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 3ip3_1_H DATA FIRST_RESID 2 DATA SEQUENCE LKICVIGSSG HFRYALEGLD EECSITGIAP GVPEEDLSKL EKAISEXNIK DATA SEQUENCE PKKYNNWWEX LEKEKPDILV INTVFSLNGK ILLEALERKI HAFVEKPIAT DATA SEQUENCE TFEDLEKIRS VYQKVRNEVF FTAXFGIRYR PHFLTAKKLV SEGAVGEIRL DATA SEQUENCE VNTQKSYKLG QRPDFYKKRE TYGGTIPWVG IHAIDWIHWI TGKKFLSVYA DATA SEQUENCE THSRLHNSGH GELETTALCH FTLENEVFAS LSIDYLRPQG APTHDDDRXR DATA SEQUENCE IVGTRGIVEV INERVFLTDE KGHREVPLVE KGQIFEDFLR EIRGQGKCXV DATA SEQUENCE TPEDSILTTE IALKARLSAD TGQIVLIEG 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.933 176.870 0.104 0.000 1.165 2 L CA 0.000 54.898 54.840 0.097 0.000 0.813 2 L CB 0.000 42.133 42.059 0.123 0.000 0.961 3 K N 3.869 124.329 120.400 0.101 0.000 2.267 3 K HA 0.616 4.937 4.320 0.000 0.000 0.282 3 K C -0.851 175.818 176.600 0.116 0.000 1.078 3 K CA -0.391 55.951 56.287 0.093 0.000 0.903 3 K CB 1.241 33.782 32.500 0.070 0.000 1.111 3 K HN 0.389 nan 8.250 nan 0.000 0.475 4 I N 2.368 123.007 120.570 0.114 0.000 2.359 4 I HA 0.228 4.398 4.170 0.000 0.000 0.294 4 I C -0.138 176.032 176.117 0.089 0.000 0.987 4 I CA -0.829 60.547 61.300 0.127 0.000 1.225 4 I CB 1.400 39.473 38.000 0.122 0.000 1.366 4 I HN 0.470 nan 8.210 nan 0.000 0.466 5 C N 5.749 125.102 119.300 0.087 0.000 2.345 5 C HA 0.548 5.009 4.460 0.000 0.000 0.323 5 C C 0.178 175.201 174.990 0.054 0.000 1.276 5 C CA -0.480 58.571 59.018 0.055 0.000 1.543 5 C CB 1.284 29.040 27.740 0.026 0.000 2.211 5 C HN 0.534 nan 8.230 nan 0.000 0.493 6 V N 6.336 126.274 119.914 0.040 0.000 2.266 6 V HA 0.315 4.435 4.120 0.000 0.000 0.271 6 V C 0.094 176.194 176.094 0.011 0.000 1.032 6 V CA -0.112 62.209 62.300 0.034 0.000 0.806 6 V CB 0.239 32.081 31.823 0.031 0.000 1.052 6 V HN 0.724 nan 8.190 nan 0.000 0.449 7 I N 4.179 124.737 120.570 -0.020 0.000 2.496 7 I HA 0.552 4.722 4.170 0.000 0.000 0.285 7 I C 1.228 177.304 176.117 -0.068 0.000 1.080 7 I CA 0.650 61.912 61.300 -0.065 0.000 1.404 7 I CB 0.423 38.303 38.000 -0.201 0.000 1.403 7 I HN 0.795 nan 8.210 nan 0.000 0.539 8 G N 4.393 113.157 108.800 -0.060 0.000 2.846 8 G HA2 -0.201 3.759 3.960 0.000 0.000 0.660 8 G HA3 -0.201 3.759 3.960 0.000 0.000 0.660 8 G C -0.078 174.799 174.900 -0.037 0.000 1.464 8 G CA -0.088 44.968 45.100 -0.074 0.000 0.891 8 G HN 0.757 nan 8.290 nan 0.000 0.552 9 S N -0.549 115.131 115.700 -0.033 0.000 2.598 9 S HA 0.554 5.025 4.470 0.000 0.000 0.209 9 S C 1.161 175.843 174.600 0.137 0.000 1.029 9 S CA 0.782 59.011 58.200 0.047 0.000 1.172 9 S CB -0.185 62.932 63.200 -0.137 0.000 1.427 9 S HN 1.145 nan 8.310 nan 0.000 0.418 10 S N 0.123 115.875 115.700 0.087 0.000 2.475 10 S HA 0.322 4.792 4.470 0.000 0.000 0.224 10 S C 1.203 175.964 174.600 0.269 0.000 1.042 10 S CA 0.286 58.543 58.200 0.095 0.000 0.935 10 S CB 0.190 63.229 63.200 -0.268 0.000 0.801 10 S HN 0.693 nan 8.310 nan 0.000 0.509 11 G N 0.333 109.303 108.800 0.283 0.000 2.568 11 G HA2 0.444 4.404 3.960 0.000 0.000 0.293 11 G HA3 0.444 4.404 3.960 0.000 0.000 0.293 11 G C -1.155 173.820 174.900 0.125 0.000 1.347 11 G CA -0.845 44.417 45.100 0.271 0.000 1.039 11 G HN 0.439 nan 8.290 nan 0.000 0.523 12 H N 0.606 119.822 119.070 0.243 0.000 3.224 12 H HA 0.143 4.699 4.556 0.000 0.000 0.265 12 H C 0.982 176.305 175.328 -0.007 0.000 1.461 12 H CA -0.240 55.776 56.048 -0.054 0.000 1.509 12 H CB -0.247 29.538 29.762 0.040 0.000 1.686 12 H HN 0.474 nan 8.280 nan 0.000 0.514 13 F N 0.968 121.041 119.950 0.205 0.000 2.216 13 F HA -0.164 4.364 4.527 0.000 0.000 0.300 13 F C 1.976 177.835 175.800 0.099 0.000 1.085 13 F CA 0.321 58.402 58.000 0.134 0.000 1.326 13 F CB -0.404 38.636 39.000 0.066 0.000 1.027 13 F HN 0.230 nan 8.300 nan 0.000 0.497 14 R N -0.006 120.284 120.500 -0.349 0.000 2.159 14 R HA -0.302 4.038 4.340 0.000 0.000 0.249 14 R C 1.972 178.222 176.300 -0.083 0.000 1.136 14 R CA 2.403 58.365 56.100 -0.231 0.000 0.951 14 R CB -1.862 28.148 30.300 -0.484 0.000 0.876 14 R HN 0.295 nan 8.270 nan 0.000 0.440 15 Y N 1.148 121.462 120.300 0.023 0.000 2.181 15 Y HA -0.281 4.269 4.550 0.001 0.000 0.284 15 Y C 2.796 178.684 175.900 -0.019 0.000 1.179 15 Y CA 1.379 59.527 58.100 0.081 0.000 1.179 15 Y CB -0.658 37.962 38.460 0.266 0.000 0.973 15 Y HN 0.268 nan 8.280 nan 0.000 0.519 16 A N -0.178 122.623 122.820 -0.031 0.000 1.872 16 A HA -0.114 4.206 4.320 0.000 0.000 0.214 16 A C 2.291 179.646 177.584 -0.381 0.000 1.187 16 A CA 1.484 53.122 52.037 -0.666 0.000 0.614 16 A CB -1.069 17.302 19.000 -1.049 0.000 0.826 16 A HN 0.431 nan 8.150 nan 0.000 0.442 17 L N -0.516 120.604 121.223 -0.172 0.000 2.013 17 L HA -0.228 4.112 4.340 0.000 0.000 0.212 17 L C 1.981 178.825 176.870 -0.043 0.000 1.073 17 L CA 1.794 56.584 54.840 -0.083 0.000 0.753 17 L CB -0.854 41.207 42.059 0.003 0.000 0.890 17 L HN 0.379 nan 8.230 nan 0.000 0.432 18 E N 0.060 120.248 120.200 -0.020 0.000 2.485 18 E HA 0.003 4.353 4.350 0.000 0.000 0.194 18 E C 1.472 178.087 176.600 0.026 0.000 1.098 18 E CA 0.617 57.021 56.400 0.006 0.000 0.878 18 E CB -0.025 29.679 29.700 0.008 0.000 0.939 18 E HN 0.455 nan 8.360 nan 0.000 0.503 19 G N -0.265 108.552 108.800 0.029 0.000 3.342 19 G HA2 0.185 4.146 3.960 0.000 0.000 0.252 19 G HA3 0.185 4.146 3.960 0.000 0.000 0.252 19 G C 0.206 175.177 174.900 0.119 0.000 1.011 19 G CA -0.425 44.726 45.100 0.085 0.000 0.869 19 G HN 0.049 nan 8.290 nan 0.000 0.514 20 L N 1.720 122.980 121.223 0.061 0.000 2.482 20 L HA 0.352 4.692 4.340 0.000 0.000 0.273 20 L C 0.690 177.601 176.870 0.068 0.000 1.228 20 L CA -0.023 54.861 54.840 0.073 0.000 0.827 20 L CB 0.694 42.758 42.059 0.009 0.000 1.099 20 L HN 0.371 nan 8.230 nan 0.000 0.494 21 D N -0.545 119.899 120.400 0.073 0.000 3.603 21 D HA 0.128 4.769 4.640 0.000 0.000 0.280 21 D C 0.647 176.975 176.300 0.046 0.000 1.435 21 D CA -0.401 53.630 54.000 0.051 0.000 1.005 21 D CB 0.160 40.988 40.800 0.046 0.000 1.321 21 D HN 0.246 nan 8.370 nan 0.000 0.639 22 E N 0.090 120.313 120.200 0.039 0.000 2.006 22 E HA -0.048 4.303 4.350 0.000 0.000 0.192 22 E C 1.500 178.125 176.600 0.040 0.000 0.993 22 E CA 1.276 57.696 56.400 0.034 0.000 0.808 22 E CB -0.198 29.518 29.700 0.026 0.000 0.764 22 E HN 0.421 nan 8.360 nan 0.000 0.449 23 E N -0.499 119.728 120.200 0.045 0.000 2.533 23 E HA -0.072 4.278 4.350 0.000 0.000 0.203 23 E C -0.299 176.345 176.600 0.073 0.000 1.101 23 E CA 0.258 56.690 56.400 0.054 0.000 0.894 23 E CB -0.415 29.315 29.700 0.051 0.000 0.843 23 E HN 0.120 nan 8.360 nan 0.000 0.552 24 C N 1.587 120.931 119.300 0.073 0.000 2.293 24 C HA 0.454 4.914 4.460 0.000 0.000 0.323 24 C C 0.006 175.032 174.990 0.059 0.000 1.240 24 C CA -0.600 58.471 59.018 0.088 0.000 1.497 24 C CB -0.212 27.592 27.740 0.107 0.000 2.171 24 C HN 0.213 nan 8.230 nan 0.000 0.465 25 S N 2.733 118.468 115.700 0.059 0.000 2.560 25 S HA 0.549 5.020 4.470 0.000 0.000 0.283 25 S C -1.019 173.610 174.600 0.048 0.000 1.141 25 S CA -0.726 57.499 58.200 0.041 0.000 0.902 25 S CB 0.200 63.421 63.200 0.035 0.000 1.104 25 S HN 0.518 nan 8.310 nan 0.000 0.454 26 I N 2.579 123.170 120.570 0.036 0.000 2.648 26 I HA 0.189 4.359 4.170 0.000 0.000 0.284 26 I C 1.681 177.829 176.117 0.051 0.000 1.153 26 I CA 0.021 61.347 61.300 0.044 0.000 1.426 26 I CB 0.904 38.922 38.000 0.029 0.000 1.381 26 I HN 0.988 nan 8.210 nan 0.000 0.571 27 T N 0.919 115.511 114.554 0.063 0.000 3.092 27 T HA 0.461 4.811 4.350 0.000 0.000 0.258 27 T C 0.402 175.161 174.700 0.099 0.000 1.031 27 T CA -0.071 62.071 62.100 0.071 0.000 0.925 27 T CB 0.117 69.025 68.868 0.067 0.000 1.036 27 T HN 0.911 nan 8.240 nan 0.000 0.544 28 G N 1.343 110.202 108.800 0.098 0.000 2.503 28 G HA2 0.483 4.443 3.960 0.000 0.000 0.305 28 G HA3 0.483 4.443 3.960 0.000 0.000 0.305 28 G C -1.173 173.791 174.900 0.107 0.000 1.575 28 G CA -0.845 44.343 45.100 0.146 0.000 0.890 28 G HN 0.649 nan 8.290 nan 0.000 0.612 29 I N -0.417 120.242 120.570 0.147 0.000 3.133 29 I HA 1.045 5.215 4.170 0.000 0.000 0.311 29 I C 0.079 176.293 176.117 0.161 0.000 1.072 29 I CA -1.366 59.996 61.300 0.103 0.000 1.015 29 I CB 2.431 40.466 38.000 0.058 0.000 1.233 29 I HN 1.366 nan 8.210 nan 0.000 0.473 30 A N 1.796 124.688 122.820 0.119 0.000 2.597 30 A HA 0.800 5.120 4.320 0.000 0.000 0.292 30 A C -3.126 174.528 177.584 0.117 0.000 1.057 30 A CA -1.076 51.064 52.037 0.172 0.000 0.674 30 A CB 1.141 20.279 19.000 0.229 0.000 1.278 30 A HN 0.571 nan 8.150 nan 0.000 0.416 31 P HA 0.367 nan 4.420 nan 0.000 0.284 31 P C 0.801 178.199 177.300 0.164 0.000 1.258 31 P CA 0.309 63.461 63.100 0.087 0.000 0.824 31 P CB 1.538 33.276 31.700 0.063 0.000 1.038 32 G N 1.978 110.796 108.800 0.030 0.000 2.464 32 G HA2 -0.004 3.956 3.960 0.000 0.000 0.214 32 G HA3 -0.004 3.956 3.960 0.000 0.000 0.214 32 G C 0.369 175.381 174.900 0.185 0.000 1.218 32 G CA 0.725 45.836 45.100 0.019 0.000 0.794 32 G HN 0.555 nan 8.290 nan 0.000 0.542 33 V N -1.954 117.984 119.914 0.041 0.000 2.617 33 V HA 0.463 4.583 4.120 0.000 0.000 0.298 33 V C -1.488 174.629 176.094 0.039 0.000 1.048 33 V CA -1.872 60.453 62.300 0.041 0.000 0.964 33 V CB 1.563 33.368 31.823 -0.030 0.000 1.004 33 V HN 0.015 nan 8.190 nan 0.000 0.466 34 P HA -0.157 nan 4.420 nan 0.000 0.218 34 P C 0.835 178.141 177.300 0.009 0.000 1.146 34 P CA 1.747 64.862 63.100 0.025 0.000 0.813 34 P CB 0.052 31.758 31.700 0.009 0.000 0.778 35 E N -0.771 119.427 120.200 -0.004 0.000 2.394 35 E HA 0.101 4.451 4.350 0.000 0.000 0.191 35 E C 0.262 176.850 176.600 -0.020 0.000 1.044 35 E CA -0.241 56.153 56.400 -0.010 0.000 0.939 35 E CB -0.269 29.425 29.700 -0.009 0.000 1.089 35 E HN 0.273 nan 8.360 nan 0.000 0.456 36 E N 2.477 122.660 120.200 -0.027 0.000 2.115 36 E HA 0.006 4.357 4.350 0.000 0.000 0.282 36 E C -0.631 175.947 176.600 -0.036 0.000 0.987 36 E CA -0.557 55.813 56.400 -0.050 0.000 0.797 36 E CB 0.732 30.380 29.700 -0.085 0.000 1.086 36 E HN 0.155 nan 8.360 nan 0.000 0.397 37 D N 4.397 124.779 120.400 -0.030 0.000 2.472 37 D HA -0.050 4.590 4.640 0.000 0.000 0.237 37 D C 0.234 176.509 176.300 -0.041 0.000 1.141 37 D CA 0.393 54.377 54.000 -0.026 0.000 0.875 37 D CB 0.790 41.582 40.800 -0.013 0.000 1.192 37 D HN 0.555 nan 8.370 nan 0.000 0.450 38 L N 2.611 123.802 121.223 -0.053 0.000 3.333 38 L HA 0.060 4.401 4.340 0.000 0.000 0.299 38 L C 2.074 178.876 176.870 -0.113 0.000 1.256 38 L CA -0.390 54.394 54.840 -0.092 0.000 1.037 38 L CB 0.295 42.302 42.059 -0.087 0.000 1.423 38 L HN 0.238 nan 8.230 nan 0.000 0.605 39 S N 0.952 116.609 115.700 -0.071 0.000 2.374 39 S HA -0.198 4.272 4.470 0.000 0.000 0.227 39 S C 1.877 176.432 174.600 -0.076 0.000 1.037 39 S CA 1.729 59.893 58.200 -0.059 0.000 1.024 39 S CB -0.040 63.143 63.200 -0.028 0.000 0.861 39 S HN 0.464 nan 8.310 nan 0.000 0.456 40 K N 0.466 120.819 120.400 -0.078 0.000 2.211 40 K HA -0.006 4.314 4.320 0.000 0.000 0.203 40 K C 1.999 178.412 176.600 -0.312 0.000 1.050 40 K CA 0.714 56.974 56.287 -0.045 0.000 0.945 40 K CB -0.227 32.365 32.500 0.153 0.000 0.732 40 K HN 0.212 nan 8.250 nan 0.000 0.451 41 L N 1.839 122.728 121.223 -0.556 0.000 1.982 41 L HA -0.108 4.232 4.340 0.000 0.000 0.206 41 L C 1.875 178.540 176.870 -0.342 0.000 1.078 41 L CA 1.766 56.144 54.840 -0.770 0.000 0.749 41 L CB -0.358 41.336 42.059 -0.609 0.000 0.894 41 L HN 0.043 nan 8.230 nan 0.000 0.436 42 E N -0.210 119.866 120.200 -0.206 0.000 2.058 42 E HA -0.231 4.119 4.350 0.000 0.000 0.194 42 E C 1.182 177.739 176.600 -0.072 0.000 0.997 42 E CA 1.512 57.846 56.400 -0.111 0.000 0.801 42 E CB -0.119 29.534 29.700 -0.078 0.000 0.746 42 E HN 0.240 nan 8.360 nan 0.000 0.450 43 K N -0.410 119.952 120.400 -0.063 0.000 2.836 43 K HA 0.153 4.473 4.320 0.000 0.000 0.236 43 K C 0.198 176.796 176.600 -0.005 0.000 1.015 43 K CA 0.389 56.660 56.287 -0.026 0.000 1.194 43 K CB 0.523 33.013 32.500 -0.017 0.000 1.002 43 K HN 0.165 nan 8.250 nan 0.000 0.479 44 A N -0.655 122.160 122.820 -0.009 0.000 1.827 44 A HA 0.116 4.436 4.320 0.000 0.000 0.196 44 A C 1.481 179.083 177.584 0.031 0.000 1.833 44 A CA -0.122 51.939 52.037 0.040 0.000 1.363 44 A CB -0.215 18.860 19.000 0.125 0.000 1.439 44 A HN 0.279 nan 8.150 nan 0.000 0.391 45 I N -0.711 119.855 120.570 -0.006 0.000 2.406 45 I HA -0.022 4.148 4.170 0.000 0.000 0.249 45 I C 2.121 178.236 176.117 -0.003 0.000 1.122 45 I CA 2.018 63.316 61.300 -0.004 0.000 1.431 45 I CB -0.306 37.676 38.000 -0.030 0.000 1.087 45 I HN 0.184 nan 8.210 nan 0.000 0.424 46 S N 0.465 116.159 115.700 -0.009 0.000 2.428 46 S HA 0.001 4.471 4.470 0.000 0.000 0.230 46 S C 0.897 175.498 174.600 0.001 0.000 1.014 46 S CA 0.052 58.249 58.200 -0.005 0.000 0.957 46 S CB -0.826 62.369 63.200 -0.010 0.000 0.784 46 S HN 0.614 nan 8.310 nan 0.000 0.499 50 I N 2.309 122.883 120.570 0.007 0.000 2.815 50 I HA 0.013 4.183 4.170 0.000 0.000 0.291 50 I C -0.123 175.997 176.117 0.005 0.000 1.209 50 I CA 0.907 62.212 61.300 0.008 0.000 1.431 50 I CB 0.106 38.114 38.000 0.014 0.000 1.351 50 I HN 0.376 nan 8.210 nan 0.000 0.585 51 K N 8.956 129.359 120.400 0.005 0.000 2.640 51 K HA 0.522 4.842 4.320 0.000 0.000 0.245 51 K C -2.565 174.042 176.600 0.011 0.000 0.962 51 K CA -1.172 55.117 56.287 0.003 0.000 0.896 51 K CB 1.712 34.210 32.500 -0.004 0.000 1.147 51 K HN 0.416 nan 8.250 nan 0.000 0.445 52 P HA 0.297 nan 4.420 nan 0.000 0.336 52 P C -1.238 176.087 177.300 0.042 0.000 1.288 52 P CA -0.747 62.375 63.100 0.037 0.000 0.766 52 P CB 0.495 32.227 31.700 0.053 0.000 1.461 53 K N 0.577 121.019 120.400 0.070 0.000 2.336 53 K HA 0.095 4.415 4.320 0.000 0.000 0.290 53 K C 0.296 176.962 176.600 0.111 0.000 1.067 53 K CA 0.113 56.432 56.287 0.054 0.000 0.962 53 K CB -0.680 31.862 32.500 0.069 0.000 1.008 53 K HN 0.233 nan 8.250 nan 0.000 0.467 54 K N 3.824 124.243 120.400 0.032 0.000 2.350 54 K HA 0.067 4.388 4.320 0.000 0.000 0.279 54 K C -0.927 175.682 176.600 0.014 0.000 1.027 54 K CA -0.103 56.225 56.287 0.068 0.000 0.969 54 K CB 0.358 32.869 32.500 0.017 0.000 0.954 54 K HN 0.442 nan 8.250 nan 0.000 0.474 55 Y N 1.572 121.891 120.300 0.032 0.000 2.650 55 Y HA 0.266 4.816 4.550 0.001 0.000 0.331 55 Y C 0.930 176.854 175.900 0.039 0.000 1.082 55 Y CA -0.665 57.459 58.100 0.040 0.000 1.171 55 Y CB 1.710 40.209 38.460 0.066 0.000 1.326 55 Y HN 0.663 nan 8.280 nan 0.000 0.513 56 N N 0.270 119.098 118.700 0.213 0.000 2.159 56 N HA 0.030 4.770 4.740 0.000 0.000 0.217 56 N C -0.980 174.609 175.510 0.131 0.000 1.223 56 N CA 0.282 53.411 53.050 0.131 0.000 0.896 56 N CB 0.599 39.121 38.487 0.058 0.000 1.064 56 N HN 0.481 nan 8.380 nan 0.000 0.518 57 N N 0.801 119.617 118.700 0.194 0.000 2.549 57 N HA 0.048 4.788 4.740 0.000 0.000 0.290 57 N C 0.688 176.226 175.510 0.047 0.000 1.122 57 N CA -0.401 52.679 53.050 0.050 0.000 0.885 57 N CB 0.878 39.374 38.487 0.015 0.000 1.455 57 N HN 0.085 nan 8.380 nan 0.000 0.521 58 W N 2.979 124.314 121.300 0.057 0.000 2.467 58 W HA 0.030 4.690 4.660 0.000 0.000 0.275 58 W C 1.484 177.994 176.519 -0.014 0.000 1.239 58 W CA -0.184 57.134 57.345 -0.045 0.000 1.266 58 W CB -0.690 28.760 29.460 -0.016 0.000 1.112 58 W HN 0.518 nan 8.180 nan 0.000 0.576 59 W N 3.951 124.892 121.300 -0.598 0.000 2.333 59 W HA -0.154 4.506 4.660 0.000 0.000 0.316 59 W C 0.932 177.337 176.519 -0.191 0.000 1.215 59 W CA 2.429 59.489 57.345 -0.475 0.000 1.278 59 W CB -0.305 28.742 29.460 -0.688 0.000 1.154 59 W HN 0.057 nan 8.180 nan 0.000 0.486 63 E N -0.875 119.211 120.200 -0.192 0.000 2.481 63 E HA 0.137 4.488 4.350 0.000 0.000 0.198 63 E C 1.463 178.020 176.600 -0.072 0.000 1.027 63 E CA 0.421 56.736 56.400 -0.142 0.000 0.900 63 E CB 0.384 29.973 29.700 -0.184 0.000 0.993 63 E HN 0.256 nan 8.360 nan 0.000 0.482 64 K N 0.324 120.693 120.400 -0.053 0.000 2.172 64 K HA 0.105 4.426 4.320 0.000 0.000 0.203 64 K C 1.638 178.252 176.600 0.023 0.000 1.040 64 K CA 0.642 56.939 56.287 0.016 0.000 0.974 64 K CB 0.303 32.861 32.500 0.098 0.000 0.857 64 K HN -0.016 nan 8.250 nan 0.000 0.464 65 E N 1.207 121.405 120.200 -0.004 0.000 2.112 65 E HA -0.040 4.310 4.350 0.000 0.000 0.190 65 E C -0.305 176.294 176.600 -0.001 0.000 0.979 65 E CA 0.443 56.851 56.400 0.012 0.000 0.814 65 E CB 0.109 29.808 29.700 -0.003 0.000 0.762 65 E HN 0.131 nan 8.360 nan 0.000 0.460 66 K N 1.662 122.045 120.400 -0.028 0.000 4.040 66 K HA -0.144 4.176 4.320 0.000 0.000 0.279 66 K C -2.336 174.262 176.600 -0.004 0.000 0.890 66 K CA 0.227 56.497 56.287 -0.028 0.000 0.782 66 K CB -1.191 31.293 32.500 -0.027 0.000 1.613 66 K HN 0.236 nan 8.250 nan 0.000 0.440 67 P HA 0.133 nan 4.420 nan 0.000 0.279 67 P C 0.200 177.533 177.300 0.056 0.000 1.276 67 P CA -0.284 62.840 63.100 0.041 0.000 0.801 67 P CB 0.786 32.518 31.700 0.054 0.000 1.127 68 D N -0.352 120.107 120.400 0.097 0.000 2.232 68 D HA 0.101 4.741 4.640 0.000 0.000 0.220 68 D C 0.637 177.082 176.300 0.242 0.000 0.982 68 D CA 1.169 55.250 54.000 0.134 0.000 0.892 68 D CB 0.197 41.088 40.800 0.152 0.000 1.040 68 D HN 0.301 nan 8.370 nan 0.000 0.463 69 I N 1.468 122.213 120.570 0.291 0.000 2.377 69 I HA 0.215 4.385 4.170 0.000 0.000 0.293 69 I C -0.731 175.561 176.117 0.292 0.000 0.987 69 I CA -0.754 60.787 61.300 0.401 0.000 1.185 69 I CB 2.289 40.593 38.000 0.508 0.000 1.341 69 I HN -0.119 nan 8.210 nan 0.000 0.455 70 L N 8.118 129.514 121.223 0.287 0.000 2.294 70 L HA 0.476 4.816 4.340 0.000 0.000 0.283 70 L C -0.722 176.270 176.870 0.204 0.000 1.015 70 L CA -0.367 54.585 54.840 0.187 0.000 0.831 70 L CB 1.423 43.550 42.059 0.114 0.000 1.217 70 L HN 0.306 nan 8.230 nan 0.000 0.420 71 V N 7.139 127.161 119.914 0.179 0.000 2.368 71 V HA 0.341 4.461 4.120 0.000 0.000 0.266 71 V C 0.288 176.439 176.094 0.094 0.000 1.045 71 V CA -0.137 62.283 62.300 0.200 0.000 0.899 71 V CB 0.619 32.566 31.823 0.208 0.000 1.006 71 V HN 0.575 nan 8.190 nan 0.000 0.470 72 I N 5.308 125.907 120.570 0.049 0.000 2.359 72 I HA 0.477 4.647 4.170 0.000 0.000 0.294 72 I C 0.124 176.233 176.117 -0.013 0.000 0.987 72 I CA -0.222 61.059 61.300 -0.033 0.000 1.225 72 I CB 1.301 39.246 38.000 -0.091 0.000 1.366 72 I HN 0.868 nan 8.210 nan 0.000 0.466 73 N N 1.861 120.555 118.700 -0.010 0.000 2.820 73 N HA 0.126 4.867 4.740 0.000 0.000 0.209 73 N C -0.658 174.840 175.510 -0.020 0.000 1.406 73 N CA -0.561 52.517 53.050 0.046 0.000 0.916 73 N CB 0.733 39.304 38.487 0.140 0.000 1.532 73 N HN 0.506 nan 8.380 nan 0.000 0.559 74 T N -0.682 113.794 114.554 -0.131 0.000 2.855 74 T HA 0.388 4.738 4.350 0.000 0.000 0.275 74 T C -0.053 174.335 174.700 -0.520 0.000 1.022 74 T CA -0.488 61.441 62.100 -0.286 0.000 0.977 74 T CB 0.788 69.491 68.868 -0.275 0.000 1.559 74 T HN 0.107 nan 8.240 nan 0.000 0.600 75 V N 3.345 122.786 119.914 -0.789 0.000 2.703 75 V HA -0.092 4.028 4.120 0.000 0.000 0.300 75 V C 1.167 176.972 176.094 -0.482 0.000 1.063 75 V CA 0.628 62.272 62.300 -1.093 0.000 1.240 75 V CB -0.837 30.534 31.823 -0.753 0.000 0.845 75 V HN 0.740 nan 8.190 nan 0.000 0.476 76 F N 2.984 122.855 119.950 -0.130 0.000 2.161 76 F HA -0.193 4.334 4.527 0.000 0.000 0.300 76 F C 2.576 178.318 175.800 -0.097 0.000 1.089 76 F CA 1.615 59.561 58.000 -0.090 0.000 1.282 76 F CB -1.184 37.757 39.000 -0.099 0.000 1.010 76 F HN 0.678 nan 8.300 nan 0.000 0.485 77 S N -0.558 115.197 115.700 0.091 0.000 2.500 77 S HA -0.123 4.348 4.470 0.000 0.000 0.239 77 S C 1.641 176.229 174.600 -0.020 0.000 0.989 77 S CA 0.993 59.208 58.200 0.026 0.000 0.951 77 S CB -0.550 62.669 63.200 0.031 0.000 0.759 77 S HN 0.280 nan 8.310 nan 0.000 0.523 78 L N 1.176 122.363 121.223 -0.059 0.000 2.470 78 L HA 0.339 4.679 4.340 0.000 0.000 0.219 78 L C 1.828 178.628 176.870 -0.116 0.000 1.071 78 L CA 0.454 55.240 54.840 -0.089 0.000 0.850 78 L CB -0.650 41.333 42.059 -0.127 0.000 1.040 78 L HN 0.109 nan 8.230 nan 0.000 0.475 79 N N 0.434 119.075 118.700 -0.098 0.000 2.094 79 N HA -0.174 4.566 4.740 0.000 0.000 0.191 79 N C 1.869 177.311 175.510 -0.114 0.000 1.023 79 N CA 1.650 54.636 53.050 -0.107 0.000 0.857 79 N CB -0.773 37.689 38.487 -0.041 0.000 1.013 79 N HN 0.367 nan 8.380 nan 0.000 0.426 80 G N 0.654 109.401 108.800 -0.089 0.000 2.403 80 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 80 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 80 G C 1.548 176.396 174.900 -0.088 0.000 1.154 80 G CA 0.555 45.597 45.100 -0.096 0.000 0.784 80 G HN 0.305 nan 8.290 nan 0.000 0.538 81 K N -0.094 120.266 120.400 -0.066 0.000 2.057 81 K HA 0.058 4.379 4.320 0.000 0.000 0.207 81 K C 2.332 178.905 176.600 -0.045 0.000 1.049 81 K CA 0.892 57.161 56.287 -0.030 0.000 0.931 81 K CB -0.181 32.318 32.500 -0.002 0.000 0.714 81 K HN 0.319 nan 8.250 nan 0.000 0.440 82 I N 0.531 121.011 120.570 -0.149 0.000 2.233 82 I HA -0.232 3.938 4.170 0.000 0.000 0.243 82 I C 2.258 178.276 176.117 -0.164 0.000 1.093 82 I CA 0.626 61.767 61.300 -0.266 0.000 1.380 82 I CB -0.124 37.584 38.000 -0.487 0.000 1.067 82 I HN 0.097 nan 8.210 nan 0.000 0.413 83 L N 0.584 121.714 121.223 -0.155 0.000 2.127 83 L HA -0.230 4.111 4.340 0.000 0.000 0.211 83 L C 2.319 179.101 176.870 -0.147 0.000 1.089 83 L CA 1.511 56.254 54.840 -0.161 0.000 0.757 83 L CB -0.350 41.574 42.059 -0.226 0.000 0.899 83 L HN 0.173 nan 8.230 nan 0.000 0.434 84 L N -0.704 120.456 121.223 -0.105 0.000 2.042 84 L HA -0.203 4.138 4.340 0.000 0.000 0.210 84 L C 2.461 179.331 176.870 -0.001 0.000 1.076 84 L CA 1.753 56.560 54.840 -0.055 0.000 0.749 84 L CB -0.672 41.377 42.059 -0.017 0.000 0.893 84 L HN 0.282 nan 8.230 nan 0.000 0.432 85 E N -0.080 120.145 120.200 0.041 0.000 2.031 85 E HA -0.185 4.165 4.350 0.000 0.000 0.193 85 E C 2.239 178.852 176.600 0.022 0.000 0.994 85 E CA 1.357 57.808 56.400 0.086 0.000 0.800 85 E CB -0.593 29.233 29.700 0.210 0.000 0.752 85 E HN 0.590 nan 8.360 nan 0.000 0.447 86 A N 1.014 123.831 122.820 -0.004 0.000 1.997 86 A HA -0.201 4.119 4.320 0.000 0.000 0.221 86 A C 2.382 179.969 177.584 0.005 0.000 1.172 86 A CA 1.460 53.495 52.037 -0.003 0.000 0.645 86 A CB -0.691 18.309 19.000 0.002 0.000 0.813 86 A HN 0.209 nan 8.150 nan 0.000 0.454 87 L N -1.525 119.692 121.223 -0.010 0.000 2.095 87 L HA -0.098 4.243 4.340 0.000 0.000 0.204 87 L C 2.494 179.367 176.870 0.005 0.000 1.080 87 L CA 1.326 56.171 54.840 0.007 0.000 0.759 87 L CB -0.507 41.542 42.059 -0.016 0.000 0.914 87 L HN 0.379 nan 8.230 nan 0.000 0.439 88 E N 0.346 120.548 120.200 0.003 0.000 2.150 88 E HA -0.148 4.203 4.350 0.000 0.000 0.193 88 E C 1.401 177.995 176.600 -0.009 0.000 0.985 88 E CA 0.773 57.176 56.400 0.005 0.000 0.814 88 E CB 0.089 29.802 29.700 0.023 0.000 0.752 88 E HN 0.392 nan 8.360 nan 0.000 0.466 89 R N 0.524 121.011 120.500 -0.021 0.000 2.568 89 R HA 0.147 4.487 4.340 0.000 0.000 0.288 89 R C 0.066 176.342 176.300 -0.040 0.000 1.077 89 R CA -0.114 55.960 56.100 -0.044 0.000 1.102 89 R CB 0.233 30.487 30.300 -0.076 0.000 1.278 89 R HN -0.103 nan 8.270 nan 0.000 0.560 90 K N 0.129 120.512 120.400 -0.029 0.000 3.086 90 K HA -0.202 4.118 4.320 0.000 0.000 0.288 90 K C -0.359 176.195 176.600 -0.076 0.000 1.127 90 K CA 0.874 57.137 56.287 -0.041 0.000 0.854 90 K CB -1.310 31.159 32.500 -0.052 0.000 1.213 90 K HN 0.341 nan 8.250 nan 0.000 0.456 91 I N 1.866 122.413 120.570 -0.040 0.000 2.496 91 I HA 0.040 4.210 4.170 0.000 0.000 0.285 91 I C 1.216 177.378 176.117 0.076 0.000 1.080 91 I CA -0.650 60.636 61.300 -0.024 0.000 1.404 91 I CB 0.571 38.581 38.000 0.015 0.000 1.403 91 I HN 0.084 nan 8.210 nan 0.000 0.539 92 H N 4.419 123.601 119.070 0.186 0.000 2.836 92 H HA 0.470 5.026 4.556 0.000 0.000 0.368 92 H C -0.038 175.496 175.328 0.344 0.000 1.164 92 H CA -0.199 56.028 56.048 0.299 0.000 1.425 92 H CB 0.820 30.785 29.762 0.338 0.000 1.414 92 H HN 0.716 nan 8.280 nan 0.000 0.614 93 A N 1.963 125.160 122.820 0.629 0.000 2.520 93 A HA 0.471 4.791 4.320 0.000 0.000 0.298 93 A C -1.705 176.200 177.584 0.534 0.000 1.051 93 A CA -0.607 51.710 52.037 0.467 0.000 0.690 93 A CB 1.271 20.436 19.000 0.275 0.000 1.281 93 A HN 0.473 nan 8.150 nan 0.000 0.402 94 F N 3.114 123.125 119.950 0.102 0.000 2.676 94 F HA 0.554 5.082 4.527 0.000 0.000 0.371 94 F C -0.814 174.981 175.800 -0.009 0.000 1.141 94 F CA -0.658 57.271 58.000 -0.118 0.000 1.133 94 F CB 1.152 39.870 39.000 -0.471 0.000 1.376 94 F HN 0.535 nan 8.300 nan 0.000 0.491 95 V N 4.069 123.819 119.914 -0.273 0.000 2.834 95 V HA 0.501 4.621 4.120 0.000 0.000 0.313 95 V C -0.412 175.470 176.094 -0.353 0.000 1.060 95 V CA -0.433 61.738 62.300 -0.216 0.000 0.989 95 V CB 1.858 33.641 31.823 -0.067 0.000 1.041 95 V HN 0.676 nan 8.190 nan 0.000 0.459 96 E N 2.789 122.871 120.200 -0.197 0.000 2.343 96 E HA 0.335 4.686 4.350 0.000 0.000 0.269 96 E C -0.594 175.882 176.600 -0.205 0.000 1.047 96 E CA -0.371 55.935 56.400 -0.157 0.000 0.874 96 E CB 0.809 30.552 29.700 0.071 0.000 1.033 96 E HN 0.638 nan 8.360 nan 0.000 0.409 97 K N 4.535 124.726 120.400 -0.349 0.000 2.276 97 K HA 0.407 4.728 4.320 0.000 0.000 0.283 97 K C -2.317 174.137 176.600 -0.243 0.000 1.044 97 K CA -1.668 54.360 56.287 -0.432 0.000 0.944 97 K CB 0.475 32.425 32.500 -0.918 0.000 1.012 97 K HN 0.244 nan 8.250 nan 0.000 0.472 98 P HA 0.110 nan 4.420 nan 0.000 0.279 98 P C 0.480 177.707 177.300 -0.123 0.000 1.252 98 P CA -0.708 62.290 63.100 -0.170 0.000 0.811 98 P CB 0.780 32.384 31.700 -0.160 0.000 1.035 99 I N -1.840 118.675 120.570 -0.091 0.000 3.291 99 I HA 0.334 4.504 4.170 0.000 0.000 0.279 99 I C 0.428 176.503 176.117 -0.070 0.000 1.294 99 I CA 0.361 61.627 61.300 -0.056 0.000 1.428 99 I CB -0.184 37.835 38.000 0.032 0.000 1.070 99 I HN 0.210 nan 8.210 nan 0.000 0.478 100 A N 0.715 123.482 122.820 -0.087 0.000 2.599 100 A HA 0.610 4.930 4.320 0.000 0.000 0.290 100 A C 0.326 177.835 177.584 -0.125 0.000 1.101 100 A CA 0.155 52.135 52.037 -0.095 0.000 0.674 100 A CB 0.845 19.789 19.000 -0.095 0.000 1.277 100 A HN 0.270 nan 8.150 nan 0.000 0.419 101 T N -2.958 111.523 114.554 -0.122 0.000 3.087 101 T HA 0.410 4.760 4.350 0.000 0.000 0.283 101 T C 0.388 174.981 174.700 -0.178 0.000 0.956 101 T CA 0.975 62.988 62.100 -0.145 0.000 0.894 101 T CB -0.466 68.353 68.868 -0.082 0.000 1.160 101 T HN 1.672 nan 8.240 nan 0.000 0.532 102 T N -1.147 113.304 114.554 -0.171 0.000 2.906 102 T HA 0.658 5.008 4.350 0.000 0.000 0.295 102 T C 0.149 174.736 174.700 -0.188 0.000 1.075 102 T CA -0.774 61.222 62.100 -0.173 0.000 1.005 102 T CB 1.210 70.054 68.868 -0.040 0.000 1.136 102 T HN -0.146 nan 8.240 nan 0.000 0.498 103 F N 0.607 120.554 119.950 -0.005 0.000 2.234 103 F HA 0.050 4.578 4.527 0.001 0.000 0.299 103 F C 2.546 178.344 175.800 -0.003 0.000 1.087 103 F CA 1.110 59.106 58.000 -0.006 0.000 1.340 103 F CB -0.610 38.388 39.000 -0.002 0.000 1.031 103 F HN 0.714 nan 8.300 nan 0.000 0.500 104 E N 0.227 120.526 120.200 0.166 0.000 2.070 104 E HA -0.263 4.087 4.350 0.000 0.000 0.197 104 E C 1.717 178.350 176.600 0.054 0.000 1.004 104 E CA 1.839 58.295 56.400 0.092 0.000 0.805 104 E CB -0.372 29.368 29.700 0.066 0.000 0.744 104 E HN 0.376 nan 8.360 nan 0.000 0.451 105 D N 0.497 120.911 120.400 0.023 0.000 2.097 105 D HA -0.142 4.498 4.640 0.000 0.000 0.195 105 D C 1.880 178.176 176.300 -0.007 0.000 0.989 105 D CA 0.578 54.575 54.000 -0.005 0.000 0.827 105 D CB -0.201 40.578 40.800 -0.033 0.000 0.966 105 D HN 0.001 nan 8.370 nan 0.000 0.456 106 L N 0.653 121.875 121.223 -0.001 0.000 2.083 106 L HA -0.119 4.221 4.340 0.000 0.000 0.209 106 L C 1.824 178.718 176.870 0.040 0.000 1.083 106 L CA 1.653 56.498 54.840 0.009 0.000 0.752 106 L CB -0.253 41.817 42.059 0.018 0.000 0.899 106 L HN -0.137 nan 8.230 nan 0.000 0.433 107 E N -0.310 119.930 120.200 0.067 0.000 2.274 107 E HA -0.152 4.198 4.350 0.000 0.000 0.194 107 E C 2.109 178.736 176.600 0.044 0.000 0.996 107 E CA 0.897 57.336 56.400 0.065 0.000 0.840 107 E CB 0.009 29.755 29.700 0.076 0.000 0.772 107 E HN 0.434 nan 8.360 nan 0.000 0.491 108 K N -0.282 120.137 120.400 0.031 0.000 2.057 108 K HA -0.051 4.269 4.320 0.000 0.000 0.206 108 K C 2.002 178.609 176.600 0.011 0.000 1.050 108 K CA 1.337 57.636 56.287 0.020 0.000 0.935 108 K CB -0.120 32.387 32.500 0.011 0.000 0.715 108 K HN 0.169 nan 8.250 nan 0.000 0.439 109 I N 0.358 120.923 120.570 -0.009 0.000 2.439 109 I HA -0.203 3.968 4.170 0.000 0.000 0.251 109 I C 2.579 178.716 176.117 0.034 0.000 1.139 109 I CA 0.850 62.123 61.300 -0.044 0.000 1.438 109 I CB -0.112 37.817 38.000 -0.119 0.000 1.085 109 I HN 0.119 nan 8.210 nan 0.000 0.427 110 R N 0.229 120.766 120.500 0.063 0.000 2.093 110 R HA -0.119 4.222 4.340 0.000 0.000 0.224 110 R C 2.499 178.869 176.300 0.117 0.000 1.101 110 R CA 1.404 57.571 56.100 0.112 0.000 0.979 110 R CB -0.095 30.257 30.300 0.087 0.000 0.877 110 R HN 0.204 nan 8.270 nan 0.000 0.441 111 S N -0.184 115.561 115.700 0.076 0.000 2.348 111 S HA -0.098 4.373 4.470 0.000 0.000 0.221 111 S C 1.924 176.559 174.600 0.059 0.000 1.033 111 S CA 1.515 59.751 58.200 0.060 0.000 1.010 111 S CB -0.191 63.035 63.200 0.042 0.000 0.891 111 S HN 0.207 nan 8.310 nan 0.000 0.442 112 V N 0.786 120.734 119.914 0.057 0.000 2.307 112 V HA -0.107 4.013 4.120 0.000 0.000 0.245 112 V C 2.106 178.241 176.094 0.067 0.000 1.045 112 V CA 2.131 64.458 62.300 0.045 0.000 1.024 112 V CB -0.951 30.887 31.823 0.025 0.000 0.651 112 V HN 0.695 nan 8.190 nan 0.000 0.449 113 Y N 1.853 122.153 120.300 0.000 0.000 2.128 113 Y HA -0.353 4.197 4.550 0.000 0.000 0.284 113 Y C 2.781 178.722 175.900 0.069 0.000 1.154 113 Y CA 2.399 60.525 58.100 0.044 0.000 1.149 113 Y CB -0.475 38.056 38.460 0.118 0.000 0.976 113 Y HN 0.516 nan 8.280 nan 0.000 0.505 114 Q N -0.213 119.608 119.800 0.035 0.000 2.224 114 Q HA -0.198 4.143 4.340 0.000 0.000 0.203 114 Q C 1.972 177.916 176.000 -0.093 0.000 0.970 114 Q CA 1.844 57.614 55.803 -0.054 0.000 0.865 114 Q CB -0.313 28.463 28.738 0.064 0.000 0.922 114 Q HN 0.255 nan 8.270 nan 0.000 0.445 115 K N 0.790 121.157 120.400 -0.054 0.000 2.283 115 K HA -0.050 4.270 4.320 0.000 0.000 0.202 115 K C 1.276 177.832 176.600 -0.072 0.000 1.048 115 K CA 1.217 57.477 56.287 -0.044 0.000 0.948 115 K CB 0.444 32.937 32.500 -0.013 0.000 0.742 115 K HN 0.359 nan 8.250 nan 0.000 0.458 116 V N -2.047 117.790 119.914 -0.127 0.000 3.252 116 V HA 0.259 4.380 4.120 0.000 0.000 0.320 116 V C 1.308 177.278 176.094 -0.208 0.000 1.459 116 V CA 0.004 62.231 62.300 -0.121 0.000 1.095 116 V CB 0.165 31.952 31.823 -0.060 0.000 0.997 116 V HN 0.187 nan 8.190 nan 0.000 0.469 117 R N 1.385 121.655 120.500 -0.384 0.000 2.127 117 R HA -0.094 4.246 4.340 0.000 0.000 0.238 117 R C 1.378 177.580 176.300 -0.164 0.000 1.134 117 R CA 2.524 58.289 56.100 -0.557 0.000 0.975 117 R CB -0.823 29.076 30.300 -0.669 0.000 0.865 117 R HN 0.580 nan 8.270 nan 0.000 0.447 118 N N -0.175 118.471 118.700 -0.090 0.000 2.457 118 N HA -0.066 4.674 4.740 0.000 0.000 0.180 118 N C 0.789 176.311 175.510 0.021 0.000 1.050 118 N CA 1.138 54.178 53.050 -0.016 0.000 0.906 118 N CB 0.262 38.737 38.487 -0.019 0.000 0.968 118 N HN 0.447 nan 8.380 nan 0.000 0.445 119 E N -0.320 119.892 120.200 0.021 0.000 2.175 119 E HA 0.138 4.488 4.350 0.000 0.000 0.195 119 E C -0.014 176.666 176.600 0.134 0.000 0.934 119 E CA 0.079 56.508 56.400 0.050 0.000 0.870 119 E CB 0.379 30.085 29.700 0.009 0.000 0.838 119 E HN -0.047 nan 8.360 nan 0.000 0.474 120 V N 0.816 120.818 119.914 0.147 0.000 2.617 120 V HA 0.438 4.558 4.120 0.000 0.000 0.298 120 V C -1.284 175.116 176.094 0.511 0.000 1.048 120 V CA -0.742 61.740 62.300 0.304 0.000 0.964 120 V CB 1.192 33.129 31.823 0.189 0.000 1.004 120 V HN 0.122 nan 8.190 nan 0.000 0.466 121 F N 7.366 127.635 119.950 0.531 0.000 2.522 121 F HA 0.843 5.370 4.527 0.001 0.000 0.324 121 F C -0.892 175.204 175.800 0.492 0.000 1.077 121 F CA -1.030 57.178 58.000 0.348 0.000 0.944 121 F CB 1.761 40.698 39.000 -0.104 0.000 1.175 121 F HN 0.561 nan 8.300 nan 0.000 0.468 122 F N 2.481 121.968 119.950 -0.772 0.000 2.645 122 F HA 0.797 5.325 4.527 0.000 0.000 0.310 122 F C -1.221 174.074 175.800 -0.842 0.000 1.102 122 F CA -0.602 57.093 58.000 -0.508 0.000 0.952 122 F CB 1.702 40.607 39.000 -0.159 0.000 1.326 122 F HN 0.631 nan 8.300 nan 0.000 0.456 123 T N 0.798 115.072 114.554 -0.467 0.000 2.739 123 T HA 0.798 5.149 4.350 0.000 0.000 0.303 123 T C -1.367 173.234 174.700 -0.164 0.000 1.389 123 T CA 0.012 61.859 62.100 -0.421 0.000 1.001 123 T CB 1.246 70.154 68.868 0.067 0.000 1.436 123 T HN 1.374 nan 8.240 nan 0.000 0.500 127 G N 0.613 109.264 108.800 -0.249 0.000 2.402 127 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 127 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 127 G C 1.681 176.696 174.900 0.192 0.000 1.162 127 G CA 0.989 45.963 45.100 -0.210 0.000 0.777 127 G HN 0.492 nan 8.290 nan 0.000 0.539 128 I N 0.324 120.994 120.570 0.166 0.000 2.381 128 I HA -0.272 3.898 4.170 0.000 0.000 0.255 128 I C 2.874 178.946 176.117 -0.074 0.000 1.140 128 I CA 0.965 62.325 61.300 0.099 0.000 1.404 128 I CB -0.340 37.707 38.000 0.078 0.000 1.075 128 I HN 0.124 nan 8.210 nan 0.000 0.433 129 R N 0.341 120.756 120.500 -0.143 0.000 2.103 129 R HA -0.194 4.146 4.340 0.000 0.000 0.242 129 R C 1.917 178.060 176.300 -0.262 0.000 1.142 129 R CA 1.781 57.616 56.100 -0.442 0.000 0.960 129 R CB -0.362 29.345 30.300 -0.989 0.000 0.858 129 R HN 0.412 nan 8.270 nan 0.000 0.439 130 Y N 0.145 120.420 120.300 -0.041 0.000 2.490 130 Y HA 0.115 4.666 4.550 0.000 0.000 0.281 130 Y C 0.764 176.715 175.900 0.084 0.000 1.174 130 Y CA -0.091 58.033 58.100 0.039 0.000 1.295 130 Y CB -0.005 38.480 38.460 0.041 0.000 1.062 130 Y HN -0.155 nan 8.280 nan 0.000 0.522 131 R N 0.892 121.512 120.500 0.200 0.000 2.738 131 R HA 0.012 4.353 4.340 0.000 0.000 0.268 131 R C -1.664 174.681 176.300 0.074 0.000 1.062 131 R CA -1.240 54.942 56.100 0.137 0.000 1.158 131 R CB -0.196 30.158 30.300 0.090 0.000 1.046 131 R HN -0.015 nan 8.270 nan 0.000 0.493 132 P HA -0.165 nan 4.420 nan 0.000 0.217 132 P C 0.782 178.116 177.300 0.057 0.000 1.150 132 P CA 1.303 64.467 63.100 0.106 0.000 0.832 132 P CB -0.002 31.776 31.700 0.129 0.000 0.787 133 H N -1.774 117.274 119.070 -0.037 0.000 2.357 133 H HA -0.003 4.553 4.556 0.000 0.000 0.301 133 H C 1.814 176.991 175.328 -0.252 0.000 1.082 133 H CA 1.088 57.021 56.048 -0.192 0.000 1.342 133 H CB -1.513 28.069 29.762 -0.300 0.000 1.389 133 H HN 0.113 nan 8.280 nan 0.000 0.511 134 F N 1.238 120.951 119.950 -0.396 0.000 2.146 134 F HA -0.013 4.514 4.527 0.001 0.000 0.298 134 F C 2.795 178.565 175.800 -0.050 0.000 1.096 134 F CA 0.681 58.544 58.000 -0.227 0.000 1.275 134 F CB -0.507 38.352 39.000 -0.235 0.000 1.008 134 F HN 0.019 nan 8.300 nan 0.000 0.480 135 L N -0.775 120.565 121.223 0.195 0.000 2.131 135 L HA -0.208 4.132 4.340 0.000 0.000 0.210 135 L C 2.256 179.132 176.870 0.009 0.000 1.092 135 L CA 1.456 56.394 54.840 0.162 0.000 0.759 135 L CB -0.989 41.163 42.059 0.156 0.000 0.903 135 L HN 0.155 nan 8.230 nan 0.000 0.435 136 T N -0.428 114.108 114.554 -0.031 0.000 2.812 136 T HA -0.083 4.268 4.350 0.000 0.000 0.264 136 T C 2.069 176.697 174.700 -0.120 0.000 1.042 136 T CA 1.075 63.131 62.100 -0.073 0.000 1.140 136 T CB -0.222 68.600 68.868 -0.078 0.000 0.870 136 T HN 0.415 nan 8.240 nan 0.000 0.445 137 A N 2.234 124.962 122.820 -0.153 0.000 1.851 137 A HA -0.173 4.147 4.320 0.000 0.000 0.216 137 A C 2.185 179.633 177.584 -0.228 0.000 1.195 137 A CA 2.287 54.216 52.037 -0.181 0.000 0.622 137 A CB -0.707 18.173 19.000 -0.200 0.000 0.831 137 A HN 0.402 nan 8.150 nan 0.000 0.444 138 K N 0.303 120.499 120.400 -0.341 0.000 2.034 138 K HA -0.239 4.082 4.320 0.000 0.000 0.214 138 K C 2.065 178.483 176.600 -0.303 0.000 1.051 138 K CA 2.489 58.468 56.287 -0.513 0.000 0.931 138 K CB -0.392 31.593 32.500 -0.858 0.000 0.715 138 K HN 0.457 nan 8.250 nan 0.000 0.446 139 K N -0.046 120.237 120.400 -0.195 0.000 2.044 139 K HA -0.168 4.152 4.320 0.000 0.000 0.210 139 K C 2.195 178.724 176.600 -0.119 0.000 1.049 139 K CA 1.914 58.127 56.287 -0.124 0.000 0.927 139 K CB -0.261 32.193 32.500 -0.077 0.000 0.713 139 K HN 0.193 nan 8.250 nan 0.000 0.443 140 L N 0.309 121.460 121.223 -0.121 0.000 1.994 140 L HA -0.211 4.130 4.340 0.000 0.000 0.208 140 L C 2.410 179.216 176.870 -0.107 0.000 1.071 140 L CA 1.026 55.805 54.840 -0.103 0.000 0.745 140 L CB -0.394 41.606 42.059 -0.099 0.000 0.892 140 L HN 0.038 nan 8.230 nan 0.000 0.431 141 V N -0.810 119.024 119.914 -0.134 0.000 2.287 141 V HA -0.326 3.794 4.120 0.000 0.000 0.248 141 V C 2.709 178.725 176.094 -0.129 0.000 1.053 141 V CA 2.095 64.315 62.300 -0.133 0.000 1.027 141 V CB -0.635 31.086 31.823 -0.170 0.000 0.646 141 V HN 0.609 nan 8.190 nan 0.000 0.447 142 S N -0.377 115.232 115.700 -0.151 0.000 2.419 142 S HA -0.223 4.247 4.470 0.000 0.000 0.233 142 S C 1.773 176.319 174.600 -0.090 0.000 1.016 142 S CA 1.812 59.934 58.200 -0.129 0.000 0.974 142 S CB -0.350 62.762 63.200 -0.146 0.000 0.786 142 S HN 0.737 nan 8.310 nan 0.000 0.492 143 E N -0.253 119.898 120.200 -0.082 0.000 2.478 143 E HA 0.234 4.584 4.350 0.000 0.000 0.194 143 E C 1.153 177.720 176.600 -0.055 0.000 1.045 143 E CA 0.326 56.688 56.400 -0.062 0.000 0.868 143 E CB 0.024 29.689 29.700 -0.058 0.000 0.885 143 E HN 0.699 nan 8.360 nan 0.000 0.505 144 G N 0.398 109.162 108.800 -0.061 0.000 2.148 144 G HA2 -0.298 3.662 3.960 0.000 0.000 0.203 144 G HA3 -0.298 3.662 3.960 0.000 0.000 0.203 144 G C 0.939 175.809 174.900 -0.048 0.000 0.993 144 G CA 0.215 45.283 45.100 -0.052 0.000 0.661 144 G HN 0.361 nan 8.290 nan 0.000 0.518 145 A N 0.052 122.839 122.820 -0.054 0.000 1.877 145 A HA 0.178 4.498 4.320 0.000 0.000 0.216 145 A C 2.635 180.195 177.584 -0.040 0.000 1.186 145 A CA 3.428 55.437 52.037 -0.048 0.000 0.620 145 A CB -0.625 18.342 19.000 -0.056 0.000 0.822 145 A HN 1.691 nan 8.150 nan 0.000 0.443 146 V N -3.432 116.454 119.914 -0.046 0.000 3.623 146 V HA 0.491 4.611 4.120 0.000 0.000 0.271 146 V C 1.396 177.468 176.094 -0.037 0.000 1.248 146 V CA 0.558 62.836 62.300 -0.038 0.000 1.156 146 V CB -1.365 30.434 31.823 -0.041 0.000 0.870 146 V HN 1.660 nan 8.190 nan 0.000 0.453 147 G N 0.819 109.594 108.800 -0.041 0.000 2.527 147 G HA2 -0.333 3.628 3.960 0.000 0.000 0.268 147 G HA3 -0.333 3.628 3.960 0.000 0.000 0.268 147 G C -0.139 174.733 174.900 -0.047 0.000 1.175 147 G CA 0.473 45.549 45.100 -0.039 0.000 0.962 147 G HN 0.748 nan 8.290 nan 0.000 0.560 148 E N 0.434 120.607 120.200 -0.045 0.000 2.229 148 E HA 0.449 4.800 4.350 0.000 0.000 0.283 148 E C 0.564 177.128 176.600 -0.060 0.000 1.030 148 E CA -0.502 55.866 56.400 -0.054 0.000 0.836 148 E CB 0.314 29.984 29.700 -0.050 0.000 1.068 148 E HN 0.388 nan 8.360 nan 0.000 0.401 149 I N 4.959 125.487 120.570 -0.071 0.000 2.618 149 I HA -0.019 4.151 4.170 0.000 0.000 0.284 149 I C 1.402 177.463 176.117 -0.093 0.000 1.146 149 I CA 0.001 61.255 61.300 -0.076 0.000 1.425 149 I CB 0.455 38.405 38.000 -0.083 0.000 1.383 149 I HN 0.488 nan 8.210 nan 0.000 0.562 150 R N 4.284 124.734 120.500 -0.084 0.000 2.276 150 R HA 0.418 4.759 4.340 0.000 0.000 0.195 150 R C -0.498 175.737 176.300 -0.109 0.000 0.908 150 R CA 0.063 56.097 56.100 -0.109 0.000 1.083 150 R CB 0.056 30.314 30.300 -0.069 0.000 1.182 150 R HN 0.429 nan 8.270 nan 0.000 0.608 151 L N 0.396 121.590 121.223 -0.048 0.000 2.455 151 L HA 0.524 4.864 4.340 0.000 0.000 0.264 151 L C -1.563 175.311 176.870 0.007 0.000 0.968 151 L CA -0.908 53.931 54.840 -0.001 0.000 0.827 151 L CB 2.576 44.660 42.059 0.041 0.000 1.317 151 L HN -0.232 nan 8.230 nan 0.000 0.407 152 V N 3.871 123.801 119.914 0.027 0.000 2.577 152 V HA 0.554 4.674 4.120 0.000 0.000 0.303 152 V C -0.799 175.342 176.094 0.078 0.000 1.042 152 V CA -0.733 61.597 62.300 0.049 0.000 0.872 152 V CB 2.164 34.016 31.823 0.048 0.000 0.998 152 V HN 0.849 nan 8.190 nan 0.000 0.423 153 N N 2.079 120.833 118.700 0.089 0.000 2.372 153 N HA 0.755 5.495 4.740 0.000 0.000 0.285 153 N C -0.682 174.921 175.510 0.154 0.000 1.008 153 N CA -0.691 52.421 53.050 0.102 0.000 0.880 153 N CB 2.242 40.772 38.487 0.072 0.000 1.239 153 N HN 0.790 nan 8.380 nan 0.000 0.484 154 T N -1.316 113.351 114.554 0.187 0.000 2.893 154 T HA 0.397 4.747 4.350 0.000 0.000 0.293 154 T C -0.939 173.891 174.700 0.217 0.000 1.027 154 T CA -0.884 61.382 62.100 0.276 0.000 0.988 154 T CB 2.057 71.145 68.868 0.367 0.000 1.043 154 T HN 0.448 nan 8.240 nan 0.000 0.461 155 Q N 1.383 121.338 119.800 0.258 0.000 2.337 155 Q HA 0.486 4.827 4.340 0.000 0.000 0.270 155 Q C -1.469 174.627 176.000 0.160 0.000 1.043 155 Q CA -0.956 54.944 55.803 0.161 0.000 0.794 155 Q CB 1.219 30.030 28.738 0.121 0.000 1.281 155 Q HN 0.465 nan 8.270 nan 0.000 0.446 156 K N 2.223 122.629 120.400 0.011 0.000 2.502 156 K HA 0.389 4.709 4.320 0.000 0.000 0.254 156 K C -1.531 174.947 176.600 -0.204 0.000 0.947 156 K CA -0.374 55.821 56.287 -0.153 0.000 0.834 156 K CB 2.014 34.333 32.500 -0.302 0.000 1.112 156 K HN 0.518 nan 8.250 nan 0.000 0.427 157 S N 3.780 119.362 115.700 -0.197 0.000 2.746 157 S HA 0.503 4.973 4.470 0.000 0.000 0.273 157 S C -1.516 173.126 174.600 0.070 0.000 1.172 157 S CA -0.572 57.587 58.200 -0.067 0.000 1.116 157 S CB 0.129 63.347 63.200 0.029 0.000 1.057 157 S HN 0.310 nan 8.310 nan 0.000 0.483 158 Y N 2.355 122.708 120.300 0.087 0.000 2.446 158 Y HA 0.463 5.013 4.550 0.000 0.000 0.338 158 Y C 0.627 176.740 175.900 0.356 0.000 1.055 158 Y CA -1.765 56.470 58.100 0.224 0.000 1.101 158 Y CB 0.999 39.624 38.460 0.276 0.000 1.221 158 Y HN 0.453 nan 8.280 nan 0.000 0.460 159 K N 2.663 123.348 120.400 0.474 0.000 2.416 159 K HA 0.029 4.349 4.320 0.000 0.000 0.283 159 K C 0.682 177.462 176.600 0.300 0.000 1.037 159 K CA -0.073 56.406 56.287 0.320 0.000 0.995 159 K CB 0.813 33.448 32.500 0.224 0.000 0.938 159 K HN 0.514 nan 8.250 nan 0.000 0.475 160 L N 4.107 125.403 121.223 0.122 0.000 2.034 160 L HA 0.027 4.367 4.340 0.000 0.000 0.203 160 L C 1.150 177.928 176.870 -0.154 0.000 1.074 160 L CA 2.413 57.103 54.840 -0.249 0.000 0.748 160 L CB -0.947 40.853 42.059 -0.433 0.000 0.905 160 L HN 1.017 nan 8.230 nan 0.000 0.439 161 G N -0.385 108.388 108.800 -0.045 0.000 2.581 161 G HA2 -0.392 3.568 3.960 0.000 0.000 0.291 161 G HA3 -0.392 3.568 3.960 0.000 0.000 0.291 161 G C -0.132 174.782 174.900 0.023 0.000 1.277 161 G CA 0.518 45.618 45.100 0.001 0.000 0.959 161 G HN 0.710 nan 8.290 nan 0.000 0.554 162 Q N 0.398 120.191 119.800 -0.011 0.000 2.256 162 Q HA 0.609 4.950 4.340 0.000 0.000 0.257 162 Q C -0.090 175.827 176.000 -0.139 0.000 0.936 162 Q CA -0.780 54.996 55.803 -0.045 0.000 0.903 162 Q CB 0.779 29.478 28.738 -0.065 0.000 1.263 162 Q HN 0.557 nan 8.270 nan 0.000 0.440 163 R N 2.664 123.023 120.500 -0.236 0.000 2.836 163 R HA 0.548 4.888 4.340 0.000 0.000 0.269 163 R C -2.458 173.580 176.300 -0.436 0.000 1.010 163 R CA -1.995 53.807 56.100 -0.498 0.000 0.930 163 R CB 0.368 30.056 30.300 -1.021 0.000 1.218 163 R HN 0.593 nan 8.270 nan 0.000 0.473 164 P HA -0.011 nan 4.420 nan 0.000 0.272 164 P C 0.299 177.511 177.300 -0.145 0.000 1.239 164 P CA -0.013 62.987 63.100 -0.167 0.000 0.807 164 P CB 0.526 32.276 31.700 0.082 0.000 0.951 165 D N -1.005 119.402 120.400 0.011 0.000 2.234 165 D HA -0.050 4.590 4.640 0.000 0.000 0.205 165 D C 1.604 177.936 176.300 0.053 0.000 0.962 165 D CA 0.894 54.900 54.000 0.009 0.000 0.855 165 D CB -0.373 40.446 40.800 0.032 0.000 0.951 165 D HN 0.452 nan 8.370 nan 0.000 0.500 166 F N -0.932 119.029 119.950 0.018 0.000 2.502 166 F HA -0.075 4.452 4.527 0.000 0.000 0.298 166 F C 1.825 177.660 175.800 0.058 0.000 1.111 166 F CA 0.446 58.452 58.000 0.010 0.000 1.445 166 F CB -0.777 38.183 39.000 -0.067 0.000 1.081 166 F HN -0.150 nan 8.300 nan 0.000 0.558 167 Y N 1.670 121.424 120.300 -0.909 0.000 2.207 167 Y HA -0.109 4.441 4.550 0.001 0.000 0.287 167 Y C 2.061 177.653 175.900 -0.513 0.000 1.156 167 Y CA 1.552 59.163 58.100 -0.815 0.000 1.182 167 Y CB -0.565 37.438 38.460 -0.762 0.000 0.979 167 Y HN 0.103 nan 8.280 nan 0.000 0.521 168 K N 0.176 120.499 120.400 -0.128 0.000 2.487 168 K HA 0.002 4.322 4.320 0.000 0.000 0.192 168 K C -0.178 176.409 176.600 -0.021 0.000 1.027 168 K CA 0.497 56.738 56.287 -0.077 0.000 1.054 168 K CB 0.168 32.625 32.500 -0.072 0.000 0.824 168 K HN 0.001 nan 8.250 nan 0.000 0.510 169 K N 0.419 120.830 120.400 0.018 0.000 2.345 169 K HA 0.191 4.512 4.320 0.000 0.000 0.255 169 K C 0.218 176.900 176.600 0.136 0.000 0.934 169 K CA -0.590 55.739 56.287 0.069 0.000 0.801 169 K CB 2.105 34.650 32.500 0.075 0.000 1.137 169 K HN -0.205 nan 8.250 nan 0.000 0.424 170 R N 2.423 122.997 120.500 0.123 0.000 2.081 170 R HA -0.154 4.186 4.340 0.000 0.000 0.235 170 R C 1.670 178.034 176.300 0.107 0.000 1.131 170 R CA 2.043 58.224 56.100 0.136 0.000 0.960 170 R CB -0.263 30.091 30.300 0.091 0.000 0.856 170 R HN 0.845 nan 8.270 nan 0.000 0.436 171 E N -0.848 119.402 120.200 0.084 0.000 2.136 171 E HA -0.257 4.093 4.350 0.000 0.000 0.202 171 E C 0.939 177.588 176.600 0.083 0.000 1.019 171 E CA 2.398 58.840 56.400 0.069 0.000 0.819 171 E CB -0.030 29.705 29.700 0.058 0.000 0.739 171 E HN 0.676 nan 8.360 nan 0.000 0.458 172 T N -2.984 111.648 114.554 0.129 0.000 3.000 172 T HA -0.031 4.319 4.350 0.000 0.000 0.248 172 T C 1.566 176.434 174.700 0.279 0.000 1.034 172 T CA 0.263 62.466 62.100 0.173 0.000 1.060 172 T CB -0.375 68.611 68.868 0.196 0.000 0.983 172 T HN 0.265 nan 8.240 nan 0.000 0.482 173 Y N 2.335 122.696 120.300 0.101 0.000 2.365 173 Y HA 0.397 4.948 4.550 0.000 0.000 0.293 173 Y C 2.058 178.009 175.900 0.086 0.000 1.119 173 Y CA 0.887 59.021 58.100 0.057 0.000 1.203 173 Y CB -0.346 38.033 38.460 -0.136 0.000 1.026 173 Y HN 0.396 nan 8.280 nan 0.000 0.549 174 G N -0.325 108.413 108.800 -0.102 0.000 2.454 174 G HA2 -0.030 3.930 3.960 0.000 0.000 0.225 174 G HA3 -0.030 3.930 3.960 0.000 0.000 0.225 174 G C 0.776 175.516 174.900 -0.266 0.000 1.138 174 G CA 0.276 45.252 45.100 -0.207 0.000 0.667 174 G HN 1.495 nan 8.290 nan 0.000 0.512 175 G N -2.745 105.700 108.800 -0.591 0.000 2.335 175 G HA2 0.456 4.416 3.960 0.000 0.000 0.592 175 G HA3 0.456 4.416 3.960 0.000 0.000 0.592 175 G C 0.315 175.070 174.900 -0.241 0.000 1.442 175 G CA 0.549 45.506 45.100 -0.238 0.000 0.976 175 G HN 1.105 nan 8.290 nan 0.000 0.652 176 T N 0.933 115.595 114.554 0.180 0.000 2.857 176 T HA 0.007 4.357 4.350 0.000 0.000 0.266 176 T C 2.563 177.310 174.700 0.079 0.000 1.048 176 T CA 1.715 63.977 62.100 0.269 0.000 1.139 176 T CB -0.144 68.916 68.868 0.320 0.000 0.874 176 T HN 0.454 nan 8.240 nan 0.000 0.455 177 I N 1.498 122.101 120.570 0.055 0.000 2.113 177 I HA -0.099 4.071 4.170 0.000 0.000 0.238 177 I C -0.694 175.381 176.117 -0.070 0.000 1.070 177 I CA 1.241 62.538 61.300 -0.005 0.000 1.332 177 I CB -1.280 36.731 38.000 0.019 0.000 1.044 177 I HN 0.141 nan 8.210 nan 0.000 0.402 178 P HA -0.210 nan 4.420 nan 0.000 0.216 178 P C 1.333 178.535 177.300 -0.164 0.000 1.150 178 P CA 1.560 64.571 63.100 -0.148 0.000 0.837 178 P CB -0.167 31.424 31.700 -0.181 0.000 0.786 179 W N -0.146 120.924 121.300 -0.385 0.000 2.501 179 W HA -0.078 4.582 4.660 0.000 0.000 0.309 179 W C 1.335 177.726 176.519 -0.213 0.000 1.165 179 W CA 0.884 57.981 57.345 -0.413 0.000 1.381 179 W CB -0.252 28.930 29.460 -0.465 0.000 1.142 179 W HN -0.289 nan 8.180 nan 0.000 0.509 180 V N 0.723 120.449 119.914 -0.314 0.000 2.575 180 V HA 0.018 4.138 4.120 0.000 0.000 0.242 180 V C 2.541 178.447 176.094 -0.314 0.000 1.045 180 V CA 1.757 63.824 62.300 -0.390 0.000 1.065 180 V CB -1.185 30.405 31.823 -0.388 0.000 0.717 180 V HN 0.339 nan 8.190 nan 0.000 0.467 181 G N 0.089 108.747 108.800 -0.237 0.000 2.422 181 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 181 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 181 G C 1.628 176.376 174.900 -0.253 0.000 1.140 181 G CA 0.879 45.860 45.100 -0.198 0.000 0.775 181 G HN 0.480 nan 8.290 nan 0.000 0.545 182 I N -0.145 120.257 120.570 -0.281 0.000 2.423 182 I HA -0.231 3.939 4.170 0.000 0.000 0.254 182 I C 2.520 178.447 176.117 -0.317 0.000 1.151 182 I CA 1.138 62.276 61.300 -0.270 0.000 1.421 182 I CB -0.049 37.821 38.000 -0.216 0.000 1.079 182 I HN 0.185 nan 8.210 nan 0.000 0.431 183 H N 0.722 119.586 119.070 -0.342 0.000 2.319 183 H HA -0.134 4.423 4.556 0.001 0.000 0.299 183 H C 2.284 176.754 175.328 -1.429 0.000 1.092 183 H CA 1.718 57.413 56.048 -0.587 0.000 1.302 183 H CB -0.433 29.012 29.762 -0.529 0.000 1.373 183 H HN 0.513 nan 8.280 nan 0.000 0.497 184 A N 0.915 122.984 122.820 -1.252 0.000 1.929 184 A HA -0.048 4.272 4.320 0.000 0.000 0.216 184 A C 2.703 180.026 177.584 -0.436 0.000 1.176 184 A CA 0.685 52.016 52.037 -1.176 0.000 0.628 184 A CB -0.621 18.037 19.000 -0.569 0.000 0.816 184 A HN 0.256 nan 8.150 nan 0.000 0.444 185 I N -0.097 120.260 120.570 -0.355 0.000 2.127 185 I HA -0.303 3.867 4.170 0.000 0.000 0.241 185 I C 2.436 178.399 176.117 -0.256 0.000 1.075 185 I CA 2.003 63.131 61.300 -0.286 0.000 1.334 185 I CB -0.444 37.336 38.000 -0.366 0.000 1.040 185 I HN 0.461 nan 8.210 nan 0.000 0.405 186 D N 0.446 120.591 120.400 -0.424 0.000 2.133 186 D HA -0.239 4.402 4.640 0.000 0.000 0.195 186 D C 2.065 178.363 176.300 -0.004 0.000 0.997 186 D CA 1.668 55.417 54.000 -0.418 0.000 0.840 186 D CB -0.039 40.171 40.800 -0.982 0.000 0.947 186 D HN 0.338 nan 8.370 nan 0.000 0.452 187 W N 1.059 122.355 121.300 -0.006 0.000 2.335 187 W HA -0.096 4.565 4.660 0.001 0.000 0.311 187 W C 2.595 179.211 176.519 0.161 0.000 1.213 187 W CA 0.059 57.495 57.345 0.151 0.000 1.274 187 W CB -1.390 28.155 29.460 0.141 0.000 1.148 187 W HN 0.076 nan 8.180 nan 0.000 0.498 188 I N -0.403 120.376 120.570 0.347 0.000 2.127 188 I HA -0.373 3.797 4.170 0.000 0.000 0.241 188 I C 2.582 178.855 176.117 0.259 0.000 1.075 188 I CA 2.276 63.725 61.300 0.248 0.000 1.334 188 I CB -1.089 37.034 38.000 0.204 0.000 1.040 188 I HN -0.019 nan 8.210 nan 0.000 0.405 189 H N -0.118 119.106 119.070 0.255 0.000 2.319 189 H HA -0.301 4.255 4.556 0.001 0.000 0.299 189 H C 1.949 177.391 175.328 0.190 0.000 1.092 189 H CA 2.217 58.410 56.048 0.242 0.000 1.302 189 H CB -0.421 29.356 29.762 0.025 0.000 1.373 189 H HN 0.485 nan 8.280 nan 0.000 0.497 190 W N 0.880 122.061 121.300 -0.199 0.000 2.379 190 W HA -0.091 4.569 4.660 0.000 0.000 0.307 190 W C 1.947 178.381 176.519 -0.141 0.000 1.200 190 W CA 1.350 58.551 57.345 -0.240 0.000 1.297 190 W CB -0.459 28.928 29.460 -0.123 0.000 1.140 190 W HN 0.233 nan 8.180 nan 0.000 0.507 191 I N 0.842 121.325 120.570 -0.144 0.000 2.315 191 I HA -0.215 3.955 4.170 0.000 0.000 0.248 191 I C 2.439 178.432 176.117 -0.208 0.000 1.117 191 I CA 2.202 63.316 61.300 -0.310 0.000 1.404 191 I CB -2.085 35.822 38.000 -0.155 0.000 1.071 191 I HN 0.204 nan 8.210 nan 0.000 0.419 192 T N -1.932 112.553 114.554 -0.114 0.000 3.009 192 T HA 0.149 4.499 4.350 0.000 0.000 0.258 192 T C 1.713 176.351 174.700 -0.103 0.000 1.063 192 T CA 0.792 62.831 62.100 -0.101 0.000 1.139 192 T CB -0.195 68.625 68.868 -0.080 0.000 0.890 192 T HN 0.425 nan 8.240 nan 0.000 0.471 193 G N 1.901 110.629 108.800 -0.120 0.000 2.203 193 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 193 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 193 G C -0.088 174.801 174.900 -0.017 0.000 1.012 193 G CA 0.454 45.491 45.100 -0.106 0.000 0.749 193 G HN 0.694 nan 8.290 nan 0.000 0.512 194 K N -0.103 120.308 120.400 0.018 0.000 2.156 194 K HA 0.449 4.770 4.320 0.000 0.000 0.254 194 K C 0.366 177.053 176.600 0.144 0.000 0.950 194 K CA -0.822 55.483 56.287 0.029 0.000 0.849 194 K CB 1.607 34.072 32.500 -0.058 0.000 1.100 194 K HN 0.140 nan 8.250 nan 0.000 0.434 195 K N 1.330 121.809 120.400 0.132 0.000 2.237 195 K HA 0.209 4.529 4.320 0.000 0.000 0.270 195 K C -0.574 176.155 176.600 0.215 0.000 1.015 195 K CA -0.278 56.143 56.287 0.223 0.000 0.949 195 K CB 0.373 32.957 32.500 0.141 0.000 0.976 195 K HN 0.242 nan 8.250 nan 0.000 0.472 196 F N 2.840 122.804 119.950 0.023 0.000 2.420 196 F HA 0.139 4.666 4.527 0.000 0.000 0.352 196 F C 1.211 177.056 175.800 0.076 0.000 1.108 196 F CA -0.420 57.605 58.000 0.043 0.000 1.162 196 F CB 0.478 39.474 39.000 -0.008 0.000 1.118 196 F HN 0.356 nan 8.300 nan 0.000 0.510 197 L N 1.334 122.691 121.223 0.223 0.000 2.221 197 L HA 0.169 4.509 4.340 0.000 0.000 0.202 197 L C 0.499 177.488 176.870 0.198 0.000 1.074 197 L CA 0.479 55.423 54.840 0.174 0.000 0.795 197 L CB -0.197 41.937 42.059 0.126 0.000 0.960 197 L HN 0.674 nan 8.230 nan 0.000 0.458 198 S N -1.438 114.418 115.700 0.260 0.000 2.567 198 S HA 0.525 4.996 4.470 0.000 0.000 0.270 198 S C -1.228 173.563 174.600 0.318 0.000 1.152 198 S CA -0.755 57.590 58.200 0.241 0.000 0.835 198 S CB 2.508 65.803 63.200 0.159 0.000 1.115 198 S HN -0.138 nan 8.310 nan 0.000 0.459 199 V N 2.208 122.260 119.914 0.231 0.000 2.638 199 V HA 0.784 4.904 4.120 0.000 0.000 0.306 199 V C -2.111 174.024 176.094 0.068 0.000 1.052 199 V CA -0.559 61.813 62.300 0.120 0.000 0.885 199 V CB 1.797 33.694 31.823 0.123 0.000 0.999 199 V HN 1.083 nan 8.190 nan 0.000 0.424 200 Y N 5.793 126.009 120.300 -0.141 0.000 2.350 200 Y HA 0.855 5.405 4.550 0.000 0.000 0.338 200 Y C -0.210 175.585 175.900 -0.175 0.000 0.961 200 Y CA -0.060 57.951 58.100 -0.148 0.000 1.100 200 Y CB 1.695 40.046 38.460 -0.182 0.000 1.179 200 Y HN 1.006 nan 8.280 nan 0.000 0.454 201 A N 3.665 125.954 122.820 -0.885 0.000 2.515 201 A HA 0.827 5.147 4.320 0.000 0.000 0.298 201 A C -0.979 176.174 177.584 -0.718 0.000 1.059 201 A CA -0.332 51.312 52.037 -0.655 0.000 0.698 201 A CB 1.293 20.050 19.000 -0.405 0.000 1.289 201 A HN 0.829 nan 8.150 nan 0.000 0.404 202 T N -0.648 113.626 114.554 -0.467 0.000 2.906 202 T HA 0.864 5.215 4.350 0.000 0.000 0.295 202 T C -0.739 173.871 174.700 -0.150 0.000 1.075 202 T CA -0.594 61.311 62.100 -0.324 0.000 1.005 202 T CB 1.629 70.385 68.868 -0.186 0.000 1.136 202 T HN 1.620 nan 8.240 nan 0.000 0.498 203 H N -1.340 117.689 119.070 -0.068 0.000 3.008 203 H HA 0.844 5.401 4.556 0.000 0.000 0.354 203 H C -1.510 173.816 175.328 -0.004 0.000 1.252 203 H CA -1.418 54.616 56.048 -0.024 0.000 1.117 203 H CB 1.396 31.154 29.762 -0.006 0.000 1.857 203 H HN 0.708 nan 8.280 nan 0.000 0.547 204 S N -0.187 115.584 115.700 0.119 0.000 2.547 204 S HA 0.431 4.901 4.470 0.000 0.000 0.281 204 S C 0.089 174.675 174.600 -0.023 0.000 1.118 204 S CA -0.874 57.344 58.200 0.030 0.000 0.947 204 S CB 0.716 63.937 63.200 0.034 0.000 1.053 204 S HN 0.886 nan 8.310 nan 0.000 0.482 205 R N 3.585 124.053 120.500 -0.054 0.000 2.546 205 R HA 0.379 4.719 4.340 0.000 0.000 0.320 205 R C -0.220 176.059 176.300 -0.036 0.000 1.021 205 R CA -0.437 55.642 56.100 -0.036 0.000 1.088 205 R CB -0.247 30.022 30.300 -0.050 0.000 1.278 205 R HN 0.434 nan 8.270 nan 0.000 0.557 206 L N 3.223 124.402 121.223 -0.073 0.000 2.456 206 L HA 0.098 4.438 4.340 0.000 0.000 0.277 206 L C -0.478 176.285 176.870 -0.179 0.000 1.124 206 L CA 0.381 55.099 54.840 -0.203 0.000 0.880 206 L CB -0.360 41.548 42.059 -0.253 0.000 1.192 206 L HN 0.547 nan 8.230 nan 0.000 0.463 207 H N 2.496 121.586 119.070 0.033 0.000 2.847 207 H HA -0.150 4.406 4.556 0.001 0.000 0.336 207 H C 0.287 175.642 175.328 0.045 0.000 1.221 207 H CA 0.531 56.601 56.048 0.037 0.000 1.162 207 H CB -1.150 28.633 29.762 0.034 0.000 1.566 207 H HN 0.810 nan 8.280 nan 0.000 0.430 208 N N -0.454 118.331 118.700 0.142 0.000 2.314 208 N HA 0.026 4.766 4.740 0.000 0.000 0.200 208 N C -0.226 175.398 175.510 0.189 0.000 1.135 208 N CA 0.451 53.566 53.050 0.108 0.000 0.835 208 N CB 0.774 39.303 38.487 0.069 0.000 0.989 208 N HN 0.354 nan 8.380 nan 0.000 0.478 209 S N -0.583 115.230 115.700 0.188 0.000 3.968 209 S HA -0.009 4.461 4.470 0.000 0.000 0.373 209 S C 0.995 175.681 174.600 0.144 0.000 0.974 209 S CA 0.507 58.823 58.200 0.193 0.000 1.124 209 S CB -1.980 61.364 63.200 0.241 0.000 0.862 209 S HN 1.070 nan 8.310 nan 0.000 0.492 210 G N 0.195 109.039 108.800 0.074 0.000 2.212 210 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 210 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 210 G C 0.084 174.941 174.900 -0.072 0.000 1.002 210 G CA 1.051 46.144 45.100 -0.012 0.000 0.729 210 G HN 0.855 nan 8.290 nan 0.000 0.517 211 H N 0.117 119.159 119.070 -0.048 0.000 2.572 211 H HA 0.407 4.963 4.556 0.000 0.000 0.278 211 H C 2.057 177.337 175.328 -0.079 0.000 1.050 211 H CA 1.388 57.386 56.048 -0.083 0.000 1.168 211 H CB -0.116 29.582 29.762 -0.107 0.000 1.316 211 H HN 1.131 nan 8.280 nan 0.000 0.610 212 G N 0.933 109.747 108.800 0.023 0.000 2.543 212 G HA2 -0.404 3.556 3.960 0.000 0.000 0.286 212 G HA3 -0.404 3.556 3.960 0.000 0.000 0.286 212 G C 0.958 175.868 174.900 0.016 0.000 1.153 212 G CA 0.427 45.531 45.100 0.007 0.000 0.968 212 G HN 0.494 nan 8.290 nan 0.000 0.544 213 E N 0.373 120.580 120.200 0.013 0.000 2.474 213 E HA 0.343 4.693 4.350 0.000 0.000 0.194 213 E C 1.379 177.992 176.600 0.023 0.000 1.041 213 E CA -0.102 56.308 56.400 0.017 0.000 0.874 213 E CB 0.380 30.100 29.700 0.033 0.000 0.914 213 E HN 0.514 nan 8.360 nan 0.000 0.498 214 L N 2.361 123.590 121.223 0.011 0.000 2.540 214 L HA -0.005 4.335 4.340 0.000 0.000 0.276 214 L C -0.358 176.546 176.870 0.057 0.000 1.212 214 L CA 0.063 54.912 54.840 0.016 0.000 0.893 214 L CB 0.577 42.533 42.059 -0.171 0.000 1.138 214 L HN -0.103 nan 8.230 nan 0.000 0.491 215 E N 2.238 122.510 120.200 0.121 0.000 2.259 215 E HA 0.183 4.533 4.350 0.000 0.000 0.281 215 E C 0.728 177.432 176.600 0.173 0.000 1.027 215 E CA 0.228 56.670 56.400 0.071 0.000 0.838 215 E CB 1.445 31.140 29.700 -0.010 0.000 1.066 215 E HN 0.704 nan 8.360 nan 0.000 0.401 216 T N -1.372 113.259 114.554 0.128 0.000 3.031 216 T HA 0.018 4.368 4.350 0.000 0.000 0.254 216 T C 0.803 175.590 174.700 0.146 0.000 1.060 216 T CA 0.262 62.466 62.100 0.174 0.000 1.135 216 T CB -0.011 68.929 68.868 0.120 0.000 0.896 216 T HN 0.545 nan 8.240 nan 0.000 0.472 217 T N -0.226 114.390 114.554 0.103 0.000 2.893 217 T HA 0.818 5.168 4.350 0.000 0.000 0.291 217 T C -1.082 173.672 174.700 0.089 0.000 1.028 217 T CA -0.856 61.293 62.100 0.081 0.000 0.995 217 T CB 2.228 71.135 68.868 0.066 0.000 1.051 217 T HN 0.462 nan 8.240 nan 0.000 0.470 218 A N 1.726 124.581 122.820 0.059 0.000 2.547 218 A HA 0.757 5.077 4.320 0.000 0.000 0.297 218 A C -1.849 175.737 177.584 0.002 0.000 1.056 218 A CA -0.812 51.254 52.037 0.049 0.000 0.688 218 A CB 1.755 20.791 19.000 0.059 0.000 1.282 218 A HN 1.017 nan 8.150 nan 0.000 0.400 219 L N 1.516 122.718 121.223 -0.035 0.000 2.410 219 L HA 0.808 5.148 4.340 0.000 0.000 0.270 219 L C -1.093 175.705 176.870 -0.120 0.000 0.983 219 L CA -0.172 54.641 54.840 -0.046 0.000 0.822 219 L CB 1.605 43.656 42.059 -0.014 0.000 1.285 219 L HN 0.786 nan 8.230 nan 0.000 0.409 220 C N 3.640 122.863 119.300 -0.127 0.000 2.455 220 C HA 0.618 5.078 4.460 0.000 0.000 0.320 220 C C -0.875 173.958 174.990 -0.261 0.000 1.226 220 C CA -0.655 58.180 59.018 -0.304 0.000 1.569 220 C CB 1.137 28.632 27.740 -0.408 0.000 2.200 220 C HN 0.768 nan 8.230 nan 0.000 0.491 221 H N 2.217 121.038 119.070 -0.415 0.000 2.646 221 H HA 0.588 5.144 4.556 0.001 0.000 0.328 221 H C -1.765 173.392 175.328 -0.286 0.000 0.998 221 H CA -0.664 55.264 56.048 -0.201 0.000 1.225 221 H CB 0.665 30.421 29.762 -0.010 0.000 1.457 221 H HN 0.558 nan 8.280 nan 0.000 0.505 222 F N 2.486 122.582 119.950 0.243 0.000 2.482 222 F HA 0.285 4.812 4.527 0.000 0.000 0.331 222 F C 0.669 176.601 175.800 0.220 0.000 1.115 222 F CA -0.533 57.597 58.000 0.216 0.000 0.955 222 F CB 2.102 41.142 39.000 0.066 0.000 1.136 222 F HN 0.298 nan 8.300 nan 0.000 0.452 223 T N 5.052 119.863 114.554 0.429 0.000 2.767 223 T HA 0.604 4.954 4.350 0.000 0.000 0.284 223 T C -0.383 174.389 174.700 0.119 0.000 0.973 223 T CA -0.368 61.945 62.100 0.356 0.000 0.996 223 T CB 0.747 69.840 68.868 0.374 0.000 0.927 223 T HN 0.130 nan 8.240 nan 0.000 0.456 224 L N 1.992 123.193 121.223 -0.036 0.000 2.298 224 L HA 0.460 4.800 4.340 0.000 0.000 0.268 224 L C 0.832 177.645 176.870 -0.095 0.000 1.010 224 L CA -0.796 53.950 54.840 -0.158 0.000 0.812 224 L CB 0.651 42.525 42.059 -0.310 0.000 1.331 224 L HN 0.603 nan 8.230 nan 0.000 0.450 225 E N 0.723 120.880 120.200 -0.071 0.000 2.565 225 E HA -0.173 4.177 4.350 0.000 0.000 0.268 225 E C 0.260 176.798 176.600 -0.102 0.000 1.000 225 E CA 0.871 57.238 56.400 -0.055 0.000 0.964 225 E CB -0.156 29.524 29.700 -0.033 0.000 0.955 225 E HN 0.573 nan 8.360 nan 0.000 0.459 226 N N 1.909 120.558 118.700 -0.084 0.000 2.725 226 N HA -0.254 4.486 4.740 0.000 0.000 0.249 226 N C -1.038 174.359 175.510 -0.188 0.000 1.103 226 N CA 0.713 53.699 53.050 -0.106 0.000 0.707 226 N CB -0.645 37.784 38.487 -0.097 0.000 1.043 226 N HN 0.671 nan 8.380 nan 0.000 0.553 227 E N -2.087 117.983 120.200 -0.217 0.000 2.440 227 E HA -0.226 4.125 4.350 0.000 0.000 0.246 227 E C -0.566 175.461 176.600 -0.955 0.000 1.165 227 E CA 0.726 56.859 56.400 -0.446 0.000 0.726 227 E CB -1.249 28.312 29.700 -0.231 0.000 1.271 227 E HN 0.211 nan 8.360 nan 0.000 0.397 228 V N 1.617 121.147 119.914 -0.638 0.000 2.432 228 V HA 0.259 4.380 4.120 0.000 0.000 0.271 228 V C 0.173 175.926 176.094 -0.569 0.000 1.046 228 V CA 0.059 62.014 62.300 -0.576 0.000 0.945 228 V CB 0.084 31.731 31.823 -0.293 0.000 0.992 228 V HN 0.108 nan 8.190 nan 0.000 0.471 229 F N 3.016 122.940 119.950 -0.042 0.000 2.422 229 F HA 0.789 5.316 4.527 0.000 0.000 0.333 229 F C 0.436 176.183 175.800 -0.088 0.000 1.095 229 F CA -1.053 56.908 58.000 -0.065 0.000 1.038 229 F CB 1.519 40.472 39.000 -0.078 0.000 1.156 229 F HN 0.494 nan 8.300 nan 0.000 0.483 230 A N 1.547 124.431 122.820 0.107 0.000 2.353 230 A HA 0.684 5.004 4.320 0.000 0.000 0.299 230 A C -0.567 177.090 177.584 0.121 0.000 1.089 230 A CA -0.668 51.434 52.037 0.108 0.000 0.736 230 A CB 0.805 19.868 19.000 0.105 0.000 1.195 230 A HN 0.766 nan 8.150 nan 0.000 0.447 231 S N 1.597 117.338 115.700 0.069 0.000 2.578 231 S HA 0.745 5.215 4.470 0.000 0.000 0.283 231 S C -0.676 174.008 174.600 0.140 0.000 1.195 231 S CA -0.614 57.616 58.200 0.050 0.000 1.050 231 S CB 1.487 64.686 63.200 -0.002 0.000 1.012 231 S HN 1.396 nan 8.310 nan 0.000 0.511 232 L N 2.181 123.477 121.223 0.120 0.000 2.415 232 L HA 0.593 4.933 4.340 0.000 0.000 0.268 232 L C -0.449 176.458 176.870 0.060 0.000 0.984 232 L CA -0.259 54.662 54.840 0.135 0.000 0.853 232 L CB 1.478 43.674 42.059 0.228 0.000 1.215 232 L HN 0.860 nan 8.230 nan 0.000 0.419 233 S N 5.828 121.562 115.700 0.056 0.000 2.438 233 S HA 0.760 5.231 4.470 0.000 0.000 0.293 233 S C -0.382 174.220 174.600 0.004 0.000 1.141 233 S CA -0.406 57.812 58.200 0.029 0.000 1.080 233 S CB 0.146 63.368 63.200 0.037 0.000 0.978 233 S HN 0.533 nan 8.310 nan 0.000 0.479 234 I N 4.211 124.771 120.570 -0.016 0.000 2.465 234 I HA 0.466 4.637 4.170 0.000 0.000 0.291 234 I C -1.154 174.943 176.117 -0.033 0.000 1.014 234 I CA -0.668 60.596 61.300 -0.061 0.000 1.093 234 I CB 2.147 40.102 38.000 -0.074 0.000 1.267 234 I HN 0.685 nan 8.210 nan 0.000 0.431 235 D N 3.647 124.014 120.400 -0.055 0.000 2.990 235 D HA 0.197 4.837 4.640 0.000 0.000 0.227 235 D C -1.183 175.146 176.300 0.049 0.000 1.249 235 D CA -0.526 53.486 54.000 0.019 0.000 0.891 235 D CB 0.851 41.682 40.800 0.052 0.000 1.647 235 D HN 0.462 nan 8.370 nan 0.000 0.530 236 Y N 2.143 122.494 120.300 0.086 0.000 2.933 236 Y HA 0.324 4.874 4.550 0.000 0.000 0.380 236 Y C 0.268 176.216 175.900 0.081 0.000 1.056 236 Y CA -0.358 57.811 58.100 0.115 0.000 1.704 236 Y CB 0.347 38.870 38.460 0.106 0.000 1.558 236 Y HN 0.381 nan 8.280 nan 0.000 0.501 237 L N 0.203 121.567 121.223 0.236 0.000 3.358 237 L HA 0.248 4.588 4.340 0.000 0.000 0.301 237 L C 0.441 177.395 176.870 0.139 0.000 1.276 237 L CA -0.237 54.698 54.840 0.158 0.000 1.028 237 L CB 0.418 42.548 42.059 0.119 0.000 1.421 237 L HN 0.093 nan 8.230 nan 0.000 0.604 238 R N 2.815 123.418 120.500 0.171 0.000 2.446 238 R HA 0.137 4.478 4.340 0.000 0.000 0.314 238 R C -2.200 174.178 176.300 0.129 0.000 1.003 238 R CA -1.159 55.029 56.100 0.145 0.000 1.018 238 R CB 0.427 30.834 30.300 0.179 0.000 0.945 238 R HN -0.104 nan 8.270 nan 0.000 0.419 239 P HA -0.048 nan 4.420 nan 0.000 0.269 239 P C 0.078 177.426 177.300 0.080 0.000 1.209 239 P CA -0.238 62.909 63.100 0.079 0.000 0.776 239 P CB 0.715 32.452 31.700 0.062 0.000 0.876 240 Q N 1.638 121.480 119.800 0.069 0.000 2.217 240 Q HA -0.133 4.207 4.340 0.000 0.000 0.209 240 Q C 1.277 177.313 176.000 0.061 0.000 0.988 240 Q CA 2.018 57.859 55.803 0.064 0.000 0.878 240 Q CB -0.736 28.032 28.738 0.049 0.000 0.909 240 Q HN 0.674 nan 8.270 nan 0.000 0.424 241 G N -0.258 108.575 108.800 0.054 0.000 4.699 241 G HA2 0.516 4.476 3.960 0.000 0.000 0.308 241 G HA3 0.516 4.476 3.960 0.000 0.000 0.308 241 G C -0.656 174.274 174.900 0.050 0.000 1.399 241 G CA 0.235 45.364 45.100 0.049 0.000 1.221 241 G HN 0.237 nan 8.290 nan 0.000 0.596 242 A N 1.148 124.005 122.820 0.061 0.000 2.340 242 A HA 0.820 5.140 4.320 0.000 0.000 0.331 242 A C -0.914 176.705 177.584 0.059 0.000 1.140 242 A CA -1.464 50.608 52.037 0.058 0.000 0.801 242 A CB 1.643 20.683 19.000 0.066 0.000 1.234 242 A HN 0.153 nan 8.150 nan 0.000 0.469 243 P HA -0.164 nan 4.420 nan 0.000 0.219 243 P C 0.755 178.090 177.300 0.058 0.000 1.161 243 P CA 2.364 65.491 63.100 0.045 0.000 0.909 243 P CB -0.148 31.572 31.700 0.033 0.000 0.793 244 T N -4.276 110.312 114.554 0.057 0.000 2.938 244 T HA 0.334 4.684 4.350 0.000 0.000 0.285 244 T C 0.918 175.678 174.700 0.101 0.000 1.028 244 T CA -0.349 61.794 62.100 0.072 0.000 1.005 244 T CB 0.718 69.592 68.868 0.011 0.000 1.157 244 T HN 0.282 nan 8.240 nan 0.000 0.550 245 H N -0.712 118.409 119.070 0.086 0.000 2.529 245 H HA 0.204 4.760 4.556 0.000 0.000 0.277 245 H C -0.028 175.418 175.328 0.196 0.000 0.999 245 H CA 0.544 56.654 56.048 0.104 0.000 1.256 245 H CB 0.040 29.826 29.762 0.041 0.000 1.402 245 H HN 0.644 nan 8.280 nan 0.000 0.566 246 D N -0.290 119.922 120.400 -0.315 0.000 2.738 246 D HA 0.222 4.862 4.640 0.000 0.000 0.237 246 D C -1.255 175.053 176.300 0.014 0.000 1.123 246 D CA -0.841 53.112 54.000 -0.078 0.000 0.856 246 D CB 2.183 42.800 40.800 -0.306 0.000 1.552 246 D HN 0.189 nan 8.370 nan 0.000 0.480 247 D N 1.018 121.472 120.400 0.089 0.000 2.420 247 D HA 0.295 4.935 4.640 0.000 0.000 0.255 247 D C -1.487 174.872 176.300 0.098 0.000 1.185 247 D CA -0.276 53.765 54.000 0.068 0.000 0.904 247 D CB 0.827 41.662 40.800 0.058 0.000 1.102 247 D HN 0.110 nan 8.370 nan 0.000 0.534 248 D N 2.456 122.940 120.400 0.140 0.000 2.256 248 D HA 0.519 5.159 4.640 0.000 0.000 0.240 248 D C 0.290 176.683 176.300 0.155 0.000 1.062 248 D CA -0.227 53.920 54.000 0.244 0.000 0.832 248 D CB 1.444 42.482 40.800 0.396 0.000 1.135 248 D HN 0.261 nan 8.370 nan 0.000 0.484 252 I N 4.906 125.487 120.570 0.019 0.000 2.448 252 I HA 0.307 4.478 4.170 0.000 0.000 0.281 252 I C -0.521 175.594 176.117 -0.004 0.000 1.027 252 I CA -0.866 60.437 61.300 0.004 0.000 1.111 252 I CB 2.051 40.040 38.000 -0.018 0.000 1.236 252 I HN 0.190 nan 8.210 nan 0.000 0.452 253 V N 5.449 125.361 119.914 -0.003 0.000 2.370 253 V HA 0.765 4.885 4.120 0.000 0.000 0.279 253 V C 0.662 176.744 176.094 -0.020 0.000 1.029 253 V CA -0.271 62.026 62.300 -0.005 0.000 0.870 253 V CB 1.142 32.968 31.823 0.005 0.000 0.984 253 V HN 0.847 nan 8.190 nan 0.000 0.451 254 G N 2.153 110.940 108.800 -0.022 0.000 3.042 254 G HA2 0.494 4.454 3.960 0.000 0.000 0.278 254 G HA3 0.494 4.454 3.960 0.000 0.000 0.278 254 G C 0.853 175.738 174.900 -0.025 0.000 1.371 254 G CA 0.315 45.396 45.100 -0.032 0.000 1.009 254 G HN 0.674 nan 8.290 nan 0.000 0.523 255 T N -2.507 112.030 114.554 -0.029 0.000 2.995 255 T HA 0.011 4.361 4.350 0.000 0.000 0.269 255 T C 1.676 176.365 174.700 -0.018 0.000 1.091 255 T CA 0.898 62.984 62.100 -0.023 0.000 1.128 255 T CB 0.020 68.872 68.868 -0.026 0.000 0.891 255 T HN 0.397 nan 8.240 nan 0.000 0.492 256 R N 0.107 120.596 120.500 -0.019 0.000 2.453 256 R HA 0.454 4.795 4.340 0.000 0.000 0.233 256 R C 0.935 177.229 176.300 -0.009 0.000 0.895 256 R CA 0.305 56.397 56.100 -0.014 0.000 1.028 256 R CB 1.318 31.608 30.300 -0.017 0.000 1.255 256 R HN 0.471 nan 8.270 nan 0.000 0.571 257 G N 0.581 109.375 108.800 -0.010 0.000 2.600 257 G HA2 0.576 4.536 3.960 0.000 0.000 0.293 257 G HA3 0.576 4.536 3.960 0.000 0.000 0.293 257 G C -1.579 173.322 174.900 0.000 0.000 1.408 257 G CA -0.647 44.452 45.100 -0.002 0.000 0.782 257 G HN -0.036 nan 8.290 nan 0.000 0.482 258 I N 0.431 121.010 120.570 0.015 0.000 2.478 258 I HA 0.409 4.579 4.170 0.000 0.000 0.287 258 I C -0.620 175.514 176.117 0.029 0.000 1.042 258 I CA -1.003 60.309 61.300 0.020 0.000 1.067 258 I CB 2.249 40.267 38.000 0.031 0.000 1.233 258 I HN 0.146 nan 8.210 nan 0.000 0.431 259 V N 5.620 125.540 119.914 0.010 0.000 2.427 259 V HA 0.375 4.496 4.120 0.000 0.000 0.286 259 V C -0.178 175.929 176.094 0.021 0.000 1.034 259 V CA -0.388 61.917 62.300 0.007 0.000 0.893 259 V CB 1.804 33.604 31.823 -0.038 0.000 0.982 259 V HN 0.721 nan 8.190 nan 0.000 0.452 260 E N 3.156 123.394 120.200 0.063 0.000 2.222 260 E HA 0.692 5.042 4.350 0.000 0.000 0.267 260 E C -1.743 174.890 176.600 0.055 0.000 0.884 260 E CA -0.533 55.905 56.400 0.065 0.000 0.764 260 E CB 2.284 32.038 29.700 0.090 0.000 1.169 260 E HN 0.454 nan 8.360 nan 0.000 0.413 261 V N 5.770 125.664 119.914 -0.033 0.000 2.448 261 V HA 0.623 4.743 4.120 0.000 0.000 0.295 261 V C -0.305 175.741 176.094 -0.080 0.000 1.025 261 V CA -0.678 61.545 62.300 -0.128 0.000 0.859 261 V CB 1.415 33.007 31.823 -0.384 0.000 0.988 261 V HN 0.679 nan 8.190 nan 0.000 0.431 262 I N 3.670 124.212 120.570 -0.047 0.000 2.739 262 I HA 0.339 4.509 4.170 0.000 0.000 0.287 262 I C -0.299 175.803 176.117 -0.025 0.000 1.558 262 I CA -0.264 61.026 61.300 -0.015 0.000 1.050 262 I CB 1.641 39.654 38.000 0.022 0.000 1.432 262 I HN 0.786 nan 8.210 nan 0.000 0.432 263 N N 5.527 124.193 118.700 -0.056 0.000 2.705 263 N HA -0.200 4.540 4.740 0.000 0.000 0.255 263 N C 0.001 175.402 175.510 -0.181 0.000 1.008 263 N CA 1.306 54.310 53.050 -0.077 0.000 0.742 263 N CB -0.580 37.898 38.487 -0.016 0.000 0.906 263 N HN 0.807 nan 8.380 nan 0.000 0.541 264 E N -2.843 117.123 120.200 -0.391 0.000 2.885 264 E HA -0.352 3.998 4.350 0.000 0.000 0.267 264 E C 0.011 176.298 176.600 -0.522 0.000 1.100 264 E CA 1.156 57.038 56.400 -0.864 0.000 0.779 264 E CB -0.567 28.740 29.700 -0.655 0.000 1.383 264 E HN 0.596 nan 8.360 nan 0.000 0.443 265 R N -0.660 119.680 120.500 -0.267 0.000 2.919 265 R HA 0.722 5.062 4.340 0.000 0.000 0.260 265 R C -0.811 175.376 176.300 -0.188 0.000 1.067 265 R CA -0.864 55.112 56.100 -0.206 0.000 1.003 265 R CB 2.017 32.218 30.300 -0.164 0.000 1.192 265 R HN -0.104 nan 8.270 nan 0.000 0.488 266 V N 1.833 121.519 119.914 -0.381 0.000 2.638 266 V HA 0.536 4.656 4.120 0.000 0.000 0.306 266 V C -1.340 174.418 176.094 -0.560 0.000 1.052 266 V CA -0.664 61.458 62.300 -0.296 0.000 0.885 266 V CB 1.554 33.245 31.823 -0.221 0.000 0.999 266 V HN 0.499 nan 8.190 nan 0.000 0.424 267 F N 4.339 124.221 119.950 -0.114 0.000 2.563 267 F HA 0.800 5.327 4.527 0.000 0.000 0.316 267 F C -0.484 175.242 175.800 -0.124 0.000 1.076 267 F CA -0.881 57.028 58.000 -0.152 0.000 0.921 267 F CB 2.082 40.990 39.000 -0.152 0.000 1.209 267 F HN 0.342 nan 8.300 nan 0.000 0.462 268 L N 1.713 122.949 121.223 0.021 0.000 2.409 268 L HA 0.744 5.084 4.340 0.000 0.000 0.272 268 L C -0.904 175.984 176.870 0.030 0.000 0.980 268 L CA 0.064 54.910 54.840 0.011 0.000 0.826 268 L CB 1.958 43.998 42.059 -0.032 0.000 1.268 268 L HN 0.616 nan 8.230 nan 0.000 0.407 269 T N 3.726 118.336 114.554 0.093 0.000 2.792 269 T HA 0.752 5.102 4.350 0.000 0.000 0.280 269 T C -1.037 173.700 174.700 0.060 0.000 0.990 269 T CA -0.453 61.724 62.100 0.127 0.000 0.960 269 T CB 1.363 70.350 68.868 0.198 0.000 0.939 269 T HN 0.783 nan 8.240 nan 0.000 0.439 270 D N 1.051 121.477 120.400 0.044 0.000 3.455 270 D HA 0.117 4.757 4.640 0.000 0.000 0.320 270 D C 1.170 177.480 176.300 0.017 0.000 1.401 270 D CA -0.633 53.379 54.000 0.021 0.000 0.982 270 D CB -0.047 40.757 40.800 0.007 0.000 1.397 270 D HN 0.401 nan 8.370 nan 0.000 0.607 271 E N 0.572 120.777 120.200 0.007 0.000 2.204 271 E HA -0.172 4.178 4.350 0.000 0.000 0.194 271 E C 1.010 177.615 176.600 0.008 0.000 0.989 271 E CA 1.016 57.419 56.400 0.005 0.000 0.824 271 E CB -0.194 29.506 29.700 -0.000 0.000 0.756 271 E HN 0.429 nan 8.360 nan 0.000 0.477 272 K N 0.531 120.936 120.400 0.008 0.000 2.393 272 K HA 0.209 4.529 4.320 0.000 0.000 0.193 272 K C 0.581 177.193 176.600 0.019 0.000 1.026 272 K CA 0.413 56.705 56.287 0.008 0.000 1.064 272 K CB 0.825 33.325 32.500 0.000 0.000 0.833 272 K HN 0.313 nan 8.250 nan 0.000 0.521 273 G N 0.786 109.606 108.800 0.033 0.000 2.422 273 G HA2 -0.215 3.745 3.960 0.000 0.000 0.607 273 G HA3 -0.215 3.745 3.960 0.000 0.000 0.607 273 G C -1.655 173.305 174.900 0.100 0.000 1.270 273 G CA -0.889 44.248 45.100 0.061 0.000 0.992 273 G HN 0.331 nan 8.290 nan 0.000 0.499 274 H N 1.046 120.128 119.070 0.020 0.000 2.548 274 H HA 0.777 5.333 4.556 0.000 0.000 0.331 274 H C 0.739 176.107 175.328 0.067 0.000 1.093 274 H CA 0.485 56.557 56.048 0.040 0.000 1.367 274 H CB 0.589 30.362 29.762 0.019 0.000 1.455 274 H HN 0.832 nan 8.280 nan 0.000 0.519 275 R N 2.906 123.217 120.500 -0.316 0.000 2.634 275 R HA 0.260 4.600 4.340 0.000 0.000 0.263 275 R C -1.203 174.997 176.300 -0.166 0.000 1.060 275 R CA -1.082 54.916 56.100 -0.170 0.000 0.898 275 R CB 0.894 31.146 30.300 -0.081 0.000 1.253 275 R HN 0.588 nan 8.270 nan 0.000 0.461 276 E N 1.368 121.479 120.200 -0.148 0.000 2.392 276 E HA 0.320 4.670 4.350 0.000 0.000 0.259 276 E C -0.989 175.409 176.600 -0.337 0.000 1.108 276 E CA -0.636 55.491 56.400 -0.455 0.000 0.916 276 E CB 1.302 30.720 29.700 -0.470 0.000 0.989 276 E HN 0.368 nan 8.360 nan 0.000 0.432 277 V N 4.852 124.523 119.914 -0.405 0.000 2.540 277 V HA 0.349 4.469 4.120 0.000 0.000 0.302 277 V C -2.195 173.768 176.094 -0.219 0.000 1.035 277 V CA -1.755 60.397 62.300 -0.247 0.000 0.873 277 V CB 1.521 33.223 31.823 -0.202 0.000 0.992 277 V HN 0.768 nan 8.190 nan 0.000 0.428 278 P HA 0.168 nan 4.420 nan 0.000 0.266 278 P C -0.366 176.878 177.300 -0.093 0.000 1.215 278 P CA 0.015 63.048 63.100 -0.111 0.000 0.763 278 P CB 0.522 32.175 31.700 -0.079 0.000 0.806 279 L N 3.447 124.620 121.223 -0.083 0.000 2.467 279 L HA 0.185 4.525 4.340 0.000 0.000 0.270 279 L C 1.355 178.211 176.870 -0.023 0.000 1.205 279 L CA -0.441 54.369 54.840 -0.050 0.000 0.828 279 L CB 0.429 42.472 42.059 -0.027 0.000 1.101 279 L HN 0.263 nan 8.230 nan 0.000 0.479 280 V N -0.759 119.152 119.914 -0.006 0.000 3.234 280 V HA 0.432 4.553 4.120 0.000 0.000 0.317 280 V C 0.047 176.161 176.094 0.033 0.000 1.081 280 V CA -0.984 61.322 62.300 0.010 0.000 1.037 280 V CB 1.538 33.367 31.823 0.010 0.000 1.148 280 V HN 0.763 nan 8.190 nan 0.000 0.453 281 E N 1.553 121.776 120.200 0.038 0.000 2.442 281 E HA 0.146 4.496 4.350 0.000 0.000 0.262 281 E C 0.358 177.005 176.600 0.079 0.000 1.004 281 E CA 0.163 56.594 56.400 0.052 0.000 0.928 281 E CB 0.500 30.228 29.700 0.046 0.000 0.937 281 E HN 0.870 nan 8.360 nan 0.000 0.446 282 K N 1.861 122.315 120.400 0.090 0.000 2.202 282 K HA 0.475 4.795 4.320 0.000 0.000 0.238 282 K C 0.276 176.961 176.600 0.142 0.000 1.070 282 K CA -0.222 56.140 56.287 0.124 0.000 0.859 282 K CB 0.593 33.166 32.500 0.122 0.000 1.140 282 K HN 0.452 nan 8.250 nan 0.000 0.515 283 G N -0.868 108.047 108.800 0.193 0.000 2.866 283 G HA2 0.322 4.283 3.960 0.000 0.000 0.289 283 G HA3 0.322 4.283 3.960 0.000 0.000 0.289 283 G C -1.702 173.249 174.900 0.085 0.000 1.396 283 G CA -0.512 44.701 45.100 0.188 0.000 0.848 283 G HN 0.442 nan 8.290 nan 0.000 0.515 284 Q N 0.007 119.728 119.800 -0.132 0.000 2.263 284 Q HA 0.259 4.599 4.340 0.000 0.000 0.266 284 Q C 0.734 176.382 176.000 -0.586 0.000 1.002 284 Q CA -0.676 54.991 55.803 -0.227 0.000 0.790 284 Q CB 2.726 31.437 28.738 -0.045 0.000 1.272 284 Q HN 0.601 nan 8.270 nan 0.000 0.435 285 I N 3.308 123.453 120.570 -0.708 0.000 2.151 285 I HA -0.288 3.882 4.170 0.000 0.000 0.243 285 I C 1.388 177.344 176.117 -0.269 0.000 1.080 285 I CA 1.602 62.486 61.300 -0.695 0.000 1.339 285 I CB 0.029 37.920 38.000 -0.183 0.000 1.039 285 I HN 0.686 nan 8.210 nan 0.000 0.409 286 F N 1.466 121.228 119.950 -0.313 0.000 2.259 286 F HA -0.133 4.395 4.527 0.000 0.000 0.298 286 F C 2.311 178.022 175.800 -0.149 0.000 1.088 286 F CA 1.421 59.201 58.000 -0.365 0.000 1.358 286 F CB -0.147 38.585 39.000 -0.447 0.000 1.040 286 F HN 0.094 nan 8.300 nan 0.000 0.505 287 E N -0.119 120.068 120.200 -0.022 0.000 2.033 287 E HA -0.302 4.048 4.350 0.000 0.000 0.199 287 E C 1.825 178.350 176.600 -0.125 0.000 1.011 287 E CA 1.744 58.114 56.400 -0.051 0.000 0.815 287 E CB -0.377 29.300 29.700 -0.039 0.000 0.755 287 E HN 0.297 nan 8.360 nan 0.000 0.451 288 D N -0.153 120.154 120.400 -0.155 0.000 2.158 288 D HA -0.187 4.454 4.640 0.000 0.000 0.197 288 D C 1.592 177.797 176.300 -0.158 0.000 0.995 288 D CA 0.745 54.673 54.000 -0.120 0.000 0.846 288 D CB -0.213 40.546 40.800 -0.068 0.000 0.941 288 D HN 0.088 nan 8.370 nan 0.000 0.456 289 F N 0.316 120.044 119.950 -0.370 0.000 2.202 289 F HA -0.112 4.416 4.527 0.000 0.000 0.301 289 F C 1.870 177.345 175.800 -0.543 0.000 1.082 289 F CA 1.049 58.764 58.000 -0.475 0.000 1.313 289 F CB 0.033 38.581 39.000 -0.753 0.000 1.024 289 F HN -0.012 nan 8.300 nan 0.000 0.495 290 L N -0.394 120.592 121.223 -0.395 0.000 2.095 290 L HA -0.098 4.242 4.340 0.000 0.000 0.204 290 L C 2.514 179.197 176.870 -0.312 0.000 1.080 290 L CA 1.003 55.640 54.840 -0.338 0.000 0.759 290 L CB -0.640 41.318 42.059 -0.169 0.000 0.914 290 L HN -0.084 nan 8.230 nan 0.000 0.439 291 R N -0.047 120.302 120.500 -0.252 0.000 2.159 291 R HA -0.227 4.113 4.340 0.000 0.000 0.237 291 R C 2.139 178.254 176.300 -0.308 0.000 1.131 291 R CA 1.397 57.366 56.100 -0.217 0.000 0.982 291 R CB -0.127 30.083 30.300 -0.150 0.000 0.868 291 R HN 0.278 nan 8.270 nan 0.000 0.453 292 E N 0.529 120.438 120.200 -0.485 0.000 2.076 292 E HA -0.090 4.260 4.350 0.000 0.000 0.190 292 E C 1.648 177.835 176.600 -0.687 0.000 0.979 292 E CA 0.870 56.859 56.400 -0.685 0.000 0.807 292 E CB 0.112 29.123 29.700 -1.149 0.000 0.761 292 E HN 0.087 nan 8.360 nan 0.000 0.454 293 I N 0.696 120.829 120.570 -0.727 0.000 2.286 293 I HA -0.185 3.986 4.170 0.000 0.000 0.248 293 I C 2.181 178.138 176.117 -0.266 0.000 1.115 293 I CA 1.402 62.378 61.300 -0.540 0.000 1.392 293 I CB -0.868 36.839 38.000 -0.489 0.000 1.065 293 I HN 0.156 nan 8.210 nan 0.000 0.418 294 R N -0.028 120.331 120.500 -0.234 0.000 2.074 294 R HA 0.210 4.551 4.340 0.000 0.000 0.218 294 R C 1.394 177.623 176.300 -0.119 0.000 1.137 294 R CA 1.002 57.022 56.100 -0.134 0.000 0.998 294 R CB -0.081 30.155 30.300 -0.106 0.000 0.895 294 R HN 0.427 nan 8.270 nan 0.000 0.442 295 G N 0.189 108.904 108.800 -0.142 0.000 2.155 295 G HA2 -0.141 3.819 3.960 0.000 0.000 0.130 295 G HA3 -0.141 3.819 3.960 0.000 0.000 0.130 295 G C 0.319 175.166 174.900 -0.088 0.000 1.027 295 G CA -0.287 44.745 45.100 -0.113 0.000 0.705 295 G HN 0.157 nan 8.290 nan 0.000 0.496 296 Q N 0.010 119.755 119.800 -0.091 0.000 2.389 296 Q HA 0.478 4.819 4.340 0.000 0.000 0.204 296 Q C 1.528 177.488 176.000 -0.066 0.000 0.944 296 Q CA 1.506 57.269 55.803 -0.066 0.000 0.908 296 Q CB 0.589 29.293 28.738 -0.057 0.000 1.002 296 Q HN 1.055 nan 8.270 nan 0.000 0.493 297 G N -1.072 107.672 108.800 -0.093 0.000 2.554 297 G HA2 0.477 4.438 3.960 0.000 0.000 0.306 297 G HA3 0.477 4.438 3.960 0.000 0.000 0.306 297 G C -1.552 173.276 174.900 -0.120 0.000 1.320 297 G CA -0.904 44.147 45.100 -0.082 0.000 0.800 297 G HN -0.222 nan 8.290 nan 0.000 0.481 298 K N 0.051 120.398 120.400 -0.089 0.000 2.358 298 K HA 0.478 4.799 4.320 0.000 0.000 0.260 298 K C -0.018 176.539 176.600 -0.072 0.000 0.956 298 K CA -0.431 55.795 56.287 -0.102 0.000 0.834 298 K CB 1.546 34.017 32.500 -0.049 0.000 1.102 298 K HN 0.634 nan 8.250 nan 0.000 0.431 302 T N 2.054 116.614 114.554 0.009 0.000 2.874 302 T HA 0.519 4.869 4.350 0.000 0.000 0.281 302 T C -1.545 173.021 174.700 -0.224 0.000 0.994 302 T CA -1.628 60.471 62.100 -0.001 0.000 1.015 302 T CB 2.030 70.913 68.868 0.024 0.000 1.028 302 T HN 0.342 nan 8.240 nan 0.000 0.523 303 P HA -0.012 nan 4.420 nan 0.000 0.217 303 P C 1.230 178.227 177.300 -0.504 0.000 1.150 303 P CA 0.936 63.481 63.100 -0.925 0.000 0.832 303 P CB 0.053 31.020 31.700 -1.222 0.000 0.787 304 E N -0.225 119.827 120.200 -0.246 0.000 2.058 304 E HA -0.191 4.159 4.350 0.000 0.000 0.194 304 E C 1.774 178.290 176.600 -0.140 0.000 0.997 304 E CA 1.397 57.726 56.400 -0.119 0.000 0.801 304 E CB -0.965 28.724 29.700 -0.019 0.000 0.746 304 E HN 0.242 nan 8.360 nan 0.000 0.450 305 D N -0.248 120.079 120.400 -0.122 0.000 2.133 305 D HA -0.124 4.516 4.640 0.000 0.000 0.195 305 D C 1.936 178.105 176.300 -0.218 0.000 0.997 305 D CA 1.314 55.220 54.000 -0.156 0.000 0.840 305 D CB -0.362 40.381 40.800 -0.095 0.000 0.947 305 D HN 0.039 nan 8.370 nan 0.000 0.452 306 S N -0.142 115.457 115.700 -0.169 0.000 2.406 306 S HA -0.009 4.461 4.470 0.000 0.000 0.228 306 S C 2.159 176.727 174.600 -0.055 0.000 1.020 306 S CA 0.310 58.476 58.200 -0.058 0.000 0.965 306 S CB 0.035 63.140 63.200 -0.158 0.000 0.798 306 S HN 0.256 nan 8.310 nan 0.000 0.488 307 I N 0.814 121.328 120.570 -0.093 0.000 2.286 307 I HA -0.103 4.068 4.170 0.000 0.000 0.245 307 I C 2.223 178.279 176.117 -0.101 0.000 1.104 307 I CA 0.675 61.948 61.300 -0.044 0.000 1.397 307 I CB -0.210 37.781 38.000 -0.015 0.000 1.072 307 I HN 0.230 nan 8.210 nan 0.000 0.417 308 L N 0.573 121.686 121.223 -0.183 0.000 2.044 308 L HA -0.147 4.193 4.340 0.000 0.000 0.205 308 L C 2.690 179.351 176.870 -0.350 0.000 1.075 308 L CA 2.438 57.118 54.840 -0.267 0.000 0.747 308 L CB -0.982 40.853 42.059 -0.374 0.000 0.903 308 L HN 0.408 nan 8.230 nan 0.000 0.435 309 T N -4.776 109.540 114.554 -0.397 0.000 2.821 309 T HA -0.157 4.193 4.350 0.000 0.000 0.267 309 T C 1.798 176.352 174.700 -0.243 0.000 1.046 309 T CA 1.718 63.569 62.100 -0.415 0.000 1.139 309 T CB -1.127 67.450 68.868 -0.485 0.000 0.871 309 T HN 0.357 nan 8.240 nan 0.000 0.454 310 T N 1.598 116.068 114.554 -0.141 0.000 2.746 310 T HA -0.072 4.278 4.350 0.000 0.000 0.267 310 T C 1.827 176.452 174.700 -0.125 0.000 1.039 310 T CA 1.578 63.610 62.100 -0.113 0.000 1.142 310 T CB -0.382 68.439 68.868 -0.077 0.000 0.866 310 T HN 0.629 nan 8.240 nan 0.000 0.444 311 E N 0.411 120.551 120.200 -0.101 0.000 2.085 311 E HA -0.126 4.224 4.350 0.000 0.000 0.194 311 E C 2.143 178.733 176.600 -0.017 0.000 0.994 311 E CA 1.042 57.433 56.400 -0.015 0.000 0.801 311 E CB -0.207 29.497 29.700 0.007 0.000 0.743 311 E HN 0.500 nan 8.360 nan 0.000 0.453 312 I N 0.861 121.341 120.570 -0.150 0.000 2.226 312 I HA -0.264 3.906 4.170 0.000 0.000 0.245 312 I C 2.610 178.709 176.117 -0.030 0.000 1.100 312 I CA 1.018 62.226 61.300 -0.153 0.000 1.374 312 I CB -0.361 37.331 38.000 -0.512 0.000 1.057 312 I HN 0.162 nan 8.210 nan 0.000 0.413 313 A N 1.033 123.797 122.820 -0.094 0.000 1.908 313 A HA -0.166 4.154 4.320 0.000 0.000 0.218 313 A C 2.313 179.864 177.584 -0.056 0.000 1.181 313 A CA 1.470 53.469 52.037 -0.063 0.000 0.627 313 A CB -0.866 18.062 19.000 -0.119 0.000 0.818 313 A HN 0.387 nan 8.150 nan 0.000 0.445 314 L N -1.398 119.757 121.223 -0.112 0.000 2.093 314 L HA -0.180 4.160 4.340 0.000 0.000 0.208 314 L C 2.589 179.503 176.870 0.073 0.000 1.085 314 L CA 1.564 56.275 54.840 -0.215 0.000 0.755 314 L CB -0.461 41.181 42.059 -0.696 0.000 0.904 314 L HN 0.232 nan 8.230 nan 0.000 0.435 315 K N 0.548 121.085 120.400 0.227 0.000 2.032 315 K HA -0.132 4.188 4.320 0.000 0.000 0.209 315 K C 2.173 178.863 176.600 0.151 0.000 1.048 315 K CA 1.613 58.060 56.287 0.267 0.000 0.927 315 K CB -0.644 31.986 32.500 0.216 0.000 0.712 315 K HN 0.260 nan 8.250 nan 0.000 0.441 316 A N 0.580 123.472 122.820 0.119 0.000 1.908 316 A HA -0.214 4.106 4.320 0.000 0.000 0.218 316 A C 2.189 179.743 177.584 -0.050 0.000 1.181 316 A CA 1.870 53.928 52.037 0.036 0.000 0.627 316 A CB -0.482 18.566 19.000 0.081 0.000 0.818 316 A HN 0.278 nan 8.150 nan 0.000 0.445 317 R N -0.927 119.562 120.500 -0.018 0.000 2.075 317 R HA -0.104 4.237 4.340 0.000 0.000 0.232 317 R C 2.077 178.361 176.300 -0.027 0.000 1.126 317 R CA 1.515 57.594 56.100 -0.035 0.000 0.963 317 R CB -0.394 29.904 30.300 -0.003 0.000 0.858 317 R HN 0.453 nan 8.270 nan 0.000 0.435 318 L N 0.542 121.796 121.223 0.051 0.000 2.042 318 L HA -0.176 4.165 4.340 0.000 0.000 0.210 318 L C 2.297 179.168 176.870 0.002 0.000 1.076 318 L CA 2.181 57.070 54.840 0.081 0.000 0.749 318 L CB -0.809 41.360 42.059 0.183 0.000 0.893 318 L HN 0.133 nan 8.230 nan 0.000 0.432 319 S N -0.767 114.911 115.700 -0.036 0.000 2.353 319 S HA -0.226 4.244 4.470 0.000 0.000 0.222 319 S C 2.175 176.650 174.600 -0.209 0.000 1.035 319 S CA 1.493 59.633 58.200 -0.100 0.000 1.025 319 S CB -0.615 62.506 63.200 -0.133 0.000 0.902 319 S HN 0.679 nan 8.310 nan 0.000 0.440 320 A N 1.281 123.897 122.820 -0.340 0.000 1.940 320 A HA -0.134 4.187 4.320 0.000 0.000 0.219 320 A C 1.900 179.246 177.584 -0.396 0.000 1.176 320 A CA 2.018 53.710 52.037 -0.575 0.000 0.631 320 A CB -0.878 17.446 19.000 -1.126 0.000 0.814 320 A HN 0.604 nan 8.150 nan 0.000 0.446 321 D N -0.780 119.509 120.400 -0.185 0.000 2.149 321 D HA -0.082 4.558 4.640 0.000 0.000 0.201 321 D C 2.142 178.455 176.300 0.021 0.000 0.972 321 D CA 2.013 56.028 54.000 0.025 0.000 0.835 321 D CB -0.412 40.440 40.800 0.086 0.000 0.966 321 D HN 0.634 nan 8.370 nan 0.000 0.476 322 T N -3.591 110.961 114.554 -0.003 0.000 3.044 322 T HA 0.323 4.673 4.350 0.000 0.000 0.250 322 T C 1.671 176.381 174.700 0.018 0.000 1.081 322 T CA 0.684 62.794 62.100 0.017 0.000 1.040 322 T CB 0.566 69.448 68.868 0.024 0.000 0.962 322 T HN 0.174 nan 8.240 nan 0.000 0.506 323 G N 1.115 109.913 108.800 -0.003 0.000 2.155 323 G HA2 -0.206 3.755 3.960 0.000 0.000 0.257 323 G HA3 -0.206 3.755 3.960 0.000 0.000 0.257 323 G C -0.202 174.770 174.900 0.120 0.000 0.983 323 G CA 0.025 45.152 45.100 0.044 0.000 0.676 323 G HN 0.633 nan 8.290 nan 0.000 0.528 324 Q N -0.542 119.311 119.800 0.088 0.000 2.266 324 Q HA 0.671 5.012 4.340 0.000 0.000 0.261 324 Q C 0.843 176.938 176.000 0.158 0.000 0.985 324 Q CA -1.035 54.832 55.803 0.106 0.000 0.873 324 Q CB 1.259 30.028 28.738 0.053 0.000 1.306 324 Q HN 0.401 nan 8.270 nan 0.000 0.447 325 I N 1.011 121.676 120.570 0.158 0.000 2.683 325 I HA 0.049 4.219 4.170 0.000 0.000 0.286 325 I C -0.137 176.031 176.117 0.084 0.000 1.175 325 I CA 0.044 61.429 61.300 0.141 0.000 1.429 325 I CB 0.372 38.400 38.000 0.047 0.000 1.371 325 I HN 0.083 nan 8.210 nan 0.000 0.569 326 V N 7.585 127.551 119.914 0.086 0.000 2.495 326 V HA 0.379 4.500 4.120 0.000 0.000 0.298 326 V C 0.038 176.185 176.094 0.087 0.000 1.031 326 V CA -0.732 61.610 62.300 0.070 0.000 0.871 326 V CB 1.833 33.698 31.823 0.069 0.000 0.988 326 V HN 0.442 nan 8.190 nan 0.000 0.432 327 L N 4.871 126.132 121.223 0.064 0.000 2.326 327 L HA 0.434 4.774 4.340 0.000 0.000 0.278 327 L C 0.691 177.607 176.870 0.076 0.000 1.092 327 L CA 0.111 54.995 54.840 0.073 0.000 0.810 327 L CB 1.266 43.352 42.059 0.046 0.000 1.153 327 L HN 0.620 nan 8.230 nan 0.000 0.439 328 I N 0.130 120.767 120.570 0.112 0.000 2.962 328 I HA 0.048 4.218 4.170 0.000 0.000 0.246 328 I C 0.938 177.100 176.117 0.075 0.000 1.091 328 I CA -0.011 61.354 61.300 0.108 0.000 1.469 328 I CB 0.132 38.238 38.000 0.176 0.000 1.324 328 I HN 0.566 nan 8.210 nan 0.000 0.461 329 E N 1.432 121.687 120.200 0.092 0.000 2.459 329 E HA 0.295 4.645 4.350 0.000 0.000 0.264 329 E C 0.325 176.950 176.600 0.043 0.000 1.055 329 E CA 1.145 57.586 56.400 0.069 0.000 0.957 329 E CB 0.042 29.790 29.700 0.079 0.000 0.952 329 E HN 0.448 nan 8.360 nan 0.000 0.448 330 G N 0.000 108.820 108.800 0.033 0.000 5.446 330 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 330 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 330 G CA 0.000 45.112 45.100 0.020 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925