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 3b7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcADH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.224 176.300 -0.127 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 1 M CB 0.000 32.459 32.600 -0.235 0.000 1.302 2 P HA 0.598 nan 4.420 nan 0.000 0.279 2 P C -2.708 174.644 177.300 0.088 0.000 1.252 2 P CA -0.762 62.317 63.100 -0.036 0.000 0.811 2 P CB -0.472 31.199 31.700 -0.048 0.000 1.035 3 P HA 0.210 nan 4.420 nan 0.000 0.272 3 P C -0.084 177.294 177.300 0.130 0.000 1.230 3 P CA -0.126 63.032 63.100 0.097 0.000 0.788 3 P CB 0.715 32.445 31.700 0.051 0.000 0.949 4 I N 1.884 122.522 120.570 0.114 0.000 2.421 4 I HA 0.034 4.205 4.170 0.001 0.000 0.291 4 I C 1.393 177.552 176.117 0.071 0.000 1.089 4 I CA 0.383 61.747 61.300 0.106 0.000 1.354 4 I CB 0.320 38.324 38.000 0.006 0.000 1.413 4 I HN 0.504 nan 8.210 nan 0.000 0.513 5 T N 0.841 115.449 114.554 0.091 0.000 3.041 5 T HA 0.105 4.456 4.350 0.001 0.000 0.276 5 T C 0.827 175.557 174.700 0.049 0.000 0.948 5 T CA -0.279 61.854 62.100 0.055 0.000 0.885 5 T CB 0.365 69.256 68.868 0.038 0.000 1.175 5 T HN 0.412 nan 8.240 nan 0.000 0.529 6 Q N 1.265 121.111 119.800 0.076 0.000 2.286 6 Q HA 0.357 4.698 4.340 0.001 0.000 0.281 6 Q C 0.914 176.922 176.000 0.014 0.000 0.897 6 Q CA -0.028 55.779 55.803 0.007 0.000 1.023 6 Q CB 0.821 29.531 28.738 -0.047 0.000 1.151 6 Q HN 0.529 nan 8.270 nan 0.000 0.445 7 Q N 0.869 120.730 119.800 0.102 0.000 2.096 7 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 7 Q C 2.021 178.030 176.000 0.015 0.000 0.982 7 Q CA 2.113 58.016 55.803 0.167 0.000 0.850 7 Q CB -0.289 28.518 28.738 0.115 0.000 0.901 7 Q HN 0.517 nan 8.270 nan 0.000 0.422 8 A N -0.127 122.662 122.820 -0.053 0.000 1.883 8 A HA -0.223 4.098 4.320 0.001 0.000 0.217 8 A C 2.267 179.705 177.584 -0.243 0.000 1.186 8 A CA 2.050 54.024 52.037 -0.106 0.000 0.624 8 A CB -1.034 17.913 19.000 -0.088 0.000 0.822 8 A HN 0.403 nan 8.150 nan 0.000 0.444 9 T N -0.376 113.955 114.554 -0.372 0.000 2.737 9 T HA -0.094 4.256 4.350 0.001 0.000 0.265 9 T C 1.918 176.145 174.700 -0.788 0.000 1.038 9 T CA 1.566 63.197 62.100 -0.782 0.000 1.144 9 T CB -0.483 67.879 68.868 -0.844 0.000 0.866 9 T HN 0.152 nan 8.240 nan 0.000 0.434 10 V N 2.456 122.054 119.914 -0.526 0.000 2.295 10 V HA -0.194 3.926 4.120 0.001 0.000 0.246 10 V C 3.015 178.902 176.094 -0.344 0.000 1.049 10 V CA 2.216 64.198 62.300 -0.531 0.000 1.024 10 V CB -1.470 29.777 31.823 -0.961 0.000 0.648 10 V HN 0.735 nan 8.190 nan 0.000 0.447 11 T N -1.384 113.050 114.554 -0.201 0.000 2.995 11 T HA -0.004 4.347 4.350 0.001 0.000 0.269 11 T C 1.817 176.490 174.700 -0.045 0.000 1.091 11 T CA 1.236 63.301 62.100 -0.058 0.000 1.128 11 T CB -0.250 68.635 68.868 0.028 0.000 0.891 11 T HN 0.456 nan 8.240 nan 0.000 0.492 12 A N 0.403 123.161 122.820 -0.103 0.000 1.930 12 A HA 0.169 4.490 4.320 0.001 0.000 0.215 12 A C 1.997 179.719 177.584 0.229 0.000 1.176 12 A CA 0.683 52.732 52.037 0.019 0.000 0.632 12 A CB -0.758 18.217 19.000 -0.042 0.000 0.819 12 A HN 0.657 nan 8.150 nan 0.000 0.445 13 W N -1.326 119.921 121.300 -0.089 0.000 2.762 13 W HA 0.269 4.929 4.660 0.000 0.000 0.265 13 W C 1.577 178.038 176.519 -0.096 0.000 1.263 13 W CA -0.420 56.866 57.345 -0.098 0.000 1.411 13 W CB -1.062 28.315 29.460 -0.138 0.000 1.065 13 W HN 0.216 nan 8.180 nan 0.000 0.609 14 L N 1.167 122.447 121.223 0.096 0.000 2.043 14 L HA -0.159 4.182 4.340 0.001 0.000 0.212 14 L C -0.474 176.418 176.870 0.038 0.000 1.075 14 L CA 2.208 57.064 54.840 0.027 0.000 0.752 14 L CB -2.079 39.960 42.059 -0.034 0.000 0.891 14 L HN -0.195 nan 8.230 nan 0.000 0.432 15 P HA -0.136 nan 4.420 nan 0.000 0.230 15 P C 1.240 178.560 177.300 0.034 0.000 1.158 15 P CA 0.952 64.075 63.100 0.038 0.000 0.769 15 P CB -0.043 31.681 31.700 0.041 0.000 0.807 16 Q N -0.927 118.897 119.800 0.040 0.000 2.378 16 Q HA 0.024 4.365 4.340 0.001 0.000 0.205 16 Q C 0.314 176.312 176.000 -0.004 0.000 0.954 16 Q CA 0.191 55.999 55.803 0.009 0.000 0.901 16 Q CB -0.120 28.605 28.738 -0.021 0.000 0.981 16 Q HN 0.108 nan 8.270 nan 0.000 0.483 17 V N 2.565 122.484 119.914 0.008 0.000 2.617 17 V HA -0.062 4.058 4.120 0.001 0.000 0.304 17 V C -0.025 176.076 176.094 0.012 0.000 1.040 17 V CA 0.431 62.735 62.300 0.008 0.000 1.149 17 V CB 0.636 32.469 31.823 0.017 0.000 0.914 17 V HN 0.134 nan 8.190 nan 0.000 0.487 18 D N 3.783 124.191 120.400 0.013 0.000 2.471 18 D HA 0.524 5.165 4.640 0.001 0.000 0.245 18 D C 0.660 176.977 176.300 0.028 0.000 1.116 18 D CA -0.088 53.923 54.000 0.017 0.000 0.853 18 D CB 1.936 42.742 40.800 0.010 0.000 1.123 18 D HN 0.486 nan 8.370 nan 0.000 0.540 19 A N 2.988 125.828 122.820 0.032 0.000 2.024 19 A HA -0.161 4.160 4.320 0.001 0.000 0.220 19 A C 2.054 179.663 177.584 0.042 0.000 1.164 19 A CA 1.880 53.941 52.037 0.041 0.000 0.643 19 A CB -0.261 18.763 19.000 0.040 0.000 0.806 19 A HN 0.509 nan 8.150 nan 0.000 0.451 20 S N -1.151 114.570 115.700 0.035 0.000 2.383 20 S HA -0.153 4.318 4.470 0.001 0.000 0.227 20 S C 2.131 176.758 174.600 0.045 0.000 1.026 20 S CA 1.306 59.527 58.200 0.036 0.000 0.981 20 S CB -0.329 62.888 63.200 0.028 0.000 0.818 20 S HN 0.627 nan 8.310 nan 0.000 0.472 21 Q N 0.589 120.415 119.800 0.044 0.000 2.079 21 Q HA -0.016 4.325 4.340 0.001 0.000 0.200 21 Q C 2.244 178.290 176.000 0.077 0.000 0.974 21 Q CA 1.265 57.102 55.803 0.055 0.000 0.840 21 Q CB -0.426 28.336 28.738 0.039 0.000 0.898 21 Q HN 0.611 nan 8.270 nan 0.000 0.430 22 I N 1.104 121.715 120.570 0.069 0.000 2.127 22 I HA -0.285 3.886 4.170 0.001 0.000 0.241 22 I C 2.574 178.740 176.117 0.081 0.000 1.075 22 I CA 1.853 63.202 61.300 0.081 0.000 1.334 22 I CB -0.759 37.283 38.000 0.071 0.000 1.040 22 I HN 0.278 nan 8.210 nan 0.000 0.405 23 T N -1.252 113.341 114.554 0.065 0.000 2.867 23 T HA -0.048 4.303 4.350 0.001 0.000 0.268 23 T C 1.999 176.735 174.700 0.060 0.000 1.057 23 T CA 0.961 63.095 62.100 0.056 0.000 1.136 23 T CB -1.087 67.808 68.868 0.045 0.000 0.874 23 T HN 0.447 nan 8.240 nan 0.000 0.466 24 G N 1.499 110.342 108.800 0.072 0.000 2.446 24 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 24 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 24 G C 1.696 176.670 174.900 0.124 0.000 1.168 24 G CA 1.408 46.560 45.100 0.087 0.000 0.771 24 G HN 0.530 nan 8.290 nan 0.000 0.551 25 T N 1.295 115.946 114.554 0.161 0.000 2.777 25 T HA -0.017 4.334 4.350 0.001 0.000 0.266 25 T C 2.413 177.190 174.700 0.128 0.000 1.040 25 T CA 0.967 63.208 62.100 0.235 0.000 1.141 25 T CB -0.144 68.888 68.868 0.273 0.000 0.868 25 T HN 0.256 nan 8.240 nan 0.000 0.444 26 I N 2.047 122.669 120.570 0.088 0.000 2.163 26 I HA -0.214 3.956 4.170 0.001 0.000 0.243 26 I C 2.835 178.957 176.117 0.009 0.000 1.085 26 I CA 1.533 62.860 61.300 0.045 0.000 1.347 26 I CB -0.534 37.490 38.000 0.041 0.000 1.044 26 I HN 0.318 nan 8.210 nan 0.000 0.408 27 S N -0.243 115.462 115.700 0.008 0.000 2.399 27 S HA -0.134 4.337 4.470 0.001 0.000 0.231 27 S C 2.061 176.615 174.600 -0.076 0.000 1.022 27 S CA 1.378 59.566 58.200 -0.021 0.000 0.983 27 S CB -0.499 62.697 63.200 -0.007 0.000 0.803 27 S HN 0.330 nan 8.310 nan 0.000 0.480 28 S N 2.194 117.834 115.700 -0.099 0.000 2.355 28 S HA 0.142 4.613 4.470 0.001 0.000 0.222 28 S C 1.817 176.197 174.600 -0.366 0.000 1.031 28 S CA 1.225 59.259 58.200 -0.276 0.000 0.993 28 S CB -0.579 62.435 63.200 -0.311 0.000 0.859 28 S HN 0.433 nan 8.310 nan 0.000 0.453 29 L N 1.522 122.606 121.223 -0.232 0.000 2.083 29 L HA -0.155 4.185 4.340 0.001 0.000 0.209 29 L C 2.665 179.570 176.870 0.059 0.000 1.083 29 L CA 1.521 56.330 54.840 -0.053 0.000 0.752 29 L CB -0.629 41.414 42.059 -0.026 0.000 0.899 29 L HN 0.517 nan 8.230 nan 0.000 0.433 30 E N -0.278 119.916 120.200 -0.011 0.000 2.418 30 E HA -0.152 4.199 4.350 0.001 0.000 0.197 30 E C 1.968 178.555 176.600 -0.022 0.000 1.026 30 E CA 1.031 57.434 56.400 0.005 0.000 0.862 30 E CB -0.108 29.590 29.700 -0.004 0.000 0.799 30 E HN 0.463 nan 8.360 nan 0.000 0.518 31 S N 0.230 115.865 115.700 -0.108 0.000 2.461 31 S HA -0.029 4.441 4.470 0.001 0.000 0.228 31 S C 0.478 174.941 174.600 -0.229 0.000 1.005 31 S CA -0.344 57.740 58.200 -0.193 0.000 0.942 31 S CB -0.649 62.376 63.200 -0.292 0.000 0.776 31 S HN 0.183 nan 8.310 nan 0.000 0.514 32 F N 3.193 123.055 119.950 -0.146 0.000 2.578 32 F HA 0.177 4.705 4.527 0.001 0.000 0.376 32 F C 2.076 177.844 175.800 -0.053 0.000 1.085 32 F CA 0.283 58.222 58.000 -0.102 0.000 1.260 32 F CB 0.092 39.028 39.000 -0.108 0.000 1.095 32 F HN 0.016 nan 8.300 nan 0.000 0.573 33 T N 1.809 116.443 114.554 0.133 0.000 2.635 33 T HA -0.214 4.137 4.350 0.001 0.000 0.267 33 T C 0.336 175.091 174.700 0.091 0.000 1.040 33 T CA 2.065 64.210 62.100 0.076 0.000 1.156 33 T CB -0.493 68.411 68.868 0.059 0.000 0.863 33 T HN 0.759 nan 8.240 nan 0.000 0.430 34 N N -0.764 118.012 118.700 0.128 0.000 2.934 34 N HA 0.417 5.158 4.740 0.001 0.000 0.253 34 N C -1.042 174.547 175.510 0.132 0.000 1.466 34 N CA -1.084 52.040 53.050 0.124 0.000 0.858 34 N CB 1.096 39.646 38.487 0.106 0.000 1.459 34 N HN -0.091 nan 8.380 nan 0.000 0.532 35 R N -0.660 119.914 120.500 0.124 0.000 2.748 35 R HA 0.292 4.633 4.340 0.001 0.000 0.395 35 R C -0.874 175.517 176.300 0.152 0.000 1.128 35 R CA -0.515 55.624 56.100 0.065 0.000 1.042 35 R CB -0.163 30.123 30.300 -0.022 0.000 1.392 35 R HN 0.375 nan 8.270 nan 0.000 0.582 36 F N 1.566 121.542 119.950 0.043 0.000 2.506 36 F HA -0.069 4.459 4.527 0.001 0.000 0.351 36 F C 1.482 177.344 175.800 0.104 0.000 1.136 36 F CA -0.789 57.262 58.000 0.084 0.000 1.298 36 F CB 0.529 39.573 39.000 0.073 0.000 1.145 36 F HN 0.215 nan 8.300 nan 0.000 0.593 37 Y N 0.972 120.831 120.300 -0.736 0.000 2.403 37 Y HA -0.048 4.503 4.550 0.001 0.000 0.291 37 Y C 1.671 177.407 175.900 -0.274 0.000 1.143 37 Y CA 1.375 59.159 58.100 -0.527 0.000 1.257 37 Y CB -1.990 35.964 38.460 -0.842 0.000 0.984 37 Y HN 0.490 nan 8.280 nan 0.000 0.550 38 T N -2.265 111.870 114.554 -0.697 0.000 3.069 38 T HA 0.205 4.556 4.350 0.001 0.000 0.252 38 T C 0.635 175.290 174.700 -0.075 0.000 1.053 38 T CA 0.144 61.983 62.100 -0.435 0.000 0.964 38 T CB -0.842 67.710 68.868 -0.527 0.000 1.005 38 T HN 0.477 nan 8.240 nan 0.000 0.532 39 T N -0.320 114.257 114.554 0.040 0.000 2.934 39 T HA 0.399 4.749 4.350 0.001 0.000 0.283 39 T C 1.661 176.395 174.700 0.057 0.000 1.005 39 T CA 0.078 62.229 62.100 0.084 0.000 1.041 39 T CB 1.571 70.529 68.868 0.150 0.000 1.042 39 T HN 0.187 nan 8.240 nan 0.000 0.505 40 T N -0.291 114.298 114.554 0.059 0.000 2.788 40 T HA -0.124 4.227 4.350 0.001 0.000 0.268 40 T C 2.051 176.797 174.700 0.076 0.000 1.044 40 T CA 1.455 63.591 62.100 0.059 0.000 1.139 40 T CB -0.969 67.934 68.868 0.058 0.000 0.867 40 T HN 0.515 nan 8.240 nan 0.000 0.454 41 S N 1.299 117.059 115.700 0.099 0.000 2.383 41 S HA 0.128 4.599 4.470 0.001 0.000 0.227 41 S C 2.424 177.028 174.600 0.007 0.000 1.026 41 S CA 0.838 59.121 58.200 0.138 0.000 0.981 41 S CB -0.976 62.340 63.200 0.195 0.000 0.818 41 S HN 0.774 nan 8.310 nan 0.000 0.472 42 G N 1.378 110.192 108.800 0.023 0.000 2.422 42 G HA2 -0.077 3.884 3.960 0.001 0.000 0.218 42 G HA3 -0.077 3.884 3.960 0.001 0.000 0.218 42 G C 1.511 176.382 174.900 -0.048 0.000 1.146 42 G CA 0.904 45.992 45.100 -0.019 0.000 0.769 42 G HN 0.569 nan 8.290 nan 0.000 0.547 43 A N 0.296 123.113 122.820 -0.005 0.000 1.929 43 A HA 0.007 4.328 4.320 0.001 0.000 0.216 43 A C 2.317 179.891 177.584 -0.016 0.000 1.176 43 A CA 1.729 53.770 52.037 0.006 0.000 0.628 43 A CB -0.342 18.676 19.000 0.030 0.000 0.816 43 A HN 0.432 nan 8.150 nan 0.000 0.444 44 Q N -0.493 119.304 119.800 -0.005 0.000 2.124 44 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 44 Q C 2.349 178.276 176.000 -0.122 0.000 0.977 44 Q CA 1.285 57.120 55.803 0.054 0.000 0.850 44 Q CB -0.380 28.503 28.738 0.241 0.000 0.901 44 Q HN 0.684 nan 8.270 nan 0.000 0.429 45 A N 0.350 122.831 122.820 -0.566 0.000 1.933 45 A HA -0.205 4.116 4.320 0.001 0.000 0.218 45 A C 2.167 179.583 177.584 -0.281 0.000 1.175 45 A CA 1.680 53.161 52.037 -0.926 0.000 0.628 45 A CB -0.723 17.685 19.000 -0.986 0.000 0.814 45 A HN 0.317 nan 8.150 nan 0.000 0.444 46 S N -0.203 115.395 115.700 -0.170 0.000 2.356 46 S HA -0.196 4.275 4.470 0.001 0.000 0.223 46 S C 1.682 176.245 174.600 -0.061 0.000 1.032 46 S CA 1.760 59.903 58.200 -0.095 0.000 1.005 46 S CB -0.520 62.657 63.200 -0.039 0.000 0.867 46 S HN 0.556 nan 8.310 nan 0.000 0.449 47 D N -0.150 120.246 120.400 -0.007 0.000 2.144 47 D HA -0.098 4.542 4.640 0.001 0.000 0.199 47 D C 1.335 177.668 176.300 0.054 0.000 0.984 47 D CA 0.940 54.956 54.000 0.025 0.000 0.834 47 D CB -0.451 40.389 40.800 0.066 0.000 0.955 47 D HN 0.662 nan 8.370 nan 0.000 0.465 48 W N 1.372 122.639 121.300 -0.056 0.000 2.379 48 W HA -0.095 4.566 4.660 0.001 0.000 0.307 48 W C 2.127 178.593 176.519 -0.088 0.000 1.200 48 W CA 1.126 58.478 57.345 0.012 0.000 1.297 48 W CB -0.343 29.237 29.460 0.200 0.000 1.140 48 W HN -0.137 nan 8.180 nan 0.000 0.507 49 I N 0.808 121.394 120.570 0.027 0.000 2.163 49 I HA -0.361 3.810 4.170 0.001 0.000 0.243 49 I C 2.635 178.390 176.117 -0.603 0.000 1.085 49 I CA 1.603 62.659 61.300 -0.408 0.000 1.347 49 I CB -1.251 36.448 38.000 -0.502 0.000 1.044 49 I HN 0.105 nan 8.210 nan 0.000 0.408 50 A N 0.231 122.831 122.820 -0.366 0.000 1.883 50 A HA -0.239 4.082 4.320 0.001 0.000 0.217 50 A C 2.503 180.000 177.584 -0.144 0.000 1.186 50 A CA 2.465 54.376 52.037 -0.211 0.000 0.624 50 A CB -0.864 18.074 19.000 -0.104 0.000 0.822 50 A HN 0.410 nan 8.150 nan 0.000 0.444 51 S N -0.832 114.756 115.700 -0.187 0.000 2.368 51 S HA -0.157 4.314 4.470 0.001 0.000 0.225 51 S C 1.977 176.441 174.600 -0.226 0.000 1.030 51 S CA 1.594 59.686 58.200 -0.180 0.000 0.999 51 S CB -0.271 62.809 63.200 -0.199 0.000 0.844 51 S HN 0.703 nan 8.310 nan 0.000 0.459 52 E N 0.332 120.293 120.200 -0.398 0.000 2.051 52 E HA -0.133 4.218 4.350 0.001 0.000 0.192 52 E C 1.625 178.226 176.600 0.001 0.000 0.991 52 E CA 1.326 57.520 56.400 -0.343 0.000 0.799 52 E CB -0.160 29.163 29.700 -0.629 0.000 0.748 52 E HN 0.539 nan 8.360 nan 0.000 0.449 53 W N 0.714 121.894 121.300 -0.200 0.000 2.388 53 W HA -0.048 4.613 4.660 0.001 0.000 0.294 53 W C 2.389 178.834 176.519 -0.125 0.000 1.212 53 W CA 0.911 58.166 57.345 -0.151 0.000 1.271 53 W CB -1.252 28.142 29.460 -0.111 0.000 1.126 53 W HN 0.266 nan 8.180 nan 0.000 0.535 54 Q N 0.819 120.687 119.800 0.114 0.000 2.050 54 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 54 Q C 2.280 178.281 176.000 0.002 0.000 0.980 54 Q CA 2.785 58.614 55.803 0.043 0.000 0.840 54 Q CB -0.945 27.803 28.738 0.017 0.000 0.898 54 Q HN 0.094 nan 8.270 nan 0.000 0.424 55 A N 0.226 123.031 122.820 -0.025 0.000 1.908 55 A HA -0.157 4.164 4.320 0.001 0.000 0.218 55 A C 2.200 179.759 177.584 -0.042 0.000 1.181 55 A CA 1.555 53.568 52.037 -0.041 0.000 0.627 55 A CB -0.849 18.112 19.000 -0.064 0.000 0.818 55 A HN 0.472 nan 8.150 nan 0.000 0.445 56 L N 0.050 121.247 121.223 -0.043 0.000 2.046 56 L HA -0.138 4.203 4.340 0.001 0.000 0.208 56 L C 2.518 179.335 176.870 -0.089 0.000 1.077 56 L CA 1.687 56.482 54.840 -0.074 0.000 0.747 56 L CB -0.269 41.729 42.059 -0.101 0.000 0.896 56 L HN 0.610 nan 8.230 nan 0.000 0.432 57 S N -1.335 114.321 115.700 -0.074 0.000 2.572 57 S HA 0.235 4.705 4.470 0.001 0.000 0.228 57 S C 1.715 176.293 174.600 -0.036 0.000 0.963 57 S CA 0.173 58.330 58.200 -0.071 0.000 0.939 57 S CB 0.536 63.688 63.200 -0.079 0.000 0.804 57 S HN 0.232 nan 8.310 nan 0.000 0.480 58 A N 1.834 124.636 122.820 -0.030 0.000 1.978 58 A HA 0.053 4.374 4.320 0.001 0.000 0.220 58 A C 2.155 179.728 177.584 -0.018 0.000 1.170 58 A CA 1.668 53.694 52.037 -0.018 0.000 0.636 58 A CB -0.753 18.235 19.000 -0.019 0.000 0.810 58 A HN 0.545 nan 8.150 nan 0.000 0.448 59 S N -1.352 114.333 115.700 -0.026 0.000 2.554 59 S HA 0.293 4.764 4.470 0.001 0.000 0.226 59 S C -0.009 174.576 174.600 -0.025 0.000 0.980 59 S CA -0.466 57.720 58.200 -0.024 0.000 0.939 59 S CB -0.186 62.998 63.200 -0.026 0.000 0.832 59 S HN 0.373 nan 8.310 nan 0.000 0.486 60 L N 3.806 125.013 121.223 -0.027 0.000 2.261 60 L HA 0.457 4.798 4.340 0.001 0.000 0.289 60 L C -2.712 174.148 176.870 -0.016 0.000 1.059 60 L CA -2.123 52.701 54.840 -0.025 0.000 0.816 60 L CB 0.150 42.189 42.059 -0.033 0.000 1.191 60 L HN -0.132 nan 8.230 nan 0.000 0.431 61 P HA 0.134 nan 4.420 nan 0.000 0.266 61 P C -0.391 176.896 177.300 -0.020 0.000 1.195 61 P CA 0.298 63.387 63.100 -0.019 0.000 0.768 61 P CB 0.317 32.002 31.700 -0.025 0.000 0.838 62 N N -1.495 117.198 118.700 -0.012 0.000 2.829 62 N HA -0.172 4.569 4.740 0.001 0.000 0.250 62 N C -0.330 175.189 175.510 0.014 0.000 1.090 62 N CA 1.318 54.362 53.050 -0.010 0.000 0.781 62 N CB -1.623 36.839 38.487 -0.040 0.000 1.124 62 N HN 0.570 nan 8.380 nan 0.000 0.559 63 A N 0.169 123.005 122.820 0.027 0.000 2.340 63 A HA 0.823 5.144 4.320 0.001 0.000 0.331 63 A C 0.419 178.044 177.584 0.068 0.000 1.140 63 A CA 0.277 52.348 52.037 0.057 0.000 0.801 63 A CB 1.608 20.630 19.000 0.037 0.000 1.234 63 A HN 0.508 nan 8.150 nan 0.000 0.469 64 S N -0.078 115.686 115.700 0.106 0.000 2.607 64 S HA 0.779 5.250 4.470 0.001 0.000 0.273 64 S C -1.269 173.418 174.600 0.145 0.000 1.148 64 S CA -0.637 57.626 58.200 0.106 0.000 0.833 64 S CB 1.401 64.660 63.200 0.098 0.000 1.130 64 S HN 1.109 nan 8.310 nan 0.000 0.470 65 V N 1.436 121.429 119.914 0.131 0.000 2.588 65 V HA 0.676 4.797 4.120 0.001 0.000 0.304 65 V C -0.610 175.559 176.094 0.125 0.000 1.042 65 V CA -0.562 61.838 62.300 0.166 0.000 0.877 65 V CB 1.702 33.626 31.823 0.167 0.000 0.996 65 V HN 0.969 nan 8.190 nan 0.000 0.425 66 K N 3.078 123.560 120.400 0.136 0.000 2.512 66 K HA 0.642 4.963 4.320 0.001 0.000 0.263 66 K C -1.379 175.267 176.600 0.076 0.000 0.966 66 K CA -0.929 55.413 56.287 0.092 0.000 0.851 66 K CB 3.049 35.606 32.500 0.095 0.000 1.395 66 K HN 0.604 nan 8.250 nan 0.000 0.440 67 Q N 1.369 121.190 119.800 0.036 0.000 2.322 67 Q HA 0.367 4.707 4.340 0.001 0.000 0.265 67 Q C -1.010 174.979 176.000 -0.019 0.000 0.985 67 Q CA -0.821 54.990 55.803 0.012 0.000 0.849 67 Q CB 2.276 31.011 28.738 -0.004 0.000 1.274 67 Q HN 0.244 nan 8.270 nan 0.000 0.449 68 V N 2.257 122.145 119.914 -0.043 0.000 2.432 68 V HA 0.223 4.344 4.120 0.001 0.000 0.275 68 V C 0.152 176.029 176.094 -0.360 0.000 1.043 68 V CA -0.398 61.806 62.300 -0.160 0.000 0.925 68 V CB 1.470 33.209 31.823 -0.140 0.000 0.985 68 V HN 0.734 nan 8.190 nan 0.000 0.466 69 S N 3.407 118.913 115.700 -0.324 0.000 2.580 69 S HA 0.470 4.941 4.470 0.001 0.000 0.274 69 S C -0.458 173.802 174.600 -0.567 0.000 1.329 69 S CA -0.269 57.724 58.200 -0.345 0.000 1.036 69 S CB 0.267 63.355 63.200 -0.187 0.000 0.919 69 S HN 0.826 nan 8.310 nan 0.000 0.515 70 H N -0.158 118.759 119.070 -0.256 0.000 2.690 70 H HA 0.386 4.943 4.556 0.001 0.000 0.368 70 H C -0.385 174.650 175.328 -0.489 0.000 1.150 70 H CA -0.666 55.154 56.048 -0.380 0.000 1.174 70 H CB 1.239 30.680 29.762 -0.534 0.000 1.684 70 H HN 0.456 nan 8.280 nan 0.000 0.538 71 S N 1.219 116.811 115.700 -0.179 0.000 2.533 71 S HA 0.329 4.800 4.470 0.001 0.000 0.282 71 S C 1.307 175.820 174.600 -0.145 0.000 1.304 71 S CA 0.693 58.811 58.200 -0.136 0.000 1.063 71 S CB 0.517 63.695 63.200 -0.037 0.000 0.881 71 S HN 1.051 nan 8.310 nan 0.000 0.493 72 G N 1.768 110.518 108.800 -0.083 0.000 2.195 72 G HA2 -0.219 3.742 3.960 0.001 0.000 0.246 72 G HA3 -0.219 3.742 3.960 0.001 0.000 0.246 72 G C -0.264 174.719 174.900 0.138 0.000 0.984 72 G CA 0.472 45.605 45.100 0.055 0.000 0.633 72 G HN 1.099 nan 8.290 nan 0.000 0.525 73 Y N -3.074 117.231 120.300 0.008 0.000 2.656 73 Y HA 0.736 5.287 4.550 0.001 0.000 0.334 73 Y C 0.183 176.076 175.900 -0.012 0.000 1.179 73 Y CA -1.020 57.042 58.100 -0.064 0.000 1.050 73 Y CB 0.138 38.516 38.460 -0.137 0.000 1.308 73 Y HN -0.178 nan 8.280 nan 0.000 0.456 74 N N -0.033 118.735 118.700 0.114 0.000 2.392 74 N HA -0.021 4.719 4.740 0.001 0.000 0.177 74 N C -0.212 175.365 175.510 0.112 0.000 1.066 74 N CA 0.323 53.405 53.050 0.053 0.000 0.895 74 N CB 0.270 38.775 38.487 0.030 0.000 0.988 74 N HN 0.792 nan 8.380 nan 0.000 0.457 75 Q N 1.468 121.426 119.800 0.262 0.000 2.297 75 Q HA 0.098 4.439 4.340 0.001 0.000 0.267 75 Q C -0.851 175.335 176.000 0.309 0.000 1.006 75 Q CA 0.286 56.237 55.803 0.246 0.000 0.896 75 Q CB 0.490 29.370 28.738 0.236 0.000 1.186 75 Q HN -0.021 nan 8.270 nan 0.000 0.392 76 K N 1.837 122.345 120.400 0.180 0.000 2.156 76 K HA 0.376 4.697 4.320 0.001 0.000 0.254 76 K C -0.777 175.939 176.600 0.194 0.000 0.950 76 K CA -0.606 55.775 56.287 0.156 0.000 0.849 76 K CB 1.885 34.401 32.500 0.027 0.000 1.100 76 K HN 0.480 nan 8.250 nan 0.000 0.434 77 S N 1.097 116.973 115.700 0.294 0.000 2.565 77 S HA 0.223 4.693 4.470 0.001 0.000 0.276 77 S C -0.244 174.422 174.600 0.109 0.000 1.326 77 S CA -0.850 57.504 58.200 0.257 0.000 1.045 77 S CB 0.807 64.264 63.200 0.428 0.000 0.918 77 S HN 0.254 nan 8.310 nan 0.000 0.505 78 V N 3.475 123.409 119.914 0.033 0.000 2.427 78 V HA 0.504 4.625 4.120 0.001 0.000 0.286 78 V C -0.357 175.843 176.094 0.176 0.000 1.034 78 V CA -0.566 61.735 62.300 0.002 0.000 0.893 78 V CB 1.485 33.142 31.823 -0.277 0.000 0.982 78 V HN 0.641 nan 8.190 nan 0.000 0.452 79 V N 5.809 125.877 119.914 0.257 0.000 2.482 79 V HA 0.464 4.585 4.120 0.001 0.000 0.295 79 V C -0.258 176.077 176.094 0.401 0.000 1.026 79 V CA -0.392 62.121 62.300 0.354 0.000 0.856 79 V CB 1.711 33.696 31.823 0.269 0.000 1.001 79 V HN 0.928 nan 8.190 nan 0.000 0.424 80 M N 5.270 125.171 119.600 0.501 0.000 2.300 80 M HA 0.703 5.184 4.480 0.001 0.000 0.348 80 M C -0.186 176.380 176.300 0.443 0.000 1.151 80 M CA -0.025 55.511 55.300 0.393 0.000 1.046 80 M CB 1.788 34.529 32.600 0.235 0.000 1.647 80 M HN 0.833 nan 8.290 nan 0.000 0.451 81 T N 2.809 117.584 114.554 0.369 0.000 2.887 81 T HA 0.723 5.074 4.350 0.001 0.000 0.288 81 T C -0.605 174.264 174.700 0.282 0.000 1.021 81 T CA -0.799 61.543 62.100 0.404 0.000 1.000 81 T CB 1.410 70.566 68.868 0.481 0.000 1.034 81 T HN 0.654 nan 8.240 nan 0.000 0.467 82 I N 1.880 122.581 120.570 0.218 0.000 2.436 82 I HA 0.322 4.492 4.170 0.001 0.000 0.289 82 I C 0.195 176.266 176.117 -0.077 0.000 1.010 82 I CA -0.846 60.503 61.300 0.082 0.000 1.098 82 I CB 2.250 40.309 38.000 0.098 0.000 1.266 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 T N 4.685 119.182 114.554 -0.095 0.000 2.814 83 T HA 0.257 4.608 4.350 0.001 0.000 0.297 83 T C 0.634 175.194 174.700 -0.234 0.000 0.956 83 T CA -0.358 61.627 62.100 -0.192 0.000 1.123 83 T CB 0.920 69.731 68.868 -0.096 0.000 0.902 83 T HN 0.787 nan 8.240 nan 0.000 0.528 84 G N 1.509 110.113 108.800 -0.327 0.000 2.441 84 G HA2 0.259 4.219 3.960 0.001 0.000 0.243 84 G HA3 0.259 4.219 3.960 0.001 0.000 0.243 84 G C 1.094 175.869 174.900 -0.208 0.000 1.281 84 G CA -0.328 44.599 45.100 -0.289 0.000 0.854 84 G HN 0.781 nan 8.290 nan 0.000 0.560 85 S N 0.228 115.816 115.700 -0.187 0.000 2.496 85 S HA 0.060 4.531 4.470 0.001 0.000 0.224 85 S C 1.301 175.832 174.600 -0.115 0.000 0.996 85 S CA 0.970 59.087 58.200 -0.138 0.000 0.927 85 S CB 0.197 63.318 63.200 -0.131 0.000 0.774 85 S HN 0.698 nan 8.310 nan 0.000 0.524 86 E N 0.432 120.557 120.200 -0.125 0.000 2.399 86 E HA 0.401 4.752 4.350 0.001 0.000 0.206 86 E C 0.294 176.832 176.600 -0.103 0.000 0.812 86 E CA 0.462 56.802 56.400 -0.099 0.000 1.138 86 E CB 0.869 30.516 29.700 -0.087 0.000 1.140 86 E HN 0.446 nan 8.360 nan 0.000 0.536 87 A N 2.268 125.008 122.820 -0.134 0.000 3.258 87 A HA 0.275 4.596 4.320 0.001 0.000 0.318 87 A C -2.138 175.321 177.584 -0.208 0.000 0.990 87 A CA -1.055 50.900 52.037 -0.137 0.000 0.885 87 A CB 0.234 19.163 19.000 -0.120 0.000 1.090 87 A HN -0.056 nan 8.150 nan 0.000 0.479 88 P HA -0.150 nan 4.420 nan 0.000 0.225 88 P C 0.420 177.502 177.300 -0.363 0.000 1.148 88 P CA 1.161 64.075 63.100 -0.311 0.000 0.779 88 P CB 0.138 31.723 31.700 -0.193 0.000 0.780 89 D N -0.726 119.564 120.400 -0.182 0.000 2.349 89 D HA -0.016 4.625 4.640 0.001 0.000 0.215 89 D C 0.147 176.444 176.300 -0.004 0.000 1.016 89 D CA 0.196 54.179 54.000 -0.028 0.000 0.870 89 D CB 0.034 40.842 40.800 0.013 0.000 0.917 89 D HN 0.257 nan 8.370 nan 0.000 0.524 90 E N 0.023 120.120 120.200 -0.172 0.000 2.151 90 E HA 0.344 4.695 4.350 0.001 0.000 0.275 90 E C -1.294 175.156 176.600 -0.249 0.000 0.936 90 E CA -0.650 55.689 56.400 -0.101 0.000 0.777 90 E CB 1.153 30.788 29.700 -0.108 0.000 1.108 90 E HN 0.112 nan 8.360 nan 0.000 0.401 91 W N 3.395 124.639 121.300 -0.092 0.000 2.587 91 W HA 0.378 5.039 4.660 0.001 0.000 0.324 91 W C -0.699 175.723 176.519 -0.163 0.000 1.040 91 W CA -0.616 56.669 57.345 -0.101 0.000 1.222 91 W CB 1.068 30.503 29.460 -0.041 0.000 1.381 91 W HN 0.285 nan 8.180 nan 0.000 0.483 92 I N 4.632 125.209 120.570 0.012 0.000 2.339 92 I HA 0.339 4.510 4.170 0.001 0.000 0.290 92 I C -0.233 175.847 176.117 -0.063 0.000 0.994 92 I CA -1.202 60.037 61.300 -0.102 0.000 1.191 92 I CB 0.756 38.600 38.000 -0.260 0.000 1.343 92 I HN 0.026 nan 8.210 nan 0.000 0.458 93 V N 7.697 127.562 119.914 -0.081 0.000 2.513 93 V HA 0.549 4.669 4.120 0.001 0.000 0.299 93 V C -0.101 176.013 176.094 0.033 0.000 1.035 93 V CA -0.707 61.502 62.300 -0.152 0.000 0.889 93 V CB 2.738 34.230 31.823 -0.552 0.000 0.988 93 V HN 0.602 nan 8.190 nan 0.000 0.440 94 I N 2.787 123.364 120.570 0.012 0.000 2.619 94 I HA 0.890 5.061 4.170 0.001 0.000 0.292 94 I C -0.081 176.118 176.117 0.137 0.000 1.100 94 I CA 0.019 61.397 61.300 0.129 0.000 1.043 94 I CB 2.029 40.142 38.000 0.188 0.000 1.239 94 I HN 0.788 nan 8.210 nan 0.000 0.420 95 G N 3.764 112.685 108.800 0.202 0.000 2.623 95 G HA2 0.724 4.685 3.960 0.001 0.000 0.290 95 G HA3 0.724 4.685 3.960 0.001 0.000 0.290 95 G C -1.513 173.541 174.900 0.257 0.000 1.437 95 G CA -0.304 44.898 45.100 0.171 0.000 0.798 95 G HN 0.929 nan 8.290 nan 0.000 0.488 96 G N -1.480 107.430 108.800 0.183 0.000 2.708 96 G HA2 0.684 4.645 3.960 0.001 0.000 0.289 96 G HA3 0.684 4.645 3.960 0.001 0.000 0.289 96 G C -1.216 173.852 174.900 0.280 0.000 1.416 96 G CA -0.581 44.677 45.100 0.264 0.000 0.829 96 G HN 1.305 nan 8.290 nan 0.000 0.480 97 H N -1.267 117.963 119.070 0.266 0.000 2.467 97 H HA 0.545 5.102 4.556 0.002 0.000 0.331 97 H C 0.870 176.266 175.328 0.112 0.000 1.120 97 H CA -0.868 55.315 56.048 0.224 0.000 1.270 97 H CB 1.519 31.401 29.762 0.200 0.000 1.466 97 H HN 0.452 nan 8.280 nan 0.000 0.504 98 L N -0.944 120.363 121.223 0.139 0.000 2.585 98 L HA 0.221 4.562 4.340 0.001 0.000 0.226 98 L C 0.037 176.943 176.870 0.060 0.000 1.113 98 L CA -0.238 54.620 54.840 0.030 0.000 0.876 98 L CB -0.686 41.358 42.059 -0.025 0.000 1.072 98 L HN 0.706 nan 8.230 nan 0.000 0.468 99 D N 0.600 121.112 120.400 0.186 0.000 2.312 99 D HA 0.462 5.103 4.640 0.001 0.000 0.248 99 D C 0.010 176.452 176.300 0.235 0.000 1.086 99 D CA 0.092 54.188 54.000 0.161 0.000 0.948 99 D CB 1.566 42.409 40.800 0.072 0.000 1.162 99 D HN 0.289 nan 8.370 nan 0.000 0.446 100 S N -0.624 115.199 115.700 0.205 0.000 2.667 100 S HA 0.730 5.201 4.470 0.001 0.000 0.292 100 S C -0.572 174.200 174.600 0.286 0.000 1.126 100 S CA -0.781 57.558 58.200 0.231 0.000 0.881 100 S CB 2.079 65.376 63.200 0.162 0.000 1.132 100 S HN 0.726 nan 8.310 nan 0.000 0.492 101 T N -0.100 114.594 114.554 0.233 0.000 2.889 101 T HA 0.538 4.888 4.350 0.001 0.000 0.315 101 T C -0.464 174.271 174.700 0.057 0.000 1.291 101 T CA -0.581 61.611 62.100 0.153 0.000 1.028 101 T CB 1.101 70.043 68.868 0.122 0.000 1.235 101 T HN 1.052 nan 8.240 nan 0.000 0.491 102 I N 0.580 121.117 120.570 -0.056 0.000 3.936 102 I HA 0.743 4.914 4.170 0.001 0.000 0.330 102 I C 0.632 176.701 176.117 -0.080 0.000 1.509 102 I CA -0.449 60.836 61.300 -0.025 0.000 1.126 102 I CB 0.107 38.097 38.000 -0.017 0.000 1.115 102 I HN 0.904 nan 8.210 nan 0.000 0.424 103 G N 0.720 109.424 108.800 -0.159 0.000 2.353 103 G HA2 -0.116 3.845 3.960 0.001 0.000 0.424 103 G HA3 -0.116 3.845 3.960 0.001 0.000 0.424 103 G C -0.048 174.709 174.900 -0.238 0.000 1.320 103 G CA -0.073 44.922 45.100 -0.176 0.000 0.995 103 G HN -0.065 nan 8.290 nan 0.000 0.580 104 S N -1.236 114.293 115.700 -0.286 0.000 2.383 104 S HA -0.127 4.344 4.470 0.001 0.000 0.229 104 S C 1.601 175.962 174.600 -0.399 0.000 1.030 104 S CA 2.428 60.413 58.200 -0.357 0.000 1.002 104 S CB -0.347 62.540 63.200 -0.523 0.000 0.829 104 S HN 0.631 nan 8.310 nan 0.000 0.467 105 H N 0.440 119.443 119.070 -0.112 0.000 2.519 105 H HA 0.294 4.851 4.556 0.001 0.000 0.289 105 H C 0.356 175.538 175.328 -0.244 0.000 1.040 105 H CA -0.161 55.811 56.048 -0.126 0.000 1.165 105 H CB -0.085 29.633 29.762 -0.073 0.000 1.462 105 H HN 0.136 nan 8.280 nan 0.000 0.555 106 T N 2.406 116.708 114.554 -0.419 0.000 2.923 106 T HA -0.034 4.317 4.350 0.001 0.000 0.304 106 T C 0.646 175.037 174.700 -0.515 0.000 1.044 106 T CA 0.300 62.022 62.100 -0.629 0.000 1.141 106 T CB 0.114 68.248 68.868 -1.225 0.000 1.023 106 T HN 0.670 nan 8.240 nan 0.000 0.533 107 N N 0.917 119.469 118.700 -0.247 0.000 3.229 107 N HA 0.332 5.073 4.740 0.001 0.000 0.315 107 N C 0.663 176.160 175.510 -0.021 0.000 1.520 107 N CA -0.942 52.059 53.050 -0.081 0.000 0.769 107 N CB 0.501 38.967 38.487 -0.034 0.000 1.766 107 N HN 0.216 nan 8.380 nan 0.000 0.618 108 E N -0.521 119.690 120.200 0.019 0.000 2.130 108 E HA -0.209 4.142 4.350 0.001 0.000 0.196 108 E C 0.747 177.362 176.600 0.025 0.000 0.998 108 E CA 1.808 58.229 56.400 0.035 0.000 0.806 108 E CB -0.141 29.578 29.700 0.031 0.000 0.738 108 E HN 0.575 nan 8.360 nan 0.000 0.459 109 Q N -0.174 119.629 119.800 0.005 0.000 2.356 109 Q HA 0.122 4.463 4.340 0.001 0.000 0.205 109 Q C 0.185 176.181 176.000 -0.006 0.000 0.901 109 Q CA -0.083 55.722 55.803 0.002 0.000 0.938 109 Q CB 0.713 29.449 28.738 -0.003 0.000 1.081 109 Q HN -0.076 nan 8.270 nan 0.000 0.517 110 S N 0.313 115.999 115.700 -0.023 0.000 2.537 110 S HA 0.123 4.594 4.470 0.001 0.000 0.286 110 S C -0.090 174.503 174.600 -0.011 0.000 1.299 110 S CA -0.342 57.835 58.200 -0.038 0.000 1.067 110 S CB 0.858 64.000 63.200 -0.096 0.000 0.864 110 S HN 0.026 nan 8.310 nan 0.000 0.494 111 V N 3.331 123.241 119.914 -0.006 0.000 2.339 111 V HA 0.478 4.599 4.120 0.001 0.000 0.261 111 V C 0.380 176.483 176.094 0.016 0.000 1.058 111 V CA -0.367 61.939 62.300 0.009 0.000 0.897 111 V CB 0.222 32.047 31.823 0.004 0.000 1.052 111 V HN 0.947 nan 8.190 nan 0.000 0.480 112 A N 7.804 130.645 122.820 0.035 0.000 2.842 112 A HA 0.627 4.948 4.320 0.001 0.000 0.339 112 A C -1.390 176.233 177.584 0.065 0.000 1.177 112 A CA -1.217 50.851 52.037 0.052 0.000 0.797 112 A CB 0.804 19.843 19.000 0.066 0.000 1.094 112 A HN 0.574 nan 8.150 nan 0.000 0.474 113 P HA -0.092 nan 4.420 nan 0.000 0.220 113 P C 1.181 178.508 177.300 0.045 0.000 1.148 113 P CA 1.686 64.811 63.100 0.041 0.000 0.803 113 P CB -0.008 31.704 31.700 0.020 0.000 0.782 114 G N 0.168 108.999 108.800 0.051 0.000 2.395 114 G HA2 -0.233 3.727 3.960 0.001 0.000 0.300 114 G HA3 -0.233 3.727 3.960 0.001 0.000 0.300 114 G C 1.092 176.004 174.900 0.019 0.000 0.998 114 G CA 0.415 45.547 45.100 0.053 0.000 1.046 114 G HN 0.555 nan 8.290 nan 0.000 0.513 115 A N -0.658 122.167 122.820 0.008 0.000 1.897 115 A HA 0.098 4.419 4.320 0.001 0.000 0.215 115 A C 2.099 179.677 177.584 -0.010 0.000 1.181 115 A CA 2.171 54.209 52.037 0.002 0.000 0.620 115 A CB -0.162 18.841 19.000 0.005 0.000 0.821 115 A HN 0.490 nan 8.150 nan 0.000 0.443 116 D N -0.481 119.905 120.400 -0.023 0.000 2.162 116 D HA -0.034 4.607 4.640 0.001 0.000 0.205 116 D C -0.204 176.061 176.300 -0.059 0.000 0.964 116 D CA 0.810 54.785 54.000 -0.042 0.000 0.847 116 D CB -0.018 40.750 40.800 -0.053 0.000 0.988 116 D HN 0.283 nan 8.370 nan 0.000 0.480 117 D N -0.014 120.360 120.400 -0.042 0.000 2.477 117 D HA 0.176 4.817 4.640 0.001 0.000 0.239 117 D C -1.165 175.137 176.300 0.004 0.000 1.102 117 D CA -0.329 53.663 54.000 -0.014 0.000 0.901 117 D CB 0.543 41.343 40.800 -0.001 0.000 1.026 117 D HN -0.169 nan 8.370 nan 0.000 0.515 118 D N 2.210 122.505 120.400 -0.174 0.000 2.819 118 D HA 0.274 4.914 4.640 0.001 0.000 0.326 118 D C 1.281 177.482 176.300 -0.165 0.000 1.408 118 D CA -0.152 53.680 54.000 -0.279 0.000 0.811 118 D CB 0.328 40.680 40.800 -0.746 0.000 1.148 118 D HN 0.287 nan 8.370 nan 0.000 0.457 119 A N -0.209 122.566 122.820 -0.075 0.000 1.940 119 A HA -0.185 4.136 4.320 0.001 0.000 0.219 119 A C 2.248 179.835 177.584 0.004 0.000 1.176 119 A CA 2.121 54.148 52.037 -0.017 0.000 0.631 119 A CB -0.602 18.400 19.000 0.005 0.000 0.814 119 A HN 0.415 nan 8.150 nan 0.000 0.446 120 S N -0.473 115.215 115.700 -0.020 0.000 2.382 120 S HA -0.012 4.459 4.470 0.001 0.000 0.228 120 S C 2.007 176.601 174.600 -0.010 0.000 1.027 120 S CA 1.462 59.652 58.200 -0.016 0.000 0.991 120 S CB -1.115 62.053 63.200 -0.054 0.000 0.823 120 S HN 0.672 nan 8.310 nan 0.000 0.469 121 G N 2.036 110.818 108.800 -0.029 0.000 2.394 121 G HA2 -0.001 3.959 3.960 0.001 0.000 0.215 121 G HA3 -0.001 3.959 3.960 0.001 0.000 0.215 121 G C 1.390 176.345 174.900 0.091 0.000 1.165 121 G CA 0.806 45.915 45.100 0.015 0.000 0.784 121 G HN 0.454 nan 8.290 nan 0.000 0.535 122 I N 2.125 122.749 120.570 0.090 0.000 2.208 122 I HA -0.158 4.013 4.170 0.001 0.000 0.245 122 I C 3.237 179.500 176.117 0.244 0.000 1.097 122 I CA 1.192 62.607 61.300 0.190 0.000 1.363 122 I CB -1.351 36.729 38.000 0.133 0.000 1.051 122 I HN 0.257 nan 8.210 nan 0.000 0.413 123 A N 0.787 123.710 122.820 0.173 0.000 1.933 123 A HA -0.107 4.214 4.320 0.001 0.000 0.218 123 A C 2.583 180.256 177.584 0.147 0.000 1.175 123 A CA 1.980 54.121 52.037 0.174 0.000 0.628 123 A CB -0.737 18.338 19.000 0.125 0.000 0.814 123 A HN 0.421 nan 8.150 nan 0.000 0.444 124 A N -0.480 122.414 122.820 0.123 0.000 1.877 124 A HA -0.010 4.311 4.320 0.001 0.000 0.216 124 A C 2.223 179.881 177.584 0.122 0.000 1.186 124 A CA 1.805 53.910 52.037 0.113 0.000 0.620 124 A CB -1.042 18.024 19.000 0.110 0.000 0.822 124 A HN 0.417 nan 8.150 nan 0.000 0.443 125 V N -0.040 119.969 119.914 0.159 0.000 2.332 125 V HA -0.259 3.862 4.120 0.001 0.000 0.248 125 V C 2.733 178.825 176.094 -0.003 0.000 1.055 125 V CA 2.522 64.909 62.300 0.144 0.000 1.038 125 V CB -1.417 30.548 31.823 0.237 0.000 0.651 125 V HN 0.616 nan 8.190 nan 0.000 0.450 126 T N -0.450 114.179 114.554 0.124 0.000 2.720 126 T HA -0.234 4.116 4.350 0.001 0.000 0.268 126 T C 1.936 176.604 174.700 -0.053 0.000 1.037 126 T CA 1.883 64.028 62.100 0.075 0.000 1.144 126 T CB -0.210 68.865 68.868 0.344 0.000 0.864 126 T HN 0.531 nan 8.240 nan 0.000 0.444 127 E N 0.834 121.041 120.200 0.012 0.000 2.107 127 E HA -0.047 4.304 4.350 0.001 0.000 0.191 127 E C 2.096 178.667 176.600 -0.048 0.000 0.982 127 E CA 0.566 56.960 56.400 -0.009 0.000 0.809 127 E CB -0.520 29.199 29.700 0.031 0.000 0.756 127 E HN 0.255 nan 8.360 nan 0.000 0.459 128 V N 0.935 120.833 119.914 -0.025 0.000 2.287 128 V HA -0.285 3.836 4.120 0.001 0.000 0.248 128 V C 2.394 178.407 176.094 -0.135 0.000 1.053 128 V CA 1.976 64.270 62.300 -0.011 0.000 1.027 128 V CB -0.498 31.398 31.823 0.121 0.000 0.646 128 V HN 0.326 nan 8.190 nan 0.000 0.447 129 I N -0.503 119.863 120.570 -0.340 0.000 2.208 129 I HA -0.273 3.898 4.170 0.001 0.000 0.245 129 I C 2.769 178.678 176.117 -0.347 0.000 1.097 129 I CA 1.837 62.780 61.300 -0.595 0.000 1.363 129 I CB -0.464 36.962 38.000 -0.958 0.000 1.051 129 I HN 0.230 nan 8.210 nan 0.000 0.413 130 R N 0.830 121.185 120.500 -0.242 0.000 2.083 130 R HA -0.162 4.179 4.340 0.001 0.000 0.237 130 R C 2.325 178.512 176.300 -0.189 0.000 1.137 130 R CA 1.816 57.810 56.100 -0.175 0.000 0.951 130 R CB -0.230 30.005 30.300 -0.109 0.000 0.851 130 R HN 0.166 nan 8.270 nan 0.000 0.434 131 V N 1.552 121.357 119.914 -0.182 0.000 2.295 131 V HA -0.264 3.857 4.120 0.001 0.000 0.246 131 V C 2.444 178.318 176.094 -0.367 0.000 1.049 131 V CA 1.768 63.923 62.300 -0.242 0.000 1.024 131 V CB -0.439 31.286 31.823 -0.164 0.000 0.648 131 V HN 0.344 nan 8.190 nan 0.000 0.447 132 L N -0.291 120.773 121.223 -0.265 0.000 2.046 132 L HA -0.158 4.183 4.340 0.001 0.000 0.208 132 L C 2.626 179.380 176.870 -0.192 0.000 1.077 132 L CA 1.698 56.404 54.840 -0.224 0.000 0.747 132 L CB -0.630 41.438 42.059 0.014 0.000 0.896 132 L HN 0.306 nan 8.230 nan 0.000 0.432 133 S N -0.456 115.132 115.700 -0.187 0.000 2.355 133 S HA -0.164 4.306 4.470 0.001 0.000 0.222 133 S C 1.777 176.275 174.600 -0.171 0.000 1.031 133 S CA 1.089 59.199 58.200 -0.151 0.000 0.993 133 S CB -0.189 62.914 63.200 -0.161 0.000 0.859 133 S HN 0.432 nan 8.310 nan 0.000 0.453 134 E N 1.214 121.286 120.200 -0.213 0.000 2.265 134 E HA -0.055 4.296 4.350 0.001 0.000 0.196 134 E C 0.763 177.205 176.600 -0.263 0.000 0.996 134 E CA 0.591 56.866 56.400 -0.208 0.000 0.832 134 E CB -0.116 29.465 29.700 -0.198 0.000 0.756 134 E HN 0.376 nan 8.360 nan 0.000 0.491 135 N N 0.911 119.363 118.700 -0.413 0.000 2.235 135 N HA 0.027 4.768 4.740 0.001 0.000 0.209 135 N C -0.489 174.889 175.510 -0.221 0.000 1.122 135 N CA 0.002 52.744 53.050 -0.514 0.000 0.845 135 N CB 0.452 38.084 38.487 -1.426 0.000 1.004 135 N HN 0.094 nan 8.380 nan 0.000 0.499 136 N N 1.261 119.889 118.700 -0.120 0.000 2.714 136 N HA -0.237 4.504 4.740 0.001 0.000 0.252 136 N C -0.573 175.003 175.510 0.111 0.000 1.014 136 N CA 0.474 53.521 53.050 -0.005 0.000 0.735 136 N CB -1.400 37.088 38.487 0.002 0.000 0.924 136 N HN 0.272 nan 8.380 nan 0.000 0.540 137 F N 1.556 121.485 119.950 -0.034 0.000 2.538 137 F HA 0.148 4.677 4.527 0.002 0.000 0.371 137 F C 0.902 176.748 175.800 0.078 0.000 1.087 137 F CA -0.129 57.942 58.000 0.118 0.000 1.250 137 F CB 0.654 39.752 39.000 0.164 0.000 1.110 137 F HN 0.113 nan 8.300 nan 0.000 0.570 138 Q N 8.604 128.153 119.800 -0.419 0.000 2.571 138 Q HA 0.397 4.738 4.340 0.001 0.000 0.243 138 Q C -2.583 172.951 176.000 -0.777 0.000 1.055 138 Q CA -2.275 53.247 55.803 -0.469 0.000 0.815 138 Q CB 0.732 29.350 28.738 -0.200 0.000 1.151 138 Q HN 0.350 nan 8.270 nan 0.000 0.519 139 P HA 0.080 nan 4.420 nan 0.000 0.274 139 P C -0.325 176.746 177.300 -0.382 0.000 1.231 139 P CA -0.138 62.494 63.100 -0.779 0.000 0.790 139 P CB 1.345 32.718 31.700 -0.544 0.000 0.951 140 K N 0.756 121.003 120.400 -0.255 0.000 2.167 140 K HA 0.012 4.333 4.320 0.001 0.000 0.203 140 K C 1.151 177.628 176.600 -0.206 0.000 1.052 140 K CA 0.866 57.041 56.287 -0.187 0.000 0.956 140 K CB 0.088 32.513 32.500 -0.126 0.000 0.735 140 K HN 0.413 nan 8.250 nan 0.000 0.451 141 R N 0.731 121.096 120.500 -0.224 0.000 2.596 141 R HA 0.250 4.590 4.340 0.001 0.000 0.267 141 R C -0.222 175.846 176.300 -0.388 0.000 1.026 141 R CA -0.419 55.510 56.100 -0.285 0.000 1.087 141 R CB 1.556 31.710 30.300 -0.243 0.000 1.132 141 R HN -0.078 nan 8.270 nan 0.000 0.531 142 S N 1.148 116.476 115.700 -0.619 0.000 2.576 142 S HA 0.299 4.770 4.470 0.001 0.000 0.276 142 S C 0.147 174.411 174.600 -0.561 0.000 1.339 142 S CA -0.220 57.464 58.200 -0.861 0.000 1.039 142 S CB 0.364 62.384 63.200 -1.966 0.000 0.902 142 S HN 0.296 nan 8.310 nan 0.000 0.516 143 I N 1.725 122.109 120.570 -0.310 0.000 2.509 143 I HA 0.588 4.759 4.170 0.001 0.000 0.293 143 I C -0.221 175.918 176.117 0.036 0.000 1.020 143 I CA -0.795 60.403 61.300 -0.169 0.000 1.088 143 I CB 1.855 39.681 38.000 -0.291 0.000 1.267 143 I HN 0.612 nan 8.210 nan 0.000 0.430 144 A N 6.226 129.087 122.820 0.069 0.000 2.318 144 A HA 0.815 5.136 4.320 0.001 0.000 0.317 144 A C -1.214 176.293 177.584 -0.129 0.000 1.159 144 A CA -0.310 51.834 52.037 0.179 0.000 0.799 144 A CB 0.453 19.643 19.000 0.316 0.000 1.194 144 A HN 0.512 nan 8.150 nan 0.000 0.479 145 F N 2.011 122.014 119.950 0.089 0.000 2.427 145 F HA 0.647 5.175 4.527 0.001 0.000 0.346 145 F C 0.393 176.269 175.800 0.126 0.000 1.120 145 F CA -0.253 57.728 58.000 -0.032 0.000 1.033 145 F CB 1.748 40.521 39.000 -0.378 0.000 1.126 145 F HN 0.383 nan 8.300 nan 0.000 0.462 146 M N 3.055 122.819 119.600 0.274 0.000 2.395 146 M HA 0.687 5.168 4.480 0.001 0.000 0.307 146 M C -0.914 175.371 176.300 -0.024 0.000 1.091 146 M CA -0.865 54.507 55.300 0.120 0.000 0.919 146 M CB 2.473 34.981 32.600 -0.153 0.000 1.662 146 M HN 0.625 nan 8.290 nan 0.000 0.440 147 A N 3.049 125.845 122.820 -0.040 0.000 2.360 147 A HA 0.689 5.010 4.320 0.001 0.000 0.309 147 A C -1.567 175.951 177.584 -0.111 0.000 1.311 147 A CA -0.505 51.463 52.037 -0.116 0.000 0.805 147 A CB 0.175 19.047 19.000 -0.212 0.000 1.144 147 A HN 0.710 nan 8.150 nan 0.000 0.486 148 Y N 1.354 121.769 120.300 0.192 0.000 2.319 148 Y HA 0.463 5.014 4.550 0.001 0.000 0.328 148 Y C 1.046 177.013 175.900 0.113 0.000 1.133 148 Y CA -0.008 58.185 58.100 0.155 0.000 1.265 148 Y CB 0.846 39.383 38.460 0.129 0.000 1.218 148 Y HN 0.764 nan 8.280 nan 0.000 0.508 149 A N 2.440 125.412 122.820 0.253 0.000 2.332 149 A HA 0.559 4.880 4.320 0.001 0.000 0.258 149 A C 0.981 178.544 177.584 -0.034 0.000 1.087 149 A CA -0.091 52.033 52.037 0.146 0.000 0.802 149 A CB -0.579 18.597 19.000 0.293 0.000 1.042 149 A HN 1.726 nan 8.150 nan 0.000 0.489 150 A N -0.062 122.656 122.820 -0.169 0.000 2.832 150 A HA -0.180 4.140 4.320 0.001 0.000 0.280 150 A C 1.344 178.665 177.584 -0.439 0.000 1.464 150 A CA 1.313 53.052 52.037 -0.498 0.000 0.804 150 A CB -1.969 16.548 19.000 -0.804 0.000 1.020 150 A HN 1.009 nan 8.150 nan 0.000 0.563 151 E N 0.162 120.182 120.200 -0.300 0.000 2.106 151 E HA -0.181 4.170 4.350 0.001 0.000 0.192 151 E C 1.438 177.784 176.600 -0.424 0.000 0.984 151 E CA 1.446 57.619 56.400 -0.377 0.000 0.806 151 E CB -0.071 29.320 29.700 -0.514 0.000 0.750 151 E HN 0.768 nan 8.360 nan 0.000 0.458 152 E N 0.245 120.206 120.200 -0.398 0.000 2.478 152 E HA -0.060 4.291 4.350 0.001 0.000 0.198 152 E C 1.309 177.717 176.600 -0.320 0.000 1.046 152 E CA 0.599 56.819 56.400 -0.300 0.000 0.870 152 E CB 0.426 30.038 29.700 -0.147 0.000 0.818 152 E HN 0.224 nan 8.360 nan 0.000 0.527 153 V N -3.709 115.922 119.914 -0.473 0.000 2.854 153 V HA 0.644 4.765 4.120 0.001 0.000 0.366 153 V C 0.686 176.535 176.094 -0.410 0.000 1.322 153 V CA -0.062 61.935 62.300 -0.505 0.000 1.243 153 V CB 0.247 31.508 31.823 -0.937 0.000 1.337 153 V HN 0.089 nan 8.190 nan 0.000 0.585 154 G N 1.019 109.630 108.800 -0.316 0.000 2.181 154 G HA2 -0.140 3.821 3.960 0.001 0.000 0.152 154 G HA3 -0.140 3.821 3.960 0.001 0.000 0.152 154 G C 0.127 174.872 174.900 -0.259 0.000 1.026 154 G CA -0.337 44.616 45.100 -0.246 0.000 0.699 154 G HN 1.164 nan 8.290 nan 0.000 0.497 155 L N -1.974 119.071 121.223 -0.297 0.000 3.737 155 L HA -0.302 4.039 4.340 0.001 0.000 0.418 155 L C 2.280 178.972 176.870 -0.295 0.000 1.216 155 L CA 1.297 55.953 54.840 -0.306 0.000 0.915 155 L CB -1.466 40.410 42.059 -0.305 0.000 1.834 155 L HN 0.566 nan 8.230 nan 0.000 0.943 156 R N 0.455 120.775 120.500 -0.299 0.000 2.073 156 R HA -0.056 4.285 4.340 0.001 0.000 0.229 156 R C 2.261 178.408 176.300 -0.255 0.000 1.120 156 R CA 1.419 57.375 56.100 -0.240 0.000 0.967 156 R CB -0.220 29.943 30.300 -0.228 0.000 0.862 156 R HN 0.592 nan 8.270 nan 0.000 0.436 157 G N 1.133 109.745 108.800 -0.313 0.000 2.433 157 G HA2 -0.307 3.654 3.960 0.001 0.000 0.216 157 G HA3 -0.307 3.654 3.960 0.001 0.000 0.216 157 G C 1.591 176.403 174.900 -0.148 0.000 1.186 157 G CA 1.121 46.003 45.100 -0.363 0.000 0.779 157 G HN 0.448 nan 8.290 nan 0.000 0.543 158 S N 0.064 115.580 115.700 -0.308 0.000 2.383 158 S HA -0.130 4.340 4.470 0.001 0.000 0.227 158 S C 2.196 176.479 174.600 -0.528 0.000 1.026 158 S CA 1.570 59.400 58.200 -0.618 0.000 0.981 158 S CB -0.416 62.102 63.200 -1.136 0.000 0.818 158 S HN 0.510 nan 8.310 nan 0.000 0.472 159 Q N 1.033 120.606 119.800 -0.379 0.000 2.061 159 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 159 Q C 1.759 177.631 176.000 -0.212 0.000 0.984 159 Q CA 1.874 57.501 55.803 -0.292 0.000 0.846 159 Q CB -0.267 28.348 28.738 -0.205 0.000 0.902 159 Q HN 0.555 nan 8.270 nan 0.000 0.421 160 D N -0.026 120.303 120.400 -0.118 0.000 2.117 160 D HA -0.133 4.508 4.640 0.001 0.000 0.197 160 D C 1.775 178.074 176.300 -0.002 0.000 0.987 160 D CA 0.892 54.897 54.000 0.009 0.000 0.829 160 D CB -0.057 40.865 40.800 0.203 0.000 0.961 160 D HN 0.094 nan 8.370 nan 0.000 0.460 161 L N 0.799 122.002 121.223 -0.032 0.000 2.056 161 L HA -0.037 4.304 4.340 0.001 0.000 0.207 161 L C 2.376 179.088 176.870 -0.263 0.000 1.078 161 L CA 1.271 56.085 54.840 -0.044 0.000 0.749 161 L CB -0.965 41.130 42.059 0.061 0.000 0.901 161 L HN -0.055 nan 8.230 nan 0.000 0.433 162 A N -0.423 121.994 122.820 -0.672 0.000 1.902 162 A HA -0.199 4.122 4.320 0.001 0.000 0.217 162 A C 2.105 179.602 177.584 -0.145 0.000 1.181 162 A CA 1.797 53.339 52.037 -0.825 0.000 0.623 162 A CB -0.601 17.747 19.000 -1.087 0.000 0.818 162 A HN 0.485 nan 8.150 nan 0.000 0.443 163 N N -0.015 118.614 118.700 -0.118 0.000 2.188 163 N HA -0.141 4.600 4.740 0.001 0.000 0.184 163 N C 1.863 177.410 175.510 0.062 0.000 1.018 163 N CA 1.521 54.566 53.050 -0.007 0.000 0.858 163 N CB -0.493 37.974 38.487 -0.033 0.000 0.989 163 N HN 0.678 nan 8.380 nan 0.000 0.426 164 Q N -0.491 119.358 119.800 0.081 0.000 2.050 164 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 164 Q C 1.580 177.694 176.000 0.190 0.000 0.980 164 Q CA 1.176 57.055 55.803 0.125 0.000 0.840 164 Q CB -0.229 28.599 28.738 0.150 0.000 0.898 164 Q HN 0.367 nan 8.270 nan 0.000 0.424 165 Y N 1.146 121.464 120.300 0.029 0.000 2.128 165 Y HA -0.245 4.306 4.550 0.001 0.000 0.284 165 Y C 2.336 178.303 175.900 0.111 0.000 1.154 165 Y CA 1.321 59.444 58.100 0.040 0.000 1.149 165 Y CB -0.264 38.273 38.460 0.127 0.000 0.976 165 Y HN 0.017 nan 8.280 nan 0.000 0.505 166 K N -0.655 119.953 120.400 0.346 0.000 2.057 166 K HA -0.179 4.141 4.320 0.001 0.000 0.207 166 K C 2.606 179.286 176.600 0.133 0.000 1.049 166 K CA 1.324 57.780 56.287 0.280 0.000 0.931 166 K CB -0.294 32.339 32.500 0.222 0.000 0.714 166 K HN 0.191 nan 8.250 nan 0.000 0.440 167 S N 0.818 116.573 115.700 0.093 0.000 2.370 167 S HA -0.167 4.304 4.470 0.001 0.000 0.226 167 S C 1.491 176.107 174.600 0.028 0.000 1.033 167 S CA 1.558 59.787 58.200 0.048 0.000 1.011 167 S CB -0.183 63.039 63.200 0.036 0.000 0.852 167 S HN 0.377 nan 8.310 nan 0.000 0.457 168 E N -0.331 119.874 120.200 0.008 0.000 2.418 168 E HA 0.145 4.496 4.350 0.001 0.000 0.197 168 E C 1.221 177.804 176.600 -0.029 0.000 1.026 168 E CA 0.343 56.717 56.400 -0.043 0.000 0.862 168 E CB -0.226 29.390 29.700 -0.141 0.000 0.799 168 E HN 0.681 nan 8.360 nan 0.000 0.518 169 G N 2.027 110.839 108.800 0.020 0.000 2.137 169 G HA2 -0.307 3.654 3.960 0.001 0.000 0.237 169 G HA3 -0.307 3.654 3.960 0.001 0.000 0.237 169 G C -0.074 174.862 174.900 0.060 0.000 1.002 169 G CA -0.055 45.077 45.100 0.053 0.000 0.702 169 G HN 0.123 nan 8.290 nan 0.000 0.515 170 K N 0.533 120.933 120.400 -0.000 0.000 2.339 170 K HA 0.117 4.438 4.320 0.001 0.000 0.286 170 K C 0.449 177.117 176.600 0.112 0.000 1.050 170 K CA -0.319 55.931 56.287 -0.061 0.000 0.956 170 K CB 0.547 32.709 32.500 -0.564 0.000 0.990 170 K HN 0.366 nan 8.250 nan 0.000 0.475 171 N N 3.573 122.394 118.700 0.202 0.000 2.508 171 N HA 0.031 4.772 4.740 0.001 0.000 0.253 171 N C -0.897 174.719 175.510 0.176 0.000 1.145 171 N CA -0.396 52.780 53.050 0.211 0.000 0.973 171 N CB 0.472 39.059 38.487 0.167 0.000 1.305 171 N HN 0.147 nan 8.380 nan 0.000 0.506 172 V N 4.653 124.571 119.914 0.006 0.000 2.389 172 V HA 0.017 4.138 4.120 0.001 0.000 0.264 172 V C 1.447 177.512 176.094 -0.049 0.000 1.049 172 V CA -0.329 61.880 62.300 -0.152 0.000 0.932 172 V CB 1.174 32.579 31.823 -0.697 0.000 1.011 172 V HN 0.494 nan 8.190 nan 0.000 0.475 173 V N 3.874 123.760 119.914 -0.047 0.000 2.453 173 V HA -0.017 4.103 4.120 0.001 0.000 0.247 173 V C 0.924 176.902 176.094 -0.194 0.000 1.048 173 V CA 1.639 63.887 62.300 -0.086 0.000 1.049 173 V CB -0.040 31.713 31.823 -0.117 0.000 0.672 173 V HN 0.998 nan 8.190 nan 0.000 0.457 174 S N -1.380 114.169 115.700 -0.252 0.000 2.543 174 S HA 0.781 5.252 4.470 0.001 0.000 0.274 174 S C -0.956 173.506 174.600 -0.229 0.000 1.149 174 S CA -0.152 57.778 58.200 -0.450 0.000 0.866 174 S CB 1.964 64.640 63.200 -0.874 0.000 1.111 174 S HN 0.652 nan 8.310 nan 0.000 0.457 175 A N 1.763 124.524 122.820 -0.099 0.000 2.357 175 A HA 0.762 5.083 4.320 0.001 0.000 0.295 175 A C -1.109 176.613 177.584 0.230 0.000 1.121 175 A CA -0.604 51.361 52.037 -0.121 0.000 0.742 175 A CB 1.029 19.617 19.000 -0.687 0.000 1.181 175 A HN 1.147 nan 8.150 nan 0.000 0.454 176 L N 1.726 123.041 121.223 0.154 0.000 2.309 176 L HA 0.714 5.055 4.340 0.001 0.000 0.282 176 L C -0.122 176.833 176.870 0.142 0.000 1.036 176 L CA -0.118 54.761 54.840 0.064 0.000 0.806 176 L CB 1.701 43.583 42.059 -0.296 0.000 1.220 176 L HN 0.758 nan 8.230 nan 0.000 0.429 177 Q N 4.199 124.095 119.800 0.160 0.000 2.316 177 Q HA 0.630 4.970 4.340 0.001 0.000 0.264 177 Q C -1.979 174.114 176.000 0.155 0.000 0.987 177 Q CA -0.181 55.765 55.803 0.238 0.000 0.852 177 Q CB 1.492 30.414 28.738 0.307 0.000 1.287 177 Q HN 0.731 nan 8.270 nan 0.000 0.448 178 L N 3.618 124.946 121.223 0.175 0.000 2.319 178 L HA 0.564 4.905 4.340 0.001 0.000 0.281 178 L C -1.007 175.924 176.870 0.102 0.000 1.005 178 L CA -0.627 54.277 54.840 0.108 0.000 0.828 178 L CB 1.734 43.853 42.059 0.101 0.000 1.227 178 L HN 0.633 nan 8.230 nan 0.000 0.415 179 D N 6.636 127.084 120.400 0.080 0.000 2.323 179 D HA 0.408 5.049 4.640 0.001 0.000 0.242 179 D C -0.663 175.698 176.300 0.101 0.000 1.347 179 D CA -0.225 53.844 54.000 0.114 0.000 0.988 179 D CB 1.074 42.011 40.800 0.228 0.000 1.314 179 D HN 0.462 nan 8.370 nan 0.000 0.564 180 M N 1.716 121.286 119.600 -0.050 0.000 4.040 180 M HA -0.178 4.303 4.480 0.001 0.000 0.157 180 M C 0.218 176.249 176.300 -0.448 0.000 1.531 180 M CA 0.760 55.958 55.300 -0.170 0.000 1.095 180 M CB -1.375 31.165 32.600 -0.100 0.000 1.346 180 M HN 0.447 nan 8.290 nan 0.000 0.199 181 T N -3.131 111.131 114.554 -0.487 0.000 3.058 181 T HA 0.299 4.650 4.350 0.001 0.000 0.278 181 T C 0.545 174.953 174.700 -0.487 0.000 0.974 181 T CA 0.287 61.819 62.100 -0.948 0.000 0.893 181 T CB 0.191 68.639 68.868 -0.699 0.000 1.138 181 T HN 0.626 nan 8.240 nan 0.000 0.529 182 N N 0.436 119.066 118.700 -0.118 0.000 2.240 182 N HA 0.237 4.977 4.740 0.001 0.000 0.240 182 N C -1.482 174.144 175.510 0.194 0.000 1.277 182 N CA -0.581 52.535 53.050 0.110 0.000 0.873 182 N CB 0.613 39.127 38.487 0.046 0.000 1.222 182 N HN 0.548 nan 8.380 nan 0.000 0.507 183 Y N 0.833 121.155 120.300 0.036 0.000 2.332 183 Y HA 0.381 4.933 4.550 0.002 0.000 0.326 183 Y C -0.453 175.320 175.900 -0.211 0.000 0.978 183 Y CA -1.057 56.992 58.100 -0.086 0.000 1.205 183 Y CB 0.834 39.241 38.460 -0.087 0.000 1.131 183 Y HN -0.200 nan 8.280 nan 0.000 0.462 184 K N 4.565 124.469 120.400 -0.826 0.000 2.127 184 K HA 0.229 4.550 4.320 0.001 0.000 0.261 184 K C 0.991 177.199 176.600 -0.653 0.000 1.129 184 K CA 0.400 56.162 56.287 -0.876 0.000 0.993 184 K CB -0.126 31.827 32.500 -0.911 0.000 1.410 184 K HN 1.042 nan 8.250 nan 0.000 0.380 185 G N 1.281 109.864 108.800 -0.363 0.000 2.572 185 G HA2 -0.054 3.907 3.960 0.001 0.000 0.216 185 G HA3 -0.054 3.907 3.960 0.001 0.000 0.216 185 G C 0.081 174.933 174.900 -0.080 0.000 1.133 185 G CA 0.091 45.102 45.100 -0.149 0.000 0.791 185 G HN 0.509 nan 8.290 nan 0.000 0.538 186 S N -1.728 113.927 115.700 -0.075 0.000 2.745 186 S HA 0.621 5.092 4.470 0.001 0.000 0.306 186 S C 1.241 175.815 174.600 -0.043 0.000 1.137 186 S CA -0.064 58.122 58.200 -0.023 0.000 0.900 186 S CB 1.658 64.882 63.200 0.039 0.000 1.176 186 S HN 0.213 nan 8.310 nan 0.000 0.520 187 A N 0.138 122.948 122.820 -0.017 0.000 1.930 187 A HA -0.002 4.319 4.320 0.001 0.000 0.217 187 A C 0.778 178.355 177.584 -0.011 0.000 1.175 187 A CA 1.245 53.268 52.037 -0.022 0.000 0.627 187 A CB -0.601 18.392 19.000 -0.010 0.000 0.815 187 A HN 0.732 nan 8.150 nan 0.000 0.443 188 Q N 0.706 120.513 119.800 0.011 0.000 2.392 188 Q HA 0.157 4.498 4.340 0.001 0.000 0.262 188 Q C 0.289 176.322 176.000 0.055 0.000 1.003 188 Q CA 0.374 56.190 55.803 0.022 0.000 0.888 188 Q CB 0.559 29.318 28.738 0.034 0.000 1.260 188 Q HN 0.422 nan 8.270 nan 0.000 0.435 189 D N 0.284 120.715 120.400 0.052 0.000 2.149 189 D HA -0.026 4.615 4.640 0.001 0.000 0.201 189 D C -0.154 176.162 176.300 0.027 0.000 0.972 189 D CA 1.017 55.077 54.000 0.100 0.000 0.835 189 D CB 0.503 41.304 40.800 0.001 0.000 0.966 189 D HN 0.178 nan 8.370 nan 0.000 0.476 190 V N 1.117 120.978 119.914 -0.089 0.000 2.760 190 V HA 0.296 4.417 4.120 0.001 0.000 0.309 190 V C -0.397 175.572 176.094 -0.208 0.000 1.077 190 V CA -0.763 61.376 62.300 -0.268 0.000 0.910 190 V CB 2.970 34.435 31.823 -0.596 0.000 1.008 190 V HN -0.256 nan 8.190 nan 0.000 0.424 191 V N 4.802 124.609 119.914 -0.178 0.000 2.443 191 V HA 0.493 4.613 4.120 0.001 0.000 0.293 191 V C -0.715 175.260 176.094 -0.199 0.000 1.021 191 V CA -0.506 61.732 62.300 -0.104 0.000 0.848 191 V CB 1.477 33.382 31.823 0.136 0.000 0.998 191 V HN 0.668 nan 8.190 nan 0.000 0.424 192 F N 4.833 124.704 119.950 -0.132 0.000 2.427 192 F HA 0.433 4.960 4.527 0.001 0.000 0.352 192 F C 0.559 176.395 175.800 0.060 0.000 1.100 192 F CA -0.490 57.465 58.000 -0.075 0.000 1.191 192 F CB 0.773 39.664 39.000 -0.182 0.000 1.128 192 F HN 0.213 nan 8.300 nan 0.000 0.533 193 I N 3.077 123.745 120.570 0.163 0.000 2.416 193 I HA 0.055 4.225 4.170 0.001 0.000 0.288 193 I C 1.298 177.481 176.117 0.111 0.000 1.051 193 I CA 0.105 61.450 61.300 0.074 0.000 1.375 193 I CB 1.099 39.019 38.000 -0.135 0.000 1.407 193 I HN 0.728 nan 8.210 nan 0.000 0.516 194 T N 0.304 114.934 114.554 0.126 0.000 3.040 194 T HA 0.079 4.430 4.350 0.001 0.000 0.250 194 T C 0.279 175.006 174.700 0.044 0.000 1.058 194 T CA -0.389 61.781 62.100 0.116 0.000 0.988 194 T CB -0.133 68.818 68.868 0.139 0.000 0.993 194 T HN 0.577 nan 8.240 nan 0.000 0.519 195 D N 0.319 120.739 120.400 0.034 0.000 2.193 195 D HA 0.209 4.850 4.640 0.001 0.000 0.249 195 D C -0.337 176.005 176.300 0.070 0.000 1.034 195 D CA -1.122 52.873 54.000 -0.008 0.000 0.902 195 D CB 0.389 41.205 40.800 0.027 0.000 1.182 195 D HN 0.245 nan 8.370 nan 0.000 0.436 196 Y N -1.290 118.815 120.300 -0.325 0.000 4.177 196 Y HA -0.262 4.288 4.550 0.001 0.000 0.227 196 Y C 0.448 176.090 175.900 -0.430 0.000 1.154 196 Y CA 1.174 58.863 58.100 -0.684 0.000 1.887 196 Y CB -2.211 36.073 38.460 -0.294 0.000 1.594 196 Y HN 0.803 nan 8.280 nan 0.000 0.668 197 T N -4.057 110.406 114.554 -0.151 0.000 2.883 197 T HA 0.457 4.808 4.350 0.001 0.000 0.296 197 T C -1.102 173.724 174.700 0.211 0.000 1.117 197 T CA -0.967 61.225 62.100 0.154 0.000 1.006 197 T CB 2.888 71.832 68.868 0.127 0.000 1.191 197 T HN 0.127 nan 8.240 nan 0.000 0.508 198 D N 0.740 121.319 120.400 0.297 0.000 2.280 198 D HA 0.237 4.878 4.640 0.001 0.000 0.236 198 D C 1.418 177.841 176.300 0.205 0.000 1.082 198 D CA -0.254 53.913 54.000 0.279 0.000 0.834 198 D CB 2.002 43.012 40.800 0.350 0.000 1.100 198 D HN 0.644 nan 8.370 nan 0.000 0.486 199 S N 3.340 119.123 115.700 0.140 0.000 2.402 199 S HA -0.179 4.291 4.470 0.001 0.000 0.229 199 S C 1.348 176.005 174.600 0.095 0.000 1.021 199 S CA 0.958 59.211 58.200 0.089 0.000 0.974 199 S CB -0.227 63.002 63.200 0.048 0.000 0.800 199 S HN 0.555 nan 8.310 nan 0.000 0.484 200 N N 0.499 119.278 118.700 0.132 0.000 2.142 200 N HA 0.062 4.803 4.740 0.001 0.000 0.186 200 N C 1.431 177.082 175.510 0.236 0.000 1.023 200 N CA 1.252 54.387 53.050 0.142 0.000 0.852 200 N CB -0.343 38.216 38.487 0.120 0.000 0.998 200 N HN 0.376 nan 8.380 nan 0.000 0.424 201 F N 1.934 121.935 119.950 0.085 0.000 2.102 201 F HA -0.101 4.427 4.527 0.001 0.000 0.298 201 F C 2.115 177.978 175.800 0.105 0.000 1.105 201 F CA 1.249 59.322 58.000 0.122 0.000 1.239 201 F CB -0.994 38.077 39.000 0.118 0.000 0.991 201 F HN -0.060 nan 8.300 nan 0.000 0.474 202 T N 0.820 115.339 114.554 -0.059 0.000 2.684 202 T HA -0.204 4.147 4.350 0.001 0.000 0.267 202 T C 1.901 176.400 174.700 -0.336 0.000 1.036 202 T CA 1.586 63.506 62.100 -0.300 0.000 1.148 202 T CB -0.272 68.523 68.868 -0.122 0.000 0.863 202 T HN 0.240 nan 8.240 nan 0.000 0.436 203 Q N 0.056 119.797 119.800 -0.097 0.000 2.124 203 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 203 Q C 2.038 178.007 176.000 -0.052 0.000 0.977 203 Q CA 1.370 57.129 55.803 -0.072 0.000 0.850 203 Q CB -0.636 28.110 28.738 0.012 0.000 0.901 203 Q HN 0.715 nan 8.270 nan 0.000 0.429 204 Y N 1.318 121.589 120.300 -0.048 0.000 2.165 204 Y HA -0.223 4.329 4.550 0.002 0.000 0.286 204 Y C 2.034 177.904 175.900 -0.051 0.000 1.155 204 Y CA 1.392 59.502 58.100 0.018 0.000 1.164 204 Y CB -0.407 38.156 38.460 0.172 0.000 0.978 204 Y HN 0.019 nan 8.280 nan 0.000 0.513 205 L N -0.237 120.840 121.223 -0.244 0.000 2.083 205 L HA -0.231 4.110 4.340 0.001 0.000 0.209 205 L C 2.671 179.235 176.870 -0.509 0.000 1.083 205 L CA 1.953 56.557 54.840 -0.393 0.000 0.752 205 L CB -1.231 40.606 42.059 -0.371 0.000 0.899 205 L HN 0.424 nan 8.230 nan 0.000 0.433 206 T N -3.091 111.043 114.554 -0.700 0.000 2.833 206 T HA -0.235 4.115 4.350 0.001 0.000 0.269 206 T C 1.737 176.220 174.700 -0.362 0.000 1.054 206 T CA 1.228 62.884 62.100 -0.740 0.000 1.135 206 T CB -0.244 68.243 68.868 -0.635 0.000 0.869 206 T HN 0.396 nan 8.240 nan 0.000 0.466 207 Q N 0.555 120.193 119.800 -0.269 0.000 2.172 207 Q HA 0.188 4.529 4.340 0.001 0.000 0.200 207 Q C 2.432 178.295 176.000 -0.229 0.000 0.964 207 Q CA 1.038 56.729 55.803 -0.187 0.000 0.855 207 Q CB -0.385 28.276 28.738 -0.129 0.000 0.918 207 Q HN 0.504 nan 8.270 nan 0.000 0.444 208 L N -0.118 120.924 121.223 -0.301 0.000 2.083 208 L HA -0.173 4.168 4.340 0.001 0.000 0.209 208 L C 2.418 179.263 176.870 -0.042 0.000 1.083 208 L CA 0.989 55.745 54.840 -0.139 0.000 0.752 208 L CB -0.375 41.618 42.059 -0.110 0.000 0.899 208 L HN 0.360 nan 8.230 nan 0.000 0.433 209 M N -0.523 119.017 119.600 -0.100 0.000 2.117 209 M HA -0.206 4.275 4.480 0.001 0.000 0.262 209 M C 1.815 178.137 176.300 0.035 0.000 1.065 209 M CA 1.590 56.875 55.300 -0.026 0.000 1.114 209 M CB -0.552 31.989 32.600 -0.098 0.000 1.361 209 M HN 0.197 nan 8.290 nan 0.000 0.408 210 D N 0.208 120.622 120.400 0.023 0.000 2.123 210 D HA -0.183 4.458 4.640 0.001 0.000 0.196 210 D C 1.850 178.116 176.300 -0.058 0.000 0.992 210 D CA 1.415 55.437 54.000 0.036 0.000 0.833 210 D CB -0.219 40.598 40.800 0.029 0.000 0.954 210 D HN 0.346 nan 8.370 nan 0.000 0.455 211 E N -0.780 119.314 120.200 -0.176 0.000 2.051 211 E HA -0.113 4.238 4.350 0.001 0.000 0.189 211 E C 1.362 177.788 176.600 -0.290 0.000 0.979 211 E CA 1.098 57.281 56.400 -0.361 0.000 0.803 211 E CB -0.118 29.135 29.700 -0.744 0.000 0.761 211 E HN 0.290 nan 8.360 nan 0.000 0.451 212 Y N -0.937 119.344 120.300 -0.032 0.000 2.498 212 Y HA 0.379 4.929 4.550 0.001 0.000 0.259 212 Y C 0.554 176.439 175.900 -0.024 0.000 1.086 212 Y CA 0.103 58.184 58.100 -0.031 0.000 1.287 212 Y CB 0.712 39.147 38.460 -0.042 0.000 1.146 212 Y HN -0.075 nan 8.280 nan 0.000 0.523 213 L N 2.091 123.387 121.223 0.122 0.000 2.839 213 L HA 0.294 4.635 4.340 0.001 0.000 0.259 213 L C -1.785 175.117 176.870 0.054 0.000 1.369 213 L CA -0.959 53.920 54.840 0.065 0.000 0.845 213 L CB 1.023 43.099 42.059 0.028 0.000 1.181 213 L HN -0.128 nan 8.230 nan 0.000 0.529 214 P HA -0.142 nan 4.420 nan 0.000 0.222 214 P C 1.409 178.727 177.300 0.030 0.000 1.147 214 P CA 1.075 64.197 63.100 0.037 0.000 0.790 214 P CB 0.322 32.032 31.700 0.016 0.000 0.780 215 S N -1.194 114.519 115.700 0.023 0.000 2.522 215 S HA 0.026 4.497 4.470 0.001 0.000 0.227 215 S C 1.007 175.613 174.600 0.010 0.000 0.986 215 S CA -0.074 58.133 58.200 0.012 0.000 0.929 215 S CB -1.026 62.180 63.200 0.009 0.000 0.769 215 S HN 0.029 nan 8.310 nan 0.000 0.529 216 L N 2.453 123.689 121.223 0.021 0.000 2.399 216 L HA 0.439 4.780 4.340 0.001 0.000 0.266 216 L C 0.587 177.477 176.870 0.033 0.000 1.114 216 L CA -0.580 54.270 54.840 0.018 0.000 0.804 216 L CB 1.147 43.206 42.059 0.000 0.000 1.146 216 L HN 0.257 nan 8.230 nan 0.000 0.451 217 T N -1.453 113.105 114.554 0.006 0.000 2.918 217 T HA 0.673 5.024 4.350 0.001 0.000 0.286 217 T C -0.813 173.895 174.700 0.013 0.000 1.026 217 T CA -0.655 61.411 62.100 -0.057 0.000 1.031 217 T CB 1.647 70.466 68.868 -0.082 0.000 1.046 217 T HN 0.479 nan 8.240 nan 0.000 0.479 218 Y N -1.183 119.103 120.300 -0.024 0.000 2.553 218 Y HA 0.886 5.437 4.550 0.001 0.000 0.347 218 Y C -0.047 175.806 175.900 -0.080 0.000 1.019 218 Y CA -1.313 56.741 58.100 -0.076 0.000 1.032 218 Y CB 1.242 39.687 38.460 -0.025 0.000 1.284 218 Y HN 1.037 nan 8.280 nan 0.000 0.466 219 G N 0.723 109.532 108.800 0.014 0.000 3.135 219 G HA2 0.755 4.716 3.960 0.001 0.000 0.278 219 G HA3 0.755 4.716 3.960 0.001 0.000 0.278 219 G C -2.223 172.523 174.900 -0.258 0.000 1.302 219 G CA -1.116 43.991 45.100 0.011 0.000 0.880 219 G HN 0.509 nan 8.290 nan 0.000 0.574 220 F N -0.883 119.217 119.950 0.251 0.000 2.631 220 F HA 0.686 5.214 4.527 0.002 0.000 0.308 220 F C -0.591 175.321 175.800 0.187 0.000 1.097 220 F CA -0.586 57.560 58.000 0.243 0.000 0.952 220 F CB 3.042 42.166 39.000 0.205 0.000 1.307 220 F HN 0.470 nan 8.300 nan 0.000 0.450 221 D N -0.599 120.012 120.400 0.352 0.000 2.725 221 D HA 0.451 5.092 4.640 0.001 0.000 0.292 221 D C -1.454 174.937 176.300 0.152 0.000 1.288 221 D CA -0.241 53.905 54.000 0.243 0.000 0.784 221 D CB 2.189 43.155 40.800 0.277 0.000 1.308 221 D HN 0.559 nan 8.370 nan 0.000 0.429 222 T N -1.840 112.750 114.554 0.060 0.000 2.908 222 T HA 0.437 4.788 4.350 0.001 0.000 0.290 222 T C 1.073 175.580 174.700 -0.321 0.000 1.034 222 T CA -0.529 61.534 62.100 -0.061 0.000 1.010 222 T CB 1.176 70.019 68.868 -0.042 0.000 1.068 222 T HN 0.440 nan 8.240 nan 0.000 0.481 223 c N 0.652 118.986 118.600 -0.442 0.000 2.475 223 c HA 0.443 5.014 4.570 0.001 0.000 0.279 223 c C 2.490 176.238 174.090 -0.570 0.000 1.322 223 c CA 1.024 56.794 56.329 -0.932 0.000 1.734 223 c CB -1.509 40.574 42.510 -0.711 0.000 2.005 223 c HN 1.324 nan 8.230 nan 0.000 0.495 224 G N -0.640 108.051 108.800 -0.183 0.000 2.195 224 G HA2 -0.222 3.739 3.960 0.001 0.000 0.246 224 G HA3 -0.222 3.739 3.960 0.001 0.000 0.246 224 G C -0.053 174.988 174.900 0.235 0.000 0.984 224 G CA 0.700 45.823 45.100 0.038 0.000 0.633 224 G HN 0.911 nan 8.290 nan 0.000 0.525 225 Y N -3.743 116.531 120.300 -0.043 0.000 2.764 225 Y HA 0.765 5.316 4.550 0.001 0.000 0.331 225 Y C 0.006 175.708 175.900 -0.329 0.000 1.280 225 Y CA -1.551 56.517 58.100 -0.052 0.000 1.065 225 Y CB 0.630 39.042 38.460 -0.080 0.000 1.319 225 Y HN 0.982 nan 8.280 nan 0.000 0.453 226 A N 0.815 123.234 122.820 -0.669 0.000 2.906 226 A HA 0.360 4.681 4.320 0.001 0.000 0.289 226 A C 0.931 178.057 177.584 -0.765 0.000 1.675 226 A CA 0.163 51.523 52.037 -1.128 0.000 1.372 226 A CB -1.758 16.653 19.000 -0.982 0.000 1.091 226 A HN 1.233 nan 8.150 nan 0.000 0.579 227 c N -0.227 117.819 118.600 -0.925 0.000 2.563 227 c HA 0.616 5.187 4.570 0.001 0.000 0.268 227 c C 1.099 174.979 174.090 -0.350 0.000 1.365 227 c CA 0.245 56.048 56.329 -0.876 0.000 1.754 227 c CB -1.500 40.357 42.510 -1.090 0.000 1.932 227 c HN 1.068 nan 8.230 nan 0.000 0.536 228 A N 0.373 123.002 122.820 -0.319 0.000 2.529 228 A HA 0.516 4.837 4.320 0.001 0.000 0.296 228 A C 0.041 177.467 177.584 -0.264 0.000 1.205 228 A CA 0.013 51.973 52.037 -0.129 0.000 0.671 228 A CB -0.134 18.976 19.000 0.183 0.000 1.301 228 A HN 0.100 nan 8.150 nan 0.000 0.450 229 D N -0.144 120.228 120.400 -0.047 0.000 2.310 229 D HA -0.123 4.518 4.640 0.001 0.000 0.212 229 D C 1.376 177.654 176.300 -0.036 0.000 0.965 229 D CA 1.894 55.788 54.000 -0.176 0.000 0.879 229 D CB -0.270 40.366 40.800 -0.273 0.000 0.921 229 D HN 0.797 nan 8.370 nan 0.000 0.510 230 H N 0.594 119.739 119.070 0.126 0.000 2.426 230 H HA -0.013 4.544 4.556 0.002 0.000 0.298 230 H C 2.034 177.497 175.328 0.225 0.000 1.107 230 H CA 1.529 57.729 56.048 0.254 0.000 1.298 230 H CB -0.323 29.551 29.762 0.187 0.000 1.377 230 H HN 0.073 nan 8.280 nan 0.000 0.519 231 A N 0.861 123.351 122.820 -0.550 0.000 1.972 231 A HA -0.173 4.148 4.320 0.001 0.000 0.219 231 A C 2.480 180.025 177.584 -0.065 0.000 1.169 231 A CA 1.503 53.367 52.037 -0.288 0.000 0.635 231 A CB -0.743 17.855 19.000 -0.671 0.000 0.810 231 A HN 0.508 nan 8.150 nan 0.000 0.446 232 S N -1.060 114.520 115.700 -0.201 0.000 2.356 232 S HA -0.204 4.267 4.470 0.001 0.000 0.223 232 S C 1.588 176.076 174.600 -0.187 0.000 1.032 232 S CA 1.433 59.465 58.200 -0.281 0.000 1.005 232 S CB -0.507 62.375 63.200 -0.530 0.000 0.867 232 S HN 0.815 nan 8.310 nan 0.000 0.449 233 W N 0.947 122.299 121.300 0.087 0.000 2.379 233 W HA -0.094 4.567 4.660 0.002 0.000 0.307 233 W C 2.533 179.212 176.519 0.268 0.000 1.200 233 W CA 1.216 58.700 57.345 0.232 0.000 1.297 233 W CB -0.756 28.843 29.460 0.232 0.000 1.140 233 W HN 0.451 nan 8.180 nan 0.000 0.507 234 H N 0.341 119.629 119.070 0.364 0.000 2.319 234 H HA -0.168 4.389 4.556 0.001 0.000 0.299 234 H C 1.697 177.116 175.328 0.152 0.000 1.092 234 H CA 2.512 58.719 56.048 0.266 0.000 1.302 234 H CB -0.559 29.372 29.762 0.282 0.000 1.373 234 H HN 0.145 nan 8.280 nan 0.000 0.497 235 N N -0.497 118.301 118.700 0.164 0.000 2.244 235 N HA -0.093 4.648 4.740 0.001 0.000 0.183 235 N C 1.610 177.086 175.510 -0.058 0.000 1.016 235 N CA 0.531 53.606 53.050 0.042 0.000 0.866 235 N CB -0.068 38.465 38.487 0.076 0.000 0.980 235 N HN 0.444 nan 8.380 nan 0.000 0.430 236 A N 0.361 123.156 122.820 -0.041 0.000 2.235 236 A HA 0.282 4.603 4.320 0.001 0.000 0.208 236 A C 1.553 178.925 177.584 -0.354 0.000 1.172 236 A CA 0.857 52.821 52.037 -0.121 0.000 0.786 236 A CB -0.273 18.733 19.000 0.010 0.000 0.804 236 A HN 0.355 nan 8.150 nan 0.000 0.479 237 G N -2.727 105.900 108.800 -0.289 0.000 2.144 237 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 237 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 237 G C -0.201 174.531 174.900 -0.281 0.000 0.988 237 G CA 0.157 45.056 45.100 -0.335 0.000 0.659 237 G HN 0.392 nan 8.290 nan 0.000 0.522 238 Y N 0.148 120.525 120.300 0.128 0.000 2.387 238 Y HA 0.575 5.125 4.550 0.001 0.000 0.330 238 Y C -1.996 174.013 175.900 0.182 0.000 1.133 238 Y CA -2.938 55.262 58.100 0.167 0.000 1.152 238 Y CB 1.109 39.736 38.460 0.278 0.000 1.215 238 Y HN -0.079 nan 8.280 nan 0.000 0.466 239 P HA 0.257 nan 4.420 nan 0.000 0.267 239 P C -1.043 176.488 177.300 0.385 0.000 1.209 239 P CA 0.207 63.472 63.100 0.275 0.000 0.763 239 P CB 0.541 32.284 31.700 0.072 0.000 0.816 240 A N 2.751 125.913 122.820 0.569 0.000 2.469 240 A HA 0.911 5.232 4.320 0.001 0.000 0.299 240 A C -1.133 176.758 177.584 0.511 0.000 1.098 240 A CA -0.528 51.870 52.037 0.601 0.000 0.737 240 A CB 1.855 21.192 19.000 0.561 0.000 1.312 240 A HN 0.524 nan 8.150 nan 0.000 0.414 241 A N 0.614 123.593 122.820 0.266 0.000 2.587 241 A HA 0.825 5.146 4.320 0.001 0.000 0.293 241 A C -1.016 176.523 177.584 -0.076 0.000 1.087 241 A CA -0.225 51.752 52.037 -0.100 0.000 0.692 241 A CB 1.403 19.955 19.000 -0.747 0.000 1.291 241 A HN 1.596 nan 8.150 nan 0.000 0.407 242 M N 2.612 122.148 119.600 -0.107 0.000 2.098 242 M HA 0.387 4.867 4.480 0.001 0.000 0.265 242 M C -2.909 173.368 176.300 -0.039 0.000 0.940 242 M CA -1.731 53.492 55.300 -0.127 0.000 1.007 242 M CB 2.284 34.636 32.600 -0.414 0.000 1.823 242 M HN 0.399 nan 8.290 nan 0.000 0.453 243 P HA 0.224 nan 4.420 nan 0.000 0.282 243 P C -1.470 175.913 177.300 0.139 0.000 1.274 243 P CA 0.066 63.033 63.100 -0.221 0.000 0.770 243 P CB 0.354 31.881 31.700 -0.287 0.000 0.867 244 F N 3.084 123.000 119.950 -0.057 0.000 2.556 244 F HA 0.252 4.780 4.527 0.002 0.000 0.327 244 F C 1.667 177.490 175.800 0.038 0.000 1.059 244 F CA -1.188 56.778 58.000 -0.056 0.000 0.953 244 F CB 1.775 40.764 39.000 -0.019 0.000 1.227 244 F HN 0.393 nan 8.300 nan 0.000 0.478 245 E N 0.773 120.433 120.200 -0.901 0.000 2.265 245 E HA 0.072 4.423 4.350 0.001 0.000 0.196 245 E C -0.026 176.548 176.600 -0.043 0.000 0.996 245 E CA 0.994 57.138 56.400 -0.426 0.000 0.832 245 E CB -0.073 29.342 29.700 -0.475 0.000 0.756 245 E HN 0.466 nan 8.360 nan 0.000 0.491 246 S N -1.080 114.494 115.700 -0.211 0.000 2.655 246 S HA 0.317 4.788 4.470 0.001 0.000 0.266 246 S C -0.948 173.793 174.600 0.235 0.000 1.149 246 S CA -1.293 56.933 58.200 0.043 0.000 0.818 246 S CB 1.186 64.408 63.200 0.036 0.000 1.130 246 S HN -0.056 nan 8.310 nan 0.000 0.476 247 K N 0.323 120.862 120.400 0.232 0.000 2.414 247 K HA 0.222 4.543 4.320 0.001 0.000 0.272 247 K C 0.685 177.547 176.600 0.437 0.000 0.993 247 K CA -0.151 56.324 56.287 0.313 0.000 0.964 247 K CB -0.059 32.569 32.500 0.214 0.000 0.925 247 K HN 0.656 nan 8.250 nan 0.000 0.487 248 F N 2.538 122.701 119.950 0.355 0.000 2.126 248 F HA -0.233 4.295 4.527 0.001 0.000 0.299 248 F C 1.966 177.918 175.800 0.253 0.000 1.096 248 F CA 1.697 59.952 58.000 0.424 0.000 1.255 248 F CB -0.065 39.101 39.000 0.277 0.000 0.997 248 F HN 0.677 nan 8.300 nan 0.000 0.479 249 N N -0.349 118.487 118.700 0.227 0.000 2.520 249 N HA -0.149 4.592 4.740 0.001 0.000 0.185 249 N C 0.272 175.729 175.510 -0.088 0.000 1.068 249 N CA 1.115 54.188 53.050 0.038 0.000 0.911 249 N CB -0.084 38.465 38.487 0.102 0.000 0.961 249 N HN 0.291 nan 8.380 nan 0.000 0.446 250 D N -0.592 119.795 120.400 -0.022 0.000 2.431 250 D HA 0.024 4.665 4.640 0.001 0.000 0.213 250 D C -0.034 176.297 176.300 0.053 0.000 1.130 250 D CA -0.221 53.786 54.000 0.011 0.000 0.834 250 D CB -0.013 40.834 40.800 0.079 0.000 0.985 250 D HN 0.353 nan 8.370 nan 0.000 0.504 251 Y N 0.622 120.922 120.300 -0.001 0.000 2.296 251 Y HA 0.177 4.728 4.550 0.001 0.000 0.343 251 Y C 0.574 176.348 175.900 -0.210 0.000 1.292 251 Y CA -1.499 56.573 58.100 -0.047 0.000 1.490 251 Y CB -0.336 38.115 38.460 -0.015 0.000 1.359 251 Y HN -0.254 nan 8.280 nan 0.000 0.599 252 N N 3.412 122.040 118.700 -0.120 0.000 2.182 252 N HA -0.068 4.673 4.740 0.001 0.000 0.283 252 N C -1.786 173.515 175.510 -0.347 0.000 1.380 252 N CA -0.691 51.893 53.050 -0.777 0.000 0.874 252 N CB 0.449 38.633 38.487 -0.506 0.000 1.190 252 N HN 0.535 nan 8.380 nan 0.000 0.494 253 P HA -0.061 nan 4.420 nan 0.000 0.242 253 P C 0.111 177.320 177.300 -0.152 0.000 1.197 253 P CA 0.864 63.828 63.100 -0.228 0.000 0.765 253 P CB 0.292 31.881 31.700 -0.185 0.000 0.936 254 R N -0.064 120.329 120.500 -0.179 0.000 2.397 254 R HA 0.247 4.588 4.340 0.001 0.000 0.241 254 R C 1.223 177.468 176.300 -0.091 0.000 0.914 254 R CA -0.394 55.639 56.100 -0.111 0.000 1.071 254 R CB -0.050 30.186 30.300 -0.105 0.000 1.116 254 R HN 0.286 nan 8.270 nan 0.000 0.524 255 I N -1.256 119.238 120.570 -0.127 0.000 2.892 255 I HA -0.012 4.159 4.170 0.001 0.000 0.287 255 I C -0.205 175.828 176.117 -0.141 0.000 1.205 255 I CA 0.246 61.430 61.300 -0.192 0.000 1.409 255 I CB 0.174 37.954 38.000 -0.367 0.000 1.367 255 I HN 0.477 nan 8.210 nan 0.000 0.597 256 H N 0.339 119.426 119.070 0.027 0.000 2.899 256 H HA -0.160 4.397 4.556 0.002 0.000 0.282 256 H C -0.093 175.240 175.328 0.007 0.000 1.198 256 H CA 0.596 56.658 56.048 0.024 0.000 1.140 256 H CB -1.838 27.942 29.762 0.030 0.000 1.317 256 H HN 1.025 nan 8.280 nan 0.000 0.375 257 T N -4.244 110.365 114.554 0.093 0.000 2.887 257 T HA 0.345 4.696 4.350 0.001 0.000 0.292 257 T C 1.473 176.191 174.700 0.029 0.000 1.087 257 T CA -0.280 61.846 62.100 0.045 0.000 1.009 257 T CB 1.927 70.806 68.868 0.019 0.000 1.203 257 T HN 0.182 nan 8.240 nan 0.000 0.518 258 T N -1.084 113.479 114.554 0.016 0.000 3.025 258 T HA -0.079 4.271 4.350 0.001 0.000 0.270 258 T C 1.120 175.823 174.700 0.005 0.000 1.126 258 T CA 0.799 62.905 62.100 0.010 0.000 1.105 258 T CB -0.345 68.525 68.868 0.003 0.000 0.884 258 T HN 0.557 nan 8.240 nan 0.000 0.522 259 Q N 0.947 120.747 119.800 0.000 0.000 2.220 259 Q HA 0.196 4.536 4.340 0.001 0.000 0.205 259 Q C 0.076 176.067 176.000 -0.015 0.000 0.865 259 Q CA 0.023 55.821 55.803 -0.008 0.000 0.960 259 Q CB 0.113 28.843 28.738 -0.012 0.000 1.097 259 Q HN 0.542 nan 8.270 nan 0.000 0.493 260 D N 2.486 122.879 120.400 -0.011 0.000 2.545 260 D HA 0.011 4.652 4.640 0.001 0.000 0.227 260 D C -0.323 175.973 176.300 -0.007 0.000 1.150 260 D CA 0.168 54.155 54.000 -0.021 0.000 1.046 260 D CB 0.029 40.819 40.800 -0.017 0.000 1.098 260 D HN 0.088 nan 8.370 nan 0.000 0.502 261 T N -0.930 113.621 114.554 -0.006 0.000 2.950 261 T HA 0.235 4.586 4.350 0.001 0.000 0.288 261 T C 1.166 175.872 174.700 0.010 0.000 1.035 261 T CA -0.964 61.137 62.100 0.002 0.000 1.028 261 T CB 1.431 70.300 68.868 0.002 0.000 1.109 261 T HN 0.056 nan 8.240 nan 0.000 0.514 262 L N 1.583 122.813 121.223 0.012 0.000 2.083 262 L HA 0.137 4.478 4.340 0.001 0.000 0.209 262 L C 2.667 179.554 176.870 0.028 0.000 1.083 262 L CA 2.371 57.224 54.840 0.021 0.000 0.752 262 L CB -1.407 40.663 42.059 0.018 0.000 0.899 262 L HN 0.930 nan 8.230 nan 0.000 0.433 263 A N -0.555 122.277 122.820 0.020 0.000 1.972 263 A HA -0.183 4.138 4.320 0.001 0.000 0.219 263 A C 1.915 179.520 177.584 0.035 0.000 1.169 263 A CA 1.782 53.832 52.037 0.022 0.000 0.635 263 A CB -0.665 18.343 19.000 0.013 0.000 0.810 263 A HN 0.618 nan 8.150 nan 0.000 0.446 264 N N -0.362 118.360 118.700 0.036 0.000 2.398 264 N HA -0.008 4.732 4.740 0.001 0.000 0.188 264 N C 1.374 176.957 175.510 0.121 0.000 1.122 264 N CA 1.027 54.111 53.050 0.056 0.000 0.866 264 N CB 0.187 38.684 38.487 0.015 0.000 0.970 264 N HN 0.696 nan 8.380 nan 0.000 0.462 265 S N -0.418 115.352 115.700 0.116 0.000 2.885 265 S HA 0.141 4.612 4.470 0.001 0.000 0.172 265 S C 0.077 174.753 174.600 0.126 0.000 0.703 265 S CA -0.051 58.265 58.200 0.194 0.000 0.820 265 S CB 0.573 63.844 63.200 0.119 0.000 0.766 265 S HN 0.024 nan 8.310 nan 0.000 0.605 266 D N 1.923 122.369 120.400 0.076 0.000 2.328 266 D HA 0.403 5.044 4.640 0.001 0.000 0.243 266 D C -2.485 173.841 176.300 0.044 0.000 1.324 266 D CA -2.005 52.021 54.000 0.043 0.000 0.966 266 D CB 1.793 42.622 40.800 0.048 0.000 1.324 266 D HN 0.030 nan 8.370 nan 0.000 0.549 267 P HA -0.080 nan 4.420 nan 0.000 0.230 267 P C 1.169 178.486 177.300 0.029 0.000 1.158 267 P CA 0.831 63.948 63.100 0.029 0.000 0.769 267 P CB -0.029 31.684 31.700 0.021 0.000 0.807 268 T N -4.827 109.744 114.554 0.029 0.000 3.067 268 T HA 0.206 4.557 4.350 0.001 0.000 0.261 268 T C 1.677 176.403 174.700 0.042 0.000 1.110 268 T CA 0.865 62.983 62.100 0.030 0.000 1.113 268 T CB -1.153 67.728 68.868 0.023 0.000 0.917 268 T HN 0.208 nan 8.240 nan 0.000 0.499 269 G N 0.623 109.455 108.800 0.054 0.000 2.168 269 G HA2 -0.329 3.631 3.960 0.001 0.000 0.263 269 G HA3 -0.329 3.631 3.960 0.001 0.000 0.263 269 G C 1.118 176.068 174.900 0.084 0.000 0.977 269 G CA 0.698 45.839 45.100 0.068 0.000 0.659 269 G HN 0.580 nan 8.290 nan 0.000 0.533 270 S N -0.649 115.101 115.700 0.084 0.000 2.382 270 S HA -0.093 4.377 4.470 0.001 0.000 0.228 270 S C 1.813 176.504 174.600 0.151 0.000 1.027 270 S CA 1.715 59.969 58.200 0.091 0.000 0.991 270 S CB -0.262 62.979 63.200 0.068 0.000 0.823 270 S HN 0.736 nan 8.310 nan 0.000 0.469 271 H N 1.659 120.764 119.070 0.058 0.000 2.307 271 H HA 0.184 4.741 4.556 0.001 0.000 0.303 271 H C 2.166 177.633 175.328 0.232 0.000 1.073 271 H CA 1.475 57.593 56.048 0.118 0.000 1.338 271 H CB -0.676 29.132 29.762 0.077 0.000 1.389 271 H HN 0.301 nan 8.280 nan 0.000 0.503 272 A N 0.791 123.713 122.820 0.170 0.000 1.978 272 A HA -0.216 4.104 4.320 0.001 0.000 0.220 272 A C 2.299 179.976 177.584 0.154 0.000 1.170 272 A CA 1.865 53.978 52.037 0.128 0.000 0.636 272 A CB -0.617 18.424 19.000 0.068 0.000 0.810 272 A HN 0.503 nan 8.150 nan 0.000 0.448 273 K N 0.044 120.508 120.400 0.107 0.000 2.103 273 K HA -0.215 4.106 4.320 0.001 0.000 0.207 273 K C 1.918 178.540 176.600 0.036 0.000 1.048 273 K CA 1.867 58.195 56.287 0.069 0.000 0.930 273 K CB -0.161 32.370 32.500 0.052 0.000 0.716 273 K HN 0.518 nan 8.250 nan 0.000 0.444 274 K N -0.421 119.976 120.400 -0.006 0.000 2.026 274 K HA -0.126 4.195 4.320 0.001 0.000 0.208 274 K C 1.963 178.409 176.600 -0.256 0.000 1.048 274 K CA 1.772 57.954 56.287 -0.175 0.000 0.929 274 K CB -0.216 32.074 32.500 -0.350 0.000 0.713 274 K HN 0.091 nan 8.250 nan 0.000 0.439 275 F N 1.212 121.075 119.950 -0.144 0.000 2.234 275 F HA -0.145 4.383 4.527 0.002 0.000 0.299 275 F C 2.530 178.302 175.800 -0.047 0.000 1.087 275 F CA 1.101 59.028 58.000 -0.122 0.000 1.340 275 F CB -0.798 38.109 39.000 -0.155 0.000 1.031 275 F HN -0.009 nan 8.300 nan 0.000 0.500 276 T N -0.552 114.087 114.554 0.142 0.000 2.708 276 T HA -0.213 4.138 4.350 0.001 0.000 0.266 276 T C 1.911 176.646 174.700 0.059 0.000 1.037 276 T CA 1.444 63.604 62.100 0.099 0.000 1.146 276 T CB -0.379 68.538 68.868 0.082 0.000 0.865 276 T HN 0.307 nan 8.240 nan 0.000 0.435 277 Q N 0.184 119.997 119.800 0.021 0.000 2.084 277 Q HA -0.059 4.282 4.340 0.001 0.000 0.202 277 Q C 2.371 178.368 176.000 -0.005 0.000 0.978 277 Q CA 1.032 56.834 55.803 -0.001 0.000 0.844 277 Q CB -0.372 28.355 28.738 -0.017 0.000 0.898 277 Q HN 0.310 nan 8.270 nan 0.000 0.426 278 L N 0.522 121.732 121.223 -0.022 0.000 2.017 278 L HA -0.076 4.265 4.340 0.001 0.000 0.208 278 L C 2.122 179.043 176.870 0.084 0.000 1.073 278 L CA 2.334 57.173 54.840 -0.002 0.000 0.745 278 L CB -1.067 40.945 42.059 -0.078 0.000 0.894 278 L HN 0.175 nan 8.230 nan 0.000 0.432 279 G N -0.496 108.369 108.800 0.108 0.000 2.442 279 G HA2 -0.293 3.667 3.960 0.001 0.000 0.219 279 G HA3 -0.293 3.667 3.960 0.001 0.000 0.219 279 G C 1.577 176.615 174.900 0.231 0.000 1.141 279 G CA 1.045 46.264 45.100 0.199 0.000 0.763 279 G HN 0.427 nan 8.290 nan 0.000 0.554 280 L N 1.256 122.552 121.223 0.122 0.000 2.027 280 L HA 0.259 4.600 4.340 0.001 0.000 0.206 280 L C 3.068 179.939 176.870 0.002 0.000 1.074 280 L CA 2.103 56.982 54.840 0.064 0.000 0.745 280 L CB -0.845 41.232 42.059 0.029 0.000 0.898 280 L HN 0.217 nan 8.230 nan 0.000 0.433 281 A N -1.066 121.734 122.820 -0.033 0.000 1.908 281 A HA -0.321 4.000 4.320 0.001 0.000 0.218 281 A C 2.329 179.936 177.584 0.038 0.000 1.181 281 A CA 2.044 54.004 52.037 -0.129 0.000 0.627 281 A CB -1.350 17.557 19.000 -0.155 0.000 0.818 281 A HN 0.686 nan 8.150 nan 0.000 0.445 282 Y N 0.698 121.022 120.300 0.040 0.000 2.097 282 Y HA -0.149 4.402 4.550 0.001 0.000 0.282 282 Y C 2.617 178.591 175.900 0.123 0.000 1.152 282 Y CA 1.588 59.778 58.100 0.150 0.000 1.136 282 Y CB -0.727 37.851 38.460 0.196 0.000 0.975 282 Y HN 0.301 nan 8.280 nan 0.000 0.498 283 A N 0.521 123.312 122.820 -0.049 0.000 1.877 283 A HA -0.171 4.150 4.320 0.001 0.000 0.216 283 A C 2.326 179.843 177.584 -0.111 0.000 1.186 283 A CA 2.115 54.051 52.037 -0.170 0.000 0.620 283 A CB -1.188 17.822 19.000 0.017 0.000 0.822 283 A HN 0.604 nan 8.150 nan 0.000 0.443 284 I N -0.613 119.860 120.570 -0.163 0.000 2.163 284 I HA -0.209 3.962 4.170 0.001 0.000 0.240 284 I C 2.622 178.723 176.117 -0.027 0.000 1.081 284 I CA 1.351 62.510 61.300 -0.235 0.000 1.353 284 I CB -0.364 37.415 38.000 -0.367 0.000 1.054 284 I HN 0.296 nan 8.210 nan 0.000 0.407 285 E N 0.462 120.654 120.200 -0.014 0.000 2.031 285 E HA -0.195 4.156 4.350 0.001 0.000 0.193 285 E C 2.262 178.894 176.600 0.055 0.000 0.994 285 E CA 1.367 57.817 56.400 0.083 0.000 0.800 285 E CB -0.246 29.587 29.700 0.222 0.000 0.752 285 E HN 0.379 nan 8.360 nan 0.000 0.447 286 M N -0.207 119.374 119.600 -0.031 0.000 2.229 286 M HA -0.033 4.448 4.480 0.001 0.000 0.264 286 M C 2.282 178.497 176.300 -0.142 0.000 1.063 286 M CA 1.183 56.392 55.300 -0.152 0.000 1.114 286 M CB -1.226 31.149 32.600 -0.374 0.000 1.387 286 M HN 0.101 nan 8.290 nan 0.000 0.420 287 G N -1.040 107.712 108.800 -0.079 0.000 2.534 287 G HA2 -0.081 3.880 3.960 0.001 0.000 0.217 287 G HA3 -0.081 3.880 3.960 0.001 0.000 0.217 287 G C 1.584 176.495 174.900 0.018 0.000 1.128 287 G CA 0.721 45.821 45.100 -0.001 0.000 0.784 287 G HN 0.483 nan 8.290 nan 0.000 0.542 288 S N -0.204 115.535 115.700 0.065 0.000 2.502 288 S HA 0.523 4.993 4.470 0.001 0.000 0.215 288 S C 1.202 175.798 174.600 -0.008 0.000 1.009 288 S CA 0.120 58.347 58.200 0.045 0.000 0.908 288 S CB 0.497 63.759 63.200 0.104 0.000 0.801 288 S HN 0.565 nan 8.310 nan 0.000 0.505 289 A N 2.147 124.953 122.820 -0.024 0.000 2.286 289 A HA 0.660 4.981 4.320 0.001 0.000 0.286 289 A C 0.434 177.977 177.584 -0.068 0.000 1.097 289 A CA -0.316 51.697 52.037 -0.041 0.000 0.821 289 A CB 0.376 19.350 19.000 -0.044 0.000 1.076 289 A HN 0.324 nan 8.150 nan 0.000 0.490 290 T N -2.065 112.451 114.554 -0.063 0.000 2.896 290 T HA 0.857 5.207 4.350 0.001 0.000 0.297 290 T C -0.067 174.598 174.700 -0.059 0.000 1.108 290 T CA -0.018 62.039 62.100 -0.072 0.000 1.004 290 T CB 1.449 70.275 68.868 -0.070 0.000 1.159 290 T HN 2.618 nan 8.240 nan 0.000 0.499 291 G N 0.000 108.766 108.800 -0.057 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 291 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925