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 1n64_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGRGSGTD FTLTISSVQA EDQAVYYcKQ AYIPPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 1.491 122.082 120.570 0.035 0.000 2.496 2 I HA 0.203 4.368 4.170 -0.010 0.000 0.285 2 I C 0.215 176.354 176.117 0.038 0.000 1.080 2 I CA -0.246 61.083 61.300 0.048 0.000 1.404 2 I CB 0.911 38.950 38.000 0.065 0.000 1.403 2 I HN 0.122 nan 8.210 nan 0.000 0.539 3 V N 7.107 127.048 119.914 0.044 0.000 2.481 3 V HA 0.399 4.513 4.120 -0.010 0.000 0.286 3 V C 0.193 176.315 176.094 0.047 0.000 1.042 3 V CA -0.640 61.687 62.300 0.046 0.000 0.928 3 V CB 1.352 33.203 31.823 0.048 0.000 0.986 3 V HN 0.507 nan 8.190 nan 0.000 0.462 4 M N 3.544 123.172 119.600 0.047 0.000 2.167 4 M HA 0.426 4.900 4.480 -0.010 0.000 0.333 4 M C -0.308 176.031 176.300 0.065 0.000 1.030 4 M CA -0.178 55.147 55.300 0.041 0.000 0.963 4 M CB 1.182 33.788 32.600 0.010 0.000 1.589 4 M HN 0.514 nan 8.290 nan 0.000 0.431 5 S N 3.405 119.149 115.700 0.074 0.000 2.438 5 S HA 0.487 4.951 4.470 -0.010 0.000 0.316 5 S C -0.193 174.468 174.600 0.101 0.000 1.084 5 S CA -0.652 57.598 58.200 0.083 0.000 1.107 5 S CB 1.280 64.526 63.200 0.078 0.000 0.981 5 S HN 0.549 nan 8.310 nan 0.000 0.466 6 Q N 1.613 121.477 119.800 0.107 0.000 2.235 6 Q HA 0.709 5.043 4.340 -0.010 0.000 0.256 6 Q C -0.632 175.439 176.000 0.119 0.000 0.951 6 Q CA -0.508 55.376 55.803 0.135 0.000 0.890 6 Q CB 1.888 30.714 28.738 0.146 0.000 1.279 6 Q HN 0.603 nan 8.270 nan 0.000 0.444 7 S N 1.889 117.668 115.700 0.132 0.000 2.535 7 S HA 0.578 5.042 4.470 -0.010 0.000 0.272 7 S C -2.861 171.796 174.600 0.096 0.000 1.149 7 S CA -1.141 57.118 58.200 0.098 0.000 0.888 7 S CB 1.661 64.910 63.200 0.082 0.000 1.110 7 S HN 0.391 nan 8.310 nan 0.000 0.463 8 P HA 0.305 nan 4.420 nan 0.000 0.285 8 P C 0.716 178.052 177.300 0.060 0.000 1.269 8 P CA -0.546 62.589 63.100 0.058 0.000 0.844 8 P CB 1.310 33.035 31.700 0.043 0.000 1.094 9 S N 0.409 116.140 115.700 0.052 0.000 2.462 9 S HA -0.060 4.404 4.470 -0.010 0.000 0.243 9 S C 0.775 175.401 174.600 0.043 0.000 1.003 9 S CA 0.728 58.956 58.200 0.046 0.000 0.970 9 S CB -1.009 62.214 63.200 0.039 0.000 0.762 9 S HN 0.720 nan 8.310 nan 0.000 0.510 10 S N -0.586 115.141 115.700 0.045 0.000 2.535 10 S HA 0.726 5.190 4.470 -0.010 0.000 0.272 10 S C -1.321 173.307 174.600 0.047 0.000 1.149 10 S CA -1.025 57.204 58.200 0.049 0.000 0.888 10 S CB 1.479 64.704 63.200 0.042 0.000 1.110 10 S HN 0.288 nan 8.310 nan 0.000 0.463 11 L N 1.582 122.838 121.223 0.054 0.000 2.431 11 L HA 0.854 5.188 4.340 -0.010 0.000 0.266 11 L C -0.885 176.020 176.870 0.058 0.000 0.978 11 L CA -0.668 54.198 54.840 0.043 0.000 0.822 11 L CB 2.112 44.185 42.059 0.024 0.000 1.310 11 L HN 1.103 nan 8.230 nan 0.000 0.409 12 A N 4.176 127.029 122.820 0.056 0.000 2.310 12 A HA 0.716 5.030 4.320 -0.010 0.000 0.304 12 A C -1.294 176.325 177.584 0.058 0.000 1.231 12 A CA -0.456 51.627 52.037 0.078 0.000 0.799 12 A CB 1.570 20.629 19.000 0.098 0.000 1.162 12 A HN 0.489 nan 8.150 nan 0.000 0.486 13 V N 2.259 122.202 119.914 0.050 0.000 3.074 13 V HA 0.822 4.937 4.120 -0.010 0.000 0.314 13 V C -0.165 175.940 176.094 0.018 0.000 1.117 13 V CA -0.406 61.907 62.300 0.022 0.000 1.014 13 V CB 2.522 34.341 31.823 -0.007 0.000 1.057 13 V HN 0.867 nan 8.190 nan 0.000 0.438 14 S N 2.894 118.593 115.700 -0.003 0.000 2.608 14 S HA 0.789 5.253 4.470 -0.010 0.000 0.291 14 S C 0.164 174.744 174.600 -0.034 0.000 1.146 14 S CA 0.003 58.189 58.200 -0.023 0.000 1.043 14 S CB 1.503 64.687 63.200 -0.028 0.000 1.037 14 S HN 1.514 nan 8.310 nan 0.000 0.520 15 A N 1.114 123.909 122.820 -0.043 0.000 2.613 15 A HA 0.427 4.741 4.320 -0.010 0.000 0.230 15 A C 1.607 179.163 177.584 -0.046 0.000 1.051 15 A CA 0.646 52.656 52.037 -0.045 0.000 0.754 15 A CB -1.131 17.841 19.000 -0.047 0.000 0.979 15 A HN 1.923 nan 8.150 nan 0.000 0.510 16 G N 0.926 109.694 108.800 -0.053 0.000 2.320 16 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.242 16 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.242 16 G C 0.236 175.100 174.900 -0.059 0.000 1.033 16 G CA 0.632 45.699 45.100 -0.055 0.000 0.620 16 G HN 0.957 nan 8.290 nan 0.000 0.517 17 E N 0.706 120.873 120.200 -0.055 0.000 2.391 17 E HA 0.424 4.769 4.350 -0.010 0.000 0.255 17 E C 0.202 176.757 176.600 -0.075 0.000 1.187 17 E CA -0.256 56.111 56.400 -0.055 0.000 0.941 17 E CB 0.676 30.351 29.700 -0.042 0.000 1.010 17 E HN 0.224 nan 8.360 nan 0.000 0.458 18 K N 1.604 121.960 120.400 -0.074 0.000 2.182 18 K HA 0.371 4.685 4.320 -0.010 0.000 0.262 18 K C -1.480 175.067 176.600 -0.089 0.000 0.957 18 K CA -0.477 55.754 56.287 -0.093 0.000 0.842 18 K CB 1.691 34.141 32.500 -0.084 0.000 1.099 18 K HN 0.317 nan 8.250 nan 0.000 0.438 19 V N 2.401 122.246 119.914 -0.115 0.000 2.876 19 V HA 0.614 4.728 4.120 -0.010 0.000 0.312 19 V C -1.347 174.665 176.094 -0.136 0.000 1.085 19 V CA -0.310 61.925 62.300 -0.109 0.000 0.945 19 V CB 2.235 33.992 31.823 -0.111 0.000 1.017 19 V HN 0.967 nan 8.190 nan 0.000 0.428 20 T N 7.174 121.662 114.554 -0.110 0.000 2.916 20 T HA 0.688 5.033 4.350 -0.010 0.000 0.298 20 T C -0.904 173.744 174.700 -0.086 0.000 1.031 20 T CA -0.615 61.414 62.100 -0.119 0.000 0.993 20 T CB 1.162 69.981 68.868 -0.083 0.000 1.045 20 T HN 0.981 nan 8.240 nan 0.000 0.454 21 M N 2.787 122.324 119.600 -0.105 0.000 2.457 21 M HA 0.749 5.223 4.480 -0.010 0.000 0.300 21 M C -0.338 176.026 176.300 0.108 0.000 1.141 21 M CA -0.905 54.392 55.300 -0.006 0.000 0.901 21 M CB 2.222 34.815 32.600 -0.011 0.000 1.687 21 M HN 0.545 nan 8.290 nan 0.000 0.449 22 S N 1.525 117.337 115.700 0.187 0.000 2.690 22 S HA 0.833 5.297 4.470 -0.010 0.000 0.291 22 S C -0.652 174.166 174.600 0.364 0.000 1.138 22 S CA -0.643 57.721 58.200 0.273 0.000 1.013 22 S CB 1.952 65.253 63.200 0.169 0.000 1.053 22 S HN 1.123 nan 8.310 nan 0.000 0.539 23 c N 1.648 120.469 118.600 0.369 0.000 2.752 23 c HA 0.777 5.342 4.570 -0.010 0.000 0.360 23 c C -1.676 172.575 174.090 0.267 0.000 1.081 23 c CA -0.462 56.016 56.329 0.248 0.000 1.272 23 c CB 0.177 42.727 42.510 0.067 0.000 1.754 23 c HN 1.055 nan 8.230 nan 0.000 0.483 24 K N 3.258 123.772 120.400 0.189 0.000 2.378 24 K HA 0.694 5.008 4.320 -0.010 0.000 0.252 24 K C -0.279 176.412 176.600 0.152 0.000 0.931 24 K CA -0.068 56.339 56.287 0.199 0.000 0.794 24 K CB 2.159 34.737 32.500 0.129 0.000 1.181 24 K HN 0.849 nan 8.250 nan 0.000 0.425 25 S N 0.024 115.837 115.700 0.188 0.000 2.578 25 S HA 0.163 4.627 4.470 -0.010 0.000 0.283 25 S C 0.948 175.608 174.600 0.100 0.000 1.195 25 S CA -0.415 57.861 58.200 0.126 0.000 1.050 25 S CB 1.565 64.849 63.200 0.140 0.000 1.012 25 S HN 0.598 nan 8.310 nan 0.000 0.511 26 S N 1.741 117.487 115.700 0.077 0.000 2.469 26 S HA -0.112 4.352 4.470 -0.010 0.000 0.238 26 S C 1.357 175.996 174.600 0.067 0.000 0.998 26 S CA 0.434 58.672 58.200 0.065 0.000 0.957 26 S CB -0.724 62.510 63.200 0.056 0.000 0.764 26 S HN 0.814 nan 8.310 nan 0.000 0.514 27 R N -0.366 120.170 120.500 0.060 0.000 2.991 27 R HA -0.194 4.140 4.340 -0.010 0.000 0.236 27 R C 1.719 178.038 176.300 0.033 0.000 0.788 27 R CA 2.547 58.673 56.100 0.044 0.000 1.764 27 R CB -2.914 27.418 30.300 0.053 0.000 1.289 27 R HN 0.785 nan 8.270 nan 0.000 0.583 28 T N -2.217 112.370 114.554 0.055 0.000 3.051 28 T HA 0.220 4.564 4.350 -0.010 0.000 0.255 28 T C 0.706 175.362 174.700 -0.074 0.000 1.085 28 T CA 0.709 62.818 62.100 0.015 0.000 1.109 28 T CB 0.116 69.045 68.868 0.103 0.000 0.921 28 T HN 0.428 nan 8.240 nan 0.000 0.488 29 R N 0.850 121.325 120.500 -0.041 0.000 3.423 29 R HA -0.103 4.232 4.340 -0.010 0.000 0.271 29 R C -0.938 175.253 176.300 -0.180 0.000 1.093 29 R CA 0.595 56.644 56.100 -0.086 0.000 0.730 29 R CB -1.763 28.485 30.300 -0.086 0.000 1.190 29 R HN 0.532 nan 8.270 nan 0.000 0.437 30 K N 0.174 120.442 120.400 -0.219 0.000 2.426 30 K HA 0.365 4.679 4.320 -0.010 0.000 0.251 30 K C -0.804 175.582 176.600 -0.357 0.000 0.941 30 K CA -1.078 54.954 56.287 -0.426 0.000 0.808 30 K CB 1.759 33.734 32.500 -0.875 0.000 1.265 30 K HN 0.010 nan 8.250 nan 0.000 0.432 31 N N 1.250 119.793 118.700 -0.262 0.000 2.425 31 N HA 0.208 4.942 4.740 -0.010 0.000 0.268 31 N C -1.356 174.048 175.510 -0.175 0.000 0.991 31 N CA -0.479 52.519 53.050 -0.088 0.000 0.931 31 N CB 0.562 39.162 38.487 0.189 0.000 1.130 31 N HN 0.379 nan 8.380 nan 0.000 0.493 32 Y N 2.478 122.843 120.300 0.108 0.000 2.667 32 Y HA 0.235 4.779 4.550 -0.010 0.000 0.340 32 Y C -0.169 175.717 175.900 -0.023 0.000 1.303 32 Y CA -0.428 57.762 58.100 0.149 0.000 1.769 32 Y CB 0.077 38.667 38.460 0.217 0.000 1.804 32 Y HN 0.314 nan 8.280 nan 0.000 0.451 33 L N 1.967 123.143 121.223 -0.079 0.000 2.362 33 L HA 0.922 5.256 4.340 -0.010 0.000 0.275 33 L C -0.911 175.844 176.870 -0.193 0.000 0.998 33 L CA -0.619 54.031 54.840 -0.318 0.000 0.820 33 L CB 1.472 43.028 42.059 -0.838 0.000 1.270 33 L HN 0.338 nan 8.230 nan 0.000 0.415 34 A N 4.170 126.852 122.820 -0.230 0.000 2.423 34 A HA 0.793 5.107 4.320 -0.010 0.000 0.304 34 A C -2.141 175.242 177.584 -0.336 0.000 1.104 34 A CA -0.526 51.396 52.037 -0.192 0.000 0.757 34 A CB 1.114 20.014 19.000 -0.166 0.000 1.313 34 A HN 0.760 nan 8.150 nan 0.000 0.423 35 W N 0.354 121.494 121.300 -0.265 0.000 2.600 35 W HA 0.653 5.306 4.660 -0.011 0.000 0.325 35 W C -1.271 175.083 176.519 -0.274 0.000 1.034 35 W CA 0.095 57.377 57.345 -0.106 0.000 1.226 35 W CB 1.571 31.037 29.460 0.011 0.000 1.379 35 W HN 0.611 nan 8.180 nan 0.000 0.466 36 Y N 1.277 121.831 120.300 0.423 0.000 2.485 36 Y HA 0.399 4.943 4.550 -0.009 0.000 0.345 36 Y C 0.003 176.034 175.900 0.219 0.000 0.998 36 Y CA -1.346 56.918 58.100 0.273 0.000 1.059 36 Y CB 1.998 40.596 38.460 0.229 0.000 1.234 36 Y HN 0.264 nan 8.280 nan 0.000 0.461 37 Q N 2.718 122.624 119.800 0.177 0.000 2.322 37 Q HA 0.334 4.668 4.340 -0.010 0.000 0.265 37 Q C -1.470 174.498 176.000 -0.053 0.000 0.985 37 Q CA -0.851 54.858 55.803 -0.155 0.000 0.849 37 Q CB 1.673 30.250 28.738 -0.268 0.000 1.274 37 Q HN 0.813 nan 8.270 nan 0.000 0.449 38 Q N 4.094 123.852 119.800 -0.070 0.000 2.320 38 Q HA 0.353 4.688 4.340 -0.010 0.000 0.268 38 Q C -1.410 174.572 176.000 -0.030 0.000 1.023 38 Q CA -0.520 55.287 55.803 0.007 0.000 0.744 38 Q CB 1.268 30.077 28.738 0.119 0.000 1.246 38 Q HN 0.458 nan 8.270 nan 0.000 0.462 39 K N 3.787 124.171 120.400 -0.028 0.000 2.087 39 K HA 0.459 4.773 4.320 -0.010 0.000 0.255 39 K C -2.465 174.140 176.600 0.007 0.000 0.988 39 K CA -2.002 54.278 56.287 -0.013 0.000 0.915 39 K CB 0.783 33.278 32.500 -0.009 0.000 1.043 39 K HN 0.449 nan 8.250 nan 0.000 0.457 40 P HA -0.110 nan 4.420 nan 0.000 0.261 40 P C 0.482 177.791 177.300 0.015 0.000 1.173 40 P CA 1.109 64.224 63.100 0.025 0.000 0.760 40 P CB 0.291 32.011 31.700 0.033 0.000 0.783 41 G N 1.309 110.117 108.800 0.013 0.000 2.196 41 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.268 41 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.268 41 G C 0.185 175.083 174.900 -0.004 0.000 0.975 41 G CA 0.016 45.118 45.100 0.005 0.000 0.648 41 G HN 0.586 nan 8.290 nan 0.000 0.538 42 Q N -0.306 119.491 119.800 -0.006 0.000 2.385 42 Q HA 0.655 4.989 4.340 -0.010 0.000 0.262 42 Q C 0.268 176.253 176.000 -0.024 0.000 1.050 42 Q CA -0.087 55.709 55.803 -0.013 0.000 0.903 42 Q CB 1.755 30.487 28.738 -0.009 0.000 1.325 42 Q HN 0.580 nan 8.270 nan 0.000 0.485 43 S N -0.214 115.469 115.700 -0.029 0.000 2.608 43 S HA 0.601 5.065 4.470 -0.010 0.000 0.291 43 S C -2.582 171.997 174.600 -0.035 0.000 1.146 43 S CA -1.465 56.706 58.200 -0.049 0.000 1.043 43 S CB 1.151 64.322 63.200 -0.049 0.000 1.037 43 S HN 0.229 nan 8.310 nan 0.000 0.520 44 P HA 0.252 nan 4.420 nan 0.000 0.268 44 P C -0.912 176.431 177.300 0.072 0.000 1.208 44 P CA -0.218 62.881 63.100 -0.001 0.000 0.777 44 P CB 0.285 31.924 31.700 -0.101 0.000 0.875 45 K N 0.857 121.350 120.400 0.155 0.000 2.482 45 K HA 0.423 4.737 4.320 -0.010 0.000 0.251 45 K C -1.063 175.677 176.600 0.234 0.000 0.936 45 K CA -1.104 55.280 56.287 0.162 0.000 0.791 45 K CB 2.468 34.999 32.500 0.052 0.000 1.213 45 K HN 0.126 nan 8.250 nan 0.000 0.428 46 V N 4.582 124.630 119.914 0.222 0.000 2.843 46 V HA 0.071 4.185 4.120 -0.010 0.000 0.305 46 V C 0.507 176.560 176.094 -0.069 0.000 1.065 46 V CA 0.505 62.774 62.300 -0.051 0.000 1.116 46 V CB 0.372 32.135 31.823 -0.100 0.000 0.968 46 V HN 0.747 nan 8.190 nan 0.000 0.487 47 L N 5.670 126.831 121.223 -0.104 0.000 2.730 47 L HA 0.491 4.826 4.340 -0.010 0.000 0.236 47 L C 0.028 176.884 176.870 -0.022 0.000 1.061 47 L CA 0.227 55.003 54.840 -0.106 0.000 0.898 47 L CB 0.514 42.468 42.059 -0.174 0.000 1.270 47 L HN 0.450 nan 8.230 nan 0.000 0.500 48 I N -0.905 119.682 120.570 0.027 0.000 2.841 48 I HA 0.286 4.450 4.170 -0.010 0.000 0.298 48 I C -1.418 174.758 176.117 0.099 0.000 1.304 48 I CA -0.828 60.511 61.300 0.065 0.000 1.019 48 I CB 2.613 40.702 38.000 0.148 0.000 1.282 48 I HN -0.078 nan 8.210 nan 0.000 0.432 49 Y N 1.420 121.706 120.300 -0.023 0.000 2.677 49 Y HA 0.588 5.132 4.550 -0.010 0.000 0.334 49 Y C -0.671 175.289 175.900 0.101 0.000 1.154 49 Y CA -1.514 56.548 58.100 -0.064 0.000 1.070 49 Y CB 0.568 38.894 38.460 -0.224 0.000 1.294 49 Y HN 0.600 nan 8.280 nan 0.000 0.475 50 W N 0.966 122.306 121.300 0.067 0.000 4.233 50 W HA -0.295 4.360 4.660 -0.009 0.000 0.328 50 W C 1.242 177.691 176.519 -0.117 0.000 1.212 50 W CA 2.842 60.115 57.345 -0.120 0.000 0.752 50 W CB -1.843 27.529 29.460 -0.145 0.000 2.277 50 W HN 1.708 nan 8.180 nan 0.000 1.465 51 A N -2.214 120.691 122.820 0.142 0.000 3.261 51 A HA -0.361 3.953 4.320 -0.010 0.000 0.240 51 A C 1.420 179.133 177.584 0.216 0.000 0.644 51 A CA 3.413 55.552 52.037 0.170 0.000 1.228 51 A CB -1.959 17.190 19.000 0.248 0.000 1.281 51 A HN 1.547 nan 8.150 nan 0.000 0.685 52 S N -2.104 113.668 115.700 0.120 0.000 3.073 52 S HA 0.511 4.975 4.470 -0.010 0.000 0.252 52 S C -0.076 174.515 174.600 -0.016 0.000 0.953 52 S CA 0.715 58.957 58.200 0.069 0.000 1.105 52 S CB 0.186 63.428 63.200 0.069 0.000 1.070 52 S HN 0.910 nan 8.310 nan 0.000 0.574 53 T N 2.887 117.364 114.554 -0.129 0.000 2.772 53 T HA 0.414 4.758 4.350 -0.010 0.000 0.288 53 T C -0.218 174.268 174.700 -0.357 0.000 0.994 53 T CA -0.464 61.465 62.100 -0.285 0.000 0.951 53 T CB 1.193 69.749 68.868 -0.521 0.000 0.933 53 T HN 0.338 nan 8.240 nan 0.000 0.447 54 R N 2.262 122.671 120.500 -0.151 0.000 2.590 54 R HA 0.127 4.461 4.340 -0.010 0.000 0.274 54 R C 0.323 176.607 176.300 -0.026 0.000 1.061 54 R CA -0.376 55.690 56.100 -0.058 0.000 1.081 54 R CB 0.508 30.812 30.300 0.007 0.000 0.984 54 R HN 0.539 nan 8.270 nan 0.000 0.448 55 E N 1.886 122.120 120.200 0.057 0.000 2.366 55 E HA -0.003 4.341 4.350 -0.010 0.000 0.266 55 E C -0.862 175.792 176.600 0.090 0.000 1.051 55 E CA 0.033 56.525 56.400 0.154 0.000 0.884 55 E CB 1.136 30.905 29.700 0.115 0.000 1.006 55 E HN 0.461 nan 8.360 nan 0.000 0.417 56 S N 2.898 118.654 115.700 0.094 0.000 2.563 56 S HA 0.311 4.776 4.470 -0.010 0.000 0.294 56 S C 1.035 175.660 174.600 0.042 0.000 1.279 56 S CA 1.075 59.310 58.200 0.058 0.000 1.069 56 S CB -0.604 62.623 63.200 0.044 0.000 0.828 56 S HN 1.104 nan 8.310 nan 0.000 0.497 57 G N 2.876 111.701 108.800 0.042 0.000 2.159 57 G HA2 -0.219 3.736 3.960 -0.010 0.000 0.256 57 G HA3 -0.219 3.736 3.960 -0.010 0.000 0.256 57 G C 0.071 174.999 174.900 0.047 0.000 0.977 57 G CA 0.145 45.269 45.100 0.039 0.000 0.652 57 G HN 0.979 nan 8.290 nan 0.000 0.531 58 V N 1.614 121.560 119.914 0.053 0.000 2.509 58 V HA 0.459 4.573 4.120 -0.010 0.000 0.284 58 V C -1.394 174.791 176.094 0.151 0.000 1.047 58 V CA -1.590 60.750 62.300 0.067 0.000 0.952 58 V CB 1.477 33.307 31.823 0.012 0.000 0.988 58 V HN 0.101 nan 8.190 nan 0.000 0.469 59 P HA -0.010 nan 4.420 nan 0.000 0.263 59 P C 0.301 177.745 177.300 0.239 0.000 1.175 59 P CA 0.247 63.513 63.100 0.276 0.000 0.761 59 P CB 0.367 32.309 31.700 0.403 0.000 0.794 60 D N 2.647 123.106 120.400 0.098 0.000 2.392 60 D HA -0.098 4.536 4.640 -0.010 0.000 0.228 60 D C 1.348 177.642 176.300 -0.010 0.000 1.003 60 D CA 0.761 54.791 54.000 0.050 0.000 0.917 60 D CB 0.146 40.958 40.800 0.020 0.000 0.890 60 D HN 0.415 nan 8.370 nan 0.000 0.532 61 R N -0.479 119.966 120.500 -0.091 0.000 2.310 61 R HA 0.112 4.446 4.340 -0.010 0.000 0.202 61 R C 0.023 176.116 176.300 -0.344 0.000 0.933 61 R CA 0.006 55.965 56.100 -0.235 0.000 1.054 61 R CB -0.899 29.213 30.300 -0.314 0.000 0.985 61 R HN -0.096 nan 8.270 nan 0.000 0.489 62 F N 1.708 121.620 119.950 -0.063 0.000 2.391 62 F HA 0.432 4.953 4.527 -0.010 0.000 0.359 62 F C 0.216 175.951 175.800 -0.108 0.000 1.122 62 F CA -0.454 57.489 58.000 -0.096 0.000 1.120 62 F CB 1.587 40.557 39.000 -0.050 0.000 1.142 62 F HN 0.004 nan 8.300 nan 0.000 0.483 63 T N 0.183 114.737 114.554 -0.001 0.000 2.921 63 T HA 0.765 5.109 4.350 -0.010 0.000 0.297 63 T C -0.313 174.322 174.700 -0.108 0.000 1.013 63 T CA -0.985 61.092 62.100 -0.039 0.000 0.990 63 T CB 1.605 70.445 68.868 -0.046 0.000 1.023 63 T HN 0.752 nan 8.240 nan 0.000 0.447 64 G N 1.852 110.617 108.800 -0.059 0.000 2.388 64 G HA2 0.718 4.672 3.960 -0.010 0.000 0.330 64 G HA3 0.718 4.672 3.960 -0.010 0.000 0.330 64 G C -0.818 174.128 174.900 0.077 0.000 1.142 64 G CA -0.946 44.143 45.100 -0.018 0.000 0.908 64 G HN 0.792 nan 8.290 nan 0.000 0.473 65 R N -0.376 120.207 120.500 0.138 0.000 2.869 65 R HA 0.828 5.162 4.340 -0.010 0.000 0.263 65 R C -0.052 176.365 176.300 0.195 0.000 1.066 65 R CA 0.314 56.486 56.100 0.121 0.000 0.960 65 R CB 2.349 32.674 30.300 0.042 0.000 1.221 65 R HN 1.449 nan 8.270 nan 0.000 0.474 66 G N -0.103 108.732 108.800 0.059 0.000 2.539 66 G HA2 0.191 4.145 3.960 -0.010 0.000 0.686 66 G HA3 0.191 4.145 3.960 -0.010 0.000 0.686 66 G C -1.317 173.460 174.900 -0.204 0.000 1.258 66 G CA -0.291 44.722 45.100 -0.146 0.000 0.846 66 G HN 0.540 nan 8.290 nan 0.000 0.647 67 S N 0.021 115.426 115.700 -0.491 0.000 2.562 67 S HA 0.868 5.332 4.470 -0.010 0.000 0.274 67 S C 0.783 175.144 174.600 -0.399 0.000 1.160 67 S CA 1.416 59.446 58.200 -0.284 0.000 0.933 67 S CB 0.947 64.075 63.200 -0.119 0.000 1.100 67 S HN 2.979 nan 8.310 nan 0.000 0.468 68 G N 3.195 111.872 108.800 -0.206 0.000 3.138 68 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.247 68 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.247 68 G C 0.791 175.664 174.900 -0.045 0.000 1.642 68 G CA 0.994 46.017 45.100 -0.128 0.000 1.087 68 G HN 1.864 nan 8.290 nan 0.000 0.558 69 T N -1.902 112.558 114.554 -0.157 0.000 3.004 69 T HA 0.465 4.809 4.350 -0.010 0.000 0.266 69 T C -0.108 174.578 174.700 -0.025 0.000 0.986 69 T CA 1.179 63.313 62.100 0.057 0.000 0.902 69 T CB 0.748 69.647 68.868 0.052 0.000 1.118 69 T HN 0.364 nan 8.240 nan 0.000 0.522 70 D N 1.090 121.249 120.400 -0.401 0.000 2.381 70 D HA 0.639 5.273 4.640 -0.010 0.000 0.235 70 D C -1.185 174.809 176.300 -0.509 0.000 1.068 70 D CA -0.275 53.574 54.000 -0.252 0.000 0.832 70 D CB 0.900 41.604 40.800 -0.159 0.000 1.101 70 D HN 0.293 nan 8.370 nan 0.000 0.515 71 F N 0.206 120.224 119.950 0.115 0.000 2.603 71 F HA 0.647 5.169 4.527 -0.009 0.000 0.317 71 F C 0.553 176.526 175.800 0.289 0.000 1.066 71 F CA -0.900 57.216 58.000 0.193 0.000 0.941 71 F CB 2.255 41.389 39.000 0.223 0.000 1.291 71 F HN 0.079 nan 8.300 nan 0.000 0.472 72 T N -0.084 114.756 114.554 0.476 0.000 2.900 72 T HA 0.719 5.064 4.350 -0.010 0.000 0.303 72 T C -1.926 172.776 174.700 0.003 0.000 1.142 72 T CA -0.779 61.487 62.100 0.277 0.000 1.007 72 T CB 1.902 70.826 68.868 0.093 0.000 1.156 72 T HN 0.606 nan 8.240 nan 0.000 0.490 73 L N 1.550 122.498 121.223 -0.458 0.000 2.356 73 L HA 0.777 5.111 4.340 -0.010 0.000 0.277 73 L C -0.670 175.920 176.870 -0.466 0.000 0.996 73 L CA 0.011 54.332 54.840 -0.866 0.000 0.822 73 L CB 1.961 42.897 42.059 -1.872 0.000 1.256 73 L HN 0.986 nan 8.230 nan 0.000 0.413 74 T N 6.184 120.549 114.554 -0.315 0.000 2.829 74 T HA 0.626 4.970 4.350 -0.010 0.000 0.280 74 T C -0.538 174.021 174.700 -0.234 0.000 0.999 74 T CA -0.295 61.667 62.100 -0.230 0.000 0.983 74 T CB 1.220 69.996 68.868 -0.153 0.000 0.968 74 T HN 0.356 nan 8.240 nan 0.000 0.446 75 I N 3.567 123.976 120.570 -0.267 0.000 2.390 75 I HA 0.236 4.400 4.170 -0.010 0.000 0.283 75 I C 1.615 177.574 176.117 -0.265 0.000 1.016 75 I CA -0.614 60.471 61.300 -0.357 0.000 1.151 75 I CB 0.741 38.513 38.000 -0.380 0.000 1.293 75 I HN 0.774 nan 8.210 nan 0.000 0.458 76 S N 4.453 120.005 115.700 -0.248 0.000 2.345 76 S HA -0.057 4.407 4.470 -0.010 0.000 0.220 76 S C 0.848 175.355 174.600 -0.155 0.000 1.031 76 S CA 0.650 58.748 58.200 -0.171 0.000 0.996 76 S CB -0.228 62.886 63.200 -0.142 0.000 0.882 76 S HN 0.697 nan 8.310 nan 0.000 0.445 77 S N 2.263 117.855 115.700 -0.181 0.000 2.653 77 S HA 0.613 5.077 4.470 -0.010 0.000 0.272 77 S C -0.394 174.110 174.600 -0.161 0.000 1.221 77 S CA -0.737 57.379 58.200 -0.140 0.000 1.149 77 S CB 0.887 64.020 63.200 -0.110 0.000 1.029 77 S HN 0.827 nan 8.310 nan 0.000 0.481 78 V N 1.340 121.172 119.914 -0.137 0.000 2.585 78 V HA 0.466 4.580 4.120 -0.010 0.000 0.296 78 V C -0.244 175.808 176.094 -0.070 0.000 1.035 78 V CA -0.090 62.142 62.300 -0.115 0.000 1.084 78 V CB 0.377 32.152 31.823 -0.080 0.000 0.953 78 V HN 0.811 nan 8.190 nan 0.000 0.483 79 Q N 3.545 123.317 119.800 -0.046 0.000 2.252 79 Q HA 0.678 5.012 4.340 -0.010 0.000 0.256 79 Q C 1.199 177.203 176.000 0.006 0.000 1.020 79 Q CA -0.202 55.589 55.803 -0.020 0.000 0.913 79 Q CB 1.766 30.500 28.738 -0.008 0.000 1.286 79 Q HN 0.867 nan 8.270 nan 0.000 0.480 80 A N 0.989 123.809 122.820 -0.001 0.000 1.902 80 A HA -0.161 4.154 4.320 -0.010 0.000 0.217 80 A C 1.279 178.878 177.584 0.024 0.000 1.181 80 A CA 1.740 53.776 52.037 -0.002 0.000 0.623 80 A CB -0.339 18.648 19.000 -0.022 0.000 0.818 80 A HN 0.706 nan 8.150 nan 0.000 0.443 81 E N 0.114 120.336 120.200 0.037 0.000 2.438 81 E HA -0.075 4.269 4.350 -0.010 0.000 0.192 81 E C -0.491 176.177 176.600 0.114 0.000 1.110 81 E CA 0.624 57.060 56.400 0.060 0.000 0.893 81 E CB -0.307 29.426 29.700 0.055 0.000 0.990 81 E HN 0.470 nan 8.360 nan 0.000 0.490 82 D N 0.503 120.988 120.400 0.141 0.000 2.398 82 D HA -0.027 4.608 4.640 -0.010 0.000 0.210 82 D C 0.291 176.744 176.300 0.255 0.000 1.094 82 D CA 0.001 54.156 54.000 0.259 0.000 0.839 82 D CB 0.139 41.085 40.800 0.243 0.000 0.963 82 D HN 0.101 nan 8.370 nan 0.000 0.506 83 Q N 1.386 121.275 119.800 0.148 0.000 2.255 83 Q HA 0.360 4.694 4.340 -0.010 0.000 0.280 83 Q C -0.475 175.589 176.000 0.105 0.000 1.068 83 Q CA 0.281 56.162 55.803 0.130 0.000 0.911 83 Q CB 0.557 29.337 28.738 0.069 0.000 1.157 83 Q HN 0.195 nan 8.270 nan 0.000 0.380 84 A N 3.006 125.898 122.820 0.120 0.000 2.402 84 A HA 0.398 4.712 4.320 -0.010 0.000 0.295 84 A C -1.697 175.892 177.584 0.009 0.000 1.001 84 A CA -0.509 51.529 52.037 0.001 0.000 0.592 84 A CB 0.505 19.410 19.000 -0.158 0.000 1.404 84 A HN 0.364 nan 8.150 nan 0.000 0.493 85 V N 0.792 120.653 119.914 -0.088 0.000 2.427 85 V HA 0.562 4.676 4.120 -0.010 0.000 0.286 85 V C -1.198 174.759 176.094 -0.230 0.000 1.034 85 V CA -0.202 62.036 62.300 -0.103 0.000 0.893 85 V CB 1.040 32.760 31.823 -0.172 0.000 0.982 85 V HN 0.667 nan 8.190 nan 0.000 0.452 86 Y N 4.044 124.307 120.300 -0.062 0.000 2.360 86 Y HA 0.654 5.199 4.550 -0.008 0.000 0.337 86 Y C -0.415 175.535 175.900 0.084 0.000 1.039 86 Y CA -0.642 57.541 58.100 0.138 0.000 1.109 86 Y CB 1.403 40.000 38.460 0.228 0.000 1.201 86 Y HN 0.521 nan 8.280 nan 0.000 0.458 87 Y N 1.358 121.943 120.300 0.475 0.000 2.485 87 Y HA 0.592 5.135 4.550 -0.010 0.000 0.345 87 Y C -0.008 176.060 175.900 0.279 0.000 0.998 87 Y CA -1.347 56.969 58.100 0.360 0.000 1.059 87 Y CB 1.535 40.179 38.460 0.306 0.000 1.234 87 Y HN 0.735 nan 8.280 nan 0.000 0.461 88 c N 1.121 119.767 118.600 0.077 0.000 2.470 88 c HA 0.911 5.475 4.570 -0.010 0.000 0.341 88 c C -0.733 173.267 174.090 -0.150 0.000 1.190 88 c CA -1.154 54.883 56.329 -0.486 0.000 1.904 88 c CB 1.251 43.040 42.510 -1.202 0.000 2.354 88 c HN 0.954 nan 8.230 nan 0.000 0.509 89 K N 1.522 121.769 120.400 -0.256 0.000 2.501 89 K HA 0.502 4.816 4.320 -0.010 0.000 0.252 89 K C -1.241 175.189 176.600 -0.284 0.000 0.934 89 K CA -0.103 55.994 56.287 -0.318 0.000 0.797 89 K CB 1.811 34.064 32.500 -0.412 0.000 1.270 89 K HN 0.956 nan 8.250 nan 0.000 0.431 90 Q N 1.743 121.389 119.800 -0.256 0.000 2.256 90 Q HA 0.634 4.968 4.340 -0.010 0.000 0.257 90 Q C -0.753 175.197 176.000 -0.083 0.000 0.936 90 Q CA -0.483 55.236 55.803 -0.140 0.000 0.903 90 Q CB 2.052 30.737 28.738 -0.088 0.000 1.263 90 Q HN 0.548 nan 8.270 nan 0.000 0.440 91 A N 2.388 125.229 122.820 0.034 0.000 2.610 91 A HA 0.173 4.487 4.320 -0.010 0.000 0.290 91 A C -0.050 177.568 177.584 0.056 0.000 1.001 91 A CA -0.422 51.628 52.037 0.022 0.000 1.004 91 A CB -0.350 18.669 19.000 0.032 0.000 1.220 91 A HN 0.826 nan 8.150 nan 0.000 0.507 92 Y N 0.735 121.025 120.300 -0.017 0.000 2.243 92 Y HA 0.360 4.904 4.550 -0.010 0.000 0.293 92 Y C 0.187 176.034 175.900 -0.088 0.000 1.124 92 Y CA 0.930 59.004 58.100 -0.043 0.000 1.159 92 Y CB 0.180 38.681 38.460 0.068 0.000 1.008 92 Y HN 0.251 nan 8.280 nan 0.000 0.527 93 I N 2.712 123.189 120.570 -0.155 0.000 2.548 93 I HA 0.297 4.461 4.170 -0.010 0.000 0.287 93 I C -2.539 173.513 176.117 -0.108 0.000 1.103 93 I CA -2.296 58.867 61.300 -0.229 0.000 1.049 93 I CB 2.307 40.189 38.000 -0.196 0.000 1.232 93 I HN -0.101 nan 8.210 nan 0.000 0.429 94 P HA 0.217 nan 4.420 nan 0.000 0.272 94 P C -2.578 174.691 177.300 -0.052 0.000 1.230 94 P CA -1.184 61.871 63.100 -0.074 0.000 0.788 94 P CB -0.254 31.403 31.700 -0.073 0.000 0.949 95 P HA 0.167 nan 4.420 nan 0.000 0.275 95 P C -0.350 176.921 177.300 -0.048 0.000 1.227 95 P CA -0.330 62.749 63.100 -0.034 0.000 0.781 95 P CB 0.424 32.115 31.700 -0.015 0.000 0.906 96 L N 3.149 124.330 121.223 -0.070 0.000 2.490 96 L HA 0.160 4.494 4.340 -0.010 0.000 0.274 96 L C 1.213 177.995 176.870 -0.146 0.000 1.201 96 L CA 1.347 56.105 54.840 -0.136 0.000 0.869 96 L CB -0.432 41.518 42.059 -0.181 0.000 1.123 96 L HN 0.545 nan 8.230 nan 0.000 0.484 97 T N 0.272 114.709 114.554 -0.194 0.000 2.861 97 T HA 0.695 5.039 4.350 -0.010 0.000 0.287 97 T C -0.388 174.182 174.700 -0.216 0.000 1.003 97 T CA -0.694 61.341 62.100 -0.109 0.000 0.977 97 T CB 0.978 69.834 68.868 -0.021 0.000 0.996 97 T HN 0.071 nan 8.240 nan 0.000 0.448 98 F N 0.674 120.610 119.950 -0.023 0.000 2.440 98 F HA 0.717 5.239 4.527 -0.008 0.000 0.328 98 F C 1.296 177.122 175.800 0.044 0.000 1.070 98 F CA -0.429 57.567 58.000 -0.006 0.000 1.011 98 F CB 1.370 40.337 39.000 -0.055 0.000 1.226 98 F HN 0.964 nan 8.300 nan 0.000 0.491 99 G N -0.125 108.855 108.800 0.300 0.000 2.543 99 G HA2 0.453 4.407 3.960 -0.010 0.000 0.290 99 G HA3 0.453 4.407 3.960 -0.010 0.000 0.290 99 G C 0.459 175.549 174.900 0.317 0.000 1.310 99 G CA -0.197 45.036 45.100 0.222 0.000 1.025 99 G HN 0.830 nan 8.290 nan 0.000 0.502 100 A N -1.648 121.304 122.820 0.220 0.000 2.072 100 A HA 0.541 4.855 4.320 -0.010 0.000 0.216 100 A C 1.454 179.119 177.584 0.135 0.000 1.156 100 A CA 1.511 53.672 52.037 0.208 0.000 0.701 100 A CB -0.834 18.240 19.000 0.123 0.000 0.816 100 A HN 2.536 nan 8.150 nan 0.000 0.458 101 G N -2.470 106.342 108.800 0.019 0.000 2.663 101 G HA2 0.132 4.086 3.960 -0.010 0.000 0.686 101 G HA3 0.132 4.086 3.960 -0.010 0.000 0.686 101 G C -0.504 174.329 174.900 -0.111 0.000 1.246 101 G CA -0.348 44.541 45.100 -0.352 0.000 0.795 101 G HN 0.667 nan 8.290 nan 0.000 0.627 102 T N 1.205 115.733 114.554 -0.043 0.000 2.841 102 T HA 0.531 4.875 4.350 -0.010 0.000 0.285 102 T C 0.114 174.869 174.700 0.092 0.000 0.991 102 T CA -0.575 61.563 62.100 0.064 0.000 0.966 102 T CB 1.619 70.567 68.868 0.134 0.000 0.962 102 T HN 0.705 nan 8.240 nan 0.000 0.438 103 K N 3.154 123.596 120.400 0.070 0.000 2.276 103 K HA 0.466 4.781 4.320 -0.010 0.000 0.285 103 K C -0.718 175.963 176.600 0.134 0.000 1.062 103 K CA -0.771 55.575 56.287 0.097 0.000 0.918 103 K CB 0.463 33.003 32.500 0.066 0.000 1.055 103 K HN 0.319 nan 8.250 nan 0.000 0.477 104 L N 4.882 126.223 121.223 0.196 0.000 2.255 104 L HA 0.287 4.621 4.340 -0.010 0.000 0.289 104 L C -1.066 175.896 176.870 0.153 0.000 1.046 104 L CA 0.319 55.266 54.840 0.178 0.000 0.816 104 L CB 0.818 43.037 42.059 0.267 0.000 1.197 104 L HN 0.642 nan 8.230 nan 0.000 0.427 105 E N 5.155 125.434 120.200 0.133 0.000 2.183 105 E HA 0.414 4.758 4.350 -0.010 0.000 0.271 105 E C -0.929 175.758 176.600 0.145 0.000 0.919 105 E CA -0.942 55.553 56.400 0.158 0.000 0.781 105 E CB 2.063 31.874 29.700 0.185 0.000 1.140 105 E HN 0.442 nan 8.360 nan 0.000 0.402 106 L N 1.957 123.267 121.223 0.144 0.000 2.454 106 L HA 0.422 4.756 4.340 -0.010 0.000 0.256 106 L C 0.058 177.026 176.870 0.164 0.000 1.136 106 L CA -0.117 54.783 54.840 0.100 0.000 0.804 106 L CB 0.704 42.781 42.059 0.030 0.000 1.181 106 L HN 0.502 nan 8.230 nan 0.000 0.469 107 K N 0.820 121.250 120.400 0.050 0.000 2.378 107 K HA 0.602 4.917 4.320 -0.010 0.000 0.252 107 K C -0.932 175.508 176.600 -0.266 0.000 0.931 107 K CA -0.680 55.605 56.287 -0.002 0.000 0.794 107 K CB 2.991 35.534 32.500 0.072 0.000 1.181 107 K HN 0.598 nan 8.250 nan 0.000 0.425 108 R N 0.050 120.133 120.500 -0.694 0.000 2.870 108 R HA 0.683 5.017 4.340 -0.010 0.000 0.262 108 R C -1.117 174.913 176.300 -0.451 0.000 1.112 108 R CA -1.140 54.652 56.100 -0.513 0.000 0.976 108 R CB 0.569 30.584 30.300 -0.474 0.000 1.261 108 R HN 0.493 nan 8.270 nan 0.000 0.453 109 A N 1.107 123.799 122.820 -0.214 0.000 2.498 109 A HA 0.176 4.490 4.320 -0.010 0.000 0.239 109 A C -0.569 177.026 177.584 0.018 0.000 1.068 109 A CA -0.081 51.917 52.037 -0.065 0.000 0.766 109 A CB -0.246 18.739 19.000 -0.025 0.000 1.003 109 A HN 0.620 nan 8.150 nan 0.000 0.497 110 D N 0.383 120.871 120.400 0.148 0.000 2.449 110 D HA 0.442 5.076 4.640 -0.010 0.000 0.236 110 D C 0.145 176.596 176.300 0.252 0.000 1.149 110 D CA 1.568 55.744 54.000 0.293 0.000 0.878 110 D CB 0.826 41.748 40.800 0.204 0.000 1.198 110 D HN 0.807 nan 8.370 nan 0.000 0.446 111 A N 0.631 123.670 122.820 0.365 0.000 2.488 111 A HA 0.655 4.969 4.320 -0.010 0.000 0.295 111 A C -0.567 177.225 177.584 0.346 0.000 1.045 111 A CA -0.652 51.556 52.037 0.286 0.000 0.703 111 A CB 1.345 20.482 19.000 0.227 0.000 1.271 111 A HN 0.554 nan 8.150 nan 0.000 0.400 112 A N 3.602 126.568 122.820 0.243 0.000 2.371 112 A HA 0.752 5.066 4.320 -0.010 0.000 0.257 112 A C -2.259 175.405 177.584 0.132 0.000 1.089 112 A CA -1.228 50.918 52.037 0.182 0.000 0.794 112 A CB -0.204 18.879 19.000 0.137 0.000 1.029 112 A HN 0.596 nan 8.150 nan 0.000 0.488 113 P HA 0.226 nan 4.420 nan 0.000 0.284 113 P C -0.282 177.080 177.300 0.103 0.000 1.253 113 P CA -0.024 63.172 63.100 0.160 0.000 0.800 113 P CB 1.150 32.922 31.700 0.121 0.000 0.961 114 T N 0.568 115.194 114.554 0.121 0.000 2.749 114 T HA 0.339 4.683 4.350 -0.010 0.000 0.295 114 T C -0.035 174.729 174.700 0.106 0.000 0.936 114 T CA -0.434 61.720 62.100 0.089 0.000 1.060 114 T CB -0.182 68.733 68.868 0.079 0.000 0.904 114 T HN 0.115 nan 8.240 nan 0.000 0.500 115 V N 4.407 124.365 119.914 0.072 0.000 2.481 115 V HA 0.621 4.735 4.120 -0.010 0.000 0.286 115 V C 0.238 176.374 176.094 0.070 0.000 1.042 115 V CA -0.693 61.651 62.300 0.073 0.000 0.928 115 V CB 1.665 33.492 31.823 0.006 0.000 0.986 115 V HN 1.088 nan 8.190 nan 0.000 0.462 116 S N 4.621 120.399 115.700 0.130 0.000 2.571 116 S HA 0.665 5.129 4.470 -0.010 0.000 0.284 116 S C -0.705 173.898 174.600 0.005 0.000 1.128 116 S CA -0.394 57.837 58.200 0.051 0.000 0.970 116 S CB 1.829 65.178 63.200 0.249 0.000 1.039 116 S HN 0.676 nan 8.310 nan 0.000 0.485 117 I N 2.887 123.293 120.570 -0.273 0.000 2.530 117 I HA 0.681 4.845 4.170 -0.010 0.000 0.297 117 I C -1.916 173.898 176.117 -0.505 0.000 1.011 117 I CA -1.084 60.140 61.300 -0.125 0.000 1.107 117 I CB 1.018 39.061 38.000 0.071 0.000 1.285 117 I HN 0.555 nan 8.210 nan 0.000 0.436 118 F N 6.539 126.476 119.950 -0.021 0.000 2.539 118 F HA 0.554 5.078 4.527 -0.004 0.000 0.318 118 F C -2.390 173.224 175.800 -0.311 0.000 1.135 118 F CA -2.387 55.511 58.000 -0.170 0.000 0.915 118 F CB 1.271 40.214 39.000 -0.095 0.000 1.176 118 F HN 0.232 nan 8.300 nan 0.000 0.440 119 P HA 0.252 nan 4.420 nan 0.000 0.274 119 P C -2.554 174.600 177.300 -0.244 0.000 1.246 119 P CA -1.159 61.591 63.100 -0.584 0.000 0.795 119 P CB 0.155 31.378 31.700 -0.796 0.000 1.006 120 P HA 0.028 nan 4.420 nan 0.000 0.268 120 P C -0.245 176.960 177.300 -0.158 0.000 1.208 120 P CA 0.174 63.110 63.100 -0.274 0.000 0.777 120 P CB 0.165 31.576 31.700 -0.481 0.000 0.875 121 S N 0.008 115.636 115.700 -0.120 0.000 2.586 121 S HA 0.157 4.621 4.470 -0.010 0.000 0.274 121 S C 1.380 175.945 174.600 -0.058 0.000 1.281 121 S CA 0.089 58.246 58.200 -0.071 0.000 1.035 121 S CB 0.681 63.846 63.200 -0.059 0.000 0.962 121 S HN 0.464 nan 8.310 nan 0.000 0.512 122 S N 1.408 117.090 115.700 -0.030 0.000 2.400 122 S HA -0.200 4.264 4.470 -0.010 0.000 0.232 122 S C 1.361 175.949 174.600 -0.020 0.000 1.025 122 S CA 1.188 59.380 58.200 -0.014 0.000 0.993 122 S CB -0.814 62.386 63.200 -0.001 0.000 0.808 122 S HN 0.845 nan 8.310 nan 0.000 0.478 123 E N 1.390 121.575 120.200 -0.026 0.000 2.051 123 E HA -0.244 4.100 4.350 -0.010 0.000 0.192 123 E C 2.365 178.944 176.600 -0.035 0.000 0.991 123 E CA 1.368 57.752 56.400 -0.027 0.000 0.799 123 E CB -0.331 29.352 29.700 -0.028 0.000 0.748 123 E HN 0.783 nan 8.360 nan 0.000 0.449 124 Q N 0.719 120.487 119.800 -0.052 0.000 2.084 124 Q HA -0.185 4.149 4.340 -0.010 0.000 0.202 124 Q C 2.207 178.171 176.000 -0.059 0.000 0.978 124 Q CA 0.897 56.661 55.803 -0.065 0.000 0.844 124 Q CB 0.037 28.718 28.738 -0.095 0.000 0.898 124 Q HN 0.131 nan 8.270 nan 0.000 0.426 125 L N 0.713 121.901 121.223 -0.058 0.000 2.129 125 L HA -0.175 4.159 4.340 -0.010 0.000 0.212 125 L C 2.305 179.169 176.870 -0.010 0.000 1.087 125 L CA 1.910 56.731 54.840 -0.033 0.000 0.757 125 L CB -1.133 40.920 42.059 -0.009 0.000 0.896 125 L HN 0.293 nan 8.230 nan 0.000 0.434 126 T N -1.338 113.209 114.554 -0.012 0.000 2.867 126 T HA -0.132 4.212 4.350 -0.010 0.000 0.268 126 T C 1.907 176.602 174.700 -0.008 0.000 1.057 126 T CA 1.366 63.463 62.100 -0.006 0.000 1.136 126 T CB -0.241 68.623 68.868 -0.007 0.000 0.874 126 T HN 0.565 nan 8.240 nan 0.000 0.466 127 S N 0.496 116.186 115.700 -0.017 0.000 2.555 127 S HA 0.268 4.732 4.470 -0.010 0.000 0.230 127 S C 1.842 176.433 174.600 -0.015 0.000 0.978 127 S CA 0.702 58.891 58.200 -0.018 0.000 0.934 127 S CB -0.454 62.731 63.200 -0.026 0.000 0.766 127 S HN 0.737 nan 8.310 nan 0.000 0.533 128 G N -0.244 108.549 108.800 -0.011 0.000 2.141 128 G HA2 -0.053 3.901 3.960 -0.010 0.000 0.242 128 G HA3 -0.053 3.901 3.960 -0.010 0.000 0.242 128 G C 0.301 175.193 174.900 -0.012 0.000 0.982 128 G CA -0.144 44.954 45.100 -0.003 0.000 0.662 128 G HN 1.137 nan 8.290 nan 0.000 0.527 129 G N -1.154 107.625 108.800 -0.035 0.000 2.537 129 G HA2 0.928 4.882 3.960 -0.010 0.000 0.323 129 G HA3 0.928 4.882 3.960 -0.010 0.000 0.323 129 G C -0.364 174.474 174.900 -0.104 0.000 1.207 129 G CA -0.165 44.900 45.100 -0.058 0.000 0.976 129 G HN 1.739 nan 8.290 nan 0.000 0.487 130 A N 0.258 122.987 122.820 -0.152 0.000 2.604 130 A HA 0.657 4.971 4.320 -0.010 0.000 0.285 130 A C -0.456 176.940 177.584 -0.313 0.000 1.095 130 A CA -0.419 51.441 52.037 -0.295 0.000 0.842 130 A CB 0.913 19.673 19.000 -0.401 0.000 1.385 130 A HN 0.762 nan 8.150 nan 0.000 0.404 131 S N 0.823 116.347 115.700 -0.293 0.000 2.451 131 S HA 0.662 5.126 4.470 -0.010 0.000 0.301 131 S C -0.150 174.287 174.600 -0.271 0.000 1.116 131 S CA -0.533 57.509 58.200 -0.263 0.000 1.093 131 S CB 1.587 64.671 63.200 -0.193 0.000 1.017 131 S HN 0.715 nan 8.310 nan 0.000 0.482 132 V N 3.626 123.377 119.914 -0.273 0.000 2.417 132 V HA 0.526 4.640 4.120 -0.010 0.000 0.291 132 V C -0.304 175.793 176.094 0.005 0.000 1.024 132 V CA -0.666 61.565 62.300 -0.115 0.000 0.861 132 V CB 1.540 33.295 31.823 -0.112 0.000 0.985 132 V HN 0.664 nan 8.190 nan 0.000 0.436 133 V N 3.450 123.451 119.914 0.146 0.000 2.581 133 V HA 0.512 4.627 4.120 -0.010 0.000 0.303 133 V C -0.320 175.921 176.094 0.244 0.000 1.041 133 V CA -0.504 61.848 62.300 0.087 0.000 0.907 133 V CB 1.881 33.555 31.823 -0.248 0.000 0.994 133 V HN 1.020 nan 8.190 nan 0.000 0.442 134 c N 6.008 124.670 118.600 0.103 0.000 2.383 134 c HA 0.705 5.269 4.570 -0.010 0.000 0.330 134 c C -0.907 173.139 174.090 -0.075 0.000 1.168 134 c CA -0.654 55.697 56.329 0.037 0.000 1.374 134 c CB -0.462 41.964 42.510 -0.140 0.000 2.014 134 c HN 0.670 nan 8.230 nan 0.000 0.439 135 F N 5.761 125.840 119.950 0.216 0.000 2.408 135 F HA 0.680 5.199 4.527 -0.014 0.000 0.344 135 F C 0.019 175.891 175.800 0.119 0.000 1.112 135 F CA -0.786 57.306 58.000 0.153 0.000 1.096 135 F CB 1.486 40.597 39.000 0.186 0.000 1.129 135 F HN 0.319 nan 8.300 nan 0.000 0.486 136 L N 4.946 126.370 121.223 0.334 0.000 2.417 136 L HA 0.398 4.732 4.340 -0.010 0.000 0.259 136 L C -0.682 176.439 176.870 0.418 0.000 1.023 136 L CA -0.436 54.571 54.840 0.278 0.000 0.901 136 L CB 0.353 42.507 42.059 0.158 0.000 1.227 136 L HN 0.412 nan 8.230 nan 0.000 0.454 137 N N 1.735 120.612 118.700 0.296 0.000 2.456 137 N HA 0.374 5.108 4.740 -0.010 0.000 0.296 137 N C -0.256 175.336 175.510 0.137 0.000 1.102 137 N CA -0.838 52.319 53.050 0.177 0.000 0.924 137 N CB 1.055 39.583 38.487 0.068 0.000 1.186 137 N HN 0.351 nan 8.380 nan 0.000 0.492 138 N N -0.310 118.370 118.700 -0.033 0.000 2.641 138 N HA -0.206 4.528 4.740 -0.010 0.000 0.267 138 N C -1.281 174.268 175.510 0.066 0.000 1.087 138 N CA 0.685 53.704 53.050 -0.051 0.000 0.731 138 N CB -1.515 36.973 38.487 0.002 0.000 0.886 138 N HN 0.478 nan 8.380 nan 0.000 0.547 139 F N -1.777 118.252 119.950 0.132 0.000 2.639 139 F HA 0.890 5.411 4.527 -0.010 0.000 0.339 139 F C -0.351 175.664 175.800 0.358 0.000 1.071 139 F CA -1.591 56.485 58.000 0.127 0.000 0.994 139 F CB 1.321 40.227 39.000 -0.156 0.000 1.341 139 F HN 0.042 nan 8.300 nan 0.000 0.498 140 Y N 1.281 121.963 120.300 0.638 0.000 2.457 140 Y HA 0.422 4.965 4.550 -0.010 0.000 0.322 140 Y C -3.063 173.136 175.900 0.499 0.000 1.218 140 Y CA -2.164 56.274 58.100 0.564 0.000 1.116 140 Y CB 1.872 40.535 38.460 0.338 0.000 1.335 140 Y HN 0.556 nan 8.280 nan 0.000 0.452 141 P HA 0.102 nan 4.420 nan 0.000 0.275 141 P C -0.243 177.029 177.300 -0.048 0.000 1.270 141 P CA 0.041 62.701 63.100 -0.733 0.000 0.791 141 P CB 1.030 32.396 31.700 -0.556 0.000 1.089 142 K N -0.732 119.457 120.400 -0.352 0.000 2.211 142 K HA -0.025 4.289 4.320 -0.010 0.000 0.203 142 K C 0.094 176.684 176.600 -0.018 0.000 1.050 142 K CA 0.783 56.913 56.287 -0.262 0.000 0.945 142 K CB -0.601 31.371 32.500 -0.879 0.000 0.732 142 K HN 0.286 nan 8.250 nan 0.000 0.451 143 D N 1.928 122.272 120.400 -0.093 0.000 2.472 143 D HA 0.083 4.717 4.640 -0.010 0.000 0.248 143 D C -0.191 176.114 176.300 0.009 0.000 1.174 143 D CA 0.806 54.765 54.000 -0.069 0.000 0.883 143 D CB 0.802 41.543 40.800 -0.099 0.000 1.149 143 D HN 0.284 nan 8.370 nan 0.000 0.488 144 I N 1.834 122.394 120.570 -0.017 0.000 2.771 144 I HA 0.146 4.310 4.170 -0.010 0.000 0.291 144 I C -1.768 174.348 176.117 -0.002 0.000 1.527 144 I CA -0.612 60.659 61.300 -0.048 0.000 1.024 144 I CB 2.158 39.962 38.000 -0.326 0.000 1.388 144 I HN 0.092 nan 8.210 nan 0.000 0.447 145 N N 4.564 123.257 118.700 -0.011 0.000 2.296 145 N HA 0.677 5.411 4.740 -0.010 0.000 0.294 145 N C -1.562 173.944 175.510 -0.007 0.000 1.033 145 N CA -0.318 52.746 53.050 0.023 0.000 0.839 145 N CB 2.612 41.111 38.487 0.019 0.000 1.395 145 N HN 0.228 nan 8.380 nan 0.000 0.479 146 V N 1.865 121.789 119.914 0.017 0.000 2.547 146 V HA 0.555 4.670 4.120 -0.010 0.000 0.299 146 V C -0.162 175.920 176.094 -0.020 0.000 1.040 146 V CA -0.674 61.596 62.300 -0.050 0.000 0.913 146 V CB 1.600 33.382 31.823 -0.069 0.000 0.992 146 V HN 0.586 nan 8.190 nan 0.000 0.449 147 K N 2.745 123.091 120.400 -0.090 0.000 2.507 147 K HA 0.460 4.774 4.320 -0.010 0.000 0.251 147 K C -1.747 174.815 176.600 -0.063 0.000 0.943 147 K CA -0.500 55.782 56.287 -0.008 0.000 0.794 147 K CB 1.445 33.946 32.500 0.001 0.000 1.188 147 K HN 0.585 nan 8.250 nan 0.000 0.428 148 W N 2.930 124.238 121.300 0.013 0.000 2.359 148 W HA 0.492 5.145 4.660 -0.011 0.000 0.344 148 W C -0.228 176.289 176.519 -0.004 0.000 1.170 148 W CA -0.286 57.071 57.345 0.019 0.000 1.296 148 W CB 1.288 30.770 29.460 0.036 0.000 1.197 148 W HN 0.247 nan 8.180 nan 0.000 0.618 149 K N 2.526 123.089 120.400 0.271 0.000 2.543 149 K HA 0.452 4.766 4.320 -0.010 0.000 0.255 149 K C -1.486 175.128 176.600 0.024 0.000 0.934 149 K CA -0.839 55.503 56.287 0.093 0.000 0.810 149 K CB 2.247 34.756 32.500 0.015 0.000 1.315 149 K HN 0.351 nan 8.250 nan 0.000 0.433 150 I N 2.631 123.130 120.570 -0.118 0.000 2.382 150 I HA 0.120 4.284 4.170 -0.010 0.000 0.285 150 I C -0.411 175.494 176.117 -0.354 0.000 1.007 150 I CA -0.346 60.732 61.300 -0.371 0.000 1.142 150 I CB 1.256 38.962 38.000 -0.491 0.000 1.289 150 I HN 0.664 nan 8.210 nan 0.000 0.453 151 D N 5.382 125.578 120.400 -0.341 0.000 2.772 151 D HA -0.192 4.442 4.640 -0.010 0.000 0.233 151 D C 1.116 177.336 176.300 -0.134 0.000 1.143 151 D CA 1.625 55.499 54.000 -0.210 0.000 0.700 151 D CB -0.812 39.896 40.800 -0.153 0.000 1.076 151 D HN 1.144 nan 8.370 nan 0.000 0.430 152 G N -1.625 107.103 108.800 -0.119 0.000 2.217 152 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.246 152 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.246 152 G C 0.359 175.223 174.900 -0.060 0.000 0.990 152 G CA 0.453 45.508 45.100 -0.075 0.000 0.627 152 G HN 0.579 nan 8.290 nan 0.000 0.522 153 S N 0.467 116.122 115.700 -0.076 0.000 2.525 153 S HA 0.552 5.016 4.470 -0.010 0.000 0.290 153 S C -0.013 174.568 174.600 -0.031 0.000 1.152 153 S CA -0.468 57.700 58.200 -0.053 0.000 1.072 153 S CB 2.268 65.429 63.200 -0.065 0.000 1.027 153 S HN 0.532 nan 8.310 nan 0.000 0.500 154 E N 1.966 122.164 120.200 -0.003 0.000 2.373 154 E HA 0.115 4.459 4.350 -0.010 0.000 0.267 154 E C -0.430 176.190 176.600 0.033 0.000 1.032 154 E CA -0.242 56.178 56.400 0.033 0.000 0.889 154 E CB 0.528 30.250 29.700 0.036 0.000 0.984 154 E HN 0.282 nan 8.360 nan 0.000 0.425 155 R N 3.586 124.131 120.500 0.075 0.000 2.451 155 R HA 0.094 4.428 4.340 -0.010 0.000 0.307 155 R C -0.180 176.164 176.300 0.073 0.000 0.965 155 R CA -0.175 55.955 56.100 0.049 0.000 0.865 155 R CB 1.505 31.822 30.300 0.030 0.000 1.174 155 R HN 0.796 nan 8.270 nan 0.000 0.455 156 Q N 1.405 121.233 119.800 0.047 0.000 2.394 156 Q HA 0.118 4.453 4.340 -0.010 0.000 0.218 156 Q C 0.330 176.345 176.000 0.025 0.000 0.907 156 Q CA 0.108 55.944 55.803 0.055 0.000 0.919 156 Q CB 0.471 29.239 28.738 0.050 0.000 1.051 156 Q HN 0.400 nan 8.270 nan 0.000 0.538 157 N N 0.227 118.930 118.700 0.005 0.000 2.492 157 N HA -0.010 4.724 4.740 -0.010 0.000 0.260 157 N C 0.196 175.680 175.510 -0.042 0.000 1.215 157 N CA 1.574 54.618 53.050 -0.009 0.000 0.923 157 N CB 0.781 39.265 38.487 -0.005 0.000 1.092 157 N HN 0.465 nan 8.380 nan 0.000 0.448 158 G N 1.617 110.392 108.800 -0.042 0.000 2.249 158 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.273 158 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.273 158 G C -0.023 174.805 174.900 -0.121 0.000 1.036 158 G CA 0.603 45.659 45.100 -0.073 0.000 0.824 158 G HN 0.601 nan 8.290 nan 0.000 0.504 159 V N 0.079 119.940 119.914 -0.089 0.000 2.547 159 V HA 0.855 4.969 4.120 -0.010 0.000 0.299 159 V C 0.110 176.182 176.094 -0.037 0.000 1.040 159 V CA -0.810 61.429 62.300 -0.102 0.000 0.913 159 V CB 1.786 33.598 31.823 -0.017 0.000 0.992 159 V HN 0.680 nan 8.190 nan 0.000 0.449 160 L N 6.788 127.983 121.223 -0.047 0.000 2.406 160 L HA 0.675 5.009 4.340 -0.010 0.000 0.272 160 L C -1.016 175.812 176.870 -0.069 0.000 0.980 160 L CA -0.441 54.376 54.840 -0.038 0.000 0.831 160 L CB 1.772 43.797 42.059 -0.057 0.000 1.253 160 L HN 0.659 nan 8.230 nan 0.000 0.406 161 N N 2.435 121.064 118.700 -0.119 0.000 2.362 161 N HA 0.588 5.322 4.740 -0.010 0.000 0.299 161 N C -1.408 173.708 175.510 -0.655 0.000 1.170 161 N CA -0.532 52.284 53.050 -0.391 0.000 0.825 161 N CB 2.176 40.391 38.487 -0.455 0.000 1.299 161 N HN 0.502 nan 8.380 nan 0.000 0.502 162 S N -0.012 115.123 115.700 -0.940 0.000 2.533 162 S HA 0.651 5.115 4.470 -0.010 0.000 0.271 162 S C -1.995 172.174 174.600 -0.720 0.000 1.143 162 S CA -0.737 57.077 58.200 -0.644 0.000 0.891 162 S CB 0.760 63.846 63.200 -0.190 0.000 1.105 162 S HN 0.437 nan 8.310 nan 0.000 0.468 163 W N 2.921 124.296 121.300 0.126 0.000 2.819 163 W HA 0.372 5.027 4.660 -0.009 0.000 0.337 163 W C 0.239 176.833 176.519 0.124 0.000 1.077 163 W CA -0.841 56.594 57.345 0.149 0.000 1.226 163 W CB 1.557 31.108 29.460 0.152 0.000 1.419 163 W HN 0.786 nan 8.180 nan 0.000 0.502 164 T N -1.382 113.353 114.554 0.302 0.000 2.874 164 T HA 0.227 4.571 4.350 -0.010 0.000 0.281 164 T C 0.054 174.896 174.700 0.237 0.000 0.994 164 T CA -0.605 61.612 62.100 0.195 0.000 1.015 164 T CB 1.618 70.542 68.868 0.093 0.000 1.028 164 T HN 0.188 nan 8.240 nan 0.000 0.523 165 D N 0.702 121.195 120.400 0.155 0.000 2.358 165 D HA 0.090 4.724 4.640 -0.010 0.000 0.244 165 D C 0.411 176.734 176.300 0.039 0.000 1.163 165 D CA -0.252 53.840 54.000 0.154 0.000 0.945 165 D CB 0.645 41.503 40.800 0.097 0.000 1.152 165 D HN 0.697 nan 8.370 nan 0.000 0.451 166 Q N 1.137 120.907 119.800 -0.050 0.000 2.283 166 Q HA -0.085 4.249 4.340 -0.010 0.000 0.301 166 Q C -0.449 175.392 176.000 -0.266 0.000 1.063 166 Q CA 0.035 55.529 55.803 -0.514 0.000 0.952 166 Q CB 0.481 28.945 28.738 -0.457 0.000 1.166 166 Q HN 0.281 nan 8.270 nan 0.000 0.381 167 D N 1.227 121.448 120.400 -0.297 0.000 2.443 167 D HA -0.086 4.548 4.640 -0.010 0.000 0.234 167 D C 0.881 177.116 176.300 -0.109 0.000 1.172 167 D CA 0.943 54.845 54.000 -0.162 0.000 0.878 167 D CB 0.851 41.557 40.800 -0.156 0.000 1.204 167 D HN 0.626 nan 8.370 nan 0.000 0.453 168 S N 2.296 117.957 115.700 -0.066 0.000 2.377 168 S HA -0.150 4.315 4.470 -0.010 0.000 0.223 168 S C 1.483 176.062 174.600 -0.035 0.000 1.030 168 S CA 0.736 58.913 58.200 -0.037 0.000 0.970 168 S CB -0.183 63.004 63.200 -0.021 0.000 0.830 168 S HN 0.649 nan 8.310 nan 0.000 0.473 169 K N 0.213 120.587 120.400 -0.043 0.000 2.391 169 K HA 0.265 4.579 4.320 -0.010 0.000 0.197 169 K C 0.723 177.293 176.600 -0.050 0.000 1.087 169 K CA 0.787 57.052 56.287 -0.037 0.000 1.012 169 K CB -0.170 32.312 32.500 -0.029 0.000 0.925 169 K HN 0.281 nan 8.250 nan 0.000 0.547 170 D N 1.274 121.635 120.400 -0.066 0.000 2.262 170 D HA 0.047 4.682 4.640 -0.010 0.000 0.212 170 D C -0.104 176.138 176.300 -0.096 0.000 0.964 170 D CA 1.159 55.115 54.000 -0.073 0.000 0.875 170 D CB 0.436 41.191 40.800 -0.076 0.000 0.996 170 D HN 0.130 nan 8.370 nan 0.000 0.497 171 S N -1.224 114.400 115.700 -0.126 0.000 3.228 171 S HA -0.171 4.293 4.470 -0.010 0.000 0.282 171 S C 0.510 174.986 174.600 -0.207 0.000 1.286 171 S CA 0.892 58.997 58.200 -0.158 0.000 1.066 171 S CB -2.335 60.794 63.200 -0.120 0.000 1.277 171 S HN 0.617 nan 8.310 nan 0.000 0.661 172 T N -1.200 113.222 114.554 -0.220 0.000 2.910 172 T HA 0.769 5.113 4.350 -0.010 0.000 0.279 172 T C -0.371 174.031 174.700 -0.497 0.000 0.989 172 T CA -0.585 61.404 62.100 -0.185 0.000 0.968 172 T CB 1.042 69.864 68.868 -0.077 0.000 1.135 172 T HN 0.171 nan 8.240 nan 0.000 0.562 173 Y N -0.803 119.300 120.300 -0.329 0.000 2.524 173 Y HA 0.664 5.208 4.550 -0.011 0.000 0.344 173 Y C 0.344 175.654 175.900 -0.983 0.000 1.012 173 Y CA -0.905 56.882 58.100 -0.520 0.000 1.068 173 Y CB 2.617 40.824 38.460 -0.420 0.000 1.249 173 Y HN 0.756 nan 8.280 nan 0.000 0.468 174 S N 2.728 118.238 115.700 -0.315 0.000 2.548 174 S HA 0.706 5.170 4.470 -0.010 0.000 0.286 174 S C -1.160 173.557 174.600 0.195 0.000 1.098 174 S CA -0.883 57.243 58.200 -0.124 0.000 0.930 174 S CB 1.913 65.093 63.200 -0.034 0.000 1.070 174 S HN 0.684 nan 8.310 nan 0.000 0.480 175 M N 1.735 121.551 119.600 0.361 0.000 2.619 175 M HA 0.698 5.172 4.480 -0.010 0.000 0.297 175 M C -1.476 174.906 176.300 0.136 0.000 1.229 175 M CA -0.383 55.035 55.300 0.195 0.000 0.860 175 M CB 2.167 34.934 32.600 0.279 0.000 1.741 175 M HN 0.612 nan 8.290 nan 0.000 0.462 176 S N 1.513 117.170 115.700 -0.072 0.000 2.672 176 S HA 0.596 5.060 4.470 -0.010 0.000 0.291 176 S C -1.689 172.820 174.600 -0.151 0.000 1.145 176 S CA -0.481 57.705 58.200 -0.022 0.000 1.013 176 S CB 1.655 64.891 63.200 0.060 0.000 1.017 176 S HN 0.720 nan 8.310 nan 0.000 0.487 177 S N 3.374 119.039 115.700 -0.059 0.000 2.552 177 S HA 0.727 5.191 4.470 -0.010 0.000 0.314 177 S C -0.967 173.749 174.600 0.193 0.000 1.099 177 S CA -0.306 57.947 58.200 0.087 0.000 1.070 177 S CB 1.155 64.493 63.200 0.231 0.000 0.998 177 S HN 0.727 nan 8.310 nan 0.000 0.474 178 T N 5.113 119.700 114.554 0.055 0.000 2.812 178 T HA 0.508 4.852 4.350 -0.010 0.000 0.282 178 T C -1.142 173.396 174.700 -0.270 0.000 0.990 178 T CA -0.438 61.614 62.100 -0.080 0.000 0.960 178 T CB 1.181 69.973 68.868 -0.127 0.000 0.948 178 T HN 0.530 nan 8.240 nan 0.000 0.438 179 L N 4.274 125.157 121.223 -0.567 0.000 2.305 179 L HA 0.740 5.074 4.340 -0.010 0.000 0.284 179 L C 0.079 176.687 176.870 -0.437 0.000 1.013 179 L CA -0.062 54.353 54.840 -0.708 0.000 0.819 179 L CB 1.344 42.568 42.059 -1.391 0.000 1.227 179 L HN 0.776 nan 8.230 nan 0.000 0.417 180 T N 4.002 118.385 114.554 -0.285 0.000 2.863 180 T HA 0.831 5.175 4.350 -0.010 0.000 0.285 180 T C -0.456 174.160 174.700 -0.140 0.000 1.009 180 T CA -0.613 61.362 62.100 -0.208 0.000 0.989 180 T CB 1.097 69.872 68.868 -0.155 0.000 1.004 180 T HN 0.578 nan 8.240 nan 0.000 0.455 181 L N 1.369 122.530 121.223 -0.105 0.000 2.357 181 L HA 0.697 5.031 4.340 -0.010 0.000 0.244 181 L C 0.581 177.447 176.870 -0.006 0.000 1.115 181 L CA -1.520 53.309 54.840 -0.019 0.000 0.919 181 L CB 1.981 44.082 42.059 0.070 0.000 1.532 181 L HN 0.922 nan 8.230 nan 0.000 0.416 182 T N -3.310 111.269 114.554 0.041 0.000 2.849 182 T HA 0.179 4.523 4.350 -0.010 0.000 0.284 182 T C 0.715 175.465 174.700 0.083 0.000 1.004 182 T CA -0.516 61.607 62.100 0.039 0.000 1.021 182 T CB 1.552 70.445 68.868 0.042 0.000 1.013 182 T HN 0.711 nan 8.240 nan 0.000 0.527 183 K N 0.361 120.801 120.400 0.066 0.000 2.097 183 K HA -0.176 4.139 4.320 -0.010 0.000 0.206 183 K C 1.313 178.003 176.600 0.149 0.000 1.049 183 K CA 1.764 58.121 56.287 0.116 0.000 0.933 183 K CB -0.285 32.258 32.500 0.070 0.000 0.717 183 K HN 0.622 nan 8.250 nan 0.000 0.442 184 D N 0.961 121.415 120.400 0.090 0.000 2.084 184 D HA -0.198 4.436 4.640 -0.010 0.000 0.194 184 D C 1.817 178.157 176.300 0.068 0.000 0.990 184 D CA 1.816 55.854 54.000 0.063 0.000 0.826 184 D CB -0.278 40.544 40.800 0.037 0.000 0.971 184 D HN 0.557 nan 8.370 nan 0.000 0.453 185 E N -0.432 119.828 120.200 0.100 0.000 2.204 185 E HA -0.222 4.122 4.350 -0.010 0.000 0.194 185 E C 1.989 178.724 176.600 0.226 0.000 0.989 185 E CA 0.684 57.162 56.400 0.130 0.000 0.824 185 E CB -0.549 29.244 29.700 0.155 0.000 0.756 185 E HN 0.397 nan 8.360 nan 0.000 0.477 186 Y N 2.043 122.424 120.300 0.135 0.000 2.395 186 Y HA -0.020 4.526 4.550 -0.007 0.000 0.293 186 Y C 1.840 177.852 175.900 0.187 0.000 1.123 186 Y CA 1.099 59.319 58.100 0.200 0.000 1.227 186 Y CB 0.285 38.780 38.460 0.057 0.000 1.012 186 Y HN -0.100 nan 8.280 nan 0.000 0.552 187 E N 0.332 120.520 120.200 -0.020 0.000 2.427 187 E HA -0.085 4.259 4.350 -0.010 0.000 0.196 187 E C 1.768 178.275 176.600 -0.155 0.000 1.028 187 E CA 0.555 56.896 56.400 -0.098 0.000 0.864 187 E CB -0.035 29.662 29.700 -0.004 0.000 0.813 187 E HN 0.619 nan 8.360 nan 0.000 0.514 188 R N -0.072 120.291 120.500 -0.228 0.000 2.246 188 R HA 0.074 4.408 4.340 -0.010 0.000 0.199 188 R C 0.668 176.634 176.300 -0.556 0.000 0.984 188 R CA 0.421 56.281 56.100 -0.400 0.000 1.015 188 R CB 0.266 30.245 30.300 -0.534 0.000 0.930 188 R HN 0.160 nan 8.270 nan 0.000 0.475 189 H N -0.890 118.114 119.070 -0.110 0.000 2.616 189 H HA 0.160 4.709 4.556 -0.010 0.000 0.353 189 H C 0.125 175.319 175.328 -0.225 0.000 1.170 189 H CA -0.616 55.313 56.048 -0.197 0.000 1.212 189 H CB 2.021 31.601 29.762 -0.303 0.000 1.653 189 H HN -0.110 nan 8.280 nan 0.000 0.537 190 N N -0.000 118.615 118.700 -0.141 0.000 2.591 190 N HA -0.074 4.660 4.740 -0.010 0.000 0.200 190 N C 0.132 175.500 175.510 -0.235 0.000 1.040 190 N CA 0.227 53.199 53.050 -0.131 0.000 0.911 190 N CB 0.565 38.999 38.487 -0.088 0.000 1.259 190 N HN 0.341 nan 8.380 nan 0.000 0.438 191 S N -0.754 114.729 115.700 -0.361 0.000 2.525 191 S HA 0.414 4.878 4.470 -0.010 0.000 0.278 191 S C -1.645 172.549 174.600 -0.677 0.000 1.234 191 S CA -0.403 57.563 58.200 -0.389 0.000 1.058 191 S CB 0.033 63.090 63.200 -0.238 0.000 0.983 191 S HN 0.263 nan 8.310 nan 0.000 0.495 192 Y N 1.742 121.831 120.300 -0.353 0.000 2.354 192 Y HA 0.480 5.025 4.550 -0.008 0.000 0.330 192 Y C 0.344 176.172 175.900 -0.119 0.000 1.011 192 Y CA -0.626 57.343 58.100 -0.218 0.000 1.099 192 Y CB 2.206 40.451 38.460 -0.358 0.000 1.179 192 Y HN 0.714 nan 8.280 nan 0.000 0.442 193 T N 0.767 115.417 114.554 0.161 0.000 2.923 193 T HA 0.679 5.023 4.350 -0.010 0.000 0.311 193 T C -1.009 173.614 174.700 -0.127 0.000 1.183 193 T CA -0.755 61.361 62.100 0.027 0.000 1.020 193 T CB 0.554 69.399 68.868 -0.037 0.000 1.165 193 T HN 0.844 nan 8.240 nan 0.000 0.482 194 c N 2.350 120.704 118.600 -0.411 0.000 2.379 194 c HA 0.878 5.442 4.570 -0.010 0.000 0.323 194 c C -0.294 173.563 174.090 -0.388 0.000 1.262 194 c CA -0.813 55.061 56.329 -0.758 0.000 1.581 194 c CB 0.126 41.836 42.510 -1.333 0.000 2.221 194 c HN 1.005 nan 8.230 nan 0.000 0.497 195 E N 1.514 121.532 120.200 -0.304 0.000 2.171 195 E HA 0.629 4.973 4.350 -0.010 0.000 0.271 195 E C -0.557 175.947 176.600 -0.161 0.000 0.916 195 E CA -0.367 55.927 56.400 -0.176 0.000 0.774 195 E CB 2.109 31.743 29.700 -0.110 0.000 1.128 195 E HN 0.954 nan 8.360 nan 0.000 0.403 196 A N 2.583 125.326 122.820 -0.128 0.000 2.287 196 A HA 0.500 4.814 4.320 -0.010 0.000 0.317 196 A C -0.461 177.080 177.584 -0.073 0.000 1.220 196 A CA -0.621 51.345 52.037 -0.119 0.000 0.835 196 A CB 1.013 19.927 19.000 -0.145 0.000 1.180 196 A HN 0.491 nan 8.150 nan 0.000 0.500 197 T N 2.808 117.330 114.554 -0.053 0.000 2.772 197 T HA 0.405 4.749 4.350 -0.010 0.000 0.288 197 T C 0.221 174.936 174.700 0.026 0.000 0.994 197 T CA -0.143 61.949 62.100 -0.014 0.000 0.951 197 T CB 0.478 69.336 68.868 -0.017 0.000 0.933 197 T HN 0.808 nan 8.240 nan 0.000 0.447 198 H N 2.638 121.654 119.070 -0.091 0.000 4.419 198 H HA 0.463 5.014 4.556 -0.009 0.000 0.194 198 H C 1.241 176.536 175.328 -0.056 0.000 1.467 198 H CA -0.399 55.589 56.048 -0.101 0.000 1.118 198 H CB 0.923 30.627 29.762 -0.096 0.000 1.182 198 H HN 0.498 nan 8.280 nan 0.000 0.527 199 K N -0.239 119.982 120.400 -0.298 0.000 2.603 199 K HA 0.021 4.335 4.320 -0.010 0.000 0.205 199 K C 1.303 177.834 176.600 -0.114 0.000 1.500 199 K CA 0.743 56.870 56.287 -0.266 0.000 1.059 199 K CB 0.346 32.596 32.500 -0.416 0.000 1.416 199 K HN 0.476 nan 8.250 nan 0.000 0.562 200 T N 0.187 114.722 114.554 -0.032 0.000 3.155 200 T HA 0.010 4.355 4.350 -0.010 0.000 0.264 200 T C 0.481 175.220 174.700 0.065 0.000 1.160 200 T CA 0.511 62.660 62.100 0.081 0.000 1.075 200 T CB -0.475 68.525 68.868 0.220 0.000 0.921 200 T HN 0.238 nan 8.240 nan 0.000 0.533 201 S N -0.547 115.178 115.700 0.041 0.000 2.579 201 S HA 0.377 4.842 4.470 -0.010 0.000 0.290 201 S C 0.641 175.248 174.600 0.013 0.000 1.123 201 S CA -0.151 58.067 58.200 0.029 0.000 0.894 201 S CB 1.163 64.386 63.200 0.038 0.000 1.095 201 S HN 0.280 nan 8.310 nan 0.000 0.450 202 T N -0.167 114.390 114.554 0.006 0.000 2.951 202 T HA 0.124 4.468 4.350 -0.010 0.000 0.268 202 T C 0.961 175.660 174.700 -0.001 0.000 1.073 202 T CA 1.068 63.168 62.100 -0.001 0.000 1.134 202 T CB -0.734 68.133 68.868 -0.002 0.000 0.884 202 T HN 1.391 nan 8.240 nan 0.000 0.479 203 S N 2.217 117.919 115.700 0.002 0.000 2.499 203 S HA 0.595 5.059 4.470 -0.010 0.000 0.279 203 S C -2.995 171.603 174.600 -0.002 0.000 1.219 203 S CA -1.674 56.525 58.200 -0.002 0.000 1.062 203 S CB 1.073 64.273 63.200 -0.001 0.000 0.978 203 S HN 0.114 nan 8.310 nan 0.000 0.489 204 P HA 0.213 nan 4.420 nan 0.000 0.268 204 P C -0.342 176.944 177.300 -0.023 0.000 1.205 204 P CA -0.498 62.590 63.100 -0.020 0.000 0.771 204 P CB 0.249 31.930 31.700 -0.031 0.000 0.858 205 I N 4.784 125.337 120.570 -0.029 0.000 2.416 205 I HA 0.267 4.431 4.170 -0.010 0.000 0.288 205 I C -0.541 175.546 176.117 -0.051 0.000 1.051 205 I CA -0.413 60.869 61.300 -0.029 0.000 1.375 205 I CB 0.188 38.172 38.000 -0.026 0.000 1.407 205 I HN 0.136 nan 8.210 nan 0.000 0.516 206 V N 5.406 125.294 119.914 -0.043 0.000 2.715 206 V HA 0.775 4.889 4.120 -0.010 0.000 0.310 206 V C -0.717 175.348 176.094 -0.047 0.000 1.054 206 V CA -0.706 61.559 62.300 -0.058 0.000 0.928 206 V CB 1.924 33.718 31.823 -0.048 0.000 1.007 206 V HN 0.703 nan 8.190 nan 0.000 0.437 207 K N 2.369 122.733 120.400 -0.059 0.000 2.601 207 K HA 0.689 5.004 4.320 -0.010 0.000 0.249 207 K C -0.976 175.627 176.600 0.005 0.000 0.966 207 K CA -0.117 56.154 56.287 -0.027 0.000 0.827 207 K CB 1.814 34.290 32.500 -0.041 0.000 1.178 207 K HN 0.964 nan 8.250 nan 0.000 0.437 208 S N 2.292 118.020 115.700 0.048 0.000 2.667 208 S HA 0.900 5.364 4.470 -0.010 0.000 0.292 208 S C -1.708 173.001 174.600 0.182 0.000 1.126 208 S CA -0.662 57.579 58.200 0.067 0.000 0.881 208 S CB 0.838 64.032 63.200 -0.010 0.000 1.132 208 S HN 0.422 nan 8.310 nan 0.000 0.492 209 F N 0.509 120.520 119.950 0.101 0.000 2.672 209 F HA 0.653 5.175 4.527 -0.009 0.000 0.311 209 F C -1.635 174.260 175.800 0.157 0.000 1.113 209 F CA -1.012 57.048 58.000 0.101 0.000 0.996 209 F CB 0.421 39.477 39.000 0.093 0.000 1.286 209 F HN 0.426 nan 8.300 nan 0.000 0.441 210 N N 2.420 121.215 118.700 0.157 0.000 2.421 210 N HA 0.380 5.114 4.740 -0.010 0.000 0.285 210 N C 0.610 176.270 175.510 0.250 0.000 1.027 210 N CA -0.911 52.179 53.050 0.067 0.000 0.918 210 N CB 1.919 40.432 38.487 0.043 0.000 1.152 210 N HN 0.771 nan 8.380 nan 0.000 0.485 211 R N 1.980 122.608 120.500 0.215 0.000 2.316 211 R HA -0.132 4.202 4.340 -0.010 0.000 0.232 211 R C 0.502 176.902 176.300 0.166 0.000 1.137 211 R CA 1.303 57.565 56.100 0.269 0.000 1.012 211 R CB -0.131 30.232 30.300 0.106 0.000 0.859 211 R HN 0.652 nan 8.270 nan 0.000 0.474 212 N N 0.141 118.911 118.700 0.117 0.000 2.085 212 N HA -0.147 4.587 4.740 -0.010 0.000 0.191 212 N C 1.142 176.708 175.510 0.095 0.000 1.058 212 N CA 1.246 54.344 53.050 0.079 0.000 0.849 212 N CB -0.081 38.436 38.487 0.050 0.000 1.038 212 N HN 0.146 nan 8.380 nan 0.000 0.434 213 E N 0.104 120.367 120.200 0.104 0.000 2.331 213 E HA -0.037 4.307 4.350 -0.010 0.000 0.199 213 E C 0.187 176.853 176.600 0.110 0.000 1.008 213 E CA 0.474 56.930 56.400 0.095 0.000 0.843 213 E CB -0.034 29.721 29.700 0.093 0.000 0.761 213 E HN 0.323 nan 8.360 nan 0.000 0.507 214 C N 0.000 119.396 119.300 0.160 0.000 2.653 214 C HA 0.000 4.454 4.460 -0.010 0.000 0.325 214 C CA 0.000 59.115 59.018 0.162 0.000 1.963 214 C CB 0.000 27.885 27.740 0.241 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568