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 2wqt_1_B DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.895 176.870 0.042 0.000 1.165 0 L CA 0.000 54.863 54.840 0.039 0.000 0.813 0 L CB 0.000 42.077 42.059 0.030 0.000 0.961 1 M N 0.689 120.312 119.600 0.038 0.000 2.099 1 M HA -0.025 4.454 4.480 -0.001 0.000 0.262 1 M C 2.230 178.563 176.300 0.054 0.000 1.067 1 M CA 2.593 57.916 55.300 0.039 0.000 1.124 1 M CB -1.167 31.452 32.600 0.030 0.000 1.353 1 M HN 0.346 nan 8.290 nan 0.000 0.410 2 T N -2.977 111.606 114.554 0.048 0.000 3.129 2 T HA 0.030 4.380 4.350 -0.001 0.000 0.251 2 T C 1.641 176.373 174.700 0.054 0.000 1.117 2 T CA 0.472 62.601 62.100 0.048 0.000 1.034 2 T CB -0.070 68.818 68.868 0.034 0.000 0.968 2 T HN 0.333 nan 8.240 nan 0.000 0.526 3 K N 0.974 121.414 120.400 0.066 0.000 2.063 3 K HA -0.264 4.055 4.320 -0.001 0.000 0.208 3 K C 2.269 178.918 176.600 0.080 0.000 1.048 3 K CA 1.617 57.944 56.287 0.068 0.000 0.928 3 K CB -0.332 32.211 32.500 0.070 0.000 0.713 3 K HN 0.504 nan 8.250 nan 0.000 0.442 4 H N 0.124 119.203 119.070 0.014 0.000 2.353 4 H HA -0.057 4.498 4.556 -0.001 0.000 0.300 4 H C 1.515 176.846 175.328 0.005 0.000 1.090 4 H CA 2.520 58.574 56.048 0.010 0.000 1.327 4 H CB -0.364 29.403 29.762 0.008 0.000 1.383 4 H HN 0.246 nan 8.280 nan 0.000 0.508 5 T N 0.932 115.446 114.554 -0.067 0.000 2.746 5 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 5 T C 1.974 176.608 174.700 -0.111 0.000 1.039 5 T CA 1.223 63.255 62.100 -0.112 0.000 1.142 5 T CB -0.290 68.566 68.868 -0.020 0.000 0.866 5 T HN 0.102 nan 8.240 nan 0.000 0.444 6 L N 1.327 122.516 121.223 -0.058 0.000 2.046 6 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 6 L C 2.640 179.472 176.870 -0.064 0.000 1.077 6 L CA 1.546 56.361 54.840 -0.042 0.000 0.747 6 L CB -0.990 41.069 42.059 0.000 0.000 0.896 6 L HN 0.207 nan 8.230 nan 0.000 0.432 7 E N -0.511 119.642 120.200 -0.078 0.000 2.085 7 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 7 E C 2.131 178.651 176.600 -0.134 0.000 0.994 7 E CA 1.138 57.486 56.400 -0.087 0.000 0.801 7 E CB -0.170 29.490 29.700 -0.065 0.000 0.743 7 E HN 0.623 nan 8.360 nan 0.000 0.453 8 Q N 0.271 119.945 119.800 -0.209 0.000 2.061 8 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 8 Q C 2.531 178.455 176.000 -0.127 0.000 0.984 8 Q CA 1.076 56.765 55.803 -0.190 0.000 0.846 8 Q CB -0.157 28.435 28.738 -0.242 0.000 0.902 8 Q HN 0.273 nan 8.270 nan 0.000 0.421 9 L N 0.004 121.160 121.223 -0.112 0.000 2.056 9 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 9 L C 2.538 179.352 176.870 -0.093 0.000 1.078 9 L CA 0.838 55.623 54.840 -0.092 0.000 0.749 9 L CB -0.656 41.355 42.059 -0.079 0.000 0.901 9 L HN 0.219 nan 8.230 nan 0.000 0.433 10 A N 0.286 123.051 122.820 -0.091 0.000 1.908 10 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 10 A C 2.541 180.051 177.584 -0.122 0.000 1.181 10 A CA 1.926 53.906 52.037 -0.094 0.000 0.627 10 A CB -0.718 18.236 19.000 -0.076 0.000 0.818 10 A HN 0.410 nan 8.150 nan 0.000 0.445 11 A N -0.174 122.570 122.820 -0.126 0.000 1.933 11 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 11 A C 1.769 179.285 177.584 -0.113 0.000 1.175 11 A CA 1.827 53.783 52.037 -0.135 0.000 0.628 11 A CB -0.563 18.369 19.000 -0.114 0.000 0.814 11 A HN 0.473 nan 8.150 nan 0.000 0.444 12 D N -0.172 120.169 120.400 -0.099 0.000 2.123 12 D HA -0.129 4.511 4.640 -0.001 0.000 0.196 12 D C 1.763 178.008 176.300 -0.092 0.000 0.992 12 D CA 0.935 54.883 54.000 -0.087 0.000 0.833 12 D CB -0.314 40.438 40.800 -0.081 0.000 0.954 12 D HN 0.244 nan 8.370 nan 0.000 0.455 13 L N 0.972 122.135 121.223 -0.100 0.000 2.083 13 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 13 L C 2.375 179.184 176.870 -0.102 0.000 1.083 13 L CA 1.365 56.143 54.840 -0.103 0.000 0.752 13 L CB -0.631 41.365 42.059 -0.105 0.000 0.899 13 L HN -0.016 nan 8.230 nan 0.000 0.433 14 R N -1.097 119.333 120.500 -0.116 0.000 2.075 14 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 14 R C 2.334 178.577 176.300 -0.096 0.000 1.126 14 R CA 1.303 57.330 56.100 -0.123 0.000 0.963 14 R CB -0.280 29.907 30.300 -0.189 0.000 0.858 14 R HN 0.275 nan 8.270 nan 0.000 0.435 15 R N 0.649 121.095 120.500 -0.090 0.000 2.081 15 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 15 R C 2.191 178.453 176.300 -0.063 0.000 1.131 15 R CA 1.382 57.441 56.100 -0.069 0.000 0.960 15 R CB -0.221 30.041 30.300 -0.063 0.000 0.856 15 R HN 0.200 nan 8.270 nan 0.000 0.436 16 A N 0.813 123.590 122.820 -0.072 0.000 1.892 16 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 16 A C 2.363 179.906 177.584 -0.069 0.000 1.188 16 A CA 2.005 53.998 52.037 -0.073 0.000 0.631 16 A CB -0.944 18.003 19.000 -0.089 0.000 0.822 16 A HN 0.553 nan 8.150 nan 0.000 0.447 17 A N -0.519 122.258 122.820 -0.071 0.000 1.873 17 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 17 A C 1.907 179.462 177.584 -0.048 0.000 1.186 17 A CA 1.638 53.638 52.037 -0.061 0.000 0.616 17 A CB -0.591 18.374 19.000 -0.059 0.000 0.823 17 A HN 0.628 nan 8.150 nan 0.000 0.442 18 E N -0.539 119.633 120.200 -0.047 0.000 2.118 18 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 18 E C 2.062 178.644 176.600 -0.029 0.000 0.992 18 E CA 1.498 57.877 56.400 -0.036 0.000 0.804 18 E CB -0.116 29.562 29.700 -0.035 0.000 0.741 18 E HN 0.725 nan 8.360 nan 0.000 0.458 19 Q N -1.126 118.653 119.800 -0.034 0.000 2.384 19 Q HA 0.095 4.434 4.340 -0.001 0.000 0.207 19 Q C 0.836 176.820 176.000 -0.027 0.000 0.904 19 Q CA 0.354 56.141 55.803 -0.028 0.000 0.933 19 Q CB 1.072 29.792 28.738 -0.030 0.000 1.077 19 Q HN 0.359 nan 8.270 nan 0.000 0.522 20 G N 2.098 110.876 108.800 -0.036 0.000 2.249 20 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.273 20 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.273 20 G C -0.423 174.453 174.900 -0.039 0.000 1.036 20 G CA 0.473 45.549 45.100 -0.040 0.000 0.824 20 G HN 0.326 nan 8.290 nan 0.000 0.504 21 E N -0.084 120.090 120.200 -0.043 0.000 2.185 21 E HA 0.606 4.956 4.350 -0.001 0.000 0.261 21 E C 0.469 177.035 176.600 -0.057 0.000 0.879 21 E CA -0.214 56.161 56.400 -0.042 0.000 0.756 21 E CB 1.475 31.156 29.700 -0.032 0.000 1.152 21 E HN 0.602 nan 8.360 nan 0.000 0.416 22 A N 3.796 126.578 122.820 -0.063 0.000 2.407 22 A HA 0.490 4.810 4.320 -0.001 0.000 0.248 22 A C 0.238 177.778 177.584 -0.074 0.000 1.082 22 A CA -0.289 51.697 52.037 -0.086 0.000 0.785 22 A CB 0.018 18.959 19.000 -0.098 0.000 1.020 22 A HN 0.694 nan 8.150 nan 0.000 0.489 23 I N -1.064 119.455 120.570 -0.086 0.000 3.076 23 I HA 0.809 4.978 4.170 -0.001 0.000 0.313 23 I C 0.451 176.525 176.117 -0.071 0.000 1.053 23 I CA -1.144 60.112 61.300 -0.072 0.000 1.048 23 I CB 1.710 39.666 38.000 -0.074 0.000 1.264 23 I HN 0.647 nan 8.210 nan 0.000 0.498 24 A N 2.476 125.262 122.820 -0.057 0.000 2.386 24 A HA 0.547 4.866 4.320 -0.001 0.000 0.248 24 A C -2.321 175.229 177.584 -0.058 0.000 1.082 24 A CA -1.157 50.850 52.037 -0.050 0.000 0.789 24 A CB -0.931 18.048 19.000 -0.036 0.000 1.025 24 A HN 0.636 nan 8.150 nan 0.000 0.490 25 P HA 0.030 nan 4.420 nan 0.000 0.265 25 P C 0.298 177.566 177.300 -0.053 0.000 1.187 25 P CA -0.114 62.951 63.100 -0.058 0.000 0.766 25 P CB 0.277 31.953 31.700 -0.040 0.000 0.820 26 L N 2.838 124.023 121.223 -0.063 0.000 2.509 26 L HA 0.053 4.392 4.340 -0.001 0.000 0.222 26 L C 2.371 179.217 176.870 -0.040 0.000 1.123 26 L CA 1.037 55.843 54.840 -0.057 0.000 0.856 26 L CB -1.234 40.780 42.059 -0.074 0.000 0.985 26 L HN 0.422 nan 8.230 nan 0.000 0.456 27 R N 0.136 120.616 120.500 -0.033 0.000 2.096 27 R HA -0.207 4.132 4.340 -0.001 0.000 0.240 27 R C 1.248 177.545 176.300 -0.006 0.000 1.139 27 R CA 2.173 58.264 56.100 -0.015 0.000 0.952 27 R CB -0.977 29.320 30.300 -0.004 0.000 0.854 27 R HN 0.315 nan 8.270 nan 0.000 0.436 28 D N 0.958 121.353 120.400 -0.008 0.000 2.224 28 D HA -0.080 4.560 4.640 -0.001 0.000 0.205 28 D C 1.769 178.066 176.300 -0.004 0.000 0.965 28 D CA 0.775 54.773 54.000 -0.003 0.000 0.852 28 D CB -0.047 40.750 40.800 -0.004 0.000 0.947 28 D HN 0.175 nan 8.370 nan 0.000 0.494 29 L N 0.331 121.547 121.223 -0.011 0.000 2.240 29 L HA 0.075 4.414 4.340 -0.001 0.000 0.211 29 L C 2.079 178.944 176.870 -0.007 0.000 1.106 29 L CA 0.838 55.671 54.840 -0.012 0.000 0.793 29 L CB -0.265 41.781 42.059 -0.021 0.000 0.927 29 L HN 0.252 nan 8.230 nan 0.000 0.446 30 I N -4.553 116.013 120.570 -0.008 0.000 4.035 30 I HA 0.525 4.695 4.170 -0.001 0.000 0.321 30 I C 0.656 176.781 176.117 0.012 0.000 1.289 30 I CA 0.208 61.508 61.300 0.000 0.000 1.236 30 I CB 0.131 38.126 38.000 -0.008 0.000 1.076 30 I HN 0.100 nan 8.210 nan 0.000 0.418 31 G N 2.471 111.278 108.800 0.013 0.000 3.225 31 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.686 31 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.686 31 G C 0.001 174.920 174.900 0.031 0.000 1.105 31 G CA -0.111 45.001 45.100 0.021 0.000 0.831 31 G HN 0.339 nan 8.290 nan 0.000 0.578 32 I N 0.476 121.064 120.570 0.031 0.000 2.236 32 I HA -0.160 4.009 4.170 -0.001 0.000 0.249 32 I C 1.488 177.645 176.117 0.067 0.000 1.102 32 I CA 2.296 63.621 61.300 0.043 0.000 1.365 32 I CB 0.162 38.181 38.000 0.032 0.000 1.051 32 I HN 0.615 nan 8.210 nan 0.000 0.420 33 D N -0.494 119.940 120.400 0.056 0.000 2.980 33 D HA 0.067 4.707 4.640 -0.001 0.000 0.333 33 D C -0.190 176.157 176.300 0.079 0.000 1.356 33 D CA -0.284 53.756 54.000 0.066 0.000 0.847 33 D CB -0.819 39.993 40.800 0.021 0.000 1.122 33 D HN 0.098 nan 8.370 nan 0.000 0.475 34 N N 0.992 119.745 118.700 0.088 0.000 3.083 34 N HA 0.277 5.016 4.740 -0.001 0.000 0.260 34 N C 1.009 176.598 175.510 0.131 0.000 1.163 34 N CA -0.186 52.918 53.050 0.090 0.000 1.060 34 N CB 0.852 39.374 38.487 0.059 0.000 1.345 34 N HN 0.218 nan 8.380 nan 0.000 0.515 35 A N 1.967 124.908 122.820 0.201 0.000 1.902 35 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 35 A C 1.949 179.705 177.584 0.288 0.000 1.181 35 A CA 1.478 53.709 52.037 0.324 0.000 0.623 35 A CB -0.459 18.809 19.000 0.447 0.000 0.818 35 A HN 0.715 nan 8.150 nan 0.000 0.443 36 E N -0.086 120.245 120.200 0.218 0.000 2.097 36 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 36 E C 2.087 178.773 176.600 0.144 0.000 1.000 36 E CA 1.317 57.827 56.400 0.183 0.000 0.804 36 E CB -0.283 29.484 29.700 0.111 0.000 0.740 36 E HN 0.547 nan 8.360 nan 0.000 0.454 37 A N 1.082 123.959 122.820 0.095 0.000 1.898 37 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 37 A C 2.430 180.027 177.584 0.021 0.000 1.181 37 A CA 1.724 53.794 52.037 0.054 0.000 0.620 37 A CB -0.857 18.164 19.000 0.035 0.000 0.819 37 A HN 0.431 nan 8.150 nan 0.000 0.442 38 A N -1.275 121.532 122.820 -0.022 0.000 1.883 38 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 38 A C 2.109 179.575 177.584 -0.197 0.000 1.186 38 A CA 1.690 53.633 52.037 -0.156 0.000 0.624 38 A CB -0.920 17.913 19.000 -0.278 0.000 0.822 38 A HN 0.631 nan 8.150 nan 0.000 0.444 39 Y N -0.355 119.907 120.300 -0.064 0.000 2.293 39 Y HA -0.082 4.467 4.550 -0.001 0.000 0.291 39 Y C 2.862 178.766 175.900 0.006 0.000 1.137 39 Y CA 0.806 58.862 58.100 -0.073 0.000 1.202 39 Y CB -0.175 38.256 38.460 -0.048 0.000 0.990 39 Y HN 0.369 nan 8.280 nan 0.000 0.537 40 A N 0.191 123.107 122.820 0.159 0.000 1.898 40 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 40 A C 2.138 179.799 177.584 0.129 0.000 1.181 40 A CA 1.547 53.668 52.037 0.140 0.000 0.620 40 A CB -0.925 18.131 19.000 0.093 0.000 0.819 40 A HN 0.484 nan 8.150 nan 0.000 0.442 41 I N -0.652 119.949 120.570 0.051 0.000 2.179 41 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 41 I C 2.808 178.937 176.117 0.020 0.000 1.088 41 I CA 1.807 63.113 61.300 0.011 0.000 1.357 41 I CB -0.388 37.585 38.000 -0.045 0.000 1.051 41 I HN 0.518 nan 8.210 nan 0.000 0.409 42 Q N 0.388 120.194 119.800 0.010 0.000 2.061 42 Q HA -0.324 4.016 4.340 -0.001 0.000 0.204 42 Q C 2.269 178.346 176.000 0.128 0.000 0.984 42 Q CA 2.192 58.014 55.803 0.032 0.000 0.846 42 Q CB -0.172 28.554 28.738 -0.020 0.000 0.902 42 Q HN 0.554 nan 8.270 nan 0.000 0.421 43 H N 0.309 119.432 119.070 0.089 0.000 2.321 43 H HA -0.124 4.432 4.556 -0.001 0.000 0.300 43 H C 1.936 177.325 175.328 0.101 0.000 1.087 43 H CA 2.113 58.231 56.048 0.116 0.000 1.319 43 H CB -0.140 29.695 29.762 0.121 0.000 1.379 43 H HN 0.258 nan 8.280 nan 0.000 0.501 44 I N 0.776 121.404 120.570 0.096 0.000 2.113 44 I HA -0.334 3.835 4.170 -0.001 0.000 0.242 44 I C 1.825 177.951 176.117 0.015 0.000 1.064 44 I CA 1.497 62.818 61.300 0.035 0.000 1.320 44 I CB -1.078 36.947 38.000 0.041 0.000 1.028 44 I HN 0.417 nan 8.210 nan 0.000 0.406 45 N N 0.646 119.359 118.700 0.021 0.000 2.244 45 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 45 N C 2.006 177.578 175.510 0.104 0.000 1.016 45 N CA 0.808 53.877 53.050 0.031 0.000 0.866 45 N CB -0.386 38.101 38.487 -0.000 0.000 0.980 45 N HN 0.183 nan 8.380 nan 0.000 0.430 46 V N 1.005 120.991 119.914 0.120 0.000 2.307 46 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 46 V C 2.406 178.578 176.094 0.130 0.000 1.045 46 V CA 1.441 63.883 62.300 0.236 0.000 1.024 46 V CB -0.444 31.489 31.823 0.184 0.000 0.651 46 V HN 0.192 nan 8.190 nan 0.000 0.449 47 Q N -0.368 119.406 119.800 -0.043 0.000 2.084 47 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 47 Q C 2.110 178.121 176.000 0.019 0.000 0.978 47 Q CA 2.229 57.989 55.803 -0.072 0.000 0.844 47 Q CB -0.569 28.052 28.738 -0.194 0.000 0.898 47 Q HN 0.861 nan 8.270 nan 0.000 0.426 48 H N -0.309 118.736 119.070 -0.042 0.000 2.321 48 H HA -0.109 4.446 4.556 -0.001 0.000 0.300 48 H C 1.171 176.470 175.328 -0.049 0.000 1.087 48 H CA 2.042 58.067 56.048 -0.038 0.000 1.319 48 H CB 0.107 29.846 29.762 -0.038 0.000 1.379 48 H HN 0.242 nan 8.280 nan 0.000 0.501 49 D N -0.378 120.062 120.400 0.067 0.000 2.144 49 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 49 D C 2.411 178.657 176.300 -0.089 0.000 0.978 49 D CA 1.088 55.038 54.000 -0.084 0.000 0.833 49 D CB -0.333 40.298 40.800 -0.282 0.000 0.961 49 D HN 0.267 nan 8.370 nan 0.000 0.470 50 V N 1.255 121.183 119.914 0.024 0.000 2.407 50 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 50 V C 2.421 178.505 176.094 -0.018 0.000 1.055 50 V CA 1.734 64.066 62.300 0.054 0.000 1.049 50 V CB -0.735 31.147 31.823 0.098 0.000 0.662 50 V HN 0.203 nan 8.190 nan 0.000 0.455 51 A N -0.618 122.163 122.820 -0.066 0.000 2.070 51 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 51 A C 1.980 179.492 177.584 -0.120 0.000 1.159 51 A CA 1.372 53.351 52.037 -0.097 0.000 0.656 51 A CB -0.343 18.576 19.000 -0.136 0.000 0.800 51 A HN 0.702 nan 8.150 nan 0.000 0.453 52 Q N -1.488 118.227 119.800 -0.142 0.000 2.280 52 Q HA 0.336 4.675 4.340 -0.001 0.000 0.201 52 Q C 0.954 176.906 176.000 -0.079 0.000 0.890 52 Q CA 0.275 56.005 55.803 -0.122 0.000 0.947 52 Q CB 0.285 28.936 28.738 -0.145 0.000 1.081 52 Q HN 0.793 nan 8.270 nan 0.000 0.502 53 G N 1.870 110.637 108.800 -0.055 0.000 2.157 53 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.239 53 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.239 53 G C 0.101 174.994 174.900 -0.012 0.000 0.982 53 G CA -0.267 44.817 45.100 -0.026 0.000 0.650 53 G HN 0.278 nan 8.290 nan 0.000 0.527 54 R N 0.502 120.980 120.500 -0.037 0.000 2.537 54 R HA 0.392 4.731 4.340 -0.001 0.000 0.280 54 R C 0.672 177.076 176.300 0.174 0.000 1.058 54 R CA -0.260 55.824 56.100 -0.027 0.000 1.057 54 R CB 0.285 30.399 30.300 -0.310 0.000 0.973 54 R HN 0.343 nan 8.270 nan 0.000 0.438 55 R N 3.678 124.324 120.500 0.242 0.000 2.255 55 R HA 0.201 4.540 4.340 -0.001 0.000 0.326 55 R C -0.949 175.523 176.300 0.288 0.000 0.986 55 R CA -0.575 55.662 56.100 0.227 0.000 0.847 55 R CB 1.104 31.476 30.300 0.121 0.000 1.111 55 R HN 0.341 nan 8.270 nan 0.000 0.452 56 V N 6.246 126.251 119.914 0.151 0.000 2.572 56 V HA -0.001 4.119 4.120 -0.001 0.000 0.291 56 V C 1.157 177.232 176.094 -0.032 0.000 1.039 56 V CA 0.152 62.402 62.300 -0.084 0.000 1.055 56 V CB 1.314 33.059 31.823 -0.131 0.000 0.969 56 V HN 0.816 nan 8.190 nan 0.000 0.482 57 V N 1.577 121.461 119.914 -0.050 0.000 3.604 57 V HA 0.815 4.934 4.120 -0.001 0.000 0.277 57 V C 0.667 176.742 176.094 -0.031 0.000 1.399 57 V CA 0.839 63.141 62.300 0.003 0.000 1.034 57 V CB -0.020 31.849 31.823 0.078 0.000 0.824 57 V HN 1.116 nan 8.190 nan 0.000 0.439 58 G N 0.322 109.071 108.800 -0.085 0.000 2.336 58 G HA2 0.480 4.440 3.960 -0.001 0.000 0.286 58 G HA3 0.480 4.440 3.960 -0.001 0.000 0.286 58 G C -1.757 173.078 174.900 -0.108 0.000 1.269 58 G CA -0.862 44.182 45.100 -0.093 0.000 0.873 58 G HN 0.255 nan 8.290 nan 0.000 0.494 59 R N -0.161 120.289 120.500 -0.083 0.000 2.867 59 R HA 0.672 5.011 4.340 -0.001 0.000 0.268 59 R C -0.881 175.416 176.300 -0.006 0.000 1.014 59 R CA -0.935 55.153 56.100 -0.020 0.000 0.946 59 R CB 2.103 32.394 30.300 -0.015 0.000 1.208 59 R HN 0.683 nan 8.270 nan 0.000 0.477 60 K N 1.415 121.861 120.400 0.077 0.000 2.270 60 K HA 0.370 4.689 4.320 -0.001 0.000 0.255 60 K C -1.142 175.567 176.600 0.181 0.000 0.936 60 K CA -0.508 55.823 56.287 0.073 0.000 0.809 60 K CB 1.864 34.388 32.500 0.041 0.000 1.131 60 K HN 0.332 nan 8.250 nan 0.000 0.427 61 V N 2.760 122.768 119.914 0.157 0.000 2.427 61 V HA 0.572 4.691 4.120 -0.001 0.000 0.286 61 V C 0.684 176.845 176.094 0.111 0.000 1.034 61 V CA -0.527 61.889 62.300 0.193 0.000 0.893 61 V CB 1.252 33.185 31.823 0.184 0.000 0.982 61 V HN 0.919 nan 8.190 nan 0.000 0.452 62 G N 2.666 111.522 108.800 0.094 0.000 2.714 62 G HA2 0.629 4.589 3.960 -0.001 0.000 0.292 62 G HA3 0.629 4.589 3.960 -0.001 0.000 0.292 62 G C -0.415 174.503 174.900 0.029 0.000 1.308 62 G CA -1.182 43.953 45.100 0.059 0.000 0.964 62 G HN 0.903 nan 8.290 nan 0.000 0.484 63 L N -0.484 120.765 121.223 0.043 0.000 3.713 63 L HA -0.239 4.100 4.340 -0.001 0.000 0.499 63 L C 1.598 178.483 176.870 0.025 0.000 1.281 63 L CA 0.511 55.381 54.840 0.049 0.000 0.796 63 L CB -2.175 39.937 42.059 0.087 0.000 1.535 63 L HN 0.798 nan 8.230 nan 0.000 0.851 64 T N -5.562 109.044 114.554 0.086 0.000 3.060 64 T HA 0.075 4.424 4.350 -0.001 0.000 0.249 64 T C 0.769 175.522 174.700 0.088 0.000 1.079 64 T CA 0.081 62.212 62.100 0.053 0.000 1.013 64 T CB -0.005 68.897 68.868 0.057 0.000 0.975 64 T HN 0.550 nan 8.240 nan 0.000 0.518 65 H N 2.199 121.252 119.070 -0.027 0.000 2.604 65 H HA 0.193 4.748 4.556 -0.001 0.000 0.306 65 H C -1.833 173.483 175.328 -0.021 0.000 1.075 65 H CA -2.141 53.895 56.048 -0.019 0.000 1.357 65 H CB 1.810 31.565 29.762 -0.012 0.000 1.426 65 H HN 0.100 nan 8.280 nan 0.000 0.470 66 P HA -0.128 nan 4.420 nan 0.000 0.222 66 P C 1.426 178.748 177.300 0.037 0.000 1.147 66 P CA 1.147 64.260 63.100 0.022 0.000 0.790 66 P CB 0.370 32.068 31.700 -0.004 0.000 0.780 67 K N -0.304 120.134 120.400 0.063 0.000 1.978 67 K HA -0.117 4.202 4.320 -0.001 0.000 0.214 67 K C 1.860 178.487 176.600 0.044 0.000 1.049 67 K CA 1.601 57.920 56.287 0.052 0.000 0.939 67 K CB -0.870 31.668 32.500 0.064 0.000 0.721 67 K HN -0.089 nan 8.250 nan 0.000 0.441 68 V N 1.728 121.676 119.914 0.057 0.000 2.469 68 V HA -0.291 3.829 4.120 -0.001 0.000 0.251 68 V C 2.267 178.388 176.094 0.045 0.000 1.064 68 V CA 1.714 64.036 62.300 0.037 0.000 1.066 68 V CB -0.583 31.248 31.823 0.014 0.000 0.667 68 V HN 0.394 nan 8.190 nan 0.000 0.461 69 Q N -0.782 119.044 119.800 0.043 0.000 2.050 69 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 69 Q C 2.512 178.517 176.000 0.007 0.000 0.980 69 Q CA 1.509 57.325 55.803 0.022 0.000 0.840 69 Q CB -0.225 28.511 28.738 -0.003 0.000 0.898 69 Q HN 0.557 nan 8.270 nan 0.000 0.424 70 Q N 0.694 120.498 119.800 0.007 0.000 2.020 70 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 70 Q C 1.819 177.824 176.000 0.009 0.000 0.982 70 Q CA 1.349 57.154 55.803 0.002 0.000 0.838 70 Q CB -0.482 28.258 28.738 0.004 0.000 0.899 70 Q HN 0.454 nan 8.270 nan 0.000 0.423 71 Q N -0.134 119.677 119.800 0.018 0.000 2.576 71 Q HA -0.144 4.195 4.340 -0.001 0.000 0.218 71 Q C 0.232 176.252 176.000 0.032 0.000 0.983 71 Q CA 0.672 56.489 55.803 0.022 0.000 0.920 71 Q CB 0.223 28.973 28.738 0.021 0.000 0.973 71 Q HN 0.164 nan 8.270 nan 0.000 0.528 72 L N -1.591 119.654 121.223 0.037 0.000 3.259 72 L HA 0.340 4.679 4.340 -0.001 0.000 0.292 72 L C 0.818 177.709 176.870 0.036 0.000 1.219 72 L CA 0.806 55.681 54.840 0.060 0.000 1.035 72 L CB 1.254 43.378 42.059 0.109 0.000 1.424 72 L HN 0.209 nan 8.230 nan 0.000 0.603 73 G N -0.036 108.764 108.800 -0.000 0.000 2.141 73 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.242 73 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.242 73 G C 0.110 174.959 174.900 -0.085 0.000 0.982 73 G CA 0.209 45.291 45.100 -0.030 0.000 0.662 73 G HN 0.333 nan 8.290 nan 0.000 0.527 74 V N -2.900 116.949 119.914 -0.108 0.000 3.141 74 V HA 0.882 5.001 4.120 -0.001 0.000 0.312 74 V C 0.321 176.347 176.094 -0.113 0.000 1.157 74 V CA -0.142 62.048 62.300 -0.183 0.000 1.041 74 V CB 2.097 33.670 31.823 -0.417 0.000 1.071 74 V HN 0.235 nan 8.190 nan 0.000 0.441 75 D N -1.448 118.884 120.400 -0.113 0.000 2.503 75 D HA 0.181 4.821 4.640 -0.001 0.000 0.218 75 D C 0.281 176.537 176.300 -0.072 0.000 1.183 75 D CA -0.071 53.888 54.000 -0.068 0.000 0.827 75 D CB 0.344 41.121 40.800 -0.039 0.000 1.034 75 D HN 0.468 nan 8.370 nan 0.000 0.510 76 Q N 0.986 120.723 119.800 -0.104 0.000 2.266 76 Q HA 0.402 4.741 4.340 -0.001 0.000 0.261 76 Q C -2.357 173.545 176.000 -0.162 0.000 0.985 76 Q CA -1.710 54.042 55.803 -0.086 0.000 0.873 76 Q CB 2.596 31.363 28.738 0.048 0.000 1.306 76 Q HN 0.113 nan 8.270 nan 0.000 0.447 77 P HA 0.262 nan 4.420 nan 0.000 0.333 77 P C -0.807 176.387 177.300 -0.176 0.000 1.315 77 P CA -0.153 62.676 63.100 -0.452 0.000 0.746 77 P CB 0.776 31.966 31.700 -0.850 0.000 1.575 78 D N -2.298 118.042 120.400 -0.100 0.000 2.756 78 D HA 0.536 5.175 4.640 -0.001 0.000 0.226 78 D C -1.546 175.037 176.300 0.473 0.000 1.186 78 D CA -0.431 53.728 54.000 0.266 0.000 0.845 78 D CB 1.271 42.133 40.800 0.102 0.000 1.610 78 D HN 0.263 nan 8.370 nan 0.000 0.465 79 F N 0.226 120.459 119.950 0.472 0.000 2.576 79 F HA 0.911 5.438 4.527 -0.001 0.000 0.313 79 F C -0.338 175.604 175.800 0.236 0.000 1.078 79 F CA -0.681 57.531 58.000 0.354 0.000 0.921 79 F CB 1.872 41.095 39.000 0.372 0.000 1.232 79 F HN 0.311 nan 8.300 nan 0.000 0.459 80 G N 0.706 109.709 108.800 0.337 0.000 2.658 80 G HA2 0.579 4.539 3.960 -0.001 0.000 0.292 80 G HA3 0.579 4.539 3.960 -0.001 0.000 0.292 80 G C -1.750 173.297 174.900 0.246 0.000 1.320 80 G CA -1.095 44.118 45.100 0.189 0.000 0.933 80 G HN 0.744 nan 8.290 nan 0.000 0.476 81 T N 0.970 115.600 114.554 0.128 0.000 2.829 81 T HA 0.539 4.888 4.350 -0.001 0.000 0.282 81 T C -0.025 174.570 174.700 -0.175 0.000 0.990 81 T CA -0.142 61.939 62.100 -0.032 0.000 1.028 81 T CB 1.034 69.841 68.868 -0.102 0.000 0.951 81 T HN 0.272 nan 8.240 nan 0.000 0.460 82 L N 3.330 124.408 121.223 -0.242 0.000 2.317 82 L HA 0.620 4.960 4.340 -0.001 0.000 0.281 82 L C -0.849 175.848 176.870 -0.290 0.000 1.024 82 L CA -0.844 53.913 54.840 -0.139 0.000 0.810 82 L CB 0.911 42.915 42.059 -0.093 0.000 1.240 82 L HN 0.541 nan 8.230 nan 0.000 0.427 83 F N 0.119 120.166 119.950 0.162 0.000 2.492 83 F HA 0.472 4.998 4.527 -0.001 0.000 0.327 83 F C 1.171 177.041 175.800 0.117 0.000 1.079 83 F CA -0.501 57.566 58.000 0.112 0.000 0.967 83 F CB 1.782 40.826 39.000 0.072 0.000 1.169 83 F HN 0.549 nan 8.300 nan 0.000 0.472 84 A N 1.090 124.065 122.820 0.257 0.000 1.927 84 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 84 A C 1.683 179.286 177.584 0.031 0.000 1.185 84 A CA 2.422 54.535 52.037 0.127 0.000 0.639 84 A CB -1.258 17.792 19.000 0.083 0.000 0.820 84 A HN 0.916 nan 8.150 nan 0.000 0.451 85 D N -1.389 119.037 120.400 0.043 0.000 2.371 85 D HA -0.057 4.582 4.640 -0.001 0.000 0.221 85 D C 1.489 177.716 176.300 -0.121 0.000 0.986 85 D CA 0.864 54.823 54.000 -0.069 0.000 0.899 85 D CB -0.389 40.380 40.800 -0.053 0.000 0.902 85 D HN 0.491 nan 8.370 nan 0.000 0.530 86 M N -0.144 119.447 119.600 -0.015 0.000 2.558 86 M HA 0.077 4.556 4.480 -0.001 0.000 0.255 86 M C 0.338 176.391 176.300 -0.412 0.000 1.113 86 M CA -0.037 55.250 55.300 -0.022 0.000 1.097 86 M CB 0.435 33.196 32.600 0.267 0.000 1.426 86 M HN 0.185 nan 8.290 nan 0.000 0.488 87 C N 1.580 120.516 119.300 -0.607 0.000 2.303 87 C HA 0.320 4.779 4.460 -0.001 0.000 0.341 87 C C -0.490 174.138 174.990 -0.603 0.000 1.244 87 C CA -0.783 57.699 59.018 -0.893 0.000 1.765 87 C CB -1.029 26.366 27.740 -0.574 0.000 2.379 87 C HN 0.298 nan 8.230 nan 0.000 0.530 88 Y N 3.607 123.681 120.300 -0.377 0.000 2.361 88 Y HA 0.528 5.077 4.550 -0.001 0.000 0.332 88 Y C 1.104 176.910 175.900 -0.157 0.000 1.101 88 Y CA 0.310 58.285 58.100 -0.209 0.000 1.137 88 Y CB 1.359 39.711 38.460 -0.180 0.000 1.207 88 Y HN 0.855 nan 8.280 nan 0.000 0.463 89 G N 0.910 109.724 108.800 0.024 0.000 2.572 89 G HA2 0.097 4.057 3.960 -0.001 0.000 0.261 89 G HA3 0.097 4.057 3.960 -0.001 0.000 0.261 89 G C -0.834 174.076 174.900 0.017 0.000 1.197 89 G CA -0.551 44.549 45.100 0.001 0.000 0.870 89 G HN 0.619 nan 8.290 nan 0.000 0.548 90 D N -0.697 119.702 120.400 -0.002 0.000 2.533 90 D HA -0.095 4.544 4.640 -0.001 0.000 0.236 90 D C 1.090 177.383 176.300 -0.011 0.000 1.137 90 D CA 0.950 54.946 54.000 -0.007 0.000 0.867 90 D CB -0.047 40.743 40.800 -0.017 0.000 1.170 90 D HN 0.664 nan 8.370 nan 0.000 0.474 91 N N 1.220 119.909 118.700 -0.018 0.000 2.776 91 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 91 N C -0.586 174.908 175.510 -0.028 0.000 1.111 91 N CA 0.365 53.401 53.050 -0.023 0.000 0.711 91 N CB -0.440 38.038 38.487 -0.015 0.000 1.065 91 N HN 0.597 nan 8.380 nan 0.000 0.556 92 E N -0.052 120.127 120.200 -0.035 0.000 2.302 92 E HA 0.526 4.875 4.350 -0.001 0.000 0.255 92 E C -0.079 176.461 176.600 -0.100 0.000 1.099 92 E CA -0.639 55.746 56.400 -0.024 0.000 0.929 92 E CB 0.959 30.697 29.700 0.063 0.000 1.203 92 E HN 0.220 nan 8.360 nan 0.000 0.459 93 I N 2.219 122.737 120.570 -0.086 0.000 2.354 93 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 93 I C -0.509 175.457 176.117 -0.253 0.000 0.989 93 I CA -0.330 60.880 61.300 -0.149 0.000 1.188 93 I CB 1.023 38.989 38.000 -0.057 0.000 1.342 93 I HN 0.296 nan 8.210 nan 0.000 0.457 94 I N 8.330 128.608 120.570 -0.487 0.000 2.336 94 I HA 0.313 4.483 4.170 -0.001 0.000 0.292 94 I C -2.248 173.755 176.117 -0.190 0.000 0.991 94 I CA -2.100 58.821 61.300 -0.630 0.000 1.227 94 I CB 1.219 38.570 38.000 -1.082 0.000 1.366 94 I HN 0.229 nan 8.210 nan 0.000 0.466 95 P HA -0.042 nan 4.420 nan 0.000 0.267 95 P C 0.377 177.804 177.300 0.212 0.000 1.209 95 P CA 0.036 63.201 63.100 0.108 0.000 0.763 95 P CB 0.306 32.065 31.700 0.097 0.000 0.816 96 F N 3.884 123.931 119.950 0.161 0.000 2.202 96 F HA -0.220 4.307 4.527 -0.001 0.000 0.301 96 F C 1.940 177.812 175.800 0.120 0.000 1.082 96 F CA 2.194 60.313 58.000 0.198 0.000 1.313 96 F CB -0.402 38.680 39.000 0.137 0.000 1.024 96 F HN 0.264 nan 8.300 nan 0.000 0.495 97 S N -0.374 115.358 115.700 0.054 0.000 2.515 97 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 97 S C 1.966 176.534 174.600 -0.054 0.000 0.987 97 S CA 0.589 58.764 58.200 -0.042 0.000 0.936 97 S CB -0.509 62.723 63.200 0.054 0.000 0.766 97 S HN 0.437 nan 8.310 nan 0.000 0.528 98 R N 1.870 122.367 120.500 -0.005 0.000 2.083 98 R HA 0.020 4.359 4.340 -0.001 0.000 0.237 98 R C 0.031 176.326 176.300 -0.007 0.000 1.137 98 R CA 1.341 57.455 56.100 0.024 0.000 0.951 98 R CB -0.626 29.725 30.300 0.084 0.000 0.851 98 R HN 0.351 nan 8.270 nan 0.000 0.434 99 V N 1.866 121.751 119.914 -0.048 0.000 2.417 99 V HA 0.273 4.392 4.120 -0.001 0.000 0.291 99 V C -0.685 175.333 176.094 -0.127 0.000 1.024 99 V CA -1.073 61.199 62.300 -0.046 0.000 0.861 99 V CB 1.449 33.283 31.823 0.018 0.000 0.985 99 V HN 0.153 nan 8.190 nan 0.000 0.436 100 L N 5.682 126.850 121.223 -0.091 0.000 2.361 100 L HA 0.345 4.684 4.340 -0.001 0.000 0.278 100 L C 0.666 177.502 176.870 -0.057 0.000 1.113 100 L CA 0.666 55.444 54.840 -0.104 0.000 0.849 100 L CB 0.016 42.015 42.059 -0.099 0.000 1.155 100 L HN 0.860 nan 8.230 nan 0.000 0.452 101 Q N 3.896 123.677 119.800 -0.032 0.000 2.454 101 Q HA -0.155 4.184 4.340 -0.001 0.000 0.341 101 Q C -2.211 173.947 176.000 0.264 0.000 1.437 101 Q CA 0.133 56.020 55.803 0.141 0.000 0.935 101 Q CB -1.423 27.452 28.738 0.230 0.000 1.164 101 Q HN 0.523 nan 8.270 nan 0.000 0.373 102 P HA 0.316 nan 4.420 nan 0.000 0.279 102 P C -0.471 176.799 177.300 -0.050 0.000 1.239 102 P CA -0.036 63.069 63.100 0.008 0.000 0.789 102 P CB 0.963 32.559 31.700 -0.174 0.000 0.933 103 R N 1.690 122.153 120.500 -0.062 0.000 2.673 103 R HA 0.584 4.923 4.340 -0.001 0.000 0.281 103 R C -0.515 175.670 176.300 -0.192 0.000 0.991 103 R CA -0.724 55.248 56.100 -0.213 0.000 0.896 103 R CB 1.129 31.207 30.300 -0.370 0.000 1.201 103 R HN 0.397 nan 8.270 nan 0.000 0.457 104 I N -0.777 119.606 120.570 -0.311 0.000 2.525 104 I HA 0.558 4.727 4.170 -0.001 0.000 0.301 104 I C -0.244 175.755 176.117 -0.198 0.000 0.992 104 I CA -0.738 60.403 61.300 -0.266 0.000 1.162 104 I CB 1.588 39.318 38.000 -0.451 0.000 1.332 104 I HN 0.594 nan 8.210 nan 0.000 0.458 105 E N 3.144 123.284 120.200 -0.100 0.000 2.367 105 E HA 0.851 5.201 4.350 -0.001 0.000 0.273 105 E C -1.517 175.079 176.600 -0.006 0.000 0.903 105 E CA -1.433 54.933 56.400 -0.056 0.000 0.764 105 E CB 2.064 31.734 29.700 -0.051 0.000 1.252 105 E HN 0.790 nan 8.360 nan 0.000 0.446 106 A N 2.072 124.903 122.820 0.019 0.000 2.310 106 A HA 0.496 4.815 4.320 -0.001 0.000 0.299 106 A C -0.385 177.227 177.584 0.048 0.000 1.147 106 A CA -0.372 51.690 52.037 0.042 0.000 0.818 106 A CB 0.595 19.628 19.000 0.055 0.000 1.096 106 A HN 0.657 nan 8.150 nan 0.000 0.495 107 E N 0.989 121.219 120.200 0.049 0.000 2.429 107 E HA 0.445 4.794 4.350 -0.001 0.000 0.276 107 E C -1.452 175.173 176.600 0.041 0.000 0.953 107 E CA -0.667 55.761 56.400 0.046 0.000 0.787 107 E CB 2.102 31.828 29.700 0.043 0.000 1.307 107 E HN 0.583 nan 8.360 nan 0.000 0.458 108 I N 1.553 122.143 120.570 0.034 0.000 2.336 108 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 108 I C -0.219 175.915 176.117 0.028 0.000 0.991 108 I CA -0.338 60.981 61.300 0.032 0.000 1.227 108 I CB 1.359 39.372 38.000 0.022 0.000 1.366 108 I HN 0.462 nan 8.210 nan 0.000 0.466 109 A N 7.860 130.701 122.820 0.035 0.000 2.312 109 A HA 0.849 5.168 4.320 -0.001 0.000 0.326 109 A C -0.728 176.884 177.584 0.046 0.000 1.172 109 A CA -0.496 51.557 52.037 0.027 0.000 0.821 109 A CB 0.741 19.759 19.000 0.030 0.000 1.166 109 A HN 0.677 nan 8.150 nan 0.000 0.493 110 L N 2.116 123.359 121.223 0.033 0.000 2.346 110 L HA 0.654 4.993 4.340 -0.001 0.000 0.274 110 L C -0.783 176.124 176.870 0.063 0.000 1.007 110 L CA -1.004 53.866 54.840 0.050 0.000 0.818 110 L CB 1.959 44.025 42.059 0.011 0.000 1.284 110 L HN 0.408 nan 8.230 nan 0.000 0.424 111 V N 3.342 123.324 119.914 0.113 0.000 2.555 111 V HA 0.475 4.594 4.120 -0.001 0.000 0.302 111 V C -0.039 176.096 176.094 0.068 0.000 1.038 111 V CA -0.575 61.797 62.300 0.121 0.000 0.887 111 V CB 2.106 34.077 31.823 0.247 0.000 0.991 111 V HN 0.494 nan 8.190 nan 0.000 0.434 112 L N 3.588 124.832 121.223 0.034 0.000 2.322 112 L HA 0.479 4.818 4.340 -0.001 0.000 0.279 112 L C 0.882 177.745 176.870 -0.012 0.000 1.036 112 L CA -0.692 54.145 54.840 -0.005 0.000 0.807 112 L CB 1.310 43.357 42.059 -0.019 0.000 1.226 112 L HN 0.664 nan 8.230 nan 0.000 0.433 113 N N 1.350 120.027 118.700 -0.038 0.000 2.331 113 N HA -0.053 4.686 4.740 -0.001 0.000 0.180 113 N C 0.216 175.708 175.510 -0.029 0.000 1.019 113 N CA 0.614 53.639 53.050 -0.043 0.000 0.881 113 N CB -0.074 38.377 38.487 -0.060 0.000 0.972 113 N HN 0.547 nan 8.380 nan 0.000 0.435 114 R N -0.571 119.911 120.500 -0.029 0.000 2.752 114 R HA 0.326 4.665 4.340 -0.001 0.000 0.271 114 R C -1.787 174.494 176.300 -0.031 0.000 1.026 114 R CA -0.655 55.429 56.100 -0.028 0.000 0.901 114 R CB 0.646 30.928 30.300 -0.030 0.000 1.243 114 R HN -0.248 nan 8.270 nan 0.000 0.463 115 D N 1.206 121.587 120.400 -0.031 0.000 2.423 115 D HA 0.218 4.857 4.640 -0.001 0.000 0.238 115 D C -0.118 176.156 176.300 -0.044 0.000 1.142 115 D CA 0.212 54.190 54.000 -0.037 0.000 0.884 115 D CB 0.766 41.546 40.800 -0.033 0.000 1.199 115 D HN 0.321 nan 8.370 nan 0.000 0.438 116 L N 3.505 124.695 121.223 -0.054 0.000 2.502 116 L HA 0.209 4.548 4.340 -0.001 0.000 0.247 116 L C -1.500 175.330 176.870 -0.068 0.000 1.180 116 L CA -1.253 53.551 54.840 -0.061 0.000 0.956 116 L CB 1.713 43.729 42.059 -0.072 0.000 1.282 116 L HN 0.217 nan 8.230 nan 0.000 0.470 117 P HA -0.022 nan 4.420 nan 0.000 0.227 117 P C 0.639 177.902 177.300 -0.061 0.000 1.161 117 P CA 0.322 63.388 63.100 -0.058 0.000 0.788 117 P CB 0.457 32.131 31.700 -0.044 0.000 0.822 118 A N 0.964 123.750 122.820 -0.056 0.000 2.454 118 A HA 0.296 4.615 4.320 -0.001 0.000 0.260 118 A C 1.451 178.996 177.584 -0.065 0.000 1.106 118 A CA 0.227 52.233 52.037 -0.052 0.000 0.780 118 A CB -0.255 18.722 19.000 -0.039 0.000 1.044 118 A HN 0.259 nan 8.150 nan 0.000 0.498 119 T N -0.846 113.668 114.554 -0.065 0.000 3.118 119 T HA -0.029 4.321 4.350 -0.001 0.000 0.260 119 T C 0.359 175.019 174.700 -0.067 0.000 1.139 119 T CA 1.060 63.111 62.100 -0.080 0.000 1.085 119 T CB -0.210 68.612 68.868 -0.078 0.000 0.934 119 T HN 0.685 nan 8.240 nan 0.000 0.518 120 D N 0.376 120.749 120.400 -0.046 0.000 2.696 120 D HA 0.199 4.838 4.640 -0.001 0.000 0.269 120 D C 0.290 176.580 176.300 -0.017 0.000 1.319 120 D CA -0.853 53.130 54.000 -0.028 0.000 0.826 120 D CB -0.898 39.891 40.800 -0.019 0.000 1.086 120 D HN 0.511 nan 8.370 nan 0.000 0.481 121 I N 2.145 122.699 120.570 -0.027 0.000 2.775 121 I HA -0.015 4.154 4.170 -0.001 0.000 0.290 121 I C 0.362 176.486 176.117 0.011 0.000 1.203 121 I CA 0.496 61.786 61.300 -0.017 0.000 1.433 121 I CB 0.667 38.645 38.000 -0.037 0.000 1.354 121 I HN 0.145 nan 8.210 nan 0.000 0.579 122 T N 3.535 118.106 114.554 0.029 0.000 2.943 122 T HA 0.207 4.557 4.350 -0.001 0.000 0.284 122 T C 0.806 175.568 174.700 0.104 0.000 1.015 122 T CA -0.522 61.624 62.100 0.077 0.000 1.042 122 T CB 1.205 70.121 68.868 0.080 0.000 1.055 122 T HN 0.604 nan 8.240 nan 0.000 0.500 123 F N 2.016 121.958 119.950 -0.013 0.000 2.087 123 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 123 F C 2.341 178.151 175.800 0.018 0.000 1.100 123 F CA 2.708 60.688 58.000 -0.034 0.000 1.226 123 F CB -0.215 38.758 39.000 -0.044 0.000 0.983 123 F HN 0.859 nan 8.300 nan 0.000 0.479 124 D N -0.628 119.939 120.400 0.278 0.000 2.178 124 D HA -0.203 4.436 4.640 -0.001 0.000 0.202 124 D C 1.693 178.066 176.300 0.120 0.000 0.974 124 D CA 1.510 55.654 54.000 0.240 0.000 0.841 124 D CB -0.786 40.131 40.800 0.195 0.000 0.953 124 D HN 0.483 nan 8.370 nan 0.000 0.478 125 E N 0.272 120.508 120.200 0.060 0.000 2.106 125 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 125 E C 2.257 178.848 176.600 -0.016 0.000 0.984 125 E CA 0.261 56.673 56.400 0.020 0.000 0.806 125 E CB -0.070 29.635 29.700 0.009 0.000 0.750 125 E HN 0.178 nan 8.360 nan 0.000 0.458 126 L N -0.051 121.127 121.223 -0.075 0.000 2.083 126 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 126 L C 1.999 178.783 176.870 -0.144 0.000 1.083 126 L CA 1.376 56.128 54.840 -0.146 0.000 0.752 126 L CB -0.245 41.663 42.059 -0.250 0.000 0.899 126 L HN 0.099 nan 8.230 nan 0.000 0.433 127 Y N 0.256 120.437 120.300 -0.197 0.000 2.114 127 Y HA -0.340 4.210 4.550 -0.001 0.000 0.282 127 Y C 2.640 178.479 175.900 -0.101 0.000 1.165 127 Y CA 2.092 60.097 58.100 -0.159 0.000 1.148 127 Y CB -0.669 37.712 38.460 -0.131 0.000 0.972 127 Y HN 0.394 nan 8.280 nan 0.000 0.504 128 N N -0.283 118.478 118.700 0.101 0.000 2.520 128 N HA -0.095 4.644 4.740 -0.001 0.000 0.185 128 N C 1.337 176.843 175.510 -0.007 0.000 1.068 128 N CA 0.774 53.842 53.050 0.031 0.000 0.911 128 N CB 0.007 38.502 38.487 0.013 0.000 0.961 128 N HN 0.349 nan 8.380 nan 0.000 0.446 129 A N 0.129 122.937 122.820 -0.020 0.000 2.267 129 A HA 0.261 4.580 4.320 -0.001 0.000 0.213 129 A C 0.794 178.350 177.584 -0.048 0.000 1.192 129 A CA -0.322 51.691 52.037 -0.041 0.000 0.851 129 A CB 0.185 19.155 19.000 -0.050 0.000 0.881 129 A HN 0.155 nan 8.150 nan 0.000 0.494 130 I N 0.527 121.072 120.570 -0.041 0.000 2.396 130 I HA 0.082 4.251 4.170 -0.001 0.000 0.289 130 I C 1.305 177.373 176.117 -0.082 0.000 1.056 130 I CA -0.013 61.263 61.300 -0.041 0.000 1.365 130 I CB 1.353 39.342 38.000 -0.018 0.000 1.407 130 I HN 0.462 nan 8.210 nan 0.000 0.509 131 E N 5.839 125.974 120.200 -0.109 0.000 2.057 131 E HA 0.022 4.372 4.350 -0.001 0.000 0.190 131 E C -0.476 175.834 176.600 -0.484 0.000 0.969 131 E CA 0.564 56.784 56.400 -0.300 0.000 0.812 131 E CB 0.415 29.971 29.700 -0.240 0.000 0.777 131 E HN 0.573 nan 8.360 nan 0.000 0.455 132 W N 0.126 121.435 121.300 0.015 0.000 3.022 132 W HA 0.451 5.110 4.660 -0.001 0.000 0.335 132 W C -1.262 175.268 176.519 0.018 0.000 1.133 132 W CA -1.152 56.205 57.345 0.020 0.000 1.219 132 W CB 1.921 31.393 29.460 0.019 0.000 1.409 132 W HN -0.187 nan 8.180 nan 0.000 0.507 133 V N 5.799 125.901 119.914 0.313 0.000 2.448 133 V HA 0.814 4.933 4.120 -0.001 0.000 0.295 133 V C -0.919 175.274 176.094 0.165 0.000 1.025 133 V CA -0.731 61.681 62.300 0.187 0.000 0.859 133 V CB 0.921 32.819 31.823 0.125 0.000 0.988 133 V HN 0.536 nan 8.190 nan 0.000 0.431 134 L N 4.031 125.319 121.223 0.109 0.000 2.393 134 L HA 0.837 5.176 4.340 -0.001 0.000 0.260 134 L C -2.892 174.010 176.870 0.053 0.000 1.002 134 L CA -2.109 52.771 54.840 0.067 0.000 0.818 134 L CB 2.299 44.374 42.059 0.028 0.000 1.369 134 L HN 0.370 nan 8.230 nan 0.000 0.412 135 P HA 0.434 nan 4.420 nan 0.000 0.279 135 P C -1.096 176.231 177.300 0.046 0.000 1.239 135 P CA -0.039 63.083 63.100 0.037 0.000 0.789 135 P CB 1.881 33.592 31.700 0.019 0.000 0.933 136 A N 3.240 126.094 122.820 0.057 0.000 2.539 136 A HA 0.727 5.046 4.320 -0.001 0.000 0.296 136 A C -1.180 176.452 177.584 0.080 0.000 1.073 136 A CA -0.814 51.274 52.037 0.085 0.000 0.700 136 A CB 1.159 20.220 19.000 0.102 0.000 1.296 136 A HN 0.455 nan 8.150 nan 0.000 0.405 137 L N 0.932 122.215 121.223 0.100 0.000 2.329 137 L HA 0.560 4.899 4.340 -0.001 0.000 0.279 137 L C 0.130 177.076 176.870 0.127 0.000 1.014 137 L CA -0.347 54.544 54.840 0.085 0.000 0.814 137 L CB 1.872 43.971 42.059 0.066 0.000 1.257 137 L HN 0.823 nan 8.230 nan 0.000 0.424 138 E N 2.136 122.394 120.200 0.096 0.000 2.145 138 E HA 0.338 4.688 4.350 -0.001 0.000 0.270 138 E C -1.356 175.299 176.600 0.093 0.000 0.906 138 E CA -0.676 55.801 56.400 0.128 0.000 0.761 138 E CB 2.018 31.779 29.700 0.103 0.000 1.116 138 E HN 0.299 nan 8.360 nan 0.000 0.408 139 V N 6.092 126.087 119.914 0.136 0.000 2.322 139 V HA 0.092 4.211 4.120 -0.001 0.000 0.258 139 V C 0.455 176.632 176.094 0.138 0.000 1.074 139 V CA -0.560 61.814 62.300 0.123 0.000 0.909 139 V CB 0.239 32.180 31.823 0.196 0.000 1.090 139 V HN 0.461 nan 8.190 nan 0.000 0.486 140 V N 2.722 122.714 119.914 0.131 0.000 2.834 140 V HA 0.994 5.114 4.120 -0.001 0.000 0.301 140 V C 0.617 176.890 176.094 0.298 0.000 1.066 140 V CA 0.043 62.473 62.300 0.216 0.000 1.052 140 V CB 1.204 33.201 31.823 0.290 0.000 1.021 140 V HN 0.778 nan 8.190 nan 0.000 0.480 141 G N 1.019 109.961 108.800 0.237 0.000 2.672 141 G HA2 0.597 4.556 3.960 -0.001 0.000 0.292 141 G HA3 0.597 4.556 3.960 -0.001 0.000 0.292 141 G C -1.267 173.485 174.900 -0.247 0.000 1.375 141 G CA -0.459 44.721 45.100 0.134 0.000 0.890 141 G HN 1.053 nan 8.290 nan 0.000 0.476 142 S N -1.043 114.338 115.700 -0.531 0.000 2.561 142 S HA 0.493 4.962 4.470 -0.001 0.000 0.303 142 S C 0.587 174.917 174.600 -0.451 0.000 1.110 142 S CA -0.675 57.037 58.200 -0.814 0.000 1.034 142 S CB 1.482 63.670 63.200 -1.685 0.000 1.010 142 S HN 0.443 nan 8.310 nan 0.000 0.482 143 R N 2.784 123.084 120.500 -0.334 0.000 2.310 143 R HA 0.417 4.756 4.340 -0.001 0.000 0.202 143 R C -0.291 175.879 176.300 -0.217 0.000 0.933 143 R CA 0.347 56.313 56.100 -0.223 0.000 1.054 143 R CB -0.269 29.930 30.300 -0.168 0.000 0.985 143 R HN 0.575 nan 8.270 nan 0.000 0.489 144 I N 0.605 121.002 120.570 -0.289 0.000 2.377 144 I HA 0.235 4.405 4.170 -0.001 0.000 0.293 144 I C 0.363 176.352 176.117 -0.212 0.000 0.987 144 I CA -0.985 60.179 61.300 -0.227 0.000 1.185 144 I CB 1.399 39.269 38.000 -0.216 0.000 1.341 144 I HN -0.073 nan 8.210 nan 0.000 0.455 145 R N 5.598 126.023 120.500 -0.124 0.000 2.474 145 R HA -0.146 4.193 4.340 -0.001 0.000 0.290 145 R C -0.119 176.159 176.300 -0.038 0.000 0.918 145 R CA 0.880 56.937 56.100 -0.070 0.000 1.130 145 R CB -0.113 30.160 30.300 -0.044 0.000 0.881 145 R HN 0.679 nan 8.270 nan 0.000 0.416 146 D N 3.466 123.872 120.400 0.011 0.000 2.792 146 D HA -0.244 4.396 4.640 -0.001 0.000 0.231 146 D C -0.311 176.111 176.300 0.204 0.000 1.160 146 D CA 1.413 55.472 54.000 0.098 0.000 0.697 146 D CB -0.887 39.953 40.800 0.068 0.000 1.070 146 D HN 0.833 nan 8.370 nan 0.000 0.426 147 W N -0.323 120.958 121.300 -0.031 0.000 4.973 147 W HA -0.280 4.379 4.660 -0.002 0.000 0.350 147 W C 0.896 177.397 176.519 -0.030 0.000 1.280 147 W CA 0.994 58.318 57.345 -0.035 0.000 0.854 147 W CB -2.155 27.284 29.460 -0.035 0.000 2.367 147 W HN 0.204 nan 8.180 nan 0.000 1.511 148 S N 1.104 116.857 115.700 0.089 0.000 3.517 148 S HA 0.426 4.895 4.470 -0.001 0.000 0.284 148 S C -0.230 174.382 174.600 0.019 0.000 1.260 148 S CA -0.306 57.929 58.200 0.058 0.000 0.975 148 S CB -0.373 62.843 63.200 0.027 0.000 1.540 148 S HN 0.158 nan 8.310 nan 0.000 0.506 149 I N 4.280 124.882 120.570 0.053 0.000 2.465 149 I HA 0.468 4.637 4.170 -0.001 0.000 0.291 149 I C -0.239 175.901 176.117 0.038 0.000 1.014 149 I CA -0.220 61.090 61.300 0.018 0.000 1.093 149 I CB 1.908 39.922 38.000 0.023 0.000 1.267 149 I HN 0.496 nan 8.210 nan 0.000 0.431 150 Q N 4.165 123.976 119.800 0.018 0.000 2.333 150 Q HA 0.298 4.637 4.340 -0.001 0.000 0.266 150 Q C 0.684 176.721 176.000 0.062 0.000 1.053 150 Q CA -0.632 55.206 55.803 0.058 0.000 0.890 150 Q CB 0.970 29.744 28.738 0.061 0.000 1.337 150 Q HN 0.630 nan 8.270 nan 0.000 0.474 151 F N 1.067 121.000 119.950 -0.029 0.000 2.063 151 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 151 F C 1.909 177.655 175.800 -0.091 0.000 1.109 151 F CA 1.937 59.909 58.000 -0.047 0.000 1.212 151 F CB -0.284 38.700 39.000 -0.027 0.000 0.973 151 F HN 0.319 nan 8.300 nan 0.000 0.480 152 V N 0.619 120.532 119.914 -0.002 0.000 2.490 152 V HA -0.279 3.841 4.120 -0.001 0.000 0.250 152 V C 2.033 177.996 176.094 -0.218 0.000 1.061 152 V CA 2.320 64.546 62.300 -0.124 0.000 1.064 152 V CB -0.614 31.233 31.823 0.039 0.000 0.670 152 V HN 0.399 nan 8.190 nan 0.000 0.461 153 D N -0.356 119.948 120.400 -0.159 0.000 2.097 153 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 153 D C 2.196 178.356 176.300 -0.233 0.000 0.984 153 D CA 2.036 55.935 54.000 -0.168 0.000 0.826 153 D CB -0.391 40.339 40.800 -0.118 0.000 0.973 153 D HN 0.494 nan 8.370 nan 0.000 0.460 154 T N 1.155 115.553 114.554 -0.259 0.000 2.674 154 T HA -0.112 4.237 4.350 -0.001 0.000 0.265 154 T C 2.394 176.876 174.700 -0.363 0.000 1.039 154 T CA 0.967 62.901 62.100 -0.278 0.000 1.150 154 T CB -0.734 67.994 68.868 -0.234 0.000 0.864 154 T HN -0.047 nan 8.240 nan 0.000 0.427 155 V N 2.267 121.844 119.914 -0.562 0.000 2.252 155 V HA -0.220 3.899 4.120 -0.001 0.000 0.249 155 V C 3.083 178.876 176.094 -0.501 0.000 1.056 155 V CA 1.844 63.711 62.300 -0.722 0.000 1.022 155 V CB -1.460 29.655 31.823 -1.180 0.000 0.641 155 V HN 0.610 nan 8.190 nan 0.000 0.445 156 A N -0.231 122.356 122.820 -0.388 0.000 1.908 156 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 156 A C 1.826 179.297 177.584 -0.189 0.000 1.181 156 A CA 2.040 53.931 52.037 -0.243 0.000 0.627 156 A CB -0.616 18.271 19.000 -0.189 0.000 0.818 156 A HN 0.546 nan 8.150 nan 0.000 0.445 157 D N -0.472 119.805 120.400 -0.205 0.000 2.663 157 D HA 0.032 4.671 4.640 -0.001 0.000 0.243 157 D C 0.334 176.551 176.300 -0.137 0.000 1.218 157 D CA 0.031 53.930 54.000 -0.169 0.000 0.846 157 D CB -1.138 39.538 40.800 -0.206 0.000 1.014 157 D HN 0.317 nan 8.370 nan 0.000 0.476 158 N N 0.876 119.501 118.700 -0.126 0.000 2.725 158 N HA -0.314 4.425 4.740 -0.001 0.000 0.251 158 N C 0.120 175.584 175.510 -0.077 0.000 1.031 158 N CA 0.993 54.001 53.050 -0.071 0.000 0.720 158 N CB -1.479 37.024 38.487 0.027 0.000 0.930 158 N HN 0.319 nan 8.380 nan 0.000 0.543 159 A N -0.606 122.117 122.820 -0.162 0.000 2.783 159 A HA -0.179 4.140 4.320 -0.001 0.000 0.292 159 A C 1.189 178.741 177.584 -0.054 0.000 1.495 159 A CA 1.811 53.770 52.037 -0.129 0.000 0.787 159 A CB -2.100 16.862 19.000 -0.064 0.000 1.017 159 A HN 1.776 nan 8.150 nan 0.000 0.516 160 S N -3.603 112.041 115.700 -0.093 0.000 3.614 160 S HA -0.257 4.213 4.470 -0.001 0.000 0.360 160 S C 0.615 175.230 174.600 0.025 0.000 1.023 160 S CA 0.622 58.774 58.200 -0.080 0.000 1.114 160 S CB -2.716 60.442 63.200 -0.070 0.000 0.907 160 S HN 1.568 nan 8.310 nan 0.000 0.470 161 C N 0.763 120.086 119.300 0.038 0.000 2.652 161 C HA 0.550 5.009 4.460 -0.001 0.000 0.412 161 C C 1.888 176.940 174.990 0.103 0.000 1.294 161 C CA 0.448 59.525 59.018 0.098 0.000 2.127 161 C CB 0.493 28.308 27.740 0.125 0.000 2.691 161 C HN 0.835 nan 8.230 nan 0.000 0.615 162 G N 1.388 110.275 108.800 0.145 0.000 2.477 162 G HA2 0.565 4.524 3.960 -0.001 0.000 0.197 162 G HA3 0.565 4.524 3.960 -0.001 0.000 0.197 162 G C -0.058 174.960 174.900 0.196 0.000 1.860 162 G CA 0.744 45.929 45.100 0.142 0.000 0.714 162 G HN 1.037 nan 8.290 nan 0.000 0.782 163 V N -1.996 118.052 119.914 0.223 0.000 3.167 163 V HA 0.903 5.022 4.120 -0.001 0.000 0.310 163 V C -1.050 175.236 176.094 0.320 0.000 1.207 163 V CA -1.298 61.162 62.300 0.268 0.000 1.059 163 V CB 1.354 33.356 31.823 0.299 0.000 1.079 163 V HN 1.121 nan 8.190 nan 0.000 0.446 164 Y N 0.358 120.770 120.300 0.185 0.000 2.581 164 Y HA 0.910 5.459 4.550 -0.001 0.000 0.345 164 Y C -0.897 175.095 175.900 0.154 0.000 1.036 164 Y CA -1.199 56.981 58.100 0.134 0.000 1.042 164 Y CB 1.738 40.256 38.460 0.097 0.000 1.289 164 Y HN 1.011 nan 8.280 nan 0.000 0.471 165 V N 3.178 123.214 119.914 0.204 0.000 2.709 165 V HA 0.719 4.838 4.120 -0.001 0.000 0.308 165 V C -1.553 174.630 176.094 0.147 0.000 1.062 165 V CA -0.949 61.414 62.300 0.106 0.000 0.901 165 V CB 1.528 33.379 31.823 0.047 0.000 1.003 165 V HN 0.852 nan 8.190 nan 0.000 0.425 166 I N 5.980 126.612 120.570 0.103 0.000 2.404 166 I HA 0.778 4.947 4.170 -0.001 0.000 0.293 166 I C 0.904 177.040 176.117 0.032 0.000 0.992 166 I CA 0.302 61.658 61.300 0.094 0.000 1.149 166 I CB 1.895 39.963 38.000 0.112 0.000 1.315 166 I HN 0.887 nan 8.210 nan 0.000 0.446 167 G N 3.223 112.034 108.800 0.019 0.000 3.019 167 G HA2 0.862 4.822 3.960 -0.001 0.000 0.152 167 G HA3 0.862 4.822 3.960 -0.001 0.000 0.152 167 G C -0.451 174.432 174.900 -0.029 0.000 1.320 167 G CA -0.370 44.725 45.100 -0.010 0.000 1.013 167 G HN 0.823 nan 8.290 nan 0.000 0.593 168 G N -1.577 107.204 108.800 -0.031 0.000 2.559 168 G HA2 0.602 4.561 3.960 -0.001 0.000 0.291 168 G HA3 0.602 4.561 3.960 -0.001 0.000 0.291 168 G C -3.362 171.527 174.900 -0.019 0.000 1.424 168 G CA -0.747 44.330 45.100 -0.038 0.000 0.786 168 G HN 0.499 nan 8.290 nan 0.000 0.485 169 P HA 0.479 nan 4.420 nan 0.000 0.274 169 P C -0.124 177.161 177.300 -0.026 0.000 1.237 169 P CA -0.157 62.930 63.100 -0.022 0.000 0.793 169 P CB 0.996 32.701 31.700 0.009 0.000 0.977 170 A N 2.242 125.001 122.820 -0.102 0.000 2.409 170 A HA 0.308 4.628 4.320 -0.001 0.000 0.262 170 A C -0.048 177.617 177.584 0.135 0.000 1.113 170 A CA -0.058 51.903 52.037 -0.127 0.000 0.790 170 A CB -0.231 18.375 19.000 -0.657 0.000 1.046 170 A HN 0.433 nan 8.150 nan 0.000 0.496 171 Q N 1.629 121.619 119.800 0.316 0.000 2.377 171 Q HA 0.411 4.750 4.340 -0.001 0.000 0.271 171 Q C -0.662 175.579 176.000 0.401 0.000 1.077 171 Q CA -0.934 55.065 55.803 0.327 0.000 0.820 171 Q CB 1.899 30.749 28.738 0.186 0.000 1.347 171 Q HN 0.707 nan 8.270 nan 0.000 0.444 172 R N 1.739 122.374 120.500 0.225 0.000 2.459 172 R HA 0.239 4.578 4.340 -0.001 0.000 0.281 172 R C -1.511 174.826 176.300 0.061 0.000 1.050 172 R CA -1.745 54.373 56.100 0.030 0.000 1.055 172 R CB 0.152 30.417 30.300 -0.059 0.000 1.045 172 R HN 0.410 nan 8.270 nan 0.000 0.495 173 P HA -0.056 nan 4.420 nan 0.000 0.221 173 P C 0.072 177.426 177.300 0.090 0.000 1.150 173 P CA 0.705 63.869 63.100 0.108 0.000 0.800 173 P CB 0.155 31.941 31.700 0.144 0.000 0.787 174 A N 0.349 123.183 122.820 0.024 0.000 2.537 174 A HA 0.390 4.709 4.320 -0.001 0.000 0.260 174 A C 1.583 179.175 177.584 0.013 0.000 1.082 174 A CA 0.745 52.775 52.037 -0.011 0.000 0.765 174 A CB -1.356 17.625 19.000 -0.032 0.000 1.019 174 A HN 0.401 nan 8.150 nan 0.000 0.507 175 G N 1.613 110.417 108.800 0.007 0.000 2.253 175 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.251 175 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.251 175 G C 0.299 175.233 174.900 0.058 0.000 0.998 175 G CA 0.208 45.323 45.100 0.025 0.000 0.621 175 G HN 0.782 nan 8.290 nan 0.000 0.524 176 L N 1.507 122.781 121.223 0.085 0.000 2.455 176 L HA 0.282 4.621 4.340 -0.001 0.000 0.272 176 L C 0.131 177.076 176.870 0.125 0.000 1.174 176 L CA -0.174 54.729 54.840 0.105 0.000 0.869 176 L CB 0.760 42.892 42.059 0.123 0.000 1.130 176 L HN 0.192 nan 8.230 nan 0.000 0.474 177 D N 4.031 124.491 120.400 0.100 0.000 2.393 177 D HA 0.171 4.810 4.640 -0.001 0.000 0.232 177 D C 0.647 176.995 176.300 0.080 0.000 1.192 177 D CA 0.007 54.068 54.000 0.102 0.000 0.882 177 D CB 0.883 41.727 40.800 0.074 0.000 1.038 177 D HN 0.353 nan 8.370 nan 0.000 0.499 178 L N 3.328 124.611 121.223 0.099 0.000 2.529 178 L HA 0.149 4.488 4.340 -0.001 0.000 0.223 178 L C 2.245 178.956 176.870 -0.265 0.000 1.113 178 L CA 0.144 54.961 54.840 -0.039 0.000 0.861 178 L CB 0.117 42.187 42.059 0.019 0.000 1.012 178 L HN 0.331 nan 8.230 nan 0.000 0.461 179 K N 0.756 121.069 120.400 -0.146 0.000 2.099 179 K HA 0.001 4.321 4.320 -0.001 0.000 0.203 179 K C 0.661 177.225 176.600 -0.060 0.000 1.047 179 K CA 0.925 57.119 56.287 -0.155 0.000 0.963 179 K CB 0.264 32.825 32.500 0.102 0.000 0.759 179 K HN 0.192 nan 8.250 nan 0.000 0.451 180 N N 0.658 119.354 118.700 -0.006 0.000 2.451 180 N HA 0.084 4.824 4.740 -0.001 0.000 0.264 180 N C -1.096 174.419 175.510 0.008 0.000 1.167 180 N CA -0.421 52.632 53.050 0.006 0.000 0.898 180 N CB 0.421 38.922 38.487 0.023 0.000 1.176 180 N HN 0.251 nan 8.380 nan 0.000 0.507 181 C N 0.106 119.403 119.300 -0.004 0.000 2.289 181 C HA 0.769 5.229 4.460 -0.001 0.000 0.340 181 C C 1.161 176.162 174.990 0.017 0.000 1.152 181 C CA -1.819 57.206 59.018 0.012 0.000 1.650 181 C CB -1.347 26.400 27.740 0.012 0.000 2.203 181 C HN 0.353 nan 8.230 nan 0.000 0.511 182 A N 6.437 129.273 122.820 0.027 0.000 2.462 182 A HA 0.578 4.898 4.320 -0.001 0.000 0.243 182 A C 0.074 177.687 177.584 0.048 0.000 1.076 182 A CA 0.015 52.072 52.037 0.032 0.000 0.773 182 A CB 0.295 19.312 19.000 0.029 0.000 1.010 182 A HN 1.028 nan 8.150 nan 0.000 0.493 183 M N 2.528 122.159 119.600 0.052 0.000 2.326 183 M HA 0.408 4.888 4.480 -0.001 0.000 0.306 183 M C -1.503 174.842 176.300 0.075 0.000 1.054 183 M CA -0.388 54.955 55.300 0.072 0.000 0.922 183 M CB 1.662 34.302 32.600 0.067 0.000 1.632 183 M HN 0.657 nan 8.290 nan 0.000 0.436 184 K N 5.592 126.052 120.400 0.100 0.000 2.324 184 K HA 0.565 4.885 4.320 -0.001 0.000 0.253 184 K C -1.241 175.445 176.600 0.142 0.000 0.932 184 K CA -0.580 55.764 56.287 0.095 0.000 0.799 184 K CB 3.038 35.575 32.500 0.060 0.000 1.154 184 K HN 0.882 nan 8.250 nan 0.000 0.425 185 M N 1.906 121.584 119.600 0.130 0.000 2.321 185 M HA 0.247 4.727 4.480 -0.001 0.000 0.315 185 M C -0.799 175.596 176.300 0.159 0.000 1.052 185 M CA -0.348 55.053 55.300 0.168 0.000 0.936 185 M CB 1.986 34.688 32.600 0.170 0.000 1.639 185 M HN 0.748 nan 8.290 nan 0.000 0.433 186 T N 1.596 116.248 114.554 0.163 0.000 2.888 186 T HA 0.582 4.931 4.350 -0.001 0.000 0.284 186 T C -0.699 174.004 174.700 0.005 0.000 1.017 186 T CA -0.942 61.206 62.100 0.081 0.000 1.022 186 T CB 1.715 70.615 68.868 0.053 0.000 1.013 186 T HN 0.849 nan 8.240 nan 0.000 0.465 187 R N 2.226 122.640 120.500 -0.145 0.000 2.387 187 R HA 0.312 4.652 4.340 -0.001 0.000 0.314 187 R C -0.281 175.839 176.300 -0.300 0.000 0.958 187 R CA -0.452 55.345 56.100 -0.504 0.000 0.846 187 R CB 0.293 30.214 30.300 -0.632 0.000 1.147 187 R HN 0.821 nan 8.270 nan 0.000 0.447 188 N N 4.182 122.705 118.700 -0.295 0.000 2.708 188 N HA -0.288 4.451 4.740 -0.001 0.000 0.251 188 N C -0.766 174.685 175.510 -0.097 0.000 1.017 188 N CA 1.402 54.356 53.050 -0.161 0.000 0.742 188 N CB -0.881 37.517 38.487 -0.149 0.000 0.943 188 N HN 0.958 nan 8.380 nan 0.000 0.539 189 N N -1.730 116.926 118.700 -0.074 0.000 2.925 189 N HA -0.182 4.557 4.740 -0.001 0.000 0.244 189 N C -0.645 174.847 175.510 -0.029 0.000 1.000 189 N CA 1.607 54.637 53.050 -0.034 0.000 0.895 189 N CB -0.597 37.875 38.487 -0.026 0.000 1.119 189 N HN 0.861 nan 8.380 nan 0.000 0.569 190 E N -0.055 120.121 120.200 -0.040 0.000 2.248 190 E HA 0.398 4.748 4.350 -0.001 0.000 0.267 190 E C -0.604 175.991 176.600 -0.008 0.000 0.877 190 E CA -0.766 55.619 56.400 -0.024 0.000 0.759 190 E CB 2.133 31.816 29.700 -0.029 0.000 1.182 190 E HN 0.027 nan 8.360 nan 0.000 0.418 191 E N 1.936 122.139 120.200 0.006 0.000 2.465 191 E HA 0.005 4.354 4.350 -0.001 0.000 0.260 191 E C 0.455 177.073 176.600 0.031 0.000 0.980 191 E CA 0.343 56.759 56.400 0.026 0.000 0.927 191 E CB 1.100 30.812 29.700 0.019 0.000 0.934 191 E HN 0.567 nan 8.360 nan 0.000 0.459 192 V N 0.344 120.293 119.914 0.058 0.000 3.426 192 V HA 0.325 4.445 4.120 -0.001 0.000 0.271 192 V C 0.283 176.415 176.094 0.063 0.000 1.530 192 V CA -0.082 62.257 62.300 0.064 0.000 1.021 192 V CB 1.013 32.900 31.823 0.106 0.000 0.824 192 V HN 0.357 nan 8.190 nan 0.000 0.432 193 S N 0.213 115.954 115.700 0.069 0.000 2.547 193 S HA 0.790 5.259 4.470 -0.001 0.000 0.270 193 S C -0.788 173.847 174.600 0.058 0.000 1.150 193 S CA 0.437 58.670 58.200 0.055 0.000 0.850 193 S CB 2.029 65.261 63.200 0.054 0.000 1.118 193 S HN 1.499 nan 8.310 nan 0.000 0.461 194 S N 1.694 117.424 115.700 0.050 0.000 2.615 194 S HA 1.007 5.476 4.470 -0.001 0.000 0.269 194 S C -0.036 174.598 174.600 0.055 0.000 1.161 194 S CA -0.122 58.109 58.200 0.052 0.000 0.817 194 S CB 0.984 64.209 63.200 0.042 0.000 1.131 194 S HN 1.867 nan 8.310 nan 0.000 0.467 195 G N 0.312 109.144 108.800 0.052 0.000 2.392 195 G HA2 0.660 4.619 3.960 -0.001 0.000 0.260 195 G HA3 0.660 4.619 3.960 -0.001 0.000 0.260 195 G C -1.991 172.930 174.900 0.034 0.000 1.226 195 G CA -0.375 44.756 45.100 0.051 0.000 0.913 195 G HN 1.282 nan 8.290 nan 0.000 0.483 196 R N -1.627 118.884 120.500 0.019 0.000 2.712 196 R HA 0.571 4.910 4.340 -0.001 0.000 0.272 196 R C 1.020 177.305 176.300 -0.025 0.000 1.032 196 R CA -0.228 55.873 56.100 0.001 0.000 0.874 196 R CB 0.970 31.268 30.300 -0.003 0.000 1.256 196 R HN 1.341 nan 8.270 nan 0.000 0.468 197 G N 0.502 109.276 108.800 -0.043 0.000 2.507 197 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.221 197 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.221 197 G C 1.222 176.065 174.900 -0.095 0.000 1.119 197 G CA 1.312 46.359 45.100 -0.088 0.000 0.751 197 G HN 0.724 nan 8.290 nan 0.000 0.574 198 S N 0.444 116.102 115.700 -0.070 0.000 2.481 198 S HA 0.008 4.477 4.470 -0.001 0.000 0.231 198 S C 1.771 176.315 174.600 -0.093 0.000 0.996 198 S CA 1.157 59.326 58.200 -0.052 0.000 0.942 198 S CB -0.139 63.045 63.200 -0.026 0.000 0.768 198 S HN 0.604 nan 8.310 nan 0.000 0.520 199 E N 0.095 120.209 120.200 -0.144 0.000 2.347 199 E HA -0.005 4.344 4.350 -0.001 0.000 0.196 199 E C 0.347 176.685 176.600 -0.436 0.000 1.008 199 E CA 0.330 56.536 56.400 -0.323 0.000 0.852 199 E CB -0.131 29.350 29.700 -0.365 0.000 0.783 199 E HN 0.525 nan 8.360 nan 0.000 0.505 200 C N 2.222 121.401 119.300 -0.202 0.000 2.225 200 C HA 0.240 4.699 4.460 -0.001 0.000 0.437 200 C C 1.190 176.155 174.990 -0.042 0.000 1.039 200 C CA -0.308 58.648 59.018 -0.103 0.000 1.406 200 C CB -2.242 25.482 27.740 -0.026 0.000 1.548 200 C HN 0.503 nan 8.230 nan 0.000 0.515 201 L N 3.756 124.940 121.223 -0.065 0.000 3.839 201 L HA -0.291 4.049 4.340 -0.001 0.000 0.416 201 L C 1.509 178.389 176.870 0.017 0.000 1.195 201 L CA 1.014 55.838 54.840 -0.025 0.000 0.946 201 L CB -1.548 40.508 42.059 -0.005 0.000 1.891 201 L HN 1.085 nan 8.230 nan 0.000 0.963 202 G N -1.308 107.490 108.800 -0.004 0.000 2.320 202 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.242 202 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.242 202 G C 0.107 175.081 174.900 0.123 0.000 1.033 202 G CA 0.576 45.697 45.100 0.035 0.000 0.620 202 G HN 0.783 nan 8.290 nan 0.000 0.517 203 H N -0.524 118.565 119.070 0.032 0.000 3.136 203 H HA 0.275 4.830 4.556 -0.001 0.000 0.313 203 H C -2.560 172.820 175.328 0.086 0.000 1.103 203 H CA -0.165 55.932 56.048 0.082 0.000 1.437 203 H CB 1.425 31.281 29.762 0.157 0.000 2.063 203 H HN -0.041 nan 8.280 nan 0.000 0.495 204 P HA -0.078 nan 4.420 nan 0.000 0.217 204 P C 1.732 179.136 177.300 0.173 0.000 1.148 204 P CA 1.083 64.237 63.100 0.091 0.000 0.828 204 P CB 0.322 32.013 31.700 -0.015 0.000 0.783 205 L N -1.457 119.968 121.223 0.337 0.000 2.376 205 L HA -0.093 4.247 4.340 -0.001 0.000 0.219 205 L C 1.883 178.802 176.870 0.081 0.000 1.133 205 L CA 0.884 55.720 54.840 -0.006 0.000 0.816 205 L CB -0.822 40.891 42.059 -0.577 0.000 0.933 205 L HN 0.040 nan 8.230 nan 0.000 0.449 206 N N 0.851 119.721 118.700 0.284 0.000 2.142 206 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 206 N C 1.984 177.619 175.510 0.209 0.000 1.023 206 N CA 1.483 54.687 53.050 0.257 0.000 0.852 206 N CB -0.153 38.468 38.487 0.224 0.000 0.998 206 N HN 0.291 nan 8.380 nan 0.000 0.424 207 A N 1.091 124.012 122.820 0.168 0.000 1.902 207 A HA 0.017 4.336 4.320 -0.001 0.000 0.217 207 A C 2.374 180.091 177.584 0.222 0.000 1.181 207 A CA 1.948 54.090 52.037 0.174 0.000 0.623 207 A CB -0.869 18.196 19.000 0.108 0.000 0.818 207 A HN 0.307 nan 8.150 nan 0.000 0.443 208 A N -0.614 122.278 122.820 0.121 0.000 1.902 208 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 208 A C 2.251 179.868 177.584 0.055 0.000 1.181 208 A CA 1.854 53.927 52.037 0.060 0.000 0.623 208 A CB -0.925 18.057 19.000 -0.030 0.000 0.818 208 A HN 0.380 nan 8.150 nan 0.000 0.443 209 V N -2.056 117.901 119.914 0.071 0.000 2.270 209 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 209 V C 2.175 178.331 176.094 0.102 0.000 1.043 209 V CA 1.909 64.246 62.300 0.062 0.000 1.014 209 V CB -1.021 30.862 31.823 0.101 0.000 0.645 209 V HN 0.871 nan 8.190 nan 0.000 0.447 210 W N 0.513 121.823 121.300 0.017 0.000 2.318 210 W HA -0.295 4.364 4.660 -0.001 0.000 0.313 210 W C 2.218 178.736 176.519 -0.001 0.000 1.221 210 W CA 2.277 59.637 57.345 0.024 0.000 1.266 210 W CB -0.403 29.090 29.460 0.054 0.000 1.150 210 W HN 0.235 nan 8.180 nan 0.000 0.496 211 L N 1.564 122.884 121.223 0.162 0.000 2.017 211 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 211 L C 2.537 179.238 176.870 -0.282 0.000 1.073 211 L CA 2.889 57.665 54.840 -0.108 0.000 0.745 211 L CB -1.531 40.597 42.059 0.115 0.000 0.894 211 L HN 0.078 nan 8.230 nan 0.000 0.432 212 A N -0.386 122.337 122.820 -0.162 0.000 1.908 212 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 212 A C 2.431 179.886 177.584 -0.216 0.000 1.181 212 A CA 2.045 53.981 52.037 -0.168 0.000 0.627 212 A CB -0.580 18.355 19.000 -0.107 0.000 0.818 212 A HN 0.534 nan 8.150 nan 0.000 0.445 213 R N -0.767 119.588 120.500 -0.242 0.000 2.062 213 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 213 R C 2.295 178.391 176.300 -0.340 0.000 1.136 213 R CA 1.269 57.218 56.100 -0.252 0.000 0.948 213 R CB -0.290 29.873 30.300 -0.227 0.000 0.845 213 R HN 0.308 nan 8.270 nan 0.000 0.430 214 K N 0.404 120.478 120.400 -0.544 0.000 2.034 214 K HA -0.163 4.156 4.320 -0.001 0.000 0.214 214 K C 2.061 178.398 176.600 -0.439 0.000 1.051 214 K CA 1.549 57.489 56.287 -0.577 0.000 0.931 214 K CB -0.180 31.780 32.500 -0.900 0.000 0.715 214 K HN 0.134 nan 8.250 nan 0.000 0.446 215 M N 0.008 119.330 119.600 -0.462 0.000 2.108 215 M HA -0.129 4.351 4.480 -0.001 0.000 0.261 215 M C 2.342 178.492 176.300 -0.249 0.000 1.066 215 M CA 1.517 56.587 55.300 -0.384 0.000 1.107 215 M CB -1.301 31.081 32.600 -0.363 0.000 1.356 215 M HN 0.122 nan 8.290 nan 0.000 0.406 216 A N 0.287 122.976 122.820 -0.218 0.000 1.902 216 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 216 A C 2.410 179.910 177.584 -0.140 0.000 1.181 216 A CA 2.348 54.292 52.037 -0.154 0.000 0.623 216 A CB -0.883 18.037 19.000 -0.135 0.000 0.818 216 A HN 0.608 nan 8.150 nan 0.000 0.443 217 S N -1.186 114.416 115.700 -0.164 0.000 2.461 217 S HA 0.036 4.505 4.470 -0.001 0.000 0.228 217 S C 1.378 175.903 174.600 -0.126 0.000 1.005 217 S CA 0.935 59.055 58.200 -0.133 0.000 0.942 217 S CB -0.253 62.864 63.200 -0.139 0.000 0.776 217 S HN 0.175 nan 8.310 nan 0.000 0.514 218 L N 1.749 122.880 121.223 -0.153 0.000 2.599 218 L HA 0.381 4.721 4.340 -0.001 0.000 0.230 218 L C 1.883 178.691 176.870 -0.102 0.000 1.141 218 L CA 0.761 55.522 54.840 -0.131 0.000 0.877 218 L CB -1.107 40.859 42.059 -0.155 0.000 1.009 218 L HN 0.614 nan 8.230 nan 0.000 0.447 219 G N -0.066 108.676 108.800 -0.096 0.000 2.153 219 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.252 219 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.252 219 G C 0.366 175.227 174.900 -0.064 0.000 0.994 219 G CA 0.339 45.397 45.100 -0.071 0.000 0.698 219 G HN 0.509 nan 8.290 nan 0.000 0.521 220 E N 0.628 120.776 120.200 -0.088 0.000 3.406 220 E HA 0.296 4.645 4.350 -0.001 0.000 0.210 220 E C -2.729 173.804 176.600 -0.112 0.000 1.167 220 E CA -1.974 54.379 56.400 -0.079 0.000 1.132 220 E CB 1.275 30.938 29.700 -0.063 0.000 1.309 220 E HN 0.286 nan 8.360 nan 0.000 0.424 221 P HA -0.044 nan 4.420 nan 0.000 0.267 221 P C 0.054 177.293 177.300 -0.101 0.000 1.200 221 P CA -0.028 63.008 63.100 -0.107 0.000 0.772 221 P CB 0.681 32.333 31.700 -0.080 0.000 0.855 222 L N 3.000 124.154 121.223 -0.114 0.000 2.540 222 L HA 0.052 4.391 4.340 -0.001 0.000 0.276 222 L C 1.394 178.224 176.870 -0.067 0.000 1.212 222 L CA 0.416 55.199 54.840 -0.096 0.000 0.893 222 L CB -0.146 41.853 42.059 -0.100 0.000 1.138 222 L HN 0.306 nan 8.230 nan 0.000 0.491 223 R N 1.226 121.695 120.500 -0.052 0.000 2.536 223 R HA 0.260 4.599 4.340 -0.001 0.000 0.279 223 R C 0.061 176.345 176.300 -0.026 0.000 1.001 223 R CA -0.730 55.349 56.100 -0.035 0.000 1.027 223 R CB 1.379 31.664 30.300 -0.026 0.000 1.096 223 R HN 0.584 nan 8.270 nan 0.000 0.502 224 T N -0.407 114.135 114.554 -0.019 0.000 2.933 224 T HA 0.132 4.481 4.350 -0.001 0.000 0.306 224 T C 1.270 175.972 174.700 0.004 0.000 1.045 224 T CA 1.395 63.489 62.100 -0.010 0.000 1.143 224 T CB 0.207 69.070 68.868 -0.008 0.000 1.003 224 T HN 0.800 nan 8.240 nan 0.000 0.540 225 G N 3.788 112.599 108.800 0.017 0.000 2.241 225 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.244 225 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.244 225 G C -0.028 174.892 174.900 0.035 0.000 0.998 225 G CA 0.128 45.251 45.100 0.038 0.000 0.621 225 G HN 0.839 nan 8.290 nan 0.000 0.519 226 D N 0.285 120.691 120.400 0.010 0.000 2.449 226 D HA 0.408 5.047 4.640 -0.001 0.000 0.236 226 D C 0.592 176.894 176.300 0.004 0.000 1.149 226 D CA 0.171 54.168 54.000 -0.004 0.000 0.878 226 D CB 1.140 41.921 40.800 -0.031 0.000 1.198 226 D HN 0.453 nan 8.370 nan 0.000 0.446 227 I N 1.968 122.532 120.570 -0.010 0.000 2.437 227 I HA 0.361 4.530 4.170 -0.001 0.000 0.298 227 I C -0.753 175.327 176.117 -0.062 0.000 0.984 227 I CA -0.625 60.662 61.300 -0.020 0.000 1.214 227 I CB 0.748 38.739 38.000 -0.015 0.000 1.365 227 I HN 0.206 nan 8.210 nan 0.000 0.469 228 I N 7.955 128.495 120.570 -0.049 0.000 2.418 228 I HA 0.296 4.465 4.170 -0.001 0.000 0.287 228 I C -0.842 175.245 176.117 -0.050 0.000 1.008 228 I CA -0.573 60.699 61.300 -0.047 0.000 1.104 228 I CB 1.668 39.656 38.000 -0.020 0.000 1.264 228 I HN 0.386 nan 8.210 nan 0.000 0.438 229 L N 5.981 127.162 121.223 -0.071 0.000 2.278 229 L HA 0.240 4.579 4.340 -0.001 0.000 0.287 229 L C 1.360 178.238 176.870 0.013 0.000 1.072 229 L CA -0.228 54.583 54.840 -0.049 0.000 0.819 229 L CB 1.182 43.185 42.059 -0.093 0.000 1.176 229 L HN 0.700 nan 8.230 nan 0.000 0.435 230 T N -1.149 113.420 114.554 0.026 0.000 3.129 230 T HA 0.367 4.716 4.350 -0.001 0.000 0.251 230 T C 0.776 175.510 174.700 0.058 0.000 1.117 230 T CA 0.192 62.321 62.100 0.048 0.000 1.034 230 T CB 0.137 69.029 68.868 0.040 0.000 0.968 230 T HN 0.878 nan 8.240 nan 0.000 0.526 231 G N 0.499 109.333 108.800 0.057 0.000 2.515 231 G HA2 0.396 4.355 3.960 -0.001 0.000 0.686 231 G HA3 0.396 4.355 3.960 -0.001 0.000 0.686 231 G C -0.379 174.573 174.900 0.088 0.000 1.274 231 G CA -0.675 44.469 45.100 0.073 0.000 0.874 231 G HN 0.880 nan 8.290 nan 0.000 0.631 232 A N -0.059 122.829 122.820 0.113 0.000 2.488 232 A HA 0.597 4.916 4.320 -0.001 0.000 0.249 232 A C 1.537 179.268 177.584 0.245 0.000 1.083 232 A CA 0.498 52.607 52.037 0.121 0.000 0.768 232 A CB 0.220 19.226 19.000 0.010 0.000 1.017 232 A HN 1.294 nan 8.150 nan 0.000 0.496 233 L N 2.235 123.547 121.223 0.148 0.000 2.446 233 L HA 0.246 4.585 4.340 -0.001 0.000 0.219 233 L C 1.317 178.285 176.870 0.163 0.000 1.116 233 L CA 0.866 55.781 54.840 0.125 0.000 0.844 233 L CB -0.139 41.961 42.059 0.069 0.000 0.970 233 L HN 0.840 nan 8.230 nan 0.000 0.457 234 G N -1.447 107.447 108.800 0.157 0.000 2.649 234 G HA2 0.469 4.428 3.960 -0.001 0.000 0.290 234 G HA3 0.469 4.428 3.960 -0.001 0.000 0.290 234 G C -3.005 171.896 174.900 0.001 0.000 1.426 234 G CA -0.828 44.348 45.100 0.128 0.000 0.794 234 G HN -0.352 nan 8.290 nan 0.000 0.483 235 P HA 0.232 nan 4.420 nan 0.000 0.268 235 P C 0.551 177.785 177.300 -0.111 0.000 1.205 235 P CA -0.148 62.880 63.100 -0.122 0.000 0.771 235 P CB 0.526 32.180 31.700 -0.078 0.000 0.858 236 M N 2.449 121.950 119.600 -0.164 0.000 2.226 236 M HA 0.475 4.954 4.480 -0.001 0.000 0.324 236 M C -0.206 175.992 176.300 -0.170 0.000 1.112 236 M CA -0.485 54.710 55.300 -0.176 0.000 1.176 236 M CB 0.664 33.121 32.600 -0.237 0.000 1.430 236 M HN 0.163 nan 8.290 nan 0.000 0.462 237 V N 0.083 119.897 119.914 -0.166 0.000 2.962 237 V HA 0.923 5.043 4.120 -0.001 0.000 0.313 237 V C -0.403 175.601 176.094 -0.150 0.000 1.099 237 V CA -0.656 61.578 62.300 -0.111 0.000 0.971 237 V CB 1.530 33.369 31.823 0.026 0.000 1.028 237 V HN 1.218 nan 8.190 nan 0.000 0.430 238 A N 3.459 126.220 122.820 -0.097 0.000 2.425 238 A HA 0.660 4.979 4.320 -0.001 0.000 0.249 238 A C -0.065 177.518 177.584 -0.001 0.000 1.084 238 A CA -0.234 51.747 52.037 -0.093 0.000 0.781 238 A CB 0.488 19.448 19.000 -0.066 0.000 1.019 238 A HN 1.457 nan 8.150 nan 0.000 0.490 239 V N 3.618 123.492 119.914 -0.067 0.000 2.439 239 V HA 0.235 4.354 4.120 -0.001 0.000 0.282 239 V C 0.083 176.235 176.094 0.097 0.000 1.039 239 V CA -0.409 61.855 62.300 -0.061 0.000 0.913 239 V CB 0.980 32.501 31.823 -0.503 0.000 0.983 239 V HN 1.008 nan 8.190 nan 0.000 0.460 240 N N 2.121 120.859 118.700 0.064 0.000 2.362 240 N HA 0.718 5.457 4.740 -0.001 0.000 0.299 240 N C -0.193 175.113 175.510 -0.340 0.000 1.170 240 N CA -0.686 52.315 53.050 -0.083 0.000 0.825 240 N CB 1.404 39.833 38.487 -0.097 0.000 1.299 240 N HN 0.852 nan 8.380 nan 0.000 0.502 241 A N 0.432 122.675 122.820 -0.962 0.000 2.587 241 A HA 0.345 4.664 4.320 -0.001 0.000 0.235 241 A C 1.520 178.942 177.584 -0.270 0.000 1.044 241 A CA 0.967 52.495 52.037 -0.849 0.000 0.754 241 A CB -1.103 17.387 19.000 -0.852 0.000 0.968 241 A HN 1.049 nan 8.150 nan 0.000 0.509 242 G N 1.949 110.705 108.800 -0.072 0.000 2.212 242 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.266 242 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.266 242 G C 0.048 174.968 174.900 0.034 0.000 0.978 242 G CA 0.454 45.551 45.100 -0.005 0.000 0.632 242 G HN 0.914 nan 8.290 nan 0.000 0.537 243 D N 0.353 120.789 120.400 0.060 0.000 2.488 243 D HA 0.345 4.984 4.640 -0.001 0.000 0.238 243 D C 0.802 177.173 176.300 0.118 0.000 1.138 243 D CA 0.309 54.316 54.000 0.012 0.000 0.873 243 D CB 0.590 41.399 40.800 0.015 0.000 1.183 243 D HN 0.470 nan 8.370 nan 0.000 0.458 244 R N 2.858 123.306 120.500 -0.086 0.000 2.310 244 R HA 0.321 4.661 4.340 -0.001 0.000 0.324 244 R C -1.193 175.010 176.300 -0.160 0.000 0.955 244 R CA -0.545 55.548 56.100 -0.011 0.000 0.830 244 R CB 0.350 30.638 30.300 -0.020 0.000 1.154 244 R HN 0.194 nan 8.270 nan 0.000 0.458 245 F N 2.018 122.044 119.950 0.126 0.000 2.450 245 F HA 0.360 4.887 4.527 -0.001 0.000 0.332 245 F C 0.197 176.035 175.800 0.064 0.000 1.093 245 F CA -0.462 57.602 58.000 0.106 0.000 1.003 245 F CB 1.961 41.054 39.000 0.156 0.000 1.151 245 F HN 0.497 nan 8.300 nan 0.000 0.474 246 E N 1.906 122.245 120.200 0.232 0.000 2.278 246 E HA 0.732 5.082 4.350 -0.001 0.000 0.272 246 E C -1.856 174.832 176.600 0.145 0.000 0.890 246 E CA -0.752 55.727 56.400 0.132 0.000 0.770 246 E CB 1.650 31.403 29.700 0.089 0.000 1.212 246 E HN 0.713 nan 8.360 nan 0.000 0.415 247 A N 4.464 127.319 122.820 0.059 0.000 2.350 247 A HA 0.587 4.906 4.320 -0.001 0.000 0.324 247 A C -1.249 176.303 177.584 -0.053 0.000 1.118 247 A CA -0.620 51.466 52.037 0.082 0.000 0.783 247 A CB 0.951 20.000 19.000 0.081 0.000 1.236 247 A HN 0.724 nan 8.150 nan 0.000 0.457 248 H N 1.613 120.715 119.070 0.054 0.000 2.505 248 H HA 0.464 5.019 4.556 -0.001 0.000 0.338 248 H C -1.224 174.128 175.328 0.040 0.000 1.057 248 H CA -0.193 55.881 56.048 0.043 0.000 1.202 248 H CB 1.648 31.431 29.762 0.036 0.000 1.466 248 H HN 0.494 nan 8.280 nan 0.000 0.499 249 I N 2.546 123.187 120.570 0.119 0.000 2.382 249 I HA 0.052 4.221 4.170 -0.001 0.000 0.285 249 I C 0.598 176.765 176.117 0.084 0.000 1.007 249 I CA -0.400 60.952 61.300 0.086 0.000 1.142 249 I CB 1.757 39.791 38.000 0.057 0.000 1.289 249 I HN 0.453 nan 8.210 nan 0.000 0.453 250 E N 5.091 125.337 120.200 0.076 0.000 2.480 250 E HA 0.071 4.420 4.350 -0.001 0.000 0.258 250 E C 1.186 177.820 176.600 0.057 0.000 0.984 250 E CA 1.142 57.581 56.400 0.066 0.000 0.930 250 E CB 0.491 30.221 29.700 0.050 0.000 0.936 250 E HN 0.949 nan 8.360 nan 0.000 0.466 251 G N 3.877 112.713 108.800 0.059 0.000 2.205 251 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.261 251 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.261 251 G C 0.727 175.664 174.900 0.062 0.000 0.980 251 G CA 0.558 45.693 45.100 0.057 0.000 0.632 251 G HN 0.604 nan 8.290 nan 0.000 0.533 252 I N -0.631 119.976 120.570 0.061 0.000 3.570 252 I HA 0.573 4.742 4.170 -0.001 0.000 0.270 252 I C 1.569 177.718 176.117 0.052 0.000 1.162 252 I CA 1.128 62.464 61.300 0.061 0.000 1.413 252 I CB 0.810 38.844 38.000 0.057 0.000 1.437 252 I HN 0.740 nan 8.210 nan 0.000 0.457 253 G N 0.212 109.040 108.800 0.046 0.000 2.373 253 G HA2 0.296 4.255 3.960 -0.001 0.000 0.250 253 G HA3 0.296 4.255 3.960 -0.001 0.000 0.250 253 G C -1.396 173.497 174.900 -0.012 0.000 1.304 253 G CA 0.088 45.203 45.100 0.025 0.000 0.948 253 G HN 0.357 nan 8.290 nan 0.000 0.474 254 S N -1.555 114.103 115.700 -0.071 0.000 2.579 254 S HA 0.852 5.321 4.470 -0.001 0.000 0.272 254 S C -0.969 173.558 174.600 -0.121 0.000 1.141 254 S CA -0.068 58.021 58.200 -0.185 0.000 0.843 254 S CB 1.802 64.724 63.200 -0.463 0.000 1.122 254 S HN 1.937 nan 8.310 nan 0.000 0.468 255 V N -0.389 119.458 119.914 -0.111 0.000 2.876 255 V HA 1.009 5.128 4.120 -0.001 0.000 0.312 255 V C -0.055 176.020 176.094 -0.031 0.000 1.085 255 V CA -0.654 61.619 62.300 -0.044 0.000 0.945 255 V CB 1.075 32.901 31.823 0.004 0.000 1.017 255 V HN 1.516 nan 8.190 nan 0.000 0.428 256 A N 1.967 124.782 122.820 -0.009 0.000 2.475 256 A HA 1.069 5.388 4.320 -0.001 0.000 0.301 256 A C -0.485 177.107 177.584 0.013 0.000 1.059 256 A CA -0.215 51.835 52.037 0.020 0.000 0.710 256 A CB 1.998 21.000 19.000 0.005 0.000 1.288 256 A HN 2.212 nan 8.150 nan 0.000 0.408 257 A N 0.702 123.546 122.820 0.040 0.000 2.520 257 A HA 0.854 5.173 4.320 -0.001 0.000 0.298 257 A C -0.533 177.032 177.584 -0.032 0.000 1.051 257 A CA -0.420 51.574 52.037 -0.071 0.000 0.690 257 A CB 1.415 20.316 19.000 -0.165 0.000 1.281 257 A HN 1.019 nan 8.150 nan 0.000 0.402 258 T N 1.360 115.815 114.554 -0.165 0.000 2.841 258 T HA 0.652 5.001 4.350 -0.001 0.000 0.283 258 T C -0.884 173.684 174.700 -0.220 0.000 1.000 258 T CA -0.054 62.013 62.100 -0.056 0.000 0.977 258 T CB 0.651 69.506 68.868 -0.023 0.000 0.979 258 T HN 0.344 nan 8.240 nan 0.000 0.446 259 F N 1.985 121.981 119.950 0.078 0.000 2.422 259 F HA 0.487 5.014 4.527 -0.001 0.000 0.333 259 F C 1.502 177.338 175.800 0.060 0.000 1.095 259 F CA -0.715 57.343 58.000 0.096 0.000 1.038 259 F CB 1.372 40.503 39.000 0.219 0.000 1.156 259 F HN 0.681 nan 8.300 nan 0.000 0.483 260 S N 1.411 117.241 115.700 0.217 0.000 2.562 260 S HA 0.464 4.933 4.470 -0.001 0.000 0.256 260 S C 0.125 174.790 174.600 0.108 0.000 1.248 260 S CA -0.673 57.606 58.200 0.131 0.000 0.988 260 S CB 0.440 63.709 63.200 0.114 0.000 1.035 260 S HN 0.536 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.739 115.700 0.064 0.000 2.498 261 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 261 S CA 0.000 58.204 58.200 0.006 0.000 1.107 261 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517