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 1zk3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITDRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.212 58.200 0.019 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 N N 0.487 119.183 118.700 -0.006 0.000 2.714 2 N HA -0.161 4.580 4.740 0.000 0.000 0.250 2 N C 0.704 176.196 175.510 -0.031 0.000 1.117 2 N CA 1.033 54.070 53.050 -0.022 0.000 0.719 2 N CB -0.735 37.742 38.487 -0.017 0.000 1.081 2 N HN 0.755 nan 8.380 nan 0.000 0.557 3 R N 0.021 120.503 120.500 -0.030 0.000 2.276 3 R HA 0.137 4.478 4.340 0.000 0.000 0.203 3 R C 1.141 177.388 176.300 -0.087 0.000 1.017 3 R CA 0.678 56.755 56.100 -0.038 0.000 1.010 3 R CB 0.270 30.565 30.300 -0.008 0.000 0.900 3 R HN 0.247 nan 8.270 nan 0.000 0.469 4 L N 0.426 121.580 121.223 -0.116 0.000 3.288 4 L HA 0.212 4.552 4.340 0.000 0.000 0.293 4 L C -0.520 176.268 176.870 -0.135 0.000 1.294 4 L CA -0.523 54.210 54.840 -0.179 0.000 1.006 4 L CB 0.568 42.441 42.059 -0.311 0.000 1.407 4 L HN -0.021 nan 8.230 nan 0.000 0.592 5 D N 0.673 121.019 120.400 -0.090 0.000 2.531 5 D HA 0.243 4.883 4.640 0.000 0.000 0.239 5 D C 1.467 177.725 176.300 -0.069 0.000 1.144 5 D CA 1.823 55.782 54.000 -0.068 0.000 0.869 5 D CB 0.758 41.530 40.800 -0.046 0.000 1.160 5 D HN 0.392 nan 8.370 nan 0.000 0.484 6 G N 3.035 111.796 108.800 -0.065 0.000 2.245 6 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 6 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 6 G C 0.267 175.126 174.900 -0.068 0.000 0.985 6 G CA 0.229 45.297 45.100 -0.055 0.000 0.625 6 G HN 0.533 nan 8.290 nan 0.000 0.536 7 K N 0.299 120.639 120.400 -0.102 0.000 2.295 7 K HA 0.523 4.843 4.320 0.000 0.000 0.270 7 K C 0.078 176.606 176.600 -0.120 0.000 1.011 7 K CA -0.188 56.028 56.287 -0.118 0.000 0.953 7 K CB 1.904 34.293 32.500 -0.185 0.000 0.956 7 K HN 0.219 nan 8.250 nan 0.000 0.477 8 V N 2.046 121.907 119.914 -0.088 0.000 2.380 8 V HA 0.395 4.515 4.120 0.000 0.000 0.286 8 V C -0.282 175.779 176.094 -0.055 0.000 1.015 8 V CA -0.912 61.338 62.300 -0.083 0.000 0.834 8 V CB 1.342 33.160 31.823 -0.009 0.000 1.009 8 V HN 0.849 nan 8.190 nan 0.000 0.428 9 A N 6.023 128.817 122.820 -0.043 0.000 2.337 9 A HA 0.945 5.265 4.320 0.000 0.000 0.331 9 A C -0.785 176.809 177.584 0.018 0.000 1.137 9 A CA -0.632 51.431 52.037 0.045 0.000 0.807 9 A CB 1.168 20.311 19.000 0.239 0.000 1.250 9 A HN 0.730 nan 8.150 nan 0.000 0.468 10 I N 1.683 122.255 120.570 0.003 0.000 2.406 10 I HA 0.398 4.568 4.170 0.000 0.000 0.290 10 I C -1.029 175.104 176.117 0.026 0.000 0.999 10 I CA -0.260 61.012 61.300 -0.046 0.000 1.124 10 I CB 1.689 39.581 38.000 -0.180 0.000 1.289 10 I HN 0.475 nan 8.210 nan 0.000 0.441 11 I N 5.331 125.905 120.570 0.006 0.000 2.439 11 I HA 0.213 4.383 4.170 0.000 0.000 0.283 11 I C 0.268 176.395 176.117 0.016 0.000 1.023 11 I CA -0.559 60.740 61.300 -0.002 0.000 1.100 11 I CB 2.017 39.968 38.000 -0.081 0.000 1.238 11 I HN 0.537 nan 8.210 nan 0.000 0.445 12 T N 1.513 116.098 114.554 0.052 0.000 2.897 12 T HA 0.445 4.795 4.350 0.000 0.000 0.294 12 T C 1.081 175.804 174.700 0.037 0.000 1.004 12 T CA 0.170 62.298 62.100 0.046 0.000 1.106 12 T CB 1.447 70.375 68.868 0.100 0.000 0.949 12 T HN 1.060 nan 8.240 nan 0.000 0.520 13 G N 1.680 110.500 108.800 0.034 0.000 2.273 13 G HA2 -0.120 3.840 3.960 0.000 0.000 0.280 13 G HA3 -0.120 3.840 3.960 0.000 0.000 0.280 13 G C 0.676 175.590 174.900 0.025 0.000 1.047 13 G CA -0.050 45.067 45.100 0.029 0.000 0.869 13 G HN 1.492 nan 8.290 nan 0.000 0.502 14 G N -0.719 108.105 108.800 0.040 0.000 3.371 14 G HA2 0.385 4.345 3.960 0.000 0.000 0.248 14 G HA3 0.385 4.345 3.960 0.000 0.000 0.248 14 G C 1.272 176.191 174.900 0.032 0.000 1.161 14 G CA 1.360 46.469 45.100 0.014 0.000 0.796 14 G HN 1.229 nan 8.290 nan 0.000 0.539 15 T N -2.072 112.509 114.554 0.046 0.000 3.060 15 T HA 0.496 4.846 4.350 0.000 0.000 0.249 15 T C 0.525 175.218 174.700 -0.012 0.000 1.079 15 T CA -0.046 62.063 62.100 0.016 0.000 1.013 15 T CB 0.154 69.021 68.868 -0.001 0.000 0.975 15 T HN 0.071 nan 8.240 nan 0.000 0.518 16 L N -0.744 120.475 121.223 -0.007 0.000 2.479 16 L HA 0.630 4.970 4.340 0.000 0.000 0.255 16 L C 1.311 178.172 176.870 -0.015 0.000 1.026 16 L CA -0.759 54.075 54.840 -0.012 0.000 0.842 16 L CB 1.364 43.422 42.059 -0.002 0.000 1.444 16 L HN 0.277 nan 8.230 nan 0.000 0.409 17 G N 0.810 109.601 108.800 -0.015 0.000 2.684 17 G HA2 -0.359 3.601 3.960 0.000 0.000 0.342 17 G HA3 -0.359 3.601 3.960 0.000 0.000 0.342 17 G C 0.944 175.827 174.900 -0.028 0.000 1.316 17 G CA 0.982 46.074 45.100 -0.015 0.000 0.994 17 G HN 0.647 nan 8.290 nan 0.000 0.541 18 I N 1.480 122.036 120.570 -0.022 0.000 2.118 18 I HA -0.176 3.994 4.170 0.000 0.000 0.241 18 I C 3.201 179.275 176.117 -0.072 0.000 1.070 18 I CA 2.062 63.338 61.300 -0.040 0.000 1.327 18 I CB -0.933 37.056 38.000 -0.018 0.000 1.034 18 I HN 0.624 nan 8.210 nan 0.000 0.405 19 G N 0.947 109.712 108.800 -0.057 0.000 2.469 19 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 19 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 19 G C 1.641 176.482 174.900 -0.098 0.000 1.150 19 G CA 0.901 45.954 45.100 -0.078 0.000 0.763 19 G HN 0.277 nan 8.290 nan 0.000 0.561 20 L N 1.223 122.406 121.223 -0.067 0.000 2.093 20 L HA 0.230 4.571 4.340 0.000 0.000 0.208 20 L C 3.037 179.852 176.870 -0.091 0.000 1.085 20 L CA 1.978 56.780 54.840 -0.063 0.000 0.755 20 L CB -0.701 41.333 42.059 -0.041 0.000 0.904 20 L HN 0.235 nan 8.230 nan 0.000 0.435 21 A N -0.233 122.525 122.820 -0.104 0.000 1.902 21 A HA -0.166 4.155 4.320 0.000 0.000 0.217 21 A C 2.255 179.727 177.584 -0.186 0.000 1.181 21 A CA 1.995 53.954 52.037 -0.130 0.000 0.623 21 A CB -0.810 18.113 19.000 -0.128 0.000 0.818 21 A HN 0.487 nan 8.150 nan 0.000 0.443 22 I N -0.168 120.256 120.570 -0.244 0.000 2.179 22 I HA -0.299 3.871 4.170 0.000 0.000 0.242 22 I C 2.997 178.812 176.117 -0.503 0.000 1.088 22 I CA 1.113 62.151 61.300 -0.438 0.000 1.357 22 I CB -0.446 37.228 38.000 -0.543 0.000 1.051 22 I HN 0.360 nan 8.210 nan 0.000 0.409 23 A N 0.507 123.131 122.820 -0.327 0.000 1.908 23 A HA -0.224 4.096 4.320 0.000 0.000 0.218 23 A C 2.394 179.948 177.584 -0.051 0.000 1.181 23 A CA 2.595 54.528 52.037 -0.175 0.000 0.627 23 A CB -1.156 17.790 19.000 -0.091 0.000 0.818 23 A HN 0.406 nan 8.150 nan 0.000 0.445 24 T N 0.066 114.584 114.554 -0.061 0.000 2.708 24 T HA -0.113 4.237 4.350 0.000 0.000 0.266 24 T C 1.954 176.664 174.700 0.016 0.000 1.037 24 T CA 1.551 63.638 62.100 -0.022 0.000 1.146 24 T CB -0.145 68.698 68.868 -0.042 0.000 0.865 24 T HN 0.340 nan 8.240 nan 0.000 0.435 25 K N 0.705 121.109 120.400 0.007 0.000 2.097 25 K HA 0.110 4.430 4.320 0.000 0.000 0.205 25 K C 2.009 178.751 176.600 0.237 0.000 1.050 25 K CA 0.965 57.301 56.287 0.082 0.000 0.938 25 K CB -0.728 31.779 32.500 0.012 0.000 0.718 25 K HN 0.454 nan 8.250 nan 0.000 0.442 26 F N 0.777 120.703 119.950 -0.041 0.000 2.075 26 F HA -0.243 4.284 4.527 0.000 0.000 0.297 26 F C 2.458 178.227 175.800 -0.051 0.000 1.113 26 F CA 0.556 58.531 58.000 -0.042 0.000 1.218 26 F CB -0.290 38.677 39.000 -0.054 0.000 0.984 26 F HN -0.250 nan 8.300 nan 0.000 0.472 27 V N 0.138 120.139 119.914 0.145 0.000 2.332 27 V HA -0.333 3.787 4.120 0.000 0.000 0.248 27 V C 2.130 178.241 176.094 0.027 0.000 1.055 27 V CA 2.187 64.510 62.300 0.038 0.000 1.038 27 V CB -0.642 31.193 31.823 0.019 0.000 0.651 27 V HN 0.363 nan 8.190 nan 0.000 0.450 28 E N -0.187 120.043 120.200 0.050 0.000 2.209 28 E HA -0.232 4.118 4.350 0.000 0.000 0.196 28 E C 1.660 178.282 176.600 0.036 0.000 0.993 28 E CA 1.054 57.480 56.400 0.044 0.000 0.819 28 E CB 0.071 29.807 29.700 0.060 0.000 0.745 28 E HN 0.525 nan 8.360 nan 0.000 0.477 29 E N -0.994 119.226 120.200 0.033 0.000 2.437 29 E HA 0.076 4.426 4.350 0.000 0.000 0.189 29 E C 0.835 177.410 176.600 -0.041 0.000 1.054 29 E CA 0.597 56.996 56.400 -0.001 0.000 0.874 29 E CB 0.851 30.542 29.700 -0.015 0.000 1.011 29 E HN 0.435 nan 8.360 nan 0.000 0.474 30 G N 0.748 109.525 108.800 -0.038 0.000 2.175 30 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 30 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 30 G C 0.496 175.341 174.900 -0.092 0.000 0.982 30 G CA 0.122 45.188 45.100 -0.056 0.000 0.641 30 G HN 0.496 nan 8.290 nan 0.000 0.527 31 A N 0.197 122.950 122.820 -0.112 0.000 2.316 31 A HA 0.698 5.018 4.320 0.000 0.000 0.284 31 A C 0.453 177.925 177.584 -0.187 0.000 1.115 31 A CA -0.284 51.661 52.037 -0.155 0.000 0.812 31 A CB 0.648 19.526 19.000 -0.203 0.000 1.064 31 A HN 0.166 nan 8.150 nan 0.000 0.489 32 K N 1.005 121.226 120.400 -0.299 0.000 2.205 32 K HA 0.514 4.834 4.320 0.000 0.000 0.279 32 K C -0.891 175.382 176.600 -0.545 0.000 1.027 32 K CA -0.208 55.698 56.287 -0.635 0.000 0.932 32 K CB 1.449 33.390 32.500 -0.931 0.000 1.032 32 K HN 0.367 nan 8.250 nan 0.000 0.466 33 V N 3.348 122.944 119.914 -0.530 0.000 2.656 33 V HA 0.414 4.534 4.120 0.000 0.000 0.307 33 V C -0.739 175.353 176.094 -0.004 0.000 1.051 33 V CA -0.996 61.200 62.300 -0.174 0.000 0.893 33 V CB 1.874 33.685 31.823 -0.021 0.000 0.999 33 V HN 0.713 nan 8.190 nan 0.000 0.426 34 M N 6.582 126.231 119.600 0.082 0.000 2.134 34 M HA 0.642 5.122 4.480 0.000 0.000 0.310 34 M C -0.922 175.417 176.300 0.064 0.000 0.966 34 M CA -0.418 54.967 55.300 0.142 0.000 0.922 34 M CB 1.218 33.880 32.600 0.102 0.000 1.537 34 M HN 0.651 nan 8.290 nan 0.000 0.424 35 I N 2.106 122.745 120.570 0.114 0.000 2.412 35 I HA 0.839 5.009 4.170 0.000 0.000 0.296 35 I C -0.224 175.973 176.117 0.132 0.000 0.987 35 I CA -0.512 60.861 61.300 0.122 0.000 1.180 35 I CB 1.770 39.872 38.000 0.169 0.000 1.340 35 I HN 0.739 nan 8.210 nan 0.000 0.455 36 T N 0.817 115.421 114.554 0.083 0.000 2.950 36 T HA 0.660 5.010 4.350 0.000 0.000 0.288 36 T C -0.863 173.942 174.700 0.175 0.000 1.035 36 T CA -0.520 61.601 62.100 0.035 0.000 1.028 36 T CB 2.207 71.077 68.868 0.003 0.000 1.109 36 T HN 0.809 nan 8.240 nan 0.000 0.514 37 D N -1.336 119.175 120.400 0.186 0.000 2.706 37 D HA 0.214 4.854 4.640 0.000 0.000 0.225 37 D C 1.004 177.325 176.300 0.035 0.000 1.241 37 D CA -0.769 53.323 54.000 0.154 0.000 0.784 37 D CB 1.892 42.867 40.800 0.292 0.000 1.521 37 D HN 0.744 nan 8.370 nan 0.000 0.461 38 R N 1.411 121.824 120.500 -0.146 0.000 2.096 38 R HA -0.018 4.322 4.340 0.000 0.000 0.235 38 R C 0.254 176.474 176.300 -0.134 0.000 1.127 38 R CA 0.903 56.858 56.100 -0.242 0.000 0.968 38 R CB -0.451 29.594 30.300 -0.426 0.000 0.861 38 R HN 0.432 nan 8.270 nan 0.000 0.440 39 H N -0.265 118.839 119.070 0.057 0.000 2.559 39 H HA 0.267 4.824 4.556 0.000 0.000 0.343 39 H C 0.243 175.629 175.328 0.097 0.000 1.209 39 H CA -0.505 55.571 56.048 0.047 0.000 1.287 39 H CB 1.750 31.518 29.762 0.010 0.000 1.650 39 H HN 0.205 nan 8.280 nan 0.000 0.567 40 S N -0.651 115.156 115.700 0.178 0.000 2.730 40 S HA -0.055 4.415 4.470 0.000 0.000 0.244 40 S C 0.793 175.337 174.600 -0.092 0.000 1.022 40 S CA -0.242 57.989 58.200 0.053 0.000 1.014 40 S CB 0.049 63.330 63.200 0.135 0.000 0.963 40 S HN 0.772 nan 8.310 nan 0.000 0.540 41 D N 2.305 122.672 120.400 -0.056 0.000 2.219 41 D HA -0.110 4.530 4.640 0.000 0.000 0.205 41 D C 1.581 177.804 176.300 -0.130 0.000 0.970 41 D CA 1.620 55.570 54.000 -0.083 0.000 0.851 41 D CB -0.193 40.568 40.800 -0.065 0.000 0.943 41 D HN 0.599 nan 8.370 nan 0.000 0.488 42 V N -4.052 115.749 119.914 -0.187 0.000 3.398 42 V HA 0.458 4.578 4.120 0.000 0.000 0.298 42 V C 2.117 177.986 176.094 -0.376 0.000 1.496 42 V CA 0.308 62.482 62.300 -0.210 0.000 1.044 42 V CB 0.112 31.858 31.823 -0.128 0.000 0.880 42 V HN 0.129 nan 8.190 nan 0.000 0.443 43 G N 1.420 109.773 108.800 -0.744 0.000 2.529 43 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 43 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 43 G C 1.304 175.717 174.900 -0.812 0.000 1.177 43 G CA 1.580 45.729 45.100 -1.585 0.000 0.773 43 G HN 0.682 nan 8.290 nan 0.000 0.573 44 E N 0.208 120.111 120.200 -0.495 0.000 2.047 44 E HA -0.155 4.195 4.350 0.000 0.000 0.191 44 E C 2.369 178.902 176.600 -0.111 0.000 0.987 44 E CA 1.265 57.571 56.400 -0.156 0.000 0.799 44 E CB -0.238 29.414 29.700 -0.079 0.000 0.752 44 E HN 0.428 nan 8.360 nan 0.000 0.449 45 K N 0.190 120.509 120.400 -0.134 0.000 2.103 45 K HA -0.183 4.137 4.320 0.000 0.000 0.207 45 K C 1.973 178.530 176.600 -0.071 0.000 1.048 45 K CA 1.219 57.455 56.287 -0.085 0.000 0.930 45 K CB -0.178 32.271 32.500 -0.085 0.000 0.716 45 K HN 0.199 nan 8.250 nan 0.000 0.444 46 A N 1.086 123.844 122.820 -0.103 0.000 1.855 46 A HA -0.044 4.276 4.320 0.000 0.000 0.215 46 A C 2.366 179.939 177.584 -0.018 0.000 1.191 46 A CA 1.765 53.764 52.037 -0.063 0.000 0.613 46 A CB -0.823 18.128 19.000 -0.081 0.000 0.829 46 A HN 0.458 nan 8.150 nan 0.000 0.442 47 A N -0.228 122.596 122.820 0.006 0.000 1.883 47 A HA -0.209 4.111 4.320 0.000 0.000 0.217 47 A C 2.155 179.766 177.584 0.044 0.000 1.186 47 A CA 2.144 54.219 52.037 0.064 0.000 0.624 47 A CB -0.525 18.556 19.000 0.135 0.000 0.822 47 A HN 0.534 nan 8.150 nan 0.000 0.444 48 K N 0.253 120.668 120.400 0.027 0.000 2.147 48 K HA -0.136 4.184 4.320 0.000 0.000 0.205 48 K C 2.135 178.741 176.600 0.012 0.000 1.049 48 K CA 1.594 57.894 56.287 0.022 0.000 0.936 48 K CB -0.166 32.340 32.500 0.011 0.000 0.722 48 K HN 0.635 nan 8.250 nan 0.000 0.446 49 S N -0.714 114.986 115.700 0.000 0.000 2.481 49 S HA -0.043 4.428 4.470 0.000 0.000 0.231 49 S C 1.715 176.316 174.600 0.002 0.000 0.996 49 S CA 0.794 58.992 58.200 -0.003 0.000 0.942 49 S CB 0.178 63.370 63.200 -0.013 0.000 0.768 49 S HN 0.092 nan 8.310 nan 0.000 0.520 50 V N 0.562 120.481 119.914 0.009 0.000 2.575 50 V HA 0.474 4.594 4.120 0.000 0.000 0.242 50 V C 1.413 177.517 176.094 0.017 0.000 1.045 50 V CA 1.033 63.339 62.300 0.010 0.000 1.065 50 V CB -0.173 31.657 31.823 0.012 0.000 0.717 50 V HN 0.766 nan 8.190 nan 0.000 0.467 51 G N -0.463 108.352 108.800 0.025 0.000 2.428 51 G HA2 0.443 4.404 3.960 0.000 0.000 0.304 51 G HA3 0.443 4.404 3.960 0.000 0.000 0.304 51 G C -0.633 174.292 174.900 0.042 0.000 1.303 51 G CA 0.154 45.271 45.100 0.029 0.000 0.825 51 G HN 0.158 nan 8.290 nan 0.000 0.484 52 T N -0.870 113.712 114.554 0.046 0.000 2.874 52 T HA 0.516 4.866 4.350 0.000 0.000 0.281 52 T C -1.702 173.055 174.700 0.094 0.000 0.994 52 T CA -1.170 60.965 62.100 0.059 0.000 1.015 52 T CB 1.903 70.800 68.868 0.049 0.000 1.028 52 T HN 0.133 nan 8.240 nan 0.000 0.523 53 P HA -0.163 nan 4.420 nan 0.000 0.217 53 P C 1.305 178.745 177.300 0.233 0.000 1.148 53 P CA 1.203 64.391 63.100 0.147 0.000 0.834 53 P CB -0.058 31.696 31.700 0.090 0.000 0.783 54 D N -0.564 119.945 120.400 0.182 0.000 2.312 54 D HA -0.169 4.471 4.640 0.000 0.000 0.211 54 D C 1.548 177.985 176.300 0.228 0.000 0.964 54 D CA 0.931 55.068 54.000 0.228 0.000 0.877 54 D CB -0.370 40.503 40.800 0.123 0.000 0.924 54 D HN 0.417 nan 8.370 nan 0.000 0.515 55 Q N -0.048 119.823 119.800 0.119 0.000 2.431 55 Q HA 0.305 4.645 4.340 0.000 0.000 0.244 55 Q C 0.912 176.822 176.000 -0.151 0.000 0.880 55 Q CA -0.117 55.652 55.803 -0.057 0.000 0.954 55 Q CB 1.216 29.936 28.738 -0.030 0.000 1.105 55 Q HN 0.272 nan 8.270 nan 0.000 0.558 56 I N 0.522 121.129 120.570 0.062 0.000 2.775 56 I HA 0.339 4.510 4.170 0.000 0.000 0.295 56 I C -2.005 174.275 176.117 0.272 0.000 1.287 56 I CA -0.604 60.763 61.300 0.111 0.000 1.029 56 I CB 2.544 40.577 38.000 0.054 0.000 1.282 56 I HN 0.119 nan 8.210 nan 0.000 0.426 57 Q N 4.551 124.553 119.800 0.337 0.000 2.553 57 Q HA 0.472 4.813 4.340 0.000 0.000 0.293 57 Q C -1.888 174.283 176.000 0.285 0.000 1.038 57 Q CA -0.687 55.289 55.803 0.288 0.000 0.777 57 Q CB 3.376 32.261 28.738 0.245 0.000 1.487 57 Q HN 0.556 nan 8.270 nan 0.000 0.426 58 F N 1.027 121.046 119.950 0.114 0.000 2.492 58 F HA 0.713 5.241 4.527 0.000 0.000 0.327 58 F C -1.751 174.142 175.800 0.155 0.000 1.079 58 F CA -1.027 57.035 58.000 0.104 0.000 0.967 58 F CB 1.089 40.120 39.000 0.051 0.000 1.169 58 F HN 0.467 nan 8.300 nan 0.000 0.472 59 F N 5.639 124.863 119.950 -1.209 0.000 2.671 59 F HA 0.313 4.841 4.527 0.000 0.000 0.332 59 F C -0.651 174.438 175.800 -1.185 0.000 1.189 59 F CA -0.548 56.893 58.000 -0.930 0.000 0.988 59 F CB 1.231 39.954 39.000 -0.463 0.000 1.258 59 F HN 0.605 nan 8.300 nan 0.000 0.471 60 Q N 6.685 125.684 119.800 -1.336 0.000 2.271 60 Q HA 0.156 4.496 4.340 0.000 0.000 0.273 60 Q C -1.277 174.481 176.000 -0.403 0.000 1.051 60 Q CA 0.395 55.820 55.803 -0.629 0.000 0.901 60 Q CB 0.339 28.928 28.738 -0.249 0.000 1.174 60 Q HN 0.836 nan 8.270 nan 0.000 0.385 61 H N 2.991 121.905 119.070 -0.260 0.000 3.112 61 H HA 0.122 4.678 4.556 0.000 0.000 0.347 61 H C -2.004 173.235 175.328 -0.149 0.000 1.188 61 H CA -0.756 55.189 56.048 -0.171 0.000 1.240 61 H CB 1.864 31.574 29.762 -0.087 0.000 1.920 61 H HN 0.727 nan 8.280 nan 0.000 0.535 62 D N 2.456 122.385 120.400 -0.784 0.000 2.329 62 D HA 0.061 4.702 4.640 0.000 0.000 0.232 62 D C 1.163 176.926 176.300 -0.895 0.000 1.088 62 D CA 0.124 53.773 54.000 -0.583 0.000 0.835 62 D CB 1.654 42.286 40.800 -0.281 0.000 1.078 62 D HN 0.643 nan 8.370 nan 0.000 0.495 63 S N 2.041 117.456 115.700 -0.475 0.000 2.420 63 S HA -0.230 4.240 4.470 0.000 0.000 0.237 63 S C 1.713 176.502 174.600 0.315 0.000 1.023 63 S CA 1.481 59.641 58.200 -0.066 0.000 0.991 63 S CB -0.324 62.980 63.200 0.173 0.000 0.792 63 S HN 0.433 nan 8.310 nan 0.000 0.488 64 S N 0.693 116.480 115.700 0.144 0.000 2.522 64 S HA 0.041 4.512 4.470 0.000 0.000 0.227 64 S C 0.398 175.229 174.600 0.385 0.000 0.986 64 S CA 0.361 58.733 58.200 0.286 0.000 0.929 64 S CB -0.589 62.693 63.200 0.137 0.000 0.769 64 S HN 0.529 nan 8.310 nan 0.000 0.529 65 D N 2.201 122.720 120.400 0.199 0.000 2.402 65 D HA 0.173 4.813 4.640 0.000 0.000 0.235 65 D C 0.938 177.427 176.300 0.314 0.000 1.226 65 D CA -0.199 53.909 54.000 0.180 0.000 0.918 65 D CB 0.659 41.481 40.800 0.038 0.000 1.043 65 D HN 0.413 nan 8.370 nan 0.000 0.506 66 E N 2.704 122.940 120.200 0.060 0.000 2.033 66 E HA -0.253 4.097 4.350 0.000 0.000 0.199 66 E C 0.696 177.270 176.600 -0.044 0.000 1.011 66 E CA 1.473 57.652 56.400 -0.367 0.000 0.815 66 E CB 0.241 29.360 29.700 -0.967 0.000 0.755 66 E HN 0.522 nan 8.360 nan 0.000 0.451 67 D N -0.467 119.920 120.400 -0.021 0.000 2.149 67 D HA -0.135 4.505 4.640 0.000 0.000 0.198 67 D C 1.879 178.231 176.300 0.088 0.000 0.990 67 D CA 1.277 55.288 54.000 0.018 0.000 0.839 67 D CB -0.672 40.136 40.800 0.014 0.000 0.948 67 D HN 0.408 nan 8.370 nan 0.000 0.460 68 G N -0.055 108.843 108.800 0.162 0.000 2.450 68 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 68 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 68 G C 1.479 176.308 174.900 -0.119 0.000 1.130 68 G CA 0.418 45.611 45.100 0.155 0.000 0.760 68 G HN 0.291 nan 8.290 nan 0.000 0.557 69 W N 1.038 122.300 121.300 -0.063 0.000 2.342 69 W HA -0.073 4.587 4.660 0.000 0.000 0.297 69 W C 3.023 179.493 176.519 -0.081 0.000 1.213 69 W CA 1.718 58.983 57.345 -0.135 0.000 1.251 69 W CB -0.364 29.101 29.460 0.010 0.000 1.136 69 W HN 0.085 nan 8.180 nan 0.000 0.526 70 T N -0.013 114.626 114.554 0.142 0.000 2.821 70 T HA -0.168 4.183 4.350 0.000 0.000 0.267 70 T C 1.558 176.267 174.700 0.014 0.000 1.046 70 T CA 1.469 63.602 62.100 0.056 0.000 1.139 70 T CB -0.198 68.669 68.868 -0.001 0.000 0.871 70 T HN 0.151 nan 8.240 nan 0.000 0.454 71 K N 0.648 121.032 120.400 -0.027 0.000 2.097 71 K HA 0.030 4.350 4.320 0.000 0.000 0.205 71 K C 2.172 178.549 176.600 -0.373 0.000 1.050 71 K CA 0.713 56.961 56.287 -0.065 0.000 0.938 71 K CB -0.311 32.250 32.500 0.102 0.000 0.718 71 K HN 0.155 nan 8.250 nan 0.000 0.442 72 L N 0.455 121.350 121.223 -0.547 0.000 2.017 72 L HA -0.097 4.244 4.340 0.000 0.000 0.208 72 L C 1.892 178.408 176.870 -0.590 0.000 1.073 72 L CA 1.672 55.893 54.840 -1.031 0.000 0.745 72 L CB -0.489 41.062 42.059 -0.847 0.000 0.894 72 L HN -0.011 nan 8.230 nan 0.000 0.432 73 F N 0.326 120.088 119.950 -0.312 0.000 2.186 73 F HA -0.173 4.354 4.527 0.000 0.000 0.299 73 F C 2.313 178.001 175.800 -0.186 0.000 1.090 73 F CA 1.683 59.580 58.000 -0.172 0.000 1.307 73 F CB -0.488 38.472 39.000 -0.066 0.000 1.019 73 F HN 0.201 nan 8.300 nan 0.000 0.489 74 D N -0.052 120.331 120.400 -0.029 0.000 2.097 74 D HA -0.153 4.488 4.640 0.000 0.000 0.195 74 D C 2.373 178.584 176.300 -0.148 0.000 0.989 74 D CA 1.456 55.417 54.000 -0.065 0.000 0.827 74 D CB -0.687 40.082 40.800 -0.053 0.000 0.966 74 D HN 0.244 nan 8.370 nan 0.000 0.456 75 A N 0.512 123.169 122.820 -0.272 0.000 1.902 75 A HA -0.169 4.151 4.320 0.000 0.000 0.217 75 A C 2.386 179.795 177.584 -0.291 0.000 1.181 75 A CA 2.205 54.070 52.037 -0.286 0.000 0.623 75 A CB -0.922 17.814 19.000 -0.440 0.000 0.818 75 A HN 0.226 nan 8.150 nan 0.000 0.443 76 T N -0.640 113.717 114.554 -0.328 0.000 2.737 76 T HA -0.137 4.213 4.350 0.000 0.000 0.265 76 T C 1.874 176.496 174.700 -0.130 0.000 1.038 76 T CA 1.521 63.491 62.100 -0.217 0.000 1.144 76 T CB -0.221 68.504 68.868 -0.238 0.000 0.866 76 T HN 0.719 nan 8.240 nan 0.000 0.434 77 E N 1.050 121.187 120.200 -0.106 0.000 2.110 77 E HA -0.157 4.194 4.350 0.000 0.000 0.193 77 E C 2.249 178.810 176.600 -0.066 0.000 0.988 77 E CA 0.986 57.363 56.400 -0.038 0.000 0.804 77 E CB -0.047 29.654 29.700 0.002 0.000 0.745 77 E HN 0.373 nan 8.360 nan 0.000 0.458 78 K N -0.206 120.129 120.400 -0.109 0.000 2.148 78 K HA -0.113 4.207 4.320 0.000 0.000 0.204 78 K C 1.836 178.333 176.600 -0.173 0.000 1.050 78 K CA 1.110 57.328 56.287 -0.114 0.000 0.942 78 K CB -0.050 32.385 32.500 -0.109 0.000 0.724 78 K HN 0.170 nan 8.250 nan 0.000 0.446 79 A N -0.271 122.363 122.820 -0.311 0.000 1.943 79 A HA 0.085 4.406 4.320 0.000 0.000 0.213 79 A C 1.356 178.609 177.584 -0.552 0.000 1.181 79 A CA 0.657 52.356 52.037 -0.564 0.000 0.653 79 A CB -0.098 18.312 19.000 -0.982 0.000 0.833 79 A HN 0.344 nan 8.150 nan 0.000 0.451 80 F N -1.405 118.521 119.950 -0.040 0.000 2.767 80 F HA 0.460 4.987 4.527 0.000 0.000 0.323 80 F C 1.220 177.001 175.800 -0.032 0.000 1.091 80 F CA 0.326 58.306 58.000 -0.033 0.000 1.192 80 F CB 0.797 39.773 39.000 -0.038 0.000 1.056 80 F HN 0.472 nan 8.300 nan 0.000 0.571 81 G N 0.853 109.716 108.800 0.105 0.000 2.592 81 G HA2 -0.117 3.843 3.960 0.000 0.000 0.684 81 G HA3 -0.117 3.843 3.960 0.000 0.000 0.684 81 G C -3.016 171.919 174.900 0.057 0.000 1.291 81 G CA -1.591 43.546 45.100 0.062 0.000 0.891 81 G HN -0.154 nan 8.290 nan 0.000 0.544 82 P HA 0.258 nan 4.420 nan 0.000 0.259 82 P C 0.584 177.913 177.300 0.049 0.000 1.163 82 P CA -0.192 62.936 63.100 0.047 0.000 0.760 82 P CB 0.515 32.236 31.700 0.033 0.000 0.762 83 V N 3.452 123.404 119.914 0.063 0.000 2.655 83 V HA 0.063 4.183 4.120 0.000 0.000 0.300 83 V C 1.450 177.582 176.094 0.064 0.000 1.044 83 V CA 1.277 63.594 62.300 0.028 0.000 1.095 83 V CB 0.870 32.650 31.823 -0.072 0.000 0.952 83 V HN 0.765 nan 8.190 nan 0.000 0.485 84 S N 1.439 117.155 115.700 0.028 0.000 2.589 84 S HA 0.192 4.662 4.470 0.000 0.000 0.235 84 S C 0.481 175.097 174.600 0.027 0.000 1.051 84 S CA -0.078 58.136 58.200 0.025 0.000 0.978 84 S CB 0.641 63.835 63.200 -0.011 0.000 0.929 84 S HN 0.675 nan 8.310 nan 0.000 0.523 85 T N 2.700 117.271 114.554 0.028 0.000 2.921 85 T HA 0.684 5.034 4.350 0.000 0.000 0.297 85 T C -1.824 172.934 174.700 0.097 0.000 1.013 85 T CA -0.449 61.684 62.100 0.055 0.000 0.990 85 T CB 1.959 70.839 68.868 0.020 0.000 1.023 85 T HN 0.253 nan 8.240 nan 0.000 0.447 86 L N 3.646 124.950 121.223 0.135 0.000 2.409 86 L HA 0.782 5.122 4.340 0.000 0.000 0.272 86 L C -1.441 175.527 176.870 0.164 0.000 0.980 86 L CA -0.647 54.292 54.840 0.164 0.000 0.826 86 L CB 1.803 44.001 42.059 0.231 0.000 1.268 86 L HN 0.502 nan 8.230 nan 0.000 0.407 87 V N 5.092 125.099 119.914 0.155 0.000 2.304 87 V HA 0.430 4.550 4.120 0.000 0.000 0.278 87 V C -0.125 176.046 176.094 0.128 0.000 1.018 87 V CA -0.689 61.680 62.300 0.115 0.000 0.814 87 V CB 1.052 32.898 31.823 0.039 0.000 1.021 87 V HN 0.709 nan 8.190 nan 0.000 0.440 88 N N 4.596 123.380 118.700 0.140 0.000 2.605 88 N HA 0.084 4.825 4.740 0.000 0.000 0.258 88 N C 0.879 176.447 175.510 0.096 0.000 1.156 88 N CA 0.133 53.284 53.050 0.168 0.000 1.008 88 N CB 0.526 39.102 38.487 0.148 0.000 1.354 88 N HN 0.705 nan 8.380 nan 0.000 0.509 89 N N 1.066 119.815 118.700 0.081 0.000 2.407 89 N HA 0.002 4.743 4.740 0.000 0.000 0.182 89 N C 0.047 175.585 175.510 0.047 0.000 1.079 89 N CA -0.137 52.938 53.050 0.042 0.000 0.882 89 N CB 0.509 39.001 38.487 0.007 0.000 1.106 89 N HN 0.304 nan 8.380 nan 0.000 0.461 90 A N 0.642 123.500 122.820 0.063 0.000 2.520 90 A HA 0.519 4.840 4.320 0.000 0.000 0.245 90 A C 0.466 178.081 177.584 0.052 0.000 1.072 90 A CA 0.534 52.600 52.037 0.048 0.000 0.761 90 A CB -0.081 18.943 19.000 0.040 0.000 1.004 90 A HN 0.392 nan 8.150 nan 0.000 0.499 91 G N 1.033 109.863 108.800 0.050 0.000 2.646 91 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 91 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 91 G C -0.895 174.057 174.900 0.087 0.000 1.445 91 G CA -0.068 45.073 45.100 0.067 0.000 0.814 91 G HN 1.358 nan 8.290 nan 0.000 0.495 92 I N -2.111 118.527 120.570 0.114 0.000 3.145 92 I HA 0.971 5.141 4.170 0.000 0.000 0.313 92 I C -0.463 175.757 176.117 0.173 0.000 1.122 92 I CA -1.740 59.621 61.300 0.103 0.000 0.987 92 I CB 1.441 39.474 38.000 0.056 0.000 1.236 92 I HN 1.186 nan 8.210 nan 0.000 0.453 93 A N 2.706 125.566 122.820 0.066 0.000 2.454 93 A HA 0.834 5.154 4.320 0.000 0.000 0.302 93 A C -1.379 176.203 177.584 -0.002 0.000 1.079 93 A CA -0.603 51.429 52.037 -0.009 0.000 0.731 93 A CB 1.845 20.651 19.000 -0.324 0.000 1.299 93 A HN 0.601 nan 8.150 nan 0.000 0.413 94 V N 1.532 121.456 119.914 0.017 0.000 2.531 94 V HA 0.325 4.446 4.120 0.000 0.000 0.301 94 V C 0.174 176.280 176.094 0.019 0.000 1.034 94 V CA -0.626 61.694 62.300 0.033 0.000 0.865 94 V CB 1.721 33.590 31.823 0.077 0.000 0.995 94 V HN 0.962 nan 8.190 nan 0.000 0.424 95 N N 4.690 123.394 118.700 0.007 0.000 3.124 95 N HA 0.201 4.941 4.740 0.000 0.000 0.284 95 N C -0.636 174.893 175.510 0.032 0.000 1.209 95 N CA -0.256 52.797 53.050 0.006 0.000 1.149 95 N CB 0.058 38.540 38.487 -0.008 0.000 1.434 95 N HN 0.447 nan 8.380 nan 0.000 0.529 96 K N 0.764 121.197 120.400 0.055 0.000 2.498 96 K HA 0.202 4.522 4.320 0.000 0.000 0.254 96 K C -0.379 176.269 176.600 0.081 0.000 0.933 96 K CA -0.640 55.687 56.287 0.066 0.000 0.806 96 K CB 1.812 34.359 32.500 0.078 0.000 1.301 96 K HN 0.371 nan 8.250 nan 0.000 0.432 97 S N -0.315 115.425 115.700 0.068 0.000 2.624 97 S HA 0.167 4.637 4.470 0.000 0.000 0.263 97 S C 1.458 176.105 174.600 0.078 0.000 1.287 97 S CA -0.684 57.558 58.200 0.071 0.000 0.990 97 S CB 0.810 64.040 63.200 0.051 0.000 0.950 97 S HN 0.246 nan 8.310 nan 0.000 0.561 98 V N 1.272 121.232 119.914 0.076 0.000 2.332 98 V HA -0.185 3.935 4.120 0.000 0.000 0.248 98 V C 2.802 178.905 176.094 0.015 0.000 1.055 98 V CA 2.402 64.738 62.300 0.060 0.000 1.038 98 V CB -1.253 30.595 31.823 0.042 0.000 0.651 98 V HN 1.061 nan 8.190 nan 0.000 0.450 99 E N 0.323 120.530 120.200 0.012 0.000 2.118 99 E HA -0.253 4.097 4.350 0.000 0.000 0.195 99 E C 1.712 178.313 176.600 0.002 0.000 0.992 99 E CA 1.606 58.005 56.400 -0.002 0.000 0.804 99 E CB -0.029 29.673 29.700 0.004 0.000 0.741 99 E HN 0.744 nan 8.360 nan 0.000 0.458 100 E N 0.157 120.370 120.200 0.021 0.000 2.444 100 E HA 0.072 4.422 4.350 0.000 0.000 0.191 100 E C -0.518 176.106 176.600 0.040 0.000 1.041 100 E CA -0.114 56.301 56.400 0.025 0.000 0.883 100 E CB 0.861 30.578 29.700 0.028 0.000 1.024 100 E HN 0.025 nan 8.360 nan 0.000 0.470 101 T N 2.278 116.861 114.554 0.049 0.000 2.794 101 T HA 0.118 4.468 4.350 0.000 0.000 0.296 101 T C 0.443 175.182 174.700 0.065 0.000 0.949 101 T CA -0.339 61.813 62.100 0.087 0.000 1.101 101 T CB 1.060 70.020 68.868 0.153 0.000 0.905 101 T HN 0.153 nan 8.240 nan 0.000 0.516 102 T N 0.809 115.413 114.554 0.083 0.000 2.904 102 T HA 0.167 4.517 4.350 0.000 0.000 0.290 102 T C 1.596 176.361 174.700 0.110 0.000 1.018 102 T CA -0.692 61.448 62.100 0.068 0.000 1.075 102 T CB 0.817 69.723 68.868 0.063 0.000 0.986 102 T HN 0.423 nan 8.240 nan 0.000 0.523 103 T N 1.743 116.342 114.554 0.075 0.000 2.833 103 T HA -0.039 4.311 4.350 0.000 0.000 0.269 103 T C 2.312 177.123 174.700 0.184 0.000 1.054 103 T CA 1.313 63.482 62.100 0.115 0.000 1.135 103 T CB -0.676 68.224 68.868 0.052 0.000 0.869 103 T HN 0.817 nan 8.240 nan 0.000 0.466 104 A N 1.603 124.500 122.820 0.127 0.000 1.873 104 A HA -0.101 4.219 4.320 0.000 0.000 0.215 104 A C 2.210 179.870 177.584 0.127 0.000 1.186 104 A CA 1.466 53.570 52.037 0.112 0.000 0.616 104 A CB -0.475 18.572 19.000 0.078 0.000 0.823 104 A HN 0.533 nan 8.150 nan 0.000 0.442 105 E N -1.157 119.126 120.200 0.138 0.000 2.077 105 E HA -0.194 4.156 4.350 0.000 0.000 0.193 105 E C 1.856 178.559 176.600 0.172 0.000 0.989 105 E CA 1.031 57.511 56.400 0.133 0.000 0.800 105 E CB -0.267 29.512 29.700 0.131 0.000 0.746 105 E HN 0.851 nan 8.360 nan 0.000 0.452 106 W N 2.118 123.436 121.300 0.029 0.000 2.333 106 W HA -0.211 4.450 4.660 0.000 0.000 0.316 106 W C 1.850 178.382 176.519 0.023 0.000 1.215 106 W CA 1.463 58.824 57.345 0.026 0.000 1.278 106 W CB -0.185 29.286 29.460 0.019 0.000 1.154 106 W HN -0.026 nan 8.180 nan 0.000 0.486 107 R N 0.307 120.908 120.500 0.169 0.000 2.081 107 R HA -0.176 4.164 4.340 0.000 0.000 0.235 107 R C 2.380 178.663 176.300 -0.027 0.000 1.131 107 R CA 1.715 57.837 56.100 0.037 0.000 0.960 107 R CB -0.668 29.709 30.300 0.127 0.000 0.856 107 R HN 0.170 nan 8.270 nan 0.000 0.436 108 K N 1.272 121.682 120.400 0.016 0.000 2.026 108 K HA -0.148 4.172 4.320 0.000 0.000 0.208 108 K C 2.139 178.722 176.600 -0.028 0.000 1.048 108 K CA 1.181 57.474 56.287 0.010 0.000 0.929 108 K CB -0.130 32.392 32.500 0.037 0.000 0.713 108 K HN 0.126 nan 8.250 nan 0.000 0.439 109 L N 1.056 122.247 121.223 -0.053 0.000 2.056 109 L HA -0.124 4.217 4.340 0.000 0.000 0.207 109 L C 2.106 178.883 176.870 -0.155 0.000 1.078 109 L CA 1.017 55.813 54.840 -0.072 0.000 0.749 109 L CB -0.080 41.949 42.059 -0.050 0.000 0.901 109 L HN 0.242 nan 8.230 nan 0.000 0.433 110 L N -0.493 120.563 121.223 -0.277 0.000 2.141 110 L HA -0.138 4.202 4.340 0.000 0.000 0.209 110 L C 2.809 179.565 176.870 -0.191 0.000 1.094 110 L CA 0.854 55.502 54.840 -0.319 0.000 0.763 110 L CB -0.806 40.959 42.059 -0.489 0.000 0.908 110 L HN 0.354 nan 8.230 nan 0.000 0.437 111 A N -0.232 122.516 122.820 -0.120 0.000 1.908 111 A HA -0.154 4.166 4.320 0.000 0.000 0.218 111 A C 2.275 179.840 177.584 -0.031 0.000 1.181 111 A CA 2.022 54.029 52.037 -0.051 0.000 0.627 111 A CB -0.611 18.395 19.000 0.009 0.000 0.818 111 A HN 0.216 nan 8.150 nan 0.000 0.445 112 V N 0.085 119.982 119.914 -0.028 0.000 2.341 112 V HA -0.126 3.994 4.120 0.000 0.000 0.240 112 V C 2.123 178.208 176.094 -0.016 0.000 1.035 112 V CA 1.852 64.154 62.300 0.002 0.000 1.033 112 V CB -0.983 30.842 31.823 0.004 0.000 0.678 112 V HN 0.499 nan 8.190 nan 0.000 0.464 113 N N 0.041 118.706 118.700 -0.060 0.000 2.244 113 N HA -0.090 4.650 4.740 0.000 0.000 0.183 113 N C 1.334 176.769 175.510 -0.124 0.000 1.016 113 N CA 1.154 54.148 53.050 -0.094 0.000 0.866 113 N CB -0.123 38.274 38.487 -0.149 0.000 0.980 113 N HN 0.357 nan 8.380 nan 0.000 0.430 114 L N 0.112 121.242 121.223 -0.155 0.000 2.488 114 L HA 0.216 4.556 4.340 0.000 0.000 0.186 114 L C 1.066 177.828 176.870 -0.180 0.000 1.124 114 L CA 1.302 56.039 54.840 -0.171 0.000 0.838 114 L CB -0.821 41.106 42.059 -0.220 0.000 1.107 114 L HN -0.154 nan 8.230 nan 0.000 0.494 115 D N 0.183 120.433 120.400 -0.250 0.000 2.116 115 D HA -0.164 4.476 4.640 0.000 0.000 0.193 115 D C 2.027 177.949 176.300 -0.631 0.000 0.998 115 D CA 1.621 55.329 54.000 -0.486 0.000 0.836 115 D CB -0.624 39.906 40.800 -0.451 0.000 0.951 115 D HN 0.524 nan 8.370 nan 0.000 0.449 116 G N 0.518 109.198 108.800 -0.200 0.000 2.440 116 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 116 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 116 G C 1.846 176.813 174.900 0.112 0.000 1.154 116 G CA 0.957 46.141 45.100 0.140 0.000 0.767 116 G HN 0.276 nan 8.290 nan 0.000 0.552 117 V N 0.455 120.378 119.914 0.015 0.000 2.427 117 V HA -0.084 4.037 4.120 0.000 0.000 0.248 117 V C 2.298 178.342 176.094 -0.084 0.000 1.051 117 V CA 1.628 63.926 62.300 -0.003 0.000 1.048 117 V CB -0.604 31.214 31.823 -0.007 0.000 0.666 117 V HN 0.391 nan 8.190 nan 0.000 0.456 118 F N 0.880 120.670 119.950 -0.266 0.000 2.075 118 F HA -0.150 4.377 4.527 0.000 0.000 0.297 118 F C 2.118 177.777 175.800 -0.236 0.000 1.113 118 F CA 1.358 59.200 58.000 -0.263 0.000 1.218 118 F CB -0.731 38.073 39.000 -0.328 0.000 0.984 118 F HN 0.144 nan 8.300 nan 0.000 0.472 119 F N 0.565 120.166 119.950 -0.581 0.000 2.091 119 F HA -0.183 4.344 4.527 0.000 0.000 0.299 119 F C 2.729 177.777 175.800 -1.253 0.000 1.103 119 F CA 0.755 58.223 58.000 -0.887 0.000 1.228 119 F CB -1.218 37.426 39.000 -0.593 0.000 0.984 119 F HN 0.155 nan 8.300 nan 0.000 0.477 120 G N -0.502 107.486 108.800 -1.354 0.000 2.421 120 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 120 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 120 G C 1.587 176.098 174.900 -0.648 0.000 1.171 120 G CA 1.398 45.511 45.100 -1.646 0.000 0.775 120 G HN 0.244 nan 8.290 nan 0.000 0.543 121 T N 0.170 114.479 114.554 -0.409 0.000 2.708 121 T HA -0.096 4.254 4.350 0.000 0.000 0.266 121 T C 2.309 176.855 174.700 -0.256 0.000 1.037 121 T CA 1.314 63.284 62.100 -0.217 0.000 1.146 121 T CB -0.128 68.678 68.868 -0.103 0.000 0.865 121 T HN 0.308 nan 8.240 nan 0.000 0.435 122 R N 0.358 120.623 120.500 -0.391 0.000 2.070 122 R HA -0.075 4.265 4.340 0.000 0.000 0.233 122 R C 2.419 178.502 176.300 -0.361 0.000 1.137 122 R CA 1.353 57.229 56.100 -0.374 0.000 0.945 122 R CB -0.520 29.413 30.300 -0.612 0.000 0.845 122 R HN 0.284 nan 8.270 nan 0.000 0.430 123 L N 0.649 121.585 121.223 -0.477 0.000 2.093 123 L HA 0.045 4.385 4.340 0.000 0.000 0.208 123 L C 2.158 178.666 176.870 -0.604 0.000 1.085 123 L CA 2.226 56.745 54.840 -0.535 0.000 0.755 123 L CB -0.971 40.720 42.059 -0.614 0.000 0.904 123 L HN 0.322 nan 8.230 nan 0.000 0.435 124 G N -0.023 108.494 108.800 -0.471 0.000 2.446 124 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 124 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 124 G C 1.626 176.427 174.900 -0.165 0.000 1.168 124 G CA 1.324 46.287 45.100 -0.228 0.000 0.771 124 G HN 0.484 nan 8.290 nan 0.000 0.551 125 I N 0.420 120.898 120.570 -0.154 0.000 2.179 125 I HA -0.239 3.931 4.170 0.000 0.000 0.242 125 I C 3.061 179.050 176.117 -0.214 0.000 1.088 125 I CA 1.366 62.600 61.300 -0.111 0.000 1.357 125 I CB -0.389 37.594 38.000 -0.027 0.000 1.051 125 I HN 0.258 nan 8.210 nan 0.000 0.409 126 Q N 0.250 119.904 119.800 -0.242 0.000 2.084 126 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 126 Q C 2.321 178.170 176.000 -0.251 0.000 0.978 126 Q CA 1.141 56.789 55.803 -0.259 0.000 0.844 126 Q CB -0.137 28.458 28.738 -0.239 0.000 0.898 126 Q HN 0.424 nan 8.270 nan 0.000 0.426 127 R N -0.047 120.290 120.500 -0.270 0.000 2.127 127 R HA 0.126 4.466 4.340 0.000 0.000 0.217 127 R C 1.802 178.059 176.300 -0.072 0.000 1.074 127 R CA 0.840 56.828 56.100 -0.186 0.000 0.991 127 R CB 0.046 30.180 30.300 -0.276 0.000 0.895 127 R HN 0.373 nan 8.270 nan 0.000 0.450 128 M N 1.263 120.828 119.600 -0.058 0.000 2.428 128 M HA 0.084 4.564 4.480 0.000 0.000 0.239 128 M C 0.421 176.689 176.300 -0.054 0.000 1.121 128 M CA 0.119 55.417 55.300 -0.003 0.000 1.019 128 M CB 0.268 32.907 32.600 0.064 0.000 1.485 128 M HN -0.087 nan 8.290 nan 0.000 0.484 129 K N 0.890 121.201 120.400 -0.149 0.000 2.202 129 K HA 0.207 4.527 4.320 0.000 0.000 0.264 129 K C -0.365 176.146 176.600 -0.149 0.000 1.010 129 K CA -0.182 55.982 56.287 -0.206 0.000 0.940 129 K CB 0.125 32.266 32.500 -0.599 0.000 0.983 129 K HN 0.215 nan 8.250 nan 0.000 0.475 130 N N 0.822 119.479 118.700 -0.071 0.000 2.727 130 N HA -0.201 4.539 4.740 0.000 0.000 0.249 130 N C -0.824 174.671 175.510 -0.025 0.000 1.048 130 N CA 0.763 53.796 53.050 -0.028 0.000 0.714 130 N CB -0.659 37.800 38.487 -0.047 0.000 0.959 130 N HN 0.633 nan 8.380 nan 0.000 0.544 131 K N -0.456 119.935 120.400 -0.016 0.000 2.501 131 K HA 0.198 4.518 4.320 0.000 0.000 0.204 131 K C 1.088 177.687 176.600 -0.001 0.000 1.067 131 K CA 0.359 56.640 56.287 -0.010 0.000 1.060 131 K CB 0.976 33.469 32.500 -0.013 0.000 0.873 131 K HN 0.321 nan 8.250 nan 0.000 0.540 132 G N 1.964 110.767 108.800 0.005 0.000 2.283 132 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 132 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 132 G C 0.533 175.434 174.900 0.002 0.000 1.029 132 G CA 0.394 45.498 45.100 0.006 0.000 0.840 132 G HN 0.296 nan 8.290 nan 0.000 0.505 133 L N -0.381 120.843 121.223 0.002 0.000 2.477 133 L HA 0.381 4.721 4.340 0.000 0.000 0.220 133 L C 2.069 178.933 176.870 -0.010 0.000 1.106 133 L CA 0.537 55.374 54.840 -0.003 0.000 0.851 133 L CB -0.047 42.014 42.059 0.003 0.000 0.994 133 L HN 0.924 nan 8.230 nan 0.000 0.462 134 G N 1.338 110.136 108.800 -0.003 0.000 2.324 134 G HA2 -0.210 3.750 3.960 0.000 0.000 0.292 134 G HA3 -0.210 3.750 3.960 0.000 0.000 0.292 134 G C 0.313 175.206 174.900 -0.012 0.000 1.079 134 G CA 0.029 45.124 45.100 -0.008 0.000 1.026 134 G HN 0.491 nan 8.290 nan 0.000 0.506 135 A N -0.285 122.539 122.820 0.006 0.000 2.498 135 A HA 0.732 5.052 4.320 0.000 0.000 0.239 135 A C 0.856 178.449 177.584 0.015 0.000 1.068 135 A CA 1.033 53.079 52.037 0.016 0.000 0.766 135 A CB 0.904 19.924 19.000 0.032 0.000 1.003 135 A HN 1.857 nan 8.150 nan 0.000 0.497 136 S N 1.381 117.092 115.700 0.018 0.000 2.619 136 S HA 0.600 5.070 4.470 0.000 0.000 0.280 136 S C -0.991 173.640 174.600 0.052 0.000 1.150 136 S CA -0.536 57.675 58.200 0.018 0.000 0.978 136 S CB 0.399 63.586 63.200 -0.022 0.000 1.041 136 S HN 0.546 nan 8.310 nan 0.000 0.485 137 I N 5.358 125.964 120.570 0.059 0.000 2.355 137 I HA 0.463 4.634 4.170 0.000 0.000 0.288 137 I C -0.726 175.436 176.117 0.075 0.000 0.999 137 I CA -0.586 60.760 61.300 0.076 0.000 1.163 137 I CB 1.523 39.562 38.000 0.064 0.000 1.316 137 I HN 0.550 nan 8.210 nan 0.000 0.454 138 I N 6.362 126.985 120.570 0.089 0.000 2.330 138 I HA 0.257 4.427 4.170 0.000 0.000 0.286 138 I C -0.436 175.724 176.117 0.070 0.000 1.025 138 I CA -0.508 60.842 61.300 0.083 0.000 1.197 138 I CB 0.704 38.763 38.000 0.098 0.000 1.358 138 I HN 0.478 nan 8.210 nan 0.000 0.467 139 N N 6.799 125.531 118.700 0.054 0.000 2.439 139 N HA 0.259 4.999 4.740 0.000 0.000 0.249 139 N C -0.386 175.113 175.510 -0.018 0.000 1.003 139 N CA -0.592 52.472 53.050 0.024 0.000 0.942 139 N CB 1.324 39.818 38.487 0.012 0.000 1.115 139 N HN 0.475 nan 8.380 nan 0.000 0.505 140 M N 1.897 121.488 119.600 -0.015 0.000 2.307 140 M HA 0.046 4.526 4.480 0.000 0.000 0.346 140 M C 0.772 177.006 176.300 -0.111 0.000 1.552 140 M CA 0.477 55.749 55.300 -0.046 0.000 1.116 140 M CB -0.085 32.510 32.600 -0.009 0.000 1.889 140 M HN 0.460 nan 8.290 nan 0.000 0.460 141 S N 2.582 118.148 115.700 -0.223 0.000 4.093 141 S HA 0.880 5.350 4.470 0.000 0.000 0.213 141 S C -0.463 174.041 174.600 -0.158 0.000 1.039 141 S CA 0.067 58.092 58.200 -0.291 0.000 1.687 141 S CB 0.741 63.564 63.200 -0.628 0.000 0.882 141 S HN 0.873 nan 8.310 nan 0.000 0.701 142 S N -1.480 114.180 115.700 -0.066 0.000 2.656 142 S HA 0.255 4.725 4.470 0.000 0.000 0.265 142 S C 0.566 175.335 174.600 0.281 0.000 1.110 142 S CA -0.040 58.227 58.200 0.112 0.000 0.821 142 S CB -0.241 63.046 63.200 0.144 0.000 1.099 142 S HN 0.809 nan 8.310 nan 0.000 0.471 143 I N 0.238 120.880 120.570 0.120 0.000 2.614 143 I HA 0.124 4.294 4.170 0.000 0.000 0.258 143 I C 1.454 177.657 176.117 0.144 0.000 1.189 143 I CA 1.008 62.348 61.300 0.067 0.000 1.462 143 I CB -0.418 37.392 38.000 -0.316 0.000 1.092 143 I HN 0.463 nan 8.210 nan 0.000 0.442 144 E N 2.010 122.287 120.200 0.129 0.000 2.515 144 E HA -0.022 4.328 4.350 0.000 0.000 0.201 144 E C 1.980 178.660 176.600 0.133 0.000 1.071 144 E CA 0.920 57.418 56.400 0.164 0.000 0.880 144 E CB -0.083 29.800 29.700 0.306 0.000 0.828 144 E HN 0.725 nan 8.360 nan 0.000 0.540 145 G N -1.274 107.639 108.800 0.189 0.000 2.887 145 G HA2 0.020 3.980 3.960 0.000 0.000 0.211 145 G HA3 0.020 3.980 3.960 0.000 0.000 0.211 145 G C 1.052 175.957 174.900 0.008 0.000 1.152 145 G CA -0.231 44.933 45.100 0.106 0.000 0.769 145 G HN 0.117 nan 8.290 nan 0.000 0.541 146 F N 0.117 120.088 119.950 0.035 0.000 2.514 146 F HA 0.301 4.828 4.527 0.001 0.000 0.281 146 F C 0.995 176.808 175.800 0.022 0.000 1.060 146 F CA 0.089 58.083 58.000 -0.010 0.000 1.397 146 F CB 0.602 39.571 39.000 -0.052 0.000 1.129 146 F HN 0.011 nan 8.300 nan 0.000 0.620 147 V N -1.965 118.098 119.914 0.247 0.000 2.960 147 V HA 0.929 5.049 4.120 0.000 0.000 0.315 147 V C 0.124 176.313 176.094 0.158 0.000 1.087 147 V CA -0.911 61.500 62.300 0.185 0.000 0.982 147 V CB 0.889 32.843 31.823 0.218 0.000 1.039 147 V HN 0.094 nan 8.190 nan 0.000 0.437 148 G N 0.252 109.134 108.800 0.137 0.000 2.502 148 G HA2 0.556 4.516 3.960 0.000 0.000 0.305 148 G HA3 0.556 4.516 3.960 0.000 0.000 0.305 148 G C -1.317 173.674 174.900 0.153 0.000 1.190 148 G CA -0.202 44.977 45.100 0.133 0.000 0.933 148 G HN 0.954 nan 8.290 nan 0.000 0.503 149 D N -0.129 120.361 120.400 0.149 0.000 2.936 149 D HA 0.266 4.906 4.640 0.000 0.000 0.238 149 D C -1.600 174.773 176.300 0.122 0.000 1.248 149 D CA -1.558 52.533 54.000 0.151 0.000 0.903 149 D CB 2.810 43.710 40.800 0.167 0.000 1.544 149 D HN 0.097 nan 8.370 nan 0.000 0.543 150 P HA -0.084 nan 4.420 nan 0.000 0.218 150 P C 0.577 177.925 177.300 0.079 0.000 1.146 150 P CA 0.690 63.839 63.100 0.082 0.000 0.813 150 P CB 0.428 32.169 31.700 0.068 0.000 0.778 151 S N -0.826 114.923 115.700 0.082 0.000 2.601 151 S HA 0.328 4.798 4.470 0.000 0.000 0.244 151 S C 0.737 175.383 174.600 0.077 0.000 1.001 151 S CA -0.294 57.948 58.200 0.069 0.000 0.984 151 S CB -0.128 63.101 63.200 0.049 0.000 0.842 151 S HN 0.104 nan 8.310 nan 0.000 0.474 152 L N 0.720 122.009 121.223 0.110 0.000 3.186 152 L HA 0.343 4.683 4.340 0.000 0.000 0.317 152 L C 1.745 178.734 176.870 0.199 0.000 1.296 152 L CA -0.419 54.508 54.840 0.145 0.000 0.870 152 L CB 0.123 42.274 42.059 0.153 0.000 1.302 152 L HN 0.372 nan 8.230 nan 0.000 0.590 153 G N 0.858 109.765 108.800 0.178 0.000 2.586 153 G HA2 -0.355 3.606 3.960 0.000 0.000 0.218 153 G HA3 -0.355 3.606 3.960 0.000 0.000 0.218 153 G C 1.606 176.671 174.900 0.275 0.000 1.216 153 G CA 1.293 46.519 45.100 0.211 0.000 0.786 153 G HN 0.498 nan 8.290 nan 0.000 0.583 154 A N -0.465 122.536 122.820 0.302 0.000 1.902 154 A HA -0.044 4.276 4.320 0.000 0.000 0.217 154 A C 2.269 179.885 177.584 0.053 0.000 1.181 154 A CA 1.879 54.031 52.037 0.191 0.000 0.623 154 A CB -0.744 18.353 19.000 0.161 0.000 0.818 154 A HN 0.488 nan 8.150 nan 0.000 0.443 155 Y N 1.099 121.403 120.300 0.008 0.000 2.097 155 Y HA -0.283 4.268 4.550 0.000 0.000 0.282 155 Y C 2.205 178.104 175.900 -0.003 0.000 1.152 155 Y CA 2.210 60.303 58.100 -0.011 0.000 1.136 155 Y CB -0.691 37.781 38.460 0.020 0.000 0.975 155 Y HN 0.482 nan 8.280 nan 0.000 0.498 156 N N -0.372 118.420 118.700 0.152 0.000 2.061 156 N HA -0.263 4.477 4.740 0.000 0.000 0.193 156 N C 1.988 177.492 175.510 -0.010 0.000 1.030 156 N CA 1.257 54.352 53.050 0.075 0.000 0.856 156 N CB -0.403 38.162 38.487 0.130 0.000 1.023 156 N HN 0.471 nan 8.380 nan 0.000 0.424 157 A N 0.825 123.653 122.820 0.014 0.000 1.865 157 A HA -0.218 4.103 4.320 0.000 0.000 0.217 157 A C 2.324 179.826 177.584 -0.136 0.000 1.191 157 A CA 2.184 54.211 52.037 -0.017 0.000 0.623 157 A CB -1.100 17.928 19.000 0.046 0.000 0.826 157 A HN 0.448 nan 8.150 nan 0.000 0.444 158 S N -0.427 115.132 115.700 -0.235 0.000 2.382 158 S HA -0.175 4.296 4.470 0.000 0.000 0.228 158 S C 1.810 176.262 174.600 -0.247 0.000 1.027 158 S CA 1.498 59.537 58.200 -0.269 0.000 0.991 158 S CB -0.275 62.738 63.200 -0.312 0.000 0.823 158 S HN 0.440 nan 8.310 nan 0.000 0.469 159 K N 1.348 121.574 120.400 -0.290 0.000 2.155 159 K HA 0.146 4.467 4.320 0.000 0.000 0.203 159 K C 2.326 178.849 176.600 -0.130 0.000 1.052 159 K CA 1.133 57.273 56.287 -0.244 0.000 0.948 159 K CB -1.223 31.097 32.500 -0.299 0.000 0.728 159 K HN 0.550 nan 8.250 nan 0.000 0.448 160 G N 1.024 109.759 108.800 -0.109 0.000 2.421 160 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 160 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 160 G C 1.685 176.530 174.900 -0.092 0.000 1.143 160 G CA 0.878 45.924 45.100 -0.089 0.000 0.784 160 G HN 0.339 nan 8.290 nan 0.000 0.541 161 A N 0.410 123.169 122.820 -0.101 0.000 1.855 161 A HA 0.077 4.398 4.320 0.000 0.000 0.215 161 A C 2.567 180.097 177.584 -0.091 0.000 1.191 161 A CA 1.744 53.722 52.037 -0.099 0.000 0.613 161 A CB -0.743 18.184 19.000 -0.122 0.000 0.829 161 A HN 0.227 nan 8.150 nan 0.000 0.442 162 V N 0.353 120.208 119.914 -0.099 0.000 2.392 162 V HA -0.282 3.838 4.120 0.000 0.000 0.249 162 V C 2.650 178.716 176.094 -0.047 0.000 1.059 162 V CA 2.325 64.580 62.300 -0.075 0.000 1.051 162 V CB -0.897 30.869 31.823 -0.095 0.000 0.658 162 V HN 0.675 nan 8.190 nan 0.000 0.455 163 R N -0.015 120.457 120.500 -0.046 0.000 2.083 163 R HA -0.158 4.182 4.340 0.000 0.000 0.237 163 R C 2.135 178.413 176.300 -0.036 0.000 1.137 163 R CA 1.925 58.018 56.100 -0.011 0.000 0.951 163 R CB -0.104 30.166 30.300 -0.050 0.000 0.851 163 R HN 0.394 nan 8.270 nan 0.000 0.434 164 I N 0.507 121.041 120.570 -0.061 0.000 2.585 164 I HA -0.148 4.022 4.170 0.000 0.000 0.254 164 I C 2.447 178.541 176.117 -0.037 0.000 1.129 164 I CA 0.738 62.004 61.300 -0.057 0.000 1.455 164 I CB -1.016 36.944 38.000 -0.067 0.000 1.111 164 I HN 0.356 nan 8.210 nan 0.000 0.433 165 M N 0.758 120.335 119.600 -0.038 0.000 2.149 165 M HA -0.207 4.273 4.480 0.000 0.000 0.261 165 M C 2.277 178.578 176.300 0.001 0.000 1.064 165 M CA 1.647 56.933 55.300 -0.023 0.000 1.102 165 M CB 0.032 32.615 32.600 -0.028 0.000 1.369 165 M HN 0.112 nan 8.290 nan 0.000 0.408 166 S N 0.777 116.480 115.700 0.004 0.000 2.382 166 S HA -0.130 4.341 4.470 0.000 0.000 0.228 166 S C 1.667 176.280 174.600 0.022 0.000 1.027 166 S CA 1.296 59.509 58.200 0.022 0.000 0.991 166 S CB -0.211 63.010 63.200 0.036 0.000 0.823 166 S HN 0.523 nan 8.310 nan 0.000 0.469 167 K N 1.102 121.508 120.400 0.008 0.000 2.057 167 K HA -0.051 4.269 4.320 0.000 0.000 0.207 167 K C 2.538 179.135 176.600 -0.006 0.000 1.049 167 K CA 1.307 57.593 56.287 -0.000 0.000 0.931 167 K CB -0.360 32.130 32.500 -0.017 0.000 0.714 167 K HN 0.266 nan 8.250 nan 0.000 0.440 168 S N 0.922 116.618 115.700 -0.007 0.000 2.353 168 S HA -0.205 4.265 4.470 0.000 0.000 0.222 168 S C 2.155 176.756 174.600 0.001 0.000 1.035 168 S CA 1.458 59.654 58.200 -0.007 0.000 1.025 168 S CB -0.287 62.910 63.200 -0.006 0.000 0.902 168 S HN 0.371 nan 8.310 nan 0.000 0.440 169 A N 1.582 124.412 122.820 0.017 0.000 1.883 169 A HA 0.108 4.428 4.320 0.000 0.000 0.217 169 A C 2.523 180.120 177.584 0.021 0.000 1.186 169 A CA 2.154 54.208 52.037 0.028 0.000 0.624 169 A CB -1.544 17.479 19.000 0.038 0.000 0.822 169 A HN 0.860 nan 8.150 nan 0.000 0.444 170 A N -0.341 122.489 122.820 0.017 0.000 1.908 170 A HA -0.088 4.232 4.320 0.000 0.000 0.218 170 A C 2.206 179.783 177.584 -0.013 0.000 1.181 170 A CA 1.631 53.675 52.037 0.012 0.000 0.627 170 A CB -0.628 18.381 19.000 0.015 0.000 0.818 170 A HN 0.492 nan 8.150 nan 0.000 0.445 171 L N -0.873 120.336 121.223 -0.023 0.000 2.005 171 L HA -0.194 4.147 4.340 0.000 0.000 0.207 171 L C 2.473 179.303 176.870 -0.067 0.000 1.072 171 L CA 1.790 56.605 54.840 -0.042 0.000 0.744 171 L CB -0.658 41.379 42.059 -0.038 0.000 0.895 171 L HN 0.433 nan 8.230 nan 0.000 0.433 172 D N -0.434 119.925 120.400 -0.068 0.000 2.104 172 D HA -0.205 4.435 4.640 0.000 0.000 0.194 172 D C 2.223 178.386 176.300 -0.229 0.000 0.994 172 D CA 1.577 55.503 54.000 -0.124 0.000 0.830 172 D CB -0.062 40.693 40.800 -0.075 0.000 0.959 172 D HN 0.315 nan 8.370 nan 0.000 0.452 173 C N 0.287 119.511 119.300 -0.127 0.000 2.413 173 C HA 0.009 4.469 4.460 0.000 0.000 0.276 173 C C 2.911 177.832 174.990 -0.115 0.000 1.248 173 C CA 0.988 59.946 59.018 -0.100 0.000 1.742 173 C CB -1.321 26.477 27.740 0.098 0.000 2.017 173 C HN 0.481 nan 8.230 nan 0.000 0.481 174 A N 0.328 123.106 122.820 -0.070 0.000 1.873 174 A HA -0.074 4.246 4.320 0.000 0.000 0.215 174 A C 2.105 179.643 177.584 -0.076 0.000 1.186 174 A CA 1.389 53.397 52.037 -0.048 0.000 0.616 174 A CB -0.664 18.314 19.000 -0.038 0.000 0.823 174 A HN 0.602 nan 8.150 nan 0.000 0.442 175 L N -0.979 120.180 121.223 -0.107 0.000 2.131 175 L HA -0.148 4.192 4.340 0.000 0.000 0.210 175 L C 1.964 178.746 176.870 -0.147 0.000 1.092 175 L CA 1.405 56.182 54.840 -0.106 0.000 0.759 175 L CB -0.287 41.711 42.059 -0.102 0.000 0.903 175 L HN 0.334 nan 8.230 nan 0.000 0.435 176 K N -0.676 119.561 120.400 -0.272 0.000 2.387 176 K HA 0.041 4.361 4.320 0.000 0.000 0.198 176 K C -0.482 176.003 176.600 -0.192 0.000 1.022 176 K CA -0.107 55.971 56.287 -0.348 0.000 1.128 176 K CB 0.355 32.363 32.500 -0.820 0.000 0.853 176 K HN 0.097 nan 8.250 nan 0.000 0.523 177 D N 0.455 120.801 120.400 -0.090 0.000 2.697 177 D HA -0.237 4.403 4.640 0.000 0.000 0.238 177 D C -0.095 176.307 176.300 0.171 0.000 1.152 177 D CA 0.949 54.970 54.000 0.034 0.000 0.666 177 D CB -1.505 39.319 40.800 0.040 0.000 1.037 177 D HN 0.500 nan 8.370 nan 0.000 0.423 178 Y N -0.328 119.974 120.300 0.002 0.000 2.546 178 Y HA -0.094 4.456 4.550 0.000 0.000 0.287 178 Y C 1.420 177.321 175.900 0.002 0.000 1.158 178 Y CA 0.142 58.241 58.100 -0.002 0.000 1.307 178 Y CB 0.413 38.869 38.460 -0.007 0.000 1.036 178 Y HN 0.118 nan 8.280 nan 0.000 0.532 179 D N 0.498 120.994 120.400 0.160 0.000 2.800 179 D HA -0.172 4.468 4.640 0.000 0.000 0.232 179 D C -1.530 174.818 176.300 0.079 0.000 1.137 179 D CA 0.362 54.416 54.000 0.090 0.000 0.718 179 D CB -1.232 39.604 40.800 0.061 0.000 1.084 179 D HN -0.017 nan 8.370 nan 0.000 0.432 180 V N 1.119 121.095 119.914 0.104 0.000 2.577 180 V HA 0.540 4.661 4.120 0.000 0.000 0.303 180 V C 0.553 176.688 176.094 0.069 0.000 1.042 180 V CA -0.805 61.544 62.300 0.083 0.000 0.872 180 V CB 2.010 33.895 31.823 0.104 0.000 0.998 180 V HN 0.119 nan 8.190 nan 0.000 0.423 181 R N 2.570 123.098 120.500 0.046 0.000 2.668 181 R HA 0.881 5.221 4.340 0.000 0.000 0.279 181 R C -1.437 174.890 176.300 0.045 0.000 0.976 181 R CA -0.746 55.376 56.100 0.037 0.000 0.978 181 R CB 2.343 32.654 30.300 0.018 0.000 1.133 181 R HN 0.500 nan 8.270 nan 0.000 0.484 182 V N 2.742 122.686 119.914 0.051 0.000 2.569 182 V HA 0.407 4.527 4.120 0.000 0.000 0.301 182 V C -0.669 175.479 176.094 0.091 0.000 1.044 182 V CA -0.917 61.420 62.300 0.062 0.000 0.874 182 V CB 1.746 33.600 31.823 0.052 0.000 1.002 182 V HN 0.796 nan 8.190 nan 0.000 0.424 183 N N 1.610 120.381 118.700 0.118 0.000 2.525 183 N HA 0.677 5.417 4.740 0.000 0.000 0.270 183 N C -0.819 174.807 175.510 0.193 0.000 1.321 183 N CA -0.533 52.639 53.050 0.205 0.000 0.797 183 N CB 2.908 41.567 38.487 0.286 0.000 1.529 183 N HN 0.750 nan 8.380 nan 0.000 0.491 184 T N -2.320 112.400 114.554 0.276 0.000 2.885 184 T HA 0.656 5.006 4.350 0.000 0.000 0.285 184 T C -0.422 174.441 174.700 0.270 0.000 1.019 184 T CA -0.626 61.582 62.100 0.179 0.000 1.010 184 T CB 1.408 70.360 68.868 0.140 0.000 1.022 184 T HN 0.101 nan 8.240 nan 0.000 0.466 185 V N 3.037 122.987 119.914 0.060 0.000 2.495 185 V HA 0.406 4.526 4.120 0.000 0.000 0.298 185 V C -0.402 175.636 176.094 -0.094 0.000 1.031 185 V CA -0.827 61.559 62.300 0.144 0.000 0.871 185 V CB 1.342 33.230 31.823 0.109 0.000 0.988 185 V HN 0.950 nan 8.190 nan 0.000 0.432 186 H N 4.446 123.620 119.070 0.174 0.000 2.697 186 H HA 0.325 4.881 4.556 0.000 0.000 0.270 186 H C -2.648 172.717 175.328 0.061 0.000 1.188 186 H CA -1.814 54.315 56.048 0.135 0.000 1.322 186 H CB 1.617 31.507 29.762 0.213 0.000 1.405 186 H HN 0.420 nan 8.280 nan 0.000 0.502 187 P HA 0.063 nan 4.420 nan 0.000 0.274 187 P C 0.813 178.103 177.300 -0.017 0.000 1.231 187 P CA -0.052 63.080 63.100 0.053 0.000 0.790 187 P CB 1.264 32.996 31.700 0.052 0.000 0.951 188 G N 0.653 109.416 108.800 -0.063 0.000 2.714 188 G HA2 0.233 4.193 3.960 0.000 0.000 0.197 188 G HA3 0.233 4.193 3.960 0.000 0.000 0.197 188 G C -0.820 173.987 174.900 -0.154 0.000 1.449 188 G CA -0.547 44.412 45.100 -0.235 0.000 1.065 188 G HN 0.411 nan 8.290 nan 0.000 0.575 189 Y N -0.010 120.263 120.300 -0.045 0.000 2.442 189 Y HA 0.317 4.868 4.550 0.000 0.000 0.330 189 Y C 0.340 176.249 175.900 0.015 0.000 1.129 189 Y CA -0.500 57.591 58.100 -0.015 0.000 1.365 189 Y CB 0.835 39.304 38.460 0.015 0.000 1.233 189 Y HN -0.080 nan 8.280 nan 0.000 0.529 190 I N 3.914 124.597 120.570 0.188 0.000 2.498 190 I HA 0.149 4.319 4.170 0.000 0.000 0.290 190 I C -0.183 175.986 176.117 0.086 0.000 1.032 190 I CA -1.445 59.926 61.300 0.117 0.000 1.073 190 I CB 1.863 39.912 38.000 0.082 0.000 1.251 190 I HN 0.549 nan 8.210 nan 0.000 0.426 191 K N 5.499 125.944 120.400 0.076 0.000 2.294 191 K HA 0.209 4.529 4.320 0.000 0.000 0.288 191 K C -0.189 176.429 176.600 0.031 0.000 1.072 191 K CA 0.163 56.479 56.287 0.048 0.000 0.960 191 K CB 0.091 32.621 32.500 0.051 0.000 1.043 191 K HN 0.852 nan 8.250 nan 0.000 0.455 192 T N 1.219 115.785 114.554 0.020 0.000 2.930 192 T HA 0.343 4.694 4.350 0.000 0.000 0.290 192 T C -2.109 172.592 174.700 0.003 0.000 1.052 192 T CA -2.103 60.004 62.100 0.011 0.000 1.017 192 T CB 1.643 70.519 68.868 0.014 0.000 1.137 192 T HN 0.146 nan 8.240 nan 0.000 0.511 193 P HA -0.103 nan 4.420 nan 0.000 0.216 193 P C 1.571 178.868 177.300 -0.005 0.000 1.157 193 P CA 0.744 63.843 63.100 -0.003 0.000 0.880 193 P CB -0.078 31.620 31.700 -0.002 0.000 0.791 194 L N -1.186 120.034 121.223 -0.004 0.000 2.042 194 L HA -0.162 4.178 4.340 0.000 0.000 0.210 194 L C 2.438 179.297 176.870 -0.018 0.000 1.076 194 L CA 1.733 56.567 54.840 -0.009 0.000 0.749 194 L CB -1.455 40.598 42.059 -0.009 0.000 0.893 194 L HN -0.138 nan 8.230 nan 0.000 0.432 195 V N -0.431 119.472 119.914 -0.019 0.000 2.343 195 V HA -0.294 3.826 4.120 0.000 0.000 0.247 195 V C 2.037 178.116 176.094 -0.025 0.000 1.051 195 V CA 1.850 64.132 62.300 -0.030 0.000 1.036 195 V CB -0.675 31.134 31.823 -0.024 0.000 0.654 195 V HN 0.468 nan 8.190 nan 0.000 0.451 196 D N 0.052 120.443 120.400 -0.015 0.000 2.263 196 D HA -0.146 4.494 4.640 0.000 0.000 0.208 196 D C 1.619 177.910 176.300 -0.014 0.000 0.971 196 D CA 1.168 55.161 54.000 -0.013 0.000 0.867 196 D CB -0.165 40.630 40.800 -0.008 0.000 0.929 196 D HN 0.500 nan 8.370 nan 0.000 0.492 197 D N 0.133 120.524 120.400 -0.016 0.000 2.289 197 D HA -0.014 4.626 4.640 0.000 0.000 0.207 197 D C 0.569 176.858 176.300 -0.018 0.000 0.966 197 D CA 0.125 54.116 54.000 -0.015 0.000 0.868 197 D CB 0.393 41.185 40.800 -0.013 0.000 0.943 197 D HN 0.136 nan 8.370 nan 0.000 0.514 198 L N 2.482 123.690 121.223 -0.025 0.000 2.268 198 L HA 0.271 4.611 4.340 0.000 0.000 0.289 198 L C -2.250 174.603 176.870 -0.030 0.000 1.064 198 L CA -1.542 53.280 54.840 -0.030 0.000 0.824 198 L CB 1.017 43.051 42.059 -0.042 0.000 1.202 198 L HN -0.306 nan 8.230 nan 0.000 0.433 199 P HA 0.159 nan 4.420 nan 0.000 0.264 199 P C 0.816 178.101 177.300 -0.025 0.000 1.193 199 P CA 0.469 63.557 63.100 -0.020 0.000 0.763 199 P CB 0.738 32.429 31.700 -0.015 0.000 0.810 200 G N 2.716 111.502 108.800 -0.024 0.000 2.168 200 G HA2 -0.333 3.628 3.960 0.000 0.000 0.263 200 G HA3 -0.333 3.628 3.960 0.000 0.000 0.263 200 G C 1.109 175.982 174.900 -0.045 0.000 0.977 200 G CA 0.455 45.539 45.100 -0.027 0.000 0.659 200 G HN 0.660 nan 8.290 nan 0.000 0.533 201 A N 0.069 122.856 122.820 -0.056 0.000 1.855 201 A HA 0.170 4.490 4.320 0.000 0.000 0.215 201 A C 1.986 179.502 177.584 -0.114 0.000 1.191 201 A CA 2.202 54.183 52.037 -0.093 0.000 0.613 201 A CB -0.407 18.539 19.000 -0.089 0.000 0.829 201 A HN 0.715 nan 8.150 nan 0.000 0.442 202 E N -0.602 119.555 120.200 -0.072 0.000 2.153 202 E HA -0.249 4.101 4.350 0.000 0.000 0.194 202 E C 1.909 178.489 176.600 -0.033 0.000 0.988 202 E CA 1.363 57.732 56.400 -0.051 0.000 0.811 202 E CB -0.050 29.643 29.700 -0.011 0.000 0.746 202 E HN 0.549 nan 8.360 nan 0.000 0.466 203 E N 0.521 120.704 120.200 -0.029 0.000 2.047 203 E HA -0.125 4.225 4.350 0.000 0.000 0.191 203 E C 1.747 178.336 176.600 -0.018 0.000 0.987 203 E CA 1.622 58.015 56.400 -0.012 0.000 0.799 203 E CB -0.399 29.295 29.700 -0.010 0.000 0.752 203 E HN 0.319 nan 8.360 nan 0.000 0.449 204 A N 0.062 122.855 122.820 -0.045 0.000 1.930 204 A HA -0.103 4.217 4.320 0.000 0.000 0.217 204 A C 2.248 179.798 177.584 -0.056 0.000 1.175 204 A CA 1.654 53.665 52.037 -0.044 0.000 0.627 204 A CB -0.490 18.474 19.000 -0.060 0.000 0.815 204 A HN 0.349 nan 8.150 nan 0.000 0.443 205 M N -0.529 118.979 119.600 -0.152 0.000 2.394 205 M HA -0.021 4.459 4.480 0.000 0.000 0.264 205 M C 1.657 178.017 176.300 0.099 0.000 1.073 205 M CA 0.980 56.151 55.300 -0.215 0.000 1.111 205 M CB 0.025 32.272 32.600 -0.589 0.000 1.401 205 M HN 0.279 nan 8.290 nan 0.000 0.448 206 S N -0.349 115.386 115.700 0.058 0.000 2.593 206 S HA 0.083 4.554 4.470 0.000 0.000 0.217 206 S C 0.586 175.230 174.600 0.073 0.000 0.966 206 S CA 0.047 58.300 58.200 0.089 0.000 0.914 206 S CB 0.002 63.250 63.200 0.080 0.000 0.776 206 S HN 0.363 nan 8.310 nan 0.000 0.523 207 Q N 1.790 121.628 119.800 0.064 0.000 2.300 207 Q HA 0.152 4.492 4.340 0.000 0.000 0.280 207 Q C 1.009 177.033 176.000 0.039 0.000 1.033 207 Q CA 0.084 55.913 55.803 0.044 0.000 0.903 207 Q CB 0.337 29.097 28.738 0.037 0.000 1.195 207 Q HN 0.185 nan 8.270 nan 0.000 0.386 208 R N 1.378 121.890 120.500 0.020 0.000 2.139 208 R HA -0.126 4.215 4.340 0.000 0.000 0.243 208 R C 1.869 178.154 176.300 -0.025 0.000 1.145 208 R CA 1.898 57.998 56.100 0.000 0.000 0.976 208 R CB -1.067 29.233 30.300 -0.001 0.000 0.866 208 R HN 0.776 nan 8.270 nan 0.000 0.449 209 T N -0.789 113.751 114.554 -0.023 0.000 2.962 209 T HA -0.008 4.342 4.350 0.000 0.000 0.270 209 T C 1.626 176.265 174.700 -0.101 0.000 1.088 209 T CA 0.777 62.846 62.100 -0.052 0.000 1.127 209 T CB 0.145 68.995 68.868 -0.030 0.000 0.883 209 T HN 0.016 nan 8.240 nan 0.000 0.493 210 K N 1.087 121.456 120.400 -0.052 0.000 2.216 210 K HA 0.206 4.526 4.320 0.000 0.000 0.207 210 K C 0.601 177.132 176.600 -0.116 0.000 1.041 210 K CA 0.785 57.025 56.287 -0.077 0.000 0.966 210 K CB -0.087 32.559 32.500 0.243 0.000 0.955 210 K HN 0.246 nan 8.250 nan 0.000 0.468 211 T N 3.473 118.070 114.554 0.072 0.000 2.842 211 T HA 0.248 4.598 4.350 0.000 0.000 0.308 211 T C -2.253 172.441 174.700 -0.011 0.000 1.041 211 T CA -1.507 60.636 62.100 0.072 0.000 0.964 211 T CB 2.077 71.037 68.868 0.153 0.000 0.972 211 T HN -0.148 nan 8.240 nan 0.000 0.460 212 P HA -0.107 nan 4.420 nan 0.000 0.217 212 P C 1.562 178.837 177.300 -0.042 0.000 1.151 212 P CA 1.274 64.348 63.100 -0.045 0.000 0.849 212 P CB 0.020 31.691 31.700 -0.050 0.000 0.787 213 M N -2.808 116.742 119.600 -0.083 0.000 2.460 213 M HA 0.025 4.505 4.480 0.000 0.000 0.263 213 M C 1.342 177.600 176.300 -0.070 0.000 1.071 213 M CA 1.465 56.695 55.300 -0.118 0.000 1.096 213 M CB -0.787 31.633 32.600 -0.299 0.000 1.408 213 M HN 0.103 nan 8.290 nan 0.000 0.463 214 G N 1.387 110.158 108.800 -0.048 0.000 2.143 214 G HA2 -0.233 3.727 3.960 0.000 0.000 0.249 214 G HA3 -0.233 3.727 3.960 0.000 0.000 0.249 214 G C 0.024 174.997 174.900 0.122 0.000 0.981 214 G CA 0.456 45.584 45.100 0.047 0.000 0.665 214 G HN 0.742 nan 8.290 nan 0.000 0.528 215 H N -1.623 117.490 119.070 0.072 0.000 3.037 215 H HA 0.606 5.162 4.556 0.000 0.000 0.336 215 H C -0.223 175.167 175.328 0.103 0.000 1.323 215 H CA -0.690 55.402 56.048 0.073 0.000 1.159 215 H CB 0.829 30.623 29.762 0.053 0.000 1.882 215 H HN 0.609 nan 8.280 nan 0.000 0.535 216 I N 0.077 120.781 120.570 0.223 0.000 3.078 216 I HA 0.662 4.832 4.170 0.000 0.000 0.318 216 I C 0.608 176.881 176.117 0.259 0.000 1.016 216 I CA 0.031 61.449 61.300 0.195 0.000 1.130 216 I CB 0.619 38.738 38.000 0.198 0.000 1.397 216 I HN 0.773 nan 8.210 nan 0.000 0.570 217 G N 2.116 111.025 108.800 0.182 0.000 2.510 217 G HA2 0.512 4.472 3.960 0.000 0.000 0.280 217 G HA3 0.512 4.472 3.960 0.000 0.000 0.280 217 G C -0.708 174.271 174.900 0.131 0.000 1.386 217 G CA -0.498 44.705 45.100 0.172 0.000 1.047 217 G HN 0.919 nan 8.290 nan 0.000 0.527 218 E N -1.182 119.079 120.200 0.103 0.000 2.359 218 E HA 0.426 4.776 4.350 0.000 0.000 0.266 218 E C -2.396 174.229 176.600 0.041 0.000 0.920 218 E CA -1.860 54.579 56.400 0.066 0.000 0.788 218 E CB 2.286 32.021 29.700 0.057 0.000 1.279 218 E HN 0.067 nan 8.360 nan 0.000 0.438 219 P HA -0.188 nan 4.420 nan 0.000 0.217 219 P C 0.628 177.893 177.300 -0.059 0.000 1.151 219 P CA 1.211 64.300 63.100 -0.020 0.000 0.849 219 P CB 0.090 31.770 31.700 -0.033 0.000 0.787 220 N N -0.837 117.816 118.700 -0.078 0.000 2.289 220 N HA -0.125 4.616 4.740 0.000 0.000 0.184 220 N C 1.221 176.667 175.510 -0.108 0.000 1.016 220 N CA 0.986 53.912 53.050 -0.207 0.000 0.872 220 N CB -0.804 37.568 38.487 -0.191 0.000 0.973 220 N HN 0.194 nan 8.380 nan 0.000 0.433 221 D N 0.476 120.907 120.400 0.052 0.000 2.178 221 D HA -0.087 4.553 4.640 0.000 0.000 0.201 221 D C 1.714 178.080 176.300 0.110 0.000 0.980 221 D CA 0.641 54.726 54.000 0.140 0.000 0.842 221 D CB 0.145 41.018 40.800 0.122 0.000 0.948 221 D HN 0.236 nan 8.370 nan 0.000 0.472 222 I N 0.715 121.310 120.570 0.043 0.000 2.703 222 I HA -0.010 4.160 4.170 0.000 0.000 0.259 222 I C 2.449 178.571 176.117 0.008 0.000 1.151 222 I CA 0.245 61.568 61.300 0.039 0.000 1.470 222 I CB -1.248 36.763 38.000 0.018 0.000 1.112 222 I HN -0.165 nan 8.210 nan 0.000 0.437 223 A N 0.528 123.299 122.820 -0.082 0.000 1.902 223 A HA -0.218 4.102 4.320 0.000 0.000 0.217 223 A C 2.271 179.845 177.584 -0.018 0.000 1.181 223 A CA 1.356 53.310 52.037 -0.138 0.000 0.623 223 A CB -1.042 17.784 19.000 -0.289 0.000 0.818 223 A HN 0.391 nan 8.150 nan 0.000 0.443 224 Y N -1.325 119.025 120.300 0.083 0.000 2.181 224 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 224 Y C 2.295 178.264 175.900 0.114 0.000 1.146 224 Y CA 1.008 59.166 58.100 0.097 0.000 1.164 224 Y CB -0.180 38.319 38.460 0.066 0.000 0.982 224 Y HN 0.379 nan 8.280 nan 0.000 0.515 225 I N -0.649 120.071 120.570 0.250 0.000 2.394 225 I HA -0.250 3.920 4.170 0.000 0.000 0.251 225 I C 2.017 178.245 176.117 0.184 0.000 1.136 225 I CA 1.015 62.425 61.300 0.184 0.000 1.425 225 I CB -0.599 37.486 38.000 0.141 0.000 1.079 225 I HN 0.244 nan 8.210 nan 0.000 0.425 226 C N -0.741 118.668 119.300 0.182 0.000 2.435 226 C HA -0.084 4.376 4.460 0.000 0.000 0.279 226 C C 2.824 178.024 174.990 0.351 0.000 1.321 226 C CA 0.870 60.022 59.018 0.223 0.000 1.752 226 C CB -0.921 26.911 27.740 0.154 0.000 1.959 226 C HN 0.413 nan 8.230 nan 0.000 0.500 227 V N 0.100 120.243 119.914 0.381 0.000 2.295 227 V HA -0.263 3.857 4.120 0.000 0.000 0.246 227 V C 2.122 178.273 176.094 0.095 0.000 1.049 227 V CA 2.426 64.874 62.300 0.246 0.000 1.024 227 V CB -1.003 30.977 31.823 0.262 0.000 0.648 227 V HN 0.620 nan 8.190 nan 0.000 0.447 228 Y N 0.757 121.077 120.300 0.033 0.000 2.097 228 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 228 Y C 2.188 178.038 175.900 -0.082 0.000 1.152 228 Y CA 1.833 59.914 58.100 -0.032 0.000 1.136 228 Y CB -0.429 38.004 38.460 -0.046 0.000 0.975 228 Y HN 0.157 nan 8.280 nan 0.000 0.498 229 L N -0.161 120.917 121.223 -0.242 0.000 2.191 229 L HA -0.165 4.175 4.340 0.000 0.000 0.212 229 L C 2.672 179.408 176.870 -0.224 0.000 1.103 229 L CA 1.009 55.642 54.840 -0.345 0.000 0.769 229 L CB -0.815 41.132 42.059 -0.187 0.000 0.908 229 L HN 0.405 nan 8.230 nan 0.000 0.438 230 A N -0.459 122.270 122.820 -0.151 0.000 2.021 230 A HA -0.013 4.307 4.320 0.000 0.000 0.216 230 A C 1.520 178.964 177.584 -0.232 0.000 1.163 230 A CA 0.722 52.645 52.037 -0.190 0.000 0.676 230 A CB -0.262 18.515 19.000 -0.371 0.000 0.818 230 A HN 0.442 nan 8.150 nan 0.000 0.453 231 S N -0.611 114.946 115.700 -0.238 0.000 2.632 231 S HA 0.179 4.649 4.470 0.000 0.000 0.267 231 S C 0.356 174.847 174.600 -0.182 0.000 1.276 231 S CA -0.023 58.061 58.200 -0.194 0.000 0.998 231 S CB 0.295 63.408 63.200 -0.144 0.000 0.953 231 S HN 0.444 nan 8.310 nan 0.000 0.547 232 N N 0.481 119.108 118.700 -0.121 0.000 2.609 232 N HA -0.052 4.688 4.740 0.000 0.000 0.190 232 N C 1.223 176.684 175.510 -0.081 0.000 1.157 232 N CA 0.454 53.452 53.050 -0.086 0.000 0.918 232 N CB -0.112 38.344 38.487 -0.052 0.000 0.978 232 N HN 0.700 nan 8.380 nan 0.000 0.448 233 E N 0.270 120.404 120.200 -0.109 0.000 2.204 233 E HA -0.099 4.251 4.350 0.000 0.000 0.195 233 E C 0.846 177.379 176.600 -0.112 0.000 0.990 233 E CA 0.937 57.303 56.400 -0.056 0.000 0.821 233 E CB 0.116 29.827 29.700 0.017 0.000 0.750 233 E HN 0.342 nan 8.360 nan 0.000 0.477 234 S N 0.362 115.859 115.700 -0.337 0.000 2.562 234 S HA 0.133 4.603 4.470 0.000 0.000 0.246 234 S C 1.058 175.601 174.600 -0.095 0.000 1.056 234 S CA -0.619 57.379 58.200 -0.337 0.000 1.042 234 S CB 0.055 62.728 63.200 -0.878 0.000 0.822 234 S HN 0.201 nan 8.310 nan 0.000 0.465 235 K N -0.064 120.329 120.400 -0.011 0.000 2.360 235 K HA -0.052 4.268 4.320 0.000 0.000 0.201 235 K C 0.919 177.622 176.600 0.171 0.000 1.046 235 K CA 0.983 57.302 56.287 0.053 0.000 0.940 235 K CB -0.382 32.149 32.500 0.052 0.000 0.748 235 K HN 0.450 nan 8.250 nan 0.000 0.465 236 F N 1.472 121.432 119.950 0.018 0.000 2.678 236 F HA 0.409 4.936 4.527 0.000 0.000 0.305 236 F C -0.038 175.810 175.800 0.080 0.000 1.090 236 F CA -1.360 56.668 58.000 0.047 0.000 1.272 236 F CB 0.591 39.624 39.000 0.055 0.000 1.060 236 F HN 0.011 nan 8.300 nan 0.000 0.576 237 A N 0.665 123.532 122.820 0.078 0.000 2.260 237 A HA 0.644 4.964 4.320 0.000 0.000 0.314 237 A C -0.257 177.362 177.584 0.058 0.000 1.257 237 A CA -0.117 51.976 52.037 0.093 0.000 0.871 237 A CB 0.502 19.669 19.000 0.278 0.000 1.166 237 A HN 0.183 nan 8.150 nan 0.000 0.522 238 T N 0.829 115.396 114.554 0.021 0.000 3.012 238 T HA 0.524 4.874 4.350 0.000 0.000 0.330 238 T C 0.638 175.353 174.700 0.025 0.000 1.321 238 T CA 0.819 62.938 62.100 0.032 0.000 1.067 238 T CB 0.827 69.686 68.868 -0.015 0.000 1.235 238 T HN 2.391 nan 8.240 nan 0.000 0.479 239 G N 2.417 111.253 108.800 0.059 0.000 2.162 239 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 239 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 239 G C 0.257 175.185 174.900 0.046 0.000 0.976 239 G CA 0.559 45.682 45.100 0.038 0.000 0.655 239 G HN 0.976 nan 8.290 nan 0.000 0.533 240 S N -0.224 115.536 115.700 0.100 0.000 2.713 240 S HA 0.639 5.109 4.470 0.000 0.000 0.283 240 S C -0.083 174.559 174.600 0.070 0.000 1.161 240 S CA -0.558 57.646 58.200 0.008 0.000 0.999 240 S CB 1.513 64.638 63.200 -0.125 0.000 1.039 240 S HN 0.434 nan 8.310 nan 0.000 0.548 241 E N 0.549 120.686 120.200 -0.105 0.000 2.165 241 E HA 0.410 4.760 4.350 0.000 0.000 0.266 241 E C -1.596 174.929 176.600 -0.125 0.000 0.889 241 E CA -0.243 56.236 56.400 0.131 0.000 0.756 241 E CB 1.075 30.868 29.700 0.156 0.000 1.131 241 E HN 0.340 nan 8.360 nan 0.000 0.411 242 F N 1.983 122.119 119.950 0.310 0.000 2.375 242 F HA 0.312 4.839 4.527 0.000 0.000 0.361 242 F C -0.249 175.666 175.800 0.192 0.000 1.117 242 F CA -1.008 57.110 58.000 0.196 0.000 1.037 242 F CB 1.082 40.193 39.000 0.185 0.000 1.192 242 F HN 0.160 nan 8.300 nan 0.000 0.452 243 V N 4.290 124.295 119.914 0.151 0.000 2.439 243 V HA 0.527 4.647 4.120 0.000 0.000 0.282 243 V C -0.281 175.849 176.094 0.060 0.000 1.039 243 V CA -0.742 61.591 62.300 0.055 0.000 0.913 243 V CB 1.714 33.417 31.823 -0.200 0.000 0.983 243 V HN 0.468 nan 8.190 nan 0.000 0.460 244 V N 4.453 124.406 119.914 0.066 0.000 2.454 244 V HA 0.347 4.467 4.120 0.000 0.000 0.267 244 V C -0.318 175.790 176.094 0.023 0.000 0.993 244 V CA -0.413 61.920 62.300 0.056 0.000 0.836 244 V CB 1.118 32.996 31.823 0.091 0.000 1.055 244 V HN 1.074 nan 8.190 nan 0.000 0.452 245 D N 1.590 121.984 120.400 -0.009 0.000 2.563 245 D HA 0.212 4.852 4.640 0.000 0.000 0.237 245 D C 1.332 177.627 176.300 -0.007 0.000 1.282 245 D CA 0.286 54.265 54.000 -0.034 0.000 0.816 245 D CB 0.676 41.432 40.800 -0.073 0.000 1.066 245 D HN 0.704 nan 8.370 nan 0.000 0.501 246 G N 0.285 109.079 108.800 -0.010 0.000 2.225 246 G HA2 -0.066 3.894 3.960 0.000 0.000 0.267 246 G HA3 -0.066 3.894 3.960 0.000 0.000 0.267 246 G C 1.233 176.117 174.900 -0.027 0.000 1.024 246 G CA 0.654 45.732 45.100 -0.036 0.000 0.784 246 G HN 1.460 nan 8.290 nan 0.000 0.507 247 G N -2.018 106.774 108.800 -0.012 0.000 2.175 247 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 247 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 247 G C 0.923 175.818 174.900 -0.009 0.000 0.982 247 G CA 1.280 46.367 45.100 -0.022 0.000 0.641 247 G HN 1.471 nan 8.290 nan 0.000 0.527 248 Y N 1.982 122.214 120.300 -0.114 0.000 2.069 248 Y HA -0.227 4.323 4.550 0.000 0.000 0.278 248 Y C 3.066 178.899 175.900 -0.111 0.000 1.175 248 Y CA 3.515 61.540 58.100 -0.125 0.000 1.134 248 Y CB -0.093 38.244 38.460 -0.204 0.000 0.965 248 Y HN 0.515 nan 8.280 nan 0.000 0.498 249 T N -2.214 112.426 114.554 0.143 0.000 3.129 249 T HA 0.257 4.607 4.350 0.000 0.000 0.251 249 T C 1.629 176.297 174.700 -0.053 0.000 1.117 249 T CA 0.364 62.487 62.100 0.038 0.000 1.034 249 T CB -0.202 68.615 68.868 -0.085 0.000 0.968 249 T HN 0.373 nan 8.240 nan 0.000 0.526 250 A N 1.499 124.283 122.820 -0.060 0.000 2.016 250 A HA 0.136 4.456 4.320 0.000 0.000 0.217 250 A C 1.466 179.014 177.584 -0.060 0.000 1.162 250 A CA 0.301 52.299 52.037 -0.064 0.000 0.662 250 A CB -0.282 18.684 19.000 -0.057 0.000 0.812 250 A HN 0.824 nan 8.150 nan 0.000 0.450 251 Q N 0.000 119.754 119.800 -0.076 0.000 2.315 251 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 251 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 251 Q CB 0.000 28.680 28.738 -0.096 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481