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_T 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 0.000 176.896 176.870 0.044 0.000 1.165 0 L CA 0.000 54.865 54.840 0.042 0.000 0.813 0 L CB 0.000 42.081 42.059 0.036 0.000 0.961 1 M N 0.432 120.055 119.600 0.038 0.000 2.086 1 M HA -0.051 4.429 4.480 -0.000 0.000 0.261 1 M C 2.086 178.419 176.300 0.054 0.000 1.067 1 M CA 2.567 57.890 55.300 0.039 0.000 1.116 1 M CB -1.125 31.493 32.600 0.030 0.000 1.348 1 M HN 0.461 nan 8.290 nan 0.000 0.407 2 T N -3.145 111.438 114.554 0.049 0.000 3.129 2 T HA 0.040 4.390 4.350 -0.000 0.000 0.251 2 T C 1.579 176.312 174.700 0.055 0.000 1.117 2 T CA 0.339 62.468 62.100 0.049 0.000 1.034 2 T CB -0.003 68.886 68.868 0.035 0.000 0.968 2 T HN 0.333 nan 8.240 nan 0.000 0.526 3 K N 1.020 121.460 120.400 0.068 0.000 2.057 3 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 3 K C 2.261 178.910 176.600 0.082 0.000 1.049 3 K CA 1.595 57.924 56.287 0.069 0.000 0.931 3 K CB -0.323 32.220 32.500 0.071 0.000 0.714 3 K HN 0.502 nan 8.250 nan 0.000 0.440 4 H N 0.108 119.187 119.070 0.015 0.000 2.353 4 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 4 H C 1.510 176.842 175.328 0.006 0.000 1.090 4 H CA 2.501 58.555 56.048 0.011 0.000 1.327 4 H CB -0.342 29.425 29.762 0.008 0.000 1.383 4 H HN 0.235 nan 8.280 nan 0.000 0.508 5 T N 0.952 115.472 114.554 -0.055 0.000 2.746 5 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 5 T C 1.966 176.602 174.700 -0.107 0.000 1.039 5 T CA 1.206 63.243 62.100 -0.105 0.000 1.142 5 T CB -0.277 68.582 68.868 -0.015 0.000 0.866 5 T HN 0.101 nan 8.240 nan 0.000 0.444 6 L N 1.379 122.569 121.223 -0.055 0.000 2.017 6 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 6 L C 2.636 179.469 176.870 -0.062 0.000 1.073 6 L CA 1.554 56.371 54.840 -0.039 0.000 0.745 6 L CB -1.030 41.030 42.059 0.002 0.000 0.894 6 L HN 0.209 nan 8.230 nan 0.000 0.432 7 E N -0.484 119.671 120.200 -0.075 0.000 2.085 7 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 7 E C 2.133 178.654 176.600 -0.132 0.000 0.994 7 E CA 1.208 57.556 56.400 -0.085 0.000 0.801 7 E CB -0.174 29.486 29.700 -0.067 0.000 0.743 7 E HN 0.628 nan 8.360 nan 0.000 0.453 8 Q N 0.205 119.882 119.800 -0.205 0.000 2.050 8 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 8 Q C 2.539 178.463 176.000 -0.126 0.000 0.980 8 Q CA 0.993 56.683 55.803 -0.189 0.000 0.840 8 Q CB -0.126 28.467 28.738 -0.242 0.000 0.898 8 Q HN 0.275 nan 8.270 nan 0.000 0.424 9 L N 0.023 121.180 121.223 -0.110 0.000 2.056 9 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 9 L C 2.539 179.354 176.870 -0.092 0.000 1.078 9 L CA 0.846 55.631 54.840 -0.091 0.000 0.749 9 L CB -0.657 41.355 42.059 -0.078 0.000 0.901 9 L HN 0.214 nan 8.230 nan 0.000 0.433 10 A N 0.300 123.067 122.820 -0.090 0.000 1.908 10 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 10 A C 2.542 180.053 177.584 -0.121 0.000 1.181 10 A CA 1.946 53.927 52.037 -0.093 0.000 0.627 10 A CB -0.729 18.226 19.000 -0.075 0.000 0.818 10 A HN 0.411 nan 8.150 nan 0.000 0.445 11 A N -0.190 122.555 122.820 -0.124 0.000 1.933 11 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 11 A C 1.770 179.286 177.584 -0.112 0.000 1.175 11 A CA 1.845 53.802 52.037 -0.134 0.000 0.628 11 A CB -0.576 18.356 19.000 -0.112 0.000 0.814 11 A HN 0.470 nan 8.150 nan 0.000 0.444 12 D N -0.201 120.140 120.400 -0.098 0.000 2.123 12 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 12 D C 1.753 177.998 176.300 -0.091 0.000 0.992 12 D CA 0.937 54.885 54.000 -0.086 0.000 0.833 12 D CB -0.303 40.449 40.800 -0.080 0.000 0.954 12 D HN 0.246 nan 8.370 nan 0.000 0.455 13 L N 0.903 122.067 121.223 -0.100 0.000 2.083 13 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 13 L C 2.360 179.168 176.870 -0.102 0.000 1.083 13 L CA 1.349 56.127 54.840 -0.103 0.000 0.752 13 L CB -0.602 41.394 42.059 -0.104 0.000 0.899 13 L HN -0.020 nan 8.230 nan 0.000 0.433 14 R N -1.097 119.333 120.500 -0.117 0.000 2.075 14 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 14 R C 2.331 178.573 176.300 -0.098 0.000 1.126 14 R CA 1.262 57.287 56.100 -0.125 0.000 0.963 14 R CB -0.260 29.924 30.300 -0.194 0.000 0.858 14 R HN 0.269 nan 8.270 nan 0.000 0.435 15 R N 0.639 121.084 120.500 -0.091 0.000 2.092 15 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 15 R C 2.183 178.445 176.300 -0.063 0.000 1.119 15 R CA 1.368 57.427 56.100 -0.070 0.000 0.970 15 R CB -0.215 30.048 30.300 -0.063 0.000 0.864 15 R HN 0.196 nan 8.270 nan 0.000 0.440 16 A N 0.811 123.588 122.820 -0.072 0.000 1.892 16 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 16 A C 2.359 179.902 177.584 -0.069 0.000 1.188 16 A CA 1.999 53.993 52.037 -0.072 0.000 0.631 16 A CB -0.930 18.017 19.000 -0.088 0.000 0.822 16 A HN 0.552 nan 8.150 nan 0.000 0.447 17 A N -0.523 122.254 122.820 -0.071 0.000 1.873 17 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 17 A C 1.907 179.462 177.584 -0.047 0.000 1.186 17 A CA 1.617 53.617 52.037 -0.061 0.000 0.616 17 A CB -0.580 18.385 19.000 -0.059 0.000 0.823 17 A HN 0.627 nan 8.150 nan 0.000 0.442 18 E N -0.536 119.636 120.200 -0.047 0.000 2.118 18 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 18 E C 2.053 178.636 176.600 -0.029 0.000 0.992 18 E CA 1.484 57.863 56.400 -0.035 0.000 0.804 18 E CB -0.114 29.565 29.700 -0.036 0.000 0.741 18 E HN 0.723 nan 8.360 nan 0.000 0.458 19 Q N -1.122 118.658 119.800 -0.033 0.000 2.384 19 Q HA 0.096 4.436 4.340 -0.000 0.000 0.207 19 Q C 0.817 176.801 176.000 -0.026 0.000 0.904 19 Q CA 0.353 56.139 55.803 -0.027 0.000 0.933 19 Q CB 1.090 29.811 28.738 -0.029 0.000 1.077 19 Q HN 0.357 nan 8.270 nan 0.000 0.522 20 G N 2.111 110.890 108.800 -0.034 0.000 2.249 20 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 20 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 20 G C -0.422 174.455 174.900 -0.037 0.000 1.036 20 G CA 0.470 45.548 45.100 -0.038 0.000 0.824 20 G HN 0.325 nan 8.290 nan 0.000 0.504 21 E N -0.092 120.082 120.200 -0.042 0.000 2.216 21 E HA 0.602 4.952 4.350 -0.000 0.000 0.260 21 E C 0.467 177.033 176.600 -0.056 0.000 0.880 21 E CA -0.230 56.146 56.400 -0.040 0.000 0.765 21 E CB 1.468 31.150 29.700 -0.031 0.000 1.174 21 E HN 0.607 nan 8.360 nan 0.000 0.417 22 A N 3.837 126.620 122.820 -0.062 0.000 2.407 22 A HA 0.470 4.790 4.320 -0.000 0.000 0.248 22 A C 0.249 177.790 177.584 -0.072 0.000 1.082 22 A CA -0.261 51.725 52.037 -0.084 0.000 0.785 22 A CB -0.009 18.934 19.000 -0.096 0.000 1.020 22 A HN 0.693 nan 8.150 nan 0.000 0.489 23 I N -0.976 119.543 120.570 -0.085 0.000 3.076 23 I HA 0.810 4.980 4.170 -0.000 0.000 0.313 23 I C 0.462 176.537 176.117 -0.071 0.000 1.053 23 I CA -1.145 60.112 61.300 -0.071 0.000 1.048 23 I CB 1.698 39.655 38.000 -0.073 0.000 1.264 23 I HN 0.650 nan 8.210 nan 0.000 0.498 24 A N 2.448 125.235 122.820 -0.056 0.000 2.386 24 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 24 A C -2.322 175.227 177.584 -0.058 0.000 1.082 24 A CA -1.132 50.876 52.037 -0.049 0.000 0.789 24 A CB -0.947 18.031 19.000 -0.036 0.000 1.025 24 A HN 0.636 nan 8.150 nan 0.000 0.490 25 P HA 0.037 nan 4.420 nan 0.000 0.265 25 P C 0.299 177.568 177.300 -0.052 0.000 1.187 25 P CA -0.131 62.935 63.100 -0.057 0.000 0.766 25 P CB 0.281 31.957 31.700 -0.040 0.000 0.820 26 L N 2.813 123.999 121.223 -0.062 0.000 2.509 26 L HA 0.053 4.393 4.340 -0.000 0.000 0.222 26 L C 2.374 179.220 176.870 -0.040 0.000 1.123 26 L CA 1.035 55.841 54.840 -0.056 0.000 0.856 26 L CB -1.242 40.772 42.059 -0.074 0.000 0.985 26 L HN 0.423 nan 8.230 nan 0.000 0.456 27 R N 0.150 120.630 120.500 -0.033 0.000 2.096 27 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 27 R C 1.249 177.546 176.300 -0.006 0.000 1.139 27 R CA 2.184 58.276 56.100 -0.015 0.000 0.952 27 R CB -0.982 29.315 30.300 -0.004 0.000 0.854 27 R HN 0.316 nan 8.270 nan 0.000 0.436 28 D N 0.964 121.360 120.400 -0.008 0.000 2.224 28 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 28 D C 1.775 178.073 176.300 -0.004 0.000 0.965 28 D CA 0.777 54.775 54.000 -0.003 0.000 0.852 28 D CB -0.051 40.747 40.800 -0.004 0.000 0.947 28 D HN 0.173 nan 8.370 nan 0.000 0.494 29 L N 0.333 121.550 121.223 -0.011 0.000 2.240 29 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 29 L C 2.077 178.943 176.870 -0.007 0.000 1.106 29 L CA 0.857 55.691 54.840 -0.011 0.000 0.793 29 L CB -0.278 41.769 42.059 -0.020 0.000 0.927 29 L HN 0.254 nan 8.230 nan 0.000 0.446 30 I N -4.557 116.009 120.570 -0.007 0.000 4.035 30 I HA 0.528 4.698 4.170 -0.000 0.000 0.321 30 I C 0.652 176.777 176.117 0.013 0.000 1.289 30 I CA 0.194 61.495 61.300 0.001 0.000 1.236 30 I CB 0.121 38.117 38.000 -0.008 0.000 1.076 30 I HN 0.100 nan 8.210 nan 0.000 0.418 31 G N 2.496 111.303 108.800 0.013 0.000 3.355 31 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.686 31 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.686 31 G C 0.012 174.931 174.900 0.032 0.000 1.097 31 G CA -0.111 45.002 45.100 0.021 0.000 0.881 31 G HN 0.342 nan 8.290 nan 0.000 0.550 32 I N 0.478 121.066 120.570 0.031 0.000 2.300 32 I HA -0.165 4.005 4.170 -0.000 0.000 0.252 32 I C 1.462 177.618 176.117 0.066 0.000 1.119 32 I CA 2.306 63.632 61.300 0.043 0.000 1.384 32 I CB 0.164 38.184 38.000 0.032 0.000 1.062 32 I HN 0.614 nan 8.210 nan 0.000 0.426 33 D N -0.522 119.911 120.400 0.055 0.000 2.980 33 D HA 0.070 4.710 4.640 -0.000 0.000 0.333 33 D C -0.195 176.153 176.300 0.079 0.000 1.356 33 D CA -0.288 53.751 54.000 0.066 0.000 0.847 33 D CB -0.827 39.985 40.800 0.019 0.000 1.122 33 D HN 0.093 nan 8.370 nan 0.000 0.475 34 N N 1.012 119.765 118.700 0.088 0.000 3.083 34 N HA 0.271 5.011 4.740 -0.000 0.000 0.260 34 N C 1.030 176.619 175.510 0.131 0.000 1.163 34 N CA -0.167 52.937 53.050 0.089 0.000 1.060 34 N CB 0.828 39.350 38.487 0.059 0.000 1.345 34 N HN 0.228 nan 8.380 nan 0.000 0.515 35 A N 1.958 124.898 122.820 0.200 0.000 1.902 35 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 35 A C 1.951 179.706 177.584 0.285 0.000 1.181 35 A CA 1.501 53.731 52.037 0.322 0.000 0.623 35 A CB -0.478 18.786 19.000 0.439 0.000 0.818 35 A HN 0.712 nan 8.150 nan 0.000 0.443 36 E N -0.115 120.215 120.200 0.218 0.000 2.097 36 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 36 E C 2.079 178.766 176.600 0.144 0.000 1.000 36 E CA 1.340 57.850 56.400 0.182 0.000 0.804 36 E CB -0.282 29.485 29.700 0.111 0.000 0.740 36 E HN 0.552 nan 8.360 nan 0.000 0.454 37 A N 1.035 123.912 122.820 0.095 0.000 1.898 37 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 37 A C 2.421 180.018 177.584 0.022 0.000 1.181 37 A CA 1.688 53.758 52.037 0.055 0.000 0.620 37 A CB -0.831 18.190 19.000 0.035 0.000 0.819 37 A HN 0.429 nan 8.150 nan 0.000 0.442 38 A N -1.224 121.583 122.820 -0.022 0.000 1.883 38 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 38 A C 2.108 179.574 177.584 -0.197 0.000 1.186 38 A CA 1.683 53.626 52.037 -0.157 0.000 0.624 38 A CB -0.936 17.895 19.000 -0.282 0.000 0.822 38 A HN 0.626 nan 8.150 nan 0.000 0.444 39 Y N -0.317 119.945 120.300 -0.065 0.000 2.293 39 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 39 Y C 2.862 178.767 175.900 0.009 0.000 1.137 39 Y CA 0.811 58.867 58.100 -0.073 0.000 1.202 39 Y CB -0.181 38.249 38.460 -0.051 0.000 0.990 39 Y HN 0.370 nan 8.280 nan 0.000 0.537 40 A N 0.205 123.123 122.820 0.163 0.000 1.898 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 40 A C 2.147 179.810 177.584 0.132 0.000 1.181 40 A CA 1.544 53.668 52.037 0.145 0.000 0.620 40 A CB -0.924 18.134 19.000 0.097 0.000 0.819 40 A HN 0.480 nan 8.150 nan 0.000 0.442 41 I N -0.629 119.973 120.570 0.053 0.000 2.179 41 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 41 I C 2.820 178.951 176.117 0.023 0.000 1.088 41 I CA 1.851 63.159 61.300 0.012 0.000 1.357 41 I CB -0.397 37.577 38.000 -0.044 0.000 1.051 41 I HN 0.521 nan 8.210 nan 0.000 0.409 42 Q N 0.337 120.145 119.800 0.014 0.000 2.096 42 Q HA -0.322 4.018 4.340 -0.000 0.000 0.204 42 Q C 2.254 178.333 176.000 0.132 0.000 0.982 42 Q CA 2.163 57.988 55.803 0.036 0.000 0.850 42 Q CB -0.165 28.564 28.738 -0.014 0.000 0.901 42 Q HN 0.559 nan 8.270 nan 0.000 0.422 43 H N 0.285 119.410 119.070 0.093 0.000 2.321 43 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 43 H C 1.930 177.320 175.328 0.103 0.000 1.087 43 H CA 2.034 58.154 56.048 0.120 0.000 1.319 43 H CB -0.116 29.720 29.762 0.124 0.000 1.379 43 H HN 0.251 nan 8.280 nan 0.000 0.501 44 I N 0.766 121.390 120.570 0.090 0.000 2.113 44 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 44 I C 1.789 177.913 176.117 0.011 0.000 1.064 44 I CA 1.468 62.785 61.300 0.029 0.000 1.320 44 I CB -1.037 36.986 38.000 0.039 0.000 1.028 44 I HN 0.411 nan 8.210 nan 0.000 0.406 45 N N 0.631 119.343 118.700 0.019 0.000 2.270 45 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 45 N C 2.010 177.581 175.510 0.101 0.000 1.016 45 N CA 0.783 53.850 53.050 0.028 0.000 0.870 45 N CB -0.376 38.110 38.487 -0.002 0.000 0.979 45 N HN 0.171 nan 8.380 nan 0.000 0.431 46 V N 1.047 121.034 119.914 0.122 0.000 2.307 46 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 46 V C 2.411 178.583 176.094 0.130 0.000 1.045 46 V CA 1.460 63.903 62.300 0.239 0.000 1.024 46 V CB -0.458 31.481 31.823 0.194 0.000 0.651 46 V HN 0.193 nan 8.190 nan 0.000 0.449 47 Q N -0.349 119.424 119.800 -0.045 0.000 2.096 47 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 47 Q C 2.113 178.123 176.000 0.017 0.000 0.982 47 Q CA 2.307 58.067 55.803 -0.072 0.000 0.850 47 Q CB -0.589 28.032 28.738 -0.196 0.000 0.901 47 Q HN 0.865 nan 8.270 nan 0.000 0.422 48 H N -0.349 118.694 119.070 -0.045 0.000 2.321 48 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 48 H C 1.184 176.481 175.328 -0.052 0.000 1.087 48 H CA 2.025 58.048 56.048 -0.040 0.000 1.319 48 H CB 0.099 29.837 29.762 -0.041 0.000 1.379 48 H HN 0.243 nan 8.280 nan 0.000 0.501 49 D N -0.377 120.067 120.400 0.074 0.000 2.144 49 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 49 D C 2.403 178.648 176.300 -0.092 0.000 0.978 49 D CA 1.067 55.018 54.000 -0.081 0.000 0.833 49 D CB -0.305 40.322 40.800 -0.289 0.000 0.961 49 D HN 0.269 nan 8.370 nan 0.000 0.470 50 V N 1.247 121.172 119.914 0.017 0.000 2.407 50 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 50 V C 2.437 178.519 176.094 -0.020 0.000 1.055 50 V CA 1.709 64.039 62.300 0.049 0.000 1.049 50 V CB -0.737 31.144 31.823 0.096 0.000 0.662 50 V HN 0.199 nan 8.190 nan 0.000 0.455 51 A N -0.629 122.151 122.820 -0.066 0.000 2.070 51 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 51 A C 1.983 179.495 177.584 -0.119 0.000 1.159 51 A CA 1.468 53.446 52.037 -0.098 0.000 0.656 51 A CB -0.360 18.556 19.000 -0.141 0.000 0.800 51 A HN 0.700 nan 8.150 nan 0.000 0.453 52 Q N -1.524 118.191 119.800 -0.141 0.000 2.280 52 Q HA 0.331 4.671 4.340 -0.000 0.000 0.202 52 Q C 0.956 176.909 176.000 -0.079 0.000 0.903 52 Q CA 0.273 56.004 55.803 -0.120 0.000 0.948 52 Q CB 0.268 28.922 28.738 -0.141 0.000 1.058 52 Q HN 0.809 nan 8.270 nan 0.000 0.493 53 G N 1.862 110.629 108.800 -0.055 0.000 2.157 53 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 53 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 53 G C 0.114 175.006 174.900 -0.013 0.000 0.982 53 G CA -0.254 44.830 45.100 -0.026 0.000 0.650 53 G HN 0.283 nan 8.290 nan 0.000 0.527 54 R N 0.497 120.974 120.500 -0.039 0.000 2.537 54 R HA 0.394 4.734 4.340 -0.000 0.000 0.280 54 R C 0.663 177.063 176.300 0.168 0.000 1.058 54 R CA -0.268 55.812 56.100 -0.032 0.000 1.057 54 R CB 0.285 30.392 30.300 -0.321 0.000 0.973 54 R HN 0.339 nan 8.270 nan 0.000 0.438 55 R N 3.705 124.348 120.500 0.238 0.000 2.229 55 R HA 0.197 4.537 4.340 -0.000 0.000 0.332 55 R C -0.944 175.531 176.300 0.292 0.000 0.989 55 R CA -0.571 55.665 56.100 0.227 0.000 0.842 55 R CB 1.090 31.462 30.300 0.121 0.000 1.119 55 R HN 0.343 nan 8.270 nan 0.000 0.456 56 V N 6.257 126.268 119.914 0.163 0.000 2.521 56 V HA -0.008 4.112 4.120 -0.000 0.000 0.286 56 V C 1.163 177.239 176.094 -0.029 0.000 1.034 56 V CA 0.182 62.437 62.300 -0.075 0.000 1.045 56 V CB 1.298 33.052 31.823 -0.115 0.000 0.974 56 V HN 0.813 nan 8.190 nan 0.000 0.480 57 V N 1.602 121.486 119.914 -0.050 0.000 3.604 57 V HA 0.816 4.936 4.120 -0.000 0.000 0.277 57 V C 0.670 176.745 176.094 -0.032 0.000 1.399 57 V CA 0.828 63.129 62.300 0.002 0.000 1.034 57 V CB -0.036 31.832 31.823 0.075 0.000 0.824 57 V HN 1.125 nan 8.190 nan 0.000 0.439 58 G N 0.322 109.071 108.800 -0.085 0.000 2.344 58 G HA2 0.480 4.440 3.960 -0.000 0.000 0.282 58 G HA3 0.480 4.440 3.960 -0.000 0.000 0.282 58 G C -1.775 173.059 174.900 -0.110 0.000 1.281 58 G CA -0.842 44.202 45.100 -0.093 0.000 0.877 58 G HN 0.262 nan 8.290 nan 0.000 0.494 59 R N -0.180 120.268 120.500 -0.085 0.000 2.867 59 R HA 0.665 5.005 4.340 -0.000 0.000 0.268 59 R C -0.916 175.381 176.300 -0.005 0.000 1.014 59 R CA -0.935 55.151 56.100 -0.023 0.000 0.946 59 R CB 2.127 32.414 30.300 -0.020 0.000 1.208 59 R HN 0.700 nan 8.270 nan 0.000 0.477 60 K N 1.421 121.868 120.400 0.077 0.000 2.270 60 K HA 0.391 4.711 4.320 -0.000 0.000 0.255 60 K C -1.149 175.560 176.600 0.182 0.000 0.936 60 K CA -0.507 55.825 56.287 0.074 0.000 0.809 60 K CB 1.881 34.406 32.500 0.042 0.000 1.131 60 K HN 0.332 nan 8.250 nan 0.000 0.427 61 V N 2.731 122.739 119.914 0.155 0.000 2.427 61 V HA 0.571 4.691 4.120 -0.000 0.000 0.286 61 V C 0.653 176.812 176.094 0.109 0.000 1.034 61 V CA -0.553 61.863 62.300 0.192 0.000 0.893 61 V CB 1.255 33.189 31.823 0.185 0.000 0.982 61 V HN 0.922 nan 8.190 nan 0.000 0.452 62 G N 2.684 111.539 108.800 0.091 0.000 2.685 62 G HA2 0.633 4.593 3.960 -0.000 0.000 0.298 62 G HA3 0.633 4.593 3.960 -0.000 0.000 0.298 62 G C -0.392 174.522 174.900 0.024 0.000 1.277 62 G CA -1.173 43.960 45.100 0.055 0.000 0.986 62 G HN 0.902 nan 8.290 nan 0.000 0.487 63 L N -0.512 120.734 121.223 0.038 0.000 3.713 63 L HA -0.240 4.100 4.340 -0.000 0.000 0.499 63 L C 1.640 178.523 176.870 0.023 0.000 1.281 63 L CA 0.510 55.377 54.840 0.045 0.000 0.796 63 L CB -2.202 39.907 42.059 0.083 0.000 1.535 63 L HN 0.800 nan 8.230 nan 0.000 0.851 64 T N -5.585 109.020 114.554 0.084 0.000 3.060 64 T HA 0.067 4.417 4.350 -0.000 0.000 0.249 64 T C 0.777 175.533 174.700 0.094 0.000 1.079 64 T CA 0.120 62.254 62.100 0.057 0.000 1.013 64 T CB -0.021 68.884 68.868 0.061 0.000 0.975 64 T HN 0.551 nan 8.240 nan 0.000 0.518 65 H N 2.174 121.227 119.070 -0.028 0.000 2.604 65 H HA 0.193 4.749 4.556 -0.000 0.000 0.306 65 H C -1.839 173.476 175.328 -0.021 0.000 1.075 65 H CA -2.158 53.878 56.048 -0.019 0.000 1.357 65 H CB 1.810 31.564 29.762 -0.013 0.000 1.426 65 H HN 0.105 nan 8.280 nan 0.000 0.470 66 P HA -0.119 nan 4.420 nan 0.000 0.222 66 P C 1.417 178.738 177.300 0.036 0.000 1.147 66 P CA 1.113 64.226 63.100 0.022 0.000 0.790 66 P CB 0.369 32.066 31.700 -0.005 0.000 0.780 67 K N -0.291 120.146 120.400 0.061 0.000 1.978 67 K HA -0.113 4.207 4.320 -0.000 0.000 0.214 67 K C 1.856 178.483 176.600 0.044 0.000 1.049 67 K CA 1.573 57.891 56.287 0.051 0.000 0.939 67 K CB -0.857 31.681 32.500 0.063 0.000 0.721 67 K HN -0.088 nan 8.250 nan 0.000 0.441 68 V N 1.740 121.688 119.914 0.056 0.000 2.469 68 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 68 V C 2.267 178.387 176.094 0.044 0.000 1.064 68 V CA 1.706 64.028 62.300 0.036 0.000 1.066 68 V CB -0.579 31.252 31.823 0.014 0.000 0.667 68 V HN 0.393 nan 8.190 nan 0.000 0.461 69 Q N -0.762 119.063 119.800 0.042 0.000 2.050 69 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 69 Q C 2.511 178.515 176.000 0.006 0.000 0.980 69 Q CA 1.528 57.344 55.803 0.021 0.000 0.840 69 Q CB -0.227 28.509 28.738 -0.003 0.000 0.898 69 Q HN 0.560 nan 8.270 nan 0.000 0.424 70 Q N 0.681 120.485 119.800 0.007 0.000 2.020 70 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 70 Q C 1.814 177.819 176.000 0.009 0.000 0.982 70 Q CA 1.341 57.144 55.803 0.001 0.000 0.838 70 Q CB -0.481 28.259 28.738 0.003 0.000 0.899 70 Q HN 0.456 nan 8.270 nan 0.000 0.423 71 Q N -0.126 119.684 119.800 0.017 0.000 2.576 71 Q HA -0.142 4.198 4.340 -0.000 0.000 0.218 71 Q C 0.231 176.250 176.000 0.032 0.000 0.983 71 Q CA 0.657 56.473 55.803 0.021 0.000 0.920 71 Q CB 0.223 28.974 28.738 0.021 0.000 0.973 71 Q HN 0.163 nan 8.270 nan 0.000 0.528 72 L N -1.619 119.626 121.223 0.036 0.000 3.259 72 L HA 0.338 4.678 4.340 -0.000 0.000 0.292 72 L C 0.816 177.707 176.870 0.035 0.000 1.219 72 L CA 0.805 55.680 54.840 0.059 0.000 1.035 72 L CB 1.255 43.379 42.059 0.108 0.000 1.424 72 L HN 0.208 nan 8.230 nan 0.000 0.603 73 G N -0.019 108.780 108.800 -0.001 0.000 2.141 73 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.242 73 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.242 73 G C 0.114 174.962 174.900 -0.088 0.000 0.982 73 G CA 0.224 45.306 45.100 -0.031 0.000 0.662 73 G HN 0.343 nan 8.290 nan 0.000 0.527 74 V N -2.923 116.924 119.914 -0.111 0.000 3.141 74 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 74 V C 0.310 176.335 176.094 -0.115 0.000 1.157 74 V CA -0.143 62.045 62.300 -0.187 0.000 1.041 74 V CB 2.103 33.672 31.823 -0.423 0.000 1.071 74 V HN 0.235 nan 8.190 nan 0.000 0.441 75 D N -1.424 118.908 120.400 -0.114 0.000 2.503 75 D HA 0.183 4.823 4.640 -0.000 0.000 0.218 75 D C 0.279 176.536 176.300 -0.072 0.000 1.183 75 D CA -0.071 53.888 54.000 -0.069 0.000 0.827 75 D CB 0.347 41.123 40.800 -0.040 0.000 1.034 75 D HN 0.468 nan 8.370 nan 0.000 0.510 76 Q N 0.983 120.721 119.800 -0.103 0.000 2.266 76 Q HA 0.403 4.743 4.340 -0.000 0.000 0.261 76 Q C -2.362 173.541 176.000 -0.161 0.000 0.985 76 Q CA -1.707 54.045 55.803 -0.084 0.000 0.873 76 Q CB 2.623 31.392 28.738 0.052 0.000 1.306 76 Q HN 0.113 nan 8.270 nan 0.000 0.447 77 P HA 0.263 nan 4.420 nan 0.000 0.333 77 P C -0.804 176.384 177.300 -0.187 0.000 1.315 77 P CA -0.156 62.669 63.100 -0.459 0.000 0.746 77 P CB 0.786 31.973 31.700 -0.854 0.000 1.575 78 D N -2.260 118.073 120.400 -0.112 0.000 2.756 78 D HA 0.533 5.173 4.640 -0.000 0.000 0.226 78 D C -1.535 175.042 176.300 0.463 0.000 1.186 78 D CA -0.428 53.722 54.000 0.251 0.000 0.845 78 D CB 1.284 42.138 40.800 0.091 0.000 1.610 78 D HN 0.265 nan 8.370 nan 0.000 0.465 79 F N 0.220 120.456 119.950 0.476 0.000 2.576 79 F HA 0.910 5.437 4.527 -0.000 0.000 0.313 79 F C -0.327 175.616 175.800 0.238 0.000 1.078 79 F CA -0.677 57.537 58.000 0.356 0.000 0.921 79 F CB 1.871 41.096 39.000 0.376 0.000 1.232 79 F HN 0.310 nan 8.300 nan 0.000 0.459 80 G N 0.667 109.677 108.800 0.349 0.000 2.658 80 G HA2 0.584 4.544 3.960 -0.000 0.000 0.292 80 G HA3 0.584 4.544 3.960 -0.000 0.000 0.292 80 G C -1.764 173.291 174.900 0.258 0.000 1.320 80 G CA -1.104 44.116 45.100 0.200 0.000 0.933 80 G HN 0.742 nan 8.290 nan 0.000 0.476 81 T N 0.968 115.602 114.554 0.134 0.000 2.794 81 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 81 T C -0.047 174.540 174.700 -0.188 0.000 0.987 81 T CA -0.160 61.920 62.100 -0.034 0.000 0.993 81 T CB 1.067 69.875 68.868 -0.099 0.000 0.939 81 T HN 0.275 nan 8.240 nan 0.000 0.449 82 L N 3.370 124.442 121.223 -0.253 0.000 2.317 82 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 82 L C -0.842 175.846 176.870 -0.304 0.000 1.024 82 L CA -0.840 53.911 54.840 -0.149 0.000 0.810 82 L CB 0.873 42.875 42.059 -0.095 0.000 1.240 82 L HN 0.540 nan 8.230 nan 0.000 0.427 83 F N 0.193 120.240 119.950 0.162 0.000 2.492 83 F HA 0.468 4.995 4.527 -0.000 0.000 0.327 83 F C 1.187 177.056 175.800 0.116 0.000 1.079 83 F CA -0.484 57.583 58.000 0.112 0.000 0.967 83 F CB 1.758 40.801 39.000 0.072 0.000 1.169 83 F HN 0.553 nan 8.300 nan 0.000 0.472 84 A N 1.160 124.132 122.820 0.253 0.000 1.927 84 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 84 A C 1.703 179.305 177.584 0.030 0.000 1.185 84 A CA 2.454 54.566 52.037 0.125 0.000 0.639 84 A CB -1.260 17.789 19.000 0.082 0.000 0.820 84 A HN 0.914 nan 8.150 nan 0.000 0.451 85 D N -1.321 119.104 120.400 0.042 0.000 2.378 85 D HA -0.066 4.574 4.640 -0.000 0.000 0.222 85 D C 1.487 177.713 176.300 -0.124 0.000 0.980 85 D CA 0.920 54.878 54.000 -0.069 0.000 0.907 85 D CB -0.414 40.356 40.800 -0.050 0.000 0.899 85 D HN 0.499 nan 8.370 nan 0.000 0.527 86 M N -0.160 119.429 119.600 -0.018 0.000 2.595 86 M HA 0.074 4.554 4.480 -0.000 0.000 0.248 86 M C 0.337 176.385 176.300 -0.420 0.000 1.119 86 M CA -0.033 55.250 55.300 -0.027 0.000 1.079 86 M CB 0.417 33.172 32.600 0.258 0.000 1.472 86 M HN 0.183 nan 8.290 nan 0.000 0.501 87 C N 1.573 120.504 119.300 -0.614 0.000 2.303 87 C HA 0.328 4.788 4.460 -0.000 0.000 0.341 87 C C -0.471 174.155 174.990 -0.607 0.000 1.244 87 C CA -0.807 57.669 59.018 -0.904 0.000 1.765 87 C CB -1.020 26.381 27.740 -0.564 0.000 2.379 87 C HN 0.299 nan 8.230 nan 0.000 0.530 88 Y N 3.595 123.669 120.300 -0.377 0.000 2.361 88 Y HA 0.529 5.079 4.550 -0.000 0.000 0.332 88 Y C 1.117 176.924 175.900 -0.155 0.000 1.101 88 Y CA 0.350 58.325 58.100 -0.208 0.000 1.137 88 Y CB 1.339 39.691 38.460 -0.179 0.000 1.207 88 Y HN 0.855 nan 8.280 nan 0.000 0.463 89 G N 0.890 109.707 108.800 0.029 0.000 2.572 89 G HA2 0.100 4.060 3.960 -0.000 0.000 0.261 89 G HA3 0.100 4.060 3.960 -0.000 0.000 0.261 89 G C -0.839 174.073 174.900 0.019 0.000 1.197 89 G CA -0.561 44.542 45.100 0.004 0.000 0.870 89 G HN 0.618 nan 8.290 nan 0.000 0.548 90 D N -0.665 119.735 120.400 0.000 0.000 2.533 90 D HA -0.104 4.536 4.640 -0.000 0.000 0.236 90 D C 1.098 177.392 176.300 -0.010 0.000 1.137 90 D CA 0.978 54.974 54.000 -0.006 0.000 0.867 90 D CB -0.061 40.729 40.800 -0.017 0.000 1.170 90 D HN 0.662 nan 8.370 nan 0.000 0.474 91 N N 1.192 119.882 118.700 -0.017 0.000 2.747 91 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 91 N C -0.574 174.920 175.510 -0.026 0.000 1.107 91 N CA 0.388 53.426 53.050 -0.021 0.000 0.707 91 N CB -0.422 38.056 38.487 -0.014 0.000 1.054 91 N HN 0.594 nan 8.380 nan 0.000 0.555 92 E N -0.068 120.113 120.200 -0.033 0.000 2.302 92 E HA 0.522 4.872 4.350 -0.000 0.000 0.255 92 E C -0.082 176.460 176.600 -0.097 0.000 1.099 92 E CA -0.649 55.738 56.400 -0.022 0.000 0.929 92 E CB 0.953 30.692 29.700 0.065 0.000 1.203 92 E HN 0.218 nan 8.360 nan 0.000 0.459 93 I N 2.253 122.773 120.570 -0.083 0.000 2.321 93 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 93 I C -0.500 175.465 176.117 -0.252 0.000 0.998 93 I CA -0.324 60.888 61.300 -0.147 0.000 1.227 93 I CB 1.003 38.969 38.000 -0.057 0.000 1.368 93 I HN 0.297 nan 8.210 nan 0.000 0.466 94 I N 8.356 128.634 120.570 -0.487 0.000 2.336 94 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 94 I C -2.246 173.753 176.117 -0.197 0.000 0.991 94 I CA -2.098 58.823 61.300 -0.632 0.000 1.227 94 I CB 1.225 38.581 38.000 -1.074 0.000 1.366 94 I HN 0.233 nan 8.210 nan 0.000 0.466 95 P HA -0.039 nan 4.420 nan 0.000 0.267 95 P C 0.375 177.804 177.300 0.215 0.000 1.209 95 P CA 0.027 63.191 63.100 0.106 0.000 0.763 95 P CB 0.315 32.073 31.700 0.097 0.000 0.816 96 F N 3.821 123.868 119.950 0.162 0.000 2.202 96 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 96 F C 1.938 177.813 175.800 0.125 0.000 1.082 96 F CA 2.185 60.308 58.000 0.205 0.000 1.313 96 F CB -0.393 38.692 39.000 0.142 0.000 1.024 96 F HN 0.264 nan 8.300 nan 0.000 0.495 97 S N -0.397 115.347 115.700 0.073 0.000 2.522 97 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 97 S C 1.963 176.536 174.600 -0.045 0.000 0.986 97 S CA 0.575 58.758 58.200 -0.028 0.000 0.929 97 S CB -0.504 62.732 63.200 0.061 0.000 0.769 97 S HN 0.437 nan 8.310 nan 0.000 0.529 98 R N 1.870 122.371 120.500 0.001 0.000 2.083 98 R HA 0.017 4.357 4.340 -0.000 0.000 0.237 98 R C 0.019 176.317 176.300 -0.003 0.000 1.137 98 R CA 1.351 57.468 56.100 0.028 0.000 0.951 98 R CB -0.609 29.741 30.300 0.084 0.000 0.851 98 R HN 0.350 nan 8.270 nan 0.000 0.434 99 V N 1.854 121.741 119.914 -0.044 0.000 2.384 99 V HA 0.276 4.396 4.120 -0.000 0.000 0.287 99 V C -0.724 175.296 176.094 -0.124 0.000 1.020 99 V CA -1.074 61.200 62.300 -0.043 0.000 0.850 99 V CB 1.453 33.290 31.823 0.023 0.000 0.987 99 V HN 0.153 nan 8.190 nan 0.000 0.436 100 L N 5.691 126.860 121.223 -0.089 0.000 2.361 100 L HA 0.357 4.697 4.340 -0.000 0.000 0.278 100 L C 0.645 177.482 176.870 -0.055 0.000 1.113 100 L CA 0.660 55.440 54.840 -0.101 0.000 0.849 100 L CB 0.046 42.047 42.059 -0.096 0.000 1.155 100 L HN 0.860 nan 8.230 nan 0.000 0.452 101 Q N 3.931 123.712 119.800 -0.030 0.000 2.454 101 Q HA -0.153 4.187 4.340 -0.000 0.000 0.341 101 Q C -2.225 173.936 176.000 0.268 0.000 1.437 101 Q CA 0.144 56.034 55.803 0.144 0.000 0.935 101 Q CB -1.413 27.469 28.738 0.241 0.000 1.164 101 Q HN 0.522 nan 8.270 nan 0.000 0.373 102 P HA 0.343 nan 4.420 nan 0.000 0.279 102 P C -0.498 176.773 177.300 -0.048 0.000 1.239 102 P CA -0.106 63.001 63.100 0.011 0.000 0.789 102 P CB 1.015 32.616 31.700 -0.165 0.000 0.933 103 R N 1.716 122.182 120.500 -0.057 0.000 2.673 103 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 103 R C -0.509 175.680 176.300 -0.185 0.000 0.991 103 R CA -0.711 55.264 56.100 -0.209 0.000 0.896 103 R CB 1.143 31.221 30.300 -0.369 0.000 1.201 103 R HN 0.397 nan 8.270 nan 0.000 0.457 104 I N -0.777 119.611 120.570 -0.303 0.000 2.562 104 I HA 0.564 4.734 4.170 -0.000 0.000 0.301 104 I C -0.255 175.742 176.117 -0.199 0.000 1.003 104 I CA -0.731 60.414 61.300 -0.259 0.000 1.127 104 I CB 1.616 39.351 38.000 -0.441 0.000 1.304 104 I HN 0.595 nan 8.210 nan 0.000 0.446 105 E N 3.044 123.182 120.200 -0.103 0.000 2.383 105 E HA 0.847 5.197 4.350 -0.000 0.000 0.275 105 E C -1.538 175.055 176.600 -0.011 0.000 0.918 105 E CA -1.429 54.934 56.400 -0.061 0.000 0.764 105 E CB 2.064 31.731 29.700 -0.054 0.000 1.252 105 E HN 0.789 nan 8.360 nan 0.000 0.449 106 A N 2.107 124.936 122.820 0.014 0.000 2.310 106 A HA 0.491 4.811 4.320 -0.000 0.000 0.299 106 A C -0.382 177.229 177.584 0.045 0.000 1.147 106 A CA -0.377 51.683 52.037 0.038 0.000 0.818 106 A CB 0.595 19.626 19.000 0.051 0.000 1.096 106 A HN 0.653 nan 8.150 nan 0.000 0.495 107 E N 1.035 121.263 120.200 0.047 0.000 2.429 107 E HA 0.448 4.798 4.350 -0.000 0.000 0.276 107 E C -1.434 175.190 176.600 0.040 0.000 0.953 107 E CA -0.673 55.754 56.400 0.045 0.000 0.787 107 E CB 2.136 31.860 29.700 0.041 0.000 1.307 107 E HN 0.586 nan 8.360 nan 0.000 0.458 108 I N 1.594 122.184 120.570 0.034 0.000 2.331 108 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 108 I C -0.199 175.935 176.117 0.028 0.000 0.998 108 I CA -0.325 60.994 61.300 0.032 0.000 1.267 108 I CB 1.327 39.340 38.000 0.022 0.000 1.386 108 I HN 0.459 nan 8.210 nan 0.000 0.476 109 A N 7.930 130.770 122.820 0.035 0.000 2.312 109 A HA 0.849 5.169 4.320 -0.000 0.000 0.326 109 A C -0.713 176.899 177.584 0.046 0.000 1.172 109 A CA -0.481 51.572 52.037 0.026 0.000 0.821 109 A CB 0.719 19.737 19.000 0.029 0.000 1.166 109 A HN 0.682 nan 8.150 nan 0.000 0.493 110 L N 2.141 123.384 121.223 0.034 0.000 2.362 110 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 110 L C -0.831 176.075 176.870 0.062 0.000 1.002 110 L CA -0.999 53.871 54.840 0.051 0.000 0.818 110 L CB 1.997 44.064 42.059 0.012 0.000 1.298 110 L HN 0.410 nan 8.230 nan 0.000 0.420 111 V N 3.345 123.325 119.914 0.111 0.000 2.555 111 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 111 V C -0.075 176.059 176.094 0.066 0.000 1.038 111 V CA -0.570 61.800 62.300 0.117 0.000 0.887 111 V CB 2.152 34.119 31.823 0.240 0.000 0.991 111 V HN 0.496 nan 8.190 nan 0.000 0.434 112 L N 3.783 125.025 121.223 0.031 0.000 2.322 112 L HA 0.515 4.855 4.340 -0.000 0.000 0.279 112 L C 1.123 177.984 176.870 -0.015 0.000 1.036 112 L CA -0.667 54.168 54.840 -0.007 0.000 0.807 112 L CB 1.270 43.316 42.059 -0.021 0.000 1.226 112 L HN 0.644 nan 8.230 nan 0.000 0.433 113 N N 2.318 120.993 118.700 -0.041 0.000 2.331 113 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 113 N C 0.347 175.839 175.510 -0.031 0.000 1.019 113 N CA 0.637 53.660 53.050 -0.045 0.000 0.881 113 N CB 0.082 38.532 38.487 -0.061 0.000 0.972 113 N HN 0.611 nan 8.380 nan 0.000 0.435 114 R N 0.188 120.669 120.500 -0.031 0.000 2.752 114 R HA 0.298 4.638 4.340 -0.000 0.000 0.271 114 R C -1.813 174.467 176.300 -0.032 0.000 1.026 114 R CA -0.601 55.481 56.100 -0.029 0.000 0.901 114 R CB 0.695 30.976 30.300 -0.031 0.000 1.243 114 R HN -0.303 nan 8.270 nan 0.000 0.463 115 D N 1.238 121.619 120.400 -0.031 0.000 2.399 115 D HA 0.227 4.867 4.640 -0.000 0.000 0.241 115 D C -0.124 176.150 176.300 -0.044 0.000 1.133 115 D CA 0.183 54.161 54.000 -0.038 0.000 0.890 115 D CB 0.792 41.572 40.800 -0.034 0.000 1.201 115 D HN 0.322 nan 8.370 nan 0.000 0.432 116 L N 3.527 124.717 121.223 -0.055 0.000 2.445 116 L HA 0.213 4.553 4.340 -0.000 0.000 0.252 116 L C -1.506 175.323 176.870 -0.068 0.000 1.105 116 L CA -1.253 53.550 54.840 -0.061 0.000 0.943 116 L CB 1.692 43.709 42.059 -0.072 0.000 1.277 116 L HN 0.216 nan 8.230 nan 0.000 0.465 117 P HA -0.018 nan 4.420 nan 0.000 0.227 117 P C 0.635 177.899 177.300 -0.061 0.000 1.161 117 P CA 0.307 63.373 63.100 -0.058 0.000 0.788 117 P CB 0.457 32.130 31.700 -0.044 0.000 0.822 118 A N 1.008 123.795 122.820 -0.056 0.000 2.451 118 A HA 0.291 4.611 4.320 -0.000 0.000 0.266 118 A C 1.455 179.000 177.584 -0.064 0.000 1.119 118 A CA 0.216 52.222 52.037 -0.051 0.000 0.786 118 A CB -0.296 18.681 19.000 -0.039 0.000 1.061 118 A HN 0.259 nan 8.150 nan 0.000 0.503 119 T N -0.782 113.733 114.554 -0.065 0.000 3.118 119 T HA -0.036 4.314 4.350 -0.000 0.000 0.260 119 T C 0.349 175.010 174.700 -0.066 0.000 1.139 119 T CA 1.087 63.139 62.100 -0.080 0.000 1.085 119 T CB -0.233 68.589 68.868 -0.077 0.000 0.934 119 T HN 0.686 nan 8.240 nan 0.000 0.518 120 D N 0.317 120.690 120.400 -0.045 0.000 2.696 120 D HA 0.201 4.841 4.640 -0.000 0.000 0.269 120 D C 0.243 176.533 176.300 -0.016 0.000 1.319 120 D CA -0.857 53.126 54.000 -0.027 0.000 0.826 120 D CB -0.927 39.862 40.800 -0.018 0.000 1.086 120 D HN 0.510 nan 8.370 nan 0.000 0.481 121 I N 2.143 122.697 120.570 -0.026 0.000 2.775 121 I HA -0.005 4.165 4.170 -0.000 0.000 0.290 121 I C 0.387 176.511 176.117 0.011 0.000 1.203 121 I CA 0.460 61.750 61.300 -0.016 0.000 1.433 121 I CB 0.670 38.648 38.000 -0.036 0.000 1.354 121 I HN 0.151 nan 8.210 nan 0.000 0.579 122 T N 3.553 118.124 114.554 0.029 0.000 2.934 122 T HA 0.198 4.548 4.350 -0.000 0.000 0.283 122 T C 0.806 175.568 174.700 0.104 0.000 1.005 122 T CA -0.503 61.643 62.100 0.076 0.000 1.041 122 T CB 1.190 70.106 68.868 0.080 0.000 1.042 122 T HN 0.600 nan 8.240 nan 0.000 0.505 123 F N 1.959 121.900 119.950 -0.015 0.000 2.087 123 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 123 F C 2.354 178.162 175.800 0.013 0.000 1.100 123 F CA 2.667 60.645 58.000 -0.038 0.000 1.226 123 F CB -0.237 38.734 39.000 -0.049 0.000 0.983 123 F HN 0.856 nan 8.300 nan 0.000 0.479 124 D N -0.578 119.988 120.400 0.277 0.000 2.178 124 D HA -0.208 4.432 4.640 -0.000 0.000 0.202 124 D C 1.677 178.047 176.300 0.116 0.000 0.974 124 D CA 1.531 55.672 54.000 0.235 0.000 0.841 124 D CB -0.782 40.135 40.800 0.195 0.000 0.953 124 D HN 0.484 nan 8.370 nan 0.000 0.478 125 E N 0.255 120.489 120.200 0.057 0.000 2.106 125 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 125 E C 2.256 178.844 176.600 -0.019 0.000 0.984 125 E CA 0.251 56.663 56.400 0.018 0.000 0.806 125 E CB -0.067 29.637 29.700 0.008 0.000 0.750 125 E HN 0.182 nan 8.360 nan 0.000 0.458 126 L N -0.057 121.119 121.223 -0.079 0.000 2.083 126 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 126 L C 1.990 178.771 176.870 -0.149 0.000 1.083 126 L CA 1.372 56.122 54.840 -0.149 0.000 0.752 126 L CB -0.240 41.668 42.059 -0.251 0.000 0.899 126 L HN 0.094 nan 8.230 nan 0.000 0.433 127 Y N 0.258 120.437 120.300 -0.201 0.000 2.114 127 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 127 Y C 2.636 178.473 175.900 -0.104 0.000 1.165 127 Y CA 2.097 60.099 58.100 -0.163 0.000 1.148 127 Y CB -0.684 37.693 38.460 -0.137 0.000 0.972 127 Y HN 0.393 nan 8.280 nan 0.000 0.504 128 N N -0.302 118.456 118.700 0.097 0.000 2.520 128 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 128 N C 1.363 176.868 175.510 -0.008 0.000 1.068 128 N CA 0.752 53.819 53.050 0.029 0.000 0.911 128 N CB 0.005 38.498 38.487 0.011 0.000 0.961 128 N HN 0.353 nan 8.380 nan 0.000 0.446 129 A N 0.137 122.944 122.820 -0.021 0.000 2.267 129 A HA 0.255 4.575 4.320 -0.000 0.000 0.213 129 A C 0.817 178.372 177.584 -0.049 0.000 1.192 129 A CA -0.308 51.703 52.037 -0.042 0.000 0.851 129 A CB 0.193 19.162 19.000 -0.051 0.000 0.881 129 A HN 0.154 nan 8.150 nan 0.000 0.494 130 I N 0.549 121.093 120.570 -0.042 0.000 2.396 130 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 130 I C 1.306 177.373 176.117 -0.084 0.000 1.056 130 I CA -0.000 61.275 61.300 -0.042 0.000 1.365 130 I CB 1.327 39.317 38.000 -0.018 0.000 1.407 130 I HN 0.466 nan 8.210 nan 0.000 0.509 131 E N 5.840 125.973 120.200 -0.112 0.000 2.079 131 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 131 E C -0.456 175.853 176.600 -0.485 0.000 0.961 131 E CA 0.508 56.726 56.400 -0.304 0.000 0.823 131 E CB 0.405 29.958 29.700 -0.245 0.000 0.789 131 E HN 0.571 nan 8.360 nan 0.000 0.459 132 W N 0.213 121.522 121.300 0.015 0.000 2.936 132 W HA 0.464 5.124 4.660 -0.000 0.000 0.338 132 W C -1.211 175.318 176.519 0.018 0.000 1.121 132 W CA -1.156 56.201 57.345 0.019 0.000 1.209 132 W CB 1.928 31.400 29.460 0.019 0.000 1.420 132 W HN -0.174 nan 8.180 nan 0.000 0.516 133 V N 5.707 125.810 119.914 0.315 0.000 2.495 133 V HA 0.827 4.947 4.120 -0.000 0.000 0.298 133 V C -0.944 175.248 176.094 0.164 0.000 1.031 133 V CA -0.754 61.658 62.300 0.187 0.000 0.871 133 V CB 1.010 32.908 31.823 0.125 0.000 0.988 133 V HN 0.546 nan 8.190 nan 0.000 0.432 134 L N 3.803 125.091 121.223 0.108 0.000 2.415 134 L HA 0.838 5.178 4.340 -0.000 0.000 0.256 134 L C -2.945 173.955 176.870 0.051 0.000 1.010 134 L CA -2.065 52.814 54.840 0.065 0.000 0.826 134 L CB 2.308 44.383 42.059 0.026 0.000 1.405 134 L HN 0.379 nan 8.230 nan 0.000 0.410 135 P HA 0.469 nan 4.420 nan 0.000 0.284 135 P C -1.128 176.198 177.300 0.044 0.000 1.253 135 P CA -0.071 63.050 63.100 0.035 0.000 0.800 135 P CB 1.935 33.645 31.700 0.018 0.000 0.961 136 A N 3.180 126.033 122.820 0.055 0.000 2.539 136 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 136 A C -1.221 176.409 177.584 0.078 0.000 1.073 136 A CA -0.803 51.284 52.037 0.084 0.000 0.700 136 A CB 1.157 20.217 19.000 0.099 0.000 1.296 136 A HN 0.455 nan 8.150 nan 0.000 0.405 137 L N 0.912 122.194 121.223 0.098 0.000 2.329 137 L HA 0.556 4.896 4.340 -0.000 0.000 0.279 137 L C 0.116 177.061 176.870 0.125 0.000 1.014 137 L CA -0.352 54.538 54.840 0.083 0.000 0.814 137 L CB 1.899 43.997 42.059 0.064 0.000 1.257 137 L HN 0.824 nan 8.230 nan 0.000 0.424 138 E N 2.136 122.392 120.200 0.094 0.000 2.145 138 E HA 0.333 4.683 4.350 -0.000 0.000 0.270 138 E C -1.350 175.306 176.600 0.093 0.000 0.906 138 E CA -0.666 55.809 56.400 0.126 0.000 0.761 138 E CB 1.971 31.732 29.700 0.101 0.000 1.116 138 E HN 0.296 nan 8.360 nan 0.000 0.408 139 V N 6.114 126.110 119.914 0.136 0.000 2.322 139 V HA 0.090 4.210 4.120 -0.000 0.000 0.258 139 V C 0.484 176.663 176.094 0.141 0.000 1.074 139 V CA -0.562 61.814 62.300 0.126 0.000 0.909 139 V CB 0.216 32.157 31.823 0.196 0.000 1.090 139 V HN 0.461 nan 8.190 nan 0.000 0.486 140 V N 2.698 122.693 119.914 0.134 0.000 2.953 140 V HA 0.992 5.112 4.120 -0.000 0.000 0.304 140 V C 0.623 176.894 176.094 0.295 0.000 1.073 140 V CA 0.057 62.488 62.300 0.218 0.000 1.064 140 V CB 1.205 33.205 31.823 0.294 0.000 1.047 140 V HN 0.786 nan 8.190 nan 0.000 0.478 141 G N 0.894 109.837 108.800 0.238 0.000 2.672 141 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 141 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 141 G C -1.284 173.464 174.900 -0.253 0.000 1.375 141 G CA -0.451 44.729 45.100 0.132 0.000 0.890 141 G HN 1.042 nan 8.290 nan 0.000 0.476 142 S N -1.032 114.352 115.700 -0.528 0.000 2.561 142 S HA 0.494 4.964 4.470 -0.000 0.000 0.303 142 S C 0.598 174.930 174.600 -0.447 0.000 1.110 142 S CA -0.672 57.042 58.200 -0.811 0.000 1.034 142 S CB 1.479 63.672 63.200 -1.679 0.000 1.010 142 S HN 0.448 nan 8.310 nan 0.000 0.482 143 R N 2.757 123.058 120.500 -0.332 0.000 2.310 143 R HA 0.416 4.756 4.340 -0.000 0.000 0.202 143 R C -0.284 175.886 176.300 -0.216 0.000 0.933 143 R CA 0.353 56.320 56.100 -0.221 0.000 1.054 143 R CB -0.260 29.939 30.300 -0.168 0.000 0.985 143 R HN 0.571 nan 8.270 nan 0.000 0.489 144 I N 0.569 120.967 120.570 -0.286 0.000 2.377 144 I HA 0.236 4.406 4.170 -0.000 0.000 0.293 144 I C 0.361 176.353 176.117 -0.209 0.000 0.987 144 I CA -0.989 60.177 61.300 -0.224 0.000 1.185 144 I CB 1.408 39.279 38.000 -0.215 0.000 1.341 144 I HN -0.076 nan 8.210 nan 0.000 0.455 145 R N 5.531 125.958 120.500 -0.122 0.000 2.474 145 R HA -0.145 4.195 4.340 -0.000 0.000 0.290 145 R C -0.131 176.147 176.300 -0.036 0.000 0.918 145 R CA 0.874 56.934 56.100 -0.068 0.000 1.130 145 R CB -0.119 30.155 30.300 -0.043 0.000 0.881 145 R HN 0.675 nan 8.270 nan 0.000 0.416 146 D N 3.462 123.870 120.400 0.013 0.000 2.792 146 D HA -0.243 4.397 4.640 -0.000 0.000 0.231 146 D C -0.305 176.118 176.300 0.204 0.000 1.160 146 D CA 1.419 55.478 54.000 0.099 0.000 0.697 146 D CB -0.886 39.954 40.800 0.068 0.000 1.070 146 D HN 0.836 nan 8.370 nan 0.000 0.426 147 W N -0.365 120.916 121.300 -0.031 0.000 4.973 147 W HA -0.281 4.379 4.660 -0.000 0.000 0.350 147 W C 0.895 177.396 176.519 -0.031 0.000 1.280 147 W CA 0.992 58.316 57.345 -0.035 0.000 0.854 147 W CB -2.159 27.280 29.460 -0.035 0.000 2.367 147 W HN 0.204 nan 8.180 nan 0.000 1.511 148 S N 1.103 116.856 115.700 0.090 0.000 3.517 148 S HA 0.421 4.891 4.470 -0.000 0.000 0.284 148 S C -0.233 174.378 174.600 0.019 0.000 1.260 148 S CA -0.280 57.955 58.200 0.058 0.000 0.975 148 S CB -0.380 62.836 63.200 0.027 0.000 1.540 148 S HN 0.158 nan 8.310 nan 0.000 0.506 149 I N 4.297 124.899 120.570 0.052 0.000 2.465 149 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 149 I C -0.265 175.874 176.117 0.037 0.000 1.014 149 I CA -0.229 61.081 61.300 0.016 0.000 1.093 149 I CB 1.917 39.929 38.000 0.020 0.000 1.267 149 I HN 0.493 nan 8.210 nan 0.000 0.431 150 Q N 4.153 123.963 119.800 0.017 0.000 2.252 150 Q HA 0.300 4.639 4.340 -0.000 0.000 0.256 150 Q C 0.684 176.721 176.000 0.061 0.000 1.020 150 Q CA -0.623 55.215 55.803 0.058 0.000 0.913 150 Q CB 0.965 29.739 28.738 0.060 0.000 1.286 150 Q HN 0.632 nan 8.270 nan 0.000 0.480 151 F N 1.062 120.993 119.950 -0.031 0.000 2.063 151 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 151 F C 1.914 177.659 175.800 -0.092 0.000 1.109 151 F CA 1.942 59.913 58.000 -0.049 0.000 1.212 151 F CB -0.293 38.690 39.000 -0.029 0.000 0.973 151 F HN 0.319 nan 8.300 nan 0.000 0.480 152 V N 0.663 120.579 119.914 0.003 0.000 2.490 152 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 152 V C 2.039 178.005 176.094 -0.214 0.000 1.061 152 V CA 2.338 64.565 62.300 -0.122 0.000 1.064 152 V CB -0.623 31.224 31.823 0.038 0.000 0.670 152 V HN 0.403 nan 8.190 nan 0.000 0.461 153 D N -0.379 119.926 120.400 -0.157 0.000 2.097 153 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 153 D C 2.191 178.350 176.300 -0.235 0.000 0.984 153 D CA 2.034 55.933 54.000 -0.168 0.000 0.826 153 D CB -0.378 40.351 40.800 -0.119 0.000 0.973 153 D HN 0.492 nan 8.370 nan 0.000 0.460 154 T N 1.146 115.543 114.554 -0.262 0.000 2.674 154 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 154 T C 2.400 176.882 174.700 -0.363 0.000 1.039 154 T CA 0.913 62.844 62.100 -0.280 0.000 1.150 154 T CB -0.701 68.024 68.868 -0.238 0.000 0.864 154 T HN -0.044 nan 8.240 nan 0.000 0.427 155 V N 2.226 121.804 119.914 -0.560 0.000 2.255 155 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 155 V C 3.073 178.866 176.094 -0.500 0.000 1.051 155 V CA 1.812 63.680 62.300 -0.720 0.000 1.018 155 V CB -1.442 29.670 31.823 -1.185 0.000 0.641 155 V HN 0.602 nan 8.190 nan 0.000 0.445 156 A N -0.243 122.346 122.820 -0.385 0.000 1.908 156 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 156 A C 1.835 179.306 177.584 -0.189 0.000 1.181 156 A CA 2.014 53.905 52.037 -0.242 0.000 0.627 156 A CB -0.602 18.285 19.000 -0.189 0.000 0.818 156 A HN 0.538 nan 8.150 nan 0.000 0.445 157 D N -0.481 119.796 120.400 -0.206 0.000 2.504 157 D HA 0.027 4.667 4.640 -0.000 0.000 0.243 157 D C 0.336 176.555 176.300 -0.136 0.000 1.203 157 D CA 0.045 53.943 54.000 -0.170 0.000 0.847 157 D CB -1.117 39.559 40.800 -0.207 0.000 0.973 157 D HN 0.323 nan 8.370 nan 0.000 0.490 158 N N 0.810 119.435 118.700 -0.125 0.000 2.725 158 N HA -0.312 4.428 4.740 -0.000 0.000 0.251 158 N C 0.108 175.573 175.510 -0.075 0.000 1.031 158 N CA 1.005 54.014 53.050 -0.068 0.000 0.720 158 N CB -1.497 37.008 38.487 0.029 0.000 0.930 158 N HN 0.304 nan 8.380 nan 0.000 0.543 159 A N -0.643 122.080 122.820 -0.162 0.000 2.783 159 A HA -0.176 4.144 4.320 -0.000 0.000 0.292 159 A C 1.185 178.734 177.584 -0.057 0.000 1.495 159 A CA 1.795 53.753 52.037 -0.131 0.000 0.787 159 A CB -2.105 16.856 19.000 -0.064 0.000 1.017 159 A HN 1.765 nan 8.150 nan 0.000 0.516 160 S N -3.511 112.131 115.700 -0.096 0.000 3.549 160 S HA -0.256 4.214 4.470 -0.000 0.000 0.366 160 S C 0.610 175.222 174.600 0.021 0.000 1.012 160 S CA 0.633 58.782 58.200 -0.086 0.000 1.141 160 S CB -2.667 60.481 63.200 -0.086 0.000 0.910 160 S HN 1.542 nan 8.310 nan 0.000 0.471 161 C N 0.736 120.058 119.300 0.036 0.000 2.652 161 C HA 0.556 5.016 4.460 -0.000 0.000 0.412 161 C C 1.891 176.943 174.990 0.103 0.000 1.294 161 C CA 0.421 59.497 59.018 0.097 0.000 2.127 161 C CB 0.520 28.334 27.740 0.124 0.000 2.691 161 C HN 0.832 nan 8.230 nan 0.000 0.615 162 G N 1.442 110.329 108.800 0.144 0.000 2.474 162 G HA2 0.562 4.522 3.960 -0.000 0.000 0.205 162 G HA3 0.562 4.522 3.960 -0.000 0.000 0.205 162 G C -0.033 174.984 174.900 0.195 0.000 1.934 162 G CA 0.766 45.950 45.100 0.141 0.000 0.713 162 G HN 1.042 nan 8.290 nan 0.000 0.773 163 V N -2.151 117.896 119.914 0.222 0.000 3.167 163 V HA 0.899 5.019 4.120 -0.000 0.000 0.310 163 V C -1.110 175.174 176.094 0.316 0.000 1.207 163 V CA -1.300 61.159 62.300 0.265 0.000 1.059 163 V CB 1.355 33.354 31.823 0.294 0.000 1.079 163 V HN 1.137 nan 8.190 nan 0.000 0.446 164 Y N 0.247 120.659 120.300 0.186 0.000 2.588 164 Y HA 0.910 5.460 4.550 -0.000 0.000 0.343 164 Y C -0.937 175.054 175.900 0.153 0.000 1.065 164 Y CA -1.153 57.026 58.100 0.133 0.000 1.038 164 Y CB 1.721 40.238 38.460 0.096 0.000 1.297 164 Y HN 1.045 nan 8.280 nan 0.000 0.467 165 V N 3.150 123.189 119.914 0.208 0.000 2.709 165 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 165 V C -1.555 174.629 176.094 0.151 0.000 1.062 165 V CA -0.952 61.414 62.300 0.111 0.000 0.901 165 V CB 1.550 33.402 31.823 0.048 0.000 1.003 165 V HN 0.851 nan 8.190 nan 0.000 0.425 166 I N 5.886 126.520 120.570 0.107 0.000 2.404 166 I HA 0.783 4.953 4.170 -0.000 0.000 0.293 166 I C 0.892 177.029 176.117 0.033 0.000 0.992 166 I CA 0.287 61.644 61.300 0.096 0.000 1.149 166 I CB 1.917 39.985 38.000 0.114 0.000 1.315 166 I HN 0.889 nan 8.210 nan 0.000 0.446 167 G N 3.171 111.982 108.800 0.018 0.000 3.019 167 G HA2 0.865 4.825 3.960 -0.000 0.000 0.152 167 G HA3 0.865 4.825 3.960 -0.000 0.000 0.152 167 G C -0.466 174.416 174.900 -0.030 0.000 1.320 167 G CA -0.380 44.714 45.100 -0.010 0.000 1.013 167 G HN 0.827 nan 8.290 nan 0.000 0.593 168 G N -1.579 107.202 108.800 -0.033 0.000 2.559 168 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 168 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 168 G C -3.364 171.523 174.900 -0.021 0.000 1.424 168 G CA -0.746 44.330 45.100 -0.040 0.000 0.786 168 G HN 0.502 nan 8.290 nan 0.000 0.485 169 P HA 0.479 nan 4.420 nan 0.000 0.274 169 P C -0.141 177.141 177.300 -0.031 0.000 1.237 169 P CA -0.164 62.922 63.100 -0.025 0.000 0.793 169 P CB 0.996 32.700 31.700 0.006 0.000 0.977 170 A N 2.243 124.996 122.820 -0.111 0.000 2.409 170 A HA 0.291 4.611 4.320 -0.000 0.000 0.262 170 A C -0.031 177.627 177.584 0.123 0.000 1.113 170 A CA -0.066 51.887 52.037 -0.140 0.000 0.790 170 A CB -0.273 18.324 19.000 -0.672 0.000 1.046 170 A HN 0.424 nan 8.150 nan 0.000 0.496 171 Q N 1.744 121.728 119.800 0.306 0.000 2.345 171 Q HA 0.399 4.739 4.340 -0.000 0.000 0.268 171 Q C -0.596 175.650 176.000 0.411 0.000 1.054 171 Q CA -0.915 55.084 55.803 0.326 0.000 0.835 171 Q CB 1.862 30.712 28.738 0.186 0.000 1.339 171 Q HN 0.703 nan 8.270 nan 0.000 0.447 172 R N 1.814 122.456 120.500 0.237 0.000 2.490 172 R HA 0.218 4.558 4.340 -0.000 0.000 0.278 172 R C -1.499 174.840 176.300 0.066 0.000 1.069 172 R CA -1.700 54.424 56.100 0.039 0.000 1.080 172 R CB 0.091 30.360 30.300 -0.052 0.000 1.030 172 R HN 0.415 nan 8.270 nan 0.000 0.491 173 P HA -0.051 nan 4.420 nan 0.000 0.221 173 P C 0.066 177.419 177.300 0.089 0.000 1.150 173 P CA 0.686 63.851 63.100 0.108 0.000 0.800 173 P CB 0.150 31.937 31.700 0.144 0.000 0.787 174 A N 0.386 123.219 122.820 0.022 0.000 2.537 174 A HA 0.379 4.699 4.320 -0.000 0.000 0.260 174 A C 1.589 179.179 177.584 0.011 0.000 1.082 174 A CA 0.775 52.804 52.037 -0.014 0.000 0.765 174 A CB -1.405 17.575 19.000 -0.033 0.000 1.019 174 A HN 0.409 nan 8.150 nan 0.000 0.507 175 G N 1.627 110.430 108.800 0.004 0.000 2.253 175 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.251 175 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.251 175 G C 0.301 175.235 174.900 0.056 0.000 0.998 175 G CA 0.209 45.323 45.100 0.023 0.000 0.621 175 G HN 0.793 nan 8.290 nan 0.000 0.524 176 L N 1.543 122.816 121.223 0.083 0.000 2.455 176 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 176 L C 0.163 177.108 176.870 0.125 0.000 1.174 176 L CA -0.148 54.754 54.840 0.104 0.000 0.869 176 L CB 0.716 42.848 42.059 0.122 0.000 1.130 176 L HN 0.189 nan 8.230 nan 0.000 0.474 177 D N 4.140 124.600 120.400 0.099 0.000 2.393 177 D HA 0.161 4.801 4.640 -0.000 0.000 0.232 177 D C 0.678 177.025 176.300 0.078 0.000 1.192 177 D CA 0.024 54.084 54.000 0.101 0.000 0.882 177 D CB 0.856 41.700 40.800 0.073 0.000 1.038 177 D HN 0.358 nan 8.370 nan 0.000 0.499 178 L N 3.309 124.590 121.223 0.096 0.000 2.529 178 L HA 0.139 4.479 4.340 -0.000 0.000 0.223 178 L C 2.258 178.977 176.870 -0.252 0.000 1.113 178 L CA 0.167 54.984 54.840 -0.037 0.000 0.861 178 L CB 0.099 42.168 42.059 0.017 0.000 1.012 178 L HN 0.329 nan 8.230 nan 0.000 0.461 179 K N 0.774 121.087 120.400 -0.145 0.000 2.099 179 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 179 K C 0.679 177.242 176.600 -0.062 0.000 1.047 179 K CA 0.969 57.162 56.287 -0.157 0.000 0.963 179 K CB 0.248 32.802 32.500 0.089 0.000 0.759 179 K HN 0.194 nan 8.250 nan 0.000 0.451 180 N N 0.641 119.337 118.700 -0.007 0.000 2.451 180 N HA 0.083 4.823 4.740 -0.000 0.000 0.264 180 N C -1.082 174.433 175.510 0.008 0.000 1.167 180 N CA -0.412 52.641 53.050 0.005 0.000 0.898 180 N CB 0.405 38.906 38.487 0.023 0.000 1.176 180 N HN 0.254 nan 8.380 nan 0.000 0.507 181 C N 0.115 119.413 119.300 -0.004 0.000 2.289 181 C HA 0.766 5.226 4.460 -0.000 0.000 0.340 181 C C 1.157 176.158 174.990 0.018 0.000 1.152 181 C CA -1.837 57.188 59.018 0.012 0.000 1.650 181 C CB -1.352 26.395 27.740 0.012 0.000 2.203 181 C HN 0.350 nan 8.230 nan 0.000 0.511 182 A N 6.476 129.312 122.820 0.027 0.000 2.462 182 A HA 0.573 4.893 4.320 -0.000 0.000 0.243 182 A C 0.081 177.693 177.584 0.048 0.000 1.076 182 A CA 0.011 52.067 52.037 0.031 0.000 0.773 182 A CB 0.288 19.305 19.000 0.028 0.000 1.010 182 A HN 1.025 nan 8.150 nan 0.000 0.493 183 M N 2.603 122.233 119.600 0.051 0.000 2.326 183 M HA 0.412 4.892 4.480 -0.000 0.000 0.306 183 M C -1.475 174.870 176.300 0.075 0.000 1.054 183 M CA -0.384 54.958 55.300 0.071 0.000 0.922 183 M CB 1.625 34.264 32.600 0.065 0.000 1.632 183 M HN 0.649 nan 8.290 nan 0.000 0.436 184 K N 5.624 126.084 120.400 0.101 0.000 2.378 184 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 184 K C -1.249 175.437 176.600 0.144 0.000 0.931 184 K CA -0.570 55.775 56.287 0.096 0.000 0.794 184 K CB 3.027 35.564 32.500 0.061 0.000 1.181 184 K HN 0.887 nan 8.250 nan 0.000 0.425 185 M N 1.834 121.513 119.600 0.130 0.000 2.326 185 M HA 0.256 4.736 4.480 -0.000 0.000 0.306 185 M C -0.843 175.556 176.300 0.165 0.000 1.054 185 M CA -0.347 55.054 55.300 0.169 0.000 0.922 185 M CB 2.038 34.737 32.600 0.164 0.000 1.632 185 M HN 0.744 nan 8.290 nan 0.000 0.436 186 T N 1.544 116.202 114.554 0.174 0.000 2.888 186 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 186 T C -0.725 173.997 174.700 0.037 0.000 1.017 186 T CA -0.940 61.218 62.100 0.097 0.000 1.022 186 T CB 1.742 70.647 68.868 0.063 0.000 1.013 186 T HN 0.852 nan 8.240 nan 0.000 0.465 187 R N 2.208 122.640 120.500 -0.114 0.000 2.387 187 R HA 0.318 4.658 4.340 -0.000 0.000 0.314 187 R C -0.283 175.842 176.300 -0.292 0.000 0.958 187 R CA -0.460 55.353 56.100 -0.478 0.000 0.846 187 R CB 0.324 30.271 30.300 -0.587 0.000 1.147 187 R HN 0.821 nan 8.270 nan 0.000 0.447 188 N N 4.235 122.758 118.700 -0.295 0.000 2.707 188 N HA -0.290 4.450 4.740 -0.000 0.000 0.253 188 N C -0.763 174.690 175.510 -0.095 0.000 0.998 188 N CA 1.399 54.352 53.050 -0.161 0.000 0.751 188 N CB -0.869 37.528 38.487 -0.150 0.000 0.920 188 N HN 0.956 nan 8.380 nan 0.000 0.539 189 N N -1.731 116.927 118.700 -0.070 0.000 2.925 189 N HA -0.187 4.553 4.740 -0.000 0.000 0.244 189 N C -0.632 174.863 175.510 -0.025 0.000 1.000 189 N CA 1.634 54.666 53.050 -0.030 0.000 0.895 189 N CB -0.589 37.884 38.487 -0.024 0.000 1.119 189 N HN 0.864 nan 8.380 nan 0.000 0.569 190 E N -0.042 120.137 120.200 -0.035 0.000 2.272 190 E HA 0.398 4.748 4.350 -0.000 0.000 0.269 190 E C -0.607 175.992 176.600 -0.002 0.000 0.877 190 E CA -0.766 55.623 56.400 -0.019 0.000 0.755 190 E CB 2.119 31.803 29.700 -0.026 0.000 1.192 190 E HN 0.025 nan 8.360 nan 0.000 0.422 191 E N 1.935 122.142 120.200 0.011 0.000 2.465 191 E HA -0.007 4.343 4.350 -0.000 0.000 0.260 191 E C 0.471 177.092 176.600 0.035 0.000 0.980 191 E CA 0.401 56.819 56.400 0.030 0.000 0.927 191 E CB 1.070 30.783 29.700 0.022 0.000 0.934 191 E HN 0.567 nan 8.360 nan 0.000 0.459 192 V N 0.319 120.270 119.914 0.063 0.000 3.485 192 V HA 0.324 4.444 4.120 -0.000 0.000 0.280 192 V C 0.263 176.395 176.094 0.063 0.000 1.495 192 V CA -0.077 62.264 62.300 0.068 0.000 1.018 192 V CB 1.017 32.909 31.823 0.115 0.000 0.818 192 V HN 0.357 nan 8.190 nan 0.000 0.436 193 S N 0.248 115.989 115.700 0.068 0.000 2.537 193 S HA 0.779 5.249 4.470 -0.000 0.000 0.271 193 S C -0.782 173.852 174.600 0.056 0.000 1.148 193 S CA 0.437 58.668 58.200 0.053 0.000 0.868 193 S CB 2.003 65.232 63.200 0.049 0.000 1.115 193 S HN 1.469 nan 8.310 nan 0.000 0.461 194 S N 1.842 117.571 115.700 0.048 0.000 2.625 194 S HA 1.015 5.485 4.470 -0.000 0.000 0.271 194 S C -0.027 174.605 174.600 0.054 0.000 1.161 194 S CA -0.149 58.082 58.200 0.051 0.000 0.820 194 S CB 1.015 64.239 63.200 0.041 0.000 1.137 194 S HN 1.855 nan 8.310 nan 0.000 0.470 195 G N 0.262 109.093 108.800 0.051 0.000 2.356 195 G HA2 0.660 4.620 3.960 -0.000 0.000 0.281 195 G HA3 0.660 4.620 3.960 -0.000 0.000 0.281 195 G C -2.013 172.907 174.900 0.033 0.000 1.246 195 G CA -0.442 44.687 45.100 0.050 0.000 0.889 195 G HN 1.238 nan 8.290 nan 0.000 0.486 196 R N -1.606 118.905 120.500 0.018 0.000 2.712 196 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 196 R C 1.038 177.323 176.300 -0.025 0.000 1.032 196 R CA -0.243 55.857 56.100 0.000 0.000 0.874 196 R CB 0.999 31.297 30.300 -0.004 0.000 1.256 196 R HN 1.319 nan 8.270 nan 0.000 0.468 197 G N 0.534 109.309 108.800 -0.042 0.000 2.507 197 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.221 197 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.221 197 G C 1.241 176.085 174.900 -0.094 0.000 1.119 197 G CA 1.351 46.399 45.100 -0.087 0.000 0.751 197 G HN 0.730 nan 8.290 nan 0.000 0.574 198 S N 0.477 116.134 115.700 -0.071 0.000 2.474 198 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 198 S C 1.778 176.322 174.600 -0.094 0.000 0.997 198 S CA 1.231 59.398 58.200 -0.054 0.000 0.949 198 S CB -0.160 63.023 63.200 -0.028 0.000 0.766 198 S HN 0.613 nan 8.310 nan 0.000 0.517 199 E N 0.065 120.178 120.200 -0.146 0.000 2.347 199 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 199 E C 0.359 176.698 176.600 -0.434 0.000 1.008 199 E CA 0.320 56.523 56.400 -0.327 0.000 0.852 199 E CB -0.121 29.355 29.700 -0.372 0.000 0.783 199 E HN 0.532 nan 8.360 nan 0.000 0.505 200 C N 2.236 121.418 119.300 -0.198 0.000 2.225 200 C HA 0.244 4.704 4.460 -0.000 0.000 0.437 200 C C 1.183 176.149 174.990 -0.040 0.000 1.039 200 C CA -0.322 58.637 59.018 -0.098 0.000 1.406 200 C CB -2.225 25.502 27.740 -0.022 0.000 1.548 200 C HN 0.502 nan 8.230 nan 0.000 0.515 201 L N 3.888 125.073 121.223 -0.063 0.000 3.839 201 L HA -0.290 4.050 4.340 -0.000 0.000 0.416 201 L C 1.520 178.401 176.870 0.018 0.000 1.195 201 L CA 1.017 55.842 54.840 -0.024 0.000 0.946 201 L CB -1.549 40.507 42.059 -0.004 0.000 1.891 201 L HN 1.098 nan 8.230 nan 0.000 0.963 202 G N -1.269 107.528 108.800 -0.004 0.000 2.347 202 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.247 202 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.247 202 G C 0.117 175.090 174.900 0.121 0.000 1.037 202 G CA 0.596 45.716 45.100 0.034 0.000 0.622 202 G HN 0.779 nan 8.290 nan 0.000 0.521 203 H N -0.488 118.603 119.070 0.033 0.000 3.156 203 H HA 0.280 4.836 4.556 -0.000 0.000 0.319 203 H C -2.506 172.876 175.328 0.090 0.000 1.067 203 H CA -0.202 55.898 56.048 0.085 0.000 1.417 203 H CB 1.474 31.332 29.762 0.161 0.000 2.050 203 H HN -0.037 nan 8.280 nan 0.000 0.473 204 P HA -0.101 nan 4.420 nan 0.000 0.217 204 P C 1.745 179.152 177.300 0.178 0.000 1.148 204 P CA 1.117 64.273 63.100 0.094 0.000 0.828 204 P CB 0.318 32.011 31.700 -0.010 0.000 0.783 205 L N -1.528 119.903 121.223 0.346 0.000 2.376 205 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 205 L C 1.906 178.833 176.870 0.096 0.000 1.133 205 L CA 0.916 55.761 54.840 0.008 0.000 0.816 205 L CB -0.826 40.900 42.059 -0.554 0.000 0.933 205 L HN 0.038 nan 8.230 nan 0.000 0.449 206 N N 0.863 119.739 118.700 0.294 0.000 2.142 206 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 206 N C 1.982 177.620 175.510 0.214 0.000 1.023 206 N CA 1.492 54.699 53.050 0.263 0.000 0.852 206 N CB -0.174 38.448 38.487 0.225 0.000 0.998 206 N HN 0.285 nan 8.380 nan 0.000 0.424 207 A N 0.993 123.916 122.820 0.172 0.000 1.902 207 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 207 A C 2.356 180.076 177.584 0.226 0.000 1.181 207 A CA 1.933 54.076 52.037 0.177 0.000 0.623 207 A CB -0.793 18.273 19.000 0.110 0.000 0.818 207 A HN 0.315 nan 8.150 nan 0.000 0.443 208 A N -0.646 122.249 122.820 0.126 0.000 1.898 208 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 208 A C 2.238 179.858 177.584 0.060 0.000 1.181 208 A CA 1.714 53.790 52.037 0.064 0.000 0.620 208 A CB -0.896 18.089 19.000 -0.025 0.000 0.819 208 A HN 0.363 nan 8.150 nan 0.000 0.442 209 V N -1.935 118.022 119.914 0.072 0.000 2.295 209 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 209 V C 2.189 178.348 176.094 0.107 0.000 1.049 209 V CA 1.969 64.308 62.300 0.066 0.000 1.024 209 V CB -1.002 30.886 31.823 0.108 0.000 0.648 209 V HN 0.870 nan 8.190 nan 0.000 0.447 210 W N 0.470 121.782 121.300 0.020 0.000 2.318 210 W HA -0.280 4.380 4.660 -0.000 0.000 0.313 210 W C 2.215 178.736 176.519 0.004 0.000 1.221 210 W CA 2.213 59.574 57.345 0.028 0.000 1.266 210 W CB -0.366 29.128 29.460 0.058 0.000 1.150 210 W HN 0.237 nan 8.180 nan 0.000 0.496 211 L N 1.533 122.858 121.223 0.170 0.000 2.027 211 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 211 L C 2.530 179.236 176.870 -0.274 0.000 1.074 211 L CA 2.825 57.605 54.840 -0.100 0.000 0.745 211 L CB -1.493 40.641 42.059 0.125 0.000 0.898 211 L HN 0.069 nan 8.230 nan 0.000 0.433 212 A N -0.279 122.447 122.820 -0.157 0.000 1.917 212 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 212 A C 2.423 179.879 177.584 -0.213 0.000 1.182 212 A CA 2.070 54.008 52.037 -0.165 0.000 0.633 212 A CB -0.591 18.346 19.000 -0.105 0.000 0.819 212 A HN 0.534 nan 8.150 nan 0.000 0.448 213 R N -0.740 119.619 120.500 -0.236 0.000 2.062 213 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 213 R C 2.310 178.408 176.300 -0.337 0.000 1.136 213 R CA 1.320 57.272 56.100 -0.248 0.000 0.948 213 R CB -0.298 29.869 30.300 -0.221 0.000 0.845 213 R HN 0.312 nan 8.270 nan 0.000 0.430 214 K N 0.397 120.475 120.400 -0.537 0.000 2.020 214 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 214 K C 2.074 178.414 176.600 -0.433 0.000 1.050 214 K CA 1.533 57.480 56.287 -0.568 0.000 0.929 214 K CB -0.178 31.793 32.500 -0.882 0.000 0.714 214 K HN 0.136 nan 8.250 nan 0.000 0.443 215 M N 0.043 119.367 119.600 -0.460 0.000 2.108 215 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 215 M C 2.348 178.498 176.300 -0.250 0.000 1.066 215 M CA 1.535 56.603 55.300 -0.385 0.000 1.107 215 M CB -1.310 31.070 32.600 -0.367 0.000 1.356 215 M HN 0.119 nan 8.290 nan 0.000 0.406 216 A N 0.299 122.989 122.820 -0.217 0.000 1.902 216 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 216 A C 2.412 179.912 177.584 -0.140 0.000 1.181 216 A CA 2.359 54.304 52.037 -0.154 0.000 0.623 216 A CB -0.882 18.038 19.000 -0.134 0.000 0.818 216 A HN 0.611 nan 8.150 nan 0.000 0.443 217 S N -1.214 114.388 115.700 -0.163 0.000 2.489 217 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 217 S C 1.362 175.886 174.600 -0.126 0.000 0.995 217 S CA 0.912 59.032 58.200 -0.133 0.000 0.934 217 S CB -0.246 62.871 63.200 -0.138 0.000 0.771 217 S HN 0.175 nan 8.310 nan 0.000 0.522 218 L N 1.730 122.861 121.223 -0.153 0.000 2.599 218 L HA 0.388 4.728 4.340 -0.000 0.000 0.230 218 L C 1.881 178.688 176.870 -0.105 0.000 1.141 218 L CA 0.749 55.509 54.840 -0.133 0.000 0.877 218 L CB -1.078 40.887 42.059 -0.157 0.000 1.009 218 L HN 0.612 nan 8.230 nan 0.000 0.447 219 G N -0.058 108.683 108.800 -0.098 0.000 2.153 219 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 219 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 219 G C 0.369 175.229 174.900 -0.066 0.000 0.994 219 G CA 0.335 45.391 45.100 -0.072 0.000 0.698 219 G HN 0.507 nan 8.290 nan 0.000 0.521 220 E N 0.623 120.768 120.200 -0.091 0.000 3.406 220 E HA 0.296 4.646 4.350 -0.000 0.000 0.210 220 E C -2.732 173.799 176.600 -0.115 0.000 1.167 220 E CA -1.973 54.377 56.400 -0.082 0.000 1.132 220 E CB 1.296 30.954 29.700 -0.069 0.000 1.309 220 E HN 0.286 nan 8.360 nan 0.000 0.424 221 P HA -0.045 nan 4.420 nan 0.000 0.267 221 P C 0.039 177.277 177.300 -0.104 0.000 1.200 221 P CA -0.014 63.021 63.100 -0.109 0.000 0.772 221 P CB 0.687 32.338 31.700 -0.081 0.000 0.855 222 L N 2.892 124.046 121.223 -0.116 0.000 2.490 222 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 222 L C 1.391 178.221 176.870 -0.068 0.000 1.201 222 L CA 0.351 55.133 54.840 -0.098 0.000 0.869 222 L CB -0.112 41.886 42.059 -0.102 0.000 1.123 222 L HN 0.304 nan 8.230 nan 0.000 0.484 223 R N 1.130 121.598 120.500 -0.054 0.000 2.536 223 R HA 0.257 4.597 4.340 -0.000 0.000 0.279 223 R C 0.040 176.324 176.300 -0.027 0.000 1.001 223 R CA -0.727 55.351 56.100 -0.036 0.000 1.027 223 R CB 1.397 31.681 30.300 -0.026 0.000 1.096 223 R HN 0.587 nan 8.270 nan 0.000 0.502 224 T N -0.369 114.173 114.554 -0.020 0.000 2.933 224 T HA 0.121 4.471 4.350 -0.000 0.000 0.306 224 T C 1.273 175.975 174.700 0.003 0.000 1.045 224 T CA 1.428 63.522 62.100 -0.011 0.000 1.143 224 T CB 0.182 69.044 68.868 -0.010 0.000 1.003 224 T HN 0.801 nan 8.240 nan 0.000 0.540 225 G N 3.819 112.628 108.800 0.016 0.000 2.241 225 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 225 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 225 G C -0.029 174.891 174.900 0.033 0.000 0.998 225 G CA 0.130 45.252 45.100 0.037 0.000 0.621 225 G HN 0.840 nan 8.290 nan 0.000 0.519 226 D N 0.267 120.672 120.400 0.009 0.000 2.449 226 D HA 0.404 5.044 4.640 -0.000 0.000 0.236 226 D C 0.586 176.888 176.300 0.003 0.000 1.149 226 D CA 0.200 54.196 54.000 -0.005 0.000 0.878 226 D CB 1.136 41.916 40.800 -0.032 0.000 1.198 226 D HN 0.460 nan 8.370 nan 0.000 0.446 227 I N 1.885 122.449 120.570 -0.011 0.000 2.412 227 I HA 0.361 4.531 4.170 -0.000 0.000 0.296 227 I C -0.772 175.307 176.117 -0.063 0.000 0.987 227 I CA -0.625 60.662 61.300 -0.021 0.000 1.180 227 I CB 0.751 38.739 38.000 -0.018 0.000 1.340 227 I HN 0.203 nan 8.210 nan 0.000 0.455 228 I N 7.928 128.469 120.570 -0.049 0.000 2.418 228 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 228 I C -0.832 175.255 176.117 -0.050 0.000 1.008 228 I CA -0.603 60.669 61.300 -0.047 0.000 1.104 228 I CB 1.688 39.676 38.000 -0.020 0.000 1.264 228 I HN 0.389 nan 8.210 nan 0.000 0.438 229 L N 5.977 127.158 121.223 -0.070 0.000 2.260 229 L HA 0.242 4.582 4.340 -0.000 0.000 0.289 229 L C 1.331 178.208 176.870 0.012 0.000 1.057 229 L CA -0.237 54.573 54.840 -0.050 0.000 0.811 229 L CB 1.207 43.209 42.059 -0.096 0.000 1.184 229 L HN 0.701 nan 8.230 nan 0.000 0.429 230 T N -1.163 113.406 114.554 0.026 0.000 3.129 230 T HA 0.368 4.718 4.350 -0.000 0.000 0.251 230 T C 0.770 175.505 174.700 0.059 0.000 1.117 230 T CA 0.186 62.315 62.100 0.049 0.000 1.034 230 T CB 0.127 69.020 68.868 0.042 0.000 0.968 230 T HN 0.875 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 0.395 4.355 3.960 -0.000 0.000 0.686 231 G HA3 0.395 4.355 3.960 -0.000 0.000 0.686 231 G C -0.364 174.588 174.900 0.087 0.000 1.274 231 G CA -0.676 44.467 45.100 0.072 0.000 0.874 231 G HN 0.886 nan 8.290 nan 0.000 0.631 232 A N -0.011 122.875 122.820 0.109 0.000 2.520 232 A HA 0.588 4.908 4.320 -0.000 0.000 0.245 232 A C 1.549 179.277 177.584 0.240 0.000 1.072 232 A CA 0.549 52.655 52.037 0.115 0.000 0.761 232 A CB 0.203 19.201 19.000 -0.002 0.000 1.004 232 A HN 1.299 nan 8.150 nan 0.000 0.499 233 L N 2.272 123.582 121.223 0.145 0.000 2.375 233 L HA 0.239 4.579 4.340 -0.000 0.000 0.215 233 L C 1.340 178.307 176.870 0.162 0.000 1.108 233 L CA 0.881 55.796 54.840 0.125 0.000 0.830 233 L CB -0.146 41.953 42.059 0.068 0.000 0.959 233 L HN 0.833 nan 8.230 nan 0.000 0.457 234 G N -1.479 107.410 108.800 0.149 0.000 2.649 234 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 234 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 234 G C -2.990 171.910 174.900 -0.001 0.000 1.426 234 G CA -0.849 44.324 45.100 0.122 0.000 0.794 234 G HN -0.346 nan 8.290 nan 0.000 0.483 235 P HA 0.233 nan 4.420 nan 0.000 0.268 235 P C 0.536 177.768 177.300 -0.113 0.000 1.205 235 P CA -0.173 62.855 63.100 -0.120 0.000 0.771 235 P CB 0.548 32.202 31.700 -0.077 0.000 0.858 236 M N 2.402 121.902 119.600 -0.166 0.000 2.226 236 M HA 0.456 4.936 4.480 -0.000 0.000 0.324 236 M C -0.204 175.992 176.300 -0.173 0.000 1.112 236 M CA -0.464 54.729 55.300 -0.179 0.000 1.176 236 M CB 0.615 33.072 32.600 -0.238 0.000 1.430 236 M HN 0.158 nan 8.290 nan 0.000 0.462 237 V N 0.246 120.057 119.914 -0.171 0.000 2.962 237 V HA 0.919 5.039 4.120 -0.000 0.000 0.313 237 V C -0.327 175.672 176.094 -0.157 0.000 1.099 237 V CA -0.669 61.559 62.300 -0.119 0.000 0.971 237 V CB 1.513 33.346 31.823 0.015 0.000 1.028 237 V HN 1.208 nan 8.190 nan 0.000 0.430 238 A N 3.587 126.345 122.820 -0.104 0.000 2.440 238 A HA 0.635 4.955 4.320 -0.000 0.000 0.251 238 A C -0.038 177.546 177.584 0.001 0.000 1.089 238 A CA -0.189 51.792 52.037 -0.095 0.000 0.779 238 A CB 0.367 19.326 19.000 -0.068 0.000 1.022 238 A HN 1.435 nan 8.150 nan 0.000 0.492 239 V N 3.784 123.659 119.914 -0.065 0.000 2.439 239 V HA 0.226 4.346 4.120 -0.000 0.000 0.282 239 V C 0.125 176.279 176.094 0.099 0.000 1.039 239 V CA -0.386 61.880 62.300 -0.057 0.000 0.913 239 V CB 0.978 32.500 31.823 -0.501 0.000 0.983 239 V HN 1.011 nan 8.190 nan 0.000 0.460 240 N N 2.103 120.841 118.700 0.063 0.000 2.362 240 N HA 0.714 5.454 4.740 -0.000 0.000 0.299 240 N C -0.210 175.094 175.510 -0.344 0.000 1.170 240 N CA -0.692 52.311 53.050 -0.079 0.000 0.825 240 N CB 1.394 39.822 38.487 -0.098 0.000 1.299 240 N HN 0.850 nan 8.380 nan 0.000 0.502 241 A N 0.448 122.681 122.820 -0.977 0.000 2.584 241 A HA 0.346 4.666 4.320 -0.000 0.000 0.239 241 A C 1.511 178.927 177.584 -0.280 0.000 1.043 241 A CA 0.979 52.503 52.037 -0.856 0.000 0.756 241 A CB -1.133 17.358 19.000 -0.849 0.000 0.963 241 A HN 1.044 nan 8.150 nan 0.000 0.511 242 G N 2.034 110.788 108.800 -0.078 0.000 2.205 242 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.261 242 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.261 242 G C 0.042 174.958 174.900 0.025 0.000 0.980 242 G CA 0.419 45.513 45.100 -0.010 0.000 0.632 242 G HN 0.904 nan 8.290 nan 0.000 0.533 243 D N 0.384 120.812 120.400 0.046 0.000 2.488 243 D HA 0.345 4.985 4.640 -0.000 0.000 0.238 243 D C 0.796 177.150 176.300 0.089 0.000 1.138 243 D CA 0.319 54.309 54.000 -0.018 0.000 0.873 243 D CB 0.595 41.369 40.800 -0.044 0.000 1.183 243 D HN 0.471 nan 8.370 nan 0.000 0.458 244 R N 2.935 123.366 120.500 -0.115 0.000 2.360 244 R HA 0.317 4.657 4.340 -0.000 0.000 0.318 244 R C -1.202 174.998 176.300 -0.167 0.000 0.950 244 R CA -0.544 55.540 56.100 -0.027 0.000 0.837 244 R CB 0.325 30.610 30.300 -0.025 0.000 1.165 244 R HN 0.199 nan 8.270 nan 0.000 0.458 245 F N 2.037 122.063 119.950 0.127 0.000 2.450 245 F HA 0.357 4.884 4.527 -0.000 0.000 0.332 245 F C 0.205 176.044 175.800 0.066 0.000 1.093 245 F CA -0.464 57.600 58.000 0.108 0.000 1.003 245 F CB 1.968 41.063 39.000 0.157 0.000 1.151 245 F HN 0.495 nan 8.300 nan 0.000 0.474 246 E N 1.954 122.301 120.200 0.244 0.000 2.278 246 E HA 0.730 5.080 4.350 -0.000 0.000 0.272 246 E C -1.853 174.838 176.600 0.152 0.000 0.890 246 E CA -0.751 55.733 56.400 0.140 0.000 0.770 246 E CB 1.639 31.398 29.700 0.097 0.000 1.212 246 E HN 0.709 nan 8.360 nan 0.000 0.415 247 A N 4.520 127.379 122.820 0.064 0.000 2.350 247 A HA 0.578 4.898 4.320 -0.000 0.000 0.324 247 A C -1.247 176.308 177.584 -0.048 0.000 1.118 247 A CA -0.624 51.464 52.037 0.085 0.000 0.783 247 A CB 0.931 19.980 19.000 0.080 0.000 1.236 247 A HN 0.726 nan 8.150 nan 0.000 0.457 248 H N 1.724 120.827 119.070 0.054 0.000 2.505 248 H HA 0.457 5.013 4.556 -0.000 0.000 0.338 248 H C -1.201 174.151 175.328 0.040 0.000 1.057 248 H CA -0.193 55.881 56.048 0.043 0.000 1.202 248 H CB 1.634 31.418 29.762 0.037 0.000 1.466 248 H HN 0.497 nan 8.280 nan 0.000 0.499 249 I N 2.578 123.219 120.570 0.118 0.000 2.382 249 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 249 I C 0.623 176.790 176.117 0.083 0.000 1.007 249 I CA -0.396 60.955 61.300 0.085 0.000 1.142 249 I CB 1.687 39.721 38.000 0.056 0.000 1.289 249 I HN 0.454 nan 8.210 nan 0.000 0.453 250 E N 5.084 125.329 120.200 0.076 0.000 2.480 250 E HA 0.047 4.397 4.350 -0.000 0.000 0.258 250 E C 1.208 177.843 176.600 0.057 0.000 0.984 250 E CA 1.169 57.608 56.400 0.066 0.000 0.930 250 E CB 0.470 30.200 29.700 0.050 0.000 0.936 250 E HN 0.952 nan 8.360 nan 0.000 0.466 251 G N 3.852 112.688 108.800 0.059 0.000 2.212 251 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.266 251 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.266 251 G C 0.723 175.660 174.900 0.061 0.000 0.978 251 G CA 0.581 45.715 45.100 0.057 0.000 0.632 251 G HN 0.605 nan 8.290 nan 0.000 0.537 252 I N -0.670 119.937 120.570 0.061 0.000 3.570 252 I HA 0.571 4.741 4.170 -0.000 0.000 0.270 252 I C 1.586 177.734 176.117 0.051 0.000 1.162 252 I CA 1.141 62.477 61.300 0.060 0.000 1.413 252 I CB 0.784 38.818 38.000 0.056 0.000 1.437 252 I HN 0.735 nan 8.210 nan 0.000 0.457 253 G N 0.219 109.045 108.800 0.044 0.000 2.373 253 G HA2 0.286 4.246 3.960 -0.000 0.000 0.250 253 G HA3 0.286 4.246 3.960 -0.000 0.000 0.250 253 G C -1.382 173.509 174.900 -0.015 0.000 1.304 253 G CA 0.087 45.201 45.100 0.023 0.000 0.948 253 G HN 0.368 nan 8.290 nan 0.000 0.474 254 S N -1.524 114.132 115.700 -0.072 0.000 2.556 254 S HA 0.843 5.313 4.470 -0.000 0.000 0.271 254 S C -1.003 173.524 174.600 -0.121 0.000 1.135 254 S CA -0.058 58.030 58.200 -0.187 0.000 0.858 254 S CB 1.807 64.735 63.200 -0.453 0.000 1.114 254 S HN 1.937 nan 8.310 nan 0.000 0.468 255 V N -0.266 119.581 119.914 -0.112 0.000 2.876 255 V HA 1.005 5.125 4.120 -0.000 0.000 0.312 255 V C -0.045 176.031 176.094 -0.030 0.000 1.085 255 V CA -0.637 61.637 62.300 -0.044 0.000 0.945 255 V CB 1.077 32.902 31.823 0.004 0.000 1.017 255 V HN 1.509 nan 8.190 nan 0.000 0.428 256 A N 2.092 124.907 122.820 -0.008 0.000 2.475 256 A HA 1.069 5.389 4.320 -0.000 0.000 0.301 256 A C -0.468 177.124 177.584 0.013 0.000 1.059 256 A CA -0.220 51.830 52.037 0.022 0.000 0.710 256 A CB 2.002 21.005 19.000 0.006 0.000 1.288 256 A HN 2.188 nan 8.150 nan 0.000 0.408 257 A N 0.716 123.560 122.820 0.040 0.000 2.520 257 A HA 0.851 5.171 4.320 -0.000 0.000 0.298 257 A C -0.519 177.046 177.584 -0.032 0.000 1.051 257 A CA -0.424 51.571 52.037 -0.071 0.000 0.690 257 A CB 1.410 20.313 19.000 -0.162 0.000 1.281 257 A HN 1.003 nan 8.150 nan 0.000 0.402 258 T N 1.375 115.833 114.554 -0.162 0.000 2.841 258 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 258 T C -0.873 173.697 174.700 -0.217 0.000 1.000 258 T CA -0.048 62.018 62.100 -0.056 0.000 0.977 258 T CB 0.643 69.496 68.868 -0.024 0.000 0.979 258 T HN 0.343 nan 8.240 nan 0.000 0.446 259 F N 1.982 121.977 119.950 0.076 0.000 2.422 259 F HA 0.483 5.010 4.527 -0.000 0.000 0.333 259 F C 1.507 177.342 175.800 0.058 0.000 1.095 259 F CA -0.717 57.341 58.000 0.097 0.000 1.038 259 F CB 1.363 40.497 39.000 0.223 0.000 1.156 259 F HN 0.682 nan 8.300 nan 0.000 0.483 260 S N 1.414 117.243 115.700 0.216 0.000 2.562 260 S HA 0.455 4.925 4.470 -0.000 0.000 0.256 260 S C 0.135 174.795 174.600 0.100 0.000 1.248 260 S CA -0.678 57.599 58.200 0.128 0.000 0.988 260 S CB 0.419 63.686 63.200 0.113 0.000 1.035 260 S HN 0.534 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.735 115.700 0.058 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 261 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517