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 1r1a_1_1 DATA FIRST_RESID 5 DATA SEQUENCE NYIDEVLNEV LVVPNIKESH HTTSNSAPLL DAAETGHTSN VQPEDAIETR DATA SEQUENCE YVITSQTRDE MSIESFLGRS GCVHISRIKV DYTDYNGQDI NFTKWKITLQ DATA SEQUENCE EMAQIRRKFE LFTYVRFDSE ITLVPCIAGR GDDIGHIVMQ YMYVPPGAPI DATA SEQUENCE PSKRNDFSWQ SGTNMSIFWQ HGQPFPRFSI PFLSIASAYY MFYDGYDGDN DATA SEQUENCE TSSKYGSVVT NDMGTICSRI VTEKQKLSVV ITTHIYHKAK HTKAWCPRPP DATA SEQUENCE RAVPYTHSHV TNYMPETGDV TTAIVRRNTI TTA 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.577 175.510 0.112 0.000 1.280 5 N CA 0.000 53.102 53.050 0.087 0.000 0.885 5 N CB 0.000 38.548 38.487 0.101 0.000 1.341 6 Y N 3.286 123.585 120.300 -0.003 0.000 1.940 6 Y HA -0.335 4.215 4.550 -0.000 0.000 0.250 6 Y C 2.598 178.497 175.900 -0.002 0.000 1.132 6 Y CA 2.416 60.515 58.100 -0.002 0.000 1.079 6 Y CB -0.229 38.230 38.460 -0.001 0.000 0.940 6 Y HN 0.160 nan 8.280 nan 0.000 0.490 7 I N 0.173 120.854 120.570 0.184 0.000 2.091 7 I HA -0.393 3.776 4.170 -0.000 0.000 0.240 7 I C 1.947 178.078 176.117 0.024 0.000 1.046 7 I CA 1.947 63.299 61.300 0.086 0.000 1.306 7 I CB -1.841 36.209 38.000 0.083 0.000 1.018 7 I HN 0.316 nan 8.210 nan 0.000 0.404 8 D N 0.153 120.569 120.400 0.027 0.000 2.190 8 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 8 D C 2.260 178.545 176.300 -0.026 0.000 0.992 8 D CA 1.330 55.331 54.000 0.002 0.000 0.854 8 D CB -0.077 40.730 40.800 0.011 0.000 0.936 8 D HN 0.540 nan 8.370 nan 0.000 0.462 9 E N -1.014 119.154 120.200 -0.054 0.000 2.415 9 E HA 0.042 4.392 4.350 -0.000 0.000 0.197 9 E C 1.374 177.884 176.600 -0.150 0.000 1.007 9 E CA 0.130 56.468 56.400 -0.104 0.000 0.890 9 E CB 0.544 30.153 29.700 -0.151 0.000 0.891 9 E HN 0.016 nan 8.360 nan 0.000 0.496 10 V N 0.417 120.241 119.914 -0.149 0.000 3.379 10 V HA 0.021 4.141 4.120 -0.000 0.000 0.249 10 V C 1.429 177.483 176.094 -0.067 0.000 1.184 10 V CA 0.374 62.587 62.300 -0.146 0.000 1.106 10 V CB 0.408 32.111 31.823 -0.201 0.000 0.826 10 V HN 0.314 nan 8.190 nan 0.000 0.465 11 L N 0.189 121.385 121.223 -0.045 0.000 2.477 11 L HA 0.293 4.633 4.340 -0.000 0.000 0.220 11 L C 0.134 176.988 176.870 -0.027 0.000 1.106 11 L CA 0.580 55.406 54.840 -0.023 0.000 0.851 11 L CB -1.493 40.562 42.059 -0.006 0.000 0.994 11 L HN 0.507 nan 8.230 nan 0.000 0.462 12 N N 1.713 120.390 118.700 -0.037 0.000 2.525 12 N HA -0.213 4.527 4.740 -0.000 0.000 0.283 12 N C 0.075 175.570 175.510 -0.025 0.000 1.259 12 N CA 0.511 53.540 53.050 -0.035 0.000 0.689 12 N CB -1.175 37.291 38.487 -0.034 0.000 0.899 12 N HN 0.372 nan 8.380 nan 0.000 0.541 13 E N -0.500 119.687 120.200 -0.023 0.000 3.293 13 E HA 0.153 4.503 4.350 -0.000 0.000 0.174 13 E C 0.648 177.238 176.600 -0.016 0.000 0.958 13 E CA -0.175 56.215 56.400 -0.017 0.000 1.352 13 E CB 0.635 30.328 29.700 -0.012 0.000 1.066 13 E HN 0.262 nan 8.360 nan 0.000 0.448 14 V N 0.352 120.254 119.914 -0.019 0.000 2.229 14 V HA -0.110 4.010 4.120 -0.000 0.000 0.243 14 V C 0.807 176.891 176.094 -0.016 0.000 1.042 14 V CA 1.016 63.306 62.300 -0.017 0.000 1.000 14 V CB 0.005 31.814 31.823 -0.022 0.000 0.637 14 V HN 0.341 nan 8.190 nan 0.000 0.446 15 L N 1.608 122.820 121.223 -0.019 0.000 2.315 15 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 15 L C -0.254 176.605 176.870 -0.019 0.000 1.088 15 L CA 0.414 55.243 54.840 -0.019 0.000 0.899 15 L CB 0.400 42.446 42.059 -0.022 0.000 1.277 15 L HN 0.080 nan 8.230 nan 0.000 0.431 16 V N 4.575 124.480 119.914 -0.016 0.000 2.713 16 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 16 V C -0.127 175.957 176.094 -0.017 0.000 1.052 16 V CA -0.663 61.627 62.300 -0.017 0.000 0.967 16 V CB 2.558 34.372 31.823 -0.016 0.000 1.019 16 V HN 0.422 nan 8.190 nan 0.000 0.459 17 V N 7.116 127.019 119.914 -0.019 0.000 2.567 17 V HA 0.691 4.811 4.120 -0.000 0.000 0.289 17 V C -2.181 173.902 176.094 -0.018 0.000 1.049 17 V CA -1.625 60.664 62.300 -0.019 0.000 0.969 17 V CB 1.226 33.036 31.823 -0.022 0.000 0.995 17 V HN 0.926 nan 8.190 nan 0.000 0.471 18 P HA 0.183 nan 4.420 nan 0.000 0.271 18 P C -1.009 176.282 177.300 -0.015 0.000 1.238 18 P CA 0.028 63.123 63.100 -0.007 0.000 0.794 18 P CB 0.283 31.983 31.700 0.001 0.000 0.959 19 N N -0.425 118.270 118.700 -0.010 0.000 2.518 19 N HA 0.478 5.218 4.740 -0.000 0.000 0.284 19 N C -0.564 174.947 175.510 0.002 0.000 1.230 19 N CA -0.933 52.097 53.050 -0.034 0.000 0.941 19 N CB 0.741 39.174 38.487 -0.090 0.000 1.219 19 N HN 0.192 nan 8.380 nan 0.000 0.560 20 I N 1.019 121.584 120.570 -0.009 0.000 2.291 20 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 20 I C 0.543 176.728 176.117 0.113 0.000 1.050 20 I CA -0.426 60.892 61.300 0.029 0.000 1.245 20 I CB -0.041 37.961 38.000 0.004 0.000 1.405 20 I HN 0.516 nan 8.210 nan 0.000 0.478 21 K N 3.883 124.374 120.400 0.152 0.000 2.202 21 K HA 0.187 4.507 4.320 -0.000 0.000 0.238 21 K C 0.278 176.976 176.600 0.164 0.000 1.070 21 K CA -0.452 55.976 56.287 0.235 0.000 0.859 21 K CB 0.802 33.373 32.500 0.117 0.000 1.140 21 K HN 0.506 nan 8.250 nan 0.000 0.515 22 E N 0.402 120.657 120.200 0.091 0.000 2.242 22 E HA 0.155 4.505 4.350 -0.000 0.000 0.275 22 E C -1.148 175.438 176.600 -0.022 0.000 1.002 22 E CA -0.543 55.863 56.400 0.009 0.000 0.841 22 E CB 1.195 30.867 29.700 -0.047 0.000 1.109 22 E HN 0.575 nan 8.360 nan 0.000 0.394 23 S N 2.795 118.429 115.700 -0.111 0.000 2.671 23 S HA 0.587 5.057 4.470 -0.000 0.000 0.299 23 S C -0.634 173.732 174.600 -0.391 0.000 1.116 23 S CA -0.932 57.212 58.200 -0.093 0.000 0.912 23 S CB 1.439 64.620 63.200 -0.032 0.000 1.130 23 S HN 0.557 nan 8.310 nan 0.000 0.501 24 H N -0.413 118.635 119.070 -0.036 0.000 2.906 24 H HA 0.424 4.980 4.556 -0.000 0.000 0.337 24 H C -0.504 174.794 175.328 -0.049 0.000 1.257 24 H CA -0.646 55.351 56.048 -0.085 0.000 1.192 24 H CB 1.186 30.838 29.762 -0.184 0.000 1.912 24 H HN 0.893 nan 8.280 nan 0.000 0.573 25 H N -0.180 118.967 119.070 0.129 0.000 2.607 25 H HA 0.278 4.833 4.556 -0.000 0.000 0.367 25 H C -0.239 175.122 175.328 0.054 0.000 1.181 25 H CA -0.249 55.837 56.048 0.063 0.000 1.402 25 H CB 1.094 30.884 29.762 0.046 0.000 1.474 25 H HN 0.512 nan 8.280 nan 0.000 0.596 26 T N -0.304 114.377 114.554 0.213 0.000 3.031 26 T HA 0.229 4.578 4.350 -0.000 0.000 0.305 26 T C -0.549 174.218 174.700 0.113 0.000 0.985 26 T CA -0.873 61.302 62.100 0.125 0.000 1.008 26 T CB 0.805 69.715 68.868 0.069 0.000 1.005 26 T HN 0.652 nan 8.240 nan 0.000 0.444 27 T N 3.532 118.154 114.554 0.113 0.000 3.256 27 T HA 0.416 4.766 4.350 -0.000 0.000 0.249 27 T C -0.124 174.607 174.700 0.050 0.000 0.975 27 T CA -0.396 61.748 62.100 0.074 0.000 1.011 27 T CB -0.082 68.838 68.868 0.087 0.000 1.127 27 T HN 0.600 nan 8.240 nan 0.000 0.543 28 S N 1.168 116.894 115.700 0.043 0.000 2.513 28 S HA 0.353 4.823 4.470 -0.000 0.000 0.299 28 S C 1.127 175.740 174.600 0.023 0.000 1.087 28 S CA -0.881 57.337 58.200 0.030 0.000 1.012 28 S CB 1.941 65.157 63.200 0.026 0.000 1.044 28 S HN 0.423 nan 8.310 nan 0.000 0.485 29 N N 2.183 120.893 118.700 0.018 0.000 2.122 29 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 29 N C 0.709 176.228 175.510 0.014 0.000 0.966 29 N CA 2.063 55.122 53.050 0.014 0.000 0.891 29 N CB -0.179 38.315 38.487 0.012 0.000 1.065 29 N HN 0.577 nan 8.380 nan 0.000 0.704 30 S N -0.569 115.139 115.700 0.013 0.000 2.555 30 S HA 0.313 4.783 4.470 -0.000 0.000 0.293 30 S C -0.568 174.041 174.600 0.015 0.000 1.248 30 S CA -0.231 57.977 58.200 0.013 0.000 1.096 30 S CB -0.125 63.082 63.200 0.011 0.000 0.881 30 S HN 0.433 nan 8.310 nan 0.000 0.498 31 A N 7.918 130.746 122.820 0.015 0.000 2.444 31 A HA 0.514 4.834 4.320 -0.000 0.000 0.332 31 A C -0.939 176.653 177.584 0.014 0.000 1.430 31 A CA -1.406 50.640 52.037 0.015 0.000 0.975 31 A CB 0.407 19.415 19.000 0.014 0.000 1.147 31 A HN 0.787 nan 8.150 nan 0.000 0.524 32 P HA -0.092 nan 4.420 nan 0.000 0.223 32 P C 0.961 178.269 177.300 0.014 0.000 1.151 32 P CA 0.579 63.687 63.100 0.014 0.000 0.787 32 P CB 0.257 31.965 31.700 0.014 0.000 0.788 33 L N -1.084 120.147 121.223 0.014 0.000 2.551 33 L HA 0.048 4.387 4.340 -0.000 0.000 0.228 33 L C 1.339 178.217 176.870 0.013 0.000 1.153 33 L CA 0.851 55.699 54.840 0.013 0.000 0.851 33 L CB -0.771 41.296 42.059 0.013 0.000 0.959 33 L HN -0.062 nan 8.230 nan 0.000 0.451 34 L N 0.512 121.743 121.223 0.014 0.000 2.264 34 L HA 0.337 4.677 4.340 -0.000 0.000 0.287 34 L C -0.390 176.491 176.870 0.017 0.000 1.039 34 L CA -0.172 54.677 54.840 0.014 0.000 0.829 34 L CB 0.824 42.891 42.059 0.013 0.000 1.211 34 L HN 0.076 nan 8.230 nan 0.000 0.427 35 D N 3.077 123.488 120.400 0.019 0.000 2.579 35 D HA 0.544 5.184 4.640 -0.000 0.000 0.257 35 D C -1.431 174.884 176.300 0.025 0.000 1.176 35 D CA -0.595 53.421 54.000 0.026 0.000 0.914 35 D CB 2.839 43.658 40.800 0.032 0.000 1.431 35 D HN 0.389 nan 8.370 nan 0.000 0.454 36 A N 1.089 123.927 122.820 0.029 0.000 2.508 36 A HA 0.581 4.901 4.320 -0.000 0.000 0.336 36 A C 0.774 178.369 177.584 0.018 0.000 1.360 36 A CA 0.099 52.148 52.037 0.020 0.000 0.841 36 A CB 0.451 19.460 19.000 0.015 0.000 1.136 36 A HN 0.584 nan 8.150 nan 0.000 0.489 37 A N 1.688 124.518 122.820 0.015 0.000 2.255 37 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 37 A C 1.471 179.047 177.584 -0.013 0.000 1.175 37 A CA 1.934 53.976 52.037 0.010 0.000 0.682 37 A CB -0.335 18.670 19.000 0.008 0.000 0.784 37 A HN 0.826 nan 8.150 nan 0.000 0.482 38 E N -0.775 119.414 120.200 -0.018 0.000 2.274 38 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 38 E C 1.960 178.521 176.600 -0.066 0.000 0.996 38 E CA 1.212 57.593 56.400 -0.031 0.000 0.840 38 E CB -0.236 29.452 29.700 -0.021 0.000 0.772 38 E HN 0.835 nan 8.360 nan 0.000 0.491 39 T N -2.524 111.977 114.554 -0.087 0.000 3.098 39 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 39 T C 1.790 176.256 174.700 -0.390 0.000 1.145 39 T CA 0.585 62.570 62.100 -0.191 0.000 1.092 39 T CB -0.142 68.653 68.868 -0.122 0.000 0.908 39 T HN 0.309 nan 8.240 nan 0.000 0.526 40 G N 0.908 109.583 108.800 -0.208 0.000 2.245 40 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 40 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 40 G C 0.138 174.960 174.900 -0.129 0.000 0.985 40 G CA 0.537 45.541 45.100 -0.161 0.000 0.625 40 G HN 0.770 nan 8.290 nan 0.000 0.536 41 H N 0.273 119.349 119.070 0.011 0.000 2.598 41 H HA 0.549 5.105 4.556 -0.000 0.000 0.371 41 H C 0.578 175.911 175.328 0.008 0.000 1.468 41 H CA 0.612 56.667 56.048 0.011 0.000 1.454 41 H CB 0.543 30.311 29.762 0.010 0.000 1.579 41 H HN 0.180 nan 8.280 nan 0.000 0.611 42 T N 0.301 114.966 114.554 0.184 0.000 2.888 42 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 42 T C 0.090 174.830 174.700 0.067 0.000 1.017 42 T CA -0.790 61.362 62.100 0.088 0.000 1.022 42 T CB 1.625 70.525 68.868 0.053 0.000 1.013 42 T HN 0.512 nan 8.240 nan 0.000 0.465 43 S N 1.292 117.020 115.700 0.047 0.000 2.576 43 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 43 S C 0.312 174.924 174.600 0.019 0.000 1.352 43 S CA -0.248 57.971 58.200 0.032 0.000 1.021 43 S CB -0.049 63.165 63.200 0.023 0.000 0.887 43 S HN 0.767 nan 8.310 nan 0.000 0.542 44 N N 1.935 120.643 118.700 0.013 0.000 2.791 44 N HA 0.450 5.190 4.740 -0.000 0.000 0.265 44 N C -1.486 174.029 175.510 0.007 0.000 1.580 44 N CA -0.346 52.707 53.050 0.006 0.000 0.809 44 N CB 0.626 39.112 38.487 -0.002 0.000 1.178 44 N HN 0.277 nan 8.380 nan 0.000 0.499 45 V N 1.147 121.065 119.914 0.008 0.000 2.960 45 V HA 0.564 4.684 4.120 -0.000 0.000 0.315 45 V C -0.654 175.445 176.094 0.007 0.000 1.087 45 V CA -0.503 61.802 62.300 0.008 0.000 0.982 45 V CB 2.121 33.950 31.823 0.010 0.000 1.039 45 V HN 0.422 nan 8.190 nan 0.000 0.437 46 Q N 2.886 122.691 119.800 0.008 0.000 2.683 46 Q HA 0.453 4.793 4.340 -0.000 0.000 0.302 46 Q C -2.107 173.898 176.000 0.008 0.000 1.042 46 Q CA -1.635 54.172 55.803 0.007 0.000 0.773 46 Q CB 1.417 30.160 28.738 0.008 0.000 1.508 46 Q HN 0.376 nan 8.270 nan 0.000 0.459 47 P HA -0.200 nan 4.420 nan 0.000 0.213 47 P C 0.536 177.841 177.300 0.009 0.000 1.170 47 P CA 1.705 64.808 63.100 0.006 0.000 0.902 47 P CB 0.283 31.985 31.700 0.004 0.000 0.789 48 E N -0.202 120.005 120.200 0.013 0.000 2.171 48 E HA -0.197 4.152 4.350 -0.000 0.000 0.197 48 E C 1.856 178.465 176.600 0.016 0.000 0.997 48 E CA 1.444 57.854 56.400 0.016 0.000 0.810 48 E CB -0.643 29.071 29.700 0.023 0.000 0.738 48 E HN 0.332 nan 8.360 nan 0.000 0.467 49 D N -0.117 120.292 120.400 0.015 0.000 2.103 49 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 49 D C 1.902 178.213 176.300 0.018 0.000 0.978 49 D CA 1.518 55.529 54.000 0.017 0.000 0.829 49 D CB -0.220 40.589 40.800 0.014 0.000 0.981 49 D HN 0.228 nan 8.370 nan 0.000 0.464 50 A N 0.335 123.164 122.820 0.015 0.000 1.970 50 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 50 A C 1.401 178.994 177.584 0.015 0.000 1.170 50 A CA 0.592 52.638 52.037 0.014 0.000 0.645 50 A CB -0.215 18.791 19.000 0.010 0.000 0.816 50 A HN 0.393 nan 8.150 nan 0.000 0.447 51 I N -5.340 115.237 120.570 0.012 0.000 3.457 51 I HA 0.602 4.772 4.170 -0.000 0.000 0.307 51 I C -0.678 175.443 176.117 0.006 0.000 1.138 51 I CA -1.005 60.300 61.300 0.010 0.000 0.974 51 I CB 1.789 39.791 38.000 0.004 0.000 1.324 51 I HN -0.131 nan 8.210 nan 0.000 0.485 52 E N 1.750 121.948 120.200 -0.002 0.000 2.167 52 E HA 0.232 4.582 4.350 -0.000 0.000 0.247 52 E C -0.573 176.003 176.600 -0.040 0.000 0.961 52 E CA -0.398 55.985 56.400 -0.029 0.000 0.797 52 E CB 0.930 30.616 29.700 -0.024 0.000 1.182 52 E HN 0.636 nan 8.360 nan 0.000 0.437 53 T N 1.195 115.729 114.554 -0.034 0.000 2.701 53 T HA 0.129 4.479 4.350 -0.000 0.000 0.303 53 T C 1.025 175.711 174.700 -0.024 0.000 1.030 53 T CA 0.098 62.189 62.100 -0.016 0.000 1.010 53 T CB 0.649 69.518 68.868 0.001 0.000 1.007 53 T HN 0.542 nan 8.240 nan 0.000 0.532 54 R N 0.327 120.837 120.500 0.016 0.000 1.895 54 R HA 0.482 4.822 4.340 -0.000 0.000 0.129 54 R C -1.015 175.383 176.300 0.164 0.000 2.021 54 R CA -0.514 55.613 56.100 0.046 0.000 1.709 54 R CB 0.233 30.560 30.300 0.044 0.000 1.397 54 R HN 0.508 nan 8.270 nan 0.000 0.484 55 Y N 0.529 120.815 120.300 -0.023 0.000 2.215 55 Y HA 0.404 4.954 4.550 -0.000 0.000 0.314 55 Y C -2.188 173.706 175.900 -0.010 0.000 1.246 55 Y CA -1.349 56.743 58.100 -0.014 0.000 1.321 55 Y CB 1.623 40.078 38.460 -0.009 0.000 1.293 55 Y HN 0.231 nan 8.280 nan 0.000 0.387 56 V N 7.335 127.058 119.914 -0.318 0.000 2.483 56 V HA 0.491 4.611 4.120 -0.000 0.000 0.297 56 V C -0.000 175.852 176.094 -0.403 0.000 1.027 56 V CA -0.844 61.268 62.300 -0.314 0.000 0.855 56 V CB 1.947 33.688 31.823 -0.137 0.000 0.995 56 V HN 0.633 nan 8.190 nan 0.000 0.424 57 I N 4.901 125.210 120.570 -0.434 0.000 2.337 57 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 57 I C 1.315 177.332 176.117 -0.166 0.000 1.046 57 I CA 0.091 61.206 61.300 -0.308 0.000 1.324 57 I CB 1.470 39.307 38.000 -0.272 0.000 1.409 57 I HN 0.846 nan 8.210 nan 0.000 0.494 58 T N 1.932 116.415 114.554 -0.118 0.000 2.801 58 T HA 0.387 4.737 4.350 -0.000 0.000 0.324 58 T C 0.538 175.203 174.700 -0.058 0.000 1.088 58 T CA 0.005 62.059 62.100 -0.076 0.000 0.975 58 T CB 1.121 69.954 68.868 -0.058 0.000 1.316 58 T HN 0.708 nan 8.240 nan 0.000 0.533 59 S N -1.283 114.391 115.700 -0.043 0.000 4.066 59 S HA 0.150 4.620 4.470 -0.000 0.000 0.088 59 S C -0.929 173.654 174.600 -0.029 0.000 0.858 59 S CA -0.872 57.307 58.200 -0.034 0.000 0.838 59 S CB -1.403 61.775 63.200 -0.037 0.000 0.964 59 S HN 0.863 nan 8.310 nan 0.000 0.735 60 Q N 1.024 120.807 119.800 -0.028 0.000 2.340 60 Q HA 0.744 5.084 4.340 -0.000 0.000 0.268 60 Q C -0.880 175.105 176.000 -0.024 0.000 1.031 60 Q CA -0.650 55.138 55.803 -0.026 0.000 0.804 60 Q CB 1.873 30.596 28.738 -0.027 0.000 1.286 60 Q HN 0.263 nan 8.270 nan 0.000 0.448 61 T N 1.322 115.863 114.554 -0.022 0.000 2.929 61 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 61 T C 0.371 175.057 174.700 -0.023 0.000 1.014 61 T CA -0.885 61.202 62.100 -0.022 0.000 1.051 61 T CB 0.913 69.769 68.868 -0.021 0.000 1.028 61 T HN 0.448 nan 8.240 nan 0.000 0.485 62 R N 1.181 121.667 120.500 -0.023 0.000 2.694 62 R HA 0.167 4.507 4.340 -0.000 0.000 0.334 62 R C 0.055 176.341 176.300 -0.024 0.000 1.143 62 R CA -0.180 55.904 56.100 -0.026 0.000 1.073 62 R CB 0.122 30.405 30.300 -0.028 0.000 1.366 62 R HN 0.534 nan 8.270 nan 0.000 0.577 63 D N 1.581 121.969 120.400 -0.021 0.000 2.075 63 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 63 D C 1.449 177.741 176.300 -0.012 0.000 0.985 63 D CA 1.212 55.201 54.000 -0.019 0.000 0.834 63 D CB 0.078 40.865 40.800 -0.022 0.000 0.987 63 D HN 0.262 nan 8.370 nan 0.000 0.452 64 E N -0.602 119.592 120.200 -0.009 0.000 2.501 64 E HA -0.087 4.263 4.350 -0.000 0.000 0.203 64 E C 0.580 177.184 176.600 0.006 0.000 1.072 64 E CA 0.318 56.721 56.400 0.004 0.000 0.885 64 E CB -0.079 29.624 29.700 0.004 0.000 0.813 64 E HN 0.219 nan 8.360 nan 0.000 0.556 65 M N 0.861 120.452 119.600 -0.015 0.000 3.007 65 M HA 0.150 4.630 4.480 -0.000 0.000 0.288 65 M C -0.903 175.383 176.300 -0.023 0.000 1.246 65 M CA -0.158 55.120 55.300 -0.037 0.000 1.040 65 M CB 1.059 33.626 32.600 -0.055 0.000 1.254 65 M HN -0.138 nan 8.290 nan 0.000 0.517 66 S N -0.024 115.680 115.700 0.008 0.000 2.473 66 S HA 0.429 4.899 4.470 -0.000 0.000 0.307 66 S C 1.176 175.805 174.600 0.049 0.000 1.094 66 S CA -0.755 57.448 58.200 0.006 0.000 1.070 66 S CB 1.590 64.786 63.200 -0.007 0.000 1.019 66 S HN 0.411 nan 8.310 nan 0.000 0.480 67 I N 1.326 121.905 120.570 0.015 0.000 2.730 67 I HA -0.235 3.935 4.170 -0.000 0.000 0.266 67 I C 2.182 178.292 176.117 -0.012 0.000 1.228 67 I CA 1.384 62.694 61.300 0.016 0.000 1.445 67 I CB -0.209 37.693 38.000 -0.162 0.000 1.102 67 I HN 0.670 nan 8.210 nan 0.000 0.464 68 E N 0.682 120.876 120.200 -0.010 0.000 2.364 68 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 68 E C 1.932 178.527 176.600 -0.009 0.000 0.990 68 E CA 0.805 57.189 56.400 -0.027 0.000 0.886 68 E CB 0.228 29.915 29.700 -0.021 0.000 0.866 68 E HN 0.424 nan 8.360 nan 0.000 0.493 69 S N -0.756 114.965 115.700 0.035 0.000 2.556 69 S HA 0.090 4.560 4.470 -0.000 0.000 0.216 69 S C 1.341 176.018 174.600 0.127 0.000 0.970 69 S CA -0.422 57.806 58.200 0.048 0.000 0.912 69 S CB -0.089 63.132 63.200 0.035 0.000 0.790 69 S HN 0.260 nan 8.310 nan 0.000 0.504 70 F N 2.141 122.070 119.950 -0.036 0.000 2.317 70 F HA 0.460 4.987 4.527 -0.000 0.000 0.290 70 F C 1.477 177.253 175.800 -0.039 0.000 1.075 70 F CA 0.196 58.185 58.000 -0.018 0.000 1.380 70 F CB -0.300 38.705 39.000 0.009 0.000 1.093 70 F HN 0.104 nan 8.300 nan 0.000 0.524 71 L N -0.331 120.805 121.223 -0.144 0.000 2.185 71 L HA 0.199 4.539 4.340 -0.000 0.000 0.198 71 L C 1.665 178.419 176.870 -0.193 0.000 1.079 71 L CA 0.740 55.374 54.840 -0.345 0.000 0.780 71 L CB -1.487 40.254 42.059 -0.531 0.000 0.955 71 L HN 0.120 nan 8.230 nan 0.000 0.462 72 G N 3.038 111.758 108.800 -0.133 0.000 2.554 72 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.280 72 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.280 72 G C 0.065 174.917 174.900 -0.080 0.000 0.635 72 G CA 0.184 45.222 45.100 -0.104 0.000 2.103 72 G HN 0.282 nan 8.290 nan 0.000 0.551 73 R N 0.876 121.332 120.500 -0.073 0.000 2.510 73 R HA 0.241 4.581 4.340 -0.000 0.000 0.287 73 R C -0.808 175.479 176.300 -0.021 0.000 1.084 73 R CA -0.735 55.335 56.100 -0.050 0.000 0.934 73 R CB 1.423 31.703 30.300 -0.034 0.000 1.201 73 R HN 0.148 nan 8.270 nan 0.000 0.431 74 S N 0.930 116.610 115.700 -0.033 0.000 2.537 74 S HA 0.376 4.846 4.470 -0.000 0.000 0.286 74 S C 0.320 175.085 174.600 0.275 0.000 1.299 74 S CA 0.181 58.413 58.200 0.053 0.000 1.067 74 S CB 0.908 64.049 63.200 -0.099 0.000 0.864 74 S HN 0.716 nan 8.310 nan 0.000 0.494 75 G N 1.315 110.381 108.800 0.443 0.000 2.719 75 G HA2 0.389 4.349 3.960 -0.000 0.000 0.298 75 G HA3 0.389 4.349 3.960 -0.000 0.000 0.298 75 G C -0.638 174.159 174.900 -0.172 0.000 1.433 75 G CA -0.574 44.697 45.100 0.285 0.000 1.034 75 G HN 0.837 nan 8.290 nan 0.000 0.517 76 C N 2.579 121.455 119.300 -0.706 0.000 2.590 76 C HA 0.309 4.769 4.460 -0.000 0.000 0.411 76 C C 1.740 176.526 174.990 -0.339 0.000 1.420 76 C CA 0.808 59.333 59.018 -0.823 0.000 1.643 76 C CB -0.726 26.610 27.740 -0.674 0.000 2.528 76 C HN 1.089 nan 8.230 nan 0.000 0.606 77 V N 2.391 122.136 119.914 -0.281 0.000 3.382 77 V HA 0.433 4.553 4.120 -0.000 0.000 0.296 77 V C -0.159 175.841 176.094 -0.157 0.000 1.529 77 V CA 0.446 62.662 62.300 -0.140 0.000 1.048 77 V CB -0.766 31.024 31.823 -0.055 0.000 0.878 77 V HN 0.967 nan 8.190 nan 0.000 0.442 78 H N -0.314 118.480 119.070 -0.460 0.000 3.093 78 H HA 0.554 5.109 4.556 -0.000 0.000 0.312 78 H C -1.747 173.253 175.328 -0.547 0.000 1.213 78 H CA -0.708 54.938 56.048 -0.671 0.000 1.366 78 H CB 1.279 30.153 29.762 -1.479 0.000 1.998 78 H HN 0.153 nan 8.280 nan 0.000 0.522 79 I N 3.823 123.684 120.570 -1.182 0.000 2.621 79 I HA 0.167 4.337 4.170 -0.000 0.000 0.276 79 I C 0.253 175.741 176.117 -1.049 0.000 1.118 79 I CA -0.552 60.145 61.300 -1.004 0.000 1.159 79 I CB 0.950 38.512 38.000 -0.730 0.000 1.357 79 I HN 0.471 nan 8.210 nan 0.000 0.513 80 S N 5.284 120.367 115.700 -1.029 0.000 2.546 80 S HA 0.226 4.696 4.470 -0.000 0.000 0.290 80 S C -0.036 174.345 174.600 -0.364 0.000 1.290 80 S CA 0.220 58.095 58.200 -0.541 0.000 1.069 80 S CB 0.564 63.591 63.200 -0.288 0.000 0.846 80 S HN 0.635 nan 8.310 nan 0.000 0.495 81 R N 3.935 124.278 120.500 -0.262 0.000 2.686 81 R HA 0.669 5.009 4.340 -0.000 0.000 0.283 81 R C -1.353 174.849 176.300 -0.163 0.000 0.978 81 R CA -0.659 55.318 56.100 -0.205 0.000 0.897 81 R CB 1.040 31.224 30.300 -0.193 0.000 1.192 81 R HN 0.730 nan 8.270 nan 0.000 0.457 82 I N 4.886 125.366 120.570 -0.150 0.000 2.540 82 I HA 0.187 4.357 4.170 -0.000 0.000 0.280 82 I C -0.751 175.288 176.117 -0.130 0.000 1.083 82 I CA -0.841 60.375 61.300 -0.140 0.000 1.080 82 I CB 1.863 39.780 38.000 -0.138 0.000 1.205 82 I HN 0.527 nan 8.210 nan 0.000 0.459 83 K N 5.870 126.195 120.400 -0.125 0.000 2.231 83 K HA 0.530 4.850 4.320 -0.000 0.000 0.275 83 K C -0.310 176.200 176.600 -0.150 0.000 1.105 83 K CA -0.576 55.637 56.287 -0.123 0.000 0.931 83 K CB 0.874 33.313 32.500 -0.102 0.000 1.296 83 K HN 0.248 nan 8.250 nan 0.000 0.446 84 V N 1.772 121.568 119.914 -0.196 0.000 3.287 84 V HA 0.006 4.126 4.120 -0.000 0.000 0.306 84 V C 0.353 176.244 176.094 -0.338 0.000 1.103 84 V CA -0.117 62.002 62.300 -0.302 0.000 1.159 84 V CB 0.576 32.105 31.823 -0.490 0.000 1.036 84 V HN 0.867 nan 8.190 nan 0.000 0.487 85 D N -0.808 119.345 120.400 -0.411 0.000 2.819 85 D HA 0.384 5.024 4.640 -0.000 0.000 0.232 85 D C -0.773 175.249 176.300 -0.464 0.000 1.160 85 D CA -0.414 53.400 54.000 -0.310 0.000 0.858 85 D CB 1.789 42.525 40.800 -0.106 0.000 1.610 85 D HN 0.395 nan 8.370 nan 0.000 0.481 86 Y N 0.440 120.624 120.300 -0.193 0.000 2.423 86 Y HA 0.027 4.577 4.550 -0.000 0.000 0.257 86 Y C 2.366 178.156 175.900 -0.184 0.000 1.087 86 Y CA 0.713 58.612 58.100 -0.335 0.000 1.258 86 Y CB -0.040 38.229 38.460 -0.319 0.000 1.237 86 Y HN 0.530 nan 8.280 nan 0.000 0.517 87 T N -1.135 113.435 114.554 0.026 0.000 2.622 87 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 87 T C 0.511 175.241 174.700 0.050 0.000 1.047 87 T CA 1.862 63.978 62.100 0.028 0.000 1.159 87 T CB -0.333 68.543 68.868 0.013 0.000 0.863 87 T HN 0.069 nan 8.240 nan 0.000 0.422 88 D N -0.127 120.312 120.400 0.066 0.000 2.481 88 D HA 0.369 5.009 4.640 -0.000 0.000 0.246 88 D C -1.861 174.563 176.300 0.207 0.000 1.109 88 D CA -0.703 53.362 54.000 0.109 0.000 0.845 88 D CB 0.827 41.674 40.800 0.078 0.000 1.160 88 D HN 0.520 nan 8.370 nan 0.000 0.534 89 Y N 4.369 124.697 120.300 0.047 0.000 2.360 89 Y HA 0.341 4.891 4.550 -0.000 0.000 0.337 89 Y C 1.025 176.947 175.900 0.037 0.000 1.039 89 Y CA -0.493 57.637 58.100 0.050 0.000 1.109 89 Y CB 0.819 39.330 38.460 0.085 0.000 1.201 89 Y HN 0.682 nan 8.280 nan 0.000 0.458 90 N N 1.589 120.308 118.700 0.031 0.000 1.570 90 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 90 N C 0.120 175.675 175.510 0.076 0.000 0.844 90 N CA 0.017 53.057 53.050 -0.016 0.000 1.198 90 N CB -1.459 36.999 38.487 -0.048 0.000 1.523 90 N HN 1.065 nan 8.380 nan 0.000 0.430 91 G N 1.087 109.930 108.800 0.071 0.000 2.916 91 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.533 91 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.533 91 G C -0.709 174.256 174.900 0.109 0.000 1.516 91 G CA 0.505 45.654 45.100 0.081 0.000 0.944 91 G HN 0.794 nan 8.290 nan 0.000 0.555 92 Q N 0.424 120.286 119.800 0.103 0.000 2.322 92 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 92 Q C -0.015 176.083 176.000 0.164 0.000 0.960 92 Q CA 0.145 56.031 55.803 0.139 0.000 0.934 92 Q CB 0.290 29.085 28.738 0.094 0.000 1.200 92 Q HN 0.616 nan 8.270 nan 0.000 0.435 93 D N 3.164 123.758 120.400 0.324 0.000 2.846 93 D HA -0.149 4.491 4.640 -0.000 0.000 0.231 93 D C -1.143 175.134 176.300 -0.038 0.000 1.102 93 D CA 0.679 54.775 54.000 0.161 0.000 0.744 93 D CB -0.868 39.956 40.800 0.040 0.000 1.092 93 D HN 0.376 nan 8.370 nan 0.000 0.437 94 I N -0.471 120.176 120.570 0.128 0.000 2.802 94 I HA 0.250 4.420 4.170 -0.000 0.000 0.298 94 I C 1.071 177.253 176.117 0.109 0.000 1.176 94 I CA -0.533 60.780 61.300 0.022 0.000 1.025 94 I CB 1.592 39.636 38.000 0.073 0.000 1.243 94 I HN -0.022 nan 8.210 nan 0.000 0.424 95 N N 1.657 120.340 118.700 -0.027 0.000 2.815 95 N HA -0.265 4.475 4.740 -0.000 0.000 0.247 95 N C -0.729 174.780 175.510 -0.001 0.000 1.030 95 N CA 1.228 54.273 53.050 -0.008 0.000 0.881 95 N CB -0.718 37.818 38.487 0.081 0.000 1.134 95 N HN 0.585 nan 8.380 nan 0.000 0.582 96 F N -0.593 119.302 119.950 -0.091 0.000 2.574 96 F HA 0.562 5.089 4.527 -0.000 0.000 0.313 96 F C -0.153 175.661 175.800 0.022 0.000 1.130 96 F CA -0.744 57.215 58.000 -0.068 0.000 0.936 96 F CB 1.517 40.481 39.000 -0.059 0.000 1.219 96 F HN -0.154 nan 8.300 nan 0.000 0.445 97 T N 2.248 116.737 114.554 -0.108 0.000 2.928 97 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 97 T C -1.106 173.653 174.700 0.098 0.000 1.008 97 T CA -0.637 61.394 62.100 -0.115 0.000 1.057 97 T CB 1.258 70.099 68.868 -0.045 0.000 1.018 97 T HN 0.970 nan 8.240 nan 0.000 0.493 98 K N 2.167 122.606 120.400 0.065 0.000 2.601 98 K HA 0.522 4.842 4.320 -0.000 0.000 0.249 98 K C -1.898 174.794 176.600 0.153 0.000 0.966 98 K CA -0.956 55.418 56.287 0.145 0.000 0.827 98 K CB 1.136 33.730 32.500 0.157 0.000 1.178 98 K HN 0.625 nan 8.250 nan 0.000 0.437 99 W N 3.640 124.908 121.300 -0.054 0.000 2.702 99 W HA 0.418 5.078 4.660 -0.000 0.000 0.331 99 W C -1.068 175.358 176.519 -0.155 0.000 1.049 99 W CA -0.959 56.289 57.345 -0.162 0.000 1.230 99 W CB 1.927 31.215 29.460 -0.286 0.000 1.408 99 W HN 0.551 nan 8.180 nan 0.000 0.492 100 K N 6.667 126.598 120.400 -0.783 0.000 2.281 100 K HA 0.290 4.610 4.320 -0.000 0.000 0.272 100 K C -0.213 175.454 176.600 -1.553 0.000 1.048 100 K CA -0.830 54.971 56.287 -0.811 0.000 0.898 100 K CB 0.661 32.857 32.500 -0.507 0.000 1.128 100 K HN 0.626 nan 8.250 nan 0.000 0.460 101 I N 3.446 123.271 120.570 -1.241 0.000 2.906 101 I HA -0.162 4.007 4.170 -0.000 0.000 0.302 101 I C 0.179 175.795 176.117 -0.836 0.000 1.220 101 I CA 1.911 62.528 61.300 -1.140 0.000 1.441 101 I CB 0.464 38.278 38.000 -0.310 0.000 1.336 101 I HN 0.728 nan 8.210 nan 0.000 0.565 102 T N 5.797 119.993 114.554 -0.598 0.000 3.094 102 T HA 0.226 4.576 4.350 -0.000 0.000 0.373 102 T C 0.069 174.702 174.700 -0.112 0.000 1.806 102 T CA -0.813 61.109 62.100 -0.297 0.000 1.107 102 T CB 0.125 68.798 68.868 -0.326 0.000 1.632 102 T HN 0.425 nan 8.240 nan 0.000 0.488 103 L N 2.519 123.629 121.223 -0.188 0.000 2.592 103 L HA 0.235 4.575 4.340 -0.000 0.000 0.227 103 L C 1.582 178.335 176.870 -0.196 0.000 1.127 103 L CA 0.285 54.992 54.840 -0.223 0.000 0.884 103 L CB -0.057 41.761 42.059 -0.400 0.000 1.065 103 L HN 0.691 nan 8.230 nan 0.000 0.457 104 Q N -1.117 118.570 119.800 -0.189 0.000 2.241 104 Q HA 0.098 4.438 4.340 -0.000 0.000 0.296 104 Q C 0.397 176.262 176.000 -0.225 0.000 0.889 104 Q CA -0.079 55.579 55.803 -0.241 0.000 1.089 104 Q CB 0.536 29.102 28.738 -0.286 0.000 1.195 104 Q HN 0.110 nan 8.270 nan 0.000 0.451 105 E N 1.083 121.215 120.200 -0.112 0.000 2.481 105 E HA 0.265 4.615 4.350 -0.000 0.000 0.198 105 E C -0.436 176.131 176.600 -0.055 0.000 1.027 105 E CA 0.310 56.678 56.400 -0.053 0.000 0.900 105 E CB 0.644 30.416 29.700 0.120 0.000 0.993 105 E HN 0.294 nan 8.360 nan 0.000 0.482 106 M N -0.290 119.260 119.600 -0.084 0.000 2.149 106 M HA 0.408 4.888 4.480 -0.000 0.000 0.273 106 M C 0.195 176.461 176.300 -0.057 0.000 0.972 106 M CA -0.606 54.657 55.300 -0.062 0.000 0.984 106 M CB 1.701 34.263 32.600 -0.064 0.000 1.699 106 M HN 0.076 nan 8.290 nan 0.000 0.462 107 A N 2.354 125.173 122.820 -0.002 0.000 2.934 107 A HA -0.236 4.084 4.320 -0.000 0.000 0.186 107 A C 1.289 178.933 177.584 0.101 0.000 0.968 107 A CA 2.368 54.474 52.037 0.116 0.000 1.058 107 A CB -0.695 18.459 19.000 0.257 0.000 0.780 107 A HN 0.949 nan 8.150 nan 0.000 0.567 108 Q N -1.767 118.101 119.800 0.113 0.000 2.004 108 Q HA -0.317 4.023 4.340 -0.000 0.000 0.249 108 Q C 1.450 177.506 176.000 0.094 0.000 2.705 108 Q CA 3.393 59.249 55.803 0.089 0.000 0.488 108 Q CB -1.248 27.519 28.738 0.049 0.000 0.666 108 Q HN 0.979 nan 8.270 nan 0.000 0.567 109 I N -0.877 119.735 120.570 0.070 0.000 2.494 109 I HA -0.039 4.131 4.170 -0.000 0.000 0.250 109 I C 2.406 178.566 176.117 0.071 0.000 1.112 109 I CA 1.380 62.723 61.300 0.073 0.000 1.438 109 I CB -0.319 37.696 38.000 0.025 0.000 1.111 109 I HN 0.355 nan 8.210 nan 0.000 0.431 110 R N 0.945 121.444 120.500 -0.002 0.000 2.080 110 R HA -0.279 4.061 4.340 -0.000 0.000 0.236 110 R C 2.511 178.894 176.300 0.138 0.000 1.137 110 R CA 2.017 58.087 56.100 -0.049 0.000 0.943 110 R CB -0.437 29.744 30.300 -0.199 0.000 0.846 110 R HN 0.279 nan 8.270 nan 0.000 0.431 111 R N 1.405 122.039 120.500 0.223 0.000 2.168 111 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 111 R C 2.137 178.587 176.300 0.249 0.000 1.123 111 R CA 2.632 58.913 56.100 0.302 0.000 0.928 111 R CB -0.707 29.738 30.300 0.242 0.000 0.873 111 R HN 0.221 nan 8.270 nan 0.000 0.434 112 K N -1.311 119.220 120.400 0.217 0.000 2.059 112 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 112 K C 1.915 178.615 176.600 0.168 0.000 1.050 112 K CA 2.169 58.540 56.287 0.139 0.000 0.927 112 K CB -0.360 32.150 32.500 0.017 0.000 0.714 112 K HN 0.145 nan 8.250 nan 0.000 0.447 113 F N 1.333 121.321 119.950 0.063 0.000 2.025 113 F HA -0.075 4.452 4.527 -0.000 0.000 0.291 113 F C 1.992 177.913 175.800 0.202 0.000 1.150 113 F CA 1.318 59.437 58.000 0.198 0.000 1.166 113 F CB -0.843 38.283 39.000 0.211 0.000 0.995 113 F HN 0.075 nan 8.300 nan 0.000 0.474 114 E N 0.031 120.503 120.200 0.452 0.000 2.502 114 E HA -0.301 4.049 4.350 -0.000 0.000 0.224 114 E C 1.919 178.709 176.600 0.317 0.000 1.126 114 E CA 1.015 57.688 56.400 0.456 0.000 0.883 114 E CB -0.606 29.329 29.700 0.391 0.000 0.775 114 E HN 0.226 nan 8.360 nan 0.000 0.509 115 L N -0.514 120.714 121.223 0.010 0.000 2.456 115 L HA -0.036 4.304 4.340 -0.000 0.000 0.224 115 L C 0.220 176.710 176.870 -0.634 0.000 1.148 115 L CA 1.344 55.972 54.840 -0.354 0.000 0.825 115 L CB 0.033 41.754 42.059 -0.564 0.000 0.937 115 L HN -0.051 nan 8.230 nan 0.000 0.450 116 F N -3.348 116.757 119.950 0.258 0.000 2.576 116 F HA 0.320 4.847 4.527 -0.000 0.000 0.313 116 F C 1.537 177.510 175.800 0.289 0.000 1.078 116 F CA -0.788 57.348 58.000 0.226 0.000 0.921 116 F CB 0.886 40.031 39.000 0.242 0.000 1.232 116 F HN -0.444 nan 8.300 nan 0.000 0.459 117 T N -0.487 114.260 114.554 0.322 0.000 2.732 117 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 117 T C -0.336 174.455 174.700 0.152 0.000 1.040 117 T CA 1.510 63.643 62.100 0.054 0.000 1.145 117 T CB -0.210 68.358 68.868 -0.500 0.000 0.866 117 T HN 0.319 nan 8.240 nan 0.000 0.427 118 Y N -0.763 119.845 120.300 0.514 0.000 2.524 118 Y HA 0.738 5.288 4.550 -0.000 0.000 0.344 118 Y C -0.104 176.182 175.900 0.643 0.000 1.012 118 Y CA -1.505 56.868 58.100 0.455 0.000 1.068 118 Y CB 1.407 39.969 38.460 0.171 0.000 1.249 118 Y HN -0.183 nan 8.280 nan 0.000 0.468 119 V N 1.698 122.096 119.914 0.808 0.000 3.216 119 V HA 0.736 4.856 4.120 -0.000 0.000 0.302 119 V C -1.457 175.129 176.094 0.821 0.000 1.286 119 V CA -0.912 61.881 62.300 0.821 0.000 1.048 119 V CB 3.005 35.355 31.823 0.879 0.000 1.081 119 V HN 0.834 nan 8.190 nan 0.000 0.442 120 R N 2.817 123.809 120.500 0.820 0.000 2.629 120 R HA 0.772 5.112 4.340 -0.000 0.000 0.266 120 R C -2.164 174.525 176.300 0.647 0.000 1.051 120 R CA -0.360 56.049 56.100 0.514 0.000 0.895 120 R CB 2.061 32.569 30.300 0.347 0.000 1.246 120 R HN 0.975 nan 8.270 nan 0.000 0.459 121 F N -0.871 119.304 119.950 0.375 0.000 2.919 121 F HA 0.296 4.823 4.527 -0.000 0.000 0.330 121 F C -1.940 174.092 175.800 0.388 0.000 1.136 121 F CA -1.385 56.808 58.000 0.322 0.000 0.901 121 F CB 0.632 39.827 39.000 0.324 0.000 1.321 121 F HN 0.319 nan 8.300 nan 0.000 0.449 122 D N 1.894 122.558 120.400 0.439 0.000 2.256 122 D HA 0.479 5.119 4.640 -0.000 0.000 0.250 122 D C -0.779 175.751 176.300 0.383 0.000 1.093 122 D CA -0.134 54.065 54.000 0.331 0.000 0.882 122 D CB 2.021 42.982 40.800 0.269 0.000 1.185 122 D HN 0.572 nan 8.370 nan 0.000 0.437 123 S N 0.836 116.759 115.700 0.372 0.000 2.472 123 S HA 0.384 4.854 4.470 -0.000 0.000 0.303 123 S C -0.121 174.558 174.600 0.131 0.000 1.099 123 S CA -1.036 57.383 58.200 0.363 0.000 1.077 123 S CB 1.787 65.402 63.200 0.691 0.000 1.031 123 S HN 0.500 nan 8.310 nan 0.000 0.487 124 E N 2.257 122.427 120.200 -0.049 0.000 2.165 124 E HA 0.571 4.921 4.350 -0.000 0.000 0.266 124 E C -1.223 175.275 176.600 -0.171 0.000 0.889 124 E CA -0.629 55.702 56.400 -0.113 0.000 0.756 124 E CB 0.774 30.401 29.700 -0.121 0.000 1.131 124 E HN 0.500 nan 8.360 nan 0.000 0.411 125 I N 3.676 124.040 120.570 -0.344 0.000 2.377 125 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 125 I C -0.592 175.220 176.117 -0.507 0.000 0.987 125 I CA -0.812 60.244 61.300 -0.407 0.000 1.185 125 I CB 1.970 39.649 38.000 -0.535 0.000 1.341 125 I HN 0.649 nan 8.210 nan 0.000 0.455 126 T N 6.512 120.935 114.554 -0.219 0.000 2.812 126 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 126 T C -0.500 174.170 174.700 -0.050 0.000 0.990 126 T CA -0.614 61.406 62.100 -0.133 0.000 0.960 126 T CB 1.773 70.570 68.868 -0.118 0.000 0.948 126 T HN 0.072 nan 8.240 nan 0.000 0.438 127 L N 3.647 124.842 121.223 -0.046 0.000 2.265 127 L HA 0.469 4.809 4.340 -0.000 0.000 0.289 127 L C -0.135 176.754 176.870 0.032 0.000 1.033 127 L CA -0.634 54.174 54.840 -0.054 0.000 0.814 127 L CB 1.420 43.328 42.059 -0.252 0.000 1.203 127 L HN 0.546 nan 8.230 nan 0.000 0.423 128 V N 5.619 125.570 119.914 0.062 0.000 2.204 128 V HA 0.296 4.416 4.120 -0.000 0.000 0.264 128 V C -2.119 174.068 176.094 0.156 0.000 1.106 128 V CA -1.479 60.917 62.300 0.160 0.000 0.947 128 V CB 0.510 32.351 31.823 0.030 0.000 1.164 128 V HN 0.592 nan 8.190 nan 0.000 0.461 129 P HA 0.234 nan 4.420 nan 0.000 0.271 129 P C -0.565 176.768 177.300 0.055 0.000 1.216 129 P CA -0.090 62.902 63.100 -0.179 0.000 0.771 129 P CB 0.795 31.976 31.700 -0.865 0.000 0.864 130 C N 4.802 124.143 119.300 0.068 0.000 2.346 130 C HA 0.461 4.921 4.460 -0.000 0.000 0.326 130 C C 0.591 175.621 174.990 0.067 0.000 1.224 130 C CA -0.630 58.467 59.018 0.132 0.000 1.408 130 C CB -0.268 27.558 27.740 0.143 0.000 2.089 130 C HN 0.464 nan 8.230 nan 0.000 0.456 131 I N 3.310 123.939 120.570 0.098 0.000 2.281 131 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 131 I C 0.829 176.963 176.117 0.028 0.000 1.085 131 I CA 0.279 61.608 61.300 0.049 0.000 1.257 131 I CB 0.414 38.444 38.000 0.051 0.000 1.430 131 I HN 0.768 nan 8.210 nan 0.000 0.489 132 A N 5.070 127.896 122.820 0.010 0.000 2.309 132 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 132 A C 0.634 178.216 177.584 -0.003 0.000 1.206 132 A CA -0.399 51.642 52.037 0.006 0.000 0.850 132 A CB 0.339 19.339 19.000 0.000 0.000 1.118 132 A HN 0.793 nan 8.150 nan 0.000 0.523 133 G N 1.511 110.312 108.800 0.002 0.000 2.356 133 G HA2 0.436 4.396 3.960 -0.000 0.000 0.300 133 G HA3 0.436 4.396 3.960 -0.000 0.000 0.300 133 G C 0.388 175.289 174.900 0.003 0.000 1.107 133 G CA -0.396 44.705 45.100 0.002 0.000 0.960 133 G HN 0.745 nan 8.290 nan 0.000 0.418 134 R N 1.586 122.088 120.500 0.003 0.000 2.437 134 R HA 0.276 4.616 4.340 -0.000 0.000 0.257 134 R C 1.232 177.536 176.300 0.007 0.000 0.927 134 R CA 0.360 56.460 56.100 0.001 0.000 1.078 134 R CB 0.831 31.125 30.300 -0.009 0.000 1.161 134 R HN 0.618 nan 8.270 nan 0.000 0.529 135 G N -1.514 107.294 108.800 0.013 0.000 2.735 135 G HA2 0.128 4.088 3.960 -0.000 0.000 0.301 135 G HA3 0.128 4.088 3.960 -0.000 0.000 0.301 135 G C -0.466 174.441 174.900 0.011 0.000 1.279 135 G CA -0.441 44.669 45.100 0.017 0.000 1.019 135 G HN 0.022 nan 8.290 nan 0.000 0.497 136 D N -0.693 119.712 120.400 0.009 0.000 2.319 136 D HA 0.140 4.779 4.640 -0.000 0.000 0.230 136 D C -0.440 175.865 176.300 0.008 0.000 1.094 136 D CA 0.832 54.836 54.000 0.007 0.000 0.856 136 D CB 0.497 41.299 40.800 0.004 0.000 0.915 136 D HN 0.383 nan 8.370 nan 0.000 0.517 137 D N -0.503 119.902 120.400 0.009 0.000 2.145 137 D HA -0.049 4.591 4.640 -0.000 0.000 0.157 137 D C 0.686 176.992 176.300 0.010 0.000 1.106 137 D CA -0.420 53.586 54.000 0.010 0.000 0.890 137 D CB 0.291 41.097 40.800 0.011 0.000 3.058 137 D HN -0.033 nan 8.370 nan 0.000 0.495 138 I N 1.563 122.133 120.570 -0.000 0.000 3.428 138 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 138 I C 1.321 177.444 176.117 0.010 0.000 1.287 138 I CA 0.664 61.960 61.300 -0.008 0.000 1.396 138 I CB -0.535 37.428 38.000 -0.062 0.000 1.062 138 I HN 0.572 nan 8.210 nan 0.000 0.471 139 G N 2.113 110.934 108.800 0.034 0.000 2.550 139 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.277 139 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.277 139 G C -0.224 174.769 174.900 0.156 0.000 1.190 139 G CA 0.728 45.881 45.100 0.088 0.000 0.971 139 G HN 0.839 nan 8.290 nan 0.000 0.559 140 H N 0.272 119.387 119.070 0.074 0.000 2.736 140 H HA 0.625 5.181 4.556 -0.000 0.000 0.271 140 H C 0.148 175.556 175.328 0.132 0.000 1.184 140 H CA -0.511 55.611 56.048 0.123 0.000 1.378 140 H CB 0.282 30.104 29.762 0.099 0.000 1.428 140 H HN 0.689 nan 8.280 nan 0.000 0.500 141 I N 6.564 127.099 120.570 -0.058 0.000 2.268 141 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 141 I C -0.784 175.347 176.117 0.024 0.000 1.125 141 I CA -0.427 60.877 61.300 0.006 0.000 1.236 141 I CB -0.228 37.813 38.000 0.069 0.000 1.469 141 I HN 0.312 nan 8.210 nan 0.000 0.512 142 V N 7.810 127.685 119.914 -0.065 0.000 3.139 142 V HA 0.096 4.216 4.120 -0.000 0.000 0.307 142 V C 0.269 176.412 176.094 0.082 0.000 1.095 142 V CA 0.383 62.709 62.300 0.044 0.000 1.160 142 V CB 1.472 33.326 31.823 0.051 0.000 1.003 142 V HN 0.844 nan 8.190 nan 0.000 0.489 143 M N 3.638 123.312 119.600 0.124 0.000 2.484 143 M HA 0.423 4.903 4.480 -0.000 0.000 0.289 143 M C -1.000 175.182 176.300 -0.197 0.000 1.206 143 M CA -0.139 55.154 55.300 -0.011 0.000 0.892 143 M CB 2.030 34.724 32.600 0.157 0.000 1.712 143 M HN 0.675 nan 8.290 nan 0.000 0.462 144 Q N 3.031 122.611 119.800 -0.366 0.000 2.310 144 Q HA 0.422 4.762 4.340 -0.000 0.000 0.270 144 Q C -2.211 173.711 176.000 -0.131 0.000 1.025 144 Q CA -0.473 55.073 55.803 -0.429 0.000 0.772 144 Q CB 1.298 29.628 28.738 -0.680 0.000 1.253 144 Q HN 0.831 nan 8.270 nan 0.000 0.450 145 Y N 3.934 124.255 120.300 0.036 0.000 2.402 145 Y HA 0.365 4.915 4.550 -0.000 0.000 0.332 145 Y C 0.035 176.041 175.900 0.176 0.000 0.960 145 Y CA -0.856 57.335 58.100 0.151 0.000 1.228 145 Y CB 1.387 39.953 38.460 0.175 0.000 1.120 145 Y HN 0.527 nan 8.280 nan 0.000 0.491 146 M N 4.663 124.444 119.600 0.300 0.000 2.300 146 M HA 0.406 4.886 4.480 -0.000 0.000 0.348 146 M C -1.786 174.610 176.300 0.160 0.000 1.151 146 M CA -0.885 54.523 55.300 0.179 0.000 1.046 146 M CB 1.400 34.021 32.600 0.036 0.000 1.647 146 M HN 0.737 nan 8.290 nan 0.000 0.451 147 Y N 4.994 125.300 120.300 0.011 0.000 2.342 147 Y HA 0.562 5.112 4.550 -0.000 0.000 0.338 147 Y C -1.475 174.398 175.900 -0.045 0.000 0.965 147 Y CA -0.739 57.367 58.100 0.009 0.000 1.159 147 Y CB 1.057 39.514 38.460 -0.005 0.000 1.157 147 Y HN 0.447 nan 8.280 nan 0.000 0.486 148 V N 9.122 128.701 119.914 -0.559 0.000 2.294 148 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 148 V C -2.237 173.479 176.094 -0.630 0.000 1.027 148 V CA -2.111 59.903 62.300 -0.476 0.000 0.823 148 V CB 0.354 31.982 31.823 -0.326 0.000 1.030 148 V HN 0.693 nan 8.190 nan 0.000 0.457 149 P HA 0.248 nan 4.420 nan 0.000 0.270 149 P C -2.663 174.515 177.300 -0.203 0.000 1.223 149 P CA -1.623 61.299 63.100 -0.296 0.000 0.785 149 P CB -0.306 31.377 31.700 -0.029 0.000 0.923 150 P HA 0.109 nan 4.420 nan 0.000 0.266 150 P C 0.326 177.576 177.300 -0.083 0.000 1.195 150 P CA 1.211 64.245 63.100 -0.110 0.000 0.768 150 P CB -0.097 31.554 31.700 -0.081 0.000 0.838 151 G N 1.353 110.105 108.800 -0.080 0.000 2.502 151 G HA2 0.179 4.139 3.960 -0.000 0.000 0.273 151 G HA3 0.179 4.139 3.960 -0.000 0.000 0.273 151 G C -0.208 174.652 174.900 -0.067 0.000 1.021 151 G CA -0.099 44.966 45.100 -0.059 0.000 1.333 151 G HN 0.754 nan 8.290 nan 0.000 0.508 152 A N 2.973 125.743 122.820 -0.084 0.000 2.612 152 A HA 0.948 5.268 4.320 -0.000 0.000 0.293 152 A C -2.535 174.988 177.584 -0.103 0.000 1.075 152 A CA -0.822 51.155 52.037 -0.100 0.000 0.680 152 A CB 1.826 20.740 19.000 -0.142 0.000 1.279 152 A HN 0.758 nan 8.150 nan 0.000 0.411 153 P HA 0.364 nan 4.420 nan 0.000 0.270 153 P C -1.016 176.171 177.300 -0.187 0.000 1.242 153 P CA 0.443 63.497 63.100 -0.076 0.000 0.768 153 P CB 0.142 31.823 31.700 -0.032 0.000 0.820 154 I N 6.848 127.341 120.570 -0.130 0.000 2.336 154 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 154 I C -2.033 174.004 176.117 -0.133 0.000 0.991 154 I CA -2.737 58.467 61.300 -0.161 0.000 1.227 154 I CB 0.940 38.897 38.000 -0.072 0.000 1.366 154 I HN 0.154 nan 8.210 nan 0.000 0.466 155 P HA 0.055 nan 4.420 nan 0.000 0.258 155 P C 0.464 177.660 177.300 -0.174 0.000 1.187 155 P CA 0.374 63.293 63.100 -0.301 0.000 0.767 155 P CB 0.655 32.060 31.700 -0.491 0.000 0.770 156 S N 2.303 117.977 115.700 -0.044 0.000 2.382 156 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 156 S C 0.395 175.084 174.600 0.148 0.000 1.027 156 S CA 1.388 59.641 58.200 0.088 0.000 0.991 156 S CB -0.298 62.941 63.200 0.065 0.000 0.823 156 S HN 0.560 nan 8.310 nan 0.000 0.469 157 K N -1.248 119.057 120.400 -0.158 0.000 2.610 157 K HA 0.439 4.759 4.320 -0.000 0.000 0.267 157 K C 0.012 176.405 176.600 -0.345 0.000 0.943 157 K CA -0.623 55.572 56.287 -0.154 0.000 0.862 157 K CB 0.586 33.168 32.500 0.138 0.000 1.376 157 K HN -0.111 nan 8.250 nan 0.000 0.412 158 R N 1.665 121.915 120.500 -0.416 0.000 2.362 158 R HA -0.376 3.964 4.340 -0.000 0.000 0.211 158 R C -0.283 175.637 176.300 -0.633 0.000 1.022 158 R CA 2.965 58.776 56.100 -0.481 0.000 0.630 158 R CB -0.886 29.239 30.300 -0.293 0.000 0.874 158 R HN 0.973 nan 8.270 nan 0.000 0.324 159 N N 0.487 118.997 118.700 -0.316 0.000 2.955 159 N HA 0.216 4.955 4.740 -0.000 0.000 0.242 159 N C -1.135 174.444 175.510 0.114 0.000 1.123 159 N CA -0.244 52.696 53.050 -0.183 0.000 0.949 159 N CB 1.506 39.907 38.487 -0.143 0.000 1.214 159 N HN 0.316 nan 8.380 nan 0.000 0.504 160 D N 0.138 120.799 120.400 0.435 0.000 2.101 160 D HA 0.189 4.829 4.640 -0.000 0.000 0.286 160 D C 0.533 177.095 176.300 0.437 0.000 1.145 160 D CA 1.063 55.278 54.000 0.358 0.000 0.883 160 D CB 0.096 41.064 40.800 0.280 0.000 0.935 160 D HN 0.495 nan 8.370 nan 0.000 0.313 161 F N -2.659 117.336 119.950 0.076 0.000 3.020 161 F HA 0.349 4.876 4.527 -0.000 0.000 0.392 161 F C 1.073 176.880 175.800 0.011 0.000 1.018 161 F CA -0.233 57.795 58.000 0.048 0.000 1.045 161 F CB -0.597 38.411 39.000 0.014 0.000 1.261 161 F HN -0.020 nan 8.300 nan 0.000 0.549 162 S N -1.035 114.292 115.700 -0.622 0.000 2.607 162 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 162 S C 0.458 174.754 174.600 -0.507 0.000 0.969 162 S CA 0.332 58.062 58.200 -0.784 0.000 0.927 162 S CB -0.901 61.822 63.200 -0.795 0.000 0.772 162 S HN 0.526 nan 8.310 nan 0.000 0.533 163 W N 2.174 123.373 121.300 -0.169 0.000 3.305 163 W HA 0.404 5.064 4.660 -0.000 0.000 0.392 163 W C 1.665 178.176 176.519 -0.014 0.000 1.121 163 W CA -0.684 56.617 57.345 -0.072 0.000 1.909 163 W CB -0.294 29.122 29.460 -0.074 0.000 1.065 163 W HN 0.344 nan 8.180 nan 0.000 0.714 164 Q N -0.472 119.364 119.800 0.059 0.000 2.339 164 Q HA 0.017 4.357 4.340 -0.000 0.000 0.205 164 Q C 1.308 177.328 176.000 0.034 0.000 0.925 164 Q CA 0.659 56.500 55.803 0.062 0.000 0.898 164 Q CB 0.045 28.802 28.738 0.031 0.000 1.013 164 Q HN -0.038 nan 8.270 nan 0.000 0.504 165 S N 0.621 116.303 115.700 -0.029 0.000 3.549 165 S HA -0.211 4.259 4.470 -0.000 0.000 0.366 165 S C 1.111 175.696 174.600 -0.025 0.000 1.012 165 S CA 0.242 58.423 58.200 -0.032 0.000 1.141 165 S CB -1.456 61.776 63.200 0.053 0.000 0.910 165 S HN 0.792 nan 8.310 nan 0.000 0.471 166 G N 0.379 109.153 108.800 -0.043 0.000 2.499 166 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.221 166 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.221 166 G C 0.790 175.677 174.900 -0.023 0.000 1.109 166 G CA 1.513 46.598 45.100 -0.025 0.000 0.749 166 G HN 0.767 nan 8.290 nan 0.000 0.568 167 T N -1.581 112.952 114.554 -0.035 0.000 3.855 167 T HA 0.321 4.671 4.350 -0.000 0.000 0.313 167 T C -0.405 174.284 174.700 -0.018 0.000 0.938 167 T CA -0.544 61.543 62.100 -0.022 0.000 1.011 167 T CB -0.464 68.391 68.868 -0.021 0.000 1.188 167 T HN 0.228 nan 8.240 nan 0.000 0.477 168 N N 0.540 119.230 118.700 -0.016 0.000 2.509 168 N HA 0.630 5.370 4.740 -0.000 0.000 0.280 168 N C -1.370 174.157 175.510 0.028 0.000 1.306 168 N CA -0.875 52.176 53.050 0.001 0.000 0.782 168 N CB 1.708 40.167 38.487 -0.047 0.000 1.493 168 N HN 0.185 nan 8.380 nan 0.000 0.498 169 M N 1.394 121.030 119.600 0.059 0.000 2.268 169 M HA 0.495 4.975 4.480 -0.000 0.000 0.344 169 M C -1.432 174.923 176.300 0.091 0.000 1.106 169 M CA -0.247 55.076 55.300 0.039 0.000 1.010 169 M CB 0.714 33.286 32.600 -0.047 0.000 1.649 169 M HN 0.533 nan 8.290 nan 0.000 0.443 170 S N 6.634 122.423 115.700 0.149 0.000 2.672 170 S HA 0.547 5.017 4.470 -0.000 0.000 0.291 170 S C -0.619 174.232 174.600 0.419 0.000 1.145 170 S CA -0.794 57.602 58.200 0.328 0.000 1.013 170 S CB 1.687 65.162 63.200 0.459 0.000 1.017 170 S HN 0.828 nan 8.310 nan 0.000 0.487 171 I N 2.752 123.562 120.570 0.401 0.000 2.437 171 I HA 0.659 4.829 4.170 -0.000 0.000 0.298 171 I C -1.707 174.795 176.117 0.640 0.000 0.984 171 I CA -0.844 60.708 61.300 0.420 0.000 1.214 171 I CB 0.637 38.757 38.000 0.201 0.000 1.365 171 I HN 0.449 nan 8.210 nan 0.000 0.469 172 F N 6.587 126.686 119.950 0.248 0.000 2.482 172 F HA 0.435 4.962 4.527 -0.000 0.000 0.331 172 F C -0.807 175.217 175.800 0.373 0.000 1.115 172 F CA -0.700 57.480 58.000 0.300 0.000 0.955 172 F CB 1.502 40.628 39.000 0.209 0.000 1.136 172 F HN 0.539 nan 8.300 nan 0.000 0.452 173 W N 6.392 127.844 121.300 0.254 0.000 2.957 173 W HA 0.554 5.214 4.660 -0.000 0.000 0.336 173 W C -1.777 174.822 176.519 0.134 0.000 1.087 173 W CA -0.912 56.540 57.345 0.178 0.000 1.235 173 W CB 1.378 30.927 29.460 0.148 0.000 1.399 173 W HN 0.589 nan 8.180 nan 0.000 0.480 174 Q N 4.546 124.378 119.800 0.054 0.000 2.331 174 Q HA 0.238 4.578 4.340 -0.000 0.000 0.267 174 Q C -0.597 175.038 176.000 -0.608 0.000 1.006 174 Q CA -0.927 54.819 55.803 -0.094 0.000 0.818 174 Q CB 1.468 30.215 28.738 0.014 0.000 1.276 174 Q HN 0.638 nan 8.270 nan 0.000 0.450 175 H N 2.706 121.437 119.070 -0.566 0.000 3.221 175 H HA 0.090 4.646 4.556 -0.000 0.000 0.272 175 H C 0.926 176.003 175.328 -0.418 0.000 0.865 175 H CA 2.592 58.316 56.048 -0.541 0.000 1.419 175 H CB -0.129 29.591 29.762 -0.070 0.000 1.377 175 H HN 0.993 nan 8.280 nan 0.000 0.535 176 G N 3.804 112.089 108.800 -0.859 0.000 3.141 176 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.205 176 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.205 176 G C -0.383 174.195 174.900 -0.537 0.000 1.924 176 G CA -0.165 44.563 45.100 -0.620 0.000 1.573 176 G HN 0.783 nan 8.290 nan 0.000 0.591 177 Q N 2.988 122.489 119.800 -0.498 0.000 2.368 177 Q HA 0.247 4.587 4.340 -0.000 0.000 0.331 177 Q C -1.867 173.791 176.000 -0.571 0.000 1.086 177 Q CA -0.290 55.265 55.803 -0.413 0.000 1.031 177 Q CB -0.093 28.462 28.738 -0.305 0.000 1.125 177 Q HN 0.435 nan 8.270 nan 0.000 0.389 178 P HA -0.056 nan 4.420 nan 0.000 0.272 178 P C -0.399 176.847 177.300 -0.089 0.000 1.243 178 P CA -0.129 62.772 63.100 -0.332 0.000 0.803 178 P CB 0.265 31.876 31.700 -0.149 0.000 0.974 179 F N 0.542 120.607 119.950 0.190 0.000 2.623 179 F HA 0.073 4.600 4.527 -0.000 0.000 0.383 179 F C -1.184 174.761 175.800 0.241 0.000 1.077 179 F CA -0.929 57.251 58.000 0.301 0.000 1.268 179 F CB -1.296 37.801 39.000 0.162 0.000 1.053 179 F HN 0.202 nan 8.300 nan 0.000 0.571 180 P HA 0.304 nan 4.420 nan 0.000 0.279 180 P C -0.874 176.547 177.300 0.202 0.000 1.239 180 P CA -0.611 62.677 63.100 0.313 0.000 0.789 180 P CB 1.541 33.410 31.700 0.281 0.000 0.933 181 R N 3.067 123.677 120.500 0.184 0.000 2.584 181 R HA 0.621 4.961 4.340 -0.000 0.000 0.276 181 R C -1.620 174.763 176.300 0.138 0.000 1.046 181 R CA -0.646 55.477 56.100 0.038 0.000 0.906 181 R CB 1.204 31.520 30.300 0.027 0.000 1.215 181 R HN 0.526 nan 8.270 nan 0.000 0.449 182 F N -0.456 119.532 119.950 0.064 0.000 2.665 182 F HA 0.561 5.088 4.527 -0.000 0.000 0.308 182 F C -1.500 174.334 175.800 0.057 0.000 1.112 182 F CA -0.852 57.184 58.000 0.060 0.000 0.972 182 F CB 1.496 40.533 39.000 0.061 0.000 1.295 182 F HN 0.222 nan 8.300 nan 0.000 0.440 183 S N 2.627 118.477 115.700 0.249 0.000 2.654 183 S HA 0.832 5.302 4.470 -0.000 0.000 0.283 183 S C -0.630 174.133 174.600 0.272 0.000 1.180 183 S CA -0.667 57.640 58.200 0.179 0.000 1.021 183 S CB 1.300 64.581 63.200 0.134 0.000 1.018 183 S HN 0.583 nan 8.310 nan 0.000 0.532 184 I N 2.837 123.536 120.570 0.214 0.000 2.607 184 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 184 I C -2.421 173.800 176.117 0.174 0.000 1.129 184 I CA -2.472 58.935 61.300 0.177 0.000 1.042 184 I CB 2.608 40.706 38.000 0.163 0.000 1.242 184 I HN 0.388 nan 8.210 nan 0.000 0.421 185 P HA -0.014 nan 4.420 nan 0.000 0.271 185 P C -0.585 176.844 177.300 0.214 0.000 1.244 185 P CA -0.077 63.128 63.100 0.176 0.000 0.793 185 P CB 0.473 32.255 31.700 0.137 0.000 0.984 186 F N 1.535 121.497 119.950 0.021 0.000 2.506 186 F HA 0.188 4.715 4.527 -0.000 0.000 0.371 186 F C -0.010 175.777 175.800 -0.021 0.000 1.078 186 F CA -0.371 57.579 58.000 -0.083 0.000 1.195 186 F CB -0.124 38.729 39.000 -0.245 0.000 1.099 186 F HN 0.026 nan 8.300 nan 0.000 0.548 187 L N 7.057 128.150 121.223 -0.217 0.000 2.512 187 L HA 0.312 4.652 4.340 -0.000 0.000 0.247 187 L C -0.031 176.676 176.870 -0.271 0.000 1.204 187 L CA -0.183 54.590 54.840 -0.111 0.000 1.153 187 L CB -0.310 41.762 42.059 0.021 0.000 1.415 187 L HN 0.658 nan 8.230 nan 0.000 0.406 188 S N 0.437 115.894 115.700 -0.406 0.000 2.546 188 S HA 0.490 4.960 4.470 -0.000 0.000 0.274 188 S C 0.888 175.491 174.600 0.005 0.000 1.121 188 S CA -0.841 57.225 58.200 -0.223 0.000 0.887 188 S CB 1.443 64.415 63.200 -0.380 0.000 1.094 188 S HN 0.468 nan 8.310 nan 0.000 0.474 189 I N 1.428 122.014 120.570 0.026 0.000 2.830 189 I HA 0.352 4.522 4.170 -0.000 0.000 0.263 189 I C 0.908 177.055 176.117 0.050 0.000 1.230 189 I CA 0.257 61.585 61.300 0.046 0.000 1.480 189 I CB -0.560 37.460 38.000 0.034 0.000 1.095 189 I HN 0.509 nan 8.210 nan 0.000 0.455 190 A N 0.723 123.573 122.820 0.049 0.000 2.293 190 A HA 0.478 4.798 4.320 -0.000 0.000 0.302 190 A C 1.293 178.895 177.584 0.030 0.000 1.119 190 A CA -0.292 51.745 52.037 -0.001 0.000 0.823 190 A CB 0.923 19.898 19.000 -0.041 0.000 1.097 190 A HN 0.193 nan 8.150 nan 0.000 0.491 191 S N -0.087 115.544 115.700 -0.115 0.000 2.469 191 S HA 0.204 4.674 4.470 -0.000 0.000 0.238 191 S C 0.813 175.279 174.600 -0.224 0.000 0.998 191 S CA 1.284 59.368 58.200 -0.192 0.000 0.957 191 S CB -0.318 62.703 63.200 -0.299 0.000 0.764 191 S HN 1.218 nan 8.310 nan 0.000 0.514 192 A N -0.122 122.630 122.820 -0.114 0.000 2.587 192 A HA 0.695 5.015 4.320 -0.000 0.000 0.293 192 A C -1.757 175.857 177.584 0.051 0.000 1.087 192 A CA -0.726 51.304 52.037 -0.013 0.000 0.692 192 A CB 0.634 19.356 19.000 -0.463 0.000 1.291 192 A HN 0.137 nan 8.150 nan 0.000 0.407 193 Y N 0.210 120.624 120.300 0.189 0.000 2.359 193 Y HA 0.318 4.868 4.550 -0.000 0.000 0.334 193 Y C -0.256 175.765 175.900 0.202 0.000 1.058 193 Y CA -0.188 57.957 58.100 0.074 0.000 1.244 193 Y CB 0.175 38.663 38.460 0.048 0.000 1.187 193 Y HN 0.517 nan 8.280 nan 0.000 0.510 194 Y N 3.940 124.427 120.300 0.312 0.000 2.585 194 Y HA -0.001 4.549 4.550 -0.000 0.000 0.354 194 Y C 1.307 177.355 175.900 0.248 0.000 1.024 194 Y CA -0.372 57.902 58.100 0.290 0.000 1.321 194 Y CB 0.649 39.170 38.460 0.101 0.000 1.151 194 Y HN 0.657 nan 8.280 nan 0.000 0.525 195 M N 3.065 122.976 119.600 0.519 0.000 2.394 195 M HA 0.050 4.529 4.480 -0.000 0.000 0.264 195 M C -0.938 175.377 176.300 0.024 0.000 1.073 195 M CA 1.095 56.600 55.300 0.342 0.000 1.111 195 M CB -0.329 32.610 32.600 0.564 0.000 1.401 195 M HN 0.411 nan 8.290 nan 0.000 0.448 196 F N -2.432 117.684 119.950 0.277 0.000 2.754 196 F HA 0.499 5.026 4.527 -0.000 0.000 0.320 196 F C -0.868 175.082 175.800 0.250 0.000 1.156 196 F CA -1.584 56.538 58.000 0.204 0.000 0.950 196 F CB 1.124 40.215 39.000 0.153 0.000 1.388 196 F HN -0.162 nan 8.300 nan 0.000 0.485 197 Y N -0.269 120.174 120.300 0.239 0.000 2.573 197 Y HA 0.276 4.826 4.550 -0.000 0.000 0.328 197 Y C -1.674 174.326 175.900 0.167 0.000 1.170 197 Y CA -0.907 57.210 58.100 0.028 0.000 1.078 197 Y CB 2.047 40.380 38.460 -0.212 0.000 1.341 197 Y HN 0.649 nan 8.280 nan 0.000 0.459 198 D N 2.775 123.474 120.400 0.499 0.000 2.945 198 D HA 0.366 5.006 4.640 -0.000 0.000 0.366 198 D C -0.347 176.011 176.300 0.097 0.000 1.352 198 D CA 0.226 54.433 54.000 0.344 0.000 0.810 198 D CB 0.447 41.430 40.800 0.305 0.000 1.170 198 D HN 0.738 nan 8.370 nan 0.000 0.461 199 G N -0.604 107.937 108.800 -0.432 0.000 2.714 199 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 199 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 199 G C -1.351 173.325 174.900 -0.372 0.000 1.308 199 G CA -0.553 44.226 45.100 -0.534 0.000 0.964 199 G HN 0.139 nan 8.290 nan 0.000 0.484 200 Y N -1.493 118.600 120.300 -0.345 0.000 2.634 200 Y HA 0.322 4.872 4.550 -0.000 0.000 0.340 200 Y C 0.880 176.713 175.900 -0.111 0.000 1.058 200 Y CA -0.715 57.284 58.100 -0.169 0.000 1.081 200 Y CB 2.237 40.619 38.460 -0.130 0.000 1.295 200 Y HN 0.550 nan 8.280 nan 0.000 0.487 201 D N -0.009 120.450 120.400 0.098 0.000 2.117 201 D HA 0.173 4.813 4.640 -0.000 0.000 0.198 201 D C 0.603 176.941 176.300 0.062 0.000 0.982 201 D CA 2.008 56.043 54.000 0.058 0.000 0.828 201 D CB 0.197 41.021 40.800 0.040 0.000 0.967 201 D HN 0.703 nan 8.370 nan 0.000 0.464 202 G N -1.229 107.615 108.800 0.075 0.000 2.427 202 G HA2 0.108 4.068 3.960 -0.000 0.000 0.306 202 G HA3 0.108 4.068 3.960 -0.000 0.000 0.306 202 G C -0.920 173.977 174.900 -0.006 0.000 1.280 202 G CA -0.533 44.585 45.100 0.030 0.000 0.837 202 G HN -0.134 nan 8.290 nan 0.000 0.482 203 D N -0.280 120.098 120.400 -0.036 0.000 2.348 203 D HA 0.011 4.651 4.640 -0.000 0.000 0.216 203 D C 0.994 177.266 176.300 -0.046 0.000 0.970 203 D CA 0.256 54.217 54.000 -0.066 0.000 0.889 203 D CB 0.070 40.837 40.800 -0.054 0.000 0.912 203 D HN 0.348 nan 8.370 nan 0.000 0.524 204 N N 0.413 119.104 118.700 -0.015 0.000 2.440 204 N HA -0.053 4.687 4.740 -0.000 0.000 0.265 204 N C 0.463 175.979 175.510 0.010 0.000 1.239 204 N CA 0.088 53.138 53.050 -0.000 0.000 0.909 204 N CB 0.542 39.036 38.487 0.011 0.000 1.066 204 N HN -0.169 nan 8.380 nan 0.000 0.474 205 T N 1.873 116.426 114.554 -0.002 0.000 3.584 205 T HA 0.035 4.384 4.350 -0.000 0.000 0.252 205 T C 0.037 174.755 174.700 0.029 0.000 1.103 205 T CA 0.433 62.536 62.100 0.004 0.000 0.977 205 T CB -0.243 68.618 68.868 -0.011 0.000 1.044 205 T HN 0.501 nan 8.240 nan 0.000 0.589 206 S N -0.538 115.186 115.700 0.040 0.000 3.067 206 S HA 0.248 4.718 4.470 -0.000 0.000 0.253 206 S C 0.246 174.879 174.600 0.055 0.000 0.942 206 S CA -0.573 57.653 58.200 0.042 0.000 1.197 206 S CB 0.761 63.975 63.200 0.023 0.000 1.143 206 S HN 0.251 nan 8.310 nan 0.000 0.638 207 S N 2.383 118.136 115.700 0.089 0.000 2.632 207 S HA 0.374 4.844 4.470 -0.000 0.000 0.267 207 S C 0.272 174.941 174.600 0.116 0.000 1.276 207 S CA -0.451 57.811 58.200 0.103 0.000 0.998 207 S CB 0.589 63.862 63.200 0.123 0.000 0.953 207 S HN 0.299 nan 8.310 nan 0.000 0.547 208 K N 1.312 121.741 120.400 0.049 0.000 2.185 208 K HA 0.251 4.570 4.320 -0.000 0.000 0.271 208 K C -1.163 175.351 176.600 -0.143 0.000 1.013 208 K CA -0.281 55.986 56.287 -0.034 0.000 0.943 208 K CB 0.569 33.036 32.500 -0.055 0.000 0.998 208 K HN 0.597 nan 8.250 nan 0.000 0.468 209 Y N 0.228 120.247 120.300 -0.468 0.000 2.317 209 Y HA 0.477 5.026 4.550 -0.000 0.000 0.325 209 Y C -0.526 175.058 175.900 -0.526 0.000 1.066 209 Y CA -0.397 57.179 58.100 -0.872 0.000 1.203 209 Y CB 1.156 38.635 38.460 -1.635 0.000 1.127 209 Y HN 0.838 nan 8.280 nan 0.000 0.451 210 G N 1.555 110.036 108.800 -0.532 0.000 2.344 210 G HA2 0.173 4.133 3.960 -0.000 0.000 0.282 210 G HA3 0.173 4.133 3.960 -0.000 0.000 0.282 210 G C -1.176 173.593 174.900 -0.218 0.000 1.281 210 G CA -0.393 44.421 45.100 -0.477 0.000 0.877 210 G HN 0.534 nan 8.290 nan 0.000 0.494 211 S N 0.219 115.797 115.700 -0.203 0.000 3.544 211 S HA 0.352 4.822 4.470 -0.000 0.000 0.227 211 S C 0.775 175.089 174.600 -0.478 0.000 1.387 211 S CA 0.557 58.634 58.200 -0.205 0.000 1.182 211 S CB 0.458 63.503 63.200 -0.259 0.000 1.243 211 S HN 1.547 nan 8.310 nan 0.000 0.467 212 V N -0.316 119.413 119.914 -0.308 0.000 3.119 212 V HA -0.022 4.098 4.120 -0.000 0.000 0.245 212 V C 1.418 177.418 176.094 -0.157 0.000 1.598 212 V CA 0.334 62.407 62.300 -0.378 0.000 1.116 212 V CB -0.155 31.493 31.823 -0.292 0.000 0.981 212 V HN 0.342 nan 8.190 nan 0.000 0.430 213 V N 2.288 122.142 119.914 -0.100 0.000 2.380 213 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 213 V C 2.671 178.799 176.094 0.056 0.000 1.063 213 V CA 3.160 65.446 62.300 -0.024 0.000 1.055 213 V CB -1.794 29.996 31.823 -0.055 0.000 0.657 213 V HN 0.812 nan 8.190 nan 0.000 0.455 214 T N -0.716 113.897 114.554 0.099 0.000 2.837 214 T HA -0.007 4.343 4.350 -0.000 0.000 0.248 214 T C 0.812 175.520 174.700 0.013 0.000 1.033 214 T CA 0.604 62.752 62.100 0.080 0.000 1.150 214 T CB -0.538 68.350 68.868 0.034 0.000 0.865 214 T HN 0.656 nan 8.240 nan 0.000 0.425 215 N N 2.242 120.904 118.700 -0.063 0.000 2.589 215 N HA 0.389 5.129 4.740 -0.000 0.000 0.232 215 N C -1.749 173.679 175.510 -0.137 0.000 1.015 215 N CA -0.410 52.581 53.050 -0.097 0.000 0.931 215 N CB 1.300 39.714 38.487 -0.122 0.000 1.150 215 N HN 0.294 nan 8.380 nan 0.000 0.512 216 D N 2.834 123.176 120.400 -0.096 0.000 2.438 216 D HA 0.231 4.871 4.640 -0.000 0.000 0.257 216 D C -0.135 176.105 176.300 -0.100 0.000 1.148 216 D CA -0.521 53.416 54.000 -0.105 0.000 0.902 216 D CB 1.028 41.776 40.800 -0.087 0.000 1.062 216 D HN 0.274 nan 8.370 nan 0.000 0.518 217 M N 2.316 121.841 119.600 -0.125 0.000 2.530 217 M HA 0.371 4.851 4.480 -0.000 0.000 0.231 217 M C 0.781 177.019 176.300 -0.103 0.000 1.180 217 M CA 0.284 55.533 55.300 -0.085 0.000 0.985 217 M CB 0.242 32.792 32.600 -0.083 0.000 1.623 217 M HN 0.584 nan 8.290 nan 0.000 0.475 218 G N -0.488 108.206 108.800 -0.176 0.000 2.610 218 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.304 218 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.304 218 G C -0.429 174.285 174.900 -0.310 0.000 1.309 218 G CA -0.426 44.504 45.100 -0.283 0.000 0.906 218 G HN 0.462 nan 8.290 nan 0.000 0.521 219 T N -2.112 112.216 114.554 -0.376 0.000 2.864 219 T HA 0.708 5.058 4.350 -0.000 0.000 0.299 219 T C -1.078 173.523 174.700 -0.165 0.000 1.166 219 T CA 0.149 62.105 62.100 -0.239 0.000 1.007 219 T CB 1.839 70.596 68.868 -0.185 0.000 1.219 219 T HN 1.766 nan 8.240 nan 0.000 0.506 220 I N 2.049 122.664 120.570 0.075 0.000 2.418 220 I HA 0.605 4.775 4.170 -0.000 0.000 0.287 220 I C -1.057 175.188 176.117 0.214 0.000 1.008 220 I CA -0.498 60.930 61.300 0.214 0.000 1.104 220 I CB 0.695 38.951 38.000 0.426 0.000 1.264 220 I HN 0.844 nan 8.210 nan 0.000 0.438 221 C N 5.216 124.613 119.300 0.162 0.000 2.281 221 C HA 0.555 5.015 4.460 -0.000 0.000 0.325 221 C C 0.473 175.665 174.990 0.335 0.000 1.282 221 C CA -0.474 58.689 59.018 0.242 0.000 1.640 221 C CB 0.404 28.178 27.740 0.057 0.000 2.288 221 C HN 0.759 nan 8.230 nan 0.000 0.507 222 S N 2.699 118.552 115.700 0.255 0.000 2.541 222 S HA 0.756 5.226 4.470 -0.000 0.000 0.283 222 S C -0.341 174.259 174.600 -0.000 0.000 1.196 222 S CA -0.477 57.696 58.200 -0.045 0.000 1.062 222 S CB 0.480 63.520 63.200 -0.268 0.000 1.009 222 S HN 0.870 nan 8.310 nan 0.000 0.502 223 R N 3.538 123.880 120.500 -0.263 0.000 2.774 223 R HA 0.598 4.938 4.340 -0.000 0.000 0.272 223 R C -1.584 174.495 176.300 -0.368 0.000 1.000 223 R CA -0.767 55.060 56.100 -0.454 0.000 0.906 223 R CB 1.168 30.817 30.300 -1.086 0.000 1.227 223 R HN 0.672 nan 8.270 nan 0.000 0.468 224 I N 5.903 126.297 120.570 -0.292 0.000 2.555 224 I HA 0.162 4.332 4.170 -0.000 0.000 0.275 224 I C 0.354 176.386 176.117 -0.141 0.000 1.082 224 I CA -0.665 60.536 61.300 -0.164 0.000 1.167 224 I CB 1.308 39.262 38.000 -0.078 0.000 1.312 224 I HN 0.681 nan 8.210 nan 0.000 0.493 225 V N 4.638 124.448 119.914 -0.174 0.000 2.250 225 V HA -0.359 3.761 4.120 -0.000 0.000 0.253 225 V C 2.508 178.591 176.094 -0.018 0.000 1.065 225 V CA 2.911 65.135 62.300 -0.126 0.000 1.039 225 V CB -1.805 29.965 31.823 -0.088 0.000 0.647 225 V HN 0.893 nan 8.190 nan 0.000 0.446 226 T N -2.997 111.585 114.554 0.047 0.000 2.948 226 T HA -0.294 4.056 4.350 -0.000 0.000 0.260 226 T C 0.774 175.557 174.700 0.139 0.000 1.094 226 T CA 1.709 63.873 62.100 0.106 0.000 1.148 226 T CB -0.364 68.573 68.868 0.114 0.000 0.793 226 T HN 0.680 nan 8.240 nan 0.000 0.548 227 E N -0.430 119.882 120.200 0.187 0.000 6.246 227 E HA -0.098 4.251 4.350 -0.000 0.000 0.348 227 E C -0.492 176.410 176.600 0.503 0.000 1.404 227 E CA 0.368 56.950 56.400 0.303 0.000 2.515 227 E CB -0.729 29.066 29.700 0.158 0.000 1.647 227 E HN 0.484 nan 8.360 nan 0.000 0.458 228 K N 1.332 121.910 120.400 0.296 0.000 2.322 228 K HA 0.172 4.492 4.320 -0.000 0.000 0.283 228 K C -0.282 176.008 176.600 -0.516 0.000 1.042 228 K CA 0.085 56.219 56.287 -0.255 0.000 0.958 228 K CB 0.523 32.890 32.500 -0.223 0.000 0.984 228 K HN 0.216 nan 8.250 nan 0.000 0.473 229 Q N 1.878 120.900 119.800 -1.296 0.000 2.486 229 Q HA 0.165 4.505 4.340 -0.000 0.000 0.274 229 Q C 0.504 175.964 176.000 -0.899 0.000 1.076 229 Q CA -0.609 54.713 55.803 -0.801 0.000 0.872 229 Q CB 1.895 30.405 28.738 -0.380 0.000 1.383 229 Q HN 0.518 nan 8.270 nan 0.000 0.478 230 K N 0.124 120.282 120.400 -0.403 0.000 2.056 230 K HA 0.106 4.426 4.320 -0.000 0.000 0.205 230 K C 0.255 176.791 176.600 -0.106 0.000 1.035 230 K CA 0.423 56.569 56.287 -0.236 0.000 0.955 230 K CB 0.285 32.712 32.500 -0.121 0.000 0.769 230 K HN 0.286 nan 8.250 nan 0.000 0.447 231 L N 2.723 123.922 121.223 -0.040 0.000 2.319 231 L HA 0.222 4.562 4.340 -0.000 0.000 0.280 231 L C 0.471 177.419 176.870 0.130 0.000 1.099 231 L CA 0.343 55.203 54.840 0.034 0.000 0.828 231 L CB 0.926 42.993 42.059 0.014 0.000 1.150 231 L HN 0.266 nan 8.230 nan 0.000 0.442 232 S N 2.148 117.942 115.700 0.156 0.000 2.598 232 S HA 0.530 5.000 4.470 -0.000 0.000 0.256 232 S C -0.027 174.615 174.600 0.070 0.000 1.350 232 S CA -0.337 57.953 58.200 0.150 0.000 0.984 232 S CB 0.962 64.178 63.200 0.027 0.000 0.930 232 S HN 0.515 nan 8.310 nan 0.000 0.577 233 V N -1.255 118.658 119.914 -0.000 0.000 3.282 233 V HA 0.857 4.977 4.120 -0.000 0.000 0.295 233 V C -1.062 174.985 176.094 -0.078 0.000 1.451 233 V CA -0.929 61.356 62.300 -0.024 0.000 1.062 233 V CB 1.501 33.322 31.823 -0.003 0.000 1.128 233 V HN 0.699 nan 8.190 nan 0.000 0.456 234 V N 1.940 121.819 119.914 -0.059 0.000 2.668 234 V HA 0.786 4.906 4.120 -0.000 0.000 0.304 234 V C -1.385 174.669 176.094 -0.065 0.000 1.071 234 V CA -0.298 61.956 62.300 -0.076 0.000 0.894 234 V CB 1.564 33.344 31.823 -0.072 0.000 1.008 234 V HN 0.885 nan 8.190 nan 0.000 0.425 235 I N 5.140 125.657 120.570 -0.088 0.000 2.441 235 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 235 I C 0.131 176.174 176.117 -0.125 0.000 0.994 235 I CA -0.300 60.944 61.300 -0.093 0.000 1.144 235 I CB 2.128 40.063 38.000 -0.107 0.000 1.314 235 I HN 0.687 nan 8.210 nan 0.000 0.445 236 T N 3.041 117.526 114.554 -0.115 0.000 2.963 236 T HA 0.333 4.683 4.350 -0.000 0.000 0.328 236 T C -0.683 173.934 174.700 -0.138 0.000 1.048 236 T CA -0.489 61.512 62.100 -0.165 0.000 1.033 236 T CB 0.389 69.170 68.868 -0.146 0.000 1.010 236 T HN 0.711 nan 8.240 nan 0.000 0.469 237 T N 4.928 119.373 114.554 -0.181 0.000 2.781 237 T HA 0.339 4.689 4.350 -0.000 0.000 0.305 237 T C -0.211 174.391 174.700 -0.165 0.000 1.001 237 T CA -0.550 61.496 62.100 -0.090 0.000 0.950 237 T CB -0.043 68.848 68.868 0.038 0.000 0.955 237 T HN 0.687 nan 8.240 nan 0.000 0.471 238 H N 4.668 123.661 119.070 -0.129 0.000 2.683 238 H HA 0.273 4.829 4.556 -0.000 0.000 0.339 238 H C 0.089 175.324 175.328 -0.155 0.000 1.081 238 H CA 0.179 56.116 56.048 -0.185 0.000 1.432 238 H CB 0.865 30.565 29.762 -0.103 0.000 1.462 238 H HN 0.579 nan 8.280 nan 0.000 0.557 239 I N 5.085 125.568 120.570 -0.146 0.000 2.371 239 I HA 0.082 4.251 4.170 -0.000 0.000 0.282 239 I C -0.498 175.523 176.117 -0.161 0.000 1.031 239 I CA -0.315 60.919 61.300 -0.110 0.000 1.180 239 I CB 0.309 38.224 38.000 -0.141 0.000 1.336 239 I HN 0.413 nan 8.210 nan 0.000 0.467 240 Y N 5.095 125.368 120.300 -0.045 0.000 2.335 240 Y HA 0.397 4.947 4.550 -0.000 0.000 0.323 240 Y C 0.372 176.288 175.900 0.026 0.000 1.224 240 Y CA -0.014 58.065 58.100 -0.034 0.000 1.241 240 Y CB 1.002 39.405 38.460 -0.094 0.000 1.235 240 Y HN 0.435 nan 8.280 nan 0.000 0.492 241 H N 3.049 122.201 119.070 0.136 0.000 2.954 241 H HA 0.387 4.943 4.556 -0.000 0.000 0.361 241 H C -1.801 173.575 175.328 0.081 0.000 1.122 241 H CA -0.895 55.197 56.048 0.074 0.000 1.217 241 H CB 1.921 31.721 29.762 0.062 0.000 1.776 241 H HN 0.723 nan 8.280 nan 0.000 0.533 242 K N 3.111 123.169 120.400 -0.570 0.000 2.427 242 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 242 K C -1.491 174.763 176.600 -0.578 0.000 0.931 242 K CA -0.764 55.258 56.287 -0.442 0.000 0.793 242 K CB 1.811 34.178 32.500 -0.222 0.000 1.211 242 K HN 0.592 nan 8.250 nan 0.000 0.426 243 A N 4.542 127.168 122.820 -0.323 0.000 2.253 243 A HA 0.363 4.683 4.320 -0.000 0.000 0.316 243 A C -1.054 176.446 177.584 -0.141 0.000 1.327 243 A CA -0.655 51.271 52.037 -0.185 0.000 0.917 243 A CB 0.062 18.841 19.000 -0.369 0.000 1.162 243 A HN 0.723 nan 8.150 nan 0.000 0.535 244 K N 1.960 122.285 120.400 -0.124 0.000 2.376 244 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 244 K C -0.809 175.560 176.600 -0.385 0.000 0.939 244 K CA -0.806 55.290 56.287 -0.318 0.000 0.809 244 K CB 0.739 32.941 32.500 -0.497 0.000 1.121 244 K HN 0.811 nan 8.250 nan 0.000 0.425 245 H N -1.097 118.021 119.070 0.079 0.000 3.004 245 H HA -0.180 4.376 4.556 -0.000 0.000 0.311 245 H C -0.589 174.803 175.328 0.107 0.000 1.311 245 H CA 0.531 56.622 56.048 0.072 0.000 1.182 245 H CB -1.727 28.081 29.762 0.077 0.000 1.400 245 H HN 0.879 nan 8.280 nan 0.000 0.432 246 T N -0.065 114.578 114.554 0.149 0.000 2.909 246 T HA 0.560 4.910 4.350 -0.000 0.000 0.289 246 T C 0.223 174.905 174.700 -0.030 0.000 1.005 246 T CA -0.440 61.734 62.100 0.122 0.000 1.084 246 T CB 1.481 70.342 68.868 -0.012 0.000 0.975 246 T HN 0.341 nan 8.240 nan 0.000 0.509 247 K N 1.324 121.680 120.400 -0.074 0.000 2.426 247 K HA 0.795 5.115 4.320 -0.000 0.000 0.251 247 K C -1.261 174.972 176.600 -0.612 0.000 0.941 247 K CA -0.626 55.404 56.287 -0.429 0.000 0.808 247 K CB 2.335 34.407 32.500 -0.713 0.000 1.265 247 K HN 0.849 nan 8.250 nan 0.000 0.432 248 A N 2.026 124.285 122.820 -0.935 0.000 2.486 248 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 248 A C -1.817 175.328 177.584 -0.731 0.000 1.048 248 A CA -0.743 50.840 52.037 -0.758 0.000 0.696 248 A CB 1.069 19.315 19.000 -1.258 0.000 1.278 248 A HN 0.555 nan 8.150 nan 0.000 0.405 249 W N 0.416 121.722 121.300 0.010 0.000 2.702 249 W HA 0.441 5.101 4.660 -0.000 0.000 0.331 249 W C -0.398 176.255 176.519 0.223 0.000 1.049 249 W CA -0.590 56.844 57.345 0.149 0.000 1.230 249 W CB 1.430 31.056 29.460 0.278 0.000 1.408 249 W HN 1.099 nan 8.180 nan 0.000 0.492 250 C N 2.803 122.336 119.300 0.389 0.000 2.239 250 C HA -0.177 4.283 4.460 -0.000 0.000 0.235 250 C C -1.744 173.410 174.990 0.273 0.000 1.046 250 C CA -1.496 57.687 59.018 0.275 0.000 2.904 250 C CB -2.741 25.125 27.740 0.212 0.000 1.709 250 C HN 0.201 nan 8.230 nan 0.000 0.325 251 P HA 0.320 nan 4.420 nan 0.000 0.269 251 P C 0.101 177.437 177.300 0.060 0.000 1.215 251 P CA 0.729 63.968 63.100 0.232 0.000 0.780 251 P CB 0.582 32.403 31.700 0.202 0.000 0.898 252 R N 1.791 122.275 120.500 -0.028 0.000 2.854 252 R HA 0.535 4.875 4.340 -0.000 0.000 0.271 252 R C -2.548 173.712 176.300 -0.067 0.000 0.994 252 R CA -2.326 53.734 56.100 -0.067 0.000 0.945 252 R CB 0.372 30.602 30.300 -0.115 0.000 1.194 252 R HN 0.340 nan 8.270 nan 0.000 0.476 253 P HA 0.106 nan 4.420 nan 0.000 0.267 253 P C -2.127 175.160 177.300 -0.022 0.000 1.205 253 P CA -0.810 62.268 63.100 -0.037 0.000 0.765 253 P CB -0.182 31.498 31.700 -0.033 0.000 0.828 254 P HA 0.118 nan 4.420 nan 0.000 0.272 254 P C -0.116 177.190 177.300 0.009 0.000 1.248 254 P CA -0.182 62.923 63.100 0.008 0.000 0.799 254 P CB 0.643 32.343 31.700 0.001 0.000 0.997 255 R N -0.037 120.472 120.500 0.016 0.000 2.297 255 R HA 0.495 4.835 4.340 -0.000 0.000 0.308 255 R C 0.476 176.711 176.300 -0.108 0.000 1.029 255 R CA -0.013 56.056 56.100 -0.051 0.000 0.929 255 R CB 0.331 30.568 30.300 -0.105 0.000 1.046 255 R HN 0.504 nan 8.270 nan 0.000 0.461 256 A N 4.203 126.944 122.820 -0.132 0.000 2.469 256 A HA 0.273 4.593 4.320 -0.000 0.000 0.245 256 A C -0.550 176.939 177.584 -0.158 0.000 1.221 256 A CA -0.190 51.772 52.037 -0.126 0.000 0.946 256 A CB 0.646 19.585 19.000 -0.101 0.000 1.049 256 A HN 0.393 nan 8.150 nan 0.000 0.529 257 V N 2.844 122.631 119.914 -0.212 0.000 2.417 257 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 257 V C -2.508 173.436 176.094 -0.251 0.000 1.024 257 V CA -2.127 60.056 62.300 -0.196 0.000 0.861 257 V CB 1.683 33.360 31.823 -0.243 0.000 0.985 257 V HN 0.251 nan 8.190 nan 0.000 0.436 258 P HA 0.051 nan 4.420 nan 0.000 0.262 258 P C -0.878 176.389 177.300 -0.054 0.000 1.199 258 P CA 0.234 63.253 63.100 -0.134 0.000 0.763 258 P CB 0.110 31.797 31.700 -0.021 0.000 0.790 259 Y N 1.484 121.828 120.300 0.073 0.000 2.262 259 Y HA 0.524 5.074 4.550 -0.000 0.000 0.368 259 Y C 1.381 177.336 175.900 0.091 0.000 1.352 259 Y CA -0.273 57.880 58.100 0.087 0.000 1.760 259 Y CB -0.409 38.094 38.460 0.071 0.000 1.627 259 Y HN 0.395 nan 8.280 nan 0.000 0.606 260 T N -2.018 112.744 114.554 0.346 0.000 3.578 260 T HA 0.434 4.783 4.350 -0.000 0.000 0.343 260 T C -1.542 173.453 174.700 0.491 0.000 1.126 260 T CA -0.957 61.354 62.100 0.352 0.000 1.092 260 T CB 0.121 69.162 68.868 0.288 0.000 1.160 260 T HN 0.970 nan 8.240 nan 0.000 0.469 261 H N 0.284 119.343 119.070 -0.018 0.000 4.850 261 H HA -0.066 4.490 4.556 -0.000 0.000 0.264 261 H C -0.474 174.781 175.328 -0.123 0.000 0.536 261 H CA 0.127 56.133 56.048 -0.070 0.000 0.699 261 H CB -1.183 28.546 29.762 -0.055 0.000 0.876 261 H HN 1.140 nan 8.280 nan 0.000 0.309 262 S N 0.255 115.916 115.700 -0.065 0.000 2.638 262 S HA 0.489 4.959 4.470 -0.000 0.000 0.302 262 S C 0.093 174.615 174.600 -0.131 0.000 1.096 262 S CA -0.445 57.627 58.200 -0.214 0.000 0.953 262 S CB 2.538 65.483 63.200 -0.425 0.000 1.107 262 S HN 0.926 nan 8.310 nan 0.000 0.503 263 H N -2.058 116.911 119.070 -0.169 0.000 3.237 263 H HA -0.116 4.440 4.556 -0.000 0.000 0.231 263 H C -0.085 175.133 175.328 -0.184 0.000 1.148 263 H CA 0.734 56.675 56.048 -0.178 0.000 1.155 263 H CB -2.455 27.211 29.762 -0.161 0.000 1.210 263 H HN 1.159 nan 8.280 nan 0.000 0.317 264 V N -4.097 115.803 119.914 -0.024 0.000 3.114 264 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 264 V C 1.020 177.121 176.094 0.010 0.000 1.168 264 V CA -0.032 62.231 62.300 -0.063 0.000 1.015 264 V CB 2.248 34.033 31.823 -0.062 0.000 1.050 264 V HN 0.187 nan 8.190 nan 0.000 0.433 265 T N -0.320 114.251 114.554 0.028 0.000 3.040 265 T HA 0.095 4.445 4.350 -0.000 0.000 0.252 265 T C 0.816 175.619 174.700 0.171 0.000 1.064 265 T CA 0.372 62.564 62.100 0.153 0.000 1.110 265 T CB -0.615 68.356 68.868 0.171 0.000 0.921 265 T HN 0.766 nan 8.240 nan 0.000 0.480 266 N N 2.289 121.010 118.700 0.035 0.000 1.935 266 N HA -0.105 4.635 4.740 -0.000 0.000 0.304 266 N C 0.329 175.848 175.510 0.015 0.000 1.286 266 N CA 1.135 54.134 53.050 -0.085 0.000 0.798 266 N CB 0.192 38.578 38.487 -0.170 0.000 1.028 266 N HN 0.742 nan 8.380 nan 0.000 0.494 267 Y N -0.174 120.126 120.300 -0.001 0.000 2.673 267 Y HA 0.345 4.895 4.550 -0.000 0.000 0.278 267 Y C 0.842 176.735 175.900 -0.012 0.000 1.127 267 Y CA -0.768 57.333 58.100 0.001 0.000 1.261 267 Y CB -0.231 38.225 38.460 -0.006 0.000 1.412 267 Y HN 0.120 nan 8.280 nan 0.000 0.496 268 M N 5.347 124.766 119.600 -0.301 0.000 2.493 268 M HA -0.091 4.389 4.480 -0.000 0.000 0.517 268 M C -2.405 173.876 176.300 -0.032 0.000 1.511 268 M CA -0.576 54.632 55.300 -0.152 0.000 0.905 268 M CB -1.433 30.990 32.600 -0.295 0.000 1.906 268 M HN 0.307 nan 8.290 nan 0.000 0.522 269 P HA 0.151 nan 4.420 nan 0.000 0.272 269 P C -0.515 176.798 177.300 0.020 0.000 1.240 269 P CA -0.223 62.904 63.100 0.045 0.000 0.791 269 P CB 0.578 32.315 31.700 0.062 0.000 0.978 270 E N 0.527 120.741 120.200 0.024 0.000 1.985 270 E HA 0.103 4.453 4.350 -0.000 0.000 0.268 270 E C 0.410 177.021 176.600 0.018 0.000 1.219 270 E CA 0.386 56.797 56.400 0.017 0.000 0.942 270 E CB -0.501 29.213 29.700 0.023 0.000 1.045 270 E HN 0.428 nan 8.360 nan 0.000 0.413 271 T N 1.701 116.262 114.554 0.013 0.000 12.940 271 T HA -0.277 4.073 4.350 -0.000 0.000 0.419 271 T C 1.026 175.738 174.700 0.019 0.000 1.444 271 T CA 1.306 63.414 62.100 0.014 0.000 2.373 271 T CB -1.567 67.308 68.868 0.012 0.000 2.821 271 T HN 0.774 nan 8.240 nan 0.000 0.696 272 G N 3.433 112.246 108.800 0.022 0.000 2.238 272 G HA2 0.259 4.218 3.960 -0.000 0.000 0.234 272 G HA3 0.259 4.218 3.960 -0.000 0.000 0.234 272 G C -0.154 174.764 174.900 0.030 0.000 1.181 272 G CA 0.355 45.469 45.100 0.024 0.000 0.871 272 G HN 0.631 nan 8.290 nan 0.000 0.490 273 D N 0.150 120.566 120.400 0.027 0.000 2.449 273 D HA 0.021 4.661 4.640 -0.000 0.000 0.236 273 D C 0.633 176.957 176.300 0.041 0.000 1.149 273 D CA -0.164 53.856 54.000 0.032 0.000 0.878 273 D CB 1.386 42.199 40.800 0.022 0.000 1.198 273 D HN 0.094 nan 8.370 nan 0.000 0.446 274 V N 3.243 123.193 119.914 0.060 0.000 2.485 274 V HA 0.025 4.145 4.120 -0.000 0.000 0.287 274 V C 0.480 176.577 176.094 0.005 0.000 1.022 274 V CA 0.729 63.065 62.300 0.061 0.000 1.067 274 V CB 0.848 32.728 31.823 0.096 0.000 0.967 274 V HN 0.518 nan 8.190 nan 0.000 0.479 275 T N 5.317 119.870 114.554 -0.002 0.000 2.859 275 T HA 0.586 4.936 4.350 -0.000 0.000 0.281 275 T C -0.169 174.502 174.700 -0.049 0.000 1.005 275 T CA -0.057 62.030 62.100 -0.021 0.000 1.025 275 T CB 1.372 70.236 68.868 -0.007 0.000 0.977 275 T HN 0.961 nan 8.240 nan 0.000 0.458 276 T N 0.541 115.065 114.554 -0.052 0.000 2.883 276 T HA 0.637 4.987 4.350 -0.000 0.000 0.296 276 T C 1.217 175.891 174.700 -0.044 0.000 1.117 276 T CA -0.072 61.989 62.100 -0.064 0.000 1.006 276 T CB 1.144 69.963 68.868 -0.080 0.000 1.191 276 T HN 0.481 nan 8.240 nan 0.000 0.508 277 A N 2.197 124.989 122.820 -0.045 0.000 2.067 277 A HA 0.256 4.576 4.320 -0.000 0.000 0.219 277 A C 1.204 178.773 177.584 -0.027 0.000 1.158 277 A CA 0.451 52.469 52.037 -0.032 0.000 0.661 277 A CB -1.024 17.957 19.000 -0.031 0.000 0.801 277 A HN 0.815 nan 8.150 nan 0.000 0.452 278 I N 0.618 121.169 120.570 -0.031 0.000 2.775 278 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 278 I C 0.148 176.253 176.117 -0.019 0.000 1.203 278 I CA 0.058 61.343 61.300 -0.025 0.000 1.433 278 I CB 0.124 38.108 38.000 -0.028 0.000 1.354 278 I HN -0.108 nan 8.210 nan 0.000 0.579 279 V N 6.702 126.607 119.914 -0.015 0.000 2.837 279 V HA 0.359 4.478 4.120 -0.000 0.000 0.310 279 V C 0.320 176.407 176.094 -0.011 0.000 1.059 279 V CA -0.595 61.698 62.300 -0.012 0.000 1.004 279 V CB 1.990 33.807 31.823 -0.010 0.000 1.045 279 V HN 0.659 nan 8.190 nan 0.000 0.465 280 R N 1.682 122.177 120.500 -0.009 0.000 2.474 280 R HA 0.609 4.949 4.340 -0.000 0.000 0.295 280 R C -0.401 175.895 176.300 -0.006 0.000 0.980 280 R CA -0.548 55.548 56.100 -0.007 0.000 0.934 280 R CB 1.228 31.524 30.300 -0.006 0.000 1.101 280 R HN 0.706 nan 8.270 nan 0.000 0.469 281 R N 1.133 121.629 120.500 -0.006 0.000 2.732 281 R HA 0.301 4.641 4.340 -0.000 0.000 0.278 281 R C -0.105 176.193 176.300 -0.004 0.000 0.976 281 R CA -0.257 55.840 56.100 -0.005 0.000 0.963 281 R CB 0.972 31.269 30.300 -0.006 0.000 1.150 281 R HN 0.725 nan 8.270 nan 0.000 0.478 282 N N -0.187 118.511 118.700 -0.004 0.000 2.135 282 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 282 N C -0.454 175.054 175.510 -0.003 0.000 1.027 282 N CA 1.069 54.117 53.050 -0.003 0.000 0.849 282 N CB 0.247 38.733 38.487 -0.002 0.000 1.002 282 N HN 0.483 nan 8.380 nan 0.000 0.425 283 T N -0.651 113.901 114.554 -0.003 0.000 2.916 283 T HA 0.274 4.624 4.350 -0.000 0.000 0.305 283 T C 1.088 175.786 174.700 -0.003 0.000 1.119 283 T CA -0.640 61.459 62.100 -0.003 0.000 1.008 283 T CB 2.256 71.122 68.868 -0.003 0.000 1.129 283 T HN 0.116 nan 8.240 nan 0.000 0.480 284 I N -0.054 120.514 120.570 -0.003 0.000 2.394 284 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 284 I C 2.164 178.279 176.117 -0.003 0.000 1.136 284 I CA 1.228 62.526 61.300 -0.004 0.000 1.425 284 I CB -0.879 37.119 38.000 -0.004 0.000 1.079 284 I HN 0.514 nan 8.210 nan 0.000 0.425 285 T N 1.057 115.609 114.554 -0.003 0.000 2.849 285 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 285 T C 0.828 175.526 174.700 -0.003 0.000 1.066 285 T CA 1.820 63.919 62.100 -0.003 0.000 1.130 285 T CB -0.581 68.286 68.868 -0.002 0.000 0.864 285 T HN 0.707 nan 8.240 nan 0.000 0.481 286 T N -0.226 114.326 114.554 -0.003 0.000 2.848 286 T HA 0.818 5.168 4.350 -0.000 0.000 0.285 286 T C -0.437 174.261 174.700 -0.003 0.000 0.995 286 T CA -1.038 61.060 62.100 -0.003 0.000 0.970 286 T CB 2.191 71.058 68.868 -0.003 0.000 0.976 286 T HN 0.148 nan 8.240 nan 0.000 0.441 287 A N 0.000 122.818 122.820 -0.004 0.000 2.254 287 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 287 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 287 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 287 A HN 0.000 nan 8.150 nan 0.000 0.486