2.241 64.539 62.300 -0.004 0.000 1.027 54 V CB -1.382 30.442 31.823 0.003 0.000 0.646 54 V HN 0.793 nan 8.190 nan 0.000 0.447 55 G N -0.147 108.649 108.800 -0.007 0.000 2.509 55 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 55 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 55 G C 1.081 175.977 174.900 -0.007 0.000 1.124 55 G CA 0.776 45.873 45.100 -0.006 0.000 0.776 55 G HN 0.551 nan 8.290 nan 0.000 0.547 56 D N 0.182 120.575 120.400 -0.011 0.000 2.269 56 D HA -0.076 4.563 4.640 -0.001 0.000 0.208 56 D C 2.502 178.793 176.300 -0.015 0.000 0.963 56 D CA 1.069 55.062 54.000 -0.012 0.000 0.864 56 D CB 0.162 40.953 40.800 -0.016 0.000 0.936 56 D HN 0.417 nan 8.370 nan 0.000 0.505 57 V N -2.342 117.562 119.914 -0.016 0.000 3.271 57 V HA 0.473 4.593 4.120 -0.001 0.000 0.327 57 V C 0.895 176.987 176.094 -0.003 0.000 1.389 57 V CA -0.364 61.926 62.300 -0.018 0.000 1.156 57 V CB 0.192 32.001 31.823 -0.024 0.000 1.103 57 V HN -0.074 nan 8.190 nan 0.000 0.453 58 G N -0.228 108.573 108.800 0.002 0.000 2.390 58 G HA2 0.443 4.403 3.960 -0.001 0.000 0.270 58 G HA3 0.443 4.403 3.960 -0.001 0.000 0.270 58 G C 0.090 175.007 174.900 0.028 0.000 1.211 58 G CA 0.221 45.326 45.100 0.008 0.000 0.842 58 G HN 0.384 nan 8.290 nan 0.000 0.519 59 D N -0.211 120.217 120.400 0.046 0.000 2.870 59 D HA -0.210 4.429 4.640 -0.001 0.000 0.228 59 D C 1.346 177.764 176.300 0.195 0.000 1.147 59 D CA 1.454 55.531 54.000 0.129 0.000 0.757 59 D CB -0.894 39.973 40.800 0.112 0.000 1.091 59 D HN 0.718 nan 8.370 nan 0.000 0.429 60 I N -3.628 117.020 120.570 0.130 0.000 4.312 60 I HA 0.222 4.391 4.170 -0.001 0.000 0.324 60 I C 2.188 178.357 176.117 0.087 0.000 1.298 60 I CA -0.461 60.871 61.300 0.054 0.000 1.231 60 I CB -0.008 37.986 38.000 -0.009 0.000 1.152 60 I HN -0.004 nan 8.210 nan 0.000 0.421 61 I N 3.075 123.733 120.570 0.146 0.000 2.185 61 I HA -0.369 3.800 4.170 -0.001 0.000 0.246 61 I C 2.440 178.644 176.117 0.144 0.000 1.088 61 I CA 2.501 63.868 61.300 0.110 0.000 1.347 61 I CB -0.144 37.896 38.000 0.067 0.000 1.041 61 I HN 0.597 nan 8.210 nan 0.000 0.415 62 H N -0.716 118.340 119.070 -0.022 0.000 2.526 62 H HA 0.296 4.852 4.556 -0.000 0.000 0.274 62 H C 0.285 175.600 175.328 -0.023 0.000 0.999 62 H CA -0.628 55.407 56.048 -0.022 0.000 1.157 62 H CB -0.070 29.680 29.762 -0.020 0.000 1.407 62 H HN 0.115 nan 8.280 nan 0.000 0.568 63 R N 1.324 121.660 120.500 -0.274 0.000 2.474 63 R HA 0.338 4.678 4.340 -0.001 0.000 0.295 63 R C 0.399 176.621 176.300 -0.130 0.000 0.980 63 R CA -0.296 55.641 56.100 -0.272 0.000 0.934 63 R CB 1.771 31.920 30.300 -0.250 0.000 1.101 63 R HN 0.399 nan 8.270 nan 0.000 0.469 64 G N -0.034 108.702 108.800 -0.107 0.000 2.621 64 G HA2 0.444 4.404 3.960 -0.001 0.000 0.271 64 G HA3 0.444 4.404 3.960 -0.001 0.000 0.271 64 G C 0.211 175.074 174.900 -0.061 0.000 1.236 64 G CA 0.308 45.367 45.100 -0.068 0.000 0.958 64 G HN 0.759 nan 8.290 nan 0.000 0.512 65 G N -1.854 106.920 108.800 -0.044 0.000 2.681 65 G HA2 0.291 4.250 3.960 -0.001 0.000 0.220 65 G HA3 0.291 4.250 3.960 -0.001 0.000 0.220 65 G C 0.021 174.883 174.900 -0.063 0.000 1.353 65 G CA 0.563 45.642 45.100 -0.035 0.000 0.872 65 G HN 1.876 nan 8.290 nan 0.000 0.557 66 T N -0.948 113.557 114.554 -0.081 0.000 2.928 66 T HA 0.576 4.925 4.350 -0.001 0.000 0.296 66 T C 1.640 176.189 174.700 -0.253 0.000 1.000 66 T CA 0.279 62.291 62.100 -0.147 0.000 0.989 66 T CB 0.925 69.707 68.868 -0.144 0.000 1.005 66 T HN 1.692 nan 8.240 nan 0.000 0.442 67 I N 3.174 123.575 120.570 -0.281 0.000 2.830 67 I HA 0.192 4.361 4.170 -0.001 0.000 0.263 67 I C 1.340 177.094 176.117 -0.606 0.000 1.230 67 I CA 0.954 62.030 61.300 -0.372 0.000 1.480 67 I CB -0.196 37.677 38.000 -0.211 0.000 1.095 67 I HN 0.522 nan 8.210 nan 0.000 0.455 68 L N -0.135 120.716 121.223 -0.621 0.000 2.591 68 L HA 0.202 4.541 4.340 -0.001 0.000 0.228 68 L C -0.111 176.377 176.870 -0.636 0.000 1.133 68 L CA -0.284 54.086 54.840 -0.783 0.000 0.880 68 L CB -0.577 41.075 42.059 -0.678 0.000 1.033 68 L HN 0.175 nan 8.230 nan 0.000 0.450 69 Y N -1.321 118.842 120.300 -0.229 0.000 2.503 69 Y HA -0.297 4.253 4.550 -0.001 0.000 0.051 69 Y C 0.415 176.193 175.900 -0.204 0.000 1.698 69 Y CA 0.456 58.412 58.100 -0.241 0.000 1.421 69 Y CB -1.134 37.053 38.460 -0.454 0.000 2.066 69 Y HN 0.041 nan 8.280 nan 0.000 0.253 70 T N 0.215 114.818 114.554 0.082 0.000 2.906 70 T HA 0.952 5.301 4.350 -0.001 0.000 0.295 70 T C -0.801 173.967 174.700 0.115 0.000 1.061 70 T CA 0.155 62.277 62.100 0.037 0.000 1.000 70 T CB 1.460 70.333 68.868 0.009 0.000 1.103 70 T HN 1.477 nan 8.240 nan 0.000 0.486 71 A N 2.919 125.795 122.820 0.094 0.000 2.581 71 A HA 0.807 5.127 4.320 -0.001 0.000 0.290 71 A C -1.174 176.460 177.584 0.083 0.000 1.119 71 A CA -0.859 51.247 52.037 0.115 0.000 0.670 71 A CB 1.365 20.464 19.000 0.166 0.000 1.280 71 A HN 0.778 nan 8.150 nan 0.000 0.425 72 R N -0.696 119.852 120.500 0.081 0.000 2.368 72 R HA 0.543 4.882 4.340 -0.001 0.000 0.302 72 R C -1.257 175.100 176.300 0.096 0.000 1.002 72 R CA -0.211 55.941 56.100 0.085 0.000 0.929 72 R CB 1.448 31.791 30.300 0.071 0.000 1.073 72 R HN 0.685 nan 8.270 nan 0.000 0.464 73 C N 6.320 125.695 119.300 0.125 0.000 2.789 73 C HA 0.377 4.836 4.460 -0.001 0.000 0.324 73 C C -1.444 173.634 174.990 0.146 0.000 1.042 73 C CA -1.746 57.355 59.018 0.139 0.000 1.396 73 C CB 0.729 28.572 27.740 0.172 0.000 1.870 73 C HN 0.722 nan 8.230 nan 0.000 0.470 74 P HA 0.042 nan 4.420 nan 0.000 0.219 74 P C 1.420 178.769 177.300 0.082 0.000 1.150 74 P CA 2.098 65.249 63.100 0.085 0.000 0.814 74 P CB 0.179 31.915 31.700 0.060 0.000 0.787 75 E N -0.373 119.883 120.200 0.093 0.000 2.153 75 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 75 E C 1.637 178.287 176.600 0.083 0.000 0.988 75 E CA 0.873 57.320 56.400 0.079 0.000 0.811 75 E CB -1.661 28.093 29.700 0.089 0.000 0.746 75 E HN 0.236 nan 8.360 nan 0.000 0.466 76 F N 1.025 120.952 119.950 -0.039 0.000 2.604 76 F HA 0.151 4.678 4.527 -0.001 0.000 0.298 76 F C 2.697 178.428 175.800 -0.116 0.000 1.131 76 F CA 1.632 59.565 58.000 -0.111 0.000 1.457 76 F CB -0.035 38.849 39.000 -0.194 0.000 1.095 76 F HN 0.298 nan 8.300 nan 0.000 0.574 77 K N 0.131 120.531 120.400 0.001 0.000 2.487 77 K HA 0.175 4.495 4.320 -0.001 0.000 0.192 77 K C 0.770 177.330 176.600 -0.066 0.000 1.027 77 K CA 0.916 57.185 56.287 -0.030 0.000 1.054 77 K CB -1.457 31.055 32.500 0.021 0.000 0.824 77 K HN 0.327 nan 8.250 nan 0.000 0.510 78 T N -5.005 109.489 114.554 -0.100 0.000 2.912 78 T HA 0.534 4.883 4.350 -0.001 0.000 0.288 78 T C 1.229 175.834 174.700 -0.160 0.000 1.030 78 T CA 0.473 62.516 62.100 -0.094 0.000 1.020 78 T CB 1.794 70.626 68.868 -0.060 0.000 1.056 78 T HN 0.337 nan 8.240 nan 0.000 0.480 79 E N 0.952 121.087 120.200 -0.108 0.000 2.077 79 E HA -0.044 4.305 4.350 -0.001 0.000 0.193 79 E C 2.289 178.808 176.600 -0.135 0.000 0.989 79 E CA 2.252 58.591 56.400 -0.101 0.000 0.800 79 E CB -1.716 27.972 29.700 -0.020 0.000 0.746 79 E HN 1.031 nan 8.360 nan 0.000 0.452 80 E N 0.331 120.473 120.200 -0.097 0.000 2.077 80 E HA 0.047 4.397 4.350 -0.001 0.000 0.193 80 E C 2.659 179.189 176.600 -0.116 0.000 0.989 80 E CA 1.505 57.856 56.400 -0.083 0.000 0.800 80 E CB -1.408 28.265 29.700 -0.045 0.000 0.746 80 E HN 0.657 nan 8.360 nan 0.000 0.452 81 G N 0.218 108.932 108.800 -0.144 0.000 2.418 81 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 81 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 81 G C 1.908 176.596 174.900 -0.353 0.000 1.158 81 G CA 1.073 46.085 45.100 -0.146 0.000 0.771 81 G HN 0.577 nan 8.290 nan 0.000 0.545 82 Q N 0.411 119.786 119.800 -0.709 0.000 2.084 82 Q HA 0.000 4.340 4.340 -0.001 0.000 0.202 82 Q C 2.963 178.645 176.000 -0.529 0.000 0.978 82 Q CA 2.030 57.239 55.803 -0.990 0.000 0.844 82 Q CB -0.342 27.819 28.738 -0.963 0.000 0.898 82 Q HN 0.532 nan 8.270 nan 0.000 0.426 83 K N 1.246 121.433 120.400 -0.355 0.000 2.057 83 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 83 K C 2.041 178.579 176.600 -0.105 0.000 1.049 83 K CA 1.769 57.938 56.287 -0.196 0.000 0.931 83 K CB -0.828 31.608 32.500 -0.107 0.000 0.714 83 K HN 0.065 nan 8.250 nan 0.000 0.440 84 K N -0.610 119.751 120.400 -0.064 0.000 2.097 84 K HA 0.014 4.334 4.320 -0.001 0.000 0.205 84 K C 2.651 179.276 176.600 0.041 0.000 1.050 84 K CA 0.833 57.121 56.287 0.003 0.000 0.938 84 K CB -1.186 31.331 32.500 0.028 0.000 0.718 84 K HN 0.734 nan 8.250 nan 0.000 0.442 85 G N 1.479 110.342 108.800 0.104 0.000 2.514 85 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 85 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 85 G C 1.560 176.455 174.900 -0.008 0.000 1.198 85 G CA 1.362 46.569 45.100 0.178 0.000 0.780 85 G HN 0.461 nan 8.290 nan 0.000 0.565 86 I N 0.402 120.908 120.570 -0.107 0.000 2.118 86 I HA -0.230 3.940 4.170 -0.001 0.000 0.241 86 I C 2.660 178.731 176.117 -0.077 0.000 1.070 86 I CA 1.638 62.815 61.300 -0.205 0.000 1.327 86 I CB -0.403 37.524 38.000 -0.122 0.000 1.034 86 I HN 0.249 nan 8.210 nan 0.000 0.405 87 E N 0.562 120.753 120.200 -0.014 0.000 2.086 87 E HA -0.305 4.045 4.350 -0.001 0.000 0.205 87 E C 2.280 178.905 176.600 0.042 0.000 1.027 87 E CA 1.747 58.161 56.400 0.022 0.000 0.830 87 E CB -0.032 29.680 29.700 0.020 0.000 0.751 87 E HN 0.498 nan 8.360 nan 0.000 0.456 88 Q N -0.093 119.743 119.800 0.060 0.000 2.119 88 Q HA -0.124 4.215 4.340 -0.001 0.000 0.201 88 Q C 2.475 178.584 176.000 0.182 0.000 0.972 88 Q CA 0.816 56.704 55.803 0.141 0.000 0.847 88 Q CB -0.263 28.555 28.738 0.135 0.000 0.903 88 Q HN 0.404 nan 8.270 nan 0.000 0.433 89 L N 0.744 121.983 121.223 0.027 0.000 2.017 89 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 89 L C 2.928 179.878 176.870 0.134 0.000 1.073 89 L CA 1.948 56.783 54.840 -0.007 0.000 0.745 89 L CB -0.804 41.025 42.059 -0.384 0.000 0.894 89 L HN 0.206 nan 8.230 nan 0.000 0.432 90 K N 0.574 121.060 120.400 0.142 0.000 2.057 90 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 90 K C 2.096 178.738 176.600 0.071 0.000 1.049 90 K CA 1.742 58.125 56.287 0.161 0.000 0.931 90 K CB -0.739 31.854 32.500 0.154 0.000 0.714 90 K HN 0.249 nan 8.250 nan 0.000 0.440 91 K N -0.522 119.896 120.400 0.029 0.000 2.152 91 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 91 K C 1.614 178.066 176.600 -0.247 0.000 1.048 91 K CA 1.992 58.225 56.287 -0.091 0.000 0.933 91 K CB -0.190 32.247 32.500 -0.106 0.000 0.721 91 K HN 0.743 nan 8.250 nan 0.000 0.447 92 H N -1.740 117.305 119.070 -0.041 0.000 2.592 92 H HA 0.185 4.740 4.556 -0.001 0.000 0.265 92 H C 0.640 175.860 175.328 -0.181 0.000 0.955 92 H CA 0.600 56.573 56.048 -0.125 0.000 1.175 92 H CB 0.940 30.597 29.762 -0.174 0.000 1.433 92 H HN 0.421 nan 8.280 nan 0.000 0.537 93 G N 1.285 110.091 108.800 0.010 0.000 2.298 93 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.287 93 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.287 93 G C -0.175 174.725 174.900 -0.001 0.000 1.075 93 G CA 0.008 45.116 45.100 0.013 0.000 0.960 93 G HN 0.343 nan 8.290 nan 0.000 0.502 94 I N -0.134 120.474 120.570 0.063 0.000 2.325 94 I HA 0.252 4.422 4.170 -0.001 0.000 0.291 94 I C 1.263 177.528 176.117 0.246 0.000 1.019 94 I CA -0.387 60.962 61.300 0.081 0.000 1.302 94 I CB 1.181 39.216 38.000 0.059 0.000 1.401 94 I HN 0.315 nan 8.210 nan 0.000 0.485 95 E N 4.036 124.317 120.200 0.135 0.000 2.452 95 E HA 0.223 4.572 4.350 -0.001 0.000 0.197 95 E C 0.643 177.254 176.600 0.018 0.000 1.022 95 E CA -0.230 56.181 56.400 0.019 0.000 0.890 95 E CB 0.669 30.345 29.700 -0.039 0.000 0.918 95 E HN 0.780 nan 8.360 nan 0.000 0.496 96 G N 0.599 109.504 108.800 0.175 0.000 2.698 96 G HA2 0.535 4.495 3.960 -0.001 0.000 0.293 96 G HA3 0.535 4.495 3.960 -0.001 0.000 0.293 96 G C -2.174 172.845 174.900 0.198 0.000 1.437 96 G CA -0.641 44.564 45.100 0.175 0.000 0.852 96 G HN -0.025 nan 8.290 nan 0.000 0.499 97 L N 0.651 121.982 121.223 0.180 0.000 2.431 97 L HA 0.758 5.098 4.340 -0.001 0.000 0.266 97 L C -0.914 176.005 176.870 0.082 0.000 0.978 97 L CA -0.792 54.124 54.840 0.127 0.000 0.822 97 L CB 2.363 44.511 42.059 0.148 0.000 1.310 97 L HN 0.401 nan 8.230 nan 0.000 0.409 98 V N 5.418 125.359 119.914 0.046 0.000 2.347 98 V HA 0.494 4.613 4.120 -0.001 0.000 0.280 98 V C -0.438 175.657 176.094 0.002 0.000 1.021 98 V CA -0.625 61.690 62.300 0.025 0.000 0.847 98 V CB 1.720 33.553 31.823 0.016 0.000 0.990 98 V HN 0.498 nan 8.190 nan 0.000 0.444 99 V N 7.243 127.168 119.914 0.018 0.000 2.370 99 V HA 0.484 4.603 4.120 -0.001 0.000 0.283 99 V C -0.113 176.004 176.094 0.038 0.000 1.023 99 V CA -0.318 61.985 62.300 0.005 0.000 0.857 99 V CB 1.564 33.435 31.823 0.080 0.000 0.985 99 V HN 0.672 nan 8.190 nan 0.000 0.443 100 I N 4.845 125.407 120.570 -0.012 0.000 2.339 100 I HA 0.852 5.022 4.170 -0.001 0.000 0.290 100 I C 0.694 176.811 176.117 0.001 0.000 0.994 100 I CA 0.212 61.521 61.300 0.015 0.000 1.191 100 I CB 1.558 39.544 38.000 -0.024 0.000 1.343 100 I HN 0.812 nan 8.210 nan 0.000 0.458 101 G N 3.510 112.331 108.800 0.036 0.000 2.333 101 G HA2 0.421 4.381 3.960 -0.001 0.000 0.288 101 G HA3 0.421 4.381 3.960 -0.001 0.000 0.288 101 G C -0.601 174.251 174.900 -0.080 0.000 1.286 101 G CA -0.195 44.898 45.100 -0.012 0.000 0.865 101 G HN 0.770 nan 8.290 nan 0.000 0.506 102 G N -1.198 107.542 108.800 -0.100 0.000 2.504 102 G HA2 0.410 4.369 3.960 -0.001 0.000 0.257 102 G HA3 0.410 4.369 3.960 -0.001 0.000 0.257 102 G C 0.652 175.359 174.900 -0.323 0.000 1.451 102 G CA 0.867 45.845 45.100 -0.203 0.000 1.059 102 G HN 0.471 nan 8.290 nan 0.000 0.550 103 D N -0.121 120.121 120.400 -0.264 0.000 2.106 103 D HA -0.148 4.491 4.640 -0.001 0.000 0.191 103 D C 2.568 178.877 176.300 0.015 0.000 0.997 103 D CA 1.768 55.671 54.000 -0.163 0.000 0.834 103 D CB -0.601 40.155 40.800 -0.073 0.000 0.956 103 D HN 0.396 nan 8.370 nan 0.000 0.448 104 G N 0.477 109.305 108.800 0.047 0.000 2.450 104 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.220 104 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.220 104 G C 1.739 176.763 174.900 0.207 0.000 1.130 104 G CA 1.601 46.770 45.100 0.115 0.000 0.760 104 G HN 0.424 nan 8.290 nan 0.000 0.557 105 S N -0.840 115.002 115.700 0.236 0.000 2.436 105 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 105 S C 2.118 176.988 174.600 0.449 0.000 1.014 105 S CA 0.694 59.133 58.200 0.398 0.000 0.950 105 S CB -0.459 62.877 63.200 0.228 0.000 0.784 105 S HN 0.291 nan 8.310 nan 0.000 0.504 106 Y N 2.835 123.218 120.300 0.140 0.000 2.165 106 Y HA -0.042 4.508 4.550 -0.001 0.000 0.286 106 Y C 2.899 178.863 175.900 0.106 0.000 1.155 106 Y CA 0.999 59.167 58.100 0.112 0.000 1.164 106 Y CB -0.899 37.607 38.460 0.077 0.000 0.978 106 Y HN 0.339 nan 8.280 nan 0.000 0.513 107 Q N -0.867 119.085 119.800 0.254 0.000 2.112 107 Q HA -0.169 4.171 4.340 -0.001 0.000 0.206 107 Q C 2.581 178.652 176.000 0.118 0.000 0.987 107 Q CA 1.579 57.473 55.803 0.151 0.000 0.858 107 Q CB -0.982 27.828 28.738 0.119 0.000 0.905 107 Q HN 0.579 nan 8.270 nan 0.000 0.420 108 G N 0.715 109.586 108.800 0.119 0.000 2.403 108 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.216 108 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.216 108 G C 1.600 176.586 174.900 0.143 0.000 1.154 108 G CA 0.961 46.082 45.100 0.036 0.000 0.784 108 G HN 0.441 nan 8.290 nan 0.000 0.538 109 A N 0.808 123.751 122.820 0.205 0.000 1.877 109 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 109 A C 2.207 179.860 177.584 0.114 0.000 1.186 109 A CA 2.069 54.206 52.037 0.167 0.000 0.620 109 A CB -0.479 18.584 19.000 0.105 0.000 0.822 109 A HN 0.343 nan 8.150 nan 0.000 0.443 110 K N -0.367 120.085 120.400 0.087 0.000 2.000 110 K HA -0.219 4.101 4.320 -0.001 0.000 0.218 110 K C 2.382 179.036 176.600 0.090 0.000 1.053 110 K CA 2.248 58.577 56.287 0.070 0.000 0.946 110 K CB -0.219 32.322 32.500 0.067 0.000 0.723 110 K HN 0.294 nan 8.250 nan 0.000 0.446 111 K N 0.637 121.093 120.400 0.093 0.000 2.074 111 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 111 K C 2.083 178.813 176.600 0.216 0.000 1.048 111 K CA 1.608 57.966 56.287 0.118 0.000 0.926 111 K CB -0.577 31.938 32.500 0.026 0.000 0.713 111 K HN 0.265 nan 8.250 nan 0.000 0.444 112 L N 0.842 122.171 121.223 0.176 0.000 2.217 112 L HA -0.094 4.245 4.340 -0.001 0.000 0.211 112 L C 2.811 179.843 176.870 0.270 0.000 1.107 112 L CA 1.606 56.578 54.840 0.220 0.000 0.783 112 L CB -0.990 41.189 42.059 0.199 0.000 0.919 112 L HN 0.483 nan 8.230 nan 0.000 0.442 113 T N -2.993 111.676 114.554 0.192 0.000 2.812 113 T HA -0.151 4.198 4.350 -0.001 0.000 0.264 113 T C 1.583 176.349 174.700 0.110 0.000 1.042 113 T CA 1.032 63.216 62.100 0.141 0.000 1.140 113 T CB -0.313 68.605 68.868 0.084 0.000 0.870 113 T HN 0.350 nan 8.240 nan 0.000 0.445 114 E N 1.010 121.262 120.200 0.085 0.000 2.114 114 E HA -0.215 4.135 4.350 -0.001 0.000 0.199 114 E C 1.854 178.419 176.600 -0.058 0.000 1.008 114 E CA 1.732 58.125 56.400 -0.011 0.000 0.810 114 E CB -0.407 29.248 29.700 -0.075 0.000 0.739 114 E HN 0.747 nan 8.360 nan 0.000 0.456 115 H N -1.096 118.008 119.070 0.056 0.000 2.556 115 H HA 0.206 4.761 4.556 -0.001 0.000 0.273 115 H C 0.916 176.319 175.328 0.124 0.000 1.030 115 H CA 0.691 56.785 56.048 0.076 0.000 1.156 115 H CB 0.387 30.191 29.762 0.071 0.000 1.326 115 H HN 0.340 nan 8.280 nan 0.000 0.609 116 G N -0.468 108.444 108.800 0.187 0.000 2.131 116 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.201 116 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.201 116 G C -0.286 174.621 174.900 0.013 0.000 1.000 116 G CA -0.588 44.565 45.100 0.088 0.000 0.680 116 G HN 0.296 nan 8.290 nan 0.000 0.514 117 F N 1.806 121.801 119.950 0.074 0.000 2.445 117 F HA 0.511 5.037 4.527 -0.001 0.000 0.348 117 F C -2.050 173.784 175.800 0.057 0.000 1.125 117 F CA -2.420 55.621 58.000 0.067 0.000 0.983 117 F CB 2.405 41.457 39.000 0.087 0.000 1.198 117 F HN -0.130 nan 8.300 nan 0.000 0.436 118 P HA 0.071 nan 4.420 nan 0.000 0.265 118 P C -0.800 176.583 177.300 0.138 0.000 1.222 118 P CA 0.095 63.233 63.100 0.064 0.000 0.767 118 P CB 0.414 32.109 31.700 -0.008 0.000 0.801 119 C N 4.002 123.370 119.300 0.114 0.000 2.498 119 C HA 0.525 4.985 4.460 -0.001 0.000 0.316 119 C C -0.052 174.960 174.990 0.036 0.000 1.209 119 C CA -0.404 58.675 59.018 0.103 0.000 1.518 119 C CB 1.887 29.702 27.740 0.125 0.000 2.147 119 C HN 0.317 nan 8.230 nan 0.000 0.483 120 V N 2.641 122.569 119.914 0.023 0.000 2.495 120 V HA 0.769 4.888 4.120 -0.001 0.000 0.298 120 V C 0.578 176.649 176.094 -0.039 0.000 1.031 120 V CA -0.174 62.112 62.300 -0.023 0.000 0.871 120 V CB 1.769 33.584 31.823 -0.014 0.000 0.988 120 V HN 1.067 nan 8.190 nan 0.000 0.432 121 G N 2.945 111.664 108.800 -0.136 0.000 2.343 121 G HA2 0.594 4.553 3.960 -0.001 0.000 0.319 121 G HA3 0.594 4.553 3.960 -0.001 0.000 0.319 121 G C -1.021 173.887 174.900 0.014 0.000 1.126 121 G CA -0.365 44.635 45.100 -0.167 0.000 0.889 121 G HN 0.548 nan 8.290 nan 0.000 0.457 122 V N 4.427 124.451 119.914 0.183 0.000 2.487 122 V HA 0.413 4.532 4.120 -0.001 0.000 0.298 122 V C -2.070 174.164 176.094 0.233 0.000 1.028 122 V CA -1.776 60.627 62.300 0.173 0.000 0.860 122 V CB 2.502 34.373 31.823 0.081 0.000 0.991 122 V HN 0.688 nan 8.190 nan 0.000 0.427 123 P HA 0.236 nan 4.420 nan 0.000 0.273 123 P C 0.049 177.364 177.300 0.025 0.000 1.428 123 P CA 0.237 63.386 63.100 0.082 0.000 0.995 123 P CB 0.773 32.518 31.700 0.075 0.000 1.286 124 G N 1.656 110.451 108.800 -0.008 0.000 2.866 124 G HA2 0.521 4.481 3.960 -0.001 0.000 0.318 124 G HA3 0.521 4.481 3.960 -0.001 0.000 0.318 124 G C -0.835 174.041 174.900 -0.040 0.000 1.336 124 G CA -0.381 44.711 45.100 -0.014 0.000 1.067 124 G HN 0.509 nan 8.290 nan 0.000 0.515 125 T N 0.821 115.356 114.554 -0.033 0.000 2.827 125 T HA 0.315 4.664 4.350 -0.001 0.000 0.328 125 T C 0.795 175.492 174.700 -0.005 0.000 1.598 125 T CA -0.312 61.763 62.100 -0.042 0.000 1.043 125 T CB 1.070 69.892 68.868 -0.077 0.000 1.447 125 T HN 0.739 nan 8.240 nan 0.000 0.491 126 I N -0.107 120.461 120.570 -0.003 0.000 3.603 126 I HA 0.387 4.557 4.170 -0.001 0.000 0.297 126 I C 1.288 177.474 176.117 0.115 0.000 1.269 126 I CA 0.320 61.651 61.300 0.051 0.000 1.361 126 I CB -0.010 37.986 38.000 -0.006 0.000 1.063 126 I HN 0.370 nan 8.210 nan 0.000 0.448 127 D N 1.767 122.182 120.400 0.024 0.000 2.144 127 D HA -0.182 4.457 4.640 -0.001 0.000 0.200 127 D C 0.953 177.195 176.300 -0.096 0.000 0.978 127 D CA 1.471 55.462 54.000 -0.014 0.000 0.833 127 D CB -0.290 40.456 40.800 -0.090 0.000 0.961 127 D HN 0.489 nan 8.370 nan 0.000 0.470 128 N N 0.328 118.915 118.700 -0.188 0.000 2.937 128 N HA -0.144 4.596 4.740 -0.001 0.000 0.248 128 N C -1.443 173.770 175.510 -0.494 0.000 1.069 128 N CA 0.927 53.742 53.050 -0.392 0.000 0.822 128 N CB -1.063 36.935 38.487 -0.815 0.000 1.122 128 N HN 0.309 nan 8.380 nan 0.000 0.554 129 D N 0.544 120.658 120.400 -0.477 0.000 2.456 129 D HA 0.391 5.030 4.640 -0.001 0.000 0.287 129 D C -0.221 175.903 176.300 -0.294 0.000 1.186 129 D CA -0.163 53.459 54.000 -0.631 0.000 0.916 129 D CB -0.443 39.938 40.800 -0.699 0.000 1.029 129 D HN 0.389 nan 8.370 nan 0.000 0.498 130 I N 1.965 122.405 120.570 -0.217 0.000 2.548 130 I HA 0.252 4.421 4.170 -0.001 0.000 0.287 130 I C -2.403 173.689 176.117 -0.041 0.000 1.103 130 I CA -2.102 59.100 61.300 -0.163 0.000 1.049 130 I CB 2.992 40.842 38.000 -0.250 0.000 1.232 130 I HN 0.012 nan 8.210 nan 0.000 0.429 131 P HA 0.185 nan 4.420 nan 0.000 0.271 131 P C 0.637 177.974 177.300 0.062 0.000 1.216 131 P CA 0.372 63.494 63.100 0.037 0.000 0.776 131 P CB 1.081 32.800 31.700 0.031 0.000 0.881 132 G N 0.084 108.879 108.800 -0.008 0.000 2.141 132 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.242 132 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.242 132 G C 0.102 175.111 174.900 0.181 0.000 0.982 132 G CA 0.300 45.409 45.100 0.016 0.000 0.662 132 G HN 0.925 nan 8.290 nan 0.000 0.527 133 T N -1.189 113.408 114.554 0.072 0.000 3.041 133 T HA 0.514 4.864 4.350 -0.001 0.000 0.321 133 T C 0.570 175.215 174.700 -0.092 0.000 1.184 133 T CA 0.337 62.456 62.100 0.033 0.000 1.050 133 T CB 1.240 70.145 68.868 0.062 0.000 1.159 133 T HN -0.103 nan 8.240 nan 0.000 0.469 134 D N 2.168 122.448 120.400 -0.200 0.000 2.117 134 D HA 0.102 4.742 4.640 -0.001 0.000 0.198 134 D C 0.155 175.980 176.300 -0.791 0.000 0.982 134 D CA 1.514 55.197 54.000 -0.529 0.000 0.828 134 D CB 0.089 40.447 40.800 -0.735 0.000 0.967 134 D HN 0.428 nan 8.370 nan 0.000 0.464 135 F N 0.008 119.896 119.950 -0.104 0.000 2.520 135 F HA 0.323 4.849 4.527 -0.001 0.000 0.322 135 F C 0.650 176.398 175.800 -0.088 0.000 1.103 135 F CA -1.273 56.638 58.000 -0.148 0.000 0.926 135 F CB 1.635 40.607 39.000 -0.046 0.000 1.154 135 F HN -0.360 nan 8.300 nan 0.000 0.453 136 T N -0.366 114.237 114.554 0.081 0.000 2.945 136 T HA 0.712 5.061 4.350 -0.001 0.000 0.286 136 T C -0.134 174.632 174.700 0.111 0.000 1.025 136 T CA -0.798 61.337 62.100 0.057 0.000 1.039 136 T CB 1.325 70.180 68.868 -0.022 0.000 1.068 136 T HN 0.384 nan 8.240 nan 0.000 0.497 137 I N 2.122 122.735 120.570 0.072 0.000 2.505 137 I HA 0.408 4.577 4.170 -0.001 0.000 0.287 137 I C 1.479 177.626 176.117 0.051 0.000 1.104 137 I CA 0.972 62.308 61.300 0.061 0.000 1.387 137 I CB 0.111 38.132 38.000 0.035 0.000 1.404 137 I HN 1.152 nan 8.210 nan 0.000 0.528 138 G N 5.028 113.862 108.800 0.058 0.000 2.255 138 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.196 138 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.196 138 G C 0.624 175.547 174.900 0.039 0.000 0.998 138 G CA 0.105 45.220 45.100 0.026 0.000 0.656 138 G HN 0.546 nan 8.290 nan 0.000 0.490 139 F N 2.262 122.175 119.950 -0.062 0.000 2.084 139 F HA 0.120 4.646 4.527 -0.001 0.000 0.296 139 F C 2.083 177.816 175.800 -0.112 0.000 1.111 139 F CA 2.299 60.245 58.000 -0.091 0.000 1.224 139 F CB -0.224 38.726 39.000 -0.084 0.000 0.991 139 F HN 0.150 nan 8.300 nan 0.000 0.471 140 D N -0.527 119.728 120.400 -0.243 0.000 2.123 140 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 140 D C 2.073 178.211 176.300 -0.269 0.000 0.992 140 D CA 2.121 55.922 54.000 -0.331 0.000 0.833 140 D CB -0.315 40.408 40.800 -0.129 0.000 0.954 140 D HN 0.337 nan 8.370 nan 0.000 0.455 141 T N -0.329 114.125 114.554 -0.166 0.000 2.708 141 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 141 T C 1.987 176.594 174.700 -0.154 0.000 1.037 141 T CA 1.584 63.603 62.100 -0.135 0.000 1.146 141 T CB -0.615 68.202 68.868 -0.085 0.000 0.865 141 T HN 0.270 nan 8.240 nan 0.000 0.435 142 A N 1.324 124.043 122.820 -0.170 0.000 1.978 142 A HA -0.012 4.307 4.320 -0.001 0.000 0.220 142 A C 2.297 179.759 177.584 -0.202 0.000 1.170 142 A CA 1.178 53.118 52.037 -0.161 0.000 0.636 142 A CB -0.862 18.063 19.000 -0.125 0.000 0.810 142 A HN 0.502 nan 8.150 nan 0.000 0.448 143 L N -0.490 120.543 121.223 -0.317 0.000 2.093 143 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 143 L C 2.257 179.030 176.870 -0.161 0.000 1.085 143 L CA 1.186 55.865 54.840 -0.268 0.000 0.755 143 L CB -0.669 41.163 42.059 -0.378 0.000 0.904 143 L HN 0.399 nan 8.230 nan 0.000 0.435 144 N N -0.540 118.064 118.700 -0.161 0.000 2.216 144 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 144 N C 1.830 177.282 175.510 -0.096 0.000 1.017 144 N CA 1.623 54.602 53.050 -0.119 0.000 0.861 144 N CB -0.175 38.236 38.487 -0.127 0.000 0.986 144 N HN 0.287 nan 8.380 nan 0.000 0.428 145 T N 1.197 115.694 114.554 -0.094 0.000 2.708 145 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 145 T C 2.215 176.875 174.700 -0.065 0.000 1.037 145 T CA 0.916 62.972 62.100 -0.073 0.000 1.146 145 T CB -0.296 68.531 68.868 -0.069 0.000 0.865 145 T HN -0.031 nan 8.240 nan 0.000 0.435 146 V N 2.556 122.428 119.914 -0.068 0.000 2.343 146 V HA -0.136 3.983 4.120 -0.001 0.000 0.247 146 V C 2.449 178.511 176.094 -0.053 0.000 1.051 146 V CA 1.745 64.013 62.300 -0.053 0.000 1.036 146 V CB -0.831 30.965 31.823 -0.044 0.000 0.654 146 V HN 0.647 nan 8.190 nan 0.000 0.451 147 I N -1.674 118.861 120.570 -0.058 0.000 2.546 147 I HA -0.102 4.068 4.170 -0.001 0.000 0.255 147 I C 2.165 178.242 176.117 -0.068 0.000 1.163 147 I CA 1.742 63.008 61.300 -0.058 0.000 1.457 147 I CB -0.608 37.361 38.000 -0.052 0.000 1.092 147 I HN 0.196 nan 8.210 nan 0.000 0.434 148 D N 2.153 122.512 120.400 -0.068 0.000 2.104 148 D HA -0.215 4.424 4.640 -0.001 0.000 0.194 148 D C 2.249 178.506 176.300 -0.072 0.000 0.994 148 D CA 2.096 56.055 54.000 -0.068 0.000 0.830 148 D CB 0.067 40.830 40.800 -0.062 0.000 0.959 148 D HN 0.474 nan 8.370 nan 0.000 0.452 149 A N 0.267 123.047 122.820 -0.066 0.000 1.902 149 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 149 A C 2.598 180.124 177.584 -0.096 0.000 1.181 149 A CA 1.301 53.296 52.037 -0.070 0.000 0.623 149 A CB -0.741 18.229 19.000 -0.050 0.000 0.818 149 A HN 0.358 nan 8.150 nan 0.000 0.443 150 I N -0.078 120.436 120.570 -0.093 0.000 2.179 150 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 150 I C 1.905 177.925 176.117 -0.161 0.000 1.088 150 I CA 1.518 62.746 61.300 -0.119 0.000 1.357 150 I CB -0.516 37.433 38.000 -0.084 0.000 1.051 150 I HN 0.212 nan 8.210 nan 0.000 0.409 151 D N 1.110 121.430 120.400 -0.133 0.000 2.123 151 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 151 D C 2.177 178.381 176.300 -0.161 0.000 0.992 151 D CA 1.267 55.183 54.000 -0.140 0.000 0.833 151 D CB -0.200 40.539 40.800 -0.102 0.000 0.954 151 D HN 0.288 nan 8.370 nan 0.000 0.455 152 K N 0.051 120.364 120.400 -0.145 0.000 2.026 152 K HA -0.068 4.251 4.320 -0.001 0.000 0.208 152 K C 2.329 178.804 176.600 -0.207 0.000 1.048 152 K CA 0.624 56.825 56.287 -0.143 0.000 0.929 152 K CB -0.200 32.236 32.500 -0.108 0.000 0.713 152 K HN 0.153 nan 8.250 nan 0.000 0.439 153 I N 1.149 121.553 120.570 -0.277 0.000 2.208 153 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 153 I C 2.264 178.040 176.117 -0.569 0.000 1.097 153 I CA 1.369 62.389 61.300 -0.467 0.000 1.363 153 I CB -0.161 37.512 38.000 -0.546 0.000 1.051 153 I HN 0.139 nan 8.210 nan 0.000 0.413 154 R N 0.507 120.676 120.500 -0.553 0.000 2.120 154 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 154 R C 1.675 177.704 176.300 -0.451 0.000 1.123 154 R CA 1.431 57.054 56.100 -0.795 0.000 0.975 154 R CB -0.527 29.467 30.300 -0.511 0.000 0.866 154 R HN 0.418 nan 8.270 nan 0.000 0.446 155 D N 0.792 121.058 120.400 -0.225 0.000 2.218 155 D HA -0.094 4.546 4.640 -0.001 0.000 0.204 155 D C 0.738 177.023 176.300 -0.025 0.000 0.976 155 D CA 1.283 55.228 54.000 -0.092 0.000 0.853 155 D CB -0.522 40.233 40.800 -0.076 0.000 0.939 155 D HN 0.311 nan 8.370 nan 0.000 0.481 156 T N -1.019 113.510 114.554 -0.041 0.000 2.903 156 T HA 0.172 4.522 4.350 -0.001 0.000 0.299 156 T C 0.530 175.302 174.700 0.121 0.000 1.041 156 T CA 0.038 62.159 62.100 0.035 0.000 1.138 156 T CB 1.065 69.959 68.868 0.043 0.000 1.040 156 T HN 0.069 nan 8.240 nan 0.000 0.524 157 A N 2.944 125.792 122.820 0.047 0.000 2.705 157 A HA 0.494 4.813 4.320 -0.001 0.000 0.294 157 A C 0.631 178.203 177.584 -0.020 0.000 1.039 157 A CA -0.719 51.328 52.037 0.016 0.000 1.005 157 A CB 0.347 19.355 19.000 0.013 0.000 1.192 157 A HN 0.818 nan 8.150 nan 0.000 0.513 158 T N 0.467 114.997 114.554 -0.041 0.000 2.749 158 T HA 0.264 4.613 4.350 -0.001 0.000 0.287 158 T C 1.524 176.138 174.700 -0.144 0.000 0.970 158 T CA 0.570 62.606 62.100 -0.107 0.000 0.980 158 T CB 1.514 70.267 68.868 -0.192 0.000 0.924 158 T HN 0.509 nan 8.240 nan 0.000 0.456 159 S N 3.102 118.748 115.700 -0.090 0.000 2.368 159 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 159 S C 1.838 176.421 174.600 -0.028 0.000 1.030 159 S CA 1.891 60.059 58.200 -0.054 0.000 0.999 159 S CB -0.420 62.789 63.200 0.015 0.000 0.844 159 S HN 0.936 nan 8.310 nan 0.000 0.459 160 H N -0.170 118.908 119.070 0.012 0.000 2.535 160 H HA 0.400 4.956 4.556 -0.001 0.000 0.273 160 H C 0.274 175.611 175.328 0.014 0.000 0.983 160 H CA 0.492 56.555 56.048 0.026 0.000 1.238 160 H CB -0.362 29.422 29.762 0.037 0.000 1.412 160 H HN 0.462 nan 8.280 nan 0.000 0.562 161 E N 0.631 120.626 120.200 -0.342 0.000 2.079 161 E HA 0.371 4.720 4.350 -0.001 0.000 0.252 161 E C 0.748 177.293 176.600 -0.093 0.000 0.992 161 E CA -0.099 56.191 56.400 -0.184 0.000 0.829 161 E CB 1.017 30.635 29.700 -0.136 0.000 1.158 161 E HN 0.628 nan 8.360 nan 0.000 0.435 162 R N 1.451 121.860 120.500 -0.150 0.000 2.373 162 R HA 0.132 4.472 4.340 -0.001 0.000 0.221 162 R C 0.899 177.122 176.300 -0.128 0.000 0.893 162 R CA 0.388 56.439 56.100 -0.082 0.000 1.049 162 R CB 0.302 30.513 30.300 -0.148 0.000 1.119 162 R HN 0.158 nan 8.270 nan 0.000 0.535 163 T N 1.158 115.505 114.554 -0.346 0.000 2.809 163 T HA 0.584 4.933 4.350 -0.001 0.000 0.296 163 T C -1.592 172.779 174.700 -0.547 0.000 1.015 163 T CA -0.291 61.647 62.100 -0.270 0.000 0.954 163 T CB 0.411 69.246 68.868 -0.055 0.000 0.950 163 T HN 0.319 nan 8.240 nan 0.000 0.450 164 Y N 1.605 121.942 120.300 0.062 0.000 2.328 164 Y HA 0.539 5.089 4.550 -0.001 0.000 0.336 164 Y C -0.102 175.821 175.900 0.037 0.000 0.960 164 Y CA -1.149 56.979 58.100 0.047 0.000 1.134 164 Y CB 1.397 39.877 38.460 0.033 0.000 1.166 164 Y HN 0.313 nan 8.280 nan 0.000 0.464 165 V N 6.150 126.149 119.914 0.142 0.000 2.334 165 V HA 0.398 4.517 4.120 -0.001 0.000 0.281 165 V C -0.540 175.605 176.094 0.084 0.000 1.016 165 V CA -0.646 61.708 62.300 0.090 0.000 0.832 165 V CB 0.839 32.709 31.823 0.079 0.000 0.999 165 V HN 0.492 nan 8.190 nan 0.000 0.439 166 I N 4.150 124.751 120.570 0.051 0.000 2.378 166 I HA 0.403 4.572 4.170 -0.001 0.000 0.291 166 I C 0.169 176.289 176.117 0.005 0.000 0.992 166 I CA -0.241 61.079 61.300 0.034 0.000 1.154 166 I CB 1.752 39.765 38.000 0.022 0.000 1.315 166 I HN 0.634 nan 8.210 nan 0.000 0.448 167 E N 6.757 126.963 120.200 0.010 0.000 2.081 167 E HA 0.514 4.863 4.350 -0.001 0.000 0.276 167 E C -0.794 175.807 176.600 0.002 0.000 0.950 167 E CA -0.678 55.722 56.400 0.000 0.000 0.776 167 E CB 1.104 30.816 29.700 0.020 0.000 1.094 167 E HN 0.539 nan 8.360 nan 0.000 0.402 168 V N 1.559 121.469 119.914 -0.006 0.000 3.109 168 V HA 0.508 4.627 4.120 -0.001 0.000 0.317 168 V C 0.439 176.530 176.094 -0.004 0.000 1.074 168 V CA -0.976 61.322 62.300 -0.003 0.000 1.033 168 V CB 1.386 33.211 31.823 0.003 0.000 1.111 168 V HN 0.731 nan 8.190 nan 0.000 0.458 169 M N 1.241 120.835 119.600 -0.010 0.000 2.159 169 M HA 0.606 5.086 4.480 -0.001 0.000 0.293 169 M C 0.567 176.860 176.300 -0.013 0.000 1.186 169 M CA 0.825 56.113 55.300 -0.020 0.000 1.073 169 M CB 1.216 33.789 32.600 -0.045 0.000 1.419 169 M HN 1.340 nan 8.290 nan 0.000 0.490 170 G N 0.379 109.158 108.800 -0.034 0.000 2.551 170 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.604 170 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.604 170 G C -0.101 174.753 174.900 -0.076 0.000 1.116 170 G CA -0.303 44.775 45.100 -0.036 0.000 1.285 170 G HN 0.595 nan 8.290 nan 0.000 0.586 171 R N 0.673 121.074 120.500 -0.164 0.000 2.061 171 R HA -0.010 4.330 4.340 -0.001 0.000 0.230 171 R C 2.220 178.277 176.300 -0.404 0.000 1.140 171 R CA 2.743 58.644 56.100 -0.331 0.000 0.940 171 R CB -0.683 29.316 30.300 -0.502 0.000 0.839 171 R HN 0.875 nan 8.270 nan 0.000 0.429 172 H N -2.046 117.030 119.070 0.009 0.000 2.750 172 H HA 0.570 5.126 4.556 -0.001 0.000 0.263 172 H C 0.384 175.729 175.328 0.029 0.000 0.964 172 H CA 0.251 56.310 56.048 0.018 0.000 1.205 172 H CB 0.599 30.367 29.762 0.009 0.000 1.454 172 H HN 0.469 nan 8.280 nan 0.000 0.503 173 A N 0.406 123.272 122.820 0.076 0.000 2.337 173 A HA 0.606 4.926 4.320 -0.001 0.000 0.331 173 A C 1.119 178.758 177.584 0.092 0.000 1.137 173 A CA -0.227 51.863 52.037 0.089 0.000 0.807 173 A CB 0.930 19.880 19.000 -0.084 0.000 1.250 173 A HN 0.377 nan 8.150 nan 0.000 0.468 174 G N -0.067 108.819 108.800 0.142 0.000 3.453 174 G HA2 0.274 4.233 3.960 -0.001 0.000 0.263 174 G HA3 0.274 4.233 3.960 -0.001 0.000 0.263 174 G C -0.026 175.007 174.900 0.221 0.000 1.060 174 G CA 0.379 45.565 45.100 0.143 0.000 0.793 174 G HN 0.658 nan 8.290 nan 0.000 0.532 175 D N 1.106 121.656 120.400 0.250 0.000 2.097 175 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 175 D C 2.360 178.946 176.300 0.475 0.000 0.989 175 D CA 0.677 54.892 54.000 0.357 0.000 0.827 175 D CB 0.075 40.938 40.800 0.106 0.000 0.966 175 D HN 0.368 nan 8.370 nan 0.000 0.456 176 I N 1.009 121.800 120.570 0.369 0.000 2.142 176 I HA -0.272 3.898 4.170 -0.001 0.000 0.240 176 I C 2.449 178.694 176.117 0.213 0.000 1.078 176 I CA 1.193 62.650 61.300 0.262 0.000 1.343 176 I CB -0.352 37.725 38.000 0.127 0.000 1.046 176 I HN -0.022 nan 8.210 nan 0.000 0.405 177 A N 0.699 123.623 122.820 0.172 0.000 1.902 177 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 177 A C 2.262 179.966 177.584 0.199 0.000 1.181 177 A CA 1.712 53.833 52.037 0.140 0.000 0.623 177 A CB -0.838 18.218 19.000 0.092 0.000 0.818 177 A HN 0.408 nan 8.150 nan 0.000 0.443 178 L N -1.711 119.683 121.223 0.286 0.000 2.017 178 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 178 L C 2.132 179.183 176.870 0.301 0.000 1.073 178 L CA 1.914 56.935 54.840 0.301 0.000 0.745 178 L CB -0.802 41.467 42.059 0.350 0.000 0.894 178 L HN 0.543 nan 8.230 nan 0.000 0.432 179 W N -0.348 121.057 121.300 0.175 0.000 2.418 179 W HA -0.030 4.629 4.660 -0.001 0.000 0.292 179 W C 2.884 179.435 176.519 0.054 0.000 1.213 179 W CA 1.404 58.838 57.345 0.147 0.000 1.283 179 W CB -0.942 28.669 29.460 0.251 0.000 1.119 179 W HN 0.059 nan 8.180 nan 0.000 0.542 180 S N 0.019 115.870 115.700 0.252 0.000 2.359 180 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 180 S C 2.123 176.765 174.600 0.069 0.000 1.035 180 S CA 1.675 59.940 58.200 0.109 0.000 1.018 180 S CB -1.123 62.116 63.200 0.064 0.000 0.876 180 S HN 0.402 nan 8.310 nan 0.000 0.448 181 G N 1.370 110.214 108.800 0.074 0.000 2.440 181 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.218 181 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.218 181 G C 1.385 176.288 174.900 0.006 0.000 1.154 181 G CA 0.856 45.976 45.100 0.032 0.000 0.767 181 G HN 0.386 nan 8.290 nan 0.000 0.552 182 L N 1.294 122.520 121.223 0.004 0.000 2.017 182 L HA 0.156 4.496 4.340 -0.001 0.000 0.208 182 L C 3.148 180.002 176.870 -0.026 0.000 1.073 182 L CA 2.069 56.885 54.840 -0.040 0.000 0.745 182 L CB -0.766 41.236 42.059 -0.094 0.000 0.894 182 L HN 0.251 nan 8.230 nan 0.000 0.432 183 A N -1.020 121.804 122.820 0.006 0.000 1.933 183 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 183 A C 2.148 179.724 177.584 -0.014 0.000 1.175 183 A CA 1.485 53.526 52.037 0.006 0.000 0.628 183 A CB -1.275 17.749 19.000 0.040 0.000 0.814 183 A HN 0.502 nan 8.150 nan 0.000 0.444 184 G N -1.997 106.794 108.800 -0.016 0.000 2.985 184 G HA2 0.377 4.337 3.960 -0.001 0.000 0.209 184 G HA3 0.377 4.337 3.960 -0.001 0.000 0.209 184 G C 1.058 175.937 174.900 -0.036 0.000 1.165 184 G CA 0.502 45.582 45.100 -0.033 0.000 0.776 184 G HN 1.618 nan 8.290 nan 0.000 0.541 185 G N -0.556 108.228 108.800 -0.028 0.000 2.225 185 G HA2 0.123 4.082 3.960 -0.001 0.000 0.264 185 G HA3 0.123 4.082 3.960 -0.001 0.000 0.264 185 G C 0.477 175.368 174.900 -0.015 0.000 1.060 185 G CA 0.228 45.313 45.100 -0.024 0.000 0.833 185 G HN 1.294 nan 8.290 nan 0.000 0.498 186 A N -0.655 122.156 122.820 -0.015 0.000 2.425 186 A HA 0.642 4.961 4.320 -0.001 0.000 0.249 186 A C 1.166 178.742 177.584 -0.014 0.000 1.084 186 A CA 1.002 53.036 52.037 -0.006 0.000 0.781 186 A CB 0.447 19.445 19.000 -0.003 0.000 1.019 186 A HN 0.600 nan 8.150 nan 0.000 0.490 187 E N 0.567 120.767 120.200 0.000 0.000 2.112 187 E HA -0.019 4.331 4.350 -0.001 0.000 0.190 187 E C -0.292 176.297 176.600 -0.017 0.000 0.979 187 E CA 1.135 57.533 56.400 -0.003 0.000 0.814 187 E CB 0.258 29.974 29.700 0.026 0.000 0.762 187 E HN 0.663 nan 8.360 nan 0.000 0.460 188 T N 0.262 114.809 114.554 -0.012 0.000 2.991 188 T HA 0.463 4.813 4.350 -0.001 0.000 0.303 188 T C -0.832 173.854 174.700 -0.023 0.000 1.015 188 T CA -0.525 61.566 62.100 -0.015 0.000 1.007 188 T CB 1.268 70.139 68.868 0.006 0.000 1.034 188 T HN 0.000 nan 8.240 nan 0.000 0.446 189 I N 3.858 124.428 120.570 -0.001 0.000 2.410 189 I HA 0.410 4.579 4.170 -0.001 0.000 0.286 189 I C -0.597 175.571 176.117 0.086 0.000 1.009 189 I CA -0.707 60.619 61.300 0.044 0.000 1.111 189 I CB 1.545 39.604 38.000 0.098 0.000 1.262 189 I HN 0.345 nan 8.210 nan 0.000 0.443 190 L N 8.020 129.206 121.223 -0.061 0.000 2.272 190 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 190 L C -0.287 176.532 176.870 -0.085 0.000 1.045 190 L CA -0.469 54.273 54.840 -0.163 0.000 0.842 190 L CB 0.373 42.126 42.059 -0.510 0.000 1.224 190 L HN 0.542 nan 8.230 nan 0.000 0.430 191 I N 0.537 121.108 120.570 0.001 0.000 2.693 191 I HA 0.523 4.692 4.170 -0.001 0.000 0.303 191 I C -1.961 174.171 176.117 0.025 0.000 1.025 191 I CA -2.270 59.041 61.300 0.018 0.000 1.086 191 I CB 1.712 39.735 38.000 0.037 0.000 1.268 191 I HN 0.135 nan 8.210 nan 0.000 0.440 192 P HA -0.041 nan 4.420 nan 0.000 0.223 192 P C 0.737 178.069 177.300 0.053 0.000 1.151 192 P CA 1.165 64.309 63.100 0.072 0.000 0.787 192 P CB 0.144 31.897 31.700 0.088 0.000 0.788 193 E N -0.786 119.421 120.200 0.012 0.000 2.481 193 E HA 0.244 4.594 4.350 -0.001 0.000 0.195 193 E C 0.778 177.324 176.600 -0.091 0.000 1.047 193 E CA 0.090 56.474 56.400 -0.027 0.000 0.867 193 E CB -0.082 29.593 29.700 -0.042 0.000 0.858 193 E HN 0.211 nan 8.360 nan 0.000 0.513 194 A N 0.100 122.853 122.820 -0.113 0.000 2.435 194 A HA 0.693 5.013 4.320 -0.001 0.000 0.296 194 A C -0.781 176.812 177.584 0.015 0.000 1.147 194 A CA -0.146 51.802 52.037 -0.149 0.000 0.775 194 A CB 0.994 19.724 19.000 -0.451 0.000 1.340 194 A HN 0.105 nan 8.150 nan 0.000 0.427 195 D N -0.700 119.724 120.400 0.040 0.000 2.248 195 D HA 0.621 5.260 4.640 -0.001 0.000 0.246 195 D C -0.901 175.493 176.300 0.157 0.000 1.027 195 D CA -0.215 53.826 54.000 0.068 0.000 0.853 195 D CB 1.130 41.929 40.800 -0.001 0.000 1.243 195 D HN 1.187 nan 8.370 nan 0.000 0.462 196 Y N -1.232 119.112 120.300 0.074 0.000 2.536 196 Y HA 0.658 5.207 4.550 -0.001 0.000 0.347 196 Y C -0.994 174.962 175.900 0.094 0.000 1.000 196 Y CA -1.684 56.476 58.100 0.100 0.000 1.051 196 Y CB 2.076 40.607 38.460 0.118 0.000 1.259 196 Y HN 0.278 nan 8.280 nan 0.000 0.468 197 D N 2.907 123.393 120.400 0.143 0.000 2.256 197 D HA 0.178 4.817 4.640 -0.001 0.000 0.240 197 D C 0.427 176.857 176.300 0.217 0.000 1.062 197 D CA -0.520 53.517 54.000 0.062 0.000 0.832 197 D CB 2.027 42.864 40.800 0.062 0.000 1.135 197 D HN 0.873 nan 8.370 nan 0.000 0.484 198 M N 3.817 123.544 119.600 0.211 0.000 2.159 198 M HA -0.161 4.319 4.480 -0.001 0.000 0.263 198 M C 1.547 177.946 176.300 0.166 0.000 1.063 198 M CA 1.252 56.714 55.300 0.269 0.000 1.110 198 M CB -0.307 32.431 32.600 0.230 0.000 1.374 198 M HN 0.387 nan 8.290 nan 0.000 0.411 199 N N 0.819 119.582 118.700 0.105 0.000 2.091 199 N HA -0.212 4.528 4.740 -0.001 0.000 0.193 199 N C 1.389 176.948 175.510 0.082 0.000 1.021 199 N CA 2.417 55.511 53.050 0.074 0.000 0.862 199 N CB -0.702 37.814 38.487 0.050 0.000 1.018 199 N HN 0.675 nan 8.380 nan 0.000 0.429 200 D N -0.260 120.199 120.400 0.098 0.000 2.194 200 D HA 0.032 4.671 4.640 -0.001 0.000 0.204 200 D C 2.337 178.703 176.300 0.109 0.000 0.964 200 D CA 1.168 55.226 54.000 0.096 0.000 0.846 200 D CB -0.538 40.321 40.800 0.098 0.000 0.962 200 D HN 0.129 nan 8.370 nan 0.000 0.490 201 V N 1.171 121.170 119.914 0.142 0.000 2.233 201 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 201 V C 2.759 178.926 176.094 0.120 0.000 1.050 201 V CA 1.550 63.932 62.300 0.137 0.000 1.010 201 V CB -0.456 31.474 31.823 0.177 0.000 0.637 201 V HN 0.530 nan 8.190 nan 0.000 0.444 202 I N 0.662 121.302 120.570 0.116 0.000 2.151 202 I HA -0.307 3.863 4.170 -0.001 0.000 0.243 202 I C 2.737 178.912 176.117 0.095 0.000 1.080 202 I CA 2.268 63.626 61.300 0.097 0.000 1.339 202 I CB -1.752 36.285 38.000 0.062 0.000 1.039 202 I HN 0.357 nan 8.210 nan 0.000 0.409 203 A N 0.522 123.390 122.820 0.081 0.000 1.940 203 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 203 A C 2.487 180.120 177.584 0.080 0.000 1.176 203 A CA 1.736 53.817 52.037 0.073 0.000 0.631 203 A CB -0.584 18.453 19.000 0.061 0.000 0.814 203 A HN 0.313 nan 8.150 nan 0.000 0.446 204 R N -0.888 119.661 120.500 0.081 0.000 2.075 204 R HA 0.059 4.398 4.340 -0.001 0.000 0.232 204 R C 2.135 178.489 176.300 0.091 0.000 1.126 204 R CA 1.156 57.300 56.100 0.073 0.000 0.963 204 R CB -0.482 29.856 30.300 0.062 0.000 0.858 204 R HN 0.569 nan 8.270 nan 0.000 0.435 205 L N 0.995 122.288 121.223 0.118 0.000 1.990 205 L HA -0.294 4.045 4.340 -0.001 0.000 0.213 205 L C 1.959 178.953 176.870 0.208 0.000 1.072 205 L CA 1.719 56.655 54.840 0.159 0.000 0.755 205 L CB -0.194 41.986 42.059 0.200 0.000 0.889 205 L HN 0.195 nan 8.230 nan 0.000 0.432 206 K N -0.804 119.730 120.400 0.223 0.000 2.097 206 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 206 K C 2.168 178.871 176.600 0.171 0.000 1.049 206 K CA 1.163 57.590 56.287 0.233 0.000 0.933 206 K CB -0.180 32.418 32.500 0.164 0.000 0.717 206 K HN 0.244 nan 8.250 nan 0.000 0.442 207 R N 0.469 121.040 120.500 0.117 0.000 2.094 207 R HA -0.141 4.198 4.340 -0.001 0.000 0.239 207 R C 2.515 178.859 176.300 0.074 0.000 1.137 207 R CA 1.904 58.053 56.100 0.083 0.000 0.943 207 R CB -0.788 29.548 30.300 0.061 0.000 0.850 207 R HN 0.378 nan 8.270 nan 0.000 0.433 208 G N -1.144 107.696 108.800 0.067 0.000 2.418 208 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.217 208 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.217 208 G C 1.213 176.119 174.900 0.011 0.000 1.158 208 G CA 1.367 46.487 45.100 0.033 0.000 0.771 208 G HN 0.457 nan 8.290 nan 0.000 0.545 209 H N 0.398 119.438 119.070 -0.050 0.000 2.290 209 H HA -0.057 4.498 4.556 -0.001 0.000 0.298 209 H C 2.619 177.921 175.328 -0.044 0.000 1.087 209 H CA 1.912 57.897 56.048 -0.105 0.000 1.291 209 H CB 0.181 29.842 29.762 -0.167 0.000 1.369 209 H HN 0.188 nan 8.280 nan 0.000 0.492 210 E N 0.356 120.653 120.200 0.162 0.000 2.097 210 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 210 E C 2.314 178.927 176.600 0.021 0.000 1.000 210 E CA 1.261 57.720 56.400 0.098 0.000 0.804 210 E CB -0.301 29.456 29.700 0.095 0.000 0.740 210 E HN 0.579 nan 8.360 nan 0.000 0.454 211 R N -0.034 120.465 120.500 -0.002 0.000 2.193 211 R HA -0.065 4.275 4.340 -0.001 0.000 0.213 211 R C 0.921 177.186 176.300 -0.059 0.000 1.055 211 R CA 1.329 57.415 56.100 -0.023 0.000 0.995 211 R CB 0.127 30.419 30.300 -0.013 0.000 0.893 211 R HN 0.222 nan 8.270 nan 0.000 0.459 212 G N 1.494 110.227 108.800 -0.112 0.000 2.138 212 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.193 212 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.193 212 G C -0.389 174.417 174.900 -0.155 0.000 0.998 212 G CA -0.000 45.007 45.100 -0.154 0.000 0.668 212 G HN 0.343 nan 8.290 nan 0.000 0.516 213 K N 0.715 121.032 120.400 -0.138 0.000 2.491 213 K HA 0.407 4.727 4.320 -0.001 0.000 0.279 213 K C 1.939 178.430 176.600 -0.183 0.000 1.026 213 K CA 0.938 57.158 56.287 -0.111 0.000 1.070 213 K CB 0.459 32.919 32.500 -0.065 0.000 0.887 213 K HN 0.465 nan 8.250 nan 0.000 0.481 214 K N 3.401 123.692 120.400 -0.182 0.000 2.002 214 K HA -0.108 4.211 4.320 -0.001 0.000 0.209 214 K C 0.273 176.529 176.600 -0.574 0.000 1.048 214 K CA 1.742 57.806 56.287 -0.372 0.000 0.930 214 K CB -0.676 31.614 32.500 -0.349 0.000 0.714 214 K HN 0.832 nan 8.250 nan 0.000 0.438 215 H N -1.943 117.120 119.070 -0.012 0.000 2.768 215 H HA 0.595 5.151 4.556 -0.001 0.000 0.371 215 H C -1.312 174.045 175.328 0.049 0.000 1.151 215 H CA -0.894 55.187 56.048 0.056 0.000 1.165 215 H CB 2.300 32.111 29.762 0.082 0.000 1.722 215 H HN 0.126 nan 8.280 nan 0.000 0.543 216 S N 2.106 117.921 115.700 0.191 0.000 2.594 216 S HA 0.450 4.919 4.470 -0.001 0.000 0.322 216 S C -0.379 174.331 174.600 0.183 0.000 1.085 216 S CA -0.603 57.675 58.200 0.130 0.000 1.116 216 S CB -0.068 63.177 63.200 0.075 0.000 0.979 216 S HN 0.388 nan 8.310 nan 0.000 0.465 217 I N 4.341 124.999 120.570 0.148 0.000 2.354 217 I HA 0.413 4.583 4.170 -0.001 0.000 0.292 217 I C -0.896 175.264 176.117 0.071 0.000 0.989 217 I CA -0.722 60.657 61.300 0.133 0.000 1.188 217 I CB 1.227 39.275 38.000 0.081 0.000 1.342 217 I HN 0.351 nan 8.210 nan 0.000 0.457 218 I N 7.317 127.924 120.570 0.061 0.000 2.355 218 I HA 0.359 4.528 4.170 -0.001 0.000 0.288 218 I C 0.023 176.129 176.117 -0.017 0.000 0.999 218 I CA -0.963 60.343 61.300 0.009 0.000 1.163 218 I CB 1.037 39.037 38.000 -0.001 0.000 1.316 218 I HN 0.288 nan 8.210 nan 0.000 0.454 219 I N 6.880 127.430 120.570 -0.034 0.000 2.365 219 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 219 I C 0.140 176.192 176.117 -0.108 0.000 1.004 219 I CA -0.606 60.669 61.300 -0.041 0.000 1.311 219 I CB 1.588 39.583 38.000 -0.007 0.000 1.401 219 I HN 0.090 nan 8.210 nan 0.000 0.491 220 V N 5.494 125.323 119.914 -0.141 0.000 2.487 220 V HA 0.570 4.690 4.120 -0.001 0.000 0.298 220 V C 0.465 176.484 176.094 -0.124 0.000 1.028 220 V CA -0.796 61.359 62.300 -0.240 0.000 0.860 220 V CB 1.713 33.321 31.823 -0.359 0.000 0.991 220 V HN 0.906 nan 8.190 nan 0.000 0.427 221 A N 3.320 126.080 122.820 -0.100 0.000 2.371 221 A HA 0.427 4.746 4.320 -0.001 0.000 0.257 221 A C 1.223 178.787 177.584 -0.034 0.000 1.089 221 A CA 0.013 52.028 52.037 -0.037 0.000 0.794 221 A CB 0.299 19.296 19.000 -0.006 0.000 1.029 221 A HN 1.035 nan 8.150 nan 0.000 0.488 222 E N 2.044 122.235 120.200 -0.016 0.000 2.204 222 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 222 E C 1.385 177.987 176.600 0.004 0.000 0.990 222 E CA 1.188 57.587 56.400 -0.001 0.000 0.821 222 E CB -0.349 29.351 29.700 -0.001 0.000 0.750 222 E HN 0.701 nan 8.360 nan 0.000 0.477 223 G N 1.232 110.023 108.800 -0.015 0.000 2.509 223 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.218 223 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.218 223 G C 1.619 176.554 174.900 0.059 0.000 1.124 223 G CA 0.638 45.736 45.100 -0.003 0.000 0.776 223 G HN 0.214 nan 8.290 nan 0.000 0.547 224 V N 0.132 120.087 119.914 0.069 0.000 2.407 224 V HA 0.396 4.516 4.120 -0.001 0.000 0.245 224 V C 1.522 177.750 176.094 0.223 0.000 1.041 224 V CA 1.456 63.835 62.300 0.132 0.000 1.040 224 V CB -0.720 31.109 31.823 0.010 0.000 0.671 224 V HN 0.711 nan 8.190 nan 0.000 0.455 225 G N -1.051 107.862 108.800 0.189 0.000 2.343 225 G HA2 0.266 4.226 3.960 -0.001 0.000 0.289 225 G HA3 0.266 4.226 3.960 -0.001 0.000 0.289 225 G C -0.982 174.055 174.900 0.228 0.000 1.295 225 G CA 0.105 45.365 45.100 0.266 0.000 0.869 225 G HN 0.173 nan 8.290 nan 0.000 0.522 226 S N -0.685 115.163 115.700 0.246 0.000 2.562 226 S HA 0.533 5.002 4.470 -0.001 0.000 0.275 226 S C 1.701 176.468 174.600 0.280 0.000 1.281 226 S CA 0.837 59.151 58.200 0.189 0.000 1.045 226 S CB 0.967 64.240 63.200 0.121 0.000 0.962 226 S HN 1.817 nan 8.310 nan 0.000 0.503 227 G N 3.248 112.146 108.800 0.164 0.000 2.402 227 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.216 227 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.216 227 G C 1.349 176.346 174.900 0.161 0.000 1.162 227 G CA 1.004 46.194 45.100 0.151 0.000 0.777 227 G HN 0.667 nan 8.290 nan 0.000 0.539 228 V N 1.861 121.844 119.914 0.115 0.000 2.250 228 V HA -0.247 3.873 4.120 -0.001 0.000 0.250 228 V C 2.574 178.716 176.094 0.080 0.000 1.060 228 V CA 2.372 64.723 62.300 0.085 0.000 1.030 228 V CB -0.497 31.363 31.823 0.061 0.000 0.643 228 V HN 0.317 nan 8.190 nan 0.000 0.445 229 D N -0.690 119.755 120.400 0.075 0.000 2.117 229 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 229 D C 2.052 178.328 176.300 -0.040 0.000 0.982 229 D CA 1.231 55.230 54.000 -0.001 0.000 0.828 229 D CB -0.354 40.416 40.800 -0.051 0.000 0.967 229 D HN 0.447 nan 8.370 nan 0.000 0.464 230 F N 1.620 121.582 119.950 0.019 0.000 2.102 230 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 230 F C 2.651 178.462 175.800 0.018 0.000 1.105 230 F CA 1.472 59.482 58.000 0.016 0.000 1.239 230 F CB -0.761 38.236 39.000 -0.005 0.000 0.991 230 F HN 0.010 nan 8.300 nan 0.000 0.474 231 G N -0.492 108.424 108.800 0.193 0.000 2.446 231 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 231 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 231 G C 1.866 176.806 174.900 0.066 0.000 1.168 231 G CA 0.739 45.907 45.100 0.113 0.000 0.771 231 G HN 0.157 nan 8.290 nan 0.000 0.551 232 R N 0.109 120.635 120.500 0.043 0.000 2.097 232 R HA -0.150 4.190 4.340 -0.001 0.000 0.236 232 R C 2.872 179.172 176.300 -0.000 0.000 1.135 232 R CA 2.172 58.281 56.100 0.014 0.000 0.934 232 R CB -0.440 29.859 30.300 -0.000 0.000 0.846 232 R HN 0.515 nan 8.270 nan 0.000 0.431 233 Q N -0.157 119.633 119.800 -0.017 0.000 2.084 233 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 233 Q C 2.279 178.284 176.000 0.008 0.000 0.978 233 Q CA 1.585 57.371 55.803 -0.028 0.000 0.844 233 Q CB -0.157 28.527 28.738 -0.089 0.000 0.898 233 Q HN 0.395 nan 8.270 nan 0.000 0.426 234 I N 0.700 121.302 120.570 0.054 0.000 2.099 234 I HA -0.362 3.808 4.170 -0.001 0.000 0.239 234 I C 2.723 178.856 176.117 0.027 0.000 1.066 234 I CA 1.508 62.849 61.300 0.069 0.000 1.324 234 I CB -0.364 37.706 38.000 0.117 0.000 1.037 234 I HN 0.294 nan 8.210 nan 0.000 0.401 235 Q N 0.925 120.742 119.800 0.030 0.000 1.998 235 Q HA -0.325 4.015 4.340 -0.001 0.000 0.209 235 Q C 2.115 178.093 176.000 -0.036 0.000 1.002 235 Q CA 2.424 58.232 55.803 0.008 0.000 0.858 235 Q CB -0.117 28.632 28.738 0.018 0.000 0.932 235 Q HN 0.440 nan 8.270 nan 0.000 0.416 236 E N -0.465 119.716 120.200 -0.031 0.000 2.086 236 E HA -0.275 4.075 4.350 -0.001 0.000 0.200 236 E C 1.848 178.407 176.600 -0.068 0.000 1.012 236 E CA 1.318 57.691 56.400 -0.045 0.000 0.812 236 E CB -0.246 29.434 29.700 -0.033 0.000 0.743 236 E HN 0.528 nan 8.360 nan 0.000 0.453 237 A N 0.332 123.112 122.820 -0.067 0.000 1.969 237 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 237 A C 2.314 179.807 177.584 -0.152 0.000 1.169 237 A CA 2.061 54.049 52.037 -0.081 0.000 0.635 237 A CB -0.540 18.433 19.000 -0.044 0.000 0.810 237 A HN 0.432 nan 8.150 nan 0.000 0.445 238 T N -5.805 108.609 114.554 -0.233 0.000 3.038 238 T HA 0.420 4.769 4.350 -0.001 0.000 0.244 238 T C 1.553 175.889 174.700 -0.607 0.000 1.016 238 T CA 1.155 62.955 62.100 -0.499 0.000 1.098 238 T CB 0.063 68.532 68.868 -0.664 0.000 0.954 238 T HN 1.654 nan 8.240 nan 0.000 0.469 239 G N 1.339 109.924 108.800 -0.357 0.000 2.157 239 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.248 239 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.248 239 G C -0.215 174.617 174.900 -0.114 0.000 0.979 239 G CA -0.151 44.811 45.100 -0.230 0.000 0.650 239 G HN 0.494 nan 8.290 nan 0.000 0.529 240 F N 1.616 121.539 119.950 -0.045 0.000 2.427 240 F HA 0.537 5.064 4.527 -0.001 0.000 0.352 240 F C 0.884 176.669 175.800 -0.025 0.000 1.100 240 F CA -1.798 56.178 58.000 -0.039 0.000 1.191 240 F CB 0.770 39.739 39.000 -0.052 0.000 1.128 240 F HN -0.091 nan 8.300 nan 0.000 0.533 241 E N 1.653 121.965 120.200 0.187 0.000 2.480 241 E HA 0.068 4.418 4.350 -0.001 0.000 0.258 241 E C -0.265 176.341 176.600 0.011 0.000 0.984 241 E CA 0.295 56.750 56.400 0.092 0.000 0.930 241 E CB 0.336 30.107 29.700 0.119 0.000 0.936 241 E HN 0.446 nan 8.360 nan 0.000 0.466 242 T N 5.217 119.769 114.554 -0.004 0.000 2.792 242 T HA 0.419 4.768 4.350 -0.001 0.000 0.280 242 T C -0.087 174.573 174.700 -0.067 0.000 0.990 242 T CA -0.836 61.231 62.100 -0.055 0.000 0.960 242 T CB 0.972 69.848 68.868 0.013 0.000 0.939 242 T HN 0.037 nan 8.240 nan 0.000 0.439 243 R N 2.371 122.778 120.500 -0.155 0.000 2.445 243 R HA 0.655 4.994 4.340 -0.001 0.000 0.308 243 R C -1.024 175.319 176.300 0.073 0.000 0.961 243 R CA -0.710 55.378 56.100 -0.020 0.000 0.862 243 R CB 1.723 32.039 30.300 0.026 0.000 1.144 243 R HN 0.393 nan 8.270 nan 0.000 0.447 244 V N 2.463 122.431 119.914 0.090 0.000 2.495 244 V HA 0.445 4.564 4.120 -0.001 0.000 0.298 244 V C 0.048 176.197 176.094 0.092 0.000 1.031 244 V CA -0.573 61.783 62.300 0.093 0.000 0.871 244 V CB 2.123 33.991 31.823 0.075 0.000 0.988 244 V HN 0.685 nan 8.190 nan 0.000 0.432 245 T N 4.072 118.678 114.554 0.087 0.000 2.807 245 T HA 0.574 4.923 4.350 -0.001 0.000 0.279 245 T C -0.534 174.196 174.700 0.048 0.000 0.993 245 T CA -0.384 61.754 62.100 0.063 0.000 0.970 245 T CB 1.688 70.588 68.868 0.054 0.000 0.950 245 T HN 0.340 nan 8.240 nan 0.000 0.441 246 V N 5.306 125.245 119.914 0.041 0.000 2.325 246 V HA 0.251 4.370 4.120 -0.001 0.000 0.280 246 V C 1.049 177.162 176.094 0.033 0.000 1.016 246 V CA -0.413 61.910 62.300 0.038 0.000 0.818 246 V CB 0.894 32.743 31.823 0.043 0.000 1.019 246 V HN 0.854 nan 8.190 nan 0.000 0.434 247 L N 3.581 124.819 121.223 0.025 0.000 2.093 247 L HA 0.160 4.499 4.340 -0.001 0.000 0.208 247 L C 1.951 178.844 176.870 0.039 0.000 1.085 247 L CA 1.575 56.428 54.840 0.021 0.000 0.755 247 L CB -0.586 41.476 42.059 0.004 0.000 0.904 247 L HN 0.911 nan 8.230 nan 0.000 0.435 248 G N -0.277 108.554 108.800 0.051 0.000 2.596 248 G HA2 -0.425 3.535 3.960 -0.001 0.000 0.295 248 G HA3 -0.425 3.535 3.960 -0.001 0.000 0.295 248 G C 0.377 175.344 174.900 0.111 0.000 1.240 248 G CA 0.804 45.967 45.100 0.104 0.000 0.985 248 G HN 0.408 nan 8.290 nan 0.000 0.555 249 H N 0.199 119.267 119.070 -0.004 0.000 2.567 249 H HA 0.209 4.765 4.556 -0.001 0.000 0.276 249 H C 2.559 177.881 175.328 -0.010 0.000 1.016 249 H CA 0.952 56.996 56.048 -0.006 0.000 1.186 249 H CB -0.209 29.552 29.762 -0.002 0.000 1.351 249 H HN 0.313 nan 8.280 nan 0.000 0.605 250 V N 0.181 120.132 119.914 0.062 0.000 2.332 250 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 250 V C 2.017 178.098 176.094 -0.022 0.000 1.055 250 V CA 1.932 64.242 62.300 0.016 0.000 1.038 250 V CB -0.304 31.526 31.823 0.012 0.000 0.651 250 V HN 0.528 nan 8.190 nan 0.000 0.450 251 Q N -0.745 119.029 119.800 -0.043 0.000 2.291 251 Q HA -0.142 4.197 4.340 -0.001 0.000 0.206 251 Q C 2.299 178.246 176.000 -0.089 0.000 0.976 251 Q CA 1.086 56.847 55.803 -0.069 0.000 0.875 251 Q CB -0.129 28.566 28.738 -0.072 0.000 0.927 251 Q HN 0.590 nan 8.270 nan 0.000 0.450 252 R N -0.314 120.119 120.500 -0.112 0.000 2.246 252 R HA 0.099 4.439 4.340 -0.001 0.000 0.199 252 R C 0.917 177.181 176.300 -0.059 0.000 0.984 252 R CA 0.547 56.583 56.100 -0.106 0.000 1.015 252 R CB 0.301 30.506 30.300 -0.157 0.000 0.930 252 R HN 0.098 nan 8.270 nan 0.000 0.475 253 G N -0.265 108.511 108.800 -0.040 0.000 2.642 253 G HA2 0.553 4.512 3.960 -0.001 0.000 0.291 253 G HA3 0.553 4.512 3.960 -0.001 0.000 0.291 253 G C -0.308 174.569 174.900 -0.038 0.000 1.345 253 G CA 0.035 45.118 45.100 -0.027 0.000 1.043 253 G HN 0.309 nan 8.290 nan 0.000 0.528 254 G N -1.795 106.982 108.800 -0.038 0.000 2.619 254 G HA2 0.307 4.266 3.960 -0.001 0.000 0.686 254 G HA3 0.307 4.266 3.960 -0.001 0.000 0.686 254 G C -0.037 174.832 174.900 -0.052 0.000 1.256 254 G CA 0.167 45.241 45.100 -0.044 0.000 0.826 254 G HN 1.537 nan 8.290 nan 0.000 0.619 255 S N 1.622 117.291 115.700 -0.052 0.000 2.548 255 S HA 0.623 5.093 4.470 -0.001 0.000 0.277 255 S C -1.401 173.176 174.600 -0.038 0.000 1.315 255 S CA -0.476 57.694 58.200 -0.050 0.000 1.050 255 S CB 0.575 63.754 63.200 -0.035 0.000 0.918 255 S HN 0.659 nan 8.310 nan 0.000 0.497 256 P HA 0.127 nan 4.420 nan 0.000 0.268 256 P C 0.273 177.560 177.300 -0.022 0.000 1.205 256 P CA -0.256 62.829 63.100 -0.025 0.000 0.771 256 P CB 0.114 31.807 31.700 -0.011 0.000 0.858 257 T N -0.816 113.716 114.554 -0.037 0.000 2.689 257 T HA 0.318 4.667 4.350 -0.001 0.000 0.308 257 T C 1.549 176.242 174.700 -0.013 0.000 1.021 257 T CA 0.087 62.157 62.100 -0.050 0.000 0.973 257 T CB -0.035 68.773 68.868 -0.099 0.000 1.113 257 T HN 0.361 nan 8.240 nan 0.000 0.522 258 A N 0.135 122.938 122.820 -0.029 0.000 1.877 258 A HA 0.072 4.392 4.320 -0.001 0.000 0.216 258 A C 2.124 179.807 177.584 0.165 0.000 1.186 258 A CA 1.188 53.247 52.037 0.037 0.000 0.620 258 A CB -1.186 17.814 19.000 0.001 0.000 0.822 258 A HN 0.730 nan 8.150 nan 0.000 0.443 259 F N 0.883 120.796 119.950 -0.061 0.000 2.095 259 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 259 F C 2.160 177.923 175.800 -0.061 0.000 1.104 259 F CA 1.320 59.275 58.000 -0.076 0.000 1.232 259 F CB -1.182 37.744 39.000 -0.124 0.000 0.987 259 F HN 0.255 nan 8.300 nan 0.000 0.475 260 D N -0.291 120.180 120.400 0.118 0.000 2.182 260 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 260 D C 2.441 178.767 176.300 0.043 0.000 0.986 260 D CA 0.978 55.013 54.000 0.058 0.000 0.847 260 D CB -0.237 40.578 40.800 0.025 0.000 0.942 260 D HN 0.259 nan 8.370 nan 0.000 0.467 261 R N -0.014 120.513 120.500 0.044 0.000 2.073 261 R HA -0.020 4.320 4.340 -0.001 0.000 0.229 261 R C 2.420 178.737 176.300 0.029 0.000 1.120 261 R CA 0.505 56.624 56.100 0.032 0.000 0.967 261 R CB -0.207 30.113 30.300 0.033 0.000 0.862 261 R HN 0.048 nan 8.270 nan 0.000 0.436 262 V N 1.310 121.249 119.914 0.041 0.000 2.307 262 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 262 V C 2.177 178.270 176.094 -0.001 0.000 1.045 262 V CA 1.506 63.817 62.300 0.018 0.000 1.024 262 V CB -0.451 31.383 31.823 0.018 0.000 0.651 262 V HN 0.232 nan 8.190 nan 0.000 0.449 263 L N 0.871 122.094 121.223 0.000 0.000 2.012 263 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 263 L C 2.455 179.334 176.870 0.015 0.000 1.073 263 L CA 2.441 57.283 54.840 0.003 0.000 0.748 263 L CB -0.799 41.270 42.059 0.017 0.000 0.891 263 L HN 0.231 nan 8.230 nan 0.000 0.431 264 A N -1.620 121.212 122.820 0.018 0.000 1.933 264 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 264 A C 2.388 179.976 177.584 0.006 0.000 1.175 264 A CA 1.939 53.985 52.037 0.014 0.000 0.628 264 A CB -0.943 18.063 19.000 0.010 0.000 0.814 264 A HN 0.531 nan 8.150 nan 0.000 0.444 265 S N -0.438 115.263 115.700 0.001 0.000 2.353 265 S HA -0.183 4.286 4.470 -0.001 0.000 0.222 265 S C 2.137 176.732 174.600 -0.009 0.000 1.035 265 S CA 1.628 59.825 58.200 -0.006 0.000 1.025 265 S CB -0.315 62.880 63.200 -0.009 0.000 0.902 265 S HN 0.636 nan 8.310 nan 0.000 0.440 266 R N 0.303 120.798 120.500 -0.009 0.000 2.070 266 R HA -0.015 4.325 4.340 -0.001 0.000 0.233 266 R C 2.222 178.521 176.300 -0.002 0.000 1.137 266 R CA 1.105 57.200 56.100 -0.010 0.000 0.945 266 R CB -0.608 29.684 30.300 -0.013 0.000 0.845 266 R HN 0.219 nan 8.270 nan 0.000 0.430 267 L N 0.086 121.312 121.223 0.006 0.000 2.042 267 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 267 L C 2.410 179.287 176.870 0.013 0.000 1.076 267 L CA 2.098 56.946 54.840 0.014 0.000 0.749 267 L CB -1.145 40.931 42.059 0.029 0.000 0.893 267 L HN 0.335 nan 8.230 nan 0.000 0.432 268 G N -1.625 107.181 108.800 0.010 0.000 2.402 268 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 268 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 268 G C 1.687 176.594 174.900 0.012 0.000 1.162 268 G CA 0.759 45.865 45.100 0.009 0.000 0.777 268 G HN 0.508 nan 8.290 nan 0.000 0.539 269 A N 0.808 123.633 122.820 0.010 0.000 1.902 269 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 269 A C 2.341 179.938 177.584 0.022 0.000 1.181 269 A CA 2.104 54.151 52.037 0.018 0.000 0.623 269 A CB -0.411 18.590 19.000 0.001 0.000 0.818 269 A HN 0.297 nan 8.150 nan 0.000 0.443 270 R N 0.194 120.699 120.500 0.008 0.000 2.105 270 R HA -0.067 4.272 4.340 -0.001 0.000 0.239 270 R C 2.154 178.452 176.300 -0.002 0.000 1.135 270 R CA 1.858 57.958 56.100 -0.000 0.000 0.967 270 R CB -0.886 29.408 30.300 -0.009 0.000 0.861 270 R HN 0.424 nan 8.270 nan 0.000 0.442 271 A N -0.485 122.337 122.820 0.003 0.000 1.908 271 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 271 A C 2.317 179.907 177.584 0.009 0.000 1.181 271 A CA 1.886 53.925 52.037 0.004 0.000 0.627 271 A CB -0.725 18.281 19.000 0.010 0.000 0.818 271 A HN 0.192 nan 8.150 nan 0.000 0.445 272 V N -0.281 119.646 119.914 0.022 0.000 2.427 272 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 272 V C 2.395 178.493 176.094 0.006 0.000 1.051 272 V CA 2.139 64.459 62.300 0.033 0.000 1.048 272 V CB -0.758 31.106 31.823 0.069 0.000 0.666 272 V HN 0.633 nan 8.190 nan 0.000 0.456 273 E N 0.074 120.271 120.200 -0.006 0.000 2.038 273 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 273 E C 2.242 178.815 176.600 -0.044 0.000 1.000 273 E CA 1.578 57.954 56.400 -0.041 0.000 0.803 273 E CB -0.214 29.473 29.700 -0.023 0.000 0.750 273 E HN 0.498 nan 8.360 nan 0.000 0.448 274 L N 0.514 121.719 121.223 -0.029 0.000 2.042 274 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 274 L C 2.524 179.379 176.870 -0.025 0.000 1.076 274 L CA 0.880 55.703 54.840 -0.029 0.000 0.749 274 L CB -0.410 41.633 42.059 -0.027 0.000 0.893 274 L HN 0.217 nan 8.230 nan 0.000 0.432 275 L N -0.557 120.656 121.223 -0.016 0.000 2.093 275 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 275 L C 2.374 179.231 176.870 -0.020 0.000 1.085 275 L CA 1.043 55.878 54.840 -0.009 0.000 0.755 275 L CB -0.245 41.820 42.059 0.010 0.000 0.904 275 L HN 0.294 nan 8.230 nan 0.000 0.435 276 L N -0.139 121.063 121.223 -0.035 0.000 2.395 276 L HA -0.095 4.244 4.340 -0.001 0.000 0.218 276 L C 2.022 178.858 176.870 -0.057 0.000 1.130 276 L CA 0.620 55.429 54.840 -0.052 0.000 0.826 276 L CB -0.301 41.701 42.059 -0.095 0.000 0.941 276 L HN 0.443 nan 8.230 nan 0.000 0.451 277 E N -0.041 120.128 120.200 -0.051 0.000 2.444 277 E HA 0.105 4.455 4.350 -0.001 0.000 0.191 277 E C 1.196 177.775 176.600 -0.034 0.000 1.041 277 E CA 0.556 56.930 56.400 -0.043 0.000 0.883 277 E CB 0.358 30.032 29.700 -0.044 0.000 1.024 277 E HN 0.282 nan 8.360 nan 0.000 0.470 278 G N 1.745 110.526 108.800 -0.032 0.000 2.184 278 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 278 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 278 G C 0.171 175.055 174.900 -0.027 0.000 0.975 278 G CA 0.411 45.493 45.100 -0.031 0.000 0.642 278 G HN 0.264 nan 8.290 nan 0.000 0.536 279 K N 0.507 120.893 120.400 -0.024 0.000 2.219 279 K HA 0.555 4.875 4.320 -0.001 0.000 0.258 279 K C 0.521 177.111 176.600 -0.015 0.000 1.008 279 K CA 0.458 56.733 56.287 -0.020 0.000 0.928 279 K CB 1.279 33.765 32.500 -0.024 0.000 0.983 279 K HN 0.865 nan 8.250 nan 0.000 0.484 280 G N -1.732 107.063 108.800 -0.010 0.000 2.616 280 G HA2 0.421 4.381 3.960 -0.001 0.000 0.294 280 G HA3 0.421 4.381 3.960 -0.001 0.000 0.294 280 G C 0.138 175.040 174.900 0.004 0.000 1.489 280 G CA 0.023 45.126 45.100 0.004 0.000 0.836 280 G HN 0.668 nan 8.290 nan 0.000 0.527 281 G N -0.128 108.678 108.800 0.009 0.000 2.159 281 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.256 281 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.256 281 G C 0.435 175.320 174.900 -0.024 0.000 0.977 281 G CA 0.774 45.875 45.100 0.001 0.000 0.652 281 G HN 0.812 nan 8.290 nan 0.000 0.531 282 R N -0.338 120.138 120.500 -0.041 0.000 2.828 282 R HA 0.776 5.116 4.340 -0.001 0.000 0.264 282 R C 0.211 176.442 176.300 -0.116 0.000 1.022 282 R CA -0.064 56.001 56.100 -0.058 0.000 1.021 282 R CB 1.135 31.408 30.300 -0.045 0.000 1.163 282 R HN 0.837 nan 8.270 nan 0.000 0.494 283 C N -0.972 118.259 119.300 -0.115 0.000 2.482 283 C HA 0.665 5.124 4.460 -0.001 0.000 0.317 283 C C 0.714 175.679 174.990 -0.042 0.000 1.197 283 C CA -1.044 57.882 59.018 -0.153 0.000 1.432 283 C CB 0.567 28.094 27.740 -0.355 0.000 2.062 283 C HN 0.715 nan 8.230 nan 0.000 0.471 284 V N 2.251 122.156 119.914 -0.014 0.000 3.214 284 V HA 1.037 5.156 4.120 -0.001 0.000 0.306 284 V C 0.428 176.551 176.094 0.049 0.000 1.078 284 V CA 0.845 63.139 62.300 -0.011 0.000 1.077 284 V CB 0.845 32.664 31.823 -0.006 0.000 1.121 284 V HN 1.882 nan 8.190 nan 0.000 0.468 285 G N 0.672 109.486 108.800 0.024 0.000 2.495 285 G HA2 0.550 4.509 3.960 -0.001 0.000 0.294 285 G HA3 0.550 4.509 3.960 -0.001 0.000 0.294 285 G C -1.813 173.112 174.900 0.041 0.000 1.397 285 G CA -0.327 44.813 45.100 0.067 0.000 0.790 285 G HN 1.276 nan 8.290 nan 0.000 0.486 286 I N 0.203 120.809 120.570 0.060 0.000 2.439 286 I HA 0.589 4.758 4.170 -0.001 0.000 0.283 286 I C -0.890 175.256 176.117 0.047 0.000 1.023 286 I CA -0.517 60.820 61.300 0.060 0.000 1.100 286 I CB 1.516 39.575 38.000 0.098 0.000 1.238 286 I HN 0.471 nan 8.210 nan 0.000 0.445 287 Q N 5.421 125.246 119.800 0.041 0.000 2.323 287 Q HA 0.421 4.761 4.340 -0.001 0.000 0.271 287 Q C -0.460 175.558 176.000 0.031 0.000 1.048 287 Q CA -0.788 55.032 55.803 0.030 0.000 0.792 287 Q CB 1.922 30.700 28.738 0.067 0.000 1.280 287 Q HN 0.782 nan 8.270 nan 0.000 0.441 288 N N 2.199 120.915 118.700 0.026 0.000 2.725 288 N HA -0.252 4.487 4.740 -0.001 0.000 0.251 288 N C -0.794 174.744 175.510 0.046 0.000 1.031 288 N CA 0.518 53.590 53.050 0.037 0.000 0.720 288 N CB -0.890 37.614 38.487 0.028 0.000 0.930 288 N HN 0.761 nan 8.380 nan 0.000 0.543 289 N N -0.392 118.347 118.700 0.065 0.000 2.727 289 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 289 N C -1.217 174.311 175.510 0.029 0.000 1.048 289 N CA 1.511 54.594 53.050 0.056 0.000 0.714 289 N CB -0.469 38.048 38.487 0.050 0.000 0.959 289 N HN 0.726 nan 8.380 nan 0.000 0.544 290 Q N -0.542 119.273 119.800 0.026 0.000 2.340 290 Q HA 0.467 4.807 4.340 -0.001 0.000 0.276 290 Q C -0.625 175.377 176.000 0.004 0.000 1.048 290 Q CA -0.733 55.076 55.803 0.010 0.000 0.832 290 Q CB 1.516 30.259 28.738 0.009 0.000 1.373 290 Q HN 0.209 nan 8.270 nan 0.000 0.409 291 L N 3.185 124.403 121.223 -0.007 0.000 2.410 291 L HA 0.345 4.684 4.340 -0.001 0.000 0.273 291 L C -0.052 176.794 176.870 -0.040 0.000 1.144 291 L CA -0.293 54.537 54.840 -0.017 0.000 0.863 291 L CB 0.114 42.162 42.059 -0.019 0.000 1.140 291 L HN 0.430 nan 8.230 nan 0.000 0.463 292 V N 0.361 120.233 119.914 -0.069 0.000 3.126 292 V HA 0.851 4.970 4.120 -0.001 0.000 0.314 292 V C -1.156 174.782 176.094 -0.261 0.000 1.138 292 V CA -0.907 61.301 62.300 -0.153 0.000 1.034 292 V CB 2.320 34.045 31.823 -0.164 0.000 1.075 292 V HN 0.826 nan 8.190 nan 0.000 0.442 293 D N -0.909 119.253 120.400 -0.396 0.000 2.947 293 D HA 0.618 5.258 4.640 -0.001 0.000 0.224 293 D C -1.093 174.917 176.300 -0.484 0.000 1.230 293 D CA -0.485 53.295 54.000 -0.366 0.000 0.871 293 D CB 1.557 42.259 40.800 -0.164 0.000 1.671 293 D HN 0.751 nan 8.370 nan 0.000 0.507 294 H N 0.250 119.314 119.070 -0.011 0.000 2.894 294 H HA 0.407 4.962 4.556 -0.001 0.000 0.368 294 H C -1.069 174.245 175.328 -0.023 0.000 1.181 294 H CA -0.806 55.237 56.048 -0.009 0.000 1.146 294 H CB 1.738 31.502 29.762 0.004 0.000 1.839 294 H HN 0.660 nan 8.280 nan 0.000 0.557 295 D N 0.249 120.729 120.400 0.134 0.000 2.424 295 D HA 0.051 4.691 4.640 -0.001 0.000 0.244 295 D C 1.221 177.552 176.300 0.052 0.000 1.134 295 D CA -0.116 53.918 54.000 0.057 0.000 0.881 295 D CB 0.767 41.593 40.800 0.042 0.000 1.191 295 D HN 0.405 nan 8.370 nan 0.000 0.445 296 I N 3.229 123.800 120.570 0.002 0.000 2.099 296 I HA -0.285 3.884 4.170 -0.001 0.000 0.239 296 I C 2.383 178.519 176.117 0.031 0.000 1.066 296 I CA 1.449 62.738 61.300 -0.019 0.000 1.324 296 I CB -0.428 37.529 38.000 -0.073 0.000 1.037 296 I HN 0.620 nan 8.210 nan 0.000 0.401 297 A N 0.257 123.094 122.820 0.027 0.000 1.917 297 A HA -0.319 4.001 4.320 -0.001 0.000 0.219 297 A C 2.289 179.887 177.584 0.024 0.000 1.182 297 A CA 2.369 54.424 52.037 0.029 0.000 0.633 297 A CB -0.770 18.242 19.000 0.021 0.000 0.819 297 A HN 0.561 nan 8.150 nan 0.000 0.448 298 E N -0.358 119.854 120.200 0.020 0.000 2.072 298 E HA -0.029 4.321 4.350 -0.001 0.000 0.191 298 E C 2.122 178.714 176.600 -0.014 0.000 0.985 298 E CA 1.069 57.472 56.400 0.005 0.000 0.801 298 E CB -0.320 29.386 29.700 0.010 0.000 0.750 298 E HN 0.512 nan 8.360 nan 0.000 0.452 299 A N 1.222 124.043 122.820 0.001 0.000 1.865 299 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 299 A C 2.190 179.790 177.584 0.026 0.000 1.191 299 A CA 1.553 53.579 52.037 -0.018 0.000 0.623 299 A CB -0.911 18.138 19.000 0.082 0.000 0.826 299 A HN 0.365 nan 8.150 nan 0.000 0.444 300 L N -0.657 120.609 121.223 0.072 0.000 2.450 300 L HA -0.004 4.335 4.340 -0.001 0.000 0.224 300 L C 1.714 178.603 176.870 0.032 0.000 1.149 300 L CA 0.121 55.005 54.840 0.074 0.000 0.816 300 L CB -0.963 41.157 42.059 0.101 0.000 0.932 300 L HN 0.465 nan 8.230 nan 0.000 0.449 304 K N -0.344 120.047 120.400 -0.014 0.000 2.221 304 K HA 0.462 4.782 4.320 -0.001 0.000 0.258 304 K C -0.784 175.819 176.600 0.004 0.000 0.944 304 K CA -0.653 55.635 56.287 0.002 0.000 0.823 304 K CB 1.003 33.497 32.500 -0.009 0.000 1.113 304 K HN 0.735 nan 8.250 nan 0.000 0.431 305 H N 1.017 120.063 119.070 -0.040 0.000 2.722 305 H HA 0.458 5.013 4.556 -0.001 0.000 0.328 305 H C 0.152 175.461 175.328 -0.032 0.000 1.067 305 H CA 1.129 57.150 56.048 -0.045 0.000 1.447 305 H CB 0.823 30.557 29.762 -0.046 0.000 1.469 305 H HN 0.779 nan 8.280 nan 0.000 0.544 306 T N 4.079 118.239 114.554 -0.657 0.000 2.906 306 T HA 0.491 4.841 4.350 -0.001 0.000 0.295 306 T C -0.033 174.384 174.700 -0.471 0.000 1.061 306 T CA -0.842 61.018 62.100 -0.401 0.000 1.000 306 T CB 1.239 69.984 68.868 -0.205 0.000 1.103 306 T HN 0.616 nan 8.240 nan 0.000 0.486 307 I N -1.645 118.802 120.570 -0.206 0.000 2.924 307 I HA 0.619 4.789 4.170 -0.001 0.000 0.316 307 I C -0.241 175.858 176.117 -0.029 0.000 1.014 307 I CA -0.834 60.426 61.300 -0.068 0.000 1.106 307 I CB 0.750 38.782 38.000 0.052 0.000 1.311 307 I HN 0.467 nan 8.210 nan 0.000 0.502 308 D N 2.501 122.924 120.400 0.039 0.000 2.402 308 D HA 0.047 4.686 4.640 -0.001 0.000 0.235 308 D C 0.733 177.070 176.300 0.061 0.000 1.226 308 D CA 0.039 54.063 54.000 0.040 0.000 0.918 308 D CB 0.948 41.779 40.800 0.052 0.000 1.043 308 D HN 0.532 nan 8.370 nan 0.000 0.506 309 Q N 2.709 122.535 119.800 0.043 0.000 2.096 309 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 309 Q C 1.808 177.863 176.000 0.093 0.000 0.982 309 Q CA 0.900 56.748 55.803 0.075 0.000 0.850 309 Q CB -0.006 28.755 28.738 0.038 0.000 0.901 309 Q HN 0.453 nan 8.270 nan 0.000 0.422 310 R N 0.725 121.254 120.500 0.048 0.000 2.080 310 R HA -0.072 4.268 4.340 -0.001 0.000 0.236 310 R C 2.187 178.497 176.300 0.017 0.000 1.137 310 R CA 1.480 57.597 56.100 0.028 0.000 0.943 310 R CB -0.566 29.739 30.300 0.007 0.000 0.846 310 R HN 0.324 nan 8.270 nan 0.000 0.431 311 M N -1.003 118.597 119.600 0.001 0.000 2.108 311 M HA -0.246 4.234 4.480 -0.001 0.000 0.261 311 M C 2.112 178.415 176.300 0.006 0.000 1.066 311 M CA 1.760 57.034 55.300 -0.044 0.000 1.107 311 M CB -0.496 32.035 32.600 -0.114 0.000 1.356 311 M HN 0.130 nan 8.290 nan 0.000 0.406 312 Y N 0.506 120.788 120.300 -0.030 0.000 2.181 312 Y HA -0.234 4.315 4.550 -0.001 0.000 0.288 312 Y C 2.326 178.223 175.900 -0.006 0.000 1.146 312 Y CA 1.667 59.763 58.100 -0.006 0.000 1.164 312 Y CB -0.380 38.090 38.460 0.016 0.000 0.982 312 Y HN 0.197 nan 8.280 nan 0.000 0.515 313 A N -0.123 122.735 122.820 0.064 0.000 1.858 313 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 313 A C 2.150 179.687 177.584 -0.079 0.000 1.190 313 A CA 1.708 53.741 52.037 -0.007 0.000 0.617 313 A CB -1.302 17.724 19.000 0.043 0.000 0.827 313 A HN 0.492 nan 8.150 nan 0.000 0.443 314 L N 1.074 122.257 121.223 -0.066 0.000 2.081 314 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 314 L C 2.803 179.608 176.870 -0.108 0.000 1.080 314 L CA 2.782 57.575 54.840 -0.078 0.000 0.754 314 L CB -0.720 41.295 42.059 -0.073 0.000 0.893 314 L HN 0.571 nan 8.230 nan 0.000 0.433 315 S N -1.272 114.335 115.700 -0.155 0.000 2.399 315 S HA -0.206 4.263 4.470 -0.001 0.000 0.231 315 S C 1.904 176.396 174.600 -0.180 0.000 1.022 315 S CA 1.111 59.208 58.200 -0.171 0.000 0.983 315 S CB -0.545 62.535 63.200 -0.199 0.000 0.803 315 S HN 0.563 nan 8.310 nan 0.000 0.480 316 K N 1.303 121.573 120.400 -0.217 0.000 2.155 316 K HA -0.017 4.302 4.320 -0.001 0.000 0.203 316 K C 2.141 178.691 176.600 -0.083 0.000 1.052 316 K CA 1.369 57.567 56.287 -0.147 0.000 0.948 316 K CB -0.216 32.198 32.500 -0.143 0.000 0.728 316 K HN 0.683 nan 8.250 nan 0.000 0.448 317 E N 1.153 121.310 120.200 -0.072 0.000 2.152 317 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 317 E C 1.833 178.409 176.600 -0.040 0.000 0.983 317 E CA 0.659 57.032 56.400 -0.045 0.000 0.818 317 E CB -0.114 29.564 29.700 -0.036 0.000 0.758 317 E HN 0.233 nan 8.360 nan 0.000 0.467 318 L N 0.455 121.649 121.223 -0.049 0.000 2.558 318 L HA 0.094 4.434 4.340 -0.001 0.000 0.225 318 L C 1.506 178.355 176.870 -0.035 0.000 1.128 318 L CA 0.165 54.981 54.840 -0.040 0.000 0.868 318 L CB 0.242 42.274 42.059 -0.045 0.000 1.006 318 L HN -0.062 nan 8.230 nan 0.000 0.454 319 S N 0.735 116.412 115.700 -0.038 0.000 2.622 319 S HA 0.244 4.713 4.470 -0.001 0.000 0.236 319 S C 0.895 175.486 174.600 -0.015 0.000 0.956 319 S CA -0.440 57.744 58.200 -0.026 0.000 0.971 319 S CB -0.303 62.877 63.200 -0.034 0.000 0.782 319 S HN 0.258 nan 8.310 nan 0.000 0.468 320 I N 0.000 120.561 120.570 -0.014 0.000 2.984 320 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 320 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 320 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 320 I HN 0.000 nan 8.210 nan 0.000 0.494