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 2hwe_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 53.103 53.050 0.088 0.000 0.885 5 N CB 0.000 38.548 38.487 0.102 0.000 1.341 6 Y N 3.707 124.006 120.300 -0.003 0.000 1.940 6 Y HA -0.276 4.274 4.550 -0.000 0.000 0.250 6 Y C 2.560 178.458 175.900 -0.003 0.000 1.132 6 Y CA 2.269 60.368 58.100 -0.002 0.000 1.079 6 Y CB -0.679 37.780 38.460 -0.002 0.000 0.940 6 Y HN 0.187 nan 8.280 nan 0.000 0.490 7 I N 0.014 120.695 120.570 0.184 0.000 2.091 7 I HA -0.377 3.793 4.170 -0.000 0.000 0.240 7 I C 2.088 178.219 176.117 0.023 0.000 1.046 7 I CA 2.089 63.440 61.300 0.085 0.000 1.306 7 I CB -1.863 36.186 38.000 0.082 0.000 1.018 7 I HN 0.240 nan 8.210 nan 0.000 0.404 8 D N 0.152 120.569 120.400 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 1.331 55.332 54.000 0.002 0.000 0.854 8 D CB -0.078 40.728 40.800 0.011 0.000 0.936 8 D HN 0.542 nan 8.370 nan 0.000 0.462 9 E N -1.013 119.154 120.200 -0.055 0.000 2.415 9 E HA 0.043 4.392 4.350 -0.000 0.000 0.197 9 E C 1.380 177.889 176.600 -0.151 0.000 1.007 9 E CA 0.127 56.465 56.400 -0.104 0.000 0.890 9 E CB 0.545 30.154 29.700 -0.151 0.000 0.891 9 E HN 0.014 nan 8.360 nan 0.000 0.496 10 V N 0.418 120.242 119.914 -0.151 0.000 3.379 10 V HA 0.021 4.141 4.120 -0.000 0.000 0.249 10 V C 1.429 177.482 176.094 -0.069 0.000 1.184 10 V CA 0.374 62.585 62.300 -0.148 0.000 1.106 10 V CB 0.409 32.110 31.823 -0.203 0.000 0.826 10 V HN 0.314 nan 8.190 nan 0.000 0.465 11 L N 0.187 121.382 121.223 -0.046 0.000 2.477 11 L HA 0.293 4.633 4.340 -0.000 0.000 0.220 11 L C 0.134 176.987 176.870 -0.029 0.000 1.106 11 L CA 0.580 55.405 54.840 -0.024 0.000 0.851 11 L CB -1.493 40.562 42.059 -0.007 0.000 0.994 11 L HN 0.507 nan 8.230 nan 0.000 0.462 12 N N 1.714 120.391 118.700 -0.039 0.000 2.525 12 N HA -0.213 4.527 4.740 -0.000 0.000 0.283 12 N C 0.074 175.568 175.510 -0.027 0.000 1.259 12 N CA 0.511 53.539 53.050 -0.037 0.000 0.689 12 N CB -1.174 37.291 38.487 -0.037 0.000 0.899 12 N HN 0.372 nan 8.380 nan 0.000 0.541 13 E N -0.497 119.689 120.200 -0.024 0.000 3.293 13 E HA 0.153 4.503 4.350 -0.000 0.000 0.174 13 E C 0.646 177.237 176.600 -0.015 0.000 0.958 13 E CA -0.175 56.214 56.400 -0.017 0.000 1.352 13 E CB 0.635 30.327 29.700 -0.012 0.000 1.066 13 E HN 0.262 nan 8.360 nan 0.000 0.448 14 V N 0.350 120.253 119.914 -0.019 0.000 2.229 14 V HA -0.110 4.010 4.120 -0.000 0.000 0.243 14 V C 0.806 176.892 176.094 -0.014 0.000 1.042 14 V CA 1.016 63.306 62.300 -0.016 0.000 1.000 14 V CB 0.005 31.816 31.823 -0.020 0.000 0.637 14 V HN 0.341 nan 8.190 nan 0.000 0.446 15 L N 1.609 122.822 121.223 -0.017 0.000 2.315 15 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 15 L C -0.255 176.605 176.870 -0.017 0.000 1.088 15 L CA 0.414 55.245 54.840 -0.016 0.000 0.899 15 L CB 0.401 42.449 42.059 -0.019 0.000 1.277 15 L HN 0.080 nan 8.230 nan 0.000 0.431 16 V N 4.578 124.483 119.914 -0.015 0.000 2.713 16 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 16 V C -0.127 175.958 176.094 -0.015 0.000 1.052 16 V CA -0.663 61.627 62.300 -0.016 0.000 0.967 16 V CB 2.558 34.372 31.823 -0.015 0.000 1.019 16 V HN 0.422 nan 8.190 nan 0.000 0.459 17 V N 7.119 127.022 119.914 -0.018 0.000 2.567 17 V HA 0.691 4.811 4.120 -0.000 0.000 0.289 17 V C -2.180 173.903 176.094 -0.017 0.000 1.049 17 V CA -1.623 60.666 62.300 -0.017 0.000 0.969 17 V CB 1.225 33.036 31.823 -0.021 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 -1.009 176.283 177.300 -0.014 0.000 1.238 18 P CA 0.027 63.124 63.100 -0.006 0.000 0.794 18 P CB 0.283 31.985 31.700 0.003 0.000 0.959 19 N N -0.427 118.268 118.700 -0.009 0.000 2.518 19 N HA 0.478 5.218 4.740 -0.000 0.000 0.284 19 N C -0.564 174.947 175.510 0.003 0.000 1.230 19 N CA -0.932 52.098 53.050 -0.033 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 -0.008 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 0.114 0.000 1.050 20 I CA -0.426 60.892 61.300 0.030 0.000 1.245 20 I CB -0.040 37.963 38.000 0.005 0.000 1.405 20 I HN 0.516 nan 8.210 nan 0.000 0.478 21 K N 3.882 124.373 120.400 0.152 0.000 2.202 21 K HA 0.188 4.508 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 0.236 0.000 0.859 21 K CB 0.803 33.373 32.500 0.118 0.000 1.140 21 K HN 0.506 nan 8.250 nan 0.000 0.515 22 E N 0.403 120.658 120.200 0.091 0.000 2.242 22 E HA 0.155 4.505 4.350 -0.000 0.000 0.275 22 E C -1.149 175.438 176.600 -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 2.797 118.431 115.700 -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 -0.933 57.212 58.200 -0.093 0.000 0.912 23 S CB 1.440 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 -0.412 118.637 119.070 -0.036 0.000 2.906 24 H HA 0.424 4.980 4.556 -0.000 0.000 0.337 24 H C -0.504 174.795 175.328 -0.048 0.000 1.257 24 H CA -0.646 55.351 56.048 -0.085 0.000 1.192 24 H CB 1.185 30.837 29.762 -0.184 0.000 1.912 24 H HN 0.893 nan 8.280 nan 0.000 0.573 25 H N -0.180 118.968 119.070 0.129 0.000 2.607 25 H HA 0.277 4.833 4.556 -0.000 0.000 0.367 25 H C -0.239 175.122 175.328 0.055 0.000 1.181 25 H CA -0.249 55.838 56.048 0.064 0.000 1.402 25 H CB 1.094 30.883 29.762 0.046 0.000 1.474 25 H HN 0.512 nan 8.280 nan 0.000 0.596 26 T N -0.303 114.378 114.554 0.213 0.000 3.031 26 T HA 0.228 4.578 4.350 -0.000 0.000 0.305 26 T C -0.548 174.220 174.700 0.113 0.000 0.985 26 T CA -0.873 61.303 62.100 0.126 0.000 1.008 26 T CB 0.804 69.714 68.868 0.070 0.000 1.005 26 T HN 0.652 nan 8.240 nan 0.000 0.444 27 T N 3.531 118.153 114.554 0.113 0.000 3.256 27 T HA 0.415 4.765 4.350 -0.000 0.000 0.249 27 T C -0.122 174.609 174.700 0.051 0.000 0.975 27 T CA -0.396 61.749 62.100 0.074 0.000 1.011 27 T CB -0.083 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 1.170 116.896 115.700 0.044 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 0.027 0.000 1.044 28 S HN 0.423 nan 8.310 nan 0.000 0.485 29 N N 2.184 120.895 118.700 0.019 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 2.065 55.124 53.050 0.015 0.000 0.891 29 N CB -0.180 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 -0.568 174.042 174.600 0.016 0.000 1.248 30 S CA -0.230 57.978 58.200 0.014 0.000 1.096 30 S CB -0.124 63.083 63.200 0.012 0.000 0.881 30 S HN 0.434 nan 8.310 nan 0.000 0.498 31 A N 7.917 130.746 122.820 0.016 0.000 2.444 31 A HA 0.514 4.834 4.320 -0.000 0.000 0.332 31 A C -0.940 176.653 177.584 0.016 0.000 1.430 31 A CA -1.406 50.641 52.037 0.016 0.000 0.975 31 A CB 0.408 19.417 19.000 0.015 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 0.960 178.270 177.300 0.016 0.000 1.151 32 P CA 0.579 63.688 63.100 0.015 0.000 0.787 32 P CB 0.257 31.966 31.700 0.015 0.000 0.788 33 L N -1.083 120.149 121.223 0.015 0.000 2.551 33 L HA 0.048 4.388 4.340 -0.000 0.000 0.228 33 L C 1.338 178.217 176.870 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 0.014 0.000 0.959 33 L HN -0.062 nan 8.230 nan 0.000 0.451 34 L N 0.512 121.744 121.223 0.015 0.000 2.264 34 L HA 0.337 4.677 4.340 -0.000 0.000 0.287 34 L C -0.391 176.490 176.870 0.019 0.000 1.039 34 L CA -0.173 54.676 54.840 0.016 0.000 0.829 34 L CB 0.824 42.891 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 0.021 0.000 2.579 35 D HA 0.544 5.184 4.640 -0.000 0.000 0.257 35 D C -1.430 174.886 176.300 0.027 0.000 1.176 35 D CA -0.594 53.423 54.000 0.028 0.000 0.914 35 D CB 2.838 43.659 40.800 0.034 0.000 1.431 35 D HN 0.389 nan 8.370 nan 0.000 0.454 36 A N 1.089 123.928 122.820 0.031 0.000 2.508 36 A HA 0.581 4.901 4.320 -0.000 0.000 0.336 36 A C 0.775 178.371 177.584 0.020 0.000 1.360 36 A CA 0.099 52.149 52.037 0.022 0.000 0.841 36 A CB 0.448 19.458 19.000 0.017 0.000 1.136 36 A HN 0.584 nan 8.150 nan 0.000 0.489 37 A N 1.687 124.518 122.820 0.018 0.000 2.255 37 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 37 A C 1.471 179.049 177.584 -0.011 0.000 1.175 37 A CA 1.933 53.977 52.037 0.012 0.000 0.682 37 A CB -0.335 18.671 19.000 0.010 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 -0.016 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 -0.063 0.000 0.996 38 E CA 1.213 57.595 56.400 -0.029 0.000 0.840 38 E CB -0.236 29.453 29.700 -0.019 0.000 0.772 38 E HN 0.835 nan 8.360 nan 0.000 0.491 39 T N -2.527 111.977 114.554 -0.084 0.000 3.098 39 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 39 T C 1.790 176.258 174.700 -0.387 0.000 1.145 39 T CA 0.584 62.571 62.100 -0.188 0.000 1.092 39 T CB -0.140 68.656 68.868 -0.119 0.000 0.908 39 T HN 0.309 nan 8.240 nan 0.000 0.526 40 G N 0.909 109.587 108.800 -0.204 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 0.138 174.963 174.900 -0.124 0.000 0.985 40 G CA 0.537 45.543 45.100 -0.157 0.000 0.625 40 G HN 0.769 nan 8.290 nan 0.000 0.536 41 H N 0.273 119.353 119.070 0.015 0.000 2.598 41 H HA 0.549 5.105 4.556 -0.000 0.000 0.371 41 H C 0.579 175.915 175.328 0.013 0.000 1.468 41 H CA 0.613 56.670 56.048 0.016 0.000 1.454 41 H CB 0.543 30.314 29.762 0.015 0.000 1.579 41 H HN 0.180 nan 8.280 nan 0.000 0.611 42 T N 0.302 114.970 114.554 0.189 0.000 2.888 42 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 42 T C 0.090 174.833 174.700 0.071 0.000 1.017 42 T CA -0.790 61.366 62.100 0.093 0.000 1.022 42 T CB 1.625 70.528 68.868 0.059 0.000 1.013 42 T HN 0.512 nan 8.240 nan 0.000 0.465 43 S N 1.293 117.023 115.700 0.051 0.000 2.576 43 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 43 S C 0.312 174.926 174.600 0.023 0.000 1.352 43 S CA -0.248 57.973 58.200 0.035 0.000 1.021 43 S CB -0.049 63.167 63.200 0.026 0.000 0.887 43 S HN 0.767 nan 8.310 nan 0.000 0.542 44 N N 1.937 120.647 118.700 0.016 0.000 2.791 44 N HA 0.450 5.190 4.740 -0.000 0.000 0.265 44 N C -1.485 174.031 175.510 0.009 0.000 1.580 44 N CA -0.346 52.709 53.050 0.009 0.000 0.809 44 N CB 0.625 39.113 38.487 0.001 0.000 1.178 44 N HN 0.277 nan 8.380 nan 0.000 0.499 45 V N 1.146 121.066 119.914 0.010 0.000 2.960 45 V HA 0.564 4.684 4.120 -0.000 0.000 0.315 45 V C -0.653 175.446 176.094 0.009 0.000 1.087 45 V CA -0.503 61.803 62.300 0.010 0.000 0.982 45 V CB 2.121 33.951 31.823 0.012 0.000 1.039 45 V HN 0.422 nan 8.190 nan 0.000 0.437 46 Q N 2.887 122.693 119.800 0.010 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 0.009 0.000 1.042 46 Q CA -1.636 54.173 55.803 0.008 0.000 0.773 46 Q CB 1.418 30.162 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 0.282 31.985 31.700 0.004 0.000 0.789 48 E N -0.203 120.005 120.200 0.014 0.000 2.171 48 E HA -0.197 4.152 4.350 -0.000 0.000 0.197 48 E C 1.855 178.465 176.600 0.017 0.000 0.997 48 E CA 1.444 57.853 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 -0.119 120.291 120.400 0.016 0.000 2.103 49 D HA -0.057 4.583 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 1.517 55.528 54.000 0.018 0.000 0.829 49 D CB -0.220 40.590 40.800 0.016 0.000 0.981 49 D HN 0.227 nan 8.370 nan 0.000 0.464 50 A N 0.337 123.167 122.820 0.016 0.000 1.970 50 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 50 A C 1.401 178.995 177.584 0.015 0.000 1.170 50 A CA 0.594 52.640 52.037 0.015 0.000 0.645 50 A CB -0.215 18.791 19.000 0.011 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 1.749 121.948 120.200 -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 -0.039 0.000 0.961 52 E CA -0.398 55.985 56.400 -0.029 0.000 0.797 52 E CB 0.931 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 1.194 115.728 114.554 -0.034 0.000 2.701 53 T HA 0.128 4.478 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 0.100 62.190 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 -0.515 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 0.530 120.816 120.300 -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 -1.348 56.744 58.100 -0.013 0.000 1.321 55 Y CB 1.624 40.079 38.460 -0.008 0.000 1.293 55 Y HN 0.231 nan 8.280 nan 0.000 0.387 56 V N 7.334 127.057 119.914 -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 61.267 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 4.902 125.211 120.570 -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 0.092 61.207 61.300 -0.308 0.000 1.324 57 I CB 1.467 39.304 38.000 -0.271 0.000 1.409 57 I HN 0.846 nan 8.210 nan 0.000 0.494 58 T N 1.934 116.417 114.554 -0.118 0.000 2.801 58 T HA 0.387 4.737 4.350 -0.000 0.000 0.324 58 T C 0.539 175.204 174.700 -0.058 0.000 1.088 58 T CA 0.006 62.060 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 -1.286 114.388 115.700 -0.044 0.000 4.066 59 S HA 0.150 4.620 4.470 -0.000 0.000 0.088 59 S C -0.928 173.654 174.600 -0.029 0.000 0.858 59 S CA -0.872 57.307 58.200 -0.035 0.000 0.838 59 S CB -1.404 61.774 63.200 -0.038 0.000 0.964 59 S HN 0.863 nan 8.310 nan 0.000 0.735 60 Q N 1.025 120.808 119.800 -0.029 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 -0.025 0.000 1.031 60 Q CA -0.650 55.137 55.803 -0.027 0.000 0.804 60 Q CB 1.873 30.594 28.738 -0.028 0.000 1.286 60 Q HN 0.263 nan 8.270 nan 0.000 0.448 61 T N 1.323 115.863 114.554 -0.024 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 -0.024 0.000 1.014 61 T CA -0.885 61.202 62.100 -0.023 0.000 1.051 61 T CB 0.913 69.768 68.868 -0.022 0.000 1.028 61 T HN 0.449 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 0.055 176.342 176.300 -0.023 0.000 1.143 62 R CA -0.180 55.904 56.100 -0.025 0.000 1.073 62 R CB 0.122 30.406 30.300 -0.026 0.000 1.366 62 R HN 0.534 nan 8.270 nan 0.000 0.577 63 D N 1.582 121.969 120.400 -0.022 0.000 2.075 63 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 63 D C 1.449 177.740 176.300 -0.015 0.000 0.985 63 D CA 1.213 55.201 54.000 -0.020 0.000 0.834 63 D CB 0.078 40.864 40.800 -0.023 0.000 0.987 63 D HN 0.262 nan 8.370 nan 0.000 0.452 64 E N -0.602 119.590 120.200 -0.014 0.000 2.501 64 E HA -0.087 4.263 4.350 -0.000 0.000 0.203 64 E C 0.581 177.180 176.600 -0.001 0.000 1.072 64 E CA 0.318 56.717 56.400 -0.003 0.000 0.885 64 E CB -0.079 29.618 29.700 -0.005 0.000 0.813 64 E HN 0.220 nan 8.360 nan 0.000 0.556 65 M N 0.861 120.450 119.600 -0.018 0.000 3.007 65 M HA 0.149 4.629 4.480 -0.000 0.000 0.288 65 M C -0.902 175.386 176.300 -0.020 0.000 1.246 65 M CA -0.157 55.119 55.300 -0.039 0.000 1.040 65 M CB 1.057 33.624 32.600 -0.055 0.000 1.254 65 M HN -0.138 nan 8.290 nan 0.000 0.517 66 S N -0.026 115.681 115.700 0.011 0.000 2.473 66 S HA 0.429 4.899 4.470 -0.000 0.000 0.307 66 S C 1.176 175.814 174.600 0.063 0.000 1.094 66 S CA -0.755 57.454 58.200 0.015 0.000 1.070 66 S CB 1.591 64.791 63.200 0.001 0.000 1.019 66 S HN 0.411 nan 8.310 nan 0.000 0.480 67 I N 1.325 121.920 120.570 0.042 0.000 2.730 67 I HA -0.235 3.935 4.170 -0.000 0.000 0.266 67 I C 2.183 178.315 176.117 0.026 0.000 1.228 67 I CA 1.386 62.722 61.300 0.060 0.000 1.445 67 I CB -0.209 37.730 38.000 -0.101 0.000 1.102 67 I HN 0.670 nan 8.210 nan 0.000 0.464 68 E N 0.682 120.888 120.200 0.010 0.000 2.364 68 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 68 E C 1.932 178.524 176.600 -0.014 0.000 0.990 68 E CA 0.805 57.196 56.400 -0.016 0.000 0.886 68 E CB 0.228 29.921 29.700 -0.012 0.000 0.866 68 E HN 0.424 nan 8.360 nan 0.000 0.493 69 S N -0.757 114.959 115.700 0.027 0.000 2.556 69 S HA 0.090 4.560 4.470 -0.000 0.000 0.216 69 S C 1.342 176.001 174.600 0.097 0.000 0.970 69 S CA -0.423 57.795 58.200 0.029 0.000 0.912 69 S CB -0.090 63.123 63.200 0.021 0.000 0.790 69 S HN 0.260 nan 8.310 nan 0.000 0.504 70 F N 2.143 122.055 119.950 -0.063 0.000 2.317 70 F HA 0.460 4.987 4.527 -0.000 0.000 0.290 70 F C 1.477 177.209 175.800 -0.114 0.000 1.075 70 F CA 0.196 58.161 58.000 -0.059 0.000 1.380 70 F CB -0.301 38.691 39.000 -0.013 0.000 1.093 70 F HN 0.104 nan 8.300 nan 0.000 0.524 71 L N -0.333 120.778 121.223 -0.188 0.000 2.185 71 L HA 0.199 4.539 4.340 -0.000 0.000 0.198 71 L C 1.664 178.350 176.870 -0.307 0.000 1.079 71 L CA 0.740 55.321 54.840 -0.432 0.000 0.780 71 L CB -1.487 40.298 42.059 -0.456 0.000 0.955 71 L HN 0.120 nan 8.230 nan 0.000 0.462 72 G N 3.038 111.722 108.800 -0.193 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 0.065 174.883 174.900 -0.137 0.000 0.635 72 G CA 0.184 45.190 45.100 -0.157 0.000 2.103 72 G HN 0.282 nan 8.290 nan 0.000 0.551 73 R N 0.878 121.288 120.500 -0.150 0.000 2.510 73 R HA 0.241 4.581 4.340 -0.000 0.000 0.287 73 R C -0.807 175.445 176.300 -0.079 0.000 1.084 73 R CA -0.735 55.296 56.100 -0.115 0.000 0.934 73 R CB 1.423 31.658 30.300 -0.109 0.000 1.201 73 R HN 0.148 nan 8.270 nan 0.000 0.431 74 S N 0.931 116.591 115.700 -0.068 0.000 2.537 74 S HA 0.375 4.845 4.470 -0.000 0.000 0.286 74 S C 0.320 175.078 174.600 0.263 0.000 1.299 74 S CA 0.182 58.404 58.200 0.035 0.000 1.067 74 S CB 0.906 64.038 63.200 -0.113 0.000 0.864 74 S HN 0.716 nan 8.310 nan 0.000 0.494 75 G N 1.318 110.389 108.800 0.451 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 -0.638 174.185 174.900 -0.129 0.000 1.433 75 G CA -0.574 44.709 45.100 0.305 0.000 1.034 75 G HN 0.837 nan 8.290 nan 0.000 0.517 76 C N 2.582 121.480 119.300 -0.671 0.000 2.590 76 C HA 0.308 4.768 4.460 -0.000 0.000 0.411 76 C C 1.740 176.566 174.990 -0.274 0.000 1.420 76 C CA 0.808 59.358 59.018 -0.780 0.000 1.643 76 C CB -0.728 26.626 27.740 -0.642 0.000 2.528 76 C HN 1.088 nan 8.230 nan 0.000 0.606 77 V N 2.392 122.187 119.914 -0.199 0.000 3.382 77 V HA 0.433 4.553 4.120 -0.000 0.000 0.296 77 V C -0.157 175.939 176.094 0.003 0.000 1.529 77 V CA 0.447 62.727 62.300 -0.033 0.000 1.048 77 V CB -0.765 31.086 31.823 0.048 0.000 0.878 77 V HN 0.966 nan 8.190 nan 0.000 0.442 78 H N -0.315 118.561 119.070 -0.323 0.000 3.093 78 H HA 0.554 5.110 4.556 -0.000 0.000 0.312 78 H C -1.747 173.289 175.328 -0.486 0.000 1.213 78 H CA -0.709 55.022 56.048 -0.529 0.000 1.366 78 H CB 1.279 30.330 29.762 -1.185 0.000 1.998 78 H HN 0.153 nan 8.280 nan 0.000 0.522 79 I N 3.822 123.705 120.570 -1.144 0.000 2.621 79 I HA 0.167 4.337 4.170 -0.000 0.000 0.276 79 I C 0.253 175.743 176.117 -1.045 0.000 1.118 79 I CA -0.552 60.156 61.300 -0.986 0.000 1.159 79 I CB 0.949 38.523 38.000 -0.710 0.000 1.357 79 I HN 0.471 nan 8.210 nan 0.000 0.513 80 S N 5.282 120.358 115.700 -1.039 0.000 2.546 80 S HA 0.227 4.697 4.470 -0.000 0.000 0.290 80 S C -0.036 174.342 174.600 -0.369 0.000 1.290 80 S CA 0.220 58.087 58.200 -0.555 0.000 1.069 80 S CB 0.566 63.577 63.200 -0.314 0.000 0.846 80 S HN 0.635 nan 8.310 nan 0.000 0.495 81 R N 3.932 124.274 120.500 -0.263 0.000 2.686 81 R HA 0.669 5.009 4.340 -0.000 0.000 0.283 81 R C -1.355 174.848 176.300 -0.162 0.000 0.978 81 R CA -0.658 55.320 56.100 -0.203 0.000 0.897 81 R CB 1.040 31.227 30.300 -0.187 0.000 1.192 81 R HN 0.730 nan 8.270 nan 0.000 0.457 82 I N 4.888 125.369 120.570 -0.149 0.000 2.540 82 I HA 0.187 4.357 4.170 -0.000 0.000 0.280 82 I C -0.750 175.290 176.117 -0.128 0.000 1.083 82 I CA -0.841 60.376 61.300 -0.138 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 5.870 126.197 120.400 -0.122 0.000 2.231 83 K HA 0.530 4.850 4.320 -0.000 0.000 0.275 83 K C -0.309 176.202 176.600 -0.148 0.000 1.105 83 K CA -0.576 55.639 56.287 -0.120 0.000 0.931 83 K CB 0.873 33.314 32.500 -0.099 0.000 1.296 83 K HN 0.248 nan 8.250 nan 0.000 0.446 84 V N 1.772 121.569 119.914 -0.194 0.000 3.287 84 V HA 0.006 4.126 4.120 -0.000 0.000 0.306 84 V C 0.353 176.245 176.094 -0.336 0.000 1.103 84 V CA -0.117 62.003 62.300 -0.300 0.000 1.159 84 V CB 0.575 32.105 31.823 -0.488 0.000 1.036 84 V HN 0.867 nan 8.190 nan 0.000 0.487 85 D N -0.809 119.346 120.400 -0.409 0.000 2.819 85 D HA 0.383 5.023 4.640 -0.000 0.000 0.232 85 D C -0.773 175.250 176.300 -0.461 0.000 1.160 85 D CA -0.414 53.401 54.000 -0.308 0.000 0.858 85 D CB 1.788 42.526 40.800 -0.104 0.000 1.610 85 D HN 0.395 nan 8.370 nan 0.000 0.481 86 Y N 0.442 120.627 120.300 -0.192 0.000 2.423 86 Y HA 0.027 4.577 4.550 -0.000 0.000 0.257 86 Y C 2.366 178.157 175.900 -0.182 0.000 1.087 86 Y CA 0.714 58.614 58.100 -0.333 0.000 1.258 86 Y CB -0.038 38.231 38.460 -0.318 0.000 1.237 86 Y HN 0.531 nan 8.280 nan 0.000 0.517 87 T N -1.136 113.435 114.554 0.028 0.000 2.622 87 T HA -0.178 4.172 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 1.860 63.978 62.100 0.029 0.000 1.159 87 T CB -0.334 68.543 68.868 0.015 0.000 0.863 87 T HN 0.070 nan 8.240 nan 0.000 0.422 88 D N 0.028 120.469 120.400 0.067 0.000 2.481 88 D HA 0.380 5.020 4.640 -0.000 0.000 0.246 88 D C -1.944 174.482 176.300 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 0.241 nan 8.370 nan 0.000 0.534 89 Y N 4.100 124.429 120.300 0.049 0.000 2.360 89 Y HA 0.435 4.985 4.550 -0.000 0.000 0.337 89 Y C 1.035 176.959 175.900 0.039 0.000 1.039 89 Y CA -0.812 57.319 58.100 0.052 0.000 1.109 89 Y CB 0.437 38.949 38.460 0.087 0.000 1.201 89 Y HN 0.782 nan 8.280 nan 0.000 0.458 90 N N 1.311 120.031 118.700 0.034 0.000 1.570 90 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 90 N C 0.222 175.779 175.510 0.078 0.000 0.844 90 N CA 0.279 53.321 53.050 -0.013 0.000 1.198 90 N CB -1.477 36.982 38.487 -0.046 0.000 1.523 90 N HN 1.150 nan 8.380 nan 0.000 0.430 91 G N 1.087 109.931 108.800 0.074 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 -0.709 174.258 174.900 0.112 0.000 1.516 91 G CA 0.505 45.655 45.100 0.083 0.000 0.944 91 G HN 0.794 nan 8.290 nan 0.000 0.555 92 Q N 0.424 120.288 119.800 0.106 0.000 2.322 92 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 92 Q C -0.020 176.081 176.000 0.168 0.000 0.960 92 Q CA 0.144 56.032 55.803 0.142 0.000 0.934 92 Q CB 0.293 29.090 28.738 0.097 0.000 1.200 92 Q HN 0.616 nan 8.270 nan 0.000 0.435 93 D N 3.156 123.753 120.400 0.329 0.000 2.846 93 D HA -0.149 4.491 4.640 -0.000 0.000 0.231 93 D C -1.146 175.135 176.300 -0.032 0.000 1.102 93 D CA 0.683 54.783 54.000 0.166 0.000 0.744 93 D CB -0.875 39.952 40.800 0.045 0.000 1.092 93 D HN 0.377 nan 8.370 nan 0.000 0.437 94 I N -0.472 120.178 120.570 0.133 0.000 2.802 94 I HA 0.251 4.421 4.170 -0.000 0.000 0.298 94 I C 1.073 177.258 176.117 0.114 0.000 1.176 94 I CA -0.536 60.780 61.300 0.027 0.000 1.025 94 I CB 1.590 39.636 38.000 0.077 0.000 1.243 94 I HN -0.023 nan 8.210 nan 0.000 0.424 95 N N 1.644 120.330 118.700 -0.023 0.000 2.815 95 N HA -0.264 4.476 4.740 -0.000 0.000 0.247 95 N C -0.734 174.778 175.510 0.002 0.000 1.030 95 N CA 1.220 54.267 53.050 -0.005 0.000 0.881 95 N CB -0.716 37.821 38.487 0.084 0.000 1.134 95 N HN 0.582 nan 8.380 nan 0.000 0.582 96 F N -0.575 119.323 119.950 -0.086 0.000 2.574 96 F HA 0.565 5.092 4.527 -0.000 0.000 0.313 96 F C -0.148 175.670 175.800 0.030 0.000 1.130 96 F CA -0.744 57.219 58.000 -0.062 0.000 0.936 96 F CB 1.496 40.464 39.000 -0.053 0.000 1.219 96 F HN -0.153 nan 8.300 nan 0.000 0.445 97 T N 2.380 116.873 114.554 -0.101 0.000 2.934 97 T HA 0.760 5.110 4.350 -0.000 0.000 0.283 97 T C -0.965 173.803 174.700 0.114 0.000 1.005 97 T CA -0.508 61.528 62.100 -0.107 0.000 1.041 97 T CB 1.344 70.189 68.868 -0.040 0.000 1.042 97 T HN 1.032 nan 8.240 nan 0.000 0.505 98 K N 1.417 121.870 120.400 0.088 0.000 2.508 98 K HA 0.706 5.026 4.320 -0.000 0.000 0.260 98 K C -1.863 174.856 176.600 0.199 0.000 0.949 98 K CA -1.154 55.238 56.287 0.176 0.000 0.834 98 K CB 1.858 34.467 32.500 0.182 0.000 1.365 98 K HN 0.796 nan 8.250 nan 0.000 0.437 99 W N 1.832 123.095 121.300 -0.061 0.000 4.122 99 W HA 0.182 4.842 4.660 -0.000 0.000 0.260 99 W C -2.163 174.261 176.519 -0.158 0.000 1.260 99 W CA -0.492 56.756 57.345 -0.162 0.000 1.242 99 W CB 0.834 30.113 29.460 -0.302 0.000 1.181 99 W HN 0.791 nan 8.180 nan 0.000 0.565 100 K N 6.793 126.671 120.400 -0.870 0.000 2.276 100 K HA 0.446 4.766 4.320 -0.000 0.000 0.285 100 K C 0.466 176.199 176.600 -1.444 0.000 1.062 100 K CA -0.426 55.347 56.287 -0.858 0.000 0.918 100 K CB 0.350 32.537 32.500 -0.522 0.000 1.055 100 K HN 0.367 nan 8.250 nan 0.000 0.477 101 I N 2.923 122.889 120.570 -1.006 0.000 3.192 101 I HA 0.029 4.199 4.170 -0.000 0.000 0.314 101 I C 0.260 176.000 176.117 -0.629 0.000 1.243 101 I CA 0.706 61.536 61.300 -0.783 0.000 1.404 101 I CB -1.904 35.895 38.000 -0.334 0.000 1.374 101 I HN 0.773 nan 8.210 nan 0.000 0.522 102 T N 4.985 119.184 114.554 -0.593 0.000 2.622 102 T HA 0.407 4.757 4.350 -0.000 0.000 0.283 102 T C 0.280 174.888 174.700 -0.153 0.000 1.950 102 T CA -0.645 61.258 62.100 -0.328 0.000 0.947 102 T CB 0.581 69.220 68.868 -0.381 0.000 2.084 102 T HN 0.444 nan 8.240 nan 0.000 0.463 103 L N 0.402 121.517 121.223 -0.179 0.000 2.663 103 L HA 0.196 4.535 4.340 -0.000 0.000 0.218 103 L C 2.279 179.063 176.870 -0.143 0.000 1.043 103 L CA 0.249 55.017 54.840 -0.120 0.000 0.876 103 L CB -0.403 41.544 42.059 -0.187 0.000 1.263 103 L HN 0.682 nan 8.230 nan 0.000 0.486 104 Q N 0.562 120.211 119.800 -0.251 0.000 2.515 104 Q HA -0.251 4.089 4.340 -0.000 0.000 0.215 104 Q C 1.156 176.984 176.000 -0.287 0.000 0.983 104 Q CA 1.046 56.654 55.803 -0.325 0.000 0.905 104 Q CB -0.105 28.400 28.738 -0.389 0.000 0.961 104 Q HN 0.494 nan 8.270 nan 0.000 0.503 105 E N 0.281 120.365 120.200 -0.194 0.000 2.511 105 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 105 E C -0.024 176.551 176.600 -0.042 0.000 1.066 105 E CA 0.113 56.455 56.400 -0.097 0.000 0.871 105 E CB 0.347 30.067 29.700 0.032 0.000 0.863 105 E HN 0.129 nan 8.360 nan 0.000 0.520 106 M N -0.494 119.069 119.600 -0.062 0.000 2.356 106 M HA 0.271 4.750 4.480 -0.000 0.000 0.215 106 M C -0.050 176.242 176.300 -0.014 0.000 0.978 106 M CA -0.242 55.042 55.300 -0.025 0.000 0.972 106 M CB 0.857 33.457 32.600 0.001 0.000 2.529 106 M HN 0.041 nan 8.290 nan 0.000 0.447 107 A N 2.217 125.043 122.820 0.010 0.000 2.910 107 A HA -0.303 4.017 4.320 -0.000 0.000 0.909 107 A C 1.233 178.895 177.584 0.129 0.000 0.615 107 A CA 2.166 54.284 52.037 0.136 0.000 3.092 107 A CB -0.995 18.124 19.000 0.198 0.000 1.541 107 A HN 0.937 nan 8.150 nan 0.000 0.942 108 Q N -2.212 117.670 119.800 0.136 0.000 2.471 108 Q HA -0.343 3.997 4.340 -0.000 0.000 0.228 108 Q C 1.814 177.860 176.000 0.078 0.000 1.141 108 Q CA 3.045 58.905 55.803 0.094 0.000 1.011 108 Q CB -0.695 28.079 28.738 0.061 0.000 1.028 108 Q HN 0.948 nan 8.270 nan 0.000 0.529 109 I N -1.095 119.526 120.570 0.084 0.000 2.703 109 I HA -0.099 4.071 4.170 -0.000 0.000 0.259 109 I C 2.438 178.685 176.117 0.216 0.000 1.151 109 I CA 0.868 62.227 61.300 0.099 0.000 1.470 109 I CB -0.204 37.880 38.000 0.140 0.000 1.112 109 I HN 0.095 nan 8.210 nan 0.000 0.437 110 R N 1.004 121.606 120.500 0.170 0.000 2.081 110 R HA -0.250 4.090 4.340 -0.000 0.000 0.235 110 R C 2.458 178.891 176.300 0.221 0.000 1.131 110 R CA 1.702 57.884 56.100 0.136 0.000 0.960 110 R CB -0.315 29.920 30.300 -0.107 0.000 0.856 110 R HN 0.290 nan 8.270 nan 0.000 0.436 111 R N 1.500 122.155 120.500 0.259 0.000 2.122 111 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 111 R C 2.060 178.466 176.300 0.176 0.000 1.129 111 R CA 2.499 58.767 56.100 0.281 0.000 0.925 111 R CB -0.656 29.771 30.300 0.211 0.000 0.850 111 R HN 0.134 nan 8.270 nan 0.000 0.431 112 K N -1.137 119.310 120.400 0.079 0.000 2.052 112 K HA -0.214 4.106 4.320 -0.000 0.000 0.215 112 K C 1.960 178.480 176.600 -0.134 0.000 1.053 112 K CA 2.519 58.734 56.287 -0.120 0.000 0.934 112 K CB -0.455 31.822 32.500 -0.371 0.000 0.717 112 K HN 0.183 nan 8.250 nan 0.000 0.450 113 F N 1.090 121.063 119.950 0.038 0.000 2.022 113 F HA -0.096 4.431 4.527 -0.000 0.000 0.293 113 F C 2.102 177.986 175.800 0.141 0.000 1.142 113 F CA 1.468 59.568 58.000 0.168 0.000 1.177 113 F CB -0.539 38.572 39.000 0.185 0.000 0.982 113 F HN 0.098 nan 8.300 nan 0.000 0.473 114 E N 0.142 120.557 120.200 0.358 0.000 2.462 114 E HA -0.292 4.058 4.350 -0.000 0.000 0.215 114 E C 1.877 178.615 176.600 0.230 0.000 1.091 114 E CA 0.842 57.408 56.400 0.278 0.000 0.871 114 E CB -0.539 29.316 29.700 0.260 0.000 0.774 114 E HN 0.253 nan 8.360 nan 0.000 0.519 115 L N -0.346 120.865 121.223 -0.021 0.000 2.456 115 L HA -0.045 4.295 4.340 -0.000 0.000 0.224 115 L C 0.089 176.611 176.870 -0.581 0.000 1.148 115 L CA 1.306 55.942 54.840 -0.340 0.000 0.825 115 L CB 0.051 41.772 42.059 -0.563 0.000 0.937 115 L HN -0.066 nan 8.230 nan 0.000 0.450 116 F N -3.293 116.842 119.950 0.307 0.000 2.576 116 F HA 0.357 4.884 4.527 -0.000 0.000 0.313 116 F C 1.529 177.533 175.800 0.340 0.000 1.078 116 F CA -0.846 57.332 58.000 0.298 0.000 0.921 116 F CB 0.654 39.849 39.000 0.324 0.000 1.232 116 F HN -0.442 nan 8.300 nan 0.000 0.459 117 T N -0.442 114.369 114.554 0.429 0.000 2.732 117 T HA -0.065 4.285 4.350 -0.000 0.000 0.261 117 T C -0.277 174.500 174.700 0.128 0.000 1.040 117 T CA 1.568 63.768 62.100 0.167 0.000 1.145 117 T CB -0.229 68.408 68.868 -0.384 0.000 0.866 117 T HN 0.329 nan 8.240 nan 0.000 0.427 118 Y N -0.818 119.788 120.300 0.510 0.000 2.562 118 Y HA 0.738 5.288 4.550 -0.000 0.000 0.343 118 Y C -0.142 176.135 175.900 0.629 0.000 1.025 118 Y CA -1.544 56.809 58.100 0.421 0.000 1.082 118 Y CB 1.424 39.972 38.460 0.146 0.000 1.264 118 Y HN -0.190 nan 8.280 nan 0.000 0.478 119 V N 1.588 121.971 119.914 0.782 0.000 3.178 119 V HA 0.696 4.816 4.120 -0.000 0.000 0.302 119 V C -1.497 175.053 176.094 0.759 0.000 1.262 119 V CA -0.907 61.884 62.300 0.817 0.000 1.030 119 V CB 2.956 35.310 31.823 0.885 0.000 1.074 119 V HN 0.818 nan 8.190 nan 0.000 0.438 120 R N 3.288 124.270 120.500 0.803 0.000 2.604 120 R HA 0.783 5.123 4.340 -0.000 0.000 0.270 120 R C -2.284 174.441 176.300 0.707 0.000 1.052 120 R CA -0.343 56.066 56.100 0.515 0.000 0.902 120 R CB 1.983 32.495 30.300 0.353 0.000 1.233 120 R HN 0.791 nan 8.270 nan 0.000 0.455 121 F N -1.104 119.089 119.950 0.405 0.000 2.793 121 F HA 0.301 4.828 4.527 -0.000 0.000 0.316 121 F C -1.825 174.227 175.800 0.421 0.000 1.147 121 F CA -1.543 56.678 58.000 0.369 0.000 0.930 121 F CB 0.459 39.687 39.000 0.380 0.000 1.277 121 F HN 0.428 nan 8.300 nan 0.000 0.443 122 D N 1.019 121.721 120.400 0.503 0.000 2.256 122 D HA 0.577 5.217 4.640 -0.000 0.000 0.250 122 D C -0.832 175.689 176.300 0.367 0.000 1.093 122 D CA -0.393 53.830 54.000 0.372 0.000 0.882 122 D CB 1.593 42.575 40.800 0.302 0.000 1.185 122 D HN 0.634 nan 8.370 nan 0.000 0.437 123 S N 1.030 116.951 115.700 0.369 0.000 2.475 123 S HA 0.269 4.739 4.470 -0.000 0.000 0.298 123 S C 0.007 174.674 174.600 0.113 0.000 1.119 123 S CA -0.951 57.449 58.200 0.333 0.000 1.085 123 S CB 1.877 65.467 63.200 0.649 0.000 1.028 123 S HN 0.505 nan 8.310 nan 0.000 0.489 124 E N 1.604 121.758 120.200 -0.077 0.000 2.405 124 E HA 0.556 4.906 4.350 -0.000 0.000 0.253 124 E C -0.885 175.650 176.600 -0.108 0.000 1.257 124 E CA -0.385 55.952 56.400 -0.106 0.000 0.960 124 E CB 0.470 30.072 29.700 -0.163 0.000 1.077 124 E HN 0.576 nan 8.360 nan 0.000 0.512 125 I N 0.850 121.263 120.570 -0.262 0.000 2.743 125 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 125 I C -1.423 174.311 176.117 -0.638 0.000 1.596 125 I CA -0.633 60.437 61.300 -0.384 0.000 1.066 125 I CB 1.940 39.621 38.000 -0.533 0.000 1.473 125 I HN 0.418 nan 8.210 nan 0.000 0.428 126 T N 5.463 119.823 114.554 -0.324 0.000 2.893 126 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 126 T C -0.939 173.697 174.700 -0.107 0.000 1.027 126 T CA -0.723 61.232 62.100 -0.241 0.000 0.988 126 T CB 2.428 71.201 68.868 -0.160 0.000 1.043 126 T HN 0.132 nan 8.240 nan 0.000 0.461 127 L N 2.465 123.633 121.223 -0.093 0.000 2.333 127 L HA 0.577 4.917 4.340 -0.000 0.000 0.280 127 L C -0.235 176.646 176.870 0.018 0.000 1.004 127 L CA -0.813 53.984 54.840 -0.073 0.000 0.820 127 L CB 1.696 43.584 42.059 -0.285 0.000 1.247 127 L HN 0.567 nan 8.230 nan 0.000 0.416 128 V N 4.876 124.824 119.914 0.056 0.000 2.271 128 V HA 0.288 4.408 4.120 -0.000 0.000 0.259 128 V C -2.144 174.047 176.094 0.161 0.000 1.030 128 V CA -1.445 60.948 62.300 0.154 0.000 0.957 128 V CB 0.674 32.514 31.823 0.029 0.000 1.186 128 V HN 0.590 nan 8.190 nan 0.000 0.471 129 P HA 0.172 nan 4.420 nan 0.000 0.268 129 P C -0.505 176.829 177.300 0.057 0.000 1.204 129 P CA 0.025 63.013 63.100 -0.186 0.000 0.768 129 P CB 0.565 31.720 31.700 -0.910 0.000 0.842 130 C N 4.442 123.783 119.300 0.070 0.000 2.381 130 C HA 0.449 4.909 4.460 -0.000 0.000 0.328 130 C C 0.470 175.500 174.990 0.067 0.000 1.190 130 C CA -0.601 58.497 59.018 0.133 0.000 1.369 130 C CB -0.198 27.628 27.740 0.145 0.000 2.029 130 C HN 0.462 nan 8.230 nan 0.000 0.448 131 I N 3.265 123.894 120.570 0.098 0.000 2.281 131 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 131 I C 0.832 176.966 176.117 0.029 0.000 1.085 131 I CA 0.278 61.608 61.300 0.049 0.000 1.257 131 I CB 0.435 38.466 38.000 0.051 0.000 1.430 131 I HN 0.771 nan 8.210 nan 0.000 0.489 132 A N 5.071 127.897 122.820 0.011 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 -0.002 0.000 1.206 132 A CA -0.399 51.643 52.037 0.007 0.000 0.850 132 A CB 0.340 19.341 19.000 0.002 0.000 1.118 132 A HN 0.792 nan 8.150 nan 0.000 0.523 133 G N 1.511 110.312 108.800 0.003 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 0.387 175.290 174.900 0.004 0.000 1.107 133 G CA -0.396 44.705 45.100 0.003 0.000 0.960 133 G HN 0.745 nan 8.290 nan 0.000 0.418 134 R N 1.586 122.089 120.500 0.004 0.000 2.437 134 R HA 0.276 4.616 4.340 -0.000 0.000 0.257 134 R C 1.232 177.537 176.300 0.009 0.000 0.927 134 R CA 0.360 56.461 56.100 0.002 0.000 1.078 134 R CB 0.830 31.126 30.300 -0.008 0.000 1.161 134 R HN 0.618 nan 8.270 nan 0.000 0.529 135 G N -1.516 107.293 108.800 0.014 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 -0.465 174.442 174.900 0.012 0.000 1.279 135 G CA -0.441 44.669 45.100 0.017 0.000 1.019 135 G HN 0.023 nan 8.290 nan 0.000 0.497 136 D N -0.686 119.720 120.400 0.009 0.000 2.319 136 D HA 0.139 4.779 4.640 -0.000 0.000 0.230 136 D C -0.444 175.861 176.300 0.009 0.000 1.094 136 D CA 0.831 54.836 54.000 0.008 0.000 0.856 136 D CB 0.499 41.302 40.800 0.005 0.000 0.915 136 D HN 0.378 nan 8.370 nan 0.000 0.517 137 D N -0.490 119.916 120.400 0.009 0.000 2.145 137 D HA -0.049 4.591 4.640 -0.000 0.000 0.157 137 D C 0.682 176.988 176.300 0.010 0.000 1.106 137 D CA -0.423 53.583 54.000 0.010 0.000 0.890 137 D CB 0.283 41.090 40.800 0.011 0.000 3.058 137 D HN -0.031 nan 8.370 nan 0.000 0.495 138 I N 1.554 122.124 120.570 0.000 0.000 3.428 138 I HA 0.451 4.621 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 0.666 61.962 61.300 -0.007 0.000 1.396 138 I CB -0.532 37.431 38.000 -0.061 0.000 1.062 138 I HN 0.571 nan 8.210 nan 0.000 0.471 139 G N 2.114 110.934 108.800 0.035 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 0.274 119.388 119.070 0.074 0.000 2.736 140 H HA 0.625 5.181 4.556 -0.000 0.000 0.271 140 H C 0.150 175.557 175.328 0.132 0.000 1.184 140 H CA -0.511 55.611 56.048 0.124 0.000 1.378 140 H CB 0.281 30.103 29.762 0.100 0.000 1.428 140 H HN 0.689 nan 8.280 nan 0.000 0.500 141 I N 6.561 127.097 120.570 -0.057 0.000 2.268 141 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 141 I C -0.783 175.348 176.117 0.024 0.000 1.125 141 I CA -0.427 60.877 61.300 0.007 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 7.811 127.687 119.914 -0.064 0.000 3.139 142 V HA 0.095 4.215 4.120 -0.000 0.000 0.307 142 V C 0.269 176.413 176.094 0.083 0.000 1.095 142 V CA 0.385 62.712 62.300 0.045 0.000 1.160 142 V CB 1.471 33.325 31.823 0.052 0.000 1.003 142 V HN 0.844 nan 8.190 nan 0.000 0.489 143 M N 3.612 123.288 119.600 0.127 0.000 2.484 143 M HA 0.416 4.896 4.480 -0.000 0.000 0.289 143 M C -0.994 175.191 176.300 -0.192 0.000 1.206 143 M CA -0.142 55.152 55.300 -0.010 0.000 0.892 143 M CB 2.035 34.732 32.600 0.161 0.000 1.712 143 M HN 0.663 nan 8.290 nan 0.000 0.462 144 Q N 2.971 122.555 119.800 -0.360 0.000 2.320 144 Q HA 0.431 4.771 4.340 -0.000 0.000 0.268 144 Q C -2.127 173.812 176.000 -0.102 0.000 1.023 144 Q CA -0.563 54.990 55.803 -0.416 0.000 0.744 144 Q CB 1.142 29.476 28.738 -0.672 0.000 1.246 144 Q HN 0.709 nan 8.270 nan 0.000 0.462 145 Y N 3.875 124.194 120.300 0.032 0.000 2.361 145 Y HA 0.622 5.172 4.550 -0.000 0.000 0.332 145 Y C 0.440 176.447 175.900 0.178 0.000 1.101 145 Y CA -0.862 57.327 58.100 0.149 0.000 1.137 145 Y CB 1.570 40.126 38.460 0.160 0.000 1.207 145 Y HN 0.676 nan 8.280 nan 0.000 0.463 146 M N 2.467 122.263 119.600 0.328 0.000 2.694 146 M HA 0.410 4.890 4.480 -0.000 0.000 0.276 146 M C -2.488 173.930 176.300 0.197 0.000 1.167 146 M CA -0.902 54.542 55.300 0.240 0.000 0.849 146 M CB 2.167 34.855 32.600 0.146 0.000 1.705 146 M HN 0.618 nan 8.290 nan 0.000 0.504 147 Y N 2.013 122.332 120.300 0.031 0.000 2.326 147 Y HA 0.674 5.224 4.550 -0.000 0.000 0.337 147 Y C -1.631 174.241 175.900 -0.047 0.000 1.023 147 Y CA -0.448 57.663 58.100 0.019 0.000 1.143 147 Y CB 1.368 39.839 38.460 0.018 0.000 1.183 147 Y HN 0.476 nan 8.280 nan 0.000 0.485 148 V N 9.690 129.267 119.914 -0.562 0.000 2.340 148 V HA 0.337 4.457 4.120 -0.000 0.000 0.277 148 V C -2.185 173.474 176.094 -0.724 0.000 1.017 148 V CA -1.883 60.084 62.300 -0.554 0.000 0.820 148 V CB 0.894 32.521 31.823 -0.326 0.000 1.028 148 V HN 0.699 nan 8.190 nan 0.000 0.436 149 P HA 0.233 nan 4.420 nan 0.000 0.280 149 P C -2.238 174.874 177.300 -0.314 0.000 1.278 149 P CA -0.939 61.818 63.100 -0.571 0.000 0.787 149 P CB -0.067 31.446 31.700 -0.313 0.000 1.163 150 P HA -0.048 nan 4.420 nan 0.000 0.224 150 P C 0.413 177.639 177.300 -0.122 0.000 1.268 150 P CA 0.551 63.567 63.100 -0.140 0.000 0.686 150 P CB -0.717 30.925 31.700 -0.097 0.000 0.830 151 G N -1.026 107.724 108.800 -0.084 0.000 2.378 151 G HA2 0.460 4.420 3.960 -0.000 0.000 0.255 151 G HA3 0.460 4.420 3.960 -0.000 0.000 0.255 151 G C -0.685 174.162 174.900 -0.088 0.000 1.270 151 G CA 0.454 45.507 45.100 -0.079 0.000 0.876 151 G HN 0.587 nan 8.290 nan 0.000 0.521 152 A N 4.001 126.757 122.820 -0.106 0.000 2.612 152 A HA 0.847 5.167 4.320 -0.000 0.000 0.293 152 A C -2.810 174.703 177.584 -0.117 0.000 1.075 152 A CA -1.209 50.755 52.037 -0.121 0.000 0.680 152 A CB 1.743 20.638 19.000 -0.176 0.000 1.279 152 A HN 0.609 nan 8.150 nan 0.000 0.411 153 P HA 0.353 nan 4.420 nan 0.000 0.270 153 P C -1.003 176.182 177.300 -0.191 0.000 1.242 153 P CA 0.455 63.505 63.100 -0.082 0.000 0.768 153 P CB 0.147 31.826 31.700 -0.036 0.000 0.820 154 I N 6.924 127.415 120.570 -0.132 0.000 2.336 154 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 154 I C -2.041 173.998 176.117 -0.130 0.000 0.991 154 I CA -2.778 58.427 61.300 -0.159 0.000 1.227 154 I CB 0.959 38.918 38.000 -0.068 0.000 1.366 154 I HN 0.148 nan 8.210 nan 0.000 0.466 155 P HA 0.053 nan 4.420 nan 0.000 0.258 155 P C 0.455 177.654 177.300 -0.169 0.000 1.187 155 P CA 0.381 63.303 63.100 -0.296 0.000 0.767 155 P CB 0.654 32.064 31.700 -0.484 0.000 0.770 156 S N 2.332 118.007 115.700 -0.040 0.000 2.382 156 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 156 S C 0.395 175.086 174.600 0.153 0.000 1.027 156 S CA 1.396 59.651 58.200 0.092 0.000 0.991 156 S CB -0.303 62.937 63.200 0.068 0.000 0.823 156 S HN 0.558 nan 8.310 nan 0.000 0.469 157 K N -1.250 119.058 120.400 -0.154 0.000 2.610 157 K HA 0.439 4.759 4.320 -0.000 0.000 0.267 157 K C 0.012 176.407 176.600 -0.341 0.000 0.943 157 K CA -0.622 55.575 56.287 -0.150 0.000 0.862 157 K CB 0.585 33.170 32.500 0.141 0.000 1.376 157 K HN -0.111 nan 8.250 nan 0.000 0.412 158 R N 1.666 121.919 120.500 -0.411 0.000 2.362 158 R HA -0.376 3.963 4.340 -0.000 0.000 0.211 158 R C -0.283 175.640 176.300 -0.629 0.000 1.022 158 R CA 2.965 58.779 56.100 -0.477 0.000 0.630 158 R CB -0.886 29.241 30.300 -0.289 0.000 0.874 158 R HN 0.973 nan 8.270 nan 0.000 0.324 159 N N 0.486 118.999 118.700 -0.313 0.000 2.955 159 N HA 0.216 4.956 4.740 -0.000 0.000 0.242 159 N C -1.135 174.445 175.510 0.117 0.000 1.123 159 N CA -0.241 52.701 53.050 -0.180 0.000 0.949 159 N CB 1.504 39.906 38.487 -0.141 0.000 1.214 159 N HN 0.319 nan 8.380 nan 0.000 0.504 160 D N 0.132 120.795 120.400 0.437 0.000 2.101 160 D HA 0.188 4.828 4.640 -0.000 0.000 0.286 160 D C 0.530 177.093 176.300 0.438 0.000 1.145 160 D CA 1.067 55.283 54.000 0.360 0.000 0.883 160 D CB 0.097 41.066 40.800 0.282 0.000 0.935 160 D HN 0.495 nan 8.370 nan 0.000 0.313 161 F N -2.655 117.341 119.950 0.078 0.000 3.020 161 F HA 0.350 4.877 4.527 -0.000 0.000 0.392 161 F C 1.071 176.879 175.800 0.012 0.000 1.018 161 F CA -0.238 57.792 58.000 0.049 0.000 1.045 161 F CB -0.594 38.415 39.000 0.015 0.000 1.261 161 F HN -0.020 nan 8.300 nan 0.000 0.549 162 S N -1.035 114.293 115.700 -0.620 0.000 2.607 162 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 162 S C 0.459 174.757 174.600 -0.503 0.000 0.969 162 S CA 0.332 58.063 58.200 -0.781 0.000 0.927 162 S CB -0.900 61.824 63.200 -0.793 0.000 0.772 162 S HN 0.526 nan 8.310 nan 0.000 0.533 163 W N 2.174 123.375 121.300 -0.165 0.000 3.305 163 W HA 0.404 5.064 4.660 -0.000 0.000 0.392 163 W C 1.666 178.179 176.519 -0.010 0.000 1.121 163 W CA -0.684 56.620 57.345 -0.067 0.000 1.909 163 W CB -0.294 29.124 29.460 -0.069 0.000 1.065 163 W HN 0.344 nan 8.180 nan 0.000 0.714 164 Q N -0.471 119.367 119.800 0.062 0.000 2.339 164 Q HA 0.017 4.357 4.340 -0.000 0.000 0.205 164 Q C 1.308 177.329 176.000 0.036 0.000 0.925 164 Q CA 0.659 56.500 55.803 0.064 0.000 0.898 164 Q CB 0.045 28.803 28.738 0.033 0.000 1.013 164 Q HN -0.038 nan 8.270 nan 0.000 0.504 165 S N 0.623 116.307 115.700 -0.026 0.000 3.549 165 S HA -0.211 4.259 4.470 -0.000 0.000 0.366 165 S C 1.111 175.698 174.600 -0.022 0.000 1.012 165 S CA 0.242 58.426 58.200 -0.028 0.000 1.141 165 S CB -1.455 61.780 63.200 0.058 0.000 0.910 165 S HN 0.792 nan 8.310 nan 0.000 0.471 166 G N 0.379 109.154 108.800 -0.041 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 0.791 175.678 174.900 -0.021 0.000 1.109 166 G CA 1.513 46.599 45.100 -0.024 0.000 0.749 166 G HN 0.767 nan 8.290 nan 0.000 0.568 167 T N -1.582 112.953 114.554 -0.033 0.000 3.855 167 T HA 0.321 4.671 4.350 -0.000 0.000 0.313 167 T C -0.405 174.287 174.700 -0.014 0.000 0.938 167 T CA -0.544 61.545 62.100 -0.019 0.000 1.011 167 T CB -0.464 68.392 68.868 -0.020 0.000 1.188 167 T HN 0.228 nan 8.240 nan 0.000 0.477 168 N N 0.540 119.234 118.700 -0.010 0.000 2.509 168 N HA 0.630 5.370 4.740 -0.000 0.000 0.280 168 N C -1.370 174.164 175.510 0.041 0.000 1.306 168 N CA -0.875 52.183 53.050 0.014 0.000 0.782 168 N CB 1.709 40.175 38.487 -0.035 0.000 1.493 168 N HN 0.185 nan 8.380 nan 0.000 0.498 169 M N 1.394 121.041 119.600 0.078 0.000 2.268 169 M HA 0.495 4.975 4.480 -0.000 0.000 0.344 169 M C -1.432 174.929 176.300 0.102 0.000 1.106 169 M CA -0.247 55.083 55.300 0.051 0.000 1.010 169 M CB 0.714 33.294 32.600 -0.034 0.000 1.649 169 M HN 0.533 nan 8.290 nan 0.000 0.443 170 S N 6.635 122.427 115.700 0.154 0.000 2.672 170 S HA 0.547 5.017 4.470 -0.000 0.000 0.291 170 S C -0.620 174.228 174.600 0.413 0.000 1.145 170 S CA -0.794 57.604 58.200 0.330 0.000 1.013 170 S CB 1.686 65.165 63.200 0.464 0.000 1.017 170 S HN 0.828 nan 8.310 nan 0.000 0.487 171 I N 2.753 123.555 120.570 0.387 0.000 2.437 171 I HA 0.659 4.829 4.170 -0.000 0.000 0.298 171 I C -1.707 174.788 176.117 0.629 0.000 0.984 171 I CA -0.844 60.694 61.300 0.397 0.000 1.214 171 I CB 0.636 38.725 38.000 0.148 0.000 1.365 171 I HN 0.449 nan 8.210 nan 0.000 0.469 172 F N 6.589 126.683 119.950 0.240 0.000 2.482 172 F HA 0.435 4.962 4.527 -0.000 0.000 0.331 172 F C -0.806 175.216 175.800 0.371 0.000 1.115 172 F CA -0.700 57.478 58.000 0.297 0.000 0.955 172 F CB 1.502 40.626 39.000 0.208 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 -1.777 174.824 176.519 0.137 0.000 1.087 173 W CA -0.912 56.541 57.345 0.179 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 4.544 124.377 119.800 0.055 0.000 2.331 174 Q HA 0.238 4.578 4.340 -0.000 0.000 0.267 174 Q C -0.599 175.037 176.000 -0.607 0.000 1.006 174 Q CA -0.928 54.819 55.803 -0.093 0.000 0.818 174 Q CB 1.470 30.217 28.738 0.015 0.000 1.276 174 Q HN 0.638 nan 8.270 nan 0.000 0.450 175 H N 2.702 121.433 119.070 -0.565 0.000 3.221 175 H HA 0.091 4.647 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 -0.540 0.000 1.419 175 H CB -0.128 29.592 29.762 -0.069 0.000 1.377 175 H HN 0.993 nan 8.280 nan 0.000 0.535 176 G N 3.805 112.090 108.800 -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 -0.383 174.194 174.900 -0.538 0.000 1.924 176 G CA -0.165 44.563 45.100 -0.620 0.000 1.573 176 G HN 0.782 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 -1.867 173.790 176.000 -0.572 0.000 1.086 177 Q CA -0.289 55.266 55.803 -0.414 0.000 1.031 177 Q CB -0.092 28.463 28.738 -0.305 0.000 1.125 177 Q HN 0.435 nan 8.270 nan 0.000 0.389 178 P HA -0.055 nan 4.420 nan 0.000 0.272 178 P C -0.399 176.846 177.300 -0.092 0.000 1.243 178 P CA -0.130 62.769 63.100 -0.335 0.000 0.803 178 P CB 0.265 31.874 31.700 -0.152 0.000 0.974 179 F N 0.535 120.597 119.950 0.186 0.000 2.623 179 F HA 0.073 4.600 4.527 -0.000 0.000 0.383 179 F C -1.191 174.750 175.800 0.235 0.000 1.077 179 F CA -0.947 57.230 58.000 0.294 0.000 1.268 179 F CB -1.290 37.801 39.000 0.152 0.000 1.053 179 F HN 0.198 nan 8.300 nan 0.000 0.571 180 P HA 0.308 nan 4.420 nan 0.000 0.280 180 P C -0.710 176.702 177.300 0.187 0.000 1.244 180 P CA -0.533 62.759 63.100 0.320 0.000 0.784 180 P CB 1.624 33.501 31.700 0.295 0.000 0.913 181 R N 2.691 123.295 120.500 0.174 0.000 2.707 181 R HA 0.680 5.020 4.340 -0.000 0.000 0.272 181 R C -1.321 175.056 176.300 0.130 0.000 1.011 181 R CA -0.528 55.542 56.100 -0.049 0.000 0.893 181 R CB 1.426 31.714 30.300 -0.020 0.000 1.233 181 R HN 0.566 nan 8.270 nan 0.000 0.464 182 F N -1.832 118.152 119.950 0.057 0.000 2.978 182 F HA 0.624 5.151 4.527 -0.000 0.000 0.324 182 F C -1.607 174.225 175.800 0.053 0.000 1.157 182 F CA -0.856 57.177 58.000 0.055 0.000 0.879 182 F CB 0.870 39.903 39.000 0.055 0.000 1.364 182 F HN 0.359 nan 8.300 nan 0.000 0.465 183 S N 0.321 116.249 115.700 0.381 0.000 2.732 183 S HA 0.908 5.378 4.470 -0.000 0.000 0.293 183 S C -1.442 173.326 174.600 0.280 0.000 1.159 183 S CA -0.849 57.495 58.200 0.240 0.000 0.847 183 S CB 2.221 65.507 63.200 0.144 0.000 1.169 183 S HN 0.657 nan 8.310 nan 0.000 0.501 184 I N 1.549 122.248 120.570 0.215 0.000 2.722 184 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 184 I C -2.811 173.422 176.117 0.193 0.000 1.267 184 I CA -2.218 59.194 61.300 0.186 0.000 1.036 184 I CB 2.620 40.731 38.000 0.185 0.000 1.281 184 I HN 0.377 nan 8.210 nan 0.000 0.423 185 P HA 0.033 nan 4.420 nan 0.000 0.271 185 P C -0.652 176.793 177.300 0.242 0.000 1.233 185 P CA -0.102 63.117 63.100 0.198 0.000 0.789 185 P CB 0.414 32.205 31.700 0.151 0.000 0.951 186 F N 1.884 121.876 119.950 0.070 0.000 2.471 186 F HA 0.250 4.777 4.527 -0.000 0.000 0.365 186 F C -0.223 175.589 175.800 0.019 0.000 1.095 186 F CA -0.542 57.461 58.000 0.006 0.000 1.174 186 F CB -0.436 38.466 39.000 -0.162 0.000 1.105 186 F HN 0.025 nan 8.300 nan 0.000 0.535 187 L N 6.634 127.741 121.223 -0.192 0.000 2.466 187 L HA 0.311 4.651 4.340 -0.000 0.000 0.248 187 L C 0.160 176.866 176.870 -0.273 0.000 1.240 187 L CA -0.146 54.624 54.840 -0.116 0.000 1.180 187 L CB -0.660 41.390 42.059 -0.015 0.000 1.413 187 L HN 0.690 nan 8.230 nan 0.000 0.406 188 S N 0.475 115.933 115.700 -0.403 0.000 2.546 188 S HA 0.486 4.956 4.470 -0.000 0.000 0.274 188 S C 0.882 175.482 174.600 0.000 0.000 1.121 188 S CA -0.856 57.207 58.200 -0.227 0.000 0.887 188 S CB 1.438 64.407 63.200 -0.384 0.000 1.094 188 S HN 0.463 nan 8.310 nan 0.000 0.474 189 I N 1.436 122.017 120.570 0.019 0.000 2.830 189 I HA 0.348 4.518 4.170 -0.000 0.000 0.263 189 I C 0.923 177.067 176.117 0.045 0.000 1.230 189 I CA 0.262 61.587 61.300 0.041 0.000 1.480 189 I CB -0.578 37.438 38.000 0.027 0.000 1.095 189 I HN 0.509 nan 8.210 nan 0.000 0.455 190 A N 0.673 123.520 122.820 0.045 0.000 2.279 190 A HA 0.506 4.826 4.320 -0.000 0.000 0.303 190 A C 1.210 178.807 177.584 0.023 0.000 1.108 190 A CA -0.287 51.748 52.037 -0.003 0.000 0.830 190 A CB 0.965 19.941 19.000 -0.040 0.000 1.106 190 A HN 0.171 nan 8.150 nan 0.000 0.493 191 S N -0.512 115.111 115.700 -0.129 0.000 2.522 191 S HA 0.346 4.816 4.470 -0.000 0.000 0.227 191 S C 0.667 175.112 174.600 -0.258 0.000 0.986 191 S CA 0.961 59.034 58.200 -0.212 0.000 0.929 191 S CB -0.298 62.715 63.200 -0.313 0.000 0.769 191 S HN 1.215 nan 8.310 nan 0.000 0.529 192 A N 0.057 122.794 122.820 -0.139 0.000 2.606 192 A HA 0.677 4.997 4.320 -0.000 0.000 0.293 192 A C -1.794 175.778 177.584 -0.020 0.000 1.082 192 A CA -0.715 51.279 52.037 -0.072 0.000 0.685 192 A CB 0.581 19.296 19.000 -0.475 0.000 1.284 192 A HN 0.145 nan 8.150 nan 0.000 0.408 193 Y N 0.379 120.755 120.300 0.127 0.000 2.402 193 Y HA 0.313 4.863 4.550 -0.000 0.000 0.333 193 Y C -0.269 175.675 175.900 0.074 0.000 1.076 193 Y CA -0.020 58.054 58.100 -0.044 0.000 1.299 193 Y CB 0.036 38.404 38.460 -0.152 0.000 1.197 193 Y HN 0.492 nan 8.280 nan 0.000 0.517 194 Y N 3.835 124.265 120.300 0.218 0.000 2.585 194 Y HA 0.028 4.578 4.550 -0.000 0.000 0.354 194 Y C 1.262 177.249 175.900 0.146 0.000 1.024 194 Y CA -0.254 57.973 58.100 0.211 0.000 1.321 194 Y CB 0.655 39.146 38.460 0.051 0.000 1.151 194 Y HN 0.679 nan 8.280 nan 0.000 0.525 195 M N 2.498 122.309 119.600 0.351 0.000 2.319 195 M HA 0.049 4.529 4.480 -0.000 0.000 0.265 195 M C -0.734 175.490 176.300 -0.126 0.000 1.068 195 M CA 1.277 56.643 55.300 0.110 0.000 1.118 195 M CB -0.130 32.587 32.600 0.195 0.000 1.395 195 M HN 0.424 nan 8.290 nan 0.000 0.435 196 F N -2.170 117.938 119.950 0.264 0.000 2.706 196 F HA 0.557 5.083 4.527 -0.000 0.000 0.328 196 F C -0.971 174.994 175.800 0.276 0.000 1.123 196 F CA -1.074 57.054 58.000 0.213 0.000 0.978 196 F CB 1.374 40.471 39.000 0.163 0.000 1.404 196 F HN -0.221 nan 8.300 nan 0.000 0.497 197 Y N 0.571 121.046 120.300 0.292 0.000 2.583 197 Y HA 0.242 4.792 4.550 -0.000 0.000 0.330 197 Y C -1.529 174.484 175.900 0.189 0.000 1.185 197 Y CA -1.969 56.171 58.100 0.066 0.000 1.107 197 Y CB 1.617 39.972 38.460 -0.175 0.000 1.344 197 Y HN 0.583 nan 8.280 nan 0.000 0.463 198 D N 2.050 122.771 120.400 0.535 0.000 2.957 198 D HA 0.500 5.140 4.640 -0.000 0.000 0.352 198 D C -0.113 176.231 176.300 0.074 0.000 1.352 198 D CA 0.432 54.635 54.000 0.338 0.000 0.831 198 D CB 0.151 41.121 40.800 0.283 0.000 1.147 198 D HN 0.781 nan 8.370 nan 0.000 0.467 199 G N -0.479 108.026 108.800 -0.493 0.000 2.714 199 G HA2 0.570 4.530 3.960 -0.000 0.000 0.292 199 G HA3 0.570 4.530 3.960 -0.000 0.000 0.292 199 G C -1.449 173.207 174.900 -0.407 0.000 1.308 199 G CA -0.464 44.277 45.100 -0.599 0.000 0.964 199 G HN 0.022 nan 8.290 nan 0.000 0.484 200 Y N -1.478 118.600 120.300 -0.370 0.000 2.634 200 Y HA 0.388 4.938 4.550 -0.000 0.000 0.340 200 Y C 0.914 176.739 175.900 -0.125 0.000 1.058 200 Y CA -1.013 56.976 58.100 -0.184 0.000 1.081 200 Y CB 1.728 40.103 38.460 -0.142 0.000 1.295 200 Y HN 0.559 nan 8.280 nan 0.000 0.487 201 D N -0.130 120.322 120.400 0.086 0.000 2.117 201 D HA 0.230 4.870 4.640 -0.000 0.000 0.198 201 D C 0.707 177.039 176.300 0.053 0.000 0.982 201 D CA 2.101 56.129 54.000 0.047 0.000 0.828 201 D CB 0.258 41.076 40.800 0.030 0.000 0.967 201 D HN 0.731 nan 8.370 nan 0.000 0.464 202 G N -1.229 107.611 108.800 0.066 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 -0.920 173.972 174.900 -0.013 0.000 1.280 202 G CA -0.534 44.580 45.100 0.023 0.000 0.837 202 G HN -0.134 nan 8.290 nan 0.000 0.482 203 D N -0.281 120.094 120.400 -0.042 0.000 2.348 203 D HA 0.011 4.651 4.640 -0.000 0.000 0.216 203 D C 0.994 177.263 176.300 -0.051 0.000 0.970 203 D CA 0.255 54.213 54.000 -0.071 0.000 0.889 203 D CB 0.070 40.835 40.800 -0.059 0.000 0.912 203 D HN 0.348 nan 8.370 nan 0.000 0.524 204 N N 0.414 119.102 118.700 -0.019 0.000 2.440 204 N HA -0.053 4.687 4.740 -0.000 0.000 0.265 204 N C 0.463 175.976 175.510 0.006 0.000 1.239 204 N CA 0.088 53.136 53.050 -0.004 0.000 0.909 204 N CB 0.542 39.034 38.487 0.007 0.000 1.066 204 N HN -0.169 nan 8.380 nan 0.000 0.474 205 T N 1.872 116.423 114.554 -0.005 0.000 3.584 205 T HA 0.035 4.385 4.350 -0.000 0.000 0.252 205 T C 0.037 174.753 174.700 0.026 0.000 1.103 205 T CA 0.433 62.533 62.100 0.001 0.000 0.977 205 T CB -0.243 68.617 68.868 -0.014 0.000 1.044 205 T HN 0.501 nan 8.240 nan 0.000 0.589 206 S N -0.537 115.186 115.700 0.037 0.000 3.067 206 S HA 0.248 4.718 4.470 -0.000 0.000 0.253 206 S C 0.246 174.877 174.600 0.052 0.000 0.942 206 S CA -0.573 57.651 58.200 0.039 0.000 1.197 206 S CB 0.761 63.973 63.200 0.021 0.000 1.143 206 S HN 0.251 nan 8.310 nan 0.000 0.638 207 S N 2.383 118.134 115.700 0.084 0.000 2.632 207 S HA 0.374 4.844 4.470 -0.000 0.000 0.267 207 S C 0.273 174.939 174.600 0.110 0.000 1.276 207 S CA -0.451 57.808 58.200 0.098 0.000 0.998 207 S CB 0.588 63.858 63.200 0.117 0.000 0.953 207 S HN 0.299 nan 8.310 nan 0.000 0.547 208 K N 1.311 121.736 120.400 0.042 0.000 2.185 208 K HA 0.251 4.571 4.320 -0.000 0.000 0.271 208 K C -1.163 175.347 176.600 -0.150 0.000 1.013 208 K CA -0.281 55.981 56.287 -0.041 0.000 0.943 208 K CB 0.569 33.030 32.500 -0.066 0.000 0.998 208 K HN 0.597 nan 8.250 nan 0.000 0.468 209 Y N 0.227 120.244 120.300 -0.472 0.000 2.317 209 Y HA 0.476 5.026 4.550 -0.000 0.000 0.325 209 Y C -0.527 175.063 175.900 -0.516 0.000 1.066 209 Y CA -0.397 57.179 58.100 -0.873 0.000 1.203 209 Y CB 1.156 38.634 38.460 -1.636 0.000 1.127 209 Y HN 0.838 nan 8.280 nan 0.000 0.451 210 G N 1.774 110.266 108.800 -0.513 0.000 2.344 210 G HA2 0.223 4.183 3.960 -0.000 0.000 0.282 210 G HA3 0.223 4.183 3.960 -0.000 0.000 0.282 210 G C -1.500 173.298 174.900 -0.169 0.000 1.281 210 G CA -0.422 44.417 45.100 -0.434 0.000 0.877 210 G HN 0.844 nan 8.290 nan 0.000 0.494 211 S N 0.007 115.632 115.700 -0.125 0.000 3.065 211 S HA 0.462 4.932 4.470 -0.000 0.000 0.311 211 S C 0.790 175.134 174.600 -0.427 0.000 1.204 211 S CA 1.074 59.206 58.200 -0.113 0.000 1.040 211 S CB -0.021 63.121 63.200 -0.096 0.000 1.436 211 S HN 2.255 nan 8.310 nan 0.000 0.532 212 V N 4.175 123.930 119.914 -0.264 0.000 3.373 212 V HA -0.029 4.091 4.120 -0.000 0.000 0.249 212 V C 1.069 177.023 176.094 -0.234 0.000 1.785 212 V CA 0.816 62.817 62.300 -0.498 0.000 0.924 212 V CB -0.965 30.509 31.823 -0.581 0.000 0.934 212 V HN 0.374 nan 8.190 nan 0.000 0.388 213 V N 2.897 122.734 119.914 -0.129 0.000 2.688 213 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 213 V C 1.879 177.973 176.094 0.000 0.000 1.084 213 V CA 2.815 65.084 62.300 -0.051 0.000 1.103 213 V CB -0.639 31.166 31.823 -0.029 0.000 0.688 213 V HN 0.960 nan 8.190 nan 0.000 0.480 214 T N -1.617 112.935 114.554 -0.002 0.000 3.268 214 T HA 0.289 4.639 4.350 -0.000 0.000 0.258 214 T C 0.145 174.805 174.700 -0.067 0.000 0.966 214 T CA 0.047 62.147 62.100 -0.001 0.000 0.952 214 T CB -0.804 68.090 68.868 0.044 0.000 1.132 214 T HN 0.706 nan 8.240 nan 0.000 0.536 215 N N -0.181 118.430 118.700 -0.148 0.000 2.725 215 N HA 0.133 4.873 4.740 -0.000 0.000 0.225 215 N C -1.417 173.992 175.510 -0.169 0.000 1.465 215 N CA -0.719 52.228 53.050 -0.171 0.000 0.830 215 N CB 0.455 38.806 38.487 -0.227 0.000 1.460 215 N HN 0.296 nan 8.380 nan 0.000 0.538 216 D N 1.832 122.154 120.400 -0.129 0.000 2.485 216 D HA 0.133 4.773 4.640 -0.000 0.000 0.229 216 D C 0.149 176.378 176.300 -0.117 0.000 1.101 216 D CA -0.653 53.270 54.000 -0.128 0.000 0.906 216 D CB 0.722 41.454 40.800 -0.112 0.000 1.019 216 D HN 0.443 nan 8.370 nan 0.000 0.516 217 M N 2.215 121.733 119.600 -0.137 0.000 2.944 217 M HA 0.571 5.051 4.480 -0.000 0.000 0.235 217 M C -0.199 176.038 176.300 -0.105 0.000 1.188 217 M CA -0.249 54.988 55.300 -0.105 0.000 0.688 217 M CB 0.189 32.733 32.600 -0.093 0.000 1.406 217 M HN 0.528 nan 8.290 nan 0.000 0.479 218 G N 1.099 109.796 108.800 -0.173 0.000 2.250 218 G HA2 0.172 4.132 3.960 -0.000 0.000 0.189 218 G HA3 0.172 4.132 3.960 -0.000 0.000 0.189 218 G C -0.365 174.393 174.900 -0.237 0.000 1.298 218 G CA 0.476 45.425 45.100 -0.252 0.000 1.246 218 G HN 1.665 nan 8.290 nan 0.000 0.513 219 T N -2.048 112.381 114.554 -0.209 0.000 2.832 219 T HA 0.387 4.737 4.350 -0.000 0.000 0.284 219 T C -2.115 172.580 174.700 -0.009 0.000 1.778 219 T CA 0.302 62.320 62.100 -0.137 0.000 1.005 219 T CB -0.513 68.270 68.868 -0.142 0.000 2.094 219 T HN 1.786 nan 8.240 nan 0.000 0.528 220 I N 1.854 122.507 120.570 0.138 0.000 2.468 220 I HA 0.506 4.676 4.170 -0.000 0.000 0.284 220 I C -0.064 176.184 176.117 0.219 0.000 1.038 220 I CA -0.603 60.836 61.300 0.232 0.000 1.083 220 I CB 1.551 39.797 38.000 0.411 0.000 1.223 220 I HN 0.855 nan 8.210 nan 0.000 0.443 221 C N 4.048 123.439 119.300 0.151 0.000 2.307 221 C HA 0.618 5.078 4.460 -0.000 0.000 0.340 221 C C 0.885 176.139 174.990 0.440 0.000 1.275 221 C CA -0.327 58.851 59.018 0.266 0.000 1.811 221 C CB 0.570 28.310 27.740 0.000 0.000 2.372 221 C HN 0.792 nan 8.230 nan 0.000 0.531 222 S N 1.921 117.977 115.700 0.593 0.000 2.745 222 S HA 0.874 5.344 4.470 -0.000 0.000 0.292 222 S C -0.552 174.211 174.600 0.271 0.000 1.133 222 S CA -0.523 57.886 58.200 0.348 0.000 0.998 222 S CB 0.953 64.166 63.200 0.020 0.000 1.087 222 S HN 0.841 nan 8.310 nan 0.000 0.551 223 R N 1.315 121.696 120.500 -0.197 0.000 2.633 223 R HA 0.380 4.720 4.340 -0.000 0.000 0.255 223 R C -1.911 174.153 176.300 -0.393 0.000 1.106 223 R CA -0.360 55.427 56.100 -0.521 0.000 0.959 223 R CB 0.801 30.405 30.300 -1.159 0.000 1.259 223 R HN 0.671 nan 8.270 nan 0.000 0.453 224 I N 6.992 127.387 120.570 -0.292 0.000 2.442 224 I HA 0.177 4.347 4.170 -0.000 0.000 0.279 224 I C 0.490 176.523 176.117 -0.140 0.000 1.081 224 I CA -0.543 60.658 61.300 -0.165 0.000 1.197 224 I CB 1.025 38.978 38.000 -0.079 0.000 1.394 224 I HN 0.672 nan 8.210 nan 0.000 0.488 225 V N 4.888 124.698 119.914 -0.172 0.000 2.250 225 V HA -0.365 3.755 4.120 -0.000 0.000 0.253 225 V C 2.510 178.594 176.094 -0.016 0.000 1.065 225 V CA 2.864 65.089 62.300 -0.125 0.000 1.039 225 V CB -1.834 29.937 31.823 -0.087 0.000 0.647 225 V HN 0.895 nan 8.190 nan 0.000 0.446 226 T N -2.996 111.587 114.554 0.048 0.000 2.948 226 T HA -0.294 4.056 4.350 -0.000 0.000 0.260 226 T C 0.774 175.558 174.700 0.140 0.000 1.094 226 T CA 1.709 63.873 62.100 0.107 0.000 1.148 226 T CB -0.364 68.573 68.868 0.115 0.000 0.793 226 T HN 0.680 nan 8.240 nan 0.000 0.548 227 E N -0.432 119.881 120.200 0.188 0.000 6.246 227 E HA -0.098 4.252 4.350 -0.000 0.000 0.348 227 E C -0.492 176.411 176.600 0.504 0.000 1.404 227 E CA 0.366 56.949 56.400 0.304 0.000 2.515 227 E CB -0.728 29.068 29.700 0.159 0.000 1.647 227 E HN 0.484 nan 8.360 nan 0.000 0.458 228 K N 1.333 121.911 120.400 0.297 0.000 2.322 228 K HA 0.172 4.491 4.320 -0.000 0.000 0.283 228 K C -0.282 176.009 176.600 -0.515 0.000 1.042 228 K CA 0.086 56.221 56.287 -0.254 0.000 0.958 228 K CB 0.523 32.890 32.500 -0.221 0.000 0.984 228 K HN 0.216 nan 8.250 nan 0.000 0.473 229 Q N 1.879 120.902 119.800 -1.295 0.000 2.486 229 Q HA 0.165 4.505 4.340 -0.000 0.000 0.274 229 Q C 0.504 175.965 176.000 -0.898 0.000 1.076 229 Q CA -0.609 54.714 55.803 -0.801 0.000 0.872 229 Q CB 1.894 30.405 28.738 -0.379 0.000 1.383 229 Q HN 0.518 nan 8.270 nan 0.000 0.478 230 K N 0.123 120.282 120.400 -0.402 0.000 2.056 230 K HA 0.106 4.426 4.320 -0.000 0.000 0.205 230 K C 0.254 176.791 176.600 -0.105 0.000 1.035 230 K CA 0.423 56.569 56.287 -0.235 0.000 0.955 230 K CB 0.285 32.713 32.500 -0.120 0.000 0.769 230 K HN 0.286 nan 8.250 nan 0.000 0.447 231 L N 2.722 123.921 121.223 -0.039 0.000 2.319 231 L HA 0.222 4.562 4.340 -0.000 0.000 0.280 231 L C 0.470 177.419 176.870 0.131 0.000 1.099 231 L CA 0.343 55.203 54.840 0.035 0.000 0.828 231 L CB 0.927 42.995 42.059 0.014 0.000 1.150 231 L HN 0.266 nan 8.230 nan 0.000 0.442 232 S N 2.147 117.941 115.700 0.158 0.000 2.598 232 S HA 0.531 5.001 4.470 -0.000 0.000 0.256 232 S C -0.028 174.615 174.600 0.071 0.000 1.350 232 S CA -0.337 57.953 58.200 0.151 0.000 0.984 232 S CB 0.962 64.179 63.200 0.028 0.000 0.930 232 S HN 0.515 nan 8.310 nan 0.000 0.577 233 V N -1.255 118.660 119.914 0.001 0.000 3.282 233 V HA 0.857 4.977 4.120 -0.000 0.000 0.295 233 V C -1.063 174.985 176.094 -0.076 0.000 1.451 233 V CA -0.929 61.357 62.300 -0.023 0.000 1.062 233 V CB 1.502 33.323 31.823 -0.002 0.000 1.128 233 V HN 0.699 nan 8.190 nan 0.000 0.456 234 V N 1.942 121.821 119.914 -0.058 0.000 2.668 234 V HA 0.786 4.906 4.120 -0.000 0.000 0.304 234 V C -1.384 174.671 176.094 -0.065 0.000 1.071 234 V CA -0.298 61.957 62.300 -0.075 0.000 0.894 234 V CB 1.564 33.345 31.823 -0.070 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 0.133 176.174 176.117 -0.125 0.000 0.994 235 I CA -0.299 60.944 61.300 -0.094 0.000 1.144 235 I CB 2.127 40.061 38.000 -0.110 0.000 1.314 235 I HN 0.687 nan 8.210 nan 0.000 0.445 236 T N 3.041 117.525 114.554 -0.116 0.000 2.963 236 T HA 0.333 4.683 4.350 -0.000 0.000 0.328 236 T C -0.682 173.935 174.700 -0.138 0.000 1.048 236 T CA -0.489 61.512 62.100 -0.165 0.000 1.033 236 T CB 0.388 69.171 68.868 -0.143 0.000 1.010 236 T HN 0.711 nan 8.240 nan 0.000 0.469 237 T N 4.929 119.373 114.554 -0.183 0.000 2.781 237 T HA 0.339 4.689 4.350 -0.000 0.000 0.305 237 T C -0.210 174.390 174.700 -0.166 0.000 1.001 237 T CA -0.550 61.495 62.100 -0.091 0.000 0.950 237 T CB -0.044 68.844 68.868 0.034 0.000 0.955 237 T HN 0.687 nan 8.240 nan 0.000 0.471 238 H N 4.668 123.662 119.070 -0.126 0.000 2.764 238 H HA 0.273 4.829 4.556 -0.000 0.000 0.341 238 H C 0.089 175.328 175.328 -0.149 0.000 1.072 238 H CA 0.179 56.120 56.048 -0.179 0.000 1.444 238 H CB 0.865 30.569 29.762 -0.096 0.000 1.458 238 H HN 0.579 nan 8.280 nan 0.000 0.572 239 I N 5.068 125.559 120.570 -0.133 0.000 2.371 239 I HA 0.074 4.244 4.170 -0.000 0.000 0.282 239 I C -0.530 175.507 176.117 -0.133 0.000 1.031 239 I CA -0.338 60.904 61.300 -0.096 0.000 1.180 239 I CB 0.290 38.208 38.000 -0.136 0.000 1.336 239 I HN 0.405 nan 8.210 nan 0.000 0.467 240 Y N 5.125 125.408 120.300 -0.029 0.000 2.335 240 Y HA 0.403 4.953 4.550 -0.000 0.000 0.323 240 Y C 0.362 176.291 175.900 0.048 0.000 1.224 240 Y CA -0.017 58.074 58.100 -0.014 0.000 1.241 240 Y CB 0.950 39.356 38.460 -0.089 0.000 1.235 240 Y HN 0.429 nan 8.280 nan 0.000 0.492 241 H N 2.988 122.160 119.070 0.170 0.000 2.954 241 H HA 0.390 4.946 4.556 -0.000 0.000 0.361 241 H C -1.784 173.613 175.328 0.115 0.000 1.122 241 H CA -0.884 55.234 56.048 0.117 0.000 1.217 241 H CB 1.902 31.745 29.762 0.134 0.000 1.776 241 H HN 0.726 nan 8.280 nan 0.000 0.533 242 K N 3.113 123.180 120.400 -0.556 0.000 2.427 242 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 242 K C -1.490 174.753 176.600 -0.595 0.000 0.931 242 K CA -0.764 55.251 56.287 -0.454 0.000 0.793 242 K CB 1.810 34.166 32.500 -0.242 0.000 1.211 242 K HN 0.592 nan 8.250 nan 0.000 0.426 243 A N 4.542 127.144 122.820 -0.364 0.000 2.253 243 A HA 0.363 4.683 4.320 -0.000 0.000 0.316 243 A C -1.054 176.424 177.584 -0.176 0.000 1.327 243 A CA -0.655 51.241 52.037 -0.235 0.000 0.917 243 A CB 0.063 18.801 19.000 -0.436 0.000 1.162 243 A HN 0.723 nan 8.150 nan 0.000 0.535 244 K N 1.960 122.265 120.400 -0.159 0.000 2.376 244 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 244 K C -0.809 175.551 176.600 -0.400 0.000 0.939 244 K CA -0.806 55.279 56.287 -0.337 0.000 0.809 244 K CB 0.740 32.934 32.500 -0.510 0.000 1.121 244 K HN 0.811 nan 8.250 nan 0.000 0.425 245 H N -1.096 118.018 119.070 0.074 0.000 3.004 245 H HA -0.180 4.376 4.556 -0.000 0.000 0.311 245 H C -0.590 174.804 175.328 0.110 0.000 1.311 245 H CA 0.532 56.623 56.048 0.073 0.000 1.182 245 H CB -1.726 28.085 29.762 0.082 0.000 1.400 245 H HN 0.879 nan 8.280 nan 0.000 0.432 246 T N -0.064 114.583 114.554 0.155 0.000 2.909 246 T HA 0.560 4.910 4.350 -0.000 0.000 0.289 246 T C 0.223 174.930 174.700 0.012 0.000 1.005 246 T CA -0.440 61.747 62.100 0.145 0.000 1.084 246 T CB 1.480 70.375 68.868 0.044 0.000 0.975 246 T HN 0.341 nan 8.240 nan 0.000 0.509 247 K N 1.326 121.712 120.400 -0.024 0.000 2.426 247 K HA 0.795 5.115 4.320 -0.000 0.000 0.251 247 K C -1.261 175.014 176.600 -0.542 0.000 0.941 247 K CA -0.626 55.433 56.287 -0.379 0.000 0.808 247 K CB 2.335 34.426 32.500 -0.682 0.000 1.265 247 K HN 0.848 nan 8.250 nan 0.000 0.432 248 A N 2.026 124.326 122.820 -0.867 0.000 2.486 248 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 248 A C -1.818 175.359 177.584 -0.678 0.000 1.048 248 A CA -0.743 50.886 52.037 -0.681 0.000 0.696 248 A CB 1.069 19.385 19.000 -1.140 0.000 1.278 248 A HN 0.555 nan 8.150 nan 0.000 0.405 249 W N 0.417 121.751 121.300 0.056 0.000 2.702 249 W HA 0.441 5.101 4.660 -0.000 0.000 0.331 249 W C -0.398 176.282 176.519 0.268 0.000 1.049 249 W CA -0.590 56.867 57.345 0.186 0.000 1.230 249 W CB 1.430 31.072 29.460 0.303 0.000 1.408 249 W HN 1.099 nan 8.180 nan 0.000 0.492 250 C N 2.805 122.365 119.300 0.433 0.000 2.239 250 C HA -0.177 4.283 4.460 -0.000 0.000 0.235 250 C C -1.743 173.452 174.990 0.341 0.000 1.046 250 C CA -1.495 57.718 59.018 0.326 0.000 2.904 250 C CB -2.740 25.158 27.740 0.263 0.000 1.709 250 C HN 0.202 nan 8.230 nan 0.000 0.325 251 P HA 0.321 nan 4.420 nan 0.000 0.269 251 P C 0.101 177.482 177.300 0.136 0.000 1.215 251 P CA 0.727 64.006 63.100 0.298 0.000 0.780 251 P CB 0.582 32.432 31.700 0.251 0.000 0.898 252 R N 1.790 122.326 120.500 0.060 0.000 2.854 252 R HA 0.535 4.875 4.340 -0.000 0.000 0.271 252 R C -2.548 173.750 176.300 -0.004 0.000 0.994 252 R CA -2.326 53.792 56.100 0.030 0.000 0.945 252 R CB 0.371 30.707 30.300 0.061 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 -2.128 175.175 177.300 0.005 0.000 1.205 253 P CA -0.811 62.285 63.100 -0.008 0.000 0.765 253 P CB -0.181 31.512 31.700 -0.012 0.000 0.828 254 P HA 0.117 nan 4.420 nan 0.000 0.272 254 P C -0.115 177.192 177.300 0.013 0.000 1.248 254 P CA -0.181 62.927 63.100 0.012 0.000 0.799 254 P CB 0.643 32.341 31.700 -0.002 0.000 0.997 255 R N -0.039 120.469 120.500 0.014 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 -0.110 0.000 1.029 255 R CA -0.014 56.055 56.100 -0.051 0.000 0.929 255 R CB 0.333 30.570 30.300 -0.105 0.000 1.046 255 R HN 0.504 nan 8.270 nan 0.000 0.461 256 A N 4.202 126.942 122.820 -0.132 0.000 2.469 256 A HA 0.273 4.593 4.320 -0.000 0.000 0.245 256 A C -0.549 176.940 177.584 -0.159 0.000 1.221 256 A CA -0.189 51.772 52.037 -0.127 0.000 0.946 256 A CB 0.646 19.584 19.000 -0.102 0.000 1.049 256 A HN 0.393 nan 8.150 nan 0.000 0.529 257 V N 2.845 122.632 119.914 -0.211 0.000 2.417 257 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 257 V C -2.508 173.437 176.094 -0.247 0.000 1.024 257 V CA -2.127 60.057 62.300 -0.194 0.000 0.861 257 V CB 1.683 33.360 31.823 -0.242 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 -0.879 176.392 177.300 -0.048 0.000 1.199 258 P CA 0.233 63.255 63.100 -0.129 0.000 0.763 258 P CB 0.110 31.801 31.700 -0.016 0.000 0.790 259 Y N 1.506 121.856 120.300 0.082 0.000 2.262 259 Y HA 0.530 5.080 4.550 -0.000 0.000 0.368 259 Y C 1.349 177.309 175.900 0.101 0.000 1.352 259 Y CA -0.253 57.905 58.100 0.098 0.000 1.760 259 Y CB -0.391 38.120 38.460 0.084 0.000 1.627 259 Y HN 0.396 nan 8.280 nan 0.000 0.606 260 T N -2.021 112.745 114.554 0.354 0.000 3.767 260 T HA 0.421 4.771 4.350 -0.000 0.000 0.360 260 T C -1.518 173.469 174.700 0.478 0.000 1.181 260 T CA -0.970 61.345 62.100 0.358 0.000 1.110 260 T CB 0.024 69.069 68.868 0.294 0.000 1.201 260 T HN 0.984 nan 8.240 nan 0.000 0.474 261 H N 0.295 119.365 119.070 -0.000 0.000 4.861 261 H HA -0.068 4.488 4.556 -0.000 0.000 0.261 261 H C -0.449 174.812 175.328 -0.112 0.000 0.539 261 H CA 0.073 56.089 56.048 -0.053 0.000 0.738 261 H CB -1.195 28.546 29.762 -0.036 0.000 0.876 261 H HN 1.128 nan 8.280 nan 0.000 0.310 262 S N 0.150 115.820 115.700 -0.050 0.000 2.648 262 S HA 0.461 4.931 4.470 -0.000 0.000 0.305 262 S C 0.114 174.626 174.600 -0.147 0.000 1.094 262 S CA -0.471 57.592 58.200 -0.228 0.000 0.983 262 S CB 2.467 65.400 63.200 -0.444 0.000 1.101 262 S HN 0.920 nan 8.310 nan 0.000 0.514 263 H N -1.923 117.063 119.070 -0.141 0.000 3.109 263 H HA -0.119 4.437 4.556 -0.000 0.000 0.245 263 H C -0.075 175.169 175.328 -0.140 0.000 1.187 263 H CA 0.782 56.741 56.048 -0.148 0.000 1.136 263 H CB -2.455 27.221 29.762 -0.143 0.000 1.243 263 H HN 1.068 nan 8.280 nan 0.000 0.328 264 V N -4.207 115.712 119.914 0.009 0.000 3.159 264 V HA 0.684 4.804 4.120 -0.000 0.000 0.308 264 V C 1.044 177.178 176.094 0.066 0.000 1.190 264 V CA -0.065 62.224 62.300 -0.018 0.000 1.037 264 V CB 2.191 33.991 31.823 -0.037 0.000 1.060 264 V HN 0.171 nan 8.190 nan 0.000 0.437 265 T N -0.536 114.071 114.554 0.089 0.000 3.040 265 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 265 T C 0.813 175.633 174.700 0.200 0.000 1.064 265 T CA 0.364 62.592 62.100 0.212 0.000 1.110 265 T CB -0.607 68.396 68.868 0.226 0.000 0.921 265 T HN 0.754 nan 8.240 nan 0.000 0.480 266 N N 2.290 121.023 118.700 0.054 0.000 1.935 266 N HA -0.106 4.634 4.740 -0.000 0.000 0.304 266 N C 0.330 175.854 175.510 0.023 0.000 1.286 266 N CA 1.135 54.140 53.050 -0.075 0.000 0.798 266 N CB 0.192 38.583 38.487 -0.161 0.000 1.028 266 N HN 0.742 nan 8.380 nan 0.000 0.494 267 Y N -0.169 120.134 120.300 0.004 0.000 2.673 267 Y HA 0.345 4.895 4.550 -0.000 0.000 0.278 267 Y C 0.843 176.738 175.900 -0.007 0.000 1.127 267 Y CA -0.768 57.336 58.100 0.006 0.000 1.261 267 Y CB -0.232 38.227 38.460 -0.002 0.000 1.412 267 Y HN 0.120 nan 8.280 nan 0.000 0.496 268 M N 5.344 124.765 119.600 -0.298 0.000 2.493 268 M HA -0.091 4.389 4.480 -0.000 0.000 0.517 268 M C -2.406 173.878 176.300 -0.027 0.000 1.511 268 M CA -0.575 54.636 55.300 -0.148 0.000 0.905 268 M CB -1.434 30.991 32.600 -0.292 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 -0.514 176.801 177.300 0.026 0.000 1.240 269 P CA -0.223 62.907 63.100 0.050 0.000 0.791 269 P CB 0.579 32.318 31.700 0.066 0.000 0.978 270 E N 0.527 120.745 120.200 0.030 0.000 1.985 270 E HA 0.103 4.453 4.350 -0.000 0.000 0.268 270 E C 0.411 177.024 176.600 0.022 0.000 1.219 270 E CA 0.386 56.800 56.400 0.023 0.000 0.942 270 E CB -0.501 29.216 29.700 0.029 0.000 1.045 270 E HN 0.428 nan 8.360 nan 0.000 0.413 271 T N 1.702 116.266 114.554 0.016 0.000 12.940 271 T HA -0.277 4.073 4.350 -0.000 0.000 0.419 271 T C 1.026 175.739 174.700 0.022 0.000 1.444 271 T CA 1.308 63.418 62.100 0.017 0.000 2.373 271 T CB -1.566 67.311 68.868 0.015 0.000 2.821 271 T HN 0.774 nan 8.240 nan 0.000 0.696 272 G N 3.430 112.245 108.800 0.025 0.000 2.238 272 G HA2 0.259 4.219 3.960 -0.000 0.000 0.234 272 G HA3 0.259 4.219 3.960 -0.000 0.000 0.234 272 G C -0.154 174.765 174.900 0.032 0.000 1.181 272 G CA 0.353 45.469 45.100 0.026 0.000 0.871 272 G HN 0.630 nan 8.290 nan 0.000 0.490 273 D N 0.152 120.569 120.400 0.028 0.000 2.449 273 D HA 0.021 4.661 4.640 -0.000 0.000 0.236 273 D C 0.633 176.958 176.300 0.042 0.000 1.149 273 D CA -0.163 53.857 54.000 0.034 0.000 0.878 273 D CB 1.385 42.199 40.800 0.023 0.000 1.198 273 D HN 0.094 nan 8.370 nan 0.000 0.446 274 V N 3.244 123.194 119.914 0.061 0.000 2.485 274 V HA 0.025 4.145 4.120 -0.000 0.000 0.287 274 V C 0.481 176.578 176.094 0.005 0.000 1.022 274 V CA 0.730 63.067 62.300 0.062 0.000 1.067 274 V CB 0.847 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 5.316 119.869 114.554 -0.001 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 -0.048 0.000 1.005 275 T CA -0.058 62.030 62.100 -0.020 0.000 1.025 275 T CB 1.373 70.237 68.868 -0.006 0.000 0.977 275 T HN 0.961 nan 8.240 nan 0.000 0.458 276 T N 0.543 115.066 114.554 -0.052 0.000 2.883 276 T HA 0.637 4.987 4.350 -0.000 0.000 0.296 276 T C 1.218 175.891 174.700 -0.045 0.000 1.117 276 T CA -0.072 61.989 62.100 -0.065 0.000 1.006 276 T CB 1.144 69.963 68.868 -0.081 0.000 1.191 276 T HN 0.482 nan 8.240 nan 0.000 0.508 277 A N 2.193 124.985 122.820 -0.047 0.000 2.067 277 A HA 0.256 4.576 4.320 -0.000 0.000 0.219 277 A C 1.204 178.771 177.584 -0.028 0.000 1.158 277 A CA 0.450 52.467 52.037 -0.034 0.000 0.661 277 A CB -1.023 17.956 19.000 -0.034 0.000 0.801 277 A HN 0.815 nan 8.150 nan 0.000 0.452 278 I N 0.619 121.170 120.570 -0.032 0.000 2.775 278 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 278 I C 0.148 176.252 176.117 -0.020 0.000 1.203 278 I CA 0.058 61.343 61.300 -0.026 0.000 1.433 278 I CB 0.125 38.107 38.000 -0.029 0.000 1.354 278 I HN -0.108 nan 8.210 nan 0.000 0.579 279 V N 6.703 126.607 119.914 -0.017 0.000 2.837 279 V HA 0.358 4.478 4.120 -0.000 0.000 0.310 279 V C 0.321 176.408 176.094 -0.012 0.000 1.059 279 V CA -0.595 61.697 62.300 -0.013 0.000 1.004 279 V CB 1.989 33.805 31.823 -0.011 0.000 1.045 279 V HN 0.659 nan 8.190 nan 0.000 0.465 280 R N 1.683 122.177 120.500 -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 1.130 121.626 120.500 -0.007 0.000 2.732 281 R HA 0.301 4.641 4.340 -0.000 0.000 0.278 281 R C -0.105 176.192 176.300 -0.005 0.000 0.976 281 R CA -0.258 55.838 56.100 -0.006 0.000 0.963 281 R CB 0.973 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 -0.188 118.509 118.700 -0.004 0.000 2.135 282 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 282 N C -0.455 175.053 175.510 -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 -0.650 113.902 114.554 -0.004 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 -0.054 120.514 120.570 -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 1.229 62.526 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 -0.580 68.286 68.868 -0.003 0.000 0.864 285 T HN 0.707 nan 8.240 nan 0.000 0.481 286 T N -0.227 114.325 114.554 -0.003 0.000 2.848 286 T HA 0.818 5.168 4.350 -0.000 0.000 0.285 286 T C -0.438 174.260 174.700 -0.004 0.000 0.995 286 T CA -1.038 61.060 62.100 -0.003 0.000 0.970 286 T CB 2.192 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 0.000 122.817 122.820 -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 52.034 52.037 -0.005 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