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 2hwf_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 0.000 175.578 175.510 0.113 0.000 1.280 5 N CA 0.000 53.103 53.050 0.089 0.000 0.885 5 N CB 0.000 38.549 38.487 0.103 0.000 1.341 6 Y N 3.707 124.006 120.300 -0.001 0.000 1.940 6 Y HA -0.276 4.274 4.550 -0.000 0.000 0.250 6 Y C 2.560 178.459 175.900 -0.001 0.000 1.132 6 Y CA 2.270 60.370 58.100 -0.001 0.000 1.079 6 Y CB -0.679 37.781 38.460 -0.000 0.000 0.940 6 Y HN 0.188 nan 8.280 nan 0.000 0.490 7 I N 0.012 120.693 120.570 0.185 0.000 2.091 7 I HA -0.376 3.794 4.170 -0.000 0.000 0.240 7 I C 2.087 178.219 176.117 0.025 0.000 1.046 7 I CA 2.088 63.440 61.300 0.086 0.000 1.306 7 I CB -1.862 36.188 38.000 0.083 0.000 1.018 7 I HN 0.240 nan 8.210 nan 0.000 0.404 8 D N 0.155 120.572 120.400 0.028 0.000 2.190 8 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 8 D C 2.260 178.545 176.300 -0.025 0.000 0.992 8 D CA 1.328 55.330 54.000 0.003 0.000 0.854 8 D CB -0.078 40.729 40.800 0.011 0.000 0.936 8 D HN 0.541 nan 8.370 nan 0.000 0.462 9 E N -1.011 119.157 120.200 -0.053 0.000 2.415 9 E HA 0.042 4.392 4.350 -0.000 0.000 0.197 9 E C 1.380 177.891 176.600 -0.148 0.000 1.007 9 E CA 0.128 56.467 56.400 -0.103 0.000 0.890 9 E CB 0.544 30.155 29.700 -0.149 0.000 0.891 9 E HN 0.014 nan 8.360 nan 0.000 0.496 10 V N 0.417 120.242 119.914 -0.148 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 -0.066 0.000 1.184 10 V CA 0.374 62.587 62.300 -0.145 0.000 1.106 10 V CB 0.408 32.111 31.823 -0.200 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 -0.044 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 -0.026 0.000 1.106 11 L CA 0.580 55.407 54.840 -0.022 0.000 0.851 11 L CB -1.493 40.563 42.059 -0.005 0.000 0.994 11 L HN 0.507 nan 8.230 nan 0.000 0.462 12 N N 1.713 120.391 118.700 -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 -0.015 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 31.815 31.823 -0.021 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 -0.254 176.604 176.870 -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 31.984 31.700 0.001 0.000 0.959 19 N N -0.425 118.270 118.700 -0.009 0.000 2.518 19 N HA 0.478 5.218 4.740 -0.000 0.000 0.284 19 N C -0.564 174.948 175.510 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 37.962 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 0.278 176.977 176.600 0.164 0.000 1.070 21 K CA -0.452 55.977 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 0.010 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 -0.413 118.636 119.070 -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 4.834 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 4.579 4.350 -0.000 0.000 0.305 26 T C -0.549 174.219 174.700 0.113 0.000 0.985 26 T CA -0.873 61.303 62.100 0.126 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 0.051 0.000 0.975 27 T CA -0.396 61.749 62.100 0.074 0.000 1.011 27 T CB -0.082 68.838 68.868 0.088 0.000 1.127 27 T HN 0.600 nan 8.240 nan 0.000 0.543 28 S N 1.169 116.895 115.700 0.043 0.000 2.513 28 S HA 0.353 4.823 4.470 -0.000 0.000 0.299 28 S C 1.126 175.740 174.600 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 0.015 0.000 0.966 29 N CA 2.063 55.122 53.050 0.015 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 0.014 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 -0.230 57.978 58.200 0.013 0.000 1.096 30 S CB -0.125 63.082 63.200 0.012 0.000 0.881 30 S HN 0.433 nan 8.310 nan 0.000 0.498 31 A N 7.918 130.747 122.820 0.015 0.000 2.444 31 A HA 0.514 4.834 4.320 -0.000 0.000 0.332 31 A C -0.939 176.654 177.584 0.015 0.000 1.430 31 A CA -1.406 50.641 52.037 0.016 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 0.961 178.270 177.300 0.015 0.000 1.151 32 P CA 0.579 63.687 63.100 0.015 0.000 0.787 32 P CB 0.257 31.966 31.700 0.014 0.000 0.788 33 L N -1.084 120.148 121.223 0.015 0.000 2.551 33 L HA 0.048 4.388 4.340 -0.000 0.000 0.228 33 L C 1.339 178.217 176.870 0.014 0.000 1.153 33 L CA 0.851 55.700 54.840 0.014 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 0.511 121.743 121.223 0.015 0.000 2.264 34 L HA 0.337 4.677 4.340 -0.000 0.000 0.287 34 L C -0.391 176.489 176.870 0.018 0.000 1.039 34 L CA -0.173 54.675 54.840 0.015 0.000 0.829 34 L CB 0.825 42.892 42.059 0.014 0.000 1.211 34 L HN 0.075 nan 8.230 nan 0.000 0.427 35 D N 3.077 123.489 120.400 0.020 0.000 2.579 35 D HA 0.544 5.184 4.640 -0.000 0.000 0.257 35 D C -1.431 174.885 176.300 0.026 0.000 1.176 35 D CA -0.594 53.422 54.000 0.027 0.000 0.914 35 D CB 2.838 43.658 40.800 0.033 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 0.030 0.000 2.508 36 A HA 0.581 4.901 4.320 -0.000 0.000 0.336 36 A C 0.775 178.370 177.584 0.019 0.000 1.360 36 A CA 0.099 52.148 52.037 0.021 0.000 0.841 36 A CB 0.449 19.459 19.000 0.016 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 0.017 0.000 2.255 37 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 37 A C 1.471 179.048 177.584 -0.012 0.000 1.175 37 A CA 1.934 53.977 52.037 0.011 0.000 0.682 37 A CB -0.335 18.671 19.000 0.009 0.000 0.784 37 A HN 0.826 nan 8.150 nan 0.000 0.482 38 E N -0.775 119.415 120.200 -0.017 0.000 2.274 38 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 38 E C 1.960 178.522 176.600 -0.064 0.000 0.996 38 E CA 1.212 57.594 56.400 -0.030 0.000 0.840 38 E CB -0.236 29.452 29.700 -0.020 0.000 0.772 38 E HN 0.835 nan 8.360 nan 0.000 0.491 39 T N -2.524 111.978 114.554 -0.085 0.000 3.098 39 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 39 T C 1.790 176.257 174.700 -0.388 0.000 1.145 39 T CA 0.585 62.571 62.100 -0.189 0.000 1.092 39 T CB -0.142 68.653 68.868 -0.120 0.000 0.908 39 T HN 0.309 nan 8.240 nan 0.000 0.526 40 G N 0.908 109.585 108.800 -0.205 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 0.138 174.962 174.900 -0.126 0.000 0.985 40 G CA 0.537 45.542 45.100 -0.159 0.000 0.625 40 G HN 0.770 nan 8.290 nan 0.000 0.536 41 H N 0.273 119.351 119.070 0.014 0.000 2.598 41 H HA 0.549 5.105 4.556 -0.000 0.000 0.371 41 H C 0.578 175.913 175.328 0.011 0.000 1.468 41 H CA 0.612 56.669 56.048 0.014 0.000 1.454 41 H CB 0.543 30.313 29.762 0.013 0.000 1.579 41 H HN 0.180 nan 8.280 nan 0.000 0.611 42 T N 0.301 114.968 114.554 0.187 0.000 2.888 42 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 42 T C 0.090 174.831 174.700 0.069 0.000 1.017 42 T CA -0.790 61.364 62.100 0.091 0.000 1.022 42 T CB 1.625 70.527 68.868 0.057 0.000 1.013 42 T HN 0.512 nan 8.240 nan 0.000 0.465 43 S N 1.292 117.021 115.700 0.049 0.000 2.576 43 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 43 S C 0.312 174.925 174.600 0.021 0.000 1.352 43 S CA -0.248 57.972 58.200 0.034 0.000 1.021 43 S CB -0.049 63.166 63.200 0.025 0.000 0.887 43 S HN 0.767 nan 8.310 nan 0.000 0.542 44 N N 1.935 120.644 118.700 0.014 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 0.008 0.000 1.580 44 N CA -0.346 52.708 53.050 0.007 0.000 0.809 44 N CB 0.626 39.112 38.487 -0.001 0.000 1.178 44 N HN 0.277 nan 8.380 nan 0.000 0.499 45 V N 1.147 121.066 119.914 0.009 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 0.008 0.000 1.087 45 V CA -0.503 61.803 62.300 0.009 0.000 0.982 45 V CB 2.121 33.950 31.823 0.011 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 0.009 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 0.008 0.000 0.773 46 Q CB 1.417 30.160 28.738 0.009 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 0.536 177.842 177.300 0.010 0.000 1.170 47 P CA 1.705 64.809 63.100 0.007 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 1.856 178.466 176.600 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 0.024 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 0.016 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 0.019 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 0.015 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 0.015 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 0.013 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 60.301 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 1.750 121.949 120.200 -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 0.017 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 0.165 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 -0.013 0.000 1.321 55 Y CB 1.623 40.078 38.460 -0.008 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 -0.271 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 55.137 55.803 -0.026 0.000 0.804 60 Q CB 1.873 30.595 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 -0.023 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 1.181 121.666 120.500 -0.024 0.000 2.694 62 R HA 0.167 4.507 4.340 -0.000 0.000 0.334 62 R C 0.055 176.340 176.300 -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 1.581 121.968 120.400 -0.022 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 -0.013 0.000 0.985 63 D CA 1.212 55.200 54.000 -0.020 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 -0.602 119.591 120.200 -0.011 0.000 2.501 64 E HA -0.087 4.263 4.350 -0.000 0.000 0.203 64 E C 0.580 177.182 176.600 0.003 0.000 1.072 64 E CA 0.318 56.719 56.400 0.001 0.000 0.885 64 E CB -0.079 29.622 29.700 0.002 0.000 0.813 64 E HN 0.219 nan 8.360 nan 0.000 0.556 65 M N 0.861 120.451 119.600 -0.016 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 55.119 55.300 -0.039 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 0.007 0.000 2.473 66 S HA 0.429 4.899 4.470 -0.000 0.000 0.307 66 S C 1.176 175.806 174.600 0.050 0.000 1.094 66 S CA -0.755 57.449 58.200 0.007 0.000 1.070 66 S CB 1.590 64.786 63.200 -0.006 0.000 1.019 66 S HN 0.411 nan 8.310 nan 0.000 0.480 67 I N 1.326 121.909 120.570 0.022 0.000 2.730 67 I HA -0.235 3.935 4.170 -0.000 0.000 0.266 67 I C 2.182 178.295 176.117 -0.007 0.000 1.228 67 I CA 1.384 62.701 61.300 0.027 0.000 1.445 67 I CB -0.209 37.708 38.000 -0.137 0.000 1.102 67 I HN 0.670 nan 8.210 nan 0.000 0.464 68 E N 0.682 120.877 120.200 -0.009 0.000 2.364 68 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 68 E C 1.932 178.521 176.600 -0.018 0.000 0.990 68 E CA 0.805 57.187 56.400 -0.030 0.000 0.886 68 E CB 0.228 29.916 29.700 -0.021 0.000 0.866 68 E HN 0.424 nan 8.360 nan 0.000 0.493 69 S N -0.756 114.961 115.700 0.027 0.000 2.556 69 S HA 0.090 4.560 4.470 -0.000 0.000 0.216 69 S C 1.341 176.009 174.600 0.112 0.000 0.970 69 S CA -0.422 57.800 58.200 0.038 0.000 0.912 69 S CB -0.089 63.128 63.200 0.029 0.000 0.790 69 S HN 0.260 nan 8.310 nan 0.000 0.504 70 F N 2.141 122.059 119.950 -0.054 0.000 2.317 70 F HA 0.460 4.987 4.527 -0.000 0.000 0.290 70 F C 1.477 177.227 175.800 -0.083 0.000 1.075 70 F CA 0.196 58.171 58.000 -0.042 0.000 1.380 70 F CB -0.300 38.696 39.000 -0.007 0.000 1.093 70 F HN 0.104 nan 8.300 nan 0.000 0.524 71 L N -0.331 120.780 121.223 -0.186 0.000 2.185 71 L HA 0.199 4.539 4.340 -0.000 0.000 0.198 71 L C 1.665 178.371 176.870 -0.272 0.000 1.079 71 L CA 0.740 55.324 54.840 -0.427 0.000 0.780 71 L CB -1.487 40.220 42.059 -0.587 0.000 0.955 71 L HN 0.120 nan 8.230 nan 0.000 0.462 72 G N 3.038 111.730 108.800 -0.180 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 0.065 174.906 174.900 -0.098 0.000 0.635 72 G CA 0.184 45.204 45.100 -0.133 0.000 2.103 72 G HN 0.282 nan 8.290 nan 0.000 0.551 73 R N 0.876 121.320 120.500 -0.094 0.000 2.510 73 R HA 0.241 4.581 4.340 -0.000 0.000 0.287 73 R C -0.808 175.482 176.300 -0.017 0.000 1.084 73 R CA -0.735 55.331 56.100 -0.056 0.000 0.934 73 R CB 1.423 31.694 30.300 -0.049 0.000 1.201 73 R HN 0.148 nan 8.270 nan 0.000 0.431 74 S N 0.930 116.626 115.700 -0.006 0.000 2.537 74 S HA 0.376 4.846 4.470 -0.000 0.000 0.286 74 S C 0.320 175.074 174.600 0.257 0.000 1.299 74 S CA 0.181 58.434 58.200 0.089 0.000 1.067 74 S CB 0.908 64.111 63.200 0.004 0.000 0.864 74 S HN 0.716 nan 8.310 nan 0.000 0.494 75 G N 1.315 110.349 108.800 0.390 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 -0.638 174.264 174.900 0.004 0.000 1.433 75 G CA -0.574 44.717 45.100 0.318 0.000 1.034 75 G HN 0.837 nan 8.290 nan 0.000 0.517 76 C N 2.579 121.639 119.300 -0.400 0.000 2.590 76 C HA 0.309 4.769 4.460 -0.000 0.000 0.411 76 C C 1.740 176.561 174.990 -0.280 0.000 1.420 76 C CA 0.808 59.409 59.018 -0.695 0.000 1.643 76 C CB -0.726 26.650 27.740 -0.608 0.000 2.528 76 C HN 1.089 nan 8.230 nan 0.000 0.606 77 V N 2.391 122.149 119.914 -0.260 0.000 3.382 77 V HA 0.433 4.553 4.120 -0.000 0.000 0.296 77 V C -0.159 175.799 176.094 -0.228 0.000 1.529 77 V CA 0.446 62.655 62.300 -0.151 0.000 1.048 77 V CB -0.766 31.016 31.823 -0.068 0.000 0.878 77 V HN 0.967 nan 8.190 nan 0.000 0.442 78 H N -0.314 118.454 119.070 -0.504 0.000 3.093 78 H HA 0.554 5.110 4.556 -0.000 0.000 0.312 78 H C -1.747 173.242 175.328 -0.565 0.000 1.213 78 H CA -0.708 54.893 56.048 -0.746 0.000 1.366 78 H CB 1.279 30.121 29.762 -1.533 0.000 1.998 78 H HN 0.153 nan 8.280 nan 0.000 0.522 79 I N 3.823 123.671 120.570 -1.204 0.000 2.621 79 I HA 0.167 4.337 4.170 -0.000 0.000 0.276 79 I C 0.253 175.748 176.117 -1.037 0.000 1.118 79 I CA -0.552 60.150 61.300 -0.996 0.000 1.159 79 I CB 0.950 38.517 38.000 -0.722 0.000 1.357 79 I HN 0.471 nan 8.210 nan 0.000 0.513 80 S N 5.284 120.384 115.700 -1.001 0.000 2.546 80 S HA 0.226 4.696 4.470 -0.000 0.000 0.290 80 S C -0.036 174.354 174.600 -0.350 0.000 1.290 80 S CA 0.220 58.114 58.200 -0.510 0.000 1.069 80 S CB 0.564 63.613 63.200 -0.251 0.000 0.846 80 S HN 0.635 nan 8.310 nan 0.000 0.495 81 R N 3.935 124.285 120.500 -0.249 0.000 2.686 81 R HA 0.669 5.009 4.340 -0.000 0.000 0.283 81 R C -1.353 174.852 176.300 -0.158 0.000 0.978 81 R CA -0.659 55.322 56.100 -0.199 0.000 0.897 81 R CB 1.040 31.228 30.300 -0.186 0.000 1.192 81 R HN 0.730 nan 8.270 nan 0.000 0.457 82 I N 4.886 125.365 120.570 -0.150 0.000 2.540 82 I HA 0.187 4.357 4.170 -0.000 0.000 0.280 82 I C -0.751 175.286 176.117 -0.133 0.000 1.083 82 I CA -0.841 60.375 61.300 -0.141 0.000 1.080 82 I CB 1.863 39.778 38.000 -0.143 0.000 1.205 82 I HN 0.527 nan 8.210 nan 0.000 0.459 83 K N 5.870 126.194 120.400 -0.126 0.000 2.231 83 K HA 0.530 4.850 4.320 -0.000 0.000 0.275 83 K C -0.310 176.199 176.600 -0.152 0.000 1.105 83 K CA -0.576 55.636 56.287 -0.124 0.000 0.931 83 K CB 0.874 33.313 32.500 -0.103 0.000 1.296 83 K HN 0.248 nan 8.250 nan 0.000 0.446 84 V N 1.772 121.566 119.914 -0.200 0.000 3.287 84 V HA 0.007 4.126 4.120 -0.000 0.000 0.306 84 V C 0.353 176.243 176.094 -0.341 0.000 1.103 84 V CA -0.117 61.999 62.300 -0.305 0.000 1.159 84 V CB 0.576 32.101 31.823 -0.496 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 -0.412 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 -0.311 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 0.441 120.625 120.300 -0.194 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 0.714 58.612 58.100 -0.335 0.000 1.258 86 Y CB -0.040 38.228 38.460 -0.320 0.000 1.237 86 Y HN 0.531 nan 8.280 nan 0.000 0.517 87 T N -1.133 113.437 114.554 0.027 0.000 2.622 87 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 87 T C 0.510 175.241 174.700 0.052 0.000 1.047 87 T CA 1.861 63.978 62.100 0.029 0.000 1.159 87 T CB -0.335 68.542 68.868 0.014 0.000 0.863 87 T HN 0.070 nan 8.240 nan 0.000 0.422 88 D N 0.029 120.469 120.400 0.067 0.000 2.481 88 D HA 0.381 5.021 4.640 -0.000 0.000 0.246 88 D C -1.943 174.482 176.300 0.209 0.000 1.109 88 D CA -0.737 53.329 54.000 0.111 0.000 0.845 88 D CB 0.802 41.650 40.800 0.080 0.000 1.160 88 D HN 0.242 nan 8.370 nan 0.000 0.534 89 Y N 4.099 124.429 120.300 0.050 0.000 2.360 89 Y HA 0.435 4.985 4.550 -0.000 0.000 0.337 89 Y C 1.036 176.960 175.900 0.040 0.000 1.039 89 Y CA -0.813 57.318 58.100 0.053 0.000 1.109 89 Y CB 0.438 38.950 38.460 0.088 0.000 1.201 89 Y HN 0.782 nan 8.280 nan 0.000 0.458 90 N N 1.306 120.027 118.700 0.035 0.000 1.570 90 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 90 N C 0.250 175.807 175.510 0.078 0.000 0.844 90 N CA 0.280 53.323 53.050 -0.012 0.000 1.198 90 N CB -1.478 36.983 38.487 -0.043 0.000 1.523 90 N HN 1.149 nan 8.380 nan 0.000 0.430 91 G N 1.133 109.978 108.800 0.075 0.000 2.915 91 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.337 91 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.337 91 G C -0.728 174.239 174.900 0.111 0.000 1.477 91 G CA 0.556 45.706 45.100 0.084 0.000 0.916 91 G HN 0.815 nan 8.290 nan 0.000 0.550 92 Q N 0.215 120.077 119.800 0.104 0.000 2.314 92 Q HA 0.490 4.830 4.340 -0.000 0.000 0.259 92 Q C -0.095 176.000 176.000 0.158 0.000 0.951 92 Q CA -0.003 55.883 55.803 0.139 0.000 0.909 92 Q CB 0.499 29.295 28.738 0.096 0.000 1.236 92 Q HN 0.638 nan 8.270 nan 0.000 0.444 93 D N 3.185 123.769 120.400 0.306 0.000 2.798 93 D HA -0.148 4.492 4.640 -0.000 0.000 0.237 93 D C -1.213 175.046 176.300 -0.068 0.000 1.092 93 D CA 0.748 54.825 54.000 0.128 0.000 0.727 93 D CB -0.788 40.022 40.800 0.018 0.000 1.087 93 D HN 0.388 nan 8.370 nan 0.000 0.437 94 I N -0.362 120.272 120.570 0.106 0.000 2.722 94 I HA 0.240 4.410 4.170 -0.000 0.000 0.295 94 I C 1.051 177.242 176.117 0.124 0.000 1.161 94 I CA -0.512 60.803 61.300 0.027 0.000 1.032 94 I CB 1.649 39.696 38.000 0.077 0.000 1.244 94 I HN -0.000 nan 8.210 nan 0.000 0.421 95 N N 1.986 120.681 118.700 -0.008 0.000 2.778 95 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 95 N C -0.751 174.770 175.510 0.018 0.000 1.069 95 N CA 1.186 54.238 53.050 0.003 0.000 0.831 95 N CB -0.728 37.809 38.487 0.083 0.000 1.142 95 N HN 0.580 nan 8.380 nan 0.000 0.573 96 F N -0.662 119.230 119.950 -0.098 0.000 2.574 96 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 96 F C -0.093 175.717 175.800 0.017 0.000 1.130 96 F CA -0.720 57.232 58.000 -0.080 0.000 0.936 96 F CB 1.404 40.370 39.000 -0.057 0.000 1.219 96 F HN -0.140 nan 8.300 nan 0.000 0.445 97 T N 2.070 116.592 114.554 -0.054 0.000 2.927 97 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 97 T C -1.013 173.756 174.700 0.114 0.000 0.998 97 T CA -0.608 61.436 62.100 -0.092 0.000 1.019 97 T CB 1.498 70.356 68.868 -0.016 0.000 1.061 97 T HN 1.078 nan 8.240 nan 0.000 0.518 98 K N 2.256 122.705 120.400 0.082 0.000 2.707 98 K HA 0.185 4.505 4.320 -0.000 0.000 0.283 98 K C -2.166 174.517 176.600 0.138 0.000 1.105 98 K CA -0.751 55.626 56.287 0.148 0.000 1.018 98 K CB 0.540 33.124 32.500 0.139 0.000 1.315 98 K HN 0.784 nan 8.250 nan 0.000 0.495 99 W N 4.033 125.312 121.300 -0.035 0.000 2.570 99 W HA 0.496 5.156 4.660 -0.000 0.000 0.337 99 W C -0.808 175.618 176.519 -0.155 0.000 1.067 99 W CA -0.844 56.402 57.345 -0.165 0.000 1.229 99 W CB 1.646 30.860 29.460 -0.410 0.000 1.355 99 W HN 0.566 nan 8.180 nan 0.000 0.555 100 K N 6.274 125.991 120.400 -1.138 0.000 2.316 100 K HA 0.280 4.600 4.320 -0.000 0.000 0.289 100 K C -0.151 175.326 176.600 -1.872 0.000 1.070 100 K CA -0.333 55.303 56.287 -1.084 0.000 0.928 100 K CB -0.140 31.939 32.500 -0.702 0.000 1.039 100 K HN 0.472 nan 8.250 nan 0.000 0.480 101 I N 2.205 122.084 120.570 -1.152 0.000 2.752 101 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 101 I C -0.073 175.663 176.117 -0.635 0.000 1.188 101 I CA 0.046 60.793 61.300 -0.922 0.000 1.427 101 I CB 0.640 38.485 38.000 -0.257 0.000 1.365 101 I HN 0.841 nan 8.210 nan 0.000 0.585 102 T N 3.902 118.202 114.554 -0.422 0.000 2.984 102 T HA 0.070 4.420 4.350 -0.000 0.000 0.389 102 T C -0.390 174.275 174.700 -0.059 0.000 1.618 102 T CA -0.467 61.481 62.100 -0.253 0.000 0.949 102 T CB -0.696 68.026 68.868 -0.243 0.000 1.818 102 T HN 0.790 nan 8.240 nan 0.000 0.482 103 L N 4.121 125.283 121.223 -0.101 0.000 2.469 103 L HA 0.481 4.821 4.340 -0.000 0.000 0.172 103 L C 2.151 178.996 176.870 -0.041 0.000 1.042 103 L CA 0.218 55.020 54.840 -0.064 0.000 0.992 103 L CB -0.444 41.481 42.059 -0.224 0.000 1.556 103 L HN 1.037 nan 8.230 nan 0.000 0.497 104 Q N -1.872 117.866 119.800 -0.104 0.000 6.426 104 Q HA -0.295 4.045 4.340 -0.000 0.000 0.311 104 Q C 1.481 177.422 176.000 -0.099 0.000 1.913 104 Q CA 1.533 57.249 55.803 -0.145 0.000 0.451 104 Q CB -1.381 27.318 28.738 -0.065 0.000 0.192 104 Q HN 0.732 nan 8.270 nan 0.000 0.758 105 E N 0.671 120.874 120.200 0.004 0.000 2.501 105 E HA 0.028 4.378 4.350 -0.000 0.000 0.203 105 E C 0.146 176.753 176.600 0.011 0.000 1.072 105 E CA 0.760 57.196 56.400 0.060 0.000 0.885 105 E CB 0.187 30.048 29.700 0.268 0.000 0.813 105 E HN 0.084 nan 8.360 nan 0.000 0.556 106 M N -1.350 118.231 119.600 -0.032 0.000 2.365 106 M HA 0.405 4.885 4.480 -0.000 0.000 0.287 106 M C -0.772 175.496 176.300 -0.055 0.000 1.154 106 M CA -0.763 54.512 55.300 -0.042 0.000 0.941 106 M CB 1.562 34.130 32.600 -0.053 0.000 1.704 106 M HN -0.095 nan 8.290 nan 0.000 0.479 107 A N 2.093 124.911 122.820 -0.004 0.000 2.790 107 A HA 0.479 4.799 4.320 -0.000 0.000 0.225 107 A C 1.005 178.636 177.584 0.078 0.000 1.904 107 A CA 1.166 53.241 52.037 0.063 0.000 0.878 107 A CB -0.142 18.945 19.000 0.145 0.000 1.774 107 A HN 0.900 nan 8.150 nan 0.000 0.714 108 Q N -2.385 117.493 119.800 0.131 0.000 1.868 108 Q HA -0.346 3.994 4.340 -0.000 0.000 0.209 108 Q C 1.576 177.649 176.000 0.121 0.000 2.846 108 Q CA 2.507 58.379 55.803 0.116 0.000 0.366 108 Q CB -1.379 27.409 28.738 0.083 0.000 0.587 108 Q HN 0.897 nan 8.270 nan 0.000 0.453 109 I N 0.587 121.218 120.570 0.101 0.000 2.163 109 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 109 I C 2.536 178.763 176.117 0.183 0.000 1.085 109 I CA 2.300 63.686 61.300 0.144 0.000 1.347 109 I CB -0.353 37.715 38.000 0.112 0.000 1.044 109 I HN 0.316 nan 8.210 nan 0.000 0.408 110 R N 0.744 121.277 120.500 0.055 0.000 2.096 110 R HA -0.300 4.040 4.340 -0.000 0.000 0.240 110 R C 2.577 178.966 176.300 0.149 0.000 1.139 110 R CA 2.361 58.450 56.100 -0.017 0.000 0.952 110 R CB -0.438 29.735 30.300 -0.213 0.000 0.854 110 R HN 0.442 nan 8.270 nan 0.000 0.436 111 R N 0.907 121.554 120.500 0.246 0.000 2.081 111 R HA -0.160 4.179 4.340 -0.000 0.000 0.235 111 R C 2.133 178.578 176.300 0.242 0.000 1.131 111 R CA 2.098 58.402 56.100 0.340 0.000 0.960 111 R CB -0.255 30.230 30.300 0.309 0.000 0.856 111 R HN 0.067 nan 8.270 nan 0.000 0.436 112 K N -0.401 120.120 120.400 0.201 0.000 1.987 112 K HA -0.153 4.167 4.320 -0.000 0.000 0.216 112 K C 1.656 178.308 176.600 0.087 0.000 1.051 112 K CA 2.335 58.666 56.287 0.073 0.000 0.942 112 K CB -0.451 31.984 32.500 -0.108 0.000 0.722 112 K HN 0.107 nan 8.250 nan 0.000 0.444 113 F N 1.669 121.633 119.950 0.024 0.000 2.000 113 F HA -0.225 4.302 4.527 -0.000 0.000 0.296 113 F C 2.085 177.956 175.800 0.118 0.000 1.159 113 F CA 1.832 59.916 58.000 0.141 0.000 1.183 113 F CB -0.804 38.274 39.000 0.130 0.000 0.959 113 F HN 0.190 nan 8.300 nan 0.000 0.490 114 E N -0.150 120.249 120.200 0.331 0.000 2.502 114 E HA -0.303 4.047 4.350 -0.000 0.000 0.224 114 E C 1.917 178.683 176.600 0.277 0.000 1.126 114 E CA 1.077 57.643 56.400 0.277 0.000 0.883 114 E CB -0.616 29.277 29.700 0.321 0.000 0.775 114 E HN 0.254 nan 8.360 nan 0.000 0.509 115 L N -0.409 120.812 121.223 -0.004 0.000 2.456 115 L HA -0.045 4.295 4.340 -0.000 0.000 0.224 115 L C 0.138 176.659 176.870 -0.581 0.000 1.148 115 L CA 1.305 55.947 54.840 -0.330 0.000 0.825 115 L CB 0.051 41.775 42.059 -0.558 0.000 0.937 115 L HN -0.065 nan 8.230 nan 0.000 0.450 116 F N -3.297 116.835 119.950 0.303 0.000 2.576 116 F HA 0.364 4.891 4.527 -0.000 0.000 0.313 116 F C 1.514 177.536 175.800 0.369 0.000 1.078 116 F CA -0.848 57.325 58.000 0.289 0.000 0.921 116 F CB 0.650 39.813 39.000 0.271 0.000 1.232 116 F HN -0.437 nan 8.300 nan 0.000 0.459 117 T N -0.369 114.460 114.554 0.459 0.000 2.698 117 T HA -0.059 4.291 4.350 -0.000 0.000 0.260 117 T C 0.027 174.797 174.700 0.116 0.000 1.044 117 T CA 1.603 63.840 62.100 0.228 0.000 1.149 117 T CB -0.191 68.466 68.868 -0.353 0.000 0.864 117 T HN 0.367 nan 8.240 nan 0.000 0.419 118 Y N -1.088 119.491 120.300 0.464 0.000 2.772 118 Y HA 0.754 5.304 4.550 -0.000 0.000 0.324 118 Y C 0.152 176.346 175.900 0.489 0.000 1.169 118 Y CA -1.517 56.794 58.100 0.350 0.000 1.198 118 Y CB 0.687 39.213 38.460 0.110 0.000 1.402 118 Y HN -0.122 nan 8.280 nan 0.000 0.577 119 V N -0.226 120.100 119.914 0.687 0.000 3.047 119 V HA 0.422 4.542 4.120 -0.000 0.000 0.266 119 V C -1.759 174.680 176.094 0.575 0.000 1.900 119 V CA -1.069 61.637 62.300 0.677 0.000 0.937 119 V CB 2.389 34.661 31.823 0.749 0.000 1.366 119 V HN 0.852 nan 8.190 nan 0.000 0.442 120 R N 2.500 123.390 120.500 0.651 0.000 2.858 120 R HA 0.703 5.043 4.340 -0.000 0.000 0.252 120 R C -2.410 174.224 176.300 0.558 0.000 1.063 120 R CA -0.251 56.049 56.100 0.334 0.000 0.955 120 R CB 1.771 32.152 30.300 0.136 0.000 1.259 120 R HN 1.636 nan 8.270 nan 0.000 0.477 121 F N -0.882 119.285 119.950 0.363 0.000 2.822 121 F HA 0.299 4.826 4.527 -0.000 0.000 0.323 121 F C -1.911 174.090 175.800 0.334 0.000 1.133 121 F CA -1.355 56.834 58.000 0.314 0.000 0.941 121 F CB 0.378 39.558 39.000 0.300 0.000 1.263 121 F HN 0.344 nan 8.300 nan 0.000 0.451 122 D N 1.829 122.484 120.400 0.425 0.000 2.351 122 D HA 0.484 5.124 4.640 -0.000 0.000 0.251 122 D C -0.653 175.833 176.300 0.310 0.000 1.137 122 D CA -0.002 54.171 54.000 0.289 0.000 0.879 122 D CB 1.606 42.555 40.800 0.249 0.000 1.181 122 D HN 0.658 nan 8.370 nan 0.000 0.448 123 S N 1.260 117.131 115.700 0.285 0.000 2.437 123 S HA 0.372 4.842 4.470 -0.000 0.000 0.305 123 S C -0.026 174.627 174.600 0.089 0.000 1.109 123 S CA -1.026 57.350 58.200 0.292 0.000 1.099 123 S CB 1.211 64.761 63.200 0.583 0.000 1.004 123 S HN 0.498 nan 8.310 nan 0.000 0.475 124 E N 2.467 122.661 120.200 -0.011 0.000 2.216 124 E HA 0.621 4.971 4.350 -0.000 0.000 0.279 124 E C -0.944 175.716 176.600 0.100 0.000 0.997 124 E CA -0.572 55.846 56.400 0.031 0.000 0.817 124 E CB 0.591 30.282 29.700 -0.015 0.000 1.096 124 E HN 0.329 nan 8.360 nan 0.000 0.393 125 I N 2.395 123.120 120.570 0.259 0.000 2.910 125 I HA 0.557 4.727 4.170 -0.000 0.000 0.310 125 I C -0.699 175.589 176.117 0.284 0.000 1.043 125 I CA -0.611 60.918 61.300 0.383 0.000 1.053 125 I CB 2.478 40.940 38.000 0.770 0.000 1.242 125 I HN 0.851 nan 8.210 nan 0.000 0.452 126 T N 3.784 118.466 114.554 0.214 0.000 3.435 126 T HA 0.504 4.854 4.350 -0.000 0.000 0.344 126 T C -1.145 173.611 174.700 0.094 0.000 1.211 126 T CA -0.610 61.554 62.100 0.106 0.000 1.104 126 T CB 0.979 69.886 68.868 0.066 0.000 1.196 126 T HN 0.119 nan 8.240 nan 0.000 0.471 127 L N 2.181 123.409 121.223 0.007 0.000 2.352 127 L HA 0.805 5.145 4.340 -0.000 0.000 0.269 127 L C 0.049 176.998 176.870 0.131 0.000 1.034 127 L CA -1.010 53.806 54.840 -0.039 0.000 0.806 127 L CB 1.759 43.594 42.059 -0.374 0.000 1.244 127 L HN 0.680 nan 8.230 nan 0.000 0.447 128 V N 2.528 122.522 119.914 0.133 0.000 2.666 128 V HA 0.183 4.303 4.120 -0.000 0.000 0.269 128 V C -2.339 173.855 176.094 0.166 0.000 0.926 128 V CA -1.078 61.405 62.300 0.305 0.000 1.035 128 V CB 1.211 33.192 31.823 0.263 0.000 1.099 128 V HN 0.608 nan 8.190 nan 0.000 0.519 129 P HA 0.175 nan 4.420 nan 0.000 0.268 129 P C -0.431 176.875 177.300 0.010 0.000 1.205 129 P CA 0.072 63.017 63.100 -0.258 0.000 0.771 129 P CB 0.636 31.700 31.700 -1.060 0.000 0.858 130 C N 4.582 123.892 119.300 0.016 0.000 2.407 130 C HA 0.422 4.882 4.460 -0.000 0.000 0.328 130 C C 0.426 175.433 174.990 0.029 0.000 1.137 130 C CA -0.516 58.556 59.018 0.090 0.000 1.390 130 C CB -0.542 27.274 27.740 0.127 0.000 1.989 130 C HN 0.469 nan 8.230 nan 0.000 0.432 131 I N 3.452 124.051 120.570 0.048 0.000 2.291 131 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 131 I C 0.810 176.924 176.117 -0.005 0.000 1.064 131 I CA 0.307 61.603 61.300 -0.006 0.000 1.269 131 I CB 0.604 38.577 38.000 -0.046 0.000 1.418 131 I HN 0.729 nan 8.210 nan 0.000 0.485 132 A N 5.228 128.040 122.820 -0.014 0.000 2.276 132 A HA 0.635 4.955 4.320 -0.000 0.000 0.300 132 A C 0.565 178.138 177.584 -0.017 0.000 1.235 132 A CA -0.437 51.595 52.037 -0.009 0.000 0.867 132 A CB 0.414 19.409 19.000 -0.010 0.000 1.137 132 A HN 0.809 nan 8.150 nan 0.000 0.527 133 G N 1.457 110.252 108.800 -0.008 0.000 2.356 133 G HA2 0.437 4.397 3.960 -0.000 0.000 0.300 133 G HA3 0.437 4.397 3.960 -0.000 0.000 0.300 133 G C 0.376 175.276 174.900 -0.001 0.000 1.107 133 G CA -0.390 44.708 45.100 -0.004 0.000 0.960 133 G HN 0.742 nan 8.290 nan 0.000 0.418 134 R N 1.586 122.085 120.500 -0.001 0.000 2.437 134 R HA 0.276 4.616 4.340 -0.000 0.000 0.257 134 R C 1.232 177.535 176.300 0.005 0.000 0.927 134 R CA 0.360 56.459 56.100 -0.002 0.000 1.078 134 R CB 0.831 31.123 30.300 -0.013 0.000 1.161 134 R HN 0.618 nan 8.270 nan 0.000 0.529 135 G N -1.505 107.302 108.800 0.012 0.000 2.735 135 G HA2 0.132 4.092 3.960 -0.000 0.000 0.301 135 G HA3 0.132 4.092 3.960 -0.000 0.000 0.301 135 G C -0.495 174.413 174.900 0.012 0.000 1.279 135 G CA -0.444 44.666 45.100 0.016 0.000 1.019 135 G HN 0.026 nan 8.290 nan 0.000 0.497 136 D N -0.554 119.852 120.400 0.010 0.000 2.319 136 D HA 0.171 4.811 4.640 -0.000 0.000 0.230 136 D C -0.445 175.862 176.300 0.013 0.000 1.094 136 D CA 0.783 54.789 54.000 0.010 0.000 0.856 136 D CB 0.445 41.248 40.800 0.006 0.000 0.915 136 D HN 0.370 nan 8.370 nan 0.000 0.517 137 D N -0.685 119.723 120.400 0.015 0.000 2.242 137 D HA -0.053 4.587 4.640 -0.000 0.000 0.153 137 D C 0.428 176.740 176.300 0.019 0.000 0.952 137 D CA -0.378 53.633 54.000 0.020 0.000 1.009 137 D CB 0.193 41.004 40.800 0.018 0.000 4.090 137 D HN -0.003 nan 8.370 nan 0.000 0.505 138 I N 1.795 122.376 120.570 0.018 0.000 2.681 138 I HA 0.634 4.804 4.170 -0.000 0.000 0.247 138 I C 1.569 177.706 176.117 0.033 0.000 1.091 138 I CA 0.954 62.259 61.300 0.008 0.000 1.442 138 I CB -0.468 37.501 38.000 -0.052 0.000 1.219 138 I HN 0.671 nan 8.210 nan 0.000 0.451 139 G N 1.222 110.058 108.800 0.060 0.000 2.588 139 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.273 139 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.273 139 G C -0.257 174.788 174.900 0.242 0.000 1.211 139 G CA 0.646 45.835 45.100 0.148 0.000 0.958 139 G HN 0.904 nan 8.290 nan 0.000 0.543 140 H N 0.222 119.363 119.070 0.119 0.000 2.556 140 H HA 0.763 5.319 4.556 -0.000 0.000 0.310 140 H C -0.495 174.904 175.328 0.119 0.000 1.057 140 H CA -0.408 55.723 56.048 0.138 0.000 1.264 140 H CB 0.796 30.614 29.762 0.094 0.000 1.404 140 H HN 0.548 nan 8.280 nan 0.000 0.462 141 I N 6.410 126.904 120.570 -0.127 0.000 2.517 141 I HA 0.178 4.348 4.170 -0.000 0.000 0.280 141 I C -0.830 175.280 176.117 -0.012 0.000 1.061 141 I CA -0.583 60.708 61.300 -0.015 0.000 1.091 141 I CB 0.905 38.924 38.000 0.033 0.000 1.205 141 I HN 0.400 nan 8.210 nan 0.000 0.459 142 V N 7.370 127.284 119.914 -0.001 0.000 3.003 142 V HA 0.354 4.474 4.120 -0.000 0.000 0.305 142 V C 0.089 176.225 176.094 0.071 0.000 1.078 142 V CA 0.136 62.485 62.300 0.081 0.000 1.083 142 V CB 1.695 33.601 31.823 0.138 0.000 1.039 142 V HN 0.711 nan 8.190 nan 0.000 0.481 143 M N 3.691 123.348 119.600 0.096 0.000 2.501 143 M HA 0.442 4.922 4.480 -0.000 0.000 0.293 143 M C -0.985 175.183 176.300 -0.221 0.000 1.192 143 M CA -0.104 55.171 55.300 -0.042 0.000 0.886 143 M CB 2.067 34.743 32.600 0.128 0.000 1.710 143 M HN 0.640 nan 8.290 nan 0.000 0.457 144 Q N 2.707 122.269 119.800 -0.396 0.000 2.337 144 Q HA 0.402 4.742 4.340 -0.000 0.000 0.264 144 Q C -2.160 173.766 176.000 -0.124 0.000 1.007 144 Q CA -0.480 55.052 55.803 -0.452 0.000 0.727 144 Q CB 1.064 29.439 28.738 -0.605 0.000 1.256 144 Q HN 0.724 nan 8.270 nan 0.000 0.467 145 Y N 4.007 124.318 120.300 0.017 0.000 2.434 145 Y HA 0.369 4.919 4.550 -0.000 0.000 0.341 145 Y C -0.014 176.037 175.900 0.252 0.000 0.965 145 Y CA -0.845 57.345 58.100 0.150 0.000 1.205 145 Y CB 1.110 39.620 38.460 0.084 0.000 1.121 145 Y HN 0.631 nan 8.280 nan 0.000 0.507 146 M N 4.208 124.048 119.600 0.399 0.000 2.190 146 M HA 0.485 4.965 4.480 -0.000 0.000 0.312 146 M C -1.650 174.810 176.300 0.266 0.000 0.990 146 M CA -0.806 54.683 55.300 0.316 0.000 0.927 146 M CB 1.215 33.929 32.600 0.191 0.000 1.571 146 M HN 0.493 nan 8.290 nan 0.000 0.427 147 Y N 4.414 124.822 120.300 0.180 0.000 2.357 147 Y HA 0.632 5.181 4.550 -0.000 0.000 0.340 147 Y C -1.305 174.606 175.900 0.019 0.000 1.260 147 Y CA -0.449 57.725 58.100 0.122 0.000 1.425 147 Y CB 1.027 39.573 38.460 0.143 0.000 1.326 147 Y HN 0.603 nan 8.280 nan 0.000 0.580 148 V N 7.413 126.819 119.914 -0.848 0.000 2.663 148 V HA 0.233 4.353 4.120 -0.000 0.000 0.286 148 V C -2.266 173.321 176.094 -0.846 0.000 1.085 148 V CA -1.533 60.337 62.300 -0.717 0.000 0.916 148 V CB 1.559 33.150 31.823 -0.387 0.000 1.039 148 V HN 0.694 nan 8.190 nan 0.000 0.453 149 P HA 0.254 nan 4.420 nan 0.000 0.291 149 P C -2.402 174.738 177.300 -0.268 0.000 1.287 149 P CA -0.645 62.194 63.100 -0.434 0.000 0.767 149 P CB -0.351 31.200 31.700 -0.248 0.000 1.290 150 P HA -0.034 nan 4.420 nan 0.000 0.321 150 P C 0.198 177.425 177.300 -0.122 0.000 1.338 150 P CA 0.275 63.300 63.100 -0.126 0.000 0.764 150 P CB -0.838 30.811 31.700 -0.085 0.000 1.641 151 G N -0.633 108.113 108.800 -0.089 0.000 2.629 151 G HA2 0.166 4.126 3.960 -0.000 0.000 0.332 151 G HA3 0.166 4.126 3.960 -0.000 0.000 0.332 151 G C 0.034 174.877 174.900 -0.094 0.000 0.255 151 G CA 0.704 45.758 45.100 -0.077 0.000 1.157 151 G HN 0.682 nan 8.290 nan 0.000 0.437 152 A N 3.973 126.721 122.820 -0.119 0.000 2.566 152 A HA 0.800 5.120 4.320 -0.000 0.000 0.297 152 A C -2.697 174.783 177.584 -0.173 0.000 1.059 152 A CA -1.400 50.548 52.037 -0.149 0.000 0.691 152 A CB 1.699 20.582 19.000 -0.195 0.000 1.282 152 A HN 0.274 nan 8.150 nan 0.000 0.401 153 P HA 0.327 nan 4.420 nan 0.000 0.264 153 P C -0.760 176.339 177.300 -0.336 0.000 1.236 153 P CA 0.446 63.385 63.100 -0.268 0.000 0.811 153 P CB -0.218 31.247 31.700 -0.391 0.000 0.840 154 I N 6.815 127.233 120.570 -0.253 0.000 2.371 154 I HA 0.214 4.383 4.170 -0.000 0.000 0.290 154 I C -1.784 174.181 176.117 -0.253 0.000 1.028 154 I CA -2.350 58.804 61.300 -0.244 0.000 1.345 154 I CB 0.401 38.329 38.000 -0.120 0.000 1.407 154 I HN 0.181 nan 8.210 nan 0.000 0.501 155 P HA 0.060 nan 4.420 nan 0.000 0.261 155 P C 0.513 177.665 177.300 -0.247 0.000 1.203 155 P CA 0.256 63.106 63.100 -0.417 0.000 0.767 155 P CB 0.786 32.166 31.700 -0.534 0.000 0.785 156 S N 2.491 118.116 115.700 -0.125 0.000 2.374 156 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 156 S C 0.452 175.128 174.600 0.126 0.000 1.037 156 S CA 1.550 59.777 58.200 0.045 0.000 1.024 156 S CB -0.302 62.913 63.200 0.024 0.000 0.861 156 S HN 0.593 nan 8.310 nan 0.000 0.456 157 K N -1.095 119.200 120.400 -0.176 0.000 2.572 157 K HA 0.461 4.781 4.320 -0.000 0.000 0.263 157 K C 0.084 176.444 176.600 -0.401 0.000 0.932 157 K CA -0.736 55.453 56.287 -0.164 0.000 0.838 157 K CB 1.121 33.682 32.500 0.102 0.000 1.366 157 K HN -0.050 nan 8.250 nan 0.000 0.425 158 R N 1.912 122.117 120.500 -0.491 0.000 2.463 158 R HA -0.385 3.955 4.340 -0.000 0.000 0.244 158 R C 0.205 176.150 176.300 -0.591 0.000 0.974 158 R CA 2.842 58.615 56.100 -0.546 0.000 0.280 158 R CB -0.991 29.070 30.300 -0.399 0.000 0.621 158 R HN 1.030 nan 8.270 nan 0.000 0.235 159 N N 1.363 119.862 118.700 -0.334 0.000 3.050 159 N HA 0.064 4.804 4.740 -0.000 0.000 0.289 159 N C -0.819 174.730 175.510 0.066 0.000 1.209 159 N CA 0.544 53.510 53.050 -0.140 0.000 1.154 159 N CB 0.713 39.127 38.487 -0.123 0.000 1.444 159 N HN 0.360 nan 8.380 nan 0.000 0.529 160 D N 0.097 120.646 120.400 0.249 0.000 2.101 160 D HA 0.183 4.823 4.640 -0.000 0.000 0.286 160 D C 0.538 176.982 176.300 0.240 0.000 1.145 160 D CA 1.401 55.481 54.000 0.133 0.000 0.883 160 D CB 0.043 40.782 40.800 -0.102 0.000 0.935 160 D HN 0.499 nan 8.370 nan 0.000 0.313 161 F N -2.749 117.241 119.950 0.067 0.000 3.146 161 F HA 0.311 4.838 4.527 -0.000 0.000 0.395 161 F C 0.844 176.647 175.800 0.004 0.000 1.103 161 F CA -0.129 57.899 58.000 0.046 0.000 0.950 161 F CB -0.451 38.559 39.000 0.017 0.000 1.495 161 F HN -0.008 nan 8.300 nan 0.000 0.521 162 S N -0.959 114.389 115.700 -0.586 0.000 2.562 162 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 162 S C 0.527 174.871 174.600 -0.426 0.000 0.975 162 S CA 0.371 58.191 58.200 -0.634 0.000 0.918 162 S CB -0.808 61.874 63.200 -0.863 0.000 0.772 162 S HN 0.546 nan 8.310 nan 0.000 0.531 163 W N 2.187 123.421 121.300 -0.111 0.000 3.325 163 W HA 0.400 5.060 4.660 -0.000 0.000 0.370 163 W C 1.774 178.331 176.519 0.064 0.000 1.169 163 W CA -0.655 56.675 57.345 -0.026 0.000 1.874 163 W CB -0.222 29.203 29.460 -0.058 0.000 1.076 163 W HN 0.335 nan 8.180 nan 0.000 0.684 164 Q N -0.406 119.510 119.800 0.194 0.000 2.339 164 Q HA -0.002 4.338 4.340 -0.000 0.000 0.205 164 Q C 1.279 177.367 176.000 0.148 0.000 0.925 164 Q CA 0.693 56.606 55.803 0.183 0.000 0.898 164 Q CB 0.087 28.928 28.738 0.171 0.000 1.013 164 Q HN -0.035 nan 8.270 nan 0.000 0.504 165 S N 0.404 116.165 115.700 0.101 0.000 3.549 165 S HA -0.205 4.265 4.470 -0.000 0.000 0.366 165 S C 1.033 175.679 174.600 0.076 0.000 1.012 165 S CA 0.217 58.466 58.200 0.081 0.000 1.141 165 S CB -1.471 61.818 63.200 0.149 0.000 0.910 165 S HN 0.784 nan 8.310 nan 0.000 0.471 166 G N 0.371 109.213 108.800 0.069 0.000 2.499 166 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.221 166 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.221 166 G C 0.786 175.716 174.900 0.050 0.000 1.109 166 G CA 1.484 46.622 45.100 0.063 0.000 0.749 166 G HN 0.768 nan 8.290 nan 0.000 0.568 167 T N -1.534 113.046 114.554 0.044 0.000 3.855 167 T HA 0.319 4.669 4.350 -0.000 0.000 0.313 167 T C -0.423 174.298 174.700 0.035 0.000 0.938 167 T CA -0.547 61.576 62.100 0.038 0.000 1.011 167 T CB -0.468 68.417 68.868 0.028 0.000 1.188 167 T HN 0.223 nan 8.240 nan 0.000 0.477 168 N N 0.540 119.269 118.700 0.048 0.000 2.509 168 N HA 0.630 5.370 4.740 -0.000 0.000 0.280 168 N C -1.370 174.216 175.510 0.126 0.000 1.306 168 N CA -0.875 52.208 53.050 0.056 0.000 0.782 168 N CB 1.708 40.193 38.487 -0.004 0.000 1.493 168 N HN 0.185 nan 8.380 nan 0.000 0.498 169 M N 1.394 121.104 119.600 0.183 0.000 2.268 169 M HA 0.495 4.975 4.480 -0.000 0.000 0.344 169 M C -1.432 175.064 176.300 0.327 0.000 1.106 169 M CA -0.247 55.209 55.300 0.261 0.000 1.010 169 M CB 0.714 33.492 32.600 0.296 0.000 1.649 169 M HN 0.533 nan 8.290 nan 0.000 0.443 170 S N 6.634 122.550 115.700 0.360 0.000 2.672 170 S HA 0.547 5.017 4.470 -0.000 0.000 0.291 170 S C -0.619 174.321 174.600 0.566 0.000 1.145 170 S CA -0.794 57.700 58.200 0.491 0.000 1.013 170 S CB 1.687 65.229 63.200 0.571 0.000 1.017 170 S HN 0.828 nan 8.310 nan 0.000 0.487 171 I N 2.752 123.633 120.570 0.518 0.000 2.437 171 I HA 0.659 4.829 4.170 -0.000 0.000 0.298 171 I C -1.707 174.773 176.117 0.604 0.000 0.984 171 I CA -0.844 60.717 61.300 0.435 0.000 1.214 171 I CB 0.637 38.704 38.000 0.112 0.000 1.365 171 I HN 0.449 nan 8.210 nan 0.000 0.469 172 F N 6.587 126.659 119.950 0.203 0.000 2.482 172 F HA 0.435 4.962 4.527 -0.000 0.000 0.331 172 F C -0.807 175.178 175.800 0.308 0.000 1.115 172 F CA -0.700 57.457 58.000 0.261 0.000 0.955 172 F CB 1.502 40.621 39.000 0.198 0.000 1.136 172 F HN 0.539 nan 8.300 nan 0.000 0.452 173 W N 6.392 127.805 121.300 0.188 0.000 2.957 173 W HA 0.554 5.214 4.660 -0.000 0.000 0.336 173 W C -1.777 174.785 176.519 0.072 0.000 1.087 173 W CA -0.912 56.491 57.345 0.097 0.000 1.235 173 W CB 1.378 30.852 29.460 0.024 0.000 1.399 173 W HN 0.589 nan 8.180 nan 0.000 0.480 174 Q N 5.419 125.215 119.800 -0.008 0.000 2.331 174 Q HA 0.230 4.570 4.340 -0.000 0.000 0.267 174 Q C -0.463 175.120 176.000 -0.695 0.000 1.006 174 Q CA -0.787 54.906 55.803 -0.183 0.000 0.818 174 Q CB 1.486 30.195 28.738 -0.049 0.000 1.276 174 Q HN 0.669 nan 8.270 nan 0.000 0.450 175 H N 2.503 121.150 119.070 -0.706 0.000 3.232 175 H HA -0.064 4.492 4.556 -0.000 0.000 0.276 175 H C 0.538 175.582 175.328 -0.475 0.000 0.882 175 H CA 2.268 57.927 56.048 -0.649 0.000 1.415 175 H CB 0.049 29.700 29.762 -0.185 0.000 1.405 175 H HN 1.032 nan 8.280 nan 0.000 0.543 176 G N 4.147 112.502 108.800 -0.741 0.000 3.038 176 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.197 176 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.197 176 G C -0.254 174.342 174.900 -0.506 0.000 1.925 176 G CA -0.282 44.492 45.100 -0.543 0.000 1.405 176 G HN 0.588 nan 8.290 nan 0.000 0.524 177 Q N 2.889 122.381 119.800 -0.512 0.000 2.326 177 Q HA 0.314 4.654 4.340 -0.000 0.000 0.314 177 Q C -1.709 173.977 176.000 -0.522 0.000 1.091 177 Q CA -0.613 54.936 55.803 -0.425 0.000 0.974 177 Q CB 0.066 28.590 28.738 -0.358 0.000 1.220 177 Q HN 0.439 nan 8.270 nan 0.000 0.398 178 P HA -0.023 nan 4.420 nan 0.000 0.273 178 P C -0.557 176.626 177.300 -0.195 0.000 1.258 178 P CA -0.041 62.881 63.100 -0.296 0.000 0.802 178 P CB 0.252 31.904 31.700 -0.079 0.000 1.040 179 F N -0.005 120.012 119.950 0.113 0.000 2.541 179 F HA 0.177 4.704 4.527 -0.000 0.000 0.378 179 F C -1.287 174.587 175.800 0.123 0.000 1.068 179 F CA -1.421 56.707 58.000 0.212 0.000 1.199 179 F CB -1.196 37.879 39.000 0.124 0.000 1.091 179 F HN 0.131 nan 8.300 nan 0.000 0.555 180 P HA 0.137 nan 4.420 nan 0.000 0.269 180 P C -0.580 176.713 177.300 -0.012 0.000 1.209 180 P CA -0.355 62.781 63.100 0.061 0.000 0.776 180 P CB 0.811 32.459 31.700 -0.088 0.000 0.876 181 R N 3.269 123.753 120.500 -0.027 0.000 2.745 181 R HA 0.264 4.604 4.340 -0.000 0.000 0.290 181 R C -1.252 175.160 176.300 0.186 0.000 1.260 181 R CA -0.346 55.787 56.100 0.055 0.000 1.045 181 R CB 0.465 30.824 30.300 0.098 0.000 1.257 181 R HN 0.390 nan 8.270 nan 0.000 0.400 182 F N 0.335 120.325 119.950 0.066 0.000 2.697 182 F HA 0.802 5.329 4.527 -0.000 0.000 0.386 182 F C -0.334 175.501 175.800 0.058 0.000 1.154 182 F CA -1.691 56.348 58.000 0.065 0.000 1.108 182 F CB 0.232 39.273 39.000 0.068 0.000 1.429 182 F HN 0.310 nan 8.300 nan 0.000 0.509 183 S N -0.330 115.426 115.700 0.092 0.000 2.911 183 S HA 0.906 5.376 4.470 -0.000 0.000 0.319 183 S C -1.021 173.490 174.600 -0.147 0.000 1.154 183 S CA -0.881 57.308 58.200 -0.019 0.000 0.857 183 S CB 2.321 65.555 63.200 0.056 0.000 1.279 183 S HN 0.622 nan 8.310 nan 0.000 0.593 184 I N 1.110 121.648 120.570 -0.054 0.000 2.688 184 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 184 I C -3.027 173.098 176.117 0.015 0.000 1.707 184 I CA -1.387 59.864 61.300 -0.081 0.000 1.043 184 I CB 2.608 40.485 38.000 -0.206 0.000 1.540 184 I HN 0.420 nan 8.210 nan 0.000 0.463 185 P HA 0.079 nan 4.420 nan 0.000 0.288 185 P C -0.555 176.798 177.300 0.088 0.000 1.291 185 P CA -0.145 63.015 63.100 0.101 0.000 0.766 185 P CB 0.416 32.176 31.700 0.100 0.000 1.242 186 F N 0.351 120.288 119.950 -0.021 0.000 2.502 186 F HA 0.144 4.671 4.527 -0.000 0.000 0.371 186 F C 0.371 176.115 175.800 -0.093 0.000 1.083 186 F CA 0.045 57.964 58.000 -0.136 0.000 1.174 186 F CB -0.466 38.407 39.000 -0.211 0.000 1.096 186 F HN 0.051 nan 8.300 nan 0.000 0.545 187 L N 3.647 124.443 121.223 -0.712 0.000 2.338 187 L HA 0.167 4.507 4.340 -0.000 0.000 0.202 187 L C 1.866 178.294 176.870 -0.737 0.000 1.208 187 L CA 0.286 54.857 54.840 -0.450 0.000 2.369 187 L CB -1.309 40.636 42.059 -0.189 0.000 2.113 187 L HN 0.801 nan 8.230 nan 0.000 1.047 188 S N -1.079 114.359 115.700 -0.436 0.000 4.138 188 S HA -0.333 4.136 4.470 -0.000 0.000 0.574 188 S C 0.432 174.968 174.600 -0.107 0.000 1.895 188 S CA 2.210 60.261 58.200 -0.248 0.000 4.239 188 S CB -0.927 61.955 63.200 -0.529 0.000 0.264 188 S HN 0.677 nan 8.310 nan 0.000 0.489 189 I N -1.915 118.645 120.570 -0.016 0.000 1.897 189 I HA 0.499 4.669 4.170 -0.000 0.000 0.306 189 I C -0.494 175.699 176.117 0.126 0.000 0.677 189 I CA 0.336 61.674 61.300 0.064 0.000 2.788 189 I CB -0.386 37.635 38.000 0.036 0.000 1.760 189 I HN 0.780 nan 8.210 nan 0.000 0.481 190 A N 1.083 123.944 122.820 0.069 0.000 2.371 190 A HA 0.487 4.807 4.320 -0.000 0.000 0.257 190 A C 1.398 178.966 177.584 -0.027 0.000 1.089 190 A CA 0.573 52.608 52.037 -0.003 0.000 0.794 190 A CB 0.188 19.151 19.000 -0.063 0.000 1.029 190 A HN 1.051 nan 8.150 nan 0.000 0.488 191 S N 0.497 116.079 115.700 -0.197 0.000 2.909 191 S HA -0.293 4.177 4.470 -0.000 0.000 0.378 191 S C 0.863 175.107 174.600 -0.594 0.000 1.526 191 S CA 2.237 60.179 58.200 -0.430 0.000 1.041 191 S CB -1.610 61.322 63.200 -0.447 0.000 1.174 191 S HN 2.599 nan 8.310 nan 0.000 0.456 192 A N -0.913 121.700 122.820 -0.345 0.000 2.610 192 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 192 A C -1.409 176.132 177.584 -0.072 0.000 1.086 192 A CA -0.862 51.058 52.037 -0.195 0.000 0.677 192 A CB 0.440 19.228 19.000 -0.354 0.000 1.278 192 A HN 0.264 nan 8.150 nan 0.000 0.414 193 Y N 0.445 120.823 120.300 0.130 0.000 2.436 193 Y HA 0.315 4.865 4.550 -0.000 0.000 0.336 193 Y C -0.146 175.807 175.900 0.089 0.000 1.049 193 Y CA -0.046 58.074 58.100 0.033 0.000 1.294 193 Y CB -0.067 38.391 38.460 -0.003 0.000 1.179 193 Y HN 0.475 nan 8.280 nan 0.000 0.520 194 Y N 4.003 124.459 120.300 0.259 0.000 2.697 194 Y HA -0.038 4.512 4.550 -0.000 0.000 0.349 194 Y C 1.242 177.228 175.900 0.144 0.000 1.120 194 Y CA -0.090 58.142 58.100 0.220 0.000 1.468 194 Y CB 0.414 38.908 38.460 0.057 0.000 1.182 194 Y HN 0.602 nan 8.280 nan 0.000 0.525 195 M N 3.402 123.201 119.600 0.332 0.000 2.659 195 M HA 0.107 4.587 4.480 -0.000 0.000 0.243 195 M C -1.029 174.969 176.300 -0.503 0.000 1.111 195 M CA 0.590 55.891 55.300 0.003 0.000 1.070 195 M CB -1.001 31.699 32.600 0.167 0.000 1.525 195 M HN 0.498 nan 8.290 nan 0.000 0.517 196 F N -2.669 117.439 119.950 0.263 0.000 3.194 196 F HA 0.401 4.928 4.527 -0.000 0.000 0.327 196 F C -1.148 174.825 175.800 0.288 0.000 1.141 196 F CA -1.581 56.546 58.000 0.211 0.000 0.862 196 F CB 0.900 39.997 39.000 0.162 0.000 1.447 196 F HN -0.208 nan 8.300 nan 0.000 0.479 197 Y N 0.751 121.228 120.300 0.294 0.000 2.583 197 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 197 Y C -1.572 174.465 175.900 0.229 0.000 1.185 197 Y CA -1.932 56.230 58.100 0.104 0.000 1.107 197 Y CB 1.805 40.198 38.460 -0.111 0.000 1.344 197 Y HN 0.614 nan 8.280 nan 0.000 0.463 198 D N 1.983 122.699 120.400 0.526 0.000 2.891 198 D HA 0.491 5.131 4.640 -0.000 0.000 0.332 198 D C -0.097 176.175 176.300 -0.047 0.000 1.369 198 D CA 0.445 54.592 54.000 0.244 0.000 0.827 198 D CB 0.158 41.089 40.800 0.219 0.000 1.141 198 D HN 0.778 nan 8.370 nan 0.000 0.464 199 G N -0.550 107.892 108.800 -0.595 0.000 2.714 199 G HA2 0.566 4.526 3.960 -0.000 0.000 0.292 199 G HA3 0.566 4.526 3.960 -0.000 0.000 0.292 199 G C -1.451 173.181 174.900 -0.447 0.000 1.308 199 G CA -0.469 44.268 45.100 -0.605 0.000 0.964 199 G HN 0.014 nan 8.290 nan 0.000 0.484 200 Y N -1.491 118.575 120.300 -0.391 0.000 2.634 200 Y HA 0.391 4.941 4.550 -0.000 0.000 0.340 200 Y C 0.927 176.755 175.900 -0.119 0.000 1.058 200 Y CA -1.007 56.982 58.100 -0.185 0.000 1.081 200 Y CB 1.733 40.111 38.460 -0.138 0.000 1.295 200 Y HN 0.559 nan 8.280 nan 0.000 0.487 201 D N -0.132 120.325 120.400 0.096 0.000 2.117 201 D HA 0.227 4.867 4.640 -0.000 0.000 0.198 201 D C 0.707 177.043 176.300 0.060 0.000 0.982 201 D CA 2.096 56.130 54.000 0.057 0.000 0.828 201 D CB 0.256 41.080 40.800 0.040 0.000 0.967 201 D HN 0.730 nan 8.370 nan 0.000 0.464 202 G N -1.229 107.614 108.800 0.072 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 -0.920 173.975 174.900 -0.008 0.000 1.280 202 G CA -0.533 44.583 45.100 0.026 0.000 0.837 202 G HN -0.134 nan 8.290 nan 0.000 0.482 203 D N -0.281 120.096 120.400 -0.038 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 -0.047 0.000 0.970 203 D CA 0.256 54.215 54.000 -0.067 0.000 0.889 203 D CB 0.070 40.837 40.800 -0.056 0.000 0.912 203 D HN 0.348 nan 8.370 nan 0.000 0.524 204 N N 0.414 119.105 118.700 -0.016 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 -0.001 0.000 0.909 204 N CB 0.542 39.035 38.487 0.010 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 4.385 4.350 -0.000 0.000 0.252 205 T C 0.037 174.754 174.700 0.028 0.000 1.103 205 T CA 0.433 62.536 62.100 0.005 0.000 0.977 205 T CB -0.243 68.619 68.868 -0.010 0.000 1.044 205 T HN 0.501 nan 8.240 nan 0.000 0.589 206 S N -0.538 115.185 115.700 0.038 0.000 3.067 206 S HA 0.248 4.718 4.470 -0.000 0.000 0.253 206 S C 0.246 174.875 174.600 0.049 0.000 0.942 206 S CA -0.573 57.650 58.200 0.037 0.000 1.197 206 S CB 0.761 63.971 63.200 0.017 0.000 1.143 206 S HN 0.251 nan 8.310 nan 0.000 0.638 207 S N 2.265 118.017 115.700 0.086 0.000 2.632 207 S HA 0.382 4.852 4.470 -0.000 0.000 0.267 207 S C 0.286 174.953 174.600 0.111 0.000 1.276 207 S CA -0.429 57.831 58.200 0.100 0.000 0.998 207 S CB 0.623 63.896 63.200 0.122 0.000 0.953 207 S HN 0.299 nan 8.310 nan 0.000 0.547 208 K N 1.233 121.659 120.400 0.044 0.000 2.237 208 K HA 0.272 4.592 4.320 -0.000 0.000 0.270 208 K C -1.161 175.352 176.600 -0.145 0.000 1.015 208 K CA -0.255 56.007 56.287 -0.042 0.000 0.949 208 K CB 0.556 33.023 32.500 -0.055 0.000 0.976 208 K HN 0.585 nan 8.250 nan 0.000 0.472 209 Y N -0.093 119.920 120.300 -0.479 0.000 2.287 209 Y HA 0.470 5.020 4.550 -0.000 0.000 0.325 209 Y C -0.739 174.850 175.900 -0.517 0.000 1.139 209 Y CA -0.480 57.084 58.100 -0.892 0.000 1.167 209 Y CB 1.176 38.519 38.460 -1.861 0.000 1.158 209 Y HN 0.800 nan 8.280 nan 0.000 0.434 210 G N 1.777 110.292 108.800 -0.475 0.000 2.336 210 G HA2 0.293 4.253 3.960 -0.000 0.000 0.300 210 G HA3 0.293 4.253 3.960 -0.000 0.000 0.300 210 G C -1.139 173.669 174.900 -0.153 0.000 1.375 210 G CA -0.411 44.434 45.100 -0.424 0.000 0.885 210 G HN 1.079 nan 8.290 nan 0.000 0.599 211 S N -0.398 115.247 115.700 -0.091 0.000 4.053 211 S HA 0.342 4.812 4.470 -0.000 0.000 0.184 211 S C 1.077 175.461 174.600 -0.359 0.000 1.324 211 S CA 0.490 58.644 58.200 -0.077 0.000 0.956 211 S CB 0.093 63.253 63.200 -0.067 0.000 1.503 211 S HN 2.149 nan 8.310 nan 0.000 0.440 212 V N -2.471 117.257 119.914 -0.311 0.000 3.623 212 V HA 0.304 4.424 4.120 -0.000 0.000 0.283 212 V C 0.574 176.579 176.094 -0.148 0.000 1.643 212 V CA -0.110 61.929 62.300 -0.435 0.000 1.121 212 V CB -0.204 31.365 31.823 -0.423 0.000 0.933 212 V HN 0.348 nan 8.190 nan 0.000 0.420 213 V N 1.532 121.415 119.914 -0.051 0.000 2.795 213 V HA 0.040 4.160 4.120 -0.000 0.000 0.243 213 V C 2.466 178.617 176.094 0.095 0.000 1.069 213 V CA 2.569 64.889 62.300 0.034 0.000 1.089 213 V CB 0.882 32.737 31.823 0.054 0.000 0.756 213 V HN 0.769 nan 8.190 nan 0.000 0.471 214 T N -1.040 113.585 114.554 0.118 0.000 3.069 214 T HA 0.155 4.505 4.350 -0.000 0.000 0.252 214 T C 0.351 175.104 174.700 0.088 0.000 1.053 214 T CA -0.164 62.006 62.100 0.117 0.000 0.964 214 T CB -0.501 68.426 68.868 0.099 0.000 1.005 214 T HN 0.614 nan 8.240 nan 0.000 0.532 215 N N 1.436 120.133 118.700 -0.005 0.000 2.577 215 N HA 0.368 5.108 4.740 -0.000 0.000 0.275 215 N C -1.865 173.578 175.510 -0.112 0.000 1.091 215 N CA -0.601 52.404 53.050 -0.075 0.000 0.843 215 N CB 1.666 40.064 38.487 -0.149 0.000 1.295 215 N HN 0.118 nan 8.380 nan 0.000 0.530 216 D N 2.757 123.104 120.400 -0.088 0.000 2.968 216 D HA 0.108 4.748 4.640 -0.000 0.000 0.301 216 D C 0.019 176.266 176.300 -0.089 0.000 1.226 216 D CA -0.336 53.608 54.000 -0.094 0.000 0.746 216 D CB 0.513 41.273 40.800 -0.068 0.000 1.278 216 D HN 0.409 nan 8.370 nan 0.000 0.544 217 M N 1.199 120.739 119.600 -0.101 0.000 3.484 217 M HA 0.325 4.805 4.480 -0.000 0.000 0.196 217 M C 1.117 177.409 176.300 -0.014 0.000 1.359 217 M CA -0.068 55.204 55.300 -0.047 0.000 1.510 217 M CB -0.817 31.743 32.600 -0.066 0.000 1.284 217 M HN 0.311 nan 8.290 nan 0.000 0.463 218 G N 1.625 110.368 108.800 -0.096 0.000 2.740 218 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.250 218 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.250 218 G C -0.214 174.599 174.900 -0.145 0.000 1.358 218 G CA 0.047 45.050 45.100 -0.162 0.000 0.897 218 G HN 0.735 nan 8.290 nan 0.000 0.567 219 T N -2.443 112.004 114.554 -0.178 0.000 2.930 219 T HA 0.717 5.067 4.350 -0.000 0.000 0.290 219 T C -0.032 174.653 174.700 -0.024 0.000 1.052 219 T CA -0.030 62.001 62.100 -0.114 0.000 1.017 219 T CB 1.804 70.597 68.868 -0.125 0.000 1.137 219 T HN 2.012 nan 8.240 nan 0.000 0.511 220 I N 0.701 121.350 120.570 0.131 0.000 2.418 220 I HA 0.702 4.872 4.170 -0.000 0.000 0.287 220 I C -1.144 175.111 176.117 0.230 0.000 1.008 220 I CA -0.698 60.761 61.300 0.265 0.000 1.104 220 I CB 0.877 39.146 38.000 0.449 0.000 1.264 220 I HN 0.785 nan 8.210 nan 0.000 0.438 221 C N 4.838 124.244 119.300 0.176 0.000 2.329 221 C HA 0.679 5.139 4.460 -0.000 0.000 0.329 221 C C 0.876 176.105 174.990 0.398 0.000 1.275 221 C CA -0.296 58.876 59.018 0.257 0.000 1.726 221 C CB 0.599 28.374 27.740 0.058 0.000 2.291 221 C HN 0.927 nan 8.230 nan 0.000 0.514 222 S N 0.930 116.859 115.700 0.381 0.000 2.566 222 S HA 0.848 5.318 4.470 -0.000 0.000 0.277 222 S C -0.324 174.364 174.600 0.148 0.000 1.150 222 S CA -0.419 57.846 58.200 0.107 0.000 1.032 222 S CB 0.673 63.782 63.200 -0.153 0.000 1.157 222 S HN 0.948 nan 8.310 nan 0.000 0.507 223 R N 0.251 120.596 120.500 -0.257 0.000 7.668 223 R HA 0.041 4.381 4.340 -0.000 0.000 0.247 223 R C -2.061 173.966 176.300 -0.455 0.000 0.843 223 R CA -0.166 55.650 56.100 -0.474 0.000 1.897 223 R CB -0.911 28.607 30.300 -1.304 0.000 1.140 223 R HN 0.617 nan 8.270 nan 0.000 0.926 224 I N 7.268 127.637 120.570 -0.335 0.000 2.287 224 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 224 I C 0.861 176.865 176.117 -0.189 0.000 1.069 224 I CA -0.688 60.479 61.300 -0.222 0.000 1.237 224 I CB 0.956 38.888 38.000 -0.113 0.000 1.418 224 I HN 0.649 nan 8.210 nan 0.000 0.481 225 V N 5.962 125.758 119.914 -0.197 0.000 2.227 225 V HA -0.310 3.810 4.120 -0.000 0.000 0.165 225 V C 2.120 178.211 176.094 -0.005 0.000 0.831 225 V CA 2.414 64.636 62.300 -0.130 0.000 1.139 225 V CB -1.533 30.247 31.823 -0.072 0.000 0.708 225 V HN 0.975 nan 8.190 nan 0.000 0.469 226 T N -2.880 111.712 114.554 0.063 0.000 8.890 226 T HA -0.443 3.906 4.350 -0.000 0.000 0.417 226 T C 0.601 175.386 174.700 0.142 0.000 1.454 226 T CA 2.346 64.520 62.100 0.122 0.000 2.469 226 T CB -1.258 67.696 68.868 0.143 0.000 2.990 226 T HN 1.137 nan 8.240 nan 0.000 1.274 227 E N 0.235 120.539 120.200 0.174 0.000 3.584 227 E HA -0.135 4.215 4.350 -0.000 0.000 0.209 227 E C -0.278 176.709 176.600 0.645 0.000 1.368 227 E CA 1.095 57.687 56.400 0.319 0.000 2.057 227 E CB -0.933 28.874 29.700 0.179 0.000 2.089 227 E HN 0.813 nan 8.360 nan 0.000 0.540 228 K N 0.895 121.574 120.400 0.465 0.000 2.326 228 K HA 0.228 4.548 4.320 -0.000 0.000 0.275 228 K C -0.445 175.892 176.600 -0.437 0.000 1.018 228 K CA 0.347 56.544 56.287 -0.151 0.000 0.962 228 K CB 0.649 33.078 32.500 -0.118 0.000 0.953 228 K HN 0.311 nan 8.250 nan 0.000 0.475 229 Q N 1.951 121.003 119.800 -1.247 0.000 2.587 229 Q HA 0.176 4.516 4.340 -0.000 0.000 0.293 229 Q C -0.137 175.298 176.000 -0.941 0.000 1.083 229 Q CA -0.860 54.395 55.803 -0.913 0.000 0.792 229 Q CB 1.933 30.308 28.738 -0.605 0.000 1.484 229 Q HN 0.589 nan 8.270 nan 0.000 0.446 230 K N 0.269 120.416 120.400 -0.422 0.000 2.035 230 K HA 0.128 4.448 4.320 -0.000 0.000 0.213 230 K C 0.297 176.833 176.600 -0.106 0.000 1.027 230 K CA 0.250 56.399 56.287 -0.230 0.000 0.950 230 K CB 0.052 32.479 32.500 -0.121 0.000 0.790 230 K HN 0.304 nan 8.250 nan 0.000 0.448 231 L N 2.844 124.044 121.223 -0.038 0.000 2.462 231 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 231 L C 0.609 177.557 176.870 0.130 0.000 1.166 231 L CA 0.670 55.530 54.840 0.033 0.000 0.880 231 L CB 0.522 42.592 42.059 0.018 0.000 1.142 231 L HN 0.387 nan 8.230 nan 0.000 0.473 232 S N 2.237 118.024 115.700 0.145 0.000 2.598 232 S HA 0.555 5.025 4.470 -0.000 0.000 0.256 232 S C -0.045 174.595 174.600 0.066 0.000 1.350 232 S CA -0.366 57.921 58.200 0.145 0.000 0.984 232 S CB 0.944 64.163 63.200 0.033 0.000 0.930 232 S HN 0.506 nan 8.310 nan 0.000 0.577 233 V N -1.165 118.743 119.914 -0.010 0.000 3.253 233 V HA 0.901 5.021 4.120 -0.000 0.000 0.300 233 V C -0.963 175.079 176.094 -0.086 0.000 1.398 233 V CA -0.890 61.388 62.300 -0.036 0.000 1.067 233 V CB 1.434 33.247 31.823 -0.017 0.000 1.102 233 V HN 0.751 nan 8.190 nan 0.000 0.455 234 V N 1.425 121.295 119.914 -0.074 0.000 2.817 234 V HA 0.813 4.933 4.120 -0.000 0.000 0.303 234 V C -1.645 174.399 176.094 -0.083 0.000 1.151 234 V CA -0.244 62.002 62.300 -0.089 0.000 0.929 234 V CB 1.691 33.467 31.823 -0.078 0.000 1.030 234 V HN 0.921 nan 8.190 nan 0.000 0.427 235 I N 4.644 125.151 120.570 -0.105 0.000 2.740 235 I HA 0.764 4.934 4.170 -0.000 0.000 0.303 235 I C 0.003 176.038 176.117 -0.137 0.000 1.044 235 I CA -0.348 60.884 61.300 -0.113 0.000 1.064 235 I CB 2.303 40.222 38.000 -0.135 0.000 1.249 235 I HN 0.743 nan 8.210 nan 0.000 0.433 236 T N 1.728 116.203 114.554 -0.132 0.000 3.103 236 T HA 0.244 4.594 4.350 -0.000 0.000 0.352 236 T C -0.637 173.969 174.700 -0.156 0.000 1.048 236 T CA -0.519 61.472 62.100 -0.183 0.000 1.175 236 T CB 0.218 68.992 68.868 -0.156 0.000 1.029 236 T HN 0.731 nan 8.240 nan 0.000 0.498 237 T N 4.851 119.297 114.554 -0.180 0.000 2.875 237 T HA 0.292 4.642 4.350 -0.000 0.000 0.307 237 T C 0.345 174.959 174.700 -0.143 0.000 1.013 237 T CA -0.400 61.644 62.100 -0.093 0.000 0.970 237 T CB -0.247 68.642 68.868 0.034 0.000 0.986 237 T HN 0.676 nan 8.240 nan 0.000 0.536 238 H N 3.590 122.600 119.070 -0.100 0.000 2.801 238 H HA 0.347 4.903 4.556 -0.000 0.000 0.377 238 H C 0.068 175.316 175.328 -0.133 0.000 1.304 238 H CA 0.349 56.307 56.048 -0.149 0.000 1.451 238 H CB 0.732 30.471 29.762 -0.038 0.000 1.474 238 H HN 0.564 nan 8.280 nan 0.000 0.620 239 I N 1.570 122.067 120.570 -0.122 0.000 2.607 239 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 239 I C -1.260 174.666 176.117 -0.318 0.000 1.129 239 I CA -0.352 60.882 61.300 -0.110 0.000 1.042 239 I CB 1.587 39.510 38.000 -0.129 0.000 1.242 239 I HN 0.368 nan 8.210 nan 0.000 0.421 240 Y N 4.455 124.793 120.300 0.063 0.000 2.536 240 Y HA 0.557 5.107 4.550 -0.000 0.000 0.347 240 Y C -0.282 175.712 175.900 0.155 0.000 1.000 240 Y CA -0.598 57.545 58.100 0.072 0.000 1.051 240 Y CB 1.836 40.300 38.460 0.006 0.000 1.259 240 Y HN 0.429 nan 8.280 nan 0.000 0.468 241 H N 2.643 121.835 119.070 0.204 0.000 2.865 241 H HA 0.464 5.020 4.556 -0.000 0.000 0.362 241 H C -1.798 173.615 175.328 0.143 0.000 1.114 241 H CA -0.852 55.291 56.048 0.157 0.000 1.208 241 H CB 2.205 32.038 29.762 0.118 0.000 1.727 241 H HN 0.763 nan 8.280 nan 0.000 0.534 242 K N 3.007 123.086 120.400 -0.535 0.000 2.422 242 K HA 0.659 4.979 4.320 -0.000 0.000 0.251 242 K C -1.581 174.700 176.600 -0.532 0.000 0.933 242 K CA -0.759 55.292 56.287 -0.393 0.000 0.798 242 K CB 1.884 34.280 32.500 -0.173 0.000 1.238 242 K HN 0.577 nan 8.250 nan 0.000 0.428 243 A N 4.518 127.143 122.820 -0.326 0.000 2.253 243 A HA 0.366 4.686 4.320 -0.000 0.000 0.316 243 A C -1.056 176.427 177.584 -0.167 0.000 1.327 243 A CA -0.681 51.221 52.037 -0.226 0.000 0.917 243 A CB 0.085 18.782 19.000 -0.506 0.000 1.162 243 A HN 0.724 nan 8.150 nan 0.000 0.535 244 K N 1.978 122.289 120.400 -0.148 0.000 2.292 244 K HA 0.602 4.922 4.320 -0.000 0.000 0.257 244 K C -0.817 175.546 176.600 -0.395 0.000 0.940 244 K CA -0.797 55.293 56.287 -0.329 0.000 0.811 244 K CB 0.796 32.983 32.500 -0.522 0.000 1.120 244 K HN 0.819 nan 8.250 nan 0.000 0.428 245 H N -1.241 117.876 119.070 0.078 0.000 3.004 245 H HA -0.177 4.379 4.556 -0.000 0.000 0.311 245 H C -0.573 174.828 175.328 0.122 0.000 1.311 245 H CA 0.519 56.615 56.048 0.080 0.000 1.182 245 H CB -1.747 28.067 29.762 0.088 0.000 1.400 245 H HN 0.880 nan 8.280 nan 0.000 0.432 246 T N -0.013 114.638 114.554 0.162 0.000 2.909 246 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 246 T C 0.300 175.019 174.700 0.031 0.000 1.005 246 T CA -0.647 61.545 62.100 0.153 0.000 1.084 246 T CB 1.262 70.129 68.868 -0.002 0.000 0.975 246 T HN 0.313 nan 8.240 nan 0.000 0.509 247 K N 2.141 122.566 120.400 0.041 0.000 2.307 247 K HA 0.733 5.053 4.320 -0.000 0.000 0.263 247 K C -0.896 175.330 176.600 -0.624 0.000 0.973 247 K CA -0.398 55.749 56.287 -0.232 0.000 0.846 247 K CB 1.758 34.010 32.500 -0.413 0.000 1.100 247 K HN 0.803 nan 8.250 nan 0.000 0.438 248 A N 3.162 125.449 122.820 -0.888 0.000 2.486 248 A HA 0.663 4.983 4.320 -0.000 0.000 0.300 248 A C -0.962 176.227 177.584 -0.658 0.000 1.048 248 A CA -0.820 50.809 52.037 -0.681 0.000 0.696 248 A CB 0.738 19.159 19.000 -0.965 0.000 1.278 248 A HN 0.748 nan 8.150 nan 0.000 0.405 249 W N 0.167 121.483 121.300 0.025 0.000 4.462 249 W HA 0.338 4.998 4.660 -0.000 0.000 0.607 249 W C -0.359 176.298 176.519 0.229 0.000 3.451 249 W CA -0.069 57.366 57.345 0.150 0.000 1.143 249 W CB -0.221 29.386 29.460 0.245 0.000 2.136 249 W HN 0.743 nan 8.180 nan 0.000 0.356 250 C N 2.537 122.142 119.300 0.508 0.000 2.351 250 C HA 0.463 4.923 4.460 -0.000 0.000 0.326 250 C C -1.868 173.323 174.990 0.335 0.000 1.272 250 C CA -1.619 57.615 59.018 0.360 0.000 1.650 250 C CB 0.679 28.589 27.740 0.284 0.000 2.257 250 C HN 0.004 nan 8.230 nan 0.000 0.505 251 P HA 0.293 nan 4.420 nan 0.000 0.271 251 P C -0.389 177.003 177.300 0.155 0.000 1.244 251 P CA 0.001 63.298 63.100 0.328 0.000 0.793 251 P CB 0.587 32.454 31.700 0.279 0.000 0.984 252 R N -0.053 120.487 120.500 0.066 0.000 2.728 252 R HA 0.371 4.711 4.340 -0.000 0.000 0.274 252 R C -3.076 173.219 176.300 -0.008 0.000 1.030 252 R CA -1.759 54.357 56.100 0.027 0.000 0.876 252 R CB 0.920 31.239 30.300 0.030 0.000 1.259 252 R HN 0.174 nan 8.270 nan 0.000 0.468 253 P HA 0.171 nan 4.420 nan 0.000 0.265 253 P C -2.392 174.911 177.300 0.005 0.000 1.193 253 P CA -0.730 62.362 63.100 -0.013 0.000 0.765 253 P CB -0.132 31.555 31.700 -0.021 0.000 0.823 254 P HA 0.144 nan 4.420 nan 0.000 0.272 254 P C -0.173 177.140 177.300 0.022 0.000 1.254 254 P CA -0.123 62.993 63.100 0.027 0.000 0.795 254 P CB 0.640 32.349 31.700 0.015 0.000 1.022 255 R N 0.637 121.154 120.500 0.029 0.000 2.247 255 R HA 0.473 4.813 4.340 -0.000 0.000 0.329 255 R C 0.574 176.805 176.300 -0.116 0.000 1.014 255 R CA -0.296 55.779 56.100 -0.040 0.000 0.907 255 R CB 0.290 30.553 30.300 -0.061 0.000 1.146 255 R HN 0.512 nan 8.270 nan 0.000 0.499 256 A N 4.314 127.068 122.820 -0.111 0.000 2.081 256 A HA 0.129 4.449 4.320 -0.000 0.000 0.214 256 A C 0.468 177.970 177.584 -0.137 0.000 1.158 256 A CA 0.305 52.278 52.037 -0.107 0.000 0.724 256 A CB 0.583 19.530 19.000 -0.088 0.000 0.826 256 A HN 0.393 nan 8.150 nan 0.000 0.463 257 V N 2.044 121.854 119.914 -0.174 0.000 2.539 257 V HA 0.302 4.422 4.120 -0.000 0.000 0.292 257 V C -2.465 173.497 176.094 -0.219 0.000 1.045 257 V CA -2.032 60.176 62.300 -0.153 0.000 0.945 257 V CB 1.405 33.152 31.823 -0.127 0.000 0.993 257 V HN 0.181 nan 8.190 nan 0.000 0.464 258 P HA 0.108 nan 4.420 nan 0.000 0.264 258 P C -0.787 176.470 177.300 -0.072 0.000 1.193 258 P CA 0.077 63.102 63.100 -0.125 0.000 0.763 258 P CB 0.060 31.748 31.700 -0.021 0.000 0.810 259 Y N 0.821 121.161 120.300 0.066 0.000 2.321 259 Y HA 0.073 4.623 4.550 -0.000 0.000 0.353 259 Y C 2.262 178.195 175.900 0.056 0.000 1.276 259 Y CA 0.230 58.377 58.100 0.078 0.000 1.545 259 Y CB -0.523 37.981 38.460 0.074 0.000 1.377 259 Y HN 0.302 nan 8.280 nan 0.000 0.650 260 T N -1.596 113.121 114.554 0.271 0.000 2.923 260 T HA 0.109 4.459 4.350 -0.000 0.000 0.180 260 T C 0.082 174.813 174.700 0.051 0.000 0.706 260 T CA -0.321 61.857 62.100 0.131 0.000 2.161 260 T CB -0.214 68.769 68.868 0.193 0.000 2.518 260 T HN 0.420 nan 8.240 nan 0.000 0.399 261 H N 0.753 119.853 119.070 0.049 0.000 2.546 261 H HA 0.390 4.946 4.556 -0.000 0.000 0.365 261 H C 0.850 176.161 175.328 -0.028 0.000 1.220 261 H CA -0.271 55.775 56.048 -0.003 0.000 1.386 261 H CB 0.921 30.669 29.762 -0.022 0.000 1.510 261 H HN 0.266 nan 8.280 nan 0.000 0.591 262 S N 0.220 115.953 115.700 0.056 0.000 3.004 262 S HA -0.108 4.362 4.470 -0.000 0.000 0.258 262 S C -0.111 174.478 174.600 -0.019 0.000 1.450 262 S CA -0.342 57.806 58.200 -0.087 0.000 1.028 262 S CB -0.128 62.895 63.200 -0.295 0.000 0.901 262 S HN 0.557 nan 8.310 nan 0.000 0.532 263 H N -0.579 118.450 119.070 -0.068 0.000 3.144 263 H HA -0.030 4.525 4.556 -0.000 0.000 0.324 263 H C 0.460 175.752 175.328 -0.061 0.000 1.094 263 H CA 1.195 57.190 56.048 -0.088 0.000 1.249 263 H CB -1.302 28.391 29.762 -0.116 0.000 1.099 263 H HN 1.170 nan 8.280 nan 0.000 0.633 264 V N -2.863 117.091 119.914 0.068 0.000 3.374 264 V HA -0.213 3.907 4.120 -0.000 0.000 0.485 264 V C 0.840 177.004 176.094 0.117 0.000 0.682 264 V CA 0.966 63.271 62.300 0.009 0.000 2.030 264 V CB -1.017 30.791 31.823 -0.025 0.000 2.476 264 V HN 1.360 nan 8.190 nan 0.000 0.502 265 T N -1.313 113.312 114.554 0.118 0.000 2.990 265 T HA 0.222 4.572 4.350 -0.000 0.000 0.249 265 T C 0.721 175.554 174.700 0.223 0.000 1.039 265 T CA 0.705 62.938 62.100 0.222 0.000 1.036 265 T CB -0.427 68.557 68.868 0.193 0.000 0.994 265 T HN 1.376 nan 8.240 nan 0.000 0.489 266 N N 2.915 121.690 118.700 0.124 0.000 1.903 266 N HA -0.043 4.697 4.740 -0.000 0.000 0.309 266 N C -0.791 174.813 175.510 0.156 0.000 1.241 266 N CA 0.910 53.993 53.050 0.055 0.000 0.802 266 N CB -0.212 38.301 38.487 0.044 0.000 1.026 266 N HN 0.762 nan 8.380 nan 0.000 0.492 267 Y N -0.021 120.321 120.300 0.071 0.000 2.361 267 Y HA 0.761 5.311 4.550 -0.000 0.000 0.337 267 Y C -0.517 175.407 175.900 0.041 0.000 0.965 267 Y CA -1.180 56.947 58.100 0.045 0.000 1.091 267 Y CB 1.407 39.877 38.460 0.017 0.000 1.182 267 Y HN 0.191 nan 8.280 nan 0.000 0.450 268 M N 5.048 124.737 119.600 0.147 0.000 2.774 268 M HA 0.138 4.618 4.480 -0.000 0.000 0.108 268 M C -3.080 173.255 176.300 0.058 0.000 0.881 268 M CA -1.361 53.983 55.300 0.073 0.000 0.630 268 M CB 0.319 32.887 32.600 -0.054 0.000 3.047 268 M HN 0.683 nan 8.290 nan 0.000 0.283 269 P HA 0.262 nan 4.420 nan 0.000 0.273 269 P C -0.300 177.015 177.300 0.025 0.000 1.250 269 P CA -0.051 63.073 63.100 0.039 0.000 0.793 269 P CB 0.709 32.432 31.700 0.040 0.000 1.011 270 E N 0.094 120.301 120.200 0.013 0.000 1.972 270 E HA 0.151 4.501 4.350 -0.000 0.000 0.292 270 E C -0.124 176.482 176.600 0.011 0.000 1.193 270 E CA 0.082 56.487 56.400 0.008 0.000 1.228 270 E CB -0.605 29.094 29.700 -0.001 0.000 1.167 270 E HN 0.424 nan 8.360 nan 0.000 0.479 271 T N 0.500 115.064 114.554 0.017 0.000 13.322 271 T HA -0.219 4.131 4.350 -0.000 0.000 0.409 271 T C 1.323 176.038 174.700 0.024 0.000 1.514 271 T CA 0.680 62.791 62.100 0.018 0.000 2.472 271 T CB -1.447 67.428 68.868 0.013 0.000 2.688 271 T HN 0.662 nan 8.240 nan 0.000 0.470 272 G N 2.997 111.810 108.800 0.021 0.000 2.160 272 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 272 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 272 G C 0.456 175.373 174.900 0.028 0.000 0.691 272 G CA 1.681 46.793 45.100 0.021 0.000 0.786 272 G HN 0.937 nan 8.290 nan 0.000 0.466 273 D N -1.821 118.596 120.400 0.028 0.000 4.617 273 D HA -0.232 4.408 4.640 -0.000 0.000 0.172 273 D C 0.943 177.269 176.300 0.043 0.000 1.680 273 D CA 1.534 55.553 54.000 0.032 0.000 0.771 273 D CB -0.581 40.232 40.800 0.021 0.000 0.812 273 D HN 1.269 nan 8.370 nan 0.000 0.477 274 V N -2.571 117.371 119.914 0.048 0.000 3.411 274 V HA -0.165 3.955 4.120 -0.000 0.000 0.490 274 V C -0.486 175.618 176.094 0.016 0.000 0.682 274 V CA 0.899 63.231 62.300 0.054 0.000 2.036 274 V CB -0.352 31.519 31.823 0.080 0.000 2.478 274 V HN 0.358 nan 8.190 nan 0.000 0.504 275 T N 4.549 119.103 114.554 -0.001 0.000 3.012 275 T HA 0.722 5.072 4.350 -0.000 0.000 0.330 275 T C -0.786 173.891 174.700 -0.039 0.000 1.321 275 T CA 0.434 62.523 62.100 -0.018 0.000 1.067 275 T CB 1.616 70.480 68.868 -0.007 0.000 1.235 275 T HN 1.809 nan 8.240 nan 0.000 0.479 276 T N 0.508 115.035 114.554 -0.045 0.000 2.901 276 T HA 0.720 5.070 4.350 -0.000 0.000 0.293 276 T C 1.273 175.950 174.700 -0.039 0.000 1.084 276 T CA 0.185 62.252 62.100 -0.055 0.000 1.008 276 T CB 1.294 70.119 68.868 -0.072 0.000 1.170 276 T HN 0.620 nan 8.240 nan 0.000 0.509 277 A N 2.224 125.021 122.820 -0.039 0.000 2.067 277 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 277 A C 1.204 178.774 177.584 -0.024 0.000 1.158 277 A CA 0.450 52.470 52.037 -0.028 0.000 0.661 277 A CB -1.023 17.961 19.000 -0.026 0.000 0.801 277 A HN 0.816 nan 8.150 nan 0.000 0.452 278 I N 0.618 121.171 120.570 -0.028 0.000 2.775 278 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 278 I C 0.148 176.254 176.117 -0.018 0.000 1.203 278 I CA 0.058 61.344 61.300 -0.024 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 -0.009 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 -0.007 0.000 0.980 280 R CA -0.548 55.547 56.100 -0.008 0.000 0.934 280 R CB 1.228 31.524 30.300 -0.007 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 -0.005 0.000 0.976 281 R CA -0.257 55.839 56.100 -0.005 0.000 0.963 281 R CB 0.972 31.268 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 -0.003 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 -0.004 0.000 1.119 283 T CA -0.640 61.458 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 -0.055 120.513 120.570 -0.004 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 -0.004 0.000 1.136 284 I CA 1.228 62.525 61.300 -0.004 0.000 1.425 284 I CB -0.879 37.118 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 63.918 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 -0.437 174.260 174.700 -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