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 2eez_1_F DATA FIRST_RESID 1 DATA SEQUENCE MVIGVPKEIK TLENRVALTP GGVESLVRRG HTVLVERGAG EGSGLSDAEY DATA SEQUENCE ARAGAELVGR EEAWGAEMVV KVKEPLPEEY GFLREGLILF TYLHLAADRG DATA SEQUENCE LTEAMLRSGV TGIAYETVQL PDGTLPLLVP MSEVAGRMAP QVGAQFLEKP DATA SEQUENCE KGGRGVLLGG VPGVAPASVV ILGGGTVGTN AAKIALGMGA QVTILDVNHK DATA SEQUENCE RLQYLDDVFG GRVITLTATE ANIKKSVQHA DLLIGAVLXX XXXXXKLVTR DATA SEQUENCE DMLSLMKEGA VIVDVAXXXX XXXXXXXXXX XXXXXYVVDG VVHYGVANMP DATA SEQUENCE GAVPRTSTFA LTNQTLPYVL KLAEKGLDAL LEDAALLKGL NTHKGRLTHP DATA SEQUENCE GVAEAFGLPY TPPEEALRG 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 0.000 176.395 176.300 0.158 0.000 1.140 1 M CA 0.000 55.434 55.300 0.223 0.000 0.988 1 M CB 0.000 32.737 32.600 0.229 0.000 1.302 2 V N 3.513 123.477 119.914 0.085 0.000 2.328 2 V HA 0.499 4.619 4.120 0.000 0.000 0.278 2 V C -0.575 175.534 176.094 0.025 0.000 1.021 2 V CA -0.362 61.970 62.300 0.053 0.000 0.838 2 V CB 1.123 32.969 31.823 0.040 0.000 0.999 2 V HN 0.565 nan 8.190 nan 0.000 0.447 3 I N 4.147 124.723 120.570 0.010 0.000 2.354 3 I HA 0.637 4.807 4.170 0.000 0.000 0.292 3 I C 0.826 176.910 176.117 -0.055 0.000 0.989 3 I CA -0.144 61.139 61.300 -0.027 0.000 1.188 3 I CB 1.754 39.732 38.000 -0.035 0.000 1.342 3 I HN 0.673 nan 8.210 nan 0.000 0.457 4 G N 5.113 113.853 108.800 -0.100 0.000 2.379 4 G HA2 0.588 4.548 3.960 0.000 0.000 0.327 4 G HA3 0.588 4.548 3.960 0.000 0.000 0.327 4 G C -0.840 173.918 174.900 -0.236 0.000 1.145 4 G CA -0.355 44.645 45.100 -0.167 0.000 0.905 4 G HN 0.356 nan 8.290 nan 0.000 0.466 5 V N 4.370 124.137 119.914 -0.245 0.000 2.276 5 V HA 0.245 4.365 4.120 0.000 0.000 0.268 5 V C -2.145 173.761 176.094 -0.313 0.000 1.032 5 V CA -1.342 60.802 62.300 -0.260 0.000 0.810 5 V CB 1.252 32.956 31.823 -0.198 0.000 1.060 5 V HN 0.529 nan 8.190 nan 0.000 0.446 6 P HA 0.165 nan 4.420 nan 0.000 0.272 6 P C -0.343 176.831 177.300 -0.211 0.000 1.230 6 P CA -0.333 62.538 63.100 -0.381 0.000 0.788 6 P CB 0.770 32.090 31.700 -0.633 0.000 0.949 7 K N 2.058 122.383 120.400 -0.125 0.000 2.218 7 K HA 0.092 4.412 4.320 0.000 0.000 0.276 7 K C -0.166 176.420 176.600 -0.023 0.000 1.022 7 K CA -0.368 55.875 56.287 -0.074 0.000 0.946 7 K CB 0.436 32.907 32.500 -0.048 0.000 1.000 7 K HN 0.350 nan 8.250 nan 0.000 0.468 8 E N 4.625 124.819 120.200 -0.009 0.000 2.265 8 E HA -0.000 4.350 4.350 0.000 0.000 0.272 8 E C 0.817 177.441 176.600 0.040 0.000 1.067 8 E CA 0.147 56.562 56.400 0.027 0.000 0.900 8 E CB 0.488 30.207 29.700 0.032 0.000 1.017 8 E HN 0.611 nan 8.360 nan 0.000 0.431 9 I N -0.027 120.580 120.570 0.061 0.000 3.860 9 I HA 0.151 4.321 4.170 0.000 0.000 0.319 9 I C 0.955 177.101 176.117 0.049 0.000 1.279 9 I CA -0.289 61.045 61.300 0.056 0.000 1.220 9 I CB 0.178 38.219 38.000 0.069 0.000 1.027 9 I HN 0.045 nan 8.210 nan 0.000 0.428 10 K N 3.771 124.204 120.400 0.055 0.000 2.436 10 K HA 0.058 4.378 4.320 0.000 0.000 0.282 10 K C 0.367 176.990 176.600 0.039 0.000 1.044 10 K CA 0.210 56.526 56.287 0.048 0.000 1.028 10 K CB 0.394 32.929 32.500 0.059 0.000 0.919 10 K HN 0.431 nan 8.250 nan 0.000 0.474 11 T N 2.215 116.787 114.554 0.030 0.000 2.891 11 T HA 0.013 4.363 4.350 0.000 0.000 0.296 11 T C 1.039 175.757 174.700 0.031 0.000 1.025 11 T CA 0.153 62.269 62.100 0.027 0.000 1.149 11 T CB 0.042 68.922 68.868 0.020 0.000 1.007 11 T HN 0.812 nan 8.240 nan 0.000 0.528 12 L N -2.262 118.981 121.223 0.033 0.000 5.081 12 L HA -0.144 4.196 4.340 0.000 0.000 0.423 12 L C 0.529 177.424 176.870 0.042 0.000 1.019 12 L CA 1.031 55.893 54.840 0.037 0.000 1.223 12 L CB -1.601 40.480 42.059 0.037 0.000 1.940 12 L HN 0.767 nan 8.230 nan 0.000 0.675 13 E N 1.358 121.584 120.200 0.043 0.000 2.180 13 E HA 0.240 4.590 4.350 0.000 0.000 0.283 13 E C 0.520 177.147 176.600 0.045 0.000 1.061 13 E CA 0.219 56.648 56.400 0.049 0.000 0.861 13 E CB 0.484 30.216 29.700 0.054 0.000 1.056 13 E HN 0.293 nan 8.360 nan 0.000 0.407 14 N N 3.185 121.914 118.700 0.048 0.000 2.177 14 N HA 0.156 4.896 4.740 0.000 0.000 0.218 14 N C -0.309 175.226 175.510 0.043 0.000 1.182 14 N CA -0.322 52.754 53.050 0.044 0.000 0.882 14 N CB 0.597 39.113 38.487 0.048 0.000 1.052 14 N HN 0.177 nan 8.380 nan 0.000 0.519 15 R N 0.620 121.147 120.500 0.045 0.000 2.577 15 R HA 0.490 4.831 4.340 0.000 0.000 0.269 15 R C -0.791 175.519 176.300 0.016 0.000 1.084 15 R CA -0.375 55.746 56.100 0.035 0.000 1.163 15 R CB 1.585 31.918 30.300 0.054 0.000 1.100 15 R HN -0.159 nan 8.270 nan 0.000 0.547 16 V N 0.846 120.754 119.914 -0.009 0.000 2.686 16 V HA 0.377 4.497 4.120 0.000 0.000 0.306 16 V C 0.325 176.394 176.094 -0.042 0.000 1.065 16 V CA -0.276 62.010 62.300 -0.024 0.000 0.894 16 V CB 1.807 33.627 31.823 -0.005 0.000 1.004 16 V HN 0.933 nan 8.190 nan 0.000 0.424 17 A N 5.834 128.629 122.820 -0.041 0.000 2.216 17 A HA 0.279 4.599 4.320 0.000 0.000 0.214 17 A C 0.266 177.825 177.584 -0.043 0.000 1.160 17 A CA 1.114 53.128 52.037 -0.039 0.000 0.725 17 A CB -0.327 18.659 19.000 -0.024 0.000 0.784 17 A HN 0.887 nan 8.150 nan 0.000 0.472 18 L N -0.987 120.221 121.223 -0.025 0.000 2.505 18 L HA 0.475 4.815 4.340 0.000 0.000 0.259 18 L C -0.057 176.855 176.870 0.070 0.000 0.952 18 L CA 0.106 54.952 54.840 0.010 0.000 0.840 18 L CB 2.260 44.343 42.059 0.041 0.000 1.358 18 L HN 0.194 nan 8.230 nan 0.000 0.409 19 T N 0.581 115.115 114.554 -0.032 0.000 2.952 19 T HA 0.580 4.930 4.350 0.000 0.000 0.286 19 T C -2.294 172.301 174.700 -0.175 0.000 1.024 19 T CA -1.897 60.112 62.100 -0.151 0.000 1.029 19 T CB 1.602 70.278 68.868 -0.320 0.000 1.094 19 T HN 0.395 nan 8.240 nan 0.000 0.515 20 P HA -0.045 nan 4.420 nan 0.000 0.214 20 P C 1.880 179.102 177.300 -0.130 0.000 1.163 20 P CA 1.547 64.398 63.100 -0.415 0.000 0.889 20 P CB -0.462 30.964 31.700 -0.456 0.000 0.790 21 G N -0.820 107.939 108.800 -0.068 0.000 2.462 21 G HA2 -0.222 3.739 3.960 0.000 0.000 0.220 21 G HA3 -0.222 3.739 3.960 0.000 0.000 0.220 21 G C 1.699 176.601 174.900 0.003 0.000 1.121 21 G CA 1.002 46.099 45.100 -0.005 0.000 0.758 21 G HN 0.399 nan 8.290 nan 0.000 0.559 22 G N -0.005 108.791 108.800 -0.005 0.000 2.430 22 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 22 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 22 G C 1.668 176.580 174.900 0.020 0.000 1.146 22 G CA 0.882 45.986 45.100 0.007 0.000 0.793 22 G HN 0.300 nan 8.290 nan 0.000 0.537 23 V N 0.531 120.465 119.914 0.032 0.000 2.427 23 V HA -0.133 3.987 4.120 0.000 0.000 0.248 23 V C 2.540 178.661 176.094 0.044 0.000 1.051 23 V CA 2.092 64.427 62.300 0.058 0.000 1.048 23 V CB -0.156 31.731 31.823 0.106 0.000 0.666 23 V HN 0.515 nan 8.190 nan 0.000 0.456 24 E N 0.060 120.276 120.200 0.026 0.000 2.110 24 E HA -0.189 4.161 4.350 0.000 0.000 0.193 24 E C 2.337 178.956 176.600 0.032 0.000 0.988 24 E CA 1.526 57.941 56.400 0.025 0.000 0.804 24 E CB -0.044 29.662 29.700 0.011 0.000 0.745 24 E HN 0.609 nan 8.360 nan 0.000 0.458 25 S N 0.594 116.312 115.700 0.029 0.000 2.355 25 S HA -0.122 4.348 4.470 0.000 0.000 0.222 25 S C 1.821 176.456 174.600 0.058 0.000 1.031 25 S CA 0.679 58.899 58.200 0.033 0.000 0.993 25 S CB -0.155 63.057 63.200 0.021 0.000 0.859 25 S HN 0.236 nan 8.310 nan 0.000 0.453 26 L N 1.374 122.631 121.223 0.057 0.000 1.994 26 L HA -0.048 4.292 4.340 0.000 0.000 0.208 26 L C 2.457 179.438 176.870 0.185 0.000 1.071 26 L CA 1.474 56.376 54.840 0.104 0.000 0.745 26 L CB -1.661 40.416 42.059 0.029 0.000 0.892 26 L HN 0.214 nan 8.230 nan 0.000 0.431 27 V N -0.213 119.766 119.914 0.109 0.000 2.407 27 V HA -0.273 3.847 4.120 0.000 0.000 0.248 27 V C 2.746 178.877 176.094 0.061 0.000 1.055 27 V CA 1.656 64.006 62.300 0.084 0.000 1.049 27 V CB -0.626 31.231 31.823 0.058 0.000 0.662 27 V HN 0.413 nan 8.190 nan 0.000 0.455 28 R N 0.224 120.757 120.500 0.056 0.000 2.159 28 R HA -0.088 4.252 4.340 0.000 0.000 0.237 28 R C 1.809 178.131 176.300 0.037 0.000 1.131 28 R CA 1.300 57.422 56.100 0.037 0.000 0.982 28 R CB -0.066 30.254 30.300 0.034 0.000 0.868 28 R HN 0.427 nan 8.270 nan 0.000 0.453 29 R N -1.045 119.500 120.500 0.076 0.000 2.702 29 R HA 0.195 4.536 4.340 0.000 0.000 0.314 29 R C 0.374 176.623 176.300 -0.086 0.000 1.152 29 R CA 0.451 56.587 56.100 0.061 0.000 1.097 29 R CB 0.898 31.304 30.300 0.176 0.000 1.343 29 R HN 0.412 nan 8.270 nan 0.000 0.575 30 G N 0.775 109.523 108.800 -0.087 0.000 2.168 30 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 30 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 30 G C -0.127 174.622 174.900 -0.252 0.000 0.977 30 G CA 0.384 45.377 45.100 -0.178 0.000 0.659 30 G HN 0.496 nan 8.290 nan 0.000 0.533 31 H N -0.389 118.683 119.070 0.004 0.000 2.495 31 H HA 0.689 5.245 4.556 0.000 0.000 0.350 31 H C 0.612 175.944 175.328 0.007 0.000 1.202 31 H CA 0.485 56.536 56.048 0.004 0.000 1.322 31 H CB 1.490 31.255 29.762 0.004 0.000 1.544 31 H HN 0.228 nan 8.280 nan 0.000 0.565 32 T N 0.796 115.430 114.554 0.134 0.000 2.792 32 T HA 0.496 4.846 4.350 0.000 0.000 0.280 32 T C -1.114 173.625 174.700 0.064 0.000 0.990 32 T CA -0.824 61.321 62.100 0.075 0.000 0.960 32 T CB 0.192 69.087 68.868 0.045 0.000 0.939 32 T HN 0.319 nan 8.240 nan 0.000 0.439 33 V N 6.076 126.019 119.914 0.048 0.000 2.384 33 V HA 0.483 4.603 4.120 0.000 0.000 0.287 33 V C -0.573 175.522 176.094 0.002 0.000 1.020 33 V CA -0.967 61.347 62.300 0.025 0.000 0.850 33 V CB 1.170 33.017 31.823 0.039 0.000 0.987 33 V HN 0.732 nan 8.190 nan 0.000 0.436 34 L N 6.351 127.557 121.223 -0.027 0.000 2.288 34 L HA 0.411 4.751 4.340 0.000 0.000 0.283 34 L C 0.005 176.815 176.870 -0.101 0.000 1.072 34 L CA 0.077 54.887 54.840 -0.049 0.000 0.862 34 L CB 1.160 43.193 42.059 -0.044 0.000 1.245 34 L HN 0.450 nan 8.230 nan 0.000 0.432 35 V N 2.784 122.627 119.914 -0.119 0.000 2.432 35 V HA 0.246 4.366 4.120 0.000 0.000 0.275 35 V C 0.664 176.632 176.094 -0.210 0.000 1.043 35 V CA -0.908 61.257 62.300 -0.224 0.000 0.925 35 V CB 1.447 33.049 31.823 -0.368 0.000 0.985 35 V HN 0.639 nan 8.190 nan 0.000 0.466 36 E N 4.710 124.781 120.200 -0.215 0.000 2.384 36 E HA 0.138 4.488 4.350 0.000 0.000 0.266 36 E C 0.062 176.566 176.600 -0.160 0.000 1.012 36 E CA -0.566 55.741 56.400 -0.155 0.000 0.901 36 E CB 0.537 30.153 29.700 -0.140 0.000 0.967 36 E HN 0.511 nan 8.360 nan 0.000 0.435 37 R N 2.216 122.657 120.500 -0.098 0.000 2.583 37 R HA 0.042 4.382 4.340 0.000 0.000 0.274 37 R C 1.088 177.347 176.300 -0.068 0.000 0.998 37 R CA 0.993 57.049 56.100 -0.073 0.000 1.081 37 R CB 0.107 30.388 30.300 -0.031 0.000 0.940 37 R HN 0.929 nan 8.270 nan 0.000 0.413 38 G N 1.458 110.223 108.800 -0.058 0.000 2.184 38 G HA2 -0.410 3.550 3.960 0.000 0.000 0.264 38 G HA3 -0.410 3.550 3.960 0.000 0.000 0.264 38 G C 1.003 175.873 174.900 -0.050 0.000 0.975 38 G CA 0.451 45.532 45.100 -0.031 0.000 0.642 38 G HN 0.756 nan 8.290 nan 0.000 0.536 39 A N -0.001 122.746 122.820 -0.122 0.000 2.024 39 A HA 0.333 4.653 4.320 0.000 0.000 0.220 39 A C 2.485 180.027 177.584 -0.070 0.000 1.164 39 A CA 2.268 54.227 52.037 -0.131 0.000 0.643 39 A CB -0.475 18.384 19.000 -0.236 0.000 0.806 39 A HN 1.649 nan 8.150 nan 0.000 0.451 40 G N -1.449 107.340 108.800 -0.018 0.000 3.159 40 G HA2 0.231 4.191 3.960 0.000 0.000 0.232 40 G HA3 0.231 4.191 3.960 0.000 0.000 0.232 40 G C 1.000 175.969 174.900 0.116 0.000 1.116 40 G CA 0.474 45.652 45.100 0.130 0.000 0.767 40 G HN 0.583 nan 8.290 nan 0.000 0.547 41 E N 0.615 120.859 120.200 0.074 0.000 2.085 41 E HA -0.089 4.261 4.350 0.000 0.000 0.194 41 E C 2.628 179.264 176.600 0.060 0.000 0.994 41 E CA 0.897 57.337 56.400 0.067 0.000 0.801 41 E CB -0.165 29.563 29.700 0.046 0.000 0.743 41 E HN 0.341 nan 8.360 nan 0.000 0.453 42 G N 0.089 108.919 108.800 0.050 0.000 2.501 42 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 42 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 42 G C 1.342 176.277 174.900 0.059 0.000 1.114 42 G CA 0.808 45.937 45.100 0.049 0.000 0.757 42 G HN 0.130 nan 8.290 nan 0.000 0.559 43 S N -0.633 115.109 115.700 0.069 0.000 2.650 43 S HA 0.414 4.884 4.470 0.000 0.000 0.240 43 S C 1.443 176.107 174.600 0.107 0.000 1.007 43 S CA 0.346 58.597 58.200 0.084 0.000 0.984 43 S CB 0.569 63.807 63.200 0.063 0.000 0.910 43 S HN 1.088 nan 8.310 nan 0.000 0.509 44 G N 1.915 110.770 108.800 0.093 0.000 2.176 44 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 44 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 44 G C -0.145 174.816 174.900 0.101 0.000 1.024 44 G CA -0.030 45.125 45.100 0.091 0.000 0.755 44 G HN 0.498 nan 8.290 nan 0.000 0.507 45 L N 2.186 123.481 121.223 0.120 0.000 2.335 45 L HA 0.466 4.806 4.340 0.000 0.000 0.268 45 L C 1.193 178.188 176.870 0.207 0.000 1.037 45 L CA -0.256 54.656 54.840 0.121 0.000 0.895 45 L CB 1.237 43.360 42.059 0.105 0.000 1.266 45 L HN 0.389 nan 8.230 nan 0.000 0.439 46 S N -0.400 115.383 115.700 0.138 0.000 2.587 46 S HA 0.043 4.513 4.470 0.000 0.000 0.260 46 S C 0.725 175.471 174.600 0.242 0.000 1.353 46 S CA -0.474 57.815 58.200 0.148 0.000 0.995 46 S CB 1.005 64.258 63.200 0.087 0.000 0.912 46 S HN 0.523 nan 8.310 nan 0.000 0.568 47 D N 1.319 121.820 120.400 0.167 0.000 2.144 47 D HA 0.001 4.641 4.640 0.000 0.000 0.199 47 D C 2.210 178.607 176.300 0.162 0.000 0.984 47 D CA 1.710 55.805 54.000 0.160 0.000 0.834 47 D CB -0.909 39.932 40.800 0.067 0.000 0.955 47 D HN 0.689 nan 8.370 nan 0.000 0.465 48 A N 1.017 123.901 122.820 0.107 0.000 1.902 48 A HA -0.226 4.094 4.320 0.000 0.000 0.217 48 A C 2.066 179.689 177.584 0.066 0.000 1.181 48 A CA 1.528 53.609 52.037 0.074 0.000 0.623 48 A CB -0.566 18.463 19.000 0.049 0.000 0.818 48 A HN 0.198 nan 8.150 nan 0.000 0.443 49 E N -1.398 118.831 120.200 0.048 0.000 2.085 49 E HA -0.230 4.120 4.350 0.000 0.000 0.194 49 E C 1.807 178.368 176.600 -0.065 0.000 0.994 49 E CA 1.623 58.002 56.400 -0.036 0.000 0.801 49 E CB -0.324 29.311 29.700 -0.108 0.000 0.743 49 E HN 0.807 nan 8.360 nan 0.000 0.453 50 Y N 0.333 120.639 120.300 0.011 0.000 2.293 50 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 50 Y C 2.297 178.200 175.900 0.005 0.000 1.137 50 Y CA 0.996 59.098 58.100 0.003 0.000 1.202 50 Y CB -0.294 38.163 38.460 -0.006 0.000 0.990 50 Y HN 0.060 nan 8.280 nan 0.000 0.537 51 A N 0.405 123.316 122.820 0.152 0.000 1.855 51 A HA -0.174 4.146 4.320 0.000 0.000 0.215 51 A C 2.236 179.854 177.584 0.057 0.000 1.191 51 A CA 1.522 53.613 52.037 0.090 0.000 0.613 51 A CB -0.523 18.518 19.000 0.069 0.000 0.829 51 A HN 0.378 nan 8.150 nan 0.000 0.442 52 R N -0.332 120.191 120.500 0.039 0.000 2.120 52 R HA -0.072 4.268 4.340 0.000 0.000 0.234 52 R C 2.182 178.492 176.300 0.016 0.000 1.123 52 R CA 1.075 57.188 56.100 0.021 0.000 0.975 52 R CB -0.461 29.844 30.300 0.008 0.000 0.866 52 R HN 0.491 nan 8.270 nan 0.000 0.446 53 A N 0.230 123.058 122.820 0.013 0.000 2.216 53 A HA 0.091 4.411 4.320 0.000 0.000 0.214 53 A C 1.515 179.119 177.584 0.033 0.000 1.160 53 A CA 1.112 53.154 52.037 0.009 0.000 0.725 53 A CB -0.246 18.742 19.000 -0.020 0.000 0.784 53 A HN 0.499 nan 8.150 nan 0.000 0.472 54 G N -2.730 106.097 108.800 0.044 0.000 2.144 54 G HA2 0.166 4.126 3.960 0.000 0.000 0.218 54 G HA3 0.166 4.126 3.960 0.000 0.000 0.218 54 G C 0.304 175.238 174.900 0.057 0.000 0.988 54 G CA 0.241 45.368 45.100 0.045 0.000 0.659 54 G HN 1.510 nan 8.290 nan 0.000 0.522 55 A N -0.268 122.601 122.820 0.081 0.000 2.286 55 A HA 0.749 5.070 4.320 0.000 0.000 0.286 55 A C 0.218 177.836 177.584 0.055 0.000 1.097 55 A CA -0.234 51.852 52.037 0.082 0.000 0.821 55 A CB 0.620 19.704 19.000 0.140 0.000 1.076 55 A HN 0.371 nan 8.150 nan 0.000 0.490 56 E N 1.006 121.224 120.200 0.030 0.000 2.081 56 E HA 0.336 4.686 4.350 0.000 0.000 0.276 56 E C -1.131 175.466 176.600 -0.005 0.000 0.950 56 E CA -0.186 56.224 56.400 0.016 0.000 0.776 56 E CB 0.998 30.705 29.700 0.012 0.000 1.094 56 E HN 0.516 nan 8.360 nan 0.000 0.402 57 L N 4.936 126.158 121.223 -0.001 0.000 2.385 57 L HA 0.161 4.501 4.340 0.000 0.000 0.281 57 L C 0.332 177.189 176.870 -0.022 0.000 1.106 57 L CA -0.343 54.483 54.840 -0.024 0.000 0.856 57 L CB -0.347 41.709 42.059 -0.005 0.000 1.186 57 L HN 0.320 nan 8.230 nan 0.000 0.453 58 V N 0.694 120.585 119.914 -0.039 0.000 3.182 58 V HA 0.925 5.045 4.120 0.000 0.000 0.311 58 V C 0.436 176.516 176.094 -0.025 0.000 1.221 58 V CA -0.526 61.760 62.300 -0.023 0.000 1.060 58 V CB 1.328 33.139 31.823 -0.020 0.000 1.164 58 V HN 0.584 nan 8.190 nan 0.000 0.466 59 G N -0.779 108.019 108.800 -0.003 0.000 2.535 59 G HA2 0.377 4.337 3.960 0.000 0.000 0.303 59 G HA3 0.377 4.337 3.960 0.000 0.000 0.303 59 G C 0.442 175.349 174.900 0.013 0.000 1.237 59 G CA -0.486 44.620 45.100 0.010 0.000 0.986 59 G HN 0.850 nan 8.290 nan 0.000 0.494 60 R N -0.252 120.269 120.500 0.036 0.000 2.094 60 R HA -0.115 4.225 4.340 0.000 0.000 0.239 60 R C 2.330 178.682 176.300 0.087 0.000 1.137 60 R CA 2.115 58.247 56.100 0.054 0.000 0.943 60 R CB -0.517 29.835 30.300 0.087 0.000 0.850 60 R HN 0.625 nan 8.270 nan 0.000 0.433 61 E N 0.391 120.675 120.200 0.140 0.000 2.072 61 E HA -0.130 4.220 4.350 0.000 0.000 0.191 61 E C 1.987 178.691 176.600 0.172 0.000 0.985 61 E CA 1.279 57.816 56.400 0.229 0.000 0.801 61 E CB -0.149 29.708 29.700 0.262 0.000 0.750 61 E HN 0.448 nan 8.360 nan 0.000 0.452 62 E N 0.177 120.437 120.200 0.100 0.000 2.070 62 E HA -0.256 4.094 4.350 0.000 0.000 0.197 62 E C 2.028 178.647 176.600 0.032 0.000 1.004 62 E CA 1.105 57.544 56.400 0.066 0.000 0.805 62 E CB -0.186 29.534 29.700 0.033 0.000 0.744 62 E HN 0.291 nan 8.360 nan 0.000 0.451 63 A N 0.359 123.161 122.820 -0.030 0.000 1.908 63 A HA -0.197 4.123 4.320 0.000 0.000 0.218 63 A C 1.675 179.150 177.584 -0.183 0.000 1.181 63 A CA 1.430 53.378 52.037 -0.148 0.000 0.627 63 A CB -1.073 17.771 19.000 -0.259 0.000 0.818 63 A HN 0.417 nan 8.150 nan 0.000 0.445 64 W N -0.315 120.878 121.300 -0.178 0.000 2.699 64 W HA 0.164 4.824 4.660 0.000 0.000 0.249 64 W C 2.208 178.727 176.519 -0.001 0.000 1.280 64 W CA 0.606 57.859 57.345 -0.153 0.000 1.345 64 W CB -0.140 29.085 29.460 -0.392 0.000 1.128 64 W HN 0.391 nan 8.180 nan 0.000 0.642 65 G N 0.121 109.041 108.800 0.200 0.000 2.848 65 G HA2 0.202 4.162 3.960 0.000 0.000 0.208 65 G HA3 0.202 4.162 3.960 0.000 0.000 0.208 65 G C 0.796 175.756 174.900 0.101 0.000 1.152 65 G CA 0.260 45.457 45.100 0.162 0.000 0.789 65 G HN 0.179 nan 8.290 nan 0.000 0.531 66 A N 0.205 123.060 122.820 0.058 0.000 2.366 66 A HA 0.419 4.739 4.320 0.000 0.000 0.250 66 A C 1.183 178.795 177.584 0.046 0.000 1.099 66 A CA 0.143 52.198 52.037 0.029 0.000 0.794 66 A CB 0.471 19.459 19.000 -0.020 0.000 1.056 66 A HN 0.337 nan 8.150 nan 0.000 0.499 67 E N -0.697 119.525 120.200 0.037 0.000 2.107 67 E HA -0.047 4.303 4.350 0.000 0.000 0.191 67 E C 0.488 177.106 176.600 0.031 0.000 0.982 67 E CA 1.046 57.471 56.400 0.042 0.000 0.809 67 E CB 0.081 29.804 29.700 0.038 0.000 0.756 67 E HN 0.637 nan 8.360 nan 0.000 0.459 68 M N 1.363 120.966 119.600 0.006 0.000 2.142 68 M HA 0.279 4.759 4.480 0.000 0.000 0.299 68 M C -1.704 174.569 176.300 -0.045 0.000 0.960 68 M CA -0.470 54.823 55.300 -0.011 0.000 0.920 68 M CB 1.699 34.281 32.600 -0.030 0.000 1.541 68 M HN -0.252 nan 8.290 nan 0.000 0.429 69 V N 5.667 125.540 119.914 -0.068 0.000 2.407 69 V HA 0.411 4.531 4.120 0.000 0.000 0.278 69 V C -0.467 175.543 176.094 -0.140 0.000 1.037 69 V CA -0.548 61.633 62.300 -0.198 0.000 0.900 69 V CB 1.659 33.243 31.823 -0.399 0.000 0.983 69 V HN 0.663 nan 8.190 nan 0.000 0.459 70 V N 6.555 126.386 119.914 -0.138 0.000 2.347 70 V HA 0.499 4.620 4.120 0.000 0.000 0.280 70 V C 0.149 176.160 176.094 -0.139 0.000 1.021 70 V CA -0.600 61.671 62.300 -0.047 0.000 0.847 70 V CB 1.274 33.124 31.823 0.046 0.000 0.990 70 V HN 0.850 nan 8.190 nan 0.000 0.444 71 K N 2.721 123.027 120.400 -0.157 0.000 2.261 71 K HA 0.702 5.022 4.320 0.000 0.000 0.242 71 K C 0.084 176.634 176.600 -0.085 0.000 1.083 71 K CA -0.761 55.438 56.287 -0.147 0.000 0.880 71 K CB 2.401 34.805 32.500 -0.160 0.000 1.353 71 K HN 0.229 nan 8.250 nan 0.000 0.486 72 V N 0.163 120.068 119.914 -0.015 0.000 2.721 72 V HA 0.096 4.216 4.120 0.000 0.000 0.236 72 V C 0.228 176.415 176.094 0.154 0.000 1.116 72 V CA 0.793 63.150 62.300 0.095 0.000 1.148 72 V CB 0.144 32.037 31.823 0.118 0.000 0.886 72 V HN 0.491 nan 8.190 nan 0.000 0.490 73 K N 1.541 122.013 120.400 0.120 0.000 2.177 73 K HA 0.358 4.678 4.320 0.000 0.000 0.238 73 K C 0.012 176.676 176.600 0.106 0.000 1.015 73 K CA -0.543 55.833 56.287 0.148 0.000 0.922 73 K CB 0.580 33.160 32.500 0.132 0.000 1.127 73 K HN 0.373 nan 8.250 nan 0.000 0.469 74 E N 1.177 121.457 120.200 0.133 0.000 2.374 74 E HA 0.248 4.598 4.350 0.000 0.000 0.260 74 E C -2.439 174.272 176.600 0.185 0.000 1.101 74 E CA -2.051 54.430 56.400 0.134 0.000 0.907 74 E CB -0.446 29.340 29.700 0.143 0.000 1.014 74 E HN 0.111 nan 8.360 nan 0.000 0.427 75 P HA 0.108 nan 4.420 nan 0.000 0.267 75 P C -0.436 177.025 177.300 0.269 0.000 1.205 75 P CA 0.154 63.441 63.100 0.312 0.000 0.765 75 P CB 0.422 32.350 31.700 0.379 0.000 0.828 76 L N 6.047 127.342 121.223 0.119 0.000 2.454 76 L HA 0.275 4.616 4.340 0.000 0.000 0.256 76 L C -1.156 175.420 176.870 -0.490 0.000 1.136 76 L CA -2.083 52.724 54.840 -0.056 0.000 0.804 76 L CB 0.332 42.362 42.059 -0.049 0.000 1.181 76 L HN 0.244 nan 8.230 nan 0.000 0.469 77 P HA -0.250 nan 4.420 nan 0.000 0.215 77 P C 1.247 178.002 177.300 -0.908 0.000 1.163 77 P CA 1.257 63.454 63.100 -1.505 0.000 0.894 77 P CB 0.092 31.413 31.700 -0.632 0.000 0.791 78 E N 0.199 120.141 120.200 -0.431 0.000 2.333 78 E HA -0.245 4.106 4.350 0.000 0.000 0.200 78 E C 0.999 177.495 176.600 -0.174 0.000 1.010 78 E CA 1.141 57.402 56.400 -0.232 0.000 0.841 78 E CB -0.273 29.356 29.700 -0.119 0.000 0.757 78 E HN 0.387 nan 8.360 nan 0.000 0.508 79 E N -0.942 119.153 120.200 -0.176 0.000 2.481 79 E HA -0.020 4.330 4.350 0.000 0.000 0.198 79 E C 0.910 177.497 176.600 -0.021 0.000 1.027 79 E CA -0.298 56.078 56.400 -0.039 0.000 0.900 79 E CB 0.187 29.878 29.700 -0.016 0.000 0.993 79 E HN 0.323 nan 8.360 nan 0.000 0.482 80 Y N 0.731 120.939 120.300 -0.155 0.000 2.274 80 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 80 Y C 2.500 178.266 175.900 -0.224 0.000 1.145 80 Y CA 1.079 59.090 58.100 -0.148 0.000 1.203 80 Y CB -1.123 37.275 38.460 -0.103 0.000 0.984 80 Y HN 0.115 nan 8.280 nan 0.000 0.533 81 G N -0.927 107.747 108.800 -0.210 0.000 2.448 81 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 81 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 81 G C 1.354 175.996 174.900 -0.431 0.000 1.127 81 G CA 0.482 45.361 45.100 -0.369 0.000 0.766 81 G HN 0.387 nan 8.290 nan 0.000 0.552 82 F N 0.575 120.342 119.950 -0.305 0.000 2.604 82 F HA 0.283 4.810 4.527 0.000 0.000 0.298 82 F C 1.124 176.863 175.800 -0.102 0.000 1.131 82 F CA -0.154 57.656 58.000 -0.316 0.000 1.457 82 F CB -0.082 38.378 39.000 -0.900 0.000 1.095 82 F HN -0.080 nan 8.300 nan 0.000 0.574 83 L N 2.852 124.103 121.223 0.048 0.000 2.360 83 L HA 0.314 4.654 4.340 0.000 0.000 0.276 83 L C 0.329 177.235 176.870 0.061 0.000 1.121 83 L CA -0.051 54.844 54.840 0.092 0.000 0.845 83 L CB 0.403 42.486 42.059 0.041 0.000 1.143 83 L HN 0.190 nan 8.230 nan 0.000 0.452 84 R N 1.454 122.009 120.500 0.091 0.000 2.831 84 R HA 0.379 4.719 4.340 0.000 0.000 0.266 84 R C 0.218 176.555 176.300 0.060 0.000 1.051 84 R CA -0.943 55.193 56.100 0.061 0.000 0.943 84 R CB 1.475 31.819 30.300 0.073 0.000 1.228 84 R HN 0.434 nan 8.270 nan 0.000 0.467 85 E N 0.569 120.792 120.200 0.038 0.000 2.015 85 E HA -0.094 4.256 4.350 0.000 0.000 0.191 85 E C 1.643 178.274 176.600 0.051 0.000 0.991 85 E CA 1.704 58.121 56.400 0.028 0.000 0.802 85 E CB -0.464 29.237 29.700 0.001 0.000 0.759 85 E HN 0.809 nan 8.360 nan 0.000 0.447 86 G N 0.968 109.801 108.800 0.055 0.000 2.708 86 G HA2 -0.108 3.852 3.960 0.000 0.000 0.210 86 G HA3 -0.108 3.852 3.960 0.000 0.000 0.210 86 G C 0.506 175.455 174.900 0.083 0.000 1.141 86 G CA -0.105 45.035 45.100 0.067 0.000 0.788 86 G HN 0.163 nan 8.290 nan 0.000 0.531 87 L N 1.006 122.287 121.223 0.097 0.000 2.367 87 L HA 0.559 4.899 4.340 0.000 0.000 0.275 87 L C -0.258 176.673 176.870 0.101 0.000 1.129 87 L CA -0.971 53.934 54.840 0.109 0.000 0.839 87 L CB 1.173 43.324 42.059 0.153 0.000 1.133 87 L HN 0.035 nan 8.230 nan 0.000 0.453 88 I N 5.926 126.539 120.570 0.071 0.000 2.355 88 I HA 0.448 4.618 4.170 0.000 0.000 0.288 88 I C -1.497 174.648 176.117 0.047 0.000 0.999 88 I CA -0.448 60.879 61.300 0.043 0.000 1.163 88 I CB 1.295 39.288 38.000 -0.010 0.000 1.316 88 I HN 0.603 nan 8.210 nan 0.000 0.454 89 L N 8.378 129.644 121.223 0.071 0.000 2.282 89 L HA 0.608 4.948 4.340 0.000 0.000 0.288 89 L C -1.704 175.229 176.870 0.103 0.000 1.033 89 L CA -0.141 54.743 54.840 0.074 0.000 0.807 89 L CB 1.147 43.272 42.059 0.110 0.000 1.209 89 L HN 0.597 nan 8.230 nan 0.000 0.423 90 F N 5.092 124.946 119.950 -0.160 0.000 2.445 90 F HA 0.727 5.254 4.527 0.000 0.000 0.348 90 F C -0.144 175.324 175.800 -0.553 0.000 1.125 90 F CA -0.088 57.760 58.000 -0.253 0.000 0.983 90 F CB 1.215 40.169 39.000 -0.078 0.000 1.198 90 F HN 0.662 nan 8.300 nan 0.000 0.436 91 T N 3.681 117.588 114.554 -1.077 0.000 2.654 91 T HA 0.325 4.675 4.350 0.000 0.000 0.303 91 T C -1.935 171.985 174.700 -1.299 0.000 1.656 91 T CA -0.442 60.760 62.100 -1.497 0.000 0.971 91 T CB 0.240 68.788 68.868 -0.533 0.000 1.811 91 T HN 0.107 nan 8.240 nan 0.000 0.483 92 Y N 2.318 122.190 120.300 -0.714 0.000 2.436 92 Y HA 0.400 4.950 4.550 0.000 0.000 0.336 92 Y C 1.213 176.874 175.900 -0.398 0.000 1.049 92 Y CA -0.312 57.501 58.100 -0.479 0.000 1.294 92 Y CB 0.435 38.733 38.460 -0.269 0.000 1.179 92 Y HN 0.431 nan 8.280 nan 0.000 0.520 93 L N 1.415 122.490 121.223 -0.247 0.000 2.362 93 L HA 0.079 4.419 4.340 0.000 0.000 0.204 93 L C 0.244 177.109 176.870 -0.008 0.000 1.060 93 L CA 0.064 54.844 54.840 -0.100 0.000 0.827 93 L CB -0.201 41.813 42.059 -0.075 0.000 1.027 93 L HN 0.764 nan 8.230 nan 0.000 0.474 94 H N -0.510 118.579 119.070 0.032 0.000 2.692 94 H HA -0.162 4.394 4.556 0.000 0.000 0.316 94 H C 1.258 176.614 175.328 0.047 0.000 1.176 94 H CA -0.074 55.986 56.048 0.020 0.000 1.142 94 H CB -1.588 28.186 29.762 0.021 0.000 1.475 94 H HN 0.230 nan 8.280 nan 0.000 0.423 95 L N -0.697 120.594 121.223 0.113 0.000 2.042 95 L HA -0.238 4.102 4.340 0.000 0.000 0.210 95 L C 2.726 179.761 176.870 0.275 0.000 1.076 95 L CA 1.476 56.421 54.840 0.174 0.000 0.749 95 L CB -0.583 41.553 42.059 0.129 0.000 0.893 95 L HN 0.662 nan 8.230 nan 0.000 0.432 96 A N -0.159 122.713 122.820 0.087 0.000 2.186 96 A HA -0.050 4.270 4.320 0.000 0.000 0.219 96 A C 2.003 179.644 177.584 0.095 0.000 1.159 96 A CA 1.652 53.627 52.037 -0.103 0.000 0.680 96 A CB -0.472 18.443 19.000 -0.143 0.000 0.787 96 A HN 0.449 nan 8.150 nan 0.000 0.467 97 A N -1.640 121.302 122.820 0.204 0.000 2.503 97 A HA 0.386 4.706 4.320 0.000 0.000 0.263 97 A C 0.185 177.897 177.584 0.214 0.000 1.258 97 A CA 0.201 52.348 52.037 0.184 0.000 0.936 97 A CB 0.326 19.377 19.000 0.085 0.000 1.070 97 A HN 0.252 nan 8.150 nan 0.000 0.522 98 D N -0.261 120.317 120.400 0.296 0.000 2.445 98 D HA 0.137 4.777 4.640 0.000 0.000 0.236 98 D C 0.775 177.081 176.300 0.010 0.000 1.315 98 D CA -0.262 53.827 54.000 0.149 0.000 0.924 98 D CB 0.716 41.597 40.800 0.136 0.000 1.447 98 D HN 0.249 nan 8.370 nan 0.000 0.532 99 R N 1.786 122.137 120.500 -0.249 0.000 2.070 99 R HA -0.079 4.262 4.340 0.000 0.000 0.233 99 R C 2.018 178.117 176.300 -0.335 0.000 1.137 99 R CA 2.265 57.943 56.100 -0.704 0.000 0.945 99 R CB -0.412 29.421 30.300 -0.779 0.000 0.845 99 R HN 0.384 nan 8.270 nan 0.000 0.430 100 G N 1.424 110.122 108.800 -0.170 0.000 2.505 100 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 100 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 100 G C 1.282 176.093 174.900 -0.147 0.000 1.145 100 G CA 1.119 46.166 45.100 -0.090 0.000 0.761 100 G HN 0.345 nan 8.290 nan 0.000 0.571 101 L N 0.895 122.066 121.223 -0.087 0.000 1.988 101 L HA -0.005 4.335 4.340 0.000 0.000 0.207 101 L C 2.989 179.747 176.870 -0.187 0.000 1.071 101 L CA 2.840 57.580 54.840 -0.165 0.000 0.744 101 L CB -1.216 40.866 42.059 0.038 0.000 0.893 101 L HN 0.225 nan 8.230 nan 0.000 0.433 102 T N 0.009 114.508 114.554 -0.092 0.000 2.653 102 T HA -0.240 4.110 4.350 0.000 0.000 0.268 102 T C 1.631 176.272 174.700 -0.097 0.000 1.035 102 T CA 2.015 64.088 62.100 -0.045 0.000 1.154 102 T CB -0.413 68.472 68.868 0.028 0.000 0.862 102 T HN 0.546 nan 8.240 nan 0.000 0.441 103 E N 1.360 121.464 120.200 -0.160 0.000 2.072 103 E HA -0.026 4.324 4.350 0.000 0.000 0.191 103 E C 2.694 179.194 176.600 -0.167 0.000 0.985 103 E CA 0.956 57.270 56.400 -0.143 0.000 0.801 103 E CB -0.320 29.290 29.700 -0.150 0.000 0.750 103 E HN 0.526 nan 8.360 nan 0.000 0.452 104 A N 1.697 124.350 122.820 -0.279 0.000 1.908 104 A HA -0.204 4.116 4.320 0.000 0.000 0.218 104 A C 2.242 179.677 177.584 -0.248 0.000 1.181 104 A CA 1.624 53.435 52.037 -0.376 0.000 0.627 104 A CB -0.529 17.919 19.000 -0.920 0.000 0.818 104 A HN 0.135 nan 8.150 nan 0.000 0.445 105 M N -0.880 118.599 119.600 -0.201 0.000 2.175 105 M HA -0.051 4.429 4.480 0.000 0.000 0.264 105 M C 2.086 178.360 176.300 -0.042 0.000 1.063 105 M CA 1.201 56.448 55.300 -0.088 0.000 1.119 105 M CB -0.422 32.153 32.600 -0.041 0.000 1.377 105 M HN 0.365 nan 8.290 nan 0.000 0.415 106 L N -0.676 120.522 121.223 -0.042 0.000 2.109 106 L HA -0.155 4.185 4.340 0.000 0.000 0.207 106 L C 2.634 179.485 176.870 -0.032 0.000 1.086 106 L CA 1.113 55.943 54.840 -0.017 0.000 0.760 106 L CB -0.546 41.511 42.059 -0.004 0.000 0.910 106 L HN 0.251 nan 8.230 nan 0.000 0.437 107 R N -0.054 120.413 120.500 -0.054 0.000 2.075 107 R HA -0.127 4.213 4.340 0.000 0.000 0.232 107 R C 2.597 178.870 176.300 -0.044 0.000 1.126 107 R CA 1.700 57.770 56.100 -0.051 0.000 0.963 107 R CB -0.416 29.845 30.300 -0.064 0.000 0.858 107 R HN 0.468 nan 8.270 nan 0.000 0.435 108 S N -0.729 114.942 115.700 -0.048 0.000 2.402 108 S HA -0.016 4.454 4.470 0.000 0.000 0.229 108 S C 1.569 176.160 174.600 -0.015 0.000 1.021 108 S CA 0.866 59.048 58.200 -0.031 0.000 0.974 108 S CB 0.008 63.192 63.200 -0.027 0.000 0.800 108 S HN 0.532 nan 8.310 nan 0.000 0.484 109 G N 0.440 109.231 108.800 -0.015 0.000 2.136 109 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 109 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 109 G C 0.069 174.978 174.900 0.014 0.000 0.989 109 G CA 0.113 45.203 45.100 -0.017 0.000 0.682 109 G HN 1.027 nan 8.290 nan 0.000 0.522 110 V N 1.430 121.368 119.914 0.041 0.000 2.637 110 V HA 0.635 4.755 4.120 0.000 0.000 0.296 110 V C 1.194 177.359 176.094 0.118 0.000 1.046 110 V CA 0.854 63.204 62.300 0.083 0.000 1.066 110 V CB 1.438 33.316 31.823 0.091 0.000 0.968 110 V HN 0.973 nan 8.190 nan 0.000 0.483 111 T N 5.271 119.925 114.554 0.167 0.000 2.727 111 T HA 0.553 4.903 4.350 0.000 0.000 0.295 111 T C 0.094 174.855 174.700 0.101 0.000 0.915 111 T CA 0.142 62.358 62.100 0.194 0.000 1.066 111 T CB -0.124 68.887 68.868 0.238 0.000 0.891 111 T HN 1.122 nan 8.240 nan 0.000 0.516 112 G N 5.163 114.016 108.800 0.088 0.000 2.417 112 G HA2 0.631 4.591 3.960 0.000 0.000 0.320 112 G HA3 0.631 4.591 3.960 0.000 0.000 0.320 112 G C -0.539 174.394 174.900 0.055 0.000 1.204 112 G CA -0.804 44.336 45.100 0.067 0.000 0.923 112 G HN 0.863 nan 8.290 nan 0.000 0.466 113 I N 1.989 122.604 120.570 0.075 0.000 2.378 113 I HA 0.486 4.657 4.170 0.000 0.000 0.291 113 I C 0.455 176.651 176.117 0.133 0.000 0.992 113 I CA -0.810 60.566 61.300 0.127 0.000 1.154 113 I CB 2.040 40.110 38.000 0.117 0.000 1.315 113 I HN 0.508 nan 8.210 nan 0.000 0.448 114 A N 5.276 128.116 122.820 0.034 0.000 2.292 114 A HA 0.462 4.782 4.320 0.000 0.000 0.319 114 A C 0.158 177.696 177.584 -0.076 0.000 1.206 114 A CA -0.411 51.553 52.037 -0.122 0.000 0.835 114 A CB 0.408 19.333 19.000 -0.126 0.000 1.164 114 A HN 0.664 nan 8.150 nan 0.000 0.505 115 Y N 1.494 121.592 120.300 -0.337 0.000 2.097 115 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 115 Y C 2.582 178.388 175.900 -0.156 0.000 1.152 115 Y CA 1.941 59.781 58.100 -0.433 0.000 1.136 115 Y CB -0.415 37.529 38.460 -0.861 0.000 0.975 115 Y HN 0.839 nan 8.280 nan 0.000 0.498 116 E N 0.304 120.598 120.200 0.156 0.000 2.333 116 E HA -0.162 4.188 4.350 0.000 0.000 0.198 116 E C 1.379 178.013 176.600 0.056 0.000 1.007 116 E CA 1.788 58.270 56.400 0.137 0.000 0.845 116 E CB -0.850 28.920 29.700 0.117 0.000 0.766 116 E HN 0.575 nan 8.360 nan 0.000 0.507 117 T N -1.621 112.943 114.554 0.017 0.000 3.069 117 T HA 0.226 4.576 4.350 0.000 0.000 0.252 117 T C 0.805 175.544 174.700 0.065 0.000 1.053 117 T CA -0.276 61.845 62.100 0.036 0.000 0.964 117 T CB 0.024 68.877 68.868 -0.024 0.000 1.005 117 T HN -0.055 nan 8.240 nan 0.000 0.532 118 V N 2.492 122.429 119.914 0.038 0.000 2.493 118 V HA 0.252 4.372 4.120 0.000 0.000 0.292 118 V C 0.046 176.155 176.094 0.025 0.000 1.016 118 V CA 0.101 62.408 62.300 0.013 0.000 1.097 118 V CB 0.447 32.211 31.823 -0.098 0.000 0.947 118 V HN 0.598 nan 8.190 nan 0.000 0.479 119 Q N 4.554 124.383 119.800 0.049 0.000 2.331 119 Q HA 0.587 4.927 4.340 0.000 0.000 0.272 119 Q C -1.293 174.742 176.000 0.059 0.000 1.062 119 Q CA -0.797 55.038 55.803 0.053 0.000 0.806 119 Q CB 2.027 30.801 28.738 0.060 0.000 1.312 119 Q HN 0.679 nan 8.270 nan 0.000 0.431 120 L N 4.272 125.528 121.223 0.055 0.000 2.439 120 L HA 0.321 4.661 4.340 0.000 0.000 0.259 120 L C -1.639 175.255 176.870 0.041 0.000 1.129 120 L CA -1.898 52.975 54.840 0.055 0.000 0.803 120 L CB 0.400 42.491 42.059 0.053 0.000 1.161 120 L HN 0.638 nan 8.230 nan 0.000 0.462 121 P HA -0.204 nan 4.420 nan 0.000 0.215 121 P C 0.733 178.046 177.300 0.020 0.000 1.157 121 P CA 1.314 64.430 63.100 0.027 0.000 0.874 121 P CB -0.000 31.714 31.700 0.024 0.000 0.790 122 D N -1.721 118.689 120.400 0.017 0.000 2.378 122 D HA -0.011 4.629 4.640 0.000 0.000 0.227 122 D C 1.407 177.714 176.300 0.012 0.000 1.012 122 D CA 1.114 55.121 54.000 0.010 0.000 0.905 122 D CB -0.907 39.895 40.800 0.003 0.000 0.895 122 D HN 0.314 nan 8.370 nan 0.000 0.532 123 G N -0.144 108.668 108.800 0.020 0.000 2.195 123 G HA2 -0.250 3.711 3.960 0.000 0.000 0.224 123 G HA3 -0.250 3.711 3.960 0.000 0.000 0.224 123 G C 0.471 175.387 174.900 0.026 0.000 0.990 123 G CA 0.399 45.512 45.100 0.022 0.000 0.639 123 G HN 0.821 nan 8.290 nan 0.000 0.514 124 T N -0.337 114.233 114.554 0.026 0.000 2.899 124 T HA 0.610 4.960 4.350 0.000 0.000 0.295 124 T C 0.510 175.232 174.700 0.036 0.000 1.033 124 T CA -0.418 61.699 62.100 0.028 0.000 1.084 124 T CB 1.230 70.112 68.868 0.024 0.000 0.979 124 T HN 0.629 nan 8.240 nan 0.000 0.532 125 L N 4.855 126.101 121.223 0.038 0.000 2.417 125 L HA 0.306 4.646 4.340 0.000 0.000 0.258 125 L C -1.181 175.710 176.870 0.035 0.000 1.088 125 L CA -2.174 52.691 54.840 0.041 0.000 0.975 125 L CB 1.056 43.148 42.059 0.055 0.000 1.341 125 L HN 0.596 nan 8.230 nan 0.000 0.431 126 P HA -0.191 nan 4.420 nan 0.000 0.220 126 P C 1.106 178.401 177.300 -0.008 0.000 1.144 126 P CA 1.357 64.473 63.100 0.027 0.000 0.800 126 P CB 0.446 32.184 31.700 0.064 0.000 0.772 127 L N -2.127 119.064 121.223 -0.054 0.000 2.607 127 L HA 0.126 4.467 4.340 0.000 0.000 0.228 127 L C 2.180 179.068 176.870 0.031 0.000 1.123 127 L CA -0.027 54.730 54.840 -0.138 0.000 0.890 127 L CB -0.186 41.674 42.059 -0.331 0.000 1.103 127 L HN -0.019 nan 8.230 nan 0.000 0.468 128 L N -1.460 119.824 121.223 0.103 0.000 2.500 128 L HA 0.132 4.472 4.340 0.000 0.000 0.219 128 L C 2.102 179.029 176.870 0.095 0.000 1.057 128 L CA 1.020 55.961 54.840 0.168 0.000 0.854 128 L CB 0.113 42.255 42.059 0.138 0.000 1.078 128 L HN -0.161 nan 8.230 nan 0.000 0.480 129 V N 1.553 121.505 119.914 0.063 0.000 2.282 129 V HA -0.229 3.891 4.120 0.000 0.000 0.249 129 V C -0.192 175.932 176.094 0.051 0.000 1.057 129 V CA 2.513 64.843 62.300 0.049 0.000 1.032 129 V CB -1.658 30.189 31.823 0.040 0.000 0.645 129 V HN 0.329 nan 8.190 nan 0.000 0.447 130 P HA -0.184 nan 4.420 nan 0.000 0.215 130 P C 1.930 179.266 177.300 0.061 0.000 1.157 130 P CA 1.637 64.767 63.100 0.051 0.000 0.874 130 P CB -0.135 31.589 31.700 0.039 0.000 0.790 131 M N -1.312 118.332 119.600 0.074 0.000 2.200 131 M HA -0.048 4.432 4.480 0.000 0.000 0.265 131 M C 2.089 178.413 176.300 0.040 0.000 1.066 131 M CA 1.594 56.929 55.300 0.058 0.000 1.127 131 M CB -1.874 30.750 32.600 0.040 0.000 1.379 131 M HN -0.116 nan 8.290 nan 0.000 0.420 132 S N 0.546 116.269 115.700 0.039 0.000 2.382 132 S HA -0.151 4.320 4.470 0.000 0.000 0.228 132 S C 1.842 176.468 174.600 0.043 0.000 1.027 132 S CA 1.205 59.426 58.200 0.035 0.000 0.991 132 S CB -0.201 63.020 63.200 0.036 0.000 0.823 132 S HN 0.516 nan 8.310 nan 0.000 0.469 133 E N 0.449 120.677 120.200 0.047 0.000 2.047 133 E HA -0.119 4.231 4.350 0.000 0.000 0.191 133 E C 2.316 178.946 176.600 0.051 0.000 0.987 133 E CA 1.488 57.918 56.400 0.050 0.000 0.799 133 E CB -0.229 29.501 29.700 0.050 0.000 0.752 133 E HN 0.523 nan 8.360 nan 0.000 0.449 134 V N -1.034 118.911 119.914 0.052 0.000 2.667 134 V HA 0.016 4.136 4.120 0.000 0.000 0.252 134 V C 2.099 178.224 176.094 0.051 0.000 1.065 134 V CA 1.460 63.791 62.300 0.053 0.000 1.083 134 V CB -0.243 31.615 31.823 0.059 0.000 0.692 134 V HN 0.196 nan 8.190 nan 0.000 0.468 135 A N 1.216 124.065 122.820 0.048 0.000 1.930 135 A HA 0.101 4.421 4.320 0.000 0.000 0.217 135 A C 2.345 179.958 177.584 0.048 0.000 1.175 135 A CA 1.822 53.888 52.037 0.048 0.000 0.627 135 A CB -1.395 17.627 19.000 0.038 0.000 0.815 135 A HN 0.706 nan 8.150 nan 0.000 0.443 136 G N -0.599 108.229 108.800 0.046 0.000 2.404 136 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 136 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 136 G C 1.621 176.548 174.900 0.045 0.000 1.174 136 G CA 0.583 45.711 45.100 0.047 0.000 0.780 136 G HN 0.371 nan 8.290 nan 0.000 0.537 137 R N -0.168 120.360 120.500 0.046 0.000 2.120 137 R HA 0.104 4.444 4.340 0.000 0.000 0.234 137 R C 2.434 178.754 176.300 0.034 0.000 1.123 137 R CA 0.614 56.738 56.100 0.041 0.000 0.975 137 R CB -0.611 29.714 30.300 0.042 0.000 0.866 137 R HN 0.317 nan 8.270 nan 0.000 0.446 138 M N -0.163 119.461 119.600 0.038 0.000 2.288 138 M HA 0.061 4.541 4.480 0.000 0.000 0.266 138 M C 2.204 178.521 176.300 0.028 0.000 1.072 138 M CA 1.020 56.342 55.300 0.037 0.000 1.132 138 M CB -0.900 31.731 32.600 0.052 0.000 1.386 138 M HN 0.074 nan 8.290 nan 0.000 0.432 139 A N 1.720 124.560 122.820 0.033 0.000 1.884 139 A HA -0.154 4.166 4.320 0.000 0.000 0.219 139 A C -0.335 177.250 177.584 0.002 0.000 1.197 139 A CA 2.008 54.060 52.037 0.025 0.000 0.637 139 A CB -2.196 16.823 19.000 0.031 0.000 0.827 139 A HN 0.364 nan 8.150 nan 0.000 0.450 140 P HA -0.117 nan 4.420 nan 0.000 0.225 140 P C 1.468 178.758 177.300 -0.016 0.000 1.156 140 P CA 1.365 64.459 63.100 -0.011 0.000 0.787 140 P CB -0.060 31.633 31.700 -0.011 0.000 0.802 141 Q N 0.407 120.200 119.800 -0.012 0.000 2.020 141 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 141 Q C 2.054 178.033 176.000 -0.036 0.000 0.982 141 Q CA 1.759 57.550 55.803 -0.019 0.000 0.838 141 Q CB -0.455 28.279 28.738 -0.006 0.000 0.899 141 Q HN -0.021 nan 8.270 nan 0.000 0.423 142 V N 0.308 120.196 119.914 -0.044 0.000 2.427 142 V HA -0.163 3.957 4.120 0.000 0.000 0.248 142 V C 2.263 178.332 176.094 -0.042 0.000 1.051 142 V CA 1.752 64.001 62.300 -0.086 0.000 1.048 142 V CB -1.074 30.630 31.823 -0.199 0.000 0.666 142 V HN 0.635 nan 8.190 nan 0.000 0.456 143 G N -0.170 108.604 108.800 -0.042 0.000 2.418 143 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 143 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 143 G C 1.790 176.698 174.900 0.013 0.000 1.158 143 G CA 1.074 46.171 45.100 -0.005 0.000 0.771 143 G HN 0.594 nan 8.290 nan 0.000 0.545 144 A N 0.346 123.155 122.820 -0.018 0.000 1.908 144 A HA -0.160 4.160 4.320 0.000 0.000 0.218 144 A C 2.296 179.845 177.584 -0.058 0.000 1.181 144 A CA 2.174 54.193 52.037 -0.031 0.000 0.627 144 A CB -0.616 18.361 19.000 -0.037 0.000 0.818 144 A HN 0.485 nan 8.150 nan 0.000 0.445 145 Q N -1.496 118.247 119.800 -0.095 0.000 2.061 145 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 145 Q C 1.452 177.256 176.000 -0.327 0.000 0.984 145 Q CA 2.005 57.675 55.803 -0.220 0.000 0.846 145 Q CB -0.234 28.332 28.738 -0.286 0.000 0.902 145 Q HN 0.637 nan 8.270 nan 0.000 0.421 146 F N -0.105 119.776 119.950 -0.115 0.000 2.802 146 F HA 0.047 4.574 4.527 0.000 0.000 0.300 146 F C 1.536 177.301 175.800 -0.058 0.000 1.168 146 F CA 0.366 58.315 58.000 -0.084 0.000 1.433 146 F CB 0.257 39.193 39.000 -0.107 0.000 1.115 146 F HN 0.113 nan 8.300 nan 0.000 0.582 147 L N -0.652 120.597 121.223 0.043 0.000 2.446 147 L HA 0.023 4.363 4.340 0.000 0.000 0.219 147 L C 0.722 177.586 176.870 -0.010 0.000 1.116 147 L CA 0.324 55.177 54.840 0.020 0.000 0.844 147 L CB -0.165 41.895 42.059 0.002 0.000 0.970 147 L HN -0.018 nan 8.230 nan 0.000 0.457 148 E N 0.200 120.371 120.200 -0.048 0.000 2.384 148 E HA -0.119 4.231 4.350 0.000 0.000 0.266 148 E C 0.653 177.230 176.600 -0.039 0.000 1.012 148 E CA -0.162 56.203 56.400 -0.059 0.000 0.901 148 E CB 1.208 30.848 29.700 -0.101 0.000 0.967 148 E HN -0.061 nan 8.360 nan 0.000 0.435 149 K N 4.573 124.958 120.400 -0.025 0.000 2.032 149 K HA -0.140 4.180 4.320 0.000 0.000 0.209 149 K C -1.039 175.555 176.600 -0.011 0.000 1.048 149 K CA 1.683 57.964 56.287 -0.010 0.000 0.927 149 K CB -0.995 31.500 32.500 -0.008 0.000 0.712 149 K HN 0.302 nan 8.250 nan 0.000 0.441 150 P HA -0.161 nan 4.420 nan 0.000 0.218 150 P C 0.365 177.652 177.300 -0.023 0.000 1.146 150 P CA 1.330 64.415 63.100 -0.025 0.000 0.813 150 P CB 0.088 31.764 31.700 -0.041 0.000 0.778 151 K N -2.037 118.335 120.400 -0.047 0.000 2.444 151 K HA 0.191 4.511 4.320 0.000 0.000 0.193 151 K C 1.339 177.997 176.600 0.096 0.000 1.024 151 K CA 0.910 57.179 56.287 -0.029 0.000 1.077 151 K CB -0.399 31.963 32.500 -0.230 0.000 0.833 151 K HN 0.212 nan 8.250 nan 0.000 0.517 152 G N 1.004 109.841 108.800 0.061 0.000 2.141 152 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 152 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 152 G C 0.450 175.393 174.900 0.073 0.000 0.984 152 G CA -0.035 45.110 45.100 0.075 0.000 0.660 152 G HN 0.516 nan 8.290 nan 0.000 0.525 153 G N -1.102 107.736 108.800 0.063 0.000 2.547 153 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 153 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 153 G C 0.837 175.752 174.900 0.024 0.000 1.211 153 G CA 0.257 45.388 45.100 0.052 0.000 0.950 153 G HN 0.424 nan 8.290 nan 0.000 0.504 154 R N -0.396 120.113 120.500 0.016 0.000 2.261 154 R HA -0.037 4.303 4.340 0.000 0.000 0.236 154 R C 1.611 177.913 176.300 0.003 0.000 1.141 154 R CA 1.286 57.390 56.100 0.007 0.000 1.001 154 R CB -0.450 29.851 30.300 0.003 0.000 0.866 154 R HN 1.234 nan 8.270 nan 0.000 0.468 155 G N 0.087 108.887 108.800 0.000 0.000 2.204 155 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 155 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 155 G C -0.181 174.713 174.900 -0.010 0.000 1.062 155 G CA 0.209 45.305 45.100 -0.007 0.000 0.798 155 G HN 0.431 nan 8.290 nan 0.000 0.496 156 V N -3.150 116.757 119.914 -0.011 0.000 3.103 156 V HA 0.922 5.042 4.120 0.000 0.000 0.318 156 V C 0.186 176.269 176.094 -0.017 0.000 1.114 156 V CA -1.875 60.417 62.300 -0.013 0.000 1.020 156 V CB 2.131 33.949 31.823 -0.010 0.000 1.085 156 V HN 0.475 nan 8.190 nan 0.000 0.446 157 L N 1.796 123.008 121.223 -0.018 0.000 2.275 157 L HA 0.496 4.836 4.340 0.000 0.000 0.288 157 L C 0.888 177.746 176.870 -0.020 0.000 1.046 157 L CA -0.178 54.650 54.840 -0.020 0.000 0.805 157 L CB 0.907 42.954 42.059 -0.019 0.000 1.193 157 L HN 0.778 nan 8.230 nan 0.000 0.426 158 L N 3.574 124.784 121.223 -0.022 0.000 2.081 158 L HA -0.138 4.202 4.340 0.000 0.000 0.212 158 L C 1.634 178.490 176.870 -0.024 0.000 1.080 158 L CA 1.587 56.413 54.840 -0.023 0.000 0.754 158 L CB -0.438 41.606 42.059 -0.025 0.000 0.893 158 L HN 0.902 nan 8.230 nan 0.000 0.433 159 G N -1.572 107.214 108.800 -0.022 0.000 3.159 159 G HA2 0.407 4.367 3.960 0.000 0.000 0.232 159 G HA3 0.407 4.367 3.960 0.000 0.000 0.232 159 G C 0.886 175.775 174.900 -0.019 0.000 1.116 159 G CA 0.382 45.468 45.100 -0.022 0.000 0.767 159 G HN 0.511 nan 8.290 nan 0.000 0.547 160 G N -0.535 108.254 108.800 -0.018 0.000 2.598 160 G HA2 0.066 4.026 3.960 0.000 0.000 0.269 160 G HA3 0.066 4.026 3.960 0.000 0.000 0.269 160 G C 0.085 174.976 174.900 -0.015 0.000 1.289 160 G CA 0.881 45.971 45.100 -0.016 0.000 0.926 160 G HN 1.537 nan 8.290 nan 0.000 0.567 161 V N -4.399 115.507 119.914 -0.014 0.000 3.181 161 V HA 0.801 4.922 4.120 0.000 0.000 0.308 161 V C -2.707 173.380 176.094 -0.012 0.000 1.214 161 V CA -1.890 60.403 62.300 -0.013 0.000 1.053 161 V CB 1.592 33.408 31.823 -0.012 0.000 1.069 161 V HN 0.806 nan 8.190 nan 0.000 0.441 162 P HA 0.341 nan 4.420 nan 0.000 0.261 162 P C 0.962 178.256 177.300 -0.010 0.000 1.183 162 P CA 2.026 65.120 63.100 -0.010 0.000 0.761 162 P CB 0.486 32.180 31.700 -0.009 0.000 0.785 163 G N 1.535 110.329 108.800 -0.010 0.000 2.217 163 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 163 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 163 G C -0.053 174.840 174.900 -0.011 0.000 0.990 163 G CA -0.149 44.945 45.100 -0.010 0.000 0.627 163 G HN 0.552 nan 8.290 nan 0.000 0.522 164 V N 1.746 121.653 119.914 -0.011 0.000 2.407 164 V HA 0.766 4.886 4.120 0.000 0.000 0.291 164 V C 0.859 176.945 176.094 -0.014 0.000 1.018 164 V CA -0.494 61.798 62.300 -0.012 0.000 0.842 164 V CB 1.153 32.969 31.823 -0.011 0.000 0.996 164 V HN 1.249 nan 8.190 nan 0.000 0.426 165 A N 8.725 131.536 122.820 -0.015 0.000 2.555 165 A HA 0.418 4.738 4.320 0.000 0.000 0.233 165 A C -1.653 175.921 177.584 -0.018 0.000 1.060 165 A CA -0.254 51.772 52.037 -0.017 0.000 0.759 165 A CB -0.293 18.696 19.000 -0.019 0.000 0.995 165 A HN 0.663 nan 8.150 nan 0.000 0.506 166 P HA 0.450 nan 4.420 nan 0.000 0.277 166 P C -0.173 177.115 177.300 -0.020 0.000 1.271 166 P CA -0.035 63.053 63.100 -0.021 0.000 0.795 166 P CB 0.901 32.586 31.700 -0.025 0.000 1.101 167 A N 0.464 123.272 122.820 -0.020 0.000 2.257 167 A HA 0.467 4.787 4.320 0.000 0.000 0.289 167 A C 0.213 177.785 177.584 -0.020 0.000 1.095 167 A CA -0.340 51.687 52.037 -0.017 0.000 0.836 167 A CB -0.061 18.930 19.000 -0.016 0.000 1.111 167 A HN 0.504 nan 8.150 nan 0.000 0.497 168 S N -0.197 115.495 115.700 -0.013 0.000 2.433 168 S HA 0.537 5.007 4.470 0.000 0.000 0.310 168 S C -0.948 173.642 174.600 -0.017 0.000 1.097 168 S CA -0.514 57.678 58.200 -0.014 0.000 1.103 168 S CB 0.305 63.508 63.200 0.005 0.000 0.992 168 S HN 0.714 nan 8.310 nan 0.000 0.469 169 V N 6.044 125.941 119.914 -0.028 0.000 2.384 169 V HA 0.496 4.616 4.120 0.000 0.000 0.287 169 V C -0.344 175.731 176.094 -0.033 0.000 1.020 169 V CA -0.668 61.613 62.300 -0.032 0.000 0.850 169 V CB 1.572 33.371 31.823 -0.041 0.000 0.987 169 V HN 0.751 nan 8.190 nan 0.000 0.436 170 V N 6.616 126.516 119.914 -0.025 0.000 2.435 170 V HA 0.524 4.644 4.120 0.000 0.000 0.290 170 V C -0.174 175.908 176.094 -0.021 0.000 1.030 170 V CA -0.417 61.870 62.300 -0.021 0.000 0.881 170 V CB 1.864 33.680 31.823 -0.011 0.000 0.983 170 V HN 0.682 nan 8.190 nan 0.000 0.445 171 I N 5.730 126.288 120.570 -0.020 0.000 2.362 171 I HA 0.395 4.565 4.170 0.000 0.000 0.289 171 I C -0.502 175.614 176.117 -0.001 0.000 0.994 171 I CA -0.432 60.862 61.300 -0.011 0.000 1.158 171 I CB 1.620 39.612 38.000 -0.013 0.000 1.315 171 I HN 0.342 nan 8.210 nan 0.000 0.451 172 L N 6.873 128.098 121.223 0.003 0.000 2.288 172 L HA 0.646 4.986 4.340 0.000 0.000 0.283 172 L C 0.400 177.280 176.870 0.015 0.000 1.072 172 L CA -0.296 54.548 54.840 0.008 0.000 0.862 172 L CB 0.429 42.490 42.059 0.005 0.000 1.245 172 L HN 0.919 nan 8.230 nan 0.000 0.432 173 G N 1.500 110.313 108.800 0.021 0.000 3.101 173 G HA2 0.041 4.001 3.960 0.000 0.000 0.672 173 G HA3 0.041 4.001 3.960 0.000 0.000 0.672 173 G C 0.042 174.966 174.900 0.040 0.000 1.331 173 G CA -0.467 44.650 45.100 0.029 0.000 0.925 173 G HN 0.667 nan 8.290 nan 0.000 0.596 174 G N 0.395 109.224 108.800 0.049 0.000 3.502 174 G HA2 0.611 4.571 3.960 0.000 0.000 0.267 174 G HA3 0.611 4.571 3.960 0.000 0.000 0.267 174 G C 1.116 176.062 174.900 0.076 0.000 1.090 174 G CA 1.052 46.196 45.100 0.072 0.000 0.795 174 G HN 1.314 nan 8.290 nan 0.000 0.535 175 G N 0.503 109.338 108.800 0.057 0.000 2.467 175 G HA2 0.224 4.184 3.960 0.000 0.000 0.243 175 G HA3 0.224 4.184 3.960 0.000 0.000 0.243 175 G C 1.265 176.201 174.900 0.061 0.000 1.521 175 G CA 1.010 46.141 45.100 0.051 0.000 1.055 175 G HN 0.115 nan 8.290 nan 0.000 0.553 176 T N -0.462 114.122 114.554 0.050 0.000 2.770 176 T HA -0.079 4.271 4.350 0.000 0.000 0.263 176 T C 2.571 177.306 174.700 0.059 0.000 1.039 176 T CA 1.133 63.267 62.100 0.055 0.000 1.142 176 T CB -0.316 68.579 68.868 0.045 0.000 0.868 176 T HN 0.094 nan 8.240 nan 0.000 0.435 177 V N 1.757 121.700 119.914 0.049 0.000 2.255 177 V HA -0.142 3.978 4.120 0.000 0.000 0.247 177 V C 2.925 179.051 176.094 0.054 0.000 1.051 177 V CA 2.150 64.478 62.300 0.047 0.000 1.018 177 V CB -1.466 30.379 31.823 0.037 0.000 0.641 177 V HN 0.608 nan 8.190 nan 0.000 0.445 178 G N -0.631 108.201 108.800 0.054 0.000 2.476 178 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 178 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 178 G C 1.689 176.639 174.900 0.083 0.000 1.164 178 G CA 1.692 46.826 45.100 0.056 0.000 0.768 178 G HN 0.482 nan 8.290 nan 0.000 0.560 179 T N 0.851 115.475 114.554 0.116 0.000 2.821 179 T HA -0.098 4.252 4.350 0.000 0.000 0.267 179 T C 2.259 177.069 174.700 0.183 0.000 1.046 179 T CA 1.444 63.656 62.100 0.188 0.000 1.139 179 T CB -0.285 68.689 68.868 0.177 0.000 0.871 179 T HN 0.370 nan 8.240 nan 0.000 0.454 180 N N 1.007 119.779 118.700 0.119 0.000 2.331 180 N HA 0.125 4.865 4.740 0.000 0.000 0.180 180 N C 1.971 177.531 175.510 0.083 0.000 1.019 180 N CA 0.817 53.927 53.050 0.100 0.000 0.881 180 N CB -0.150 38.382 38.487 0.074 0.000 0.972 180 N HN 0.363 nan 8.380 nan 0.000 0.435 181 A N 0.800 123.660 122.820 0.066 0.000 1.897 181 A HA 0.124 4.444 4.320 0.000 0.000 0.215 181 A C 2.275 179.870 177.584 0.017 0.000 1.181 181 A CA 1.445 53.504 52.037 0.036 0.000 0.620 181 A CB -0.908 18.107 19.000 0.024 0.000 0.821 181 A HN 0.289 nan 8.150 nan 0.000 0.443 182 A N 0.191 123.021 122.820 0.018 0.000 1.865 182 A HA -0.217 4.103 4.320 0.000 0.000 0.217 182 A C 2.094 179.639 177.584 -0.065 0.000 1.191 182 A CA 2.046 54.031 52.037 -0.087 0.000 0.623 182 A CB -0.568 18.335 19.000 -0.162 0.000 0.826 182 A HN 0.533 nan 8.150 nan 0.000 0.444 183 K N -0.517 119.969 120.400 0.142 0.000 2.034 183 K HA -0.165 4.155 4.320 0.000 0.000 0.214 183 K C 1.825 178.469 176.600 0.075 0.000 1.051 183 K CA 1.776 58.184 56.287 0.202 0.000 0.931 183 K CB -0.381 32.250 32.500 0.218 0.000 0.715 183 K HN 0.443 nan 8.250 nan 0.000 0.446 184 I N 0.796 121.395 120.570 0.048 0.000 2.315 184 I HA -0.191 3.979 4.170 0.000 0.000 0.248 184 I C 2.468 178.582 176.117 -0.005 0.000 1.117 184 I CA 1.232 62.546 61.300 0.022 0.000 1.404 184 I CB -1.422 36.591 38.000 0.021 0.000 1.071 184 I HN 0.141 nan 8.210 nan 0.000 0.419 185 A N 1.073 123.878 122.820 -0.024 0.000 1.877 185 A HA -0.166 4.154 4.320 0.000 0.000 0.216 185 A C 2.416 179.963 177.584 -0.061 0.000 1.186 185 A CA 1.150 53.160 52.037 -0.045 0.000 0.620 185 A CB -0.866 18.097 19.000 -0.060 0.000 0.822 185 A HN 0.389 nan 8.150 nan 0.000 0.443 186 L N -0.463 120.705 121.223 -0.091 0.000 2.083 186 L HA -0.124 4.216 4.340 0.000 0.000 0.209 186 L C 2.405 179.250 176.870 -0.042 0.000 1.083 186 L CA 1.869 56.648 54.840 -0.101 0.000 0.752 186 L CB -0.895 41.060 42.059 -0.172 0.000 0.899 186 L HN 0.465 nan 8.230 nan 0.000 0.433 187 G N -0.548 108.243 108.800 -0.015 0.000 2.443 187 G HA2 -0.231 3.730 3.960 0.000 0.000 0.219 187 G HA3 -0.231 3.730 3.960 0.000 0.000 0.219 187 G C 1.431 176.325 174.900 -0.009 0.000 1.131 187 G CA 0.256 45.356 45.100 0.000 0.000 0.775 187 G HN 0.347 nan 8.290 nan 0.000 0.547 188 M N 0.478 120.069 119.600 -0.016 0.000 2.563 188 M HA 0.234 4.714 4.480 0.000 0.000 0.231 188 M C 1.713 178.000 176.300 -0.022 0.000 1.136 188 M CA 0.607 55.896 55.300 -0.018 0.000 1.026 188 M CB 0.497 33.085 32.600 -0.019 0.000 1.597 188 M HN 0.312 nan 8.290 nan 0.000 0.495 189 G N 0.767 109.552 108.800 -0.026 0.000 2.143 189 G HA2 -0.216 3.744 3.960 0.000 0.000 0.249 189 G HA3 -0.216 3.744 3.960 0.000 0.000 0.249 189 G C 0.165 175.045 174.900 -0.034 0.000 0.981 189 G CA 0.093 45.176 45.100 -0.028 0.000 0.665 189 G HN 0.670 nan 8.290 nan 0.000 0.528 190 A N -0.545 122.251 122.820 -0.041 0.000 2.313 190 A HA 0.690 5.010 4.320 0.000 0.000 0.261 190 A C 0.688 178.239 177.584 -0.054 0.000 1.090 190 A CA 0.527 52.538 52.037 -0.043 0.000 0.807 190 A CB 0.439 19.413 19.000 -0.043 0.000 1.055 190 A HN 0.740 nan 8.150 nan 0.000 0.492 191 Q N 1.189 120.959 119.800 -0.049 0.000 2.361 191 Q HA 0.435 4.775 4.340 0.000 0.000 0.250 191 Q C -1.315 174.644 176.000 -0.068 0.000 1.023 191 Q CA -0.297 55.472 55.803 -0.057 0.000 0.915 191 Q CB 0.350 29.061 28.738 -0.045 0.000 1.238 191 Q HN 0.495 nan 8.270 nan 0.000 0.451 192 V N 3.798 123.653 119.914 -0.099 0.000 2.465 192 V HA 0.342 4.462 4.120 0.000 0.000 0.279 192 V C 0.226 176.253 176.094 -0.113 0.000 1.045 192 V CA -0.368 61.861 62.300 -0.119 0.000 0.938 192 V CB 1.480 33.188 31.823 -0.191 0.000 0.986 192 V HN 0.781 nan 8.190 nan 0.000 0.467 193 T N 6.273 120.778 114.554 -0.081 0.000 2.881 193 T HA 0.613 4.963 4.350 0.000 0.000 0.291 193 T C -1.033 173.637 174.700 -0.049 0.000 0.990 193 T CA -0.363 61.701 62.100 -0.059 0.000 0.976 193 T CB 0.773 69.623 68.868 -0.031 0.000 0.970 193 T HN 0.585 nan 8.240 nan 0.000 0.438 194 I N 5.522 126.065 120.570 -0.046 0.000 2.474 194 I HA 0.643 4.813 4.170 0.000 0.000 0.294 194 I C -1.595 174.522 176.117 0.001 0.000 1.005 194 I CA -1.235 60.052 61.300 -0.021 0.000 1.113 194 I CB 1.165 39.155 38.000 -0.017 0.000 1.289 194 I HN 0.599 nan 8.210 nan 0.000 0.436 195 L N 7.200 128.429 121.223 0.009 0.000 2.330 195 L HA 0.683 5.023 4.340 0.000 0.000 0.271 195 L C -0.456 176.430 176.870 0.025 0.000 1.013 195 L CA -0.306 54.545 54.840 0.018 0.000 0.816 195 L CB 1.522 43.591 42.059 0.016 0.000 1.287 195 L HN 0.536 nan 8.230 nan 0.000 0.435 196 D N -0.114 120.304 120.400 0.030 0.000 2.648 196 D HA 0.233 4.873 4.640 0.000 0.000 0.244 196 D C -0.355 175.970 176.300 0.040 0.000 1.244 196 D CA -0.371 53.650 54.000 0.034 0.000 0.772 196 D CB 2.619 43.442 40.800 0.038 0.000 1.379 196 D HN 0.208 nan 8.370 nan 0.000 0.428 197 V N 1.416 121.354 119.914 0.041 0.000 3.506 197 V HA 0.076 4.196 4.120 0.000 0.000 0.263 197 V C 1.056 177.187 176.094 0.061 0.000 1.203 197 V CA 0.218 62.546 62.300 0.047 0.000 1.133 197 V CB -0.371 31.474 31.823 0.036 0.000 0.802 197 V HN 0.419 nan 8.190 nan 0.000 0.459 198 N N 0.232 118.966 118.700 0.058 0.000 2.419 198 N HA 0.039 4.779 4.740 0.000 0.000 0.264 198 N C 0.924 176.485 175.510 0.085 0.000 1.031 198 N CA -0.168 52.923 53.050 0.070 0.000 0.951 198 N CB 0.801 39.316 38.487 0.048 0.000 1.101 198 N HN 0.336 nan 8.380 nan 0.000 0.488 199 H N 4.390 123.480 119.070 0.033 0.000 2.363 199 H HA -0.006 4.550 4.556 0.000 0.000 0.301 199 H C 0.983 176.340 175.328 0.049 0.000 1.074 199 H CA 1.486 57.557 56.048 0.038 0.000 1.354 199 H CB 0.690 30.470 29.762 0.030 0.000 1.397 199 H HN 0.594 nan 8.280 nan 0.000 0.516 200 K N 0.216 120.667 120.400 0.085 0.000 2.063 200 K HA -0.180 4.140 4.320 0.000 0.000 0.208 200 K C 2.414 179.030 176.600 0.027 0.000 1.048 200 K CA 1.240 57.558 56.287 0.052 0.000 0.928 200 K CB 0.019 32.555 32.500 0.060 0.000 0.713 200 K HN 0.030 nan 8.250 nan 0.000 0.442 201 R N 1.517 122.034 120.500 0.028 0.000 2.096 201 R HA -0.049 4.291 4.340 0.000 0.000 0.235 201 R C 1.935 178.279 176.300 0.074 0.000 1.127 201 R CA 1.282 57.421 56.100 0.064 0.000 0.968 201 R CB -0.516 29.815 30.300 0.051 0.000 0.861 201 R HN 0.165 nan 8.270 nan 0.000 0.440 202 L N 0.021 121.227 121.223 -0.027 0.000 2.093 202 L HA -0.149 4.191 4.340 0.000 0.000 0.208 202 L C 2.432 179.253 176.870 -0.081 0.000 1.085 202 L CA 1.400 56.204 54.840 -0.061 0.000 0.755 202 L CB -0.481 41.492 42.059 -0.142 0.000 0.904 202 L HN 0.341 nan 8.230 nan 0.000 0.435 203 Q N -0.927 118.788 119.800 -0.143 0.000 2.050 203 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 203 Q C 2.127 178.138 176.000 0.018 0.000 0.980 203 Q CA 1.866 57.622 55.803 -0.079 0.000 0.840 203 Q CB -0.330 28.380 28.738 -0.048 0.000 0.898 203 Q HN 0.417 nan 8.270 nan 0.000 0.424 204 Y N 1.565 121.833 120.300 -0.053 0.000 2.097 204 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 204 Y C 1.882 177.757 175.900 -0.042 0.000 1.152 204 Y CA 1.446 59.522 58.100 -0.041 0.000 1.136 204 Y CB -0.315 38.123 38.460 -0.036 0.000 0.975 204 Y HN 0.005 nan 8.280 nan 0.000 0.498 205 L N -0.117 121.091 121.223 -0.024 0.000 2.079 205 L HA -0.236 4.104 4.340 0.000 0.000 0.210 205 L C 2.146 179.013 176.870 -0.005 0.000 1.081 205 L CA 1.900 56.715 54.840 -0.041 0.000 0.752 205 L CB -0.667 41.504 42.059 0.186 0.000 0.896 205 L HN 0.251 nan 8.230 nan 0.000 0.433 206 D N -0.169 120.229 120.400 -0.003 0.000 2.178 206 D HA -0.198 4.442 4.640 0.000 0.000 0.202 206 D C 1.712 177.984 176.300 -0.047 0.000 0.974 206 D CA 1.061 55.070 54.000 0.014 0.000 0.841 206 D CB 0.181 40.979 40.800 -0.004 0.000 0.953 206 D HN 0.222 nan 8.370 nan 0.000 0.478 207 D N -0.454 119.862 120.400 -0.140 0.000 2.149 207 D HA -0.116 4.524 4.640 0.000 0.000 0.201 207 D C 2.330 178.478 176.300 -0.253 0.000 0.972 207 D CA 1.141 55.040 54.000 -0.167 0.000 0.835 207 D CB -0.262 40.432 40.800 -0.176 0.000 0.966 207 D HN 0.336 nan 8.370 nan 0.000 0.476 208 V N -1.355 118.286 119.914 -0.455 0.000 2.667 208 V HA -0.092 4.028 4.120 0.000 0.000 0.252 208 V C 1.477 177.275 176.094 -0.493 0.000 1.065 208 V CA 1.226 63.182 62.300 -0.574 0.000 1.083 208 V CB -0.741 30.543 31.823 -0.899 0.000 0.692 208 V HN -0.082 nan 8.190 nan 0.000 0.468 209 F N 1.540 121.410 119.950 -0.134 0.000 2.664 209 F HA 0.673 5.200 4.527 0.000 0.000 0.303 209 F C 1.934 177.695 175.800 -0.065 0.000 1.092 209 F CA 0.181 58.131 58.000 -0.084 0.000 1.305 209 F CB 0.219 39.177 39.000 -0.070 0.000 1.054 209 F HN 0.419 nan 8.300 nan 0.000 0.565 210 G N 0.946 109.783 108.800 0.062 0.000 5.306 210 G HA2 -0.238 3.722 3.960 0.000 0.000 0.318 210 G HA3 -0.238 3.722 3.960 0.000 0.000 0.318 210 G C 1.247 176.172 174.900 0.043 0.000 1.413 210 G CA 0.293 45.413 45.100 0.034 0.000 0.981 210 G HN 0.962 nan 8.290 nan 0.000 0.788 211 G N -1.297 107.537 108.800 0.057 0.000 4.496 211 G HA2 0.343 4.303 3.960 0.000 0.000 0.211 211 G HA3 0.343 4.303 3.960 0.000 0.000 0.211 211 G C 0.708 175.617 174.900 0.017 0.000 0.831 211 G CA 0.985 46.106 45.100 0.034 0.000 0.815 211 G HN 0.685 nan 8.290 nan 0.000 0.528 212 R N -0.248 120.270 120.500 0.030 0.000 2.189 212 R HA 0.188 4.528 4.340 0.000 0.000 0.223 212 R C 0.608 176.857 176.300 -0.085 0.000 1.092 212 R CA 0.844 56.936 56.100 -0.013 0.000 0.989 212 R CB 0.185 30.494 30.300 0.014 0.000 0.876 212 R HN 0.254 nan 8.270 nan 0.000 0.457 213 V N 1.366 121.209 119.914 -0.119 0.000 2.495 213 V HA 0.274 4.395 4.120 0.000 0.000 0.298 213 V C -0.040 175.991 176.094 -0.104 0.000 1.031 213 V CA -0.898 61.273 62.300 -0.214 0.000 0.871 213 V CB 2.087 33.593 31.823 -0.529 0.000 0.988 213 V HN 0.086 nan 8.190 nan 0.000 0.432 214 I N 4.465 124.982 120.570 -0.088 0.000 2.452 214 I HA 0.219 4.389 4.170 0.000 0.000 0.287 214 I C 0.560 176.657 176.117 -0.034 0.000 1.079 214 I CA 0.180 61.452 61.300 -0.046 0.000 1.387 214 I CB 1.266 39.243 38.000 -0.038 0.000 1.404 214 I HN 0.711 nan 8.210 nan 0.000 0.522 215 T N 5.896 120.443 114.554 -0.011 0.000 2.749 215 T HA 0.631 4.981 4.350 0.000 0.000 0.287 215 T C -0.455 174.250 174.700 0.007 0.000 0.970 215 T CA -0.759 61.340 62.100 -0.001 0.000 0.980 215 T CB 1.047 69.918 68.868 0.003 0.000 0.924 215 T HN 0.309 nan 8.240 nan 0.000 0.456 216 L N 2.925 124.155 121.223 0.012 0.000 2.362 216 L HA 0.412 4.752 4.340 0.000 0.000 0.275 216 L C 0.497 177.387 176.870 0.033 0.000 0.998 216 L CA -1.002 53.852 54.840 0.023 0.000 0.820 216 L CB 2.157 44.227 42.059 0.019 0.000 1.270 216 L HN 0.703 nan 8.230 nan 0.000 0.415 217 T N 2.135 116.719 114.554 0.051 0.000 2.928 217 T HA 0.078 4.428 4.350 0.000 0.000 0.305 217 T C 0.755 175.481 174.700 0.044 0.000 1.035 217 T CA -0.220 61.918 62.100 0.063 0.000 1.145 217 T CB 0.945 69.864 68.868 0.085 0.000 0.963 217 T HN 0.682 nan 8.240 nan 0.000 0.545 218 A N 4.209 127.053 122.820 0.041 0.000 3.004 218 A HA 0.337 4.657 4.320 0.000 0.000 0.252 218 A C 1.252 178.852 177.584 0.027 0.000 1.802 218 A CA -0.666 51.390 52.037 0.030 0.000 1.424 218 A CB -1.042 17.974 19.000 0.028 0.000 1.005 218 A HN 0.859 nan 8.150 nan 0.000 0.631 219 T N -3.017 111.553 114.554 0.027 0.000 2.874 219 T HA 0.336 4.686 4.350 0.000 0.000 0.281 219 T C 0.802 175.512 174.700 0.017 0.000 0.994 219 T CA -0.224 61.889 62.100 0.022 0.000 1.015 219 T CB 0.981 69.862 68.868 0.022 0.000 1.028 219 T HN 0.494 nan 8.240 nan 0.000 0.523 220 E N 0.538 120.746 120.200 0.014 0.000 2.110 220 E HA -0.088 4.262 4.350 0.000 0.000 0.193 220 E C 2.444 179.050 176.600 0.010 0.000 0.988 220 E CA 1.103 57.509 56.400 0.010 0.000 0.804 220 E CB -0.397 29.308 29.700 0.008 0.000 0.745 220 E HN 0.787 nan 8.360 nan 0.000 0.458 221 A N 1.448 124.276 122.820 0.012 0.000 1.883 221 A HA -0.261 4.059 4.320 0.000 0.000 0.217 221 A C 1.838 179.433 177.584 0.017 0.000 1.186 221 A CA 1.827 53.872 52.037 0.014 0.000 0.624 221 A CB -0.726 18.283 19.000 0.015 0.000 0.822 221 A HN 0.218 nan 8.150 nan 0.000 0.444 222 N N -0.545 118.167 118.700 0.020 0.000 2.142 222 N HA -0.070 4.670 4.740 0.000 0.000 0.186 222 N C 1.690 177.212 175.510 0.019 0.000 1.023 222 N CA 1.280 54.344 53.050 0.023 0.000 0.852 222 N CB -0.249 38.253 38.487 0.025 0.000 0.998 222 N HN 0.495 nan 8.380 nan 0.000 0.424 223 I N 1.191 121.769 120.570 0.013 0.000 2.226 223 I HA -0.270 3.900 4.170 0.000 0.000 0.245 223 I C 2.449 178.566 176.117 -0.000 0.000 1.100 223 I CA 1.075 62.379 61.300 0.007 0.000 1.374 223 I CB -0.125 37.879 38.000 0.006 0.000 1.057 223 I HN 0.135 nan 8.210 nan 0.000 0.413 224 K N 1.501 121.900 120.400 -0.001 0.000 2.026 224 K HA -0.183 4.137 4.320 0.000 0.000 0.208 224 K C 2.054 178.640 176.600 -0.024 0.000 1.048 224 K CA 1.522 57.800 56.287 -0.014 0.000 0.929 224 K CB 0.040 32.534 32.500 -0.010 0.000 0.713 224 K HN 0.139 nan 8.250 nan 0.000 0.439 225 K N -0.138 120.264 120.400 0.003 0.000 2.217 225 K HA 0.002 4.323 4.320 0.000 0.000 0.202 225 K C 2.161 178.795 176.600 0.056 0.000 1.051 225 K CA 1.123 57.428 56.287 0.028 0.000 0.952 225 K CB 0.119 32.667 32.500 0.080 0.000 0.736 225 K HN 0.047 nan 8.250 nan 0.000 0.453 226 S N 0.631 116.353 115.700 0.037 0.000 2.355 226 S HA -0.089 4.382 4.470 0.000 0.000 0.222 226 S C 2.053 176.658 174.600 0.009 0.000 1.031 226 S CA 0.924 59.149 58.200 0.040 0.000 0.993 226 S CB -0.071 63.142 63.200 0.021 0.000 0.859 226 S HN 0.024 nan 8.310 nan 0.000 0.453 227 V N 2.008 121.908 119.914 -0.023 0.000 2.407 227 V HA -0.208 3.912 4.120 0.000 0.000 0.248 227 V C 2.523 178.566 176.094 -0.085 0.000 1.055 227 V CA 1.801 64.074 62.300 -0.046 0.000 1.049 227 V CB -0.660 31.135 31.823 -0.046 0.000 0.662 227 V HN 0.515 nan 8.190 nan 0.000 0.455 228 Q N -0.840 118.871 119.800 -0.148 0.000 2.170 228 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 228 Q C 1.775 177.551 176.000 -0.373 0.000 0.976 228 Q CA 1.391 57.021 55.803 -0.288 0.000 0.858 228 Q CB 0.024 28.510 28.738 -0.420 0.000 0.907 228 Q HN 0.731 nan 8.270 nan 0.000 0.433 229 H N -1.301 117.758 119.070 -0.018 0.000 2.652 229 H HA 0.340 4.896 4.556 0.000 0.000 0.274 229 H C -0.118 175.196 175.328 -0.023 0.000 1.021 229 H CA 0.377 56.413 56.048 -0.019 0.000 1.187 229 H CB 0.357 30.109 29.762 -0.016 0.000 1.505 229 H HN 0.164 nan 8.280 nan 0.000 0.530 230 A N 1.080 123.925 122.820 0.041 0.000 2.450 230 A HA 0.056 4.376 4.320 0.000 0.000 0.255 230 A C 0.787 178.369 177.584 -0.003 0.000 1.096 230 A CA -0.142 51.902 52.037 0.012 0.000 0.778 230 A CB 0.482 19.474 19.000 -0.015 0.000 1.031 230 A HN 0.179 nan 8.150 nan 0.000 0.494 231 D N 0.325 120.723 120.400 -0.003 0.000 2.301 231 D HA 0.104 4.744 4.640 0.000 0.000 0.206 231 D C -0.226 176.062 176.300 -0.021 0.000 0.979 231 D CA 0.878 54.872 54.000 -0.009 0.000 0.874 231 D CB 0.375 41.172 40.800 -0.005 0.000 0.968 231 D HN 0.380 nan 8.370 nan 0.000 0.510 232 L N 1.137 122.346 121.223 -0.024 0.000 2.438 232 L HA 0.435 4.775 4.340 0.000 0.000 0.270 232 L C -1.902 174.947 176.870 -0.034 0.000 0.972 232 L CA -0.917 53.905 54.840 -0.030 0.000 0.831 232 L CB 2.044 44.089 42.059 -0.023 0.000 1.273 232 L HN -0.260 nan 8.230 nan 0.000 0.405 233 L N 6.263 127.458 121.223 -0.046 0.000 2.325 233 L HA 0.662 5.002 4.340 0.000 0.000 0.281 233 L C -1.224 175.626 176.870 -0.034 0.000 1.004 233 L CA -0.091 54.723 54.840 -0.044 0.000 0.823 233 L CB 1.354 43.377 42.059 -0.061 0.000 1.236 233 L HN 0.596 nan 8.230 nan 0.000 0.415 234 I N 4.589 125.147 120.570 -0.020 0.000 2.354 234 I HA 0.513 4.684 4.170 0.000 0.000 0.292 234 I C 0.640 176.756 176.117 -0.001 0.000 0.989 234 I CA -0.500 60.797 61.300 -0.005 0.000 1.188 234 I CB 1.771 39.771 38.000 0.000 0.000 1.342 234 I HN 0.769 nan 8.210 nan 0.000 0.457 235 G N 4.299 113.102 108.800 0.005 0.000 2.332 235 G HA2 0.620 4.580 3.960 0.000 0.000 0.310 235 G HA3 0.620 4.580 3.960 0.000 0.000 0.310 235 G C -0.270 174.638 174.900 0.014 0.000 1.123 235 G CA -0.356 44.748 45.100 0.007 0.000 0.873 235 G HN 0.766 nan 8.290 nan 0.000 0.460 236 A N 2.707 125.536 122.820 0.015 0.000 3.365 236 A HA 0.614 4.934 4.320 0.000 0.000 0.258 236 A C 0.220 177.816 177.584 0.019 0.000 0.964 236 A CA -0.190 51.859 52.037 0.019 0.000 0.988 236 A CB 0.069 19.084 19.000 0.026 0.000 1.193 236 A HN 0.892 nan 8.150 nan 0.000 0.508 237 V N -1.779 118.144 119.914 0.015 0.000 6.997 237 V HA 0.910 5.030 4.120 0.000 0.000 0.248 237 V C 1.201 177.300 176.094 0.009 0.000 1.621 237 V CA 0.020 62.328 62.300 0.014 0.000 0.743 237 V CB -0.478 31.353 31.823 0.014 0.000 1.826 237 V HN 2.186 nan 8.190 nan 0.000 0.339 247 L N -0.029 121.199 121.223 0.009 0.000 2.201 247 L HA 0.490 4.830 4.340 0.000 0.000 0.212 247 L C 1.168 178.041 176.870 0.006 0.000 1.105 247 L CA 1.853 56.697 54.840 0.007 0.000 0.775 247 L CB -0.262 41.801 42.059 0.007 0.000 0.913 247 L HN 0.404 nan 8.230 nan 0.000 0.440 248 V N 0.619 120.538 119.914 0.008 0.000 2.482 248 V HA 0.504 4.624 4.120 0.000 0.000 0.295 248 V C 0.242 176.345 176.094 0.015 0.000 1.026 248 V CA -0.342 61.961 62.300 0.006 0.000 0.856 248 V CB 1.226 33.048 31.823 -0.001 0.000 1.001 248 V HN 0.597 nan 8.190 nan 0.000 0.424 249 T N 1.405 115.966 114.554 0.012 0.000 2.934 249 T HA 0.384 4.734 4.350 0.000 0.000 0.283 249 T C 1.255 175.969 174.700 0.024 0.000 1.005 249 T CA -0.604 61.507 62.100 0.018 0.000 1.041 249 T CB 1.231 70.105 68.868 0.011 0.000 1.042 249 T HN 0.764 nan 8.240 nan 0.000 0.505 250 R N 1.352 121.872 120.500 0.033 0.000 2.211 250 R HA -0.135 4.205 4.340 0.000 0.000 0.240 250 R C 0.882 177.197 176.300 0.026 0.000 1.144 250 R CA 1.575 57.700 56.100 0.042 0.000 0.992 250 R CB -0.726 29.598 30.300 0.040 0.000 0.869 250 R HN 0.641 nan 8.270 nan 0.000 0.462 251 D N 1.765 122.174 120.400 0.015 0.000 2.078 251 D HA -0.156 4.484 4.640 0.000 0.000 0.193 251 D C 2.137 178.437 176.300 -0.001 0.000 0.990 251 D CA 1.911 55.914 54.000 0.006 0.000 0.827 251 D CB -0.245 40.557 40.800 0.003 0.000 0.975 251 D HN 0.364 nan 8.370 nan 0.000 0.451 252 M N 0.216 119.813 119.600 -0.005 0.000 2.149 252 M HA -0.147 4.333 4.480 0.000 0.000 0.261 252 M C 2.335 178.621 176.300 -0.023 0.000 1.064 252 M CA 0.767 56.056 55.300 -0.019 0.000 1.102 252 M CB -0.357 32.231 32.600 -0.020 0.000 1.369 252 M HN -0.046 nan 8.290 nan 0.000 0.408 253 L N 0.931 122.152 121.223 -0.004 0.000 2.197 253 L HA -0.212 4.128 4.340 0.000 0.000 0.215 253 L C 2.761 179.628 176.870 -0.004 0.000 1.095 253 L CA 2.040 56.881 54.840 0.001 0.000 0.764 253 L CB -0.569 41.521 42.059 0.052 0.000 0.897 253 L HN 0.455 nan 8.230 nan 0.000 0.436 254 S N -2.319 113.379 115.700 -0.003 0.000 2.527 254 S HA -0.010 4.460 4.470 0.000 0.000 0.222 254 S C 1.806 176.392 174.600 -0.024 0.000 0.985 254 S CA 0.294 58.491 58.200 -0.006 0.000 0.921 254 S CB -0.412 62.787 63.200 -0.001 0.000 0.772 254 S HN 0.446 nan 8.310 nan 0.000 0.529 255 L N 0.334 121.532 121.223 -0.041 0.000 2.341 255 L HA 0.241 4.581 4.340 0.000 0.000 0.214 255 L C 1.040 177.858 176.870 -0.086 0.000 1.115 255 L CA 0.341 55.139 54.840 -0.069 0.000 0.820 255 L CB -0.406 41.600 42.059 -0.089 0.000 0.944 255 L HN 0.325 nan 8.230 nan 0.000 0.452 256 M N 1.470 121.029 119.600 -0.069 0.000 2.228 256 M HA 0.104 4.584 4.480 0.000 0.000 0.351 256 M C 0.253 176.525 176.300 -0.047 0.000 1.233 256 M CA 0.200 55.459 55.300 -0.068 0.000 1.129 256 M CB 0.645 33.203 32.600 -0.070 0.000 1.604 256 M HN 0.064 nan 8.290 nan 0.000 0.457 257 K N 2.044 122.421 120.400 -0.038 0.000 2.336 257 K HA 0.082 4.402 4.320 0.000 0.000 0.262 257 K C -0.063 176.527 176.600 -0.017 0.000 0.992 257 K CA -0.361 55.915 56.287 -0.018 0.000 0.927 257 K CB 0.158 32.656 32.500 -0.003 0.000 0.956 257 K HN 0.643 nan 8.250 nan 0.000 0.495 258 E N 0.004 120.200 120.200 -0.007 0.000 2.366 258 E HA 0.244 4.595 4.350 0.000 0.000 0.266 258 E C 0.576 177.175 176.600 -0.002 0.000 1.051 258 E CA -0.323 56.075 56.400 -0.003 0.000 0.884 258 E CB 0.749 30.452 29.700 0.005 0.000 1.006 258 E HN 0.783 nan 8.360 nan 0.000 0.417 259 G N 1.523 110.323 108.800 -0.000 0.000 2.241 259 G HA2 -0.332 3.628 3.960 0.000 0.000 0.244 259 G HA3 -0.332 3.628 3.960 0.000 0.000 0.244 259 G C 0.472 175.370 174.900 -0.004 0.000 0.998 259 G CA -0.015 45.089 45.100 0.006 0.000 0.621 259 G HN 1.045 nan 8.290 nan 0.000 0.519 260 A N -0.094 122.714 122.820 -0.021 0.000 2.466 260 A HA 0.671 4.991 4.320 0.000 0.000 0.238 260 A C 0.723 178.271 177.584 -0.060 0.000 1.074 260 A CA 0.809 52.825 52.037 -0.036 0.000 0.774 260 A CB 0.830 19.802 19.000 -0.047 0.000 1.015 260 A HN 2.030 nan 8.150 nan 0.000 0.498 261 V N 1.211 121.089 119.914 -0.060 0.000 2.864 261 V HA 0.821 4.941 4.120 0.000 0.000 0.314 261 V C -0.607 175.416 176.094 -0.118 0.000 1.073 261 V CA -0.894 61.354 62.300 -0.087 0.000 0.956 261 V CB 1.629 33.443 31.823 -0.014 0.000 1.023 261 V HN 0.703 nan 8.190 nan 0.000 0.435 262 I N 4.153 124.617 120.570 -0.176 0.000 2.465 262 I HA 0.561 4.731 4.170 0.000 0.000 0.291 262 I C -0.962 175.114 176.117 -0.068 0.000 1.014 262 I CA -0.963 60.243 61.300 -0.156 0.000 1.093 262 I CB 2.182 40.016 38.000 -0.276 0.000 1.267 262 I HN 0.428 nan 8.210 nan 0.000 0.431 263 V N 4.652 124.558 119.914 -0.012 0.000 2.349 263 V HA 0.267 4.387 4.120 0.000 0.000 0.284 263 V C -0.705 175.418 176.094 0.049 0.000 1.014 263 V CA -0.444 61.899 62.300 0.071 0.000 0.826 263 V CB 1.632 33.495 31.823 0.068 0.000 1.009 263 V HN 0.616 nan 8.190 nan 0.000 0.431 264 D N 3.854 124.283 120.400 0.047 0.000 2.412 264 D HA 0.323 4.963 4.640 0.000 0.000 0.224 264 D C 0.825 177.143 176.300 0.029 0.000 1.093 264 D CA -0.108 53.908 54.000 0.027 0.000 0.850 264 D CB 2.181 42.992 40.800 0.019 0.000 1.046 264 D HN 0.240 nan 8.370 nan 0.000 0.507 265 V N 3.226 123.158 119.914 0.031 0.000 2.379 265 V HA -0.068 4.052 4.120 0.000 0.000 0.245 265 V C 1.650 177.746 176.094 0.003 0.000 1.044 265 V CA 1.321 63.637 62.300 0.027 0.000 1.036 265 V CB -0.859 30.982 31.823 0.030 0.000 0.664 265 V HN 0.657 nan 8.190 nan 0.000 0.453 287 V N 0.972 120.938 119.914 0.086 0.000 2.823 287 V HA 0.852 4.972 4.120 0.000 0.000 0.312 287 V C -1.164 174.972 176.094 0.071 0.000 1.072 287 V CA -0.931 61.398 62.300 0.049 0.000 0.937 287 V CB 1.901 33.765 31.823 0.069 0.000 1.013 287 V HN 0.802 nan 8.190 nan 0.000 0.430 288 V N 2.045 122.016 119.914 0.095 0.000 2.610 288 V HA 0.460 4.580 4.120 0.000 0.000 0.288 288 V C -0.561 175.605 176.094 0.120 0.000 1.055 288 V CA -0.594 61.763 62.300 0.094 0.000 0.902 288 V CB 1.209 33.046 31.823 0.023 0.000 1.030 288 V HN 0.916 nan 8.190 nan 0.000 0.448 289 D N 3.292 123.734 120.400 0.069 0.000 3.099 289 D HA -0.130 4.510 4.640 0.000 0.000 0.213 289 D C 1.358 177.679 176.300 0.035 0.000 1.121 289 D CA 2.490 56.518 54.000 0.047 0.000 0.951 289 D CB -1.334 39.494 40.800 0.047 0.000 1.102 289 D HN 1.615 nan 8.370 nan 0.000 0.423 290 G N -2.103 106.721 108.800 0.040 0.000 2.217 290 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 290 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 290 G C 0.318 175.228 174.900 0.017 0.000 0.990 290 G CA 0.130 45.246 45.100 0.027 0.000 0.627 290 G HN 0.757 nan 8.290 nan 0.000 0.522 291 V N 1.737 121.661 119.914 0.016 0.000 2.498 291 V HA 0.526 4.646 4.120 0.000 0.000 0.279 291 V C 0.885 176.958 176.094 -0.035 0.000 1.048 291 V CA -0.653 61.620 62.300 -0.045 0.000 0.967 291 V CB 1.759 33.510 31.823 -0.120 0.000 0.988 291 V HN 0.269 nan 8.190 nan 0.000 0.473 292 V N 5.296 125.167 119.914 -0.073 0.000 2.408 292 V HA 0.238 4.359 4.120 0.000 0.000 0.267 292 V C -0.136 175.841 176.094 -0.195 0.000 1.047 292 V CA -0.500 61.761 62.300 -0.065 0.000 0.937 292 V CB 0.252 32.077 31.823 0.003 0.000 0.999 292 V HN 0.849 nan 8.190 nan 0.000 0.472 293 H N 3.861 122.677 119.070 -0.422 0.000 2.562 293 H HA 0.373 4.929 4.556 0.000 0.000 0.314 293 H C -0.729 174.376 175.328 -0.371 0.000 1.079 293 H CA -0.357 55.401 56.048 -0.484 0.000 1.349 293 H CB 0.562 29.757 29.762 -0.945 0.000 1.432 293 H HN 0.650 nan 8.280 nan 0.000 0.479 294 Y N 2.457 122.596 120.300 -0.268 0.000 2.491 294 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 294 Y C -0.028 175.794 175.900 -0.130 0.000 0.969 294 Y CA -1.090 56.820 58.100 -0.317 0.000 1.241 294 Y CB 0.735 38.926 38.460 -0.449 0.000 1.105 294 Y HN 0.772 nan 8.280 nan 0.000 0.503 295 G N 4.852 113.345 108.800 -0.510 0.000 3.039 295 G HA2 0.522 4.482 3.960 0.000 0.000 0.329 295 G HA3 0.522 4.482 3.960 0.000 0.000 0.329 295 G C -1.792 172.806 174.900 -0.503 0.000 1.361 295 G CA -0.520 44.359 45.100 -0.369 0.000 1.088 295 G HN 0.479 nan 8.290 nan 0.000 0.501 296 V N 2.763 122.278 119.914 -0.666 0.000 2.558 296 V HA 0.424 4.544 4.120 0.000 0.000 0.261 296 V C 1.190 177.173 176.094 -0.184 0.000 0.958 296 V CA -0.166 61.887 62.300 -0.412 0.000 0.852 296 V CB 0.130 31.682 31.823 -0.451 0.000 1.067 296 V HN 1.022 nan 8.190 nan 0.000 0.468 297 A N 3.857 126.603 122.820 -0.124 0.000 2.670 297 A HA -0.336 3.984 4.320 0.000 0.000 0.276 297 A C 1.208 178.776 177.584 -0.028 0.000 1.338 297 A CA 2.663 54.658 52.037 -0.069 0.000 1.103 297 A CB -0.960 18.005 19.000 -0.058 0.000 0.491 297 A HN 0.888 nan 8.150 nan 0.000 0.413 298 N N 0.586 119.280 118.700 -0.011 0.000 2.410 298 N HA 0.282 5.022 4.740 0.000 0.000 0.281 298 N C 0.970 176.512 175.510 0.054 0.000 1.241 298 N CA 0.438 53.496 53.050 0.013 0.000 0.998 298 N CB -0.183 38.312 38.487 0.012 0.000 1.376 298 N HN 0.486 nan 8.380 nan 0.000 0.490 299 M N 3.021 122.665 119.600 0.073 0.000 2.229 299 M HA -0.037 4.443 4.480 0.000 0.000 0.264 299 M C -0.752 175.598 176.300 0.083 0.000 1.063 299 M CA 1.121 56.486 55.300 0.108 0.000 1.114 299 M CB -0.834 31.838 32.600 0.121 0.000 1.387 299 M HN 0.347 nan 8.290 nan 0.000 0.420 300 P HA -0.084 nan 4.420 nan 0.000 0.223 300 P C 1.223 178.563 177.300 0.067 0.000 1.144 300 P CA 1.367 64.505 63.100 0.063 0.000 0.783 300 P CB -0.309 31.424 31.700 0.054 0.000 0.771 301 G N -0.170 108.670 108.800 0.066 0.000 2.511 301 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 301 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 301 G C 1.524 176.467 174.900 0.071 0.000 1.133 301 G CA 0.627 45.767 45.100 0.067 0.000 0.792 301 G HN 0.285 nan 8.290 nan 0.000 0.539 302 A N 0.357 123.224 122.820 0.079 0.000 1.969 302 A HA 0.202 4.522 4.320 0.000 0.000 0.218 302 A C 1.633 179.256 177.584 0.066 0.000 1.169 302 A CA 1.560 53.643 52.037 0.077 0.000 0.635 302 A CB -0.273 18.779 19.000 0.087 0.000 0.810 302 A HN 0.886 nan 8.150 nan 0.000 0.445 303 V N -3.422 116.532 119.914 0.067 0.000 2.326 303 V HA 0.301 4.421 4.120 0.000 0.000 0.254 303 V C -1.663 174.477 176.094 0.077 0.000 1.022 303 V CA -1.191 61.149 62.300 0.067 0.000 1.074 303 V CB 0.573 32.433 31.823 0.061 0.000 1.305 303 V HN 0.198 nan 8.190 nan 0.000 0.506 304 P HA -0.250 nan 4.420 nan 0.000 0.216 304 P C 1.592 178.947 177.300 0.093 0.000 1.153 304 P CA 1.596 64.742 63.100 0.076 0.000 0.858 304 P CB 0.449 32.188 31.700 0.067 0.000 0.789 305 R N -0.396 120.174 120.500 0.117 0.000 2.070 305 R HA -0.083 4.257 4.340 0.000 0.000 0.233 305 R C 2.370 178.831 176.300 0.268 0.000 1.137 305 R CA 2.294 58.509 56.100 0.191 0.000 0.945 305 R CB -0.960 29.453 30.300 0.188 0.000 0.845 305 R HN 0.086 nan 8.270 nan 0.000 0.430 306 T N 0.250 114.913 114.554 0.183 0.000 2.720 306 T HA -0.115 4.235 4.350 0.000 0.000 0.268 306 T C 1.891 176.694 174.700 0.171 0.000 1.037 306 T CA 1.765 63.968 62.100 0.171 0.000 1.144 306 T CB -0.158 68.768 68.868 0.097 0.000 0.864 306 T HN 0.294 nan 8.240 nan 0.000 0.444 307 S N 0.944 116.719 115.700 0.125 0.000 2.368 307 S HA -0.103 4.367 4.470 0.000 0.000 0.224 307 S C 2.404 177.047 174.600 0.072 0.000 1.029 307 S CA 1.310 59.567 58.200 0.096 0.000 0.988 307 S CB -0.672 62.578 63.200 0.083 0.000 0.838 307 S HN 0.511 nan 8.310 nan 0.000 0.462 308 T N 1.860 116.439 114.554 0.041 0.000 2.684 308 T HA -0.071 4.279 4.350 0.000 0.000 0.267 308 T C 1.407 176.010 174.700 -0.161 0.000 1.036 308 T CA 1.408 63.456 62.100 -0.086 0.000 1.148 308 T CB -0.490 68.271 68.868 -0.180 0.000 0.863 308 T HN 0.345 nan 8.240 nan 0.000 0.436 309 F N 1.323 121.280 119.950 0.012 0.000 2.146 309 F HA 0.043 4.570 4.527 0.000 0.000 0.298 309 F C 2.638 178.436 175.800 -0.003 0.000 1.096 309 F CA 0.811 58.812 58.000 0.001 0.000 1.275 309 F CB -0.585 38.415 39.000 0.001 0.000 1.008 309 F HN 0.115 nan 8.300 nan 0.000 0.480 310 A N -0.142 122.777 122.820 0.166 0.000 1.902 310 A HA -0.169 4.151 4.320 0.000 0.000 0.217 310 A C 2.050 179.655 177.584 0.034 0.000 1.181 310 A CA 1.743 53.837 52.037 0.095 0.000 0.623 310 A CB -0.963 18.088 19.000 0.086 0.000 0.818 310 A HN 0.371 nan 8.150 nan 0.000 0.443 311 L N 0.185 121.408 121.223 -0.000 0.000 2.034 311 L HA -0.071 4.269 4.340 0.000 0.000 0.203 311 L C 2.706 179.484 176.870 -0.154 0.000 1.074 311 L CA 3.051 57.840 54.840 -0.085 0.000 0.748 311 L CB -1.178 40.834 42.059 -0.077 0.000 0.905 311 L HN 0.504 nan 8.230 nan 0.000 0.439 312 T N -2.883 111.591 114.554 -0.135 0.000 2.833 312 T HA -0.144 4.207 4.350 0.000 0.000 0.269 312 T C 1.802 176.465 174.700 -0.061 0.000 1.054 312 T CA 1.354 63.374 62.100 -0.132 0.000 1.135 312 T CB -0.778 67.993 68.868 -0.161 0.000 0.869 312 T HN 0.333 nan 8.240 nan 0.000 0.466 313 N N 1.225 119.920 118.700 -0.007 0.000 2.364 313 N HA -0.049 4.691 4.740 0.000 0.000 0.183 313 N C 2.039 177.561 175.510 0.020 0.000 1.022 313 N CA 0.903 53.974 53.050 0.035 0.000 0.883 313 N CB -0.196 38.336 38.487 0.075 0.000 0.965 313 N HN 0.527 nan 8.380 nan 0.000 0.438 314 Q N -0.716 119.080 119.800 -0.007 0.000 2.226 314 Q HA 0.064 4.404 4.340 0.000 0.000 0.199 314 Q C 2.077 178.116 176.000 0.065 0.000 0.945 314 Q CA 1.264 57.079 55.803 0.020 0.000 0.861 314 Q CB -0.714 28.013 28.738 -0.018 0.000 0.953 314 Q HN 0.559 nan 8.270 nan 0.000 0.490 315 T N -0.256 114.256 114.554 -0.070 0.000 2.904 315 T HA -0.082 4.268 4.350 0.000 0.000 0.267 315 T C 1.946 176.741 174.700 0.157 0.000 1.059 315 T CA 0.699 62.785 62.100 -0.022 0.000 1.137 315 T CB -0.364 68.270 68.868 -0.389 0.000 0.879 315 T HN 0.050 nan 8.240 nan 0.000 0.467 316 L N 2.847 124.107 121.223 0.060 0.000 2.034 316 L HA -0.019 4.321 4.340 0.000 0.000 0.217 316 L C -0.777 176.124 176.870 0.052 0.000 1.077 316 L CA 2.150 57.022 54.840 0.054 0.000 0.769 316 L CB -1.420 40.650 42.059 0.018 0.000 0.890 316 L HN 0.179 nan 8.230 nan 0.000 0.435 317 P HA -0.168 nan 4.420 nan 0.000 0.218 317 P C 1.104 178.325 177.300 -0.133 0.000 1.148 317 P CA 1.548 64.595 63.100 -0.087 0.000 0.822 317 P CB -0.136 31.466 31.700 -0.163 0.000 0.784 318 Y N -1.218 119.106 120.300 0.039 0.000 2.220 318 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 318 Y C 2.384 178.271 175.900 -0.023 0.000 1.129 318 Y CA 0.851 58.974 58.100 0.039 0.000 1.161 318 Y CB -1.307 37.263 38.460 0.183 0.000 0.997 318 Y HN -0.269 nan 8.280 nan 0.000 0.522 319 V N -0.425 119.610 119.914 0.202 0.000 2.332 319 V HA -0.296 3.825 4.120 0.000 0.000 0.248 319 V C 2.215 178.275 176.094 -0.057 0.000 1.055 319 V CA 1.419 63.764 62.300 0.075 0.000 1.038 319 V CB -0.743 31.151 31.823 0.117 0.000 0.651 319 V HN 0.282 nan 8.190 nan 0.000 0.450 320 L N -0.331 120.860 121.223 -0.054 0.000 2.079 320 L HA -0.142 4.198 4.340 0.000 0.000 0.210 320 L C 2.419 179.232 176.870 -0.096 0.000 1.081 320 L CA 1.805 56.586 54.840 -0.098 0.000 0.752 320 L CB -0.921 41.103 42.059 -0.057 0.000 0.896 320 L HN 0.222 nan 8.230 nan 0.000 0.433 321 K N -0.716 119.635 120.400 -0.082 0.000 2.103 321 K HA 0.010 4.330 4.320 0.000 0.000 0.204 321 K C 2.142 178.697 176.600 -0.075 0.000 1.052 321 K CA 1.011 57.254 56.287 -0.074 0.000 0.945 321 K CB -0.360 32.087 32.500 -0.088 0.000 0.722 321 K HN 0.299 nan 8.250 nan 0.000 0.443 322 L N 0.189 121.348 121.223 -0.107 0.000 2.156 322 L HA -0.062 4.278 4.340 0.000 0.000 0.208 322 L C 2.415 179.223 176.870 -0.104 0.000 1.095 322 L CA 0.911 55.675 54.840 -0.128 0.000 0.770 322 L CB -0.430 41.499 42.059 -0.217 0.000 0.914 322 L HN 0.037 nan 8.230 nan 0.000 0.439 323 A N -0.172 122.554 122.820 -0.156 0.000 1.898 323 A HA -0.241 4.079 4.320 0.000 0.000 0.216 323 A C 2.288 179.896 177.584 0.040 0.000 1.181 323 A CA 1.815 53.715 52.037 -0.229 0.000 0.620 323 A CB -0.412 18.142 19.000 -0.742 0.000 0.819 323 A HN 0.471 nan 8.150 nan 0.000 0.442 324 E N -0.201 120.032 120.200 0.056 0.000 2.072 324 E HA -0.119 4.232 4.350 0.000 0.000 0.190 324 E C 1.067 177.711 176.600 0.073 0.000 0.982 324 E CA 1.205 57.694 56.400 0.149 0.000 0.803 324 E CB -0.017 29.736 29.700 0.089 0.000 0.755 324 E HN 0.583 nan 8.360 nan 0.000 0.453 325 K N -0.286 120.127 120.400 0.022 0.000 2.469 325 K HA 0.240 4.560 4.320 0.000 0.000 0.204 325 K C 0.524 177.120 176.600 -0.007 0.000 1.047 325 K CA 0.183 56.474 56.287 0.007 0.000 1.072 325 K CB 1.558 34.055 32.500 -0.005 0.000 0.863 325 K HN 0.269 nan 8.250 nan 0.000 0.530 326 G N 2.144 110.936 108.800 -0.014 0.000 2.574 326 G HA2 -0.366 3.594 3.960 0.000 0.000 0.282 326 G HA3 -0.366 3.594 3.960 0.000 0.000 0.282 326 G C 0.689 175.557 174.900 -0.054 0.000 1.257 326 G CA 0.184 45.267 45.100 -0.029 0.000 0.956 326 G HN 0.159 nan 8.290 nan 0.000 0.560 327 L N 0.702 121.892 121.223 -0.056 0.000 2.265 327 L HA -0.004 4.336 4.340 0.000 0.000 0.215 327 L C 2.377 179.210 176.870 -0.062 0.000 1.117 327 L CA 1.429 56.219 54.840 -0.084 0.000 0.782 327 L CB -0.497 41.499 42.059 -0.106 0.000 0.914 327 L HN 0.453 nan 8.230 nan 0.000 0.441 328 D N 0.773 121.151 120.400 -0.037 0.000 2.311 328 D HA -0.171 4.470 4.640 0.000 0.000 0.212 328 D C 2.194 178.479 176.300 -0.026 0.000 0.972 328 D CA 1.334 55.319 54.000 -0.024 0.000 0.887 328 D CB 0.122 40.915 40.800 -0.013 0.000 0.915 328 D HN 0.385 nan 8.370 nan 0.000 0.497 329 A N 0.241 123.040 122.820 -0.036 0.000 1.969 329 A HA -0.123 4.197 4.320 0.000 0.000 0.218 329 A C 2.098 179.670 177.584 -0.020 0.000 1.169 329 A CA 0.804 52.821 52.037 -0.033 0.000 0.635 329 A CB -0.342 18.628 19.000 -0.050 0.000 0.810 329 A HN 0.142 nan 8.150 nan 0.000 0.445 330 L N -0.617 120.586 121.223 -0.033 0.000 2.156 330 L HA 0.010 4.351 4.340 0.000 0.000 0.208 330 L C 2.149 179.016 176.870 -0.006 0.000 1.095 330 L CA 1.106 55.935 54.840 -0.018 0.000 0.770 330 L CB -0.506 41.526 42.059 -0.045 0.000 0.914 330 L HN 0.327 nan 8.230 nan 0.000 0.439 331 L N -0.877 120.338 121.223 -0.014 0.000 2.552 331 L HA -0.078 4.262 4.340 0.000 0.000 0.227 331 L C 1.350 178.220 176.870 0.000 0.000 1.146 331 L CA 0.684 55.521 54.840 -0.005 0.000 0.858 331 L CB -0.246 41.808 42.059 -0.008 0.000 0.969 331 L HN 0.361 nan 8.230 nan 0.000 0.451 332 E N -1.083 119.117 120.200 -0.000 0.000 2.538 332 E HA 0.073 4.423 4.350 0.000 0.000 0.207 332 E C -0.261 176.344 176.600 0.008 0.000 1.002 332 E CA -0.052 56.349 56.400 0.001 0.000 0.952 332 E CB 0.735 30.431 29.700 -0.007 0.000 1.031 332 E HN 0.117 nan 8.360 nan 0.000 0.476 333 D N -0.032 120.381 120.400 0.022 0.000 2.365 333 D HA 0.190 4.831 4.640 0.000 0.000 0.235 333 D C 0.371 176.706 176.300 0.058 0.000 1.368 333 D CA -0.166 53.861 54.000 0.044 0.000 1.001 333 D CB 1.330 42.170 40.800 0.066 0.000 1.364 333 D HN 0.001 nan 8.370 nan 0.000 0.577 334 A N 3.080 125.931 122.820 0.052 0.000 1.978 334 A HA -0.020 4.301 4.320 0.000 0.000 0.220 334 A C 2.052 179.677 177.584 0.069 0.000 1.170 334 A CA 2.062 54.130 52.037 0.052 0.000 0.636 334 A CB -0.211 18.814 19.000 0.042 0.000 0.810 334 A HN 0.593 nan 8.150 nan 0.000 0.448 335 A N -0.584 122.291 122.820 0.091 0.000 1.873 335 A HA 0.029 4.349 4.320 0.000 0.000 0.215 335 A C 2.097 179.746 177.584 0.109 0.000 1.186 335 A CA 1.603 53.704 52.037 0.105 0.000 0.616 335 A CB -0.577 18.507 19.000 0.140 0.000 0.823 335 A HN 0.725 nan 8.150 nan 0.000 0.442 336 L N -0.434 120.881 121.223 0.154 0.000 2.141 336 L HA -0.031 4.309 4.340 0.000 0.000 0.209 336 L C 2.138 179.050 176.870 0.070 0.000 1.094 336 L CA 1.350 56.267 54.840 0.129 0.000 0.763 336 L CB -0.405 41.782 42.059 0.214 0.000 0.908 336 L HN 0.435 nan 8.230 nan 0.000 0.437 337 L N -0.401 120.861 121.223 0.064 0.000 2.042 337 L HA -0.251 4.089 4.340 0.000 0.000 0.210 337 L C 2.291 179.202 176.870 0.068 0.000 1.076 337 L CA 1.602 56.470 54.840 0.046 0.000 0.749 337 L CB -0.334 41.750 42.059 0.042 0.000 0.893 337 L HN 0.344 nan 8.230 nan 0.000 0.432 338 K N -0.442 120.009 120.400 0.083 0.000 2.519 338 K HA -0.089 4.231 4.320 0.000 0.000 0.196 338 K C 1.713 178.396 176.600 0.137 0.000 1.041 338 K CA 0.760 57.116 56.287 0.116 0.000 0.954 338 K CB -0.272 32.290 32.500 0.104 0.000 0.774 338 K HN 0.457 nan 8.250 nan 0.000 0.480 339 G N 1.294 110.153 108.800 0.099 0.000 2.511 339 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 339 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 339 G C 0.431 175.385 174.900 0.089 0.000 1.133 339 G CA -0.238 44.920 45.100 0.097 0.000 0.792 339 G HN 0.126 nan 8.290 nan 0.000 0.539 340 L N 1.377 122.651 121.223 0.084 0.000 2.477 340 L HA 0.294 4.634 4.340 0.000 0.000 0.272 340 L C 0.621 177.568 176.870 0.128 0.000 1.157 340 L CA 0.129 55.013 54.840 0.073 0.000 0.889 340 L CB 0.859 42.941 42.059 0.039 0.000 1.158 340 L HN -0.072 nan 8.230 nan 0.000 0.473 341 N N 0.775 119.539 118.700 0.107 0.000 2.382 341 N HA 0.144 4.884 4.740 0.000 0.000 0.200 341 N C -0.660 174.937 175.510 0.145 0.000 1.122 341 N CA 0.756 53.886 53.050 0.133 0.000 0.870 341 N CB 0.657 39.173 38.487 0.048 0.000 1.176 341 N HN 0.770 nan 8.380 nan 0.000 0.474 342 T N -2.566 112.064 114.554 0.126 0.000 2.894 342 T HA 0.473 4.823 4.350 0.000 0.000 0.309 342 T C -1.376 173.443 174.700 0.199 0.000 1.208 342 T CA -0.666 61.517 62.100 0.137 0.000 1.016 342 T CB 2.605 71.532 68.868 0.099 0.000 1.192 342 T HN 0.133 nan 8.240 nan 0.000 0.491 343 H N 0.676 119.770 119.070 0.039 0.000 3.141 343 H HA 0.175 4.731 4.556 0.000 0.000 0.309 343 H C -0.768 174.571 175.328 0.018 0.000 1.083 343 H CA -0.668 55.396 56.048 0.027 0.000 1.466 343 H CB 0.931 30.708 29.762 0.025 0.000 2.095 343 H HN 0.943 nan 8.280 nan 0.000 0.467 344 K N 2.993 123.211 120.400 -0.303 0.000 3.078 344 K HA -0.268 4.052 4.320 0.000 0.000 0.261 344 K C 0.959 177.489 176.600 -0.118 0.000 0.947 344 K CA 1.147 57.273 56.287 -0.268 0.000 0.702 344 K CB -1.396 30.850 32.500 -0.423 0.000 1.318 344 K HN 1.051 nan 8.250 nan 0.000 0.473 345 G N -0.343 108.427 108.800 -0.051 0.000 2.205 345 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 345 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 345 G C -0.111 174.793 174.900 0.006 0.000 0.980 345 G CA 0.269 45.357 45.100 -0.020 0.000 0.632 345 G HN 0.215 nan 8.290 nan 0.000 0.533 346 R N -0.052 120.458 120.500 0.016 0.000 2.265 346 R HA 0.474 4.814 4.340 0.000 0.000 0.314 346 R C -0.041 176.315 176.300 0.094 0.000 1.053 346 R CA -1.065 55.062 56.100 0.045 0.000 0.931 346 R CB 1.119 31.441 30.300 0.038 0.000 1.024 346 R HN 0.306 nan 8.270 nan 0.000 0.457 347 L N 3.996 125.286 121.223 0.112 0.000 2.334 347 L HA 0.133 4.473 4.340 0.000 0.000 0.286 347 L C 0.912 177.927 176.870 0.241 0.000 1.108 347 L CA 0.395 55.339 54.840 0.172 0.000 0.875 347 L CB 0.585 42.756 42.059 0.187 0.000 1.246 347 L HN 0.711 nan 8.230 nan 0.000 0.439 348 T N 0.167 114.863 114.554 0.237 0.000 3.272 348 T HA 0.089 4.440 4.350 0.000 0.000 0.250 348 T C 0.463 175.428 174.700 0.442 0.000 1.082 348 T CA 0.010 62.282 62.100 0.286 0.000 0.968 348 T CB -0.765 68.213 68.868 0.182 0.000 1.015 348 T HN 0.581 nan 8.240 nan 0.000 0.563 349 H N 1.574 120.811 119.070 0.280 0.000 2.727 349 H HA 0.280 4.836 4.556 0.000 0.000 0.330 349 H C -2.187 173.035 175.328 -0.177 0.000 0.986 349 H CA -2.094 54.005 56.048 0.085 0.000 1.251 349 H CB 2.866 32.654 29.762 0.043 0.000 1.493 349 H HN -0.086 nan 8.280 nan 0.000 0.515 350 P HA -0.151 nan 4.420 nan 0.000 0.216 350 P C 1.377 178.372 177.300 -0.510 0.000 1.153 350 P CA 1.799 64.245 63.100 -1.089 0.000 0.858 350 P CB 0.057 31.096 31.700 -1.103 0.000 0.789 351 G N 0.292 108.834 108.800 -0.430 0.000 2.459 351 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 351 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 351 G C 1.797 176.660 174.900 -0.061 0.000 1.183 351 G CA 1.152 46.191 45.100 -0.100 0.000 0.776 351 G HN 0.189 nan 8.290 nan 0.000 0.552 352 V N 1.673 121.651 119.914 0.107 0.000 2.295 352 V HA -0.124 3.996 4.120 0.000 0.000 0.246 352 V C 3.346 179.369 176.094 -0.118 0.000 1.049 352 V CA 2.018 64.264 62.300 -0.090 0.000 1.024 352 V CB -1.042 30.834 31.823 0.088 0.000 0.648 352 V HN 0.493 nan 8.190 nan 0.000 0.447 353 A N -0.097 122.727 122.820 0.006 0.000 1.873 353 A HA -0.328 3.992 4.320 0.000 0.000 0.218 353 A C 2.318 179.906 177.584 0.006 0.000 1.193 353 A CA 2.314 54.389 52.037 0.063 0.000 0.629 353 A CB -0.632 18.429 19.000 0.103 0.000 0.826 353 A HN 0.648 nan 8.150 nan 0.000 0.447 354 E N -0.262 119.892 120.200 -0.076 0.000 2.077 354 E HA -0.117 4.233 4.350 0.000 0.000 0.193 354 E C 2.127 178.675 176.600 -0.086 0.000 0.989 354 E CA 1.079 57.438 56.400 -0.069 0.000 0.800 354 E CB -0.294 29.346 29.700 -0.101 0.000 0.746 354 E HN 0.528 nan 8.360 nan 0.000 0.452 355 A N 0.270 122.971 122.820 -0.198 0.000 1.908 355 A HA -0.154 4.166 4.320 0.000 0.000 0.218 355 A C 1.616 179.074 177.584 -0.210 0.000 1.181 355 A CA 1.377 53.230 52.037 -0.307 0.000 0.627 355 A CB -0.568 18.074 19.000 -0.597 0.000 0.818 355 A HN 0.374 nan 8.150 nan 0.000 0.445 356 F N -0.839 119.126 119.950 0.025 0.000 2.727 356 F HA 0.383 4.910 4.527 0.000 0.000 0.302 356 F C 1.660 177.473 175.800 0.023 0.000 1.097 356 F CA -0.353 57.661 58.000 0.024 0.000 1.330 356 F CB -0.576 38.441 39.000 0.028 0.000 1.084 356 F HN 0.318 nan 8.300 nan 0.000 0.578 357 G N 1.901 110.795 108.800 0.156 0.000 2.351 357 G HA2 -0.260 3.701 3.960 0.000 0.000 0.297 357 G HA3 -0.260 3.701 3.960 0.000 0.000 0.297 357 G C -0.459 174.513 174.900 0.119 0.000 1.054 357 G CA -0.013 45.152 45.100 0.108 0.000 1.123 357 G HN 0.315 nan 8.290 nan 0.000 0.512 358 L N -0.531 120.773 121.223 0.136 0.000 2.333 358 L HA 0.548 4.888 4.340 0.000 0.000 0.263 358 L C -2.102 174.844 176.870 0.126 0.000 1.014 358 L CA -2.654 52.263 54.840 0.128 0.000 0.820 358 L CB 2.230 44.383 42.059 0.158 0.000 1.352 358 L HN -0.089 nan 8.230 nan 0.000 0.421 359 P HA -0.030 nan 4.420 nan 0.000 0.260 359 P C -1.362 176.025 177.300 0.145 0.000 1.207 359 P CA 0.187 63.346 63.100 0.099 0.000 0.780 359 P CB -0.148 31.586 31.700 0.056 0.000 0.789 360 Y N 3.830 124.149 120.300 0.030 0.000 2.304 360 Y HA 0.454 5.005 4.550 0.000 0.000 0.328 360 Y C -0.303 175.611 175.900 0.023 0.000 1.123 360 Y CA -0.248 57.868 58.100 0.028 0.000 1.218 360 Y CB 0.849 39.315 38.460 0.009 0.000 1.207 360 Y HN 0.229 nan 8.280 nan 0.000 0.495 361 T N 8.549 122.770 114.554 -0.555 0.000 2.881 361 T HA 0.328 4.678 4.350 0.000 0.000 0.291 361 T C -2.907 171.377 174.700 -0.694 0.000 0.990 361 T CA -1.543 60.224 62.100 -0.554 0.000 0.976 361 T CB 1.559 70.317 68.868 -0.184 0.000 0.970 361 T HN 0.430 nan 8.240 nan 0.000 0.438 362 P HA 0.061 nan 4.420 nan 0.000 0.261 362 P C -1.503 175.740 177.300 -0.095 0.000 1.183 362 P CA -1.101 61.814 63.100 -0.308 0.000 0.761 362 P CB 0.331 31.922 31.700 -0.182 0.000 0.785 363 P HA -0.263 nan 4.420 nan 0.000 0.216 363 P C 1.321 178.629 177.300 0.014 0.000 1.157 363 P CA 1.756 64.880 63.100 0.040 0.000 0.880 363 P CB 0.114 31.858 31.700 0.074 0.000 0.791 364 E N -0.133 120.073 120.200 0.009 0.000 2.204 364 E HA -0.204 4.146 4.350 0.000 0.000 0.195 364 E C 2.217 178.817 176.600 0.001 0.000 0.990 364 E CA 0.797 57.199 56.400 0.004 0.000 0.821 364 E CB -0.126 29.578 29.700 0.006 0.000 0.750 364 E HN 0.312 nan 8.360 nan 0.000 0.477 365 E N -0.278 119.915 120.200 -0.012 0.000 2.033 365 E HA -0.109 4.242 4.350 0.000 0.000 0.189 365 E C 1.982 178.588 176.600 0.010 0.000 0.979 365 E CA 0.777 57.168 56.400 -0.015 0.000 0.802 365 E CB -0.145 29.525 29.700 -0.049 0.000 0.763 365 E HN 0.286 nan 8.360 nan 0.000 0.449 366 A N 1.014 123.847 122.820 0.022 0.000 1.978 366 A HA -0.167 4.153 4.320 0.000 0.000 0.220 366 A C 2.066 179.768 177.584 0.196 0.000 1.170 366 A CA 0.999 53.089 52.037 0.088 0.000 0.636 366 A CB -0.501 18.566 19.000 0.112 0.000 0.810 366 A HN 0.332 nan 8.150 nan 0.000 0.448 367 L N -0.820 120.479 121.223 0.128 0.000 2.141 367 L HA 0.025 4.365 4.340 0.000 0.000 0.209 367 L C 1.454 178.385 176.870 0.102 0.000 1.094 367 L CA 1.391 56.288 54.840 0.095 0.000 0.763 367 L CB -0.446 41.595 42.059 -0.030 0.000 0.908 367 L HN 0.279 nan 8.230 nan 0.000 0.437 368 R N -0.531 120.006 120.500 0.062 0.000 4.017 368 R HA 0.499 4.839 4.340 0.000 0.000 0.272 368 R C -0.190 176.131 176.300 0.036 0.000 1.516 368 R CA 0.194 56.318 56.100 0.041 0.000 1.519 368 R CB 0.051 30.364 30.300 0.020 0.000 1.422 368 R HN 0.283 nan 8.270 nan 0.000 0.719 369 G N 0.000 108.829 108.800 0.048 0.000 5.446 369 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 369 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 369 G CA 0.000 45.111 45.100 0.019 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925