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 2g6y_1_C DATA FIRST_RESID 2 DATA SEQUENCE PAMEIECRIT GTLNGVEFEL VGGGEGTPEQ GRMTNKMKST KGALTFSPYL DATA SEQUENCE LSHVMXXXFY HFGTYPSGYE NPFLHAINNG GYTNTRIEKY EDGGVLHVSF DATA SEQUENCE SYRYEAGRVI GDFKVMGTGF PEDSVIFTDK IIRSNATVEH LHPMGDNDLD DATA SEQUENCE GSFTRTFSLR DGGYYSSVVD SHMHFKSAIH PSILQNGGPM FAFRRVEEDH DATA SEQUENCE SNTELGIVEY QHAFKTPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.335 177.300 0.059 0.000 1.155 2 P CA 0.000 63.127 63.100 0.045 0.000 0.800 2 P CB 0.000 31.724 31.700 0.040 0.000 0.726 3 A N 3.040 125.892 122.820 0.053 0.000 2.555 3 A HA 0.327 4.650 4.320 0.004 0.000 0.233 3 A C 0.542 178.174 177.584 0.079 0.000 1.060 3 A CA 0.003 52.078 52.037 0.064 0.000 0.759 3 A CB 0.150 19.159 19.000 0.015 0.000 0.995 3 A HN 0.742 nan 8.150 nan 0.000 0.506 4 M N 1.873 121.564 119.600 0.152 0.000 2.200 4 M HA 0.150 4.633 4.480 0.004 0.000 0.355 4 M C 0.106 176.456 176.300 0.084 0.000 1.283 4 M CA 0.158 55.557 55.300 0.166 0.000 1.124 4 M CB 0.217 32.999 32.600 0.304 0.000 1.625 4 M HN 0.786 nan 8.290 nan 0.000 0.463 5 E N 4.646 124.873 120.200 0.045 0.000 2.373 5 E HA 0.250 4.602 4.350 0.004 0.000 0.267 5 E C -1.012 175.566 176.600 -0.036 0.000 1.032 5 E CA 0.106 56.497 56.400 -0.016 0.000 0.889 5 E CB 0.933 30.629 29.700 -0.007 0.000 0.984 5 E HN 0.601 nan 8.360 nan 0.000 0.425 6 I N 2.640 123.126 120.570 -0.139 0.000 2.406 6 I HA 0.214 4.386 4.170 0.004 0.000 0.290 6 I C -0.025 175.999 176.117 -0.155 0.000 0.999 6 I CA -0.446 60.715 61.300 -0.233 0.000 1.124 6 I CB 1.406 39.095 38.000 -0.518 0.000 1.289 6 I HN 0.394 nan 8.210 nan 0.000 0.441 7 E N 4.680 124.828 120.200 -0.086 0.000 2.227 7 E HA 0.605 4.957 4.350 0.004 0.000 0.268 7 E C -1.503 175.090 176.600 -0.012 0.000 0.907 7 E CA -0.700 55.669 56.400 -0.051 0.000 0.786 7 E CB 2.973 32.651 29.700 -0.037 0.000 1.191 7 E HN 0.519 nan 8.360 nan 0.000 0.411 8 C N 2.327 121.603 119.300 -0.040 0.000 2.891 8 C HA 0.539 5.001 4.460 0.004 0.000 0.342 8 C C -1.342 173.559 174.990 -0.148 0.000 1.126 8 C CA -0.504 58.459 59.018 -0.092 0.000 1.322 8 C CB 1.165 28.934 27.740 0.048 0.000 1.763 8 C HN 0.906 nan 8.230 nan 0.000 0.491 9 R N 4.673 125.012 120.500 -0.267 0.000 2.561 9 R HA 0.831 5.173 4.340 0.004 0.000 0.297 9 R C -1.598 174.563 176.300 -0.231 0.000 0.969 9 R CA -0.526 55.458 56.100 -0.193 0.000 0.879 9 R CB 1.136 31.338 30.300 -0.163 0.000 1.178 9 R HN 0.788 nan 8.270 nan 0.000 0.445 10 I N 3.339 123.858 120.570 -0.085 0.000 2.436 10 I HA 0.346 4.518 4.170 0.004 0.000 0.289 10 I C -0.409 175.684 176.117 -0.040 0.000 1.010 10 I CA -0.647 60.650 61.300 -0.005 0.000 1.098 10 I CB 2.336 40.432 38.000 0.160 0.000 1.266 10 I HN 0.691 nan 8.210 nan 0.000 0.434 11 T N 1.725 116.194 114.554 -0.143 0.000 2.893 11 T HA 0.930 5.282 4.350 0.004 0.000 0.293 11 T C -0.358 174.056 174.700 -0.477 0.000 1.027 11 T CA -0.740 61.182 62.100 -0.296 0.000 0.988 11 T CB 2.229 70.973 68.868 -0.206 0.000 1.043 11 T HN 0.949 nan 8.240 nan 0.000 0.461 12 G N 1.100 109.364 108.800 -0.894 0.000 2.427 12 G HA2 0.655 4.617 3.960 0.004 0.000 0.306 12 G HA3 0.655 4.617 3.960 0.004 0.000 0.306 12 G C -1.020 173.391 174.900 -0.815 0.000 1.280 12 G CA -0.251 44.365 45.100 -0.806 0.000 0.837 12 G HN 1.392 nan 8.290 nan 0.000 0.482 13 T N -2.199 112.190 114.554 -0.275 0.000 2.909 13 T HA 0.701 5.053 4.350 0.004 0.000 0.299 13 T C -1.287 173.557 174.700 0.241 0.000 1.073 13 T CA -0.598 61.526 62.100 0.040 0.000 0.999 13 T CB 2.078 70.960 68.868 0.023 0.000 1.098 13 T HN 1.163 nan 8.240 nan 0.000 0.477 14 L N 2.775 124.165 121.223 0.279 0.000 2.372 14 L HA 0.578 4.920 4.340 0.004 0.000 0.274 14 L C -0.436 176.521 176.870 0.145 0.000 0.988 14 L CA -0.120 54.763 54.840 0.071 0.000 0.833 14 L CB 0.945 42.752 42.059 -0.419 0.000 1.236 14 L HN 0.819 nan 8.230 nan 0.000 0.410 15 N N 4.101 122.906 118.700 0.175 0.000 2.721 15 N HA -0.215 4.527 4.740 0.004 0.000 0.249 15 N C 0.946 176.530 175.510 0.124 0.000 1.072 15 N CA 1.519 54.676 53.050 0.178 0.000 0.710 15 N CB -1.128 37.502 38.487 0.238 0.000 0.993 15 N HN 1.173 nan 8.380 nan 0.000 0.547 16 G N -3.295 105.571 108.800 0.109 0.000 2.205 16 G HA2 -0.328 3.634 3.960 0.004 0.000 0.261 16 G HA3 -0.328 3.634 3.960 0.004 0.000 0.261 16 G C 0.062 175.015 174.900 0.088 0.000 0.980 16 G CA 0.261 45.408 45.100 0.078 0.000 0.632 16 G HN 0.554 nan 8.290 nan 0.000 0.533 17 V N 2.597 122.593 119.914 0.137 0.000 2.455 17 V HA 0.388 4.510 4.120 0.004 0.000 0.273 17 V C 0.495 176.721 176.094 0.220 0.000 1.045 17 V CA -0.849 61.550 62.300 0.165 0.000 0.976 17 V CB 1.415 33.359 31.823 0.201 0.000 0.993 17 V HN 0.321 nan 8.190 nan 0.000 0.475 18 E N 5.146 125.429 120.200 0.137 0.000 2.373 18 E HA 0.404 4.756 4.350 0.004 0.000 0.267 18 E C -0.498 176.227 176.600 0.208 0.000 1.032 18 E CA 0.063 56.511 56.400 0.080 0.000 0.889 18 E CB 1.033 30.738 29.700 0.008 0.000 0.984 18 E HN 0.579 nan 8.360 nan 0.000 0.425 19 F N -1.322 118.676 119.950 0.080 0.000 2.626 19 F HA 0.693 5.221 4.527 0.003 0.000 0.311 19 F C -0.714 175.111 175.800 0.042 0.000 1.088 19 F CA -1.151 56.895 58.000 0.076 0.000 0.949 19 F CB 1.901 40.994 39.000 0.154 0.000 1.322 19 F HN 0.331 nan 8.300 nan 0.000 0.461 20 E N 2.099 122.418 120.200 0.199 0.000 2.347 20 E HA 0.611 4.963 4.350 0.004 0.000 0.285 20 E C -2.421 174.251 176.600 0.120 0.000 0.925 20 E CA -0.666 55.777 56.400 0.072 0.000 0.779 20 E CB 2.260 31.951 29.700 -0.014 0.000 1.233 20 E HN 0.780 nan 8.360 nan 0.000 0.414 21 L N 3.250 124.536 121.223 0.104 0.000 2.370 21 L HA 0.711 5.053 4.340 0.004 0.000 0.266 21 L C -0.915 175.964 176.870 0.015 0.000 1.002 21 L CA -0.943 53.934 54.840 0.061 0.000 0.818 21 L CB 2.087 44.193 42.059 0.079 0.000 1.325 21 L HN 0.433 nan 8.230 nan 0.000 0.418 22 V N -1.219 118.694 119.914 -0.003 0.000 2.888 22 V HA 1.106 5.228 4.120 0.004 0.000 0.309 22 V C -0.190 175.893 176.094 -0.018 0.000 1.114 22 V CA 0.040 62.327 62.300 -0.023 0.000 0.940 22 V CB 1.122 32.927 31.823 -0.030 0.000 1.021 22 V HN 0.990 nan 8.190 nan 0.000 0.426 23 G N 0.914 109.700 108.800 -0.024 0.000 2.441 23 G HA2 0.872 4.834 3.960 0.004 0.000 0.225 23 G HA3 0.872 4.834 3.960 0.004 0.000 0.225 23 G C -0.234 174.647 174.900 -0.031 0.000 1.200 23 G CA 0.301 45.388 45.100 -0.021 0.000 0.947 23 G HN 2.213 nan 8.290 nan 0.000 0.484 24 G N -2.594 106.185 108.800 -0.036 0.000 2.323 24 G HA2 0.799 4.761 3.960 0.004 0.000 0.291 24 G HA3 0.799 4.761 3.960 0.004 0.000 0.291 24 G C -0.076 174.769 174.900 -0.092 0.000 1.278 24 G CA 1.190 46.246 45.100 -0.073 0.000 0.860 24 G HN 2.345 nan 8.290 nan 0.000 0.504 25 G N -1.057 107.660 108.800 -0.139 0.000 2.485 25 G HA2 0.728 4.690 3.960 0.004 0.000 0.182 25 G HA3 0.728 4.690 3.960 0.004 0.000 0.182 25 G C -1.130 173.654 174.900 -0.193 0.000 1.172 25 G CA 0.867 45.876 45.100 -0.152 0.000 0.996 25 G HN 1.553 nan 8.290 nan 0.000 0.496 26 E N -1.568 118.480 120.200 -0.254 0.000 2.437 26 E HA 0.630 4.983 4.350 0.004 0.000 0.280 26 E C -0.656 175.675 176.600 -0.449 0.000 1.044 26 E CA -0.831 55.403 56.400 -0.276 0.000 0.826 26 E CB 1.748 31.361 29.700 -0.144 0.000 1.358 26 E HN 1.530 nan 8.360 nan 0.000 0.459 27 G N -0.109 108.408 108.800 -0.472 0.000 2.720 27 G HA2 0.546 4.509 3.960 0.004 0.000 0.295 27 G HA3 0.546 4.509 3.960 0.004 0.000 0.295 27 G C -1.436 173.459 174.900 -0.008 0.000 1.437 27 G CA -0.672 44.052 45.100 -0.627 0.000 0.886 27 G HN 0.349 nan 8.290 nan 0.000 0.509 28 T N 3.144 117.774 114.554 0.128 0.000 2.934 28 T HA 0.402 4.754 4.350 0.004 0.000 0.328 28 T C -1.899 172.990 174.700 0.315 0.000 1.068 28 T CA -1.118 61.119 62.100 0.228 0.000 1.018 28 T CB 2.313 71.259 68.868 0.130 0.000 1.009 28 T HN 0.193 nan 8.240 nan 0.000 0.471 29 P HA -0.089 nan 4.420 nan 0.000 0.216 29 P C 1.174 178.607 177.300 0.221 0.000 1.150 29 P CA 0.983 64.252 63.100 0.282 0.000 0.837 29 P CB 0.266 32.052 31.700 0.144 0.000 0.786 30 E N -0.717 119.593 120.200 0.183 0.000 2.265 30 E HA -0.160 4.192 4.350 0.004 0.000 0.196 30 E C 1.652 178.367 176.600 0.191 0.000 0.996 30 E CA 0.990 57.489 56.400 0.165 0.000 0.832 30 E CB -0.626 29.149 29.700 0.126 0.000 0.756 30 E HN 0.320 nan 8.360 nan 0.000 0.491 31 Q N -1.082 118.843 119.800 0.208 0.000 2.247 31 Q HA 0.246 4.588 4.340 0.004 0.000 0.211 31 Q C 0.894 177.082 176.000 0.313 0.000 0.861 31 Q CA 0.609 56.559 55.803 0.246 0.000 0.949 31 Q CB 0.885 29.749 28.738 0.209 0.000 1.115 31 Q HN 0.289 nan 8.270 nan 0.000 0.507 32 G N 2.071 111.020 108.800 0.248 0.000 2.221 32 G HA2 -0.324 3.638 3.960 0.004 0.000 0.265 32 G HA3 -0.324 3.638 3.960 0.004 0.000 0.265 32 G C 0.021 174.968 174.900 0.080 0.000 1.041 32 G CA 0.701 45.885 45.100 0.140 0.000 0.807 32 G HN 0.262 nan 8.290 nan 0.000 0.502 33 R N -0.625 119.918 120.500 0.071 0.000 2.621 33 R HA 0.794 5.136 4.340 0.004 0.000 0.292 33 R C 0.005 176.176 176.300 -0.215 0.000 0.969 33 R CA -0.839 55.153 56.100 -0.179 0.000 0.887 33 R CB 0.875 31.098 30.300 -0.127 0.000 1.180 33 R HN 0.589 nan 8.270 nan 0.000 0.450 34 M N 0.264 119.659 119.600 -0.342 0.000 2.622 34 M HA 0.518 5.001 4.480 0.004 0.000 0.276 34 M C -1.193 174.916 176.300 -0.318 0.000 1.265 34 M CA -0.633 54.409 55.300 -0.430 0.000 0.850 34 M CB 2.079 34.274 32.600 -0.676 0.000 1.720 34 M HN 0.508 nan 8.290 nan 0.000 0.465 35 T N -1.342 113.035 114.554 -0.295 0.000 2.907 35 T HA 0.727 5.080 4.350 0.004 0.000 0.292 35 T C -1.186 173.420 174.700 -0.157 0.000 1.043 35 T CA -0.623 61.371 62.100 -0.178 0.000 1.003 35 T CB 1.642 70.427 68.868 -0.138 0.000 1.084 35 T HN 0.966 nan 8.240 nan 0.000 0.483 36 N N 0.672 119.334 118.700 -0.063 0.000 2.406 36 N HA 0.334 5.076 4.740 0.004 0.000 0.283 36 N C -1.744 173.776 175.510 0.017 0.000 1.074 36 N CA -0.715 52.319 53.050 -0.027 0.000 0.916 36 N CB 1.547 40.066 38.487 0.054 0.000 1.639 36 N HN 0.543 nan 8.380 nan 0.000 0.485 37 K N 3.396 123.797 120.400 0.003 0.000 2.376 37 K HA 0.541 4.863 4.320 0.004 0.000 0.257 37 K C -1.037 175.569 176.600 0.011 0.000 0.939 37 K CA -0.402 55.894 56.287 0.016 0.000 0.809 37 K CB 2.236 34.737 32.500 0.002 0.000 1.121 37 K HN 0.447 nan 8.250 nan 0.000 0.425 38 M N 1.886 121.495 119.600 0.014 0.000 2.550 38 M HA 0.420 4.902 4.480 0.004 0.000 0.292 38 M C -1.023 175.270 176.300 -0.012 0.000 1.221 38 M CA -0.877 54.426 55.300 0.004 0.000 0.873 38 M CB 2.853 35.466 32.600 0.021 0.000 1.727 38 M HN 0.340 nan 8.290 nan 0.000 0.459 39 K N 0.681 121.073 120.400 -0.013 0.000 2.316 39 K HA 0.517 4.840 4.320 0.004 0.000 0.251 39 K C -0.702 175.890 176.600 -0.014 0.000 0.934 39 K CA -0.435 55.840 56.287 -0.020 0.000 0.802 39 K CB 2.195 34.684 32.500 -0.017 0.000 1.171 39 K HN 0.688 nan 8.250 nan 0.000 0.426 40 S N 1.093 116.779 115.700 -0.022 0.000 2.560 40 S HA -0.009 4.464 4.470 0.004 0.000 0.284 40 S C 0.935 175.534 174.600 -0.001 0.000 1.327 40 S CA 0.217 58.414 58.200 -0.005 0.000 1.055 40 S CB 0.422 63.604 63.200 -0.030 0.000 0.868 40 S HN 0.719 nan 8.310 nan 0.000 0.506 41 T N 1.330 115.892 114.554 0.013 0.000 3.069 41 T HA 0.358 4.710 4.350 0.004 0.000 0.252 41 T C 0.511 175.216 174.700 0.007 0.000 1.053 41 T CA -0.156 61.947 62.100 0.004 0.000 0.964 41 T CB -0.102 68.765 68.868 -0.001 0.000 1.005 41 T HN 0.638 nan 8.240 nan 0.000 0.532 42 K N 1.212 121.622 120.400 0.018 0.000 2.792 42 K HA 0.511 4.833 4.320 0.004 0.000 0.207 42 K C 0.813 177.420 176.600 0.011 0.000 1.103 42 K CA -0.248 56.052 56.287 0.021 0.000 1.048 42 K CB 0.940 33.468 32.500 0.046 0.000 0.777 42 K HN 0.459 nan 8.250 nan 0.000 0.468 43 G N 1.592 110.389 108.800 -0.005 0.000 2.681 43 G HA2 -0.231 3.731 3.960 0.004 0.000 0.220 43 G HA3 -0.231 3.731 3.960 0.004 0.000 0.220 43 G C -0.256 174.620 174.900 -0.039 0.000 1.353 43 G CA -0.613 44.476 45.100 -0.018 0.000 0.872 43 G HN 0.365 nan 8.290 nan 0.000 0.557 44 A N -0.549 122.240 122.820 -0.052 0.000 2.520 44 A HA 0.533 4.856 4.320 0.004 0.000 0.235 44 A C 1.051 178.557 177.584 -0.129 0.000 1.065 44 A CA 0.458 52.441 52.037 -0.089 0.000 0.764 44 A CB -0.042 18.913 19.000 -0.075 0.000 1.002 44 A HN 1.277 nan 8.150 nan 0.000 0.502 45 L N 1.363 122.441 121.223 -0.241 0.000 2.452 45 L HA 0.180 4.522 4.340 0.004 0.000 0.267 45 L C 1.704 178.368 176.870 -0.343 0.000 1.188 45 L CA 0.281 54.859 54.840 -0.435 0.000 0.821 45 L CB 0.870 42.428 42.059 -0.836 0.000 1.102 45 L HN 0.972 nan 8.230 nan 0.000 0.470 46 T N -1.887 112.518 114.554 -0.249 0.000 3.144 46 T HA 0.223 4.575 4.350 0.004 0.000 0.249 46 T C -0.110 174.724 174.700 0.223 0.000 1.089 46 T CA -0.199 61.926 62.100 0.043 0.000 0.989 46 T CB -0.455 68.526 68.868 0.188 0.000 0.992 46 T HN 0.396 nan 8.240 nan 0.000 0.540 47 F N -1.467 118.463 119.950 -0.034 0.000 2.685 47 F HA 0.764 5.293 4.527 0.004 0.000 0.315 47 F C -0.251 175.421 175.800 -0.214 0.000 1.126 47 F CA -1.916 55.990 58.000 -0.158 0.000 0.950 47 F CB 1.140 39.912 39.000 -0.379 0.000 1.360 47 F HN -0.172 nan 8.300 nan 0.000 0.469 48 S N 2.504 118.156 115.700 -0.080 0.000 2.546 48 S HA 0.197 4.669 4.470 0.004 0.000 0.290 48 S C -1.301 173.245 174.600 -0.089 0.000 1.290 48 S CA -0.909 57.247 58.200 -0.073 0.000 1.069 48 S CB 0.479 63.645 63.200 -0.057 0.000 0.846 48 S HN 0.569 nan 8.310 nan 0.000 0.495 49 P HA -0.078 nan 4.420 nan 0.000 0.226 49 P C 0.612 177.783 177.300 -0.215 0.000 1.153 49 P CA 1.066 63.965 63.100 -0.335 0.000 0.777 49 P CB -0.119 31.297 31.700 -0.473 0.000 0.794 50 Y N -0.248 120.093 120.300 0.070 0.000 2.315 50 Y HA -0.131 4.421 4.550 0.003 0.000 0.288 50 Y C 2.391 178.442 175.900 0.251 0.000 1.154 50 Y CA 0.532 58.773 58.100 0.235 0.000 1.229 50 Y CB -1.206 37.336 38.460 0.137 0.000 0.980 50 Y HN -0.120 nan 8.280 nan 0.000 0.540 51 L N -0.296 121.043 121.223 0.194 0.000 2.187 51 L HA -0.187 4.156 4.340 0.004 0.000 0.213 51 L C 1.565 178.685 176.870 0.417 0.000 1.100 51 L CA 1.697 56.678 54.840 0.235 0.000 0.765 51 L CB -0.413 41.639 42.059 -0.012 0.000 0.904 51 L HN 0.260 nan 8.230 nan 0.000 0.437 52 L N -2.256 119.145 121.223 0.295 0.000 2.607 52 L HA 0.077 4.419 4.340 0.004 0.000 0.228 52 L C 2.135 179.212 176.870 0.346 0.000 1.123 52 L CA 0.023 55.029 54.840 0.276 0.000 0.890 52 L CB -0.225 41.898 42.059 0.106 0.000 1.103 52 L HN 0.077 nan 8.230 nan 0.000 0.468 53 S N -0.007 115.951 115.700 0.430 0.000 2.359 53 S HA -0.242 4.231 4.470 0.004 0.000 0.224 53 S C 1.700 176.577 174.600 0.461 0.000 1.035 53 S CA 1.980 60.441 58.200 0.435 0.000 1.018 53 S CB -0.432 63.058 63.200 0.483 0.000 0.876 53 S HN 0.725 nan 8.310 nan 0.000 0.448 54 H N -0.514 118.740 119.070 0.307 0.000 2.547 54 H HA 0.335 4.893 4.556 0.003 0.000 0.266 54 H C 1.346 176.867 175.328 0.323 0.000 0.988 54 H CA 0.269 56.485 56.048 0.279 0.000 1.147 54 H CB -0.048 29.878 29.762 0.274 0.000 1.365 54 H HN 0.178 nan 8.280 nan 0.000 0.589 55 V N 0.658 120.694 119.914 0.203 0.000 2.685 55 V HA -0.035 4.087 4.120 0.004 0.000 0.244 55 V C 1.500 177.858 176.094 0.440 0.000 1.054 55 V CA 0.678 63.118 62.300 0.233 0.000 1.076 55 V CB -0.134 31.770 31.823 0.135 0.000 0.725 55 V HN 0.343 nan 8.190 nan 0.000 0.467 61 Y N -0.321 119.987 120.300 0.014 0.000 2.639 61 Y HA -0.117 4.435 4.550 0.003 0.000 0.297 61 Y C 2.055 177.902 175.900 -0.090 0.000 1.151 61 Y CA 0.900 58.847 58.100 -0.254 0.000 1.335 61 Y CB -1.015 36.797 38.460 -1.081 0.000 0.994 61 Y HN 0.545 nan 8.280 nan 0.000 0.548 62 H N -1.956 117.176 119.070 0.103 0.000 2.457 62 H HA -0.130 4.428 4.556 0.005 0.000 0.297 62 H C 0.645 175.831 175.328 -0.237 0.000 1.092 62 H CA 1.220 57.193 56.048 -0.125 0.000 1.309 62 H CB -0.644 28.845 29.762 -0.456 0.000 1.382 62 H HN 0.160 nan 8.280 nan 0.000 0.535 63 F N 0.860 121.010 119.950 0.333 0.000 2.974 63 F HA 0.390 4.919 4.527 0.004 0.000 0.292 63 F C 1.153 177.047 175.800 0.157 0.000 1.209 63 F CA -0.288 57.836 58.000 0.207 0.000 1.366 63 F CB 0.309 39.398 39.000 0.149 0.000 1.033 63 F HN 0.049 nan 8.300 nan 0.000 0.516 64 G N -0.179 108.795 108.800 0.291 0.000 2.482 64 G HA2 0.495 4.457 3.960 0.004 0.000 0.317 64 G HA3 0.495 4.457 3.960 0.004 0.000 0.317 64 G C -0.456 174.637 174.900 0.322 0.000 1.241 64 G CA -0.734 44.512 45.100 0.244 0.000 0.967 64 G HN 0.104 nan 8.290 nan 0.000 0.482 65 T N -1.166 113.553 114.554 0.276 0.000 2.904 65 T HA 0.584 4.936 4.350 0.004 0.000 0.290 65 T C -0.769 174.129 174.700 0.331 0.000 1.018 65 T CA -0.214 62.087 62.100 0.335 0.000 1.075 65 T CB 1.160 70.248 68.868 0.367 0.000 0.986 65 T HN 0.317 nan 8.240 nan 0.000 0.523 66 Y N 1.081 121.458 120.300 0.129 0.000 2.536 66 Y HA 0.543 5.094 4.550 0.003 0.000 0.347 66 Y C -2.150 173.820 175.900 0.116 0.000 1.000 66 Y CA -2.447 55.711 58.100 0.097 0.000 1.051 66 Y CB 1.680 40.175 38.460 0.059 0.000 1.259 66 Y HN 0.577 nan 8.280 nan 0.000 0.468 67 P HA 0.128 nan 4.420 nan 0.000 0.272 67 P C -0.623 176.843 177.300 0.277 0.000 1.230 67 P CA -0.359 62.852 63.100 0.185 0.000 0.788 67 P CB 0.560 32.327 31.700 0.110 0.000 0.949 68 S N 0.783 116.599 115.700 0.194 0.000 2.702 68 S HA 0.228 4.700 4.470 0.004 0.000 0.314 68 S C 1.584 176.280 174.600 0.160 0.000 1.244 68 S CA 1.300 59.589 58.200 0.148 0.000 1.058 68 S CB -0.886 62.373 63.200 0.099 0.000 0.783 68 S HN 0.946 nan 8.310 nan 0.000 0.503 69 G N 2.245 111.076 108.800 0.051 0.000 2.241 69 G HA2 -0.252 3.711 3.960 0.004 0.000 0.244 69 G HA3 -0.252 3.711 3.960 0.004 0.000 0.244 69 G C -0.218 174.522 174.900 -0.266 0.000 0.998 69 G CA -0.052 44.980 45.100 -0.113 0.000 0.621 69 G HN 0.636 nan 8.290 nan 0.000 0.519 70 Y N 0.966 121.273 120.300 0.011 0.000 2.457 70 Y HA 0.706 5.258 4.550 0.003 0.000 0.333 70 Y C 0.327 176.152 175.900 -0.125 0.000 1.119 70 Y CA -0.962 57.127 58.100 -0.018 0.000 1.143 70 Y CB 1.349 39.868 38.460 0.098 0.000 1.230 70 Y HN -0.015 nan 8.280 nan 0.000 0.469 71 E N 1.373 121.425 120.200 -0.247 0.000 2.199 71 E HA 0.112 4.464 4.350 0.004 0.000 0.269 71 E C -0.966 175.204 176.600 -0.717 0.000 0.899 71 E CA -0.959 55.128 56.400 -0.521 0.000 0.772 71 E CB 1.694 30.766 29.700 -1.047 0.000 1.155 71 E HN 0.505 nan 8.360 nan 0.000 0.408 72 N N 4.476 122.725 118.700 -0.751 0.000 2.434 72 N HA -0.014 4.728 4.740 0.004 0.000 0.268 72 N C -1.635 173.471 175.510 -0.673 0.000 1.256 72 N CA -0.992 51.402 53.050 -1.093 0.000 0.914 72 N CB 0.795 39.020 38.487 -0.436 0.000 1.088 72 N HN 0.139 nan 8.380 nan 0.000 0.478 73 P HA -0.048 nan 4.420 nan 0.000 0.229 73 P C 0.903 177.961 177.300 -0.404 0.000 1.160 73 P CA 0.899 63.643 63.100 -0.595 0.000 0.777 73 P CB 0.038 31.245 31.700 -0.821 0.000 0.814 74 F N -0.443 119.389 119.950 -0.196 0.000 2.187 74 F HA -0.004 4.524 4.527 0.003 0.000 0.295 74 F C 2.398 178.097 175.800 -0.169 0.000 1.091 74 F CA 0.554 58.332 58.000 -0.370 0.000 1.308 74 F CB -1.629 37.003 39.000 -0.614 0.000 1.030 74 F HN -0.198 nan 8.300 nan 0.000 0.487 75 L N -0.244 120.991 121.223 0.020 0.000 2.046 75 L HA -0.221 4.121 4.340 0.004 0.000 0.208 75 L C 2.624 179.495 176.870 0.002 0.000 1.077 75 L CA 1.854 56.707 54.840 0.020 0.000 0.747 75 L CB -1.071 40.975 42.059 -0.021 0.000 0.896 75 L HN 0.272 nan 8.230 nan 0.000 0.432 76 H N -0.776 118.228 119.070 -0.110 0.000 2.387 76 H HA -0.151 4.407 4.556 0.004 0.000 0.299 76 H C 1.804 177.125 175.328 -0.012 0.000 1.099 76 H CA 1.294 57.299 56.048 -0.072 0.000 1.315 76 H CB 0.368 30.080 29.762 -0.082 0.000 1.380 76 H HN 0.446 nan 8.280 nan 0.000 0.513 77 A N 0.879 123.695 122.820 -0.007 0.000 2.168 77 A HA -0.009 4.313 4.320 0.004 0.000 0.215 77 A C 2.551 180.095 177.584 -0.068 0.000 1.152 77 A CA 0.409 52.466 52.037 0.033 0.000 0.716 77 A CB -0.551 18.644 19.000 0.325 0.000 0.794 77 A HN 0.443 nan 8.150 nan 0.000 0.465 78 I N 0.036 120.490 120.570 -0.194 0.000 2.163 78 I HA -0.323 3.849 4.170 0.004 0.000 0.243 78 I C 1.783 177.720 176.117 -0.300 0.000 1.085 78 I CA 1.818 62.819 61.300 -0.499 0.000 1.347 78 I CB -0.446 37.193 38.000 -0.601 0.000 1.044 78 I HN 0.439 nan 8.210 nan 0.000 0.408 79 N N 0.639 119.209 118.700 -0.218 0.000 2.461 79 N HA -0.029 4.713 4.740 0.004 0.000 0.188 79 N C 0.108 175.549 175.510 -0.115 0.000 1.134 79 N CA 0.170 53.133 53.050 -0.144 0.000 0.878 79 N CB 0.186 38.595 38.487 -0.131 0.000 0.972 79 N HN 0.309 nan 8.380 nan 0.000 0.456 80 N N -0.415 118.209 118.700 -0.126 0.000 2.433 80 N HA 0.202 4.944 4.740 0.004 0.000 0.270 80 N C 0.548 176.061 175.510 0.005 0.000 1.354 80 N CA 0.102 53.104 53.050 -0.080 0.000 0.889 80 N CB 1.175 39.567 38.487 -0.159 0.000 1.285 80 N HN 0.169 nan 8.380 nan 0.000 0.503 81 G N -0.412 108.412 108.800 0.039 0.000 2.194 81 G HA2 -0.067 3.895 3.960 0.004 0.000 0.236 81 G HA3 -0.067 3.895 3.960 0.004 0.000 0.236 81 G C 0.591 175.579 174.900 0.146 0.000 0.987 81 G CA 0.253 45.407 45.100 0.091 0.000 0.635 81 G HN 0.911 nan 8.290 nan 0.000 0.520 82 G N -1.021 107.880 108.800 0.168 0.000 2.693 82 G HA2 0.387 4.350 3.960 0.004 0.000 0.226 82 G HA3 0.387 4.350 3.960 0.004 0.000 0.226 82 G C -0.190 174.848 174.900 0.230 0.000 1.354 82 G CA 0.514 45.771 45.100 0.261 0.000 0.873 82 G HN 2.271 nan 8.290 nan 0.000 0.562 83 Y N -2.525 117.784 120.300 0.015 0.000 2.655 83 Y HA 0.837 5.389 4.550 0.004 0.000 0.336 83 Y C 0.161 176.079 175.900 0.028 0.000 1.154 83 Y CA -0.371 57.599 58.100 -0.217 0.000 1.055 83 Y CB 1.169 39.114 38.460 -0.859 0.000 1.295 83 Y HN 1.422 nan 8.280 nan 0.000 0.465 84 T N -0.383 114.193 114.554 0.036 0.000 2.932 84 T HA 0.488 4.841 4.350 0.004 0.000 0.289 84 T C -1.363 173.459 174.700 0.203 0.000 1.039 84 T CA -0.880 61.255 62.100 0.058 0.000 1.024 84 T CB 1.951 70.880 68.868 0.101 0.000 1.090 84 T HN 0.924 nan 8.240 nan 0.000 0.496 85 N N -0.040 118.761 118.700 0.168 0.000 2.238 85 N HA 0.522 5.264 4.740 0.004 0.000 0.302 85 N C -1.547 174.079 175.510 0.195 0.000 1.072 85 N CA -0.620 52.528 53.050 0.164 0.000 0.792 85 N CB 1.924 40.359 38.487 -0.086 0.000 1.425 85 N HN 0.697 nan 8.380 nan 0.000 0.478 86 T N 2.578 117.215 114.554 0.139 0.000 2.879 86 T HA 0.437 4.789 4.350 0.004 0.000 0.290 86 T C -0.773 173.892 174.700 -0.058 0.000 0.993 86 T CA -0.572 61.542 62.100 0.023 0.000 0.975 86 T CB 1.147 70.044 68.868 0.048 0.000 0.981 86 T HN 0.405 nan 8.240 nan 0.000 0.439 87 R N 2.295 122.717 120.500 -0.130 0.000 2.599 87 R HA 0.664 5.006 4.340 0.004 0.000 0.295 87 R C -1.150 175.011 176.300 -0.233 0.000 0.963 87 R CA -0.955 55.065 56.100 -0.132 0.000 0.883 87 R CB 1.920 32.239 30.300 0.031 0.000 1.171 87 R HN 0.435 nan 8.270 nan 0.000 0.450 88 I N 1.834 122.298 120.570 -0.176 0.000 2.389 88 I HA 0.234 4.406 4.170 0.004 0.000 0.288 88 I C -0.250 175.818 176.117 -0.081 0.000 0.999 88 I CA -0.263 60.991 61.300 -0.076 0.000 1.129 88 I CB 1.770 39.764 38.000 -0.011 0.000 1.288 88 I HN 0.383 nan 8.210 nan 0.000 0.444 89 E N 6.312 126.508 120.200 -0.007 0.000 2.191 89 E HA 0.483 4.835 4.350 0.004 0.000 0.263 89 E C -1.092 175.466 176.600 -0.070 0.000 0.881 89 E CA -0.991 55.364 56.400 -0.075 0.000 0.757 89 E CB 1.923 31.674 29.700 0.085 0.000 1.147 89 E HN 0.403 nan 8.360 nan 0.000 0.414 90 K N 2.880 123.152 120.400 -0.214 0.000 2.339 90 K HA 0.325 4.647 4.320 0.004 0.000 0.264 90 K C -1.047 175.380 176.600 -0.289 0.000 0.986 90 K CA -0.591 55.610 56.287 -0.143 0.000 0.866 90 K CB 1.067 33.503 32.500 -0.106 0.000 1.103 90 K HN 0.382 nan 8.250 nan 0.000 0.441 91 Y N 1.429 121.667 120.300 -0.103 0.000 2.307 91 Y HA -0.022 4.532 4.550 0.005 0.000 0.324 91 Y C 1.802 177.645 175.900 -0.094 0.000 1.238 91 Y CA -0.325 57.697 58.100 -0.129 0.000 1.280 91 Y CB 0.999 39.439 38.460 -0.033 0.000 1.248 91 Y HN 0.670 nan 8.280 nan 0.000 0.508 92 E N -0.387 119.829 120.200 0.027 0.000 2.265 92 E HA -0.221 4.132 4.350 0.004 0.000 0.196 92 E C 0.314 177.007 176.600 0.154 0.000 0.996 92 E CA 1.630 58.075 56.400 0.076 0.000 0.832 92 E CB -0.193 29.560 29.700 0.087 0.000 0.756 92 E HN 0.762 nan 8.360 nan 0.000 0.491 93 D N -0.510 120.049 120.400 0.265 0.000 2.328 93 D HA 0.121 4.763 4.640 0.004 0.000 0.221 93 D C 1.298 177.654 176.300 0.093 0.000 1.072 93 D CA 0.464 54.590 54.000 0.210 0.000 0.850 93 D CB 0.588 41.564 40.800 0.294 0.000 0.922 93 D HN 0.351 nan 8.370 nan 0.000 0.516 94 G N -0.808 108.012 108.800 0.034 0.000 2.195 94 G HA2 -0.145 3.817 3.960 0.004 0.000 0.224 94 G HA3 -0.145 3.817 3.960 0.004 0.000 0.224 94 G C 0.684 175.458 174.900 -0.209 0.000 0.990 94 G CA -0.159 44.910 45.100 -0.051 0.000 0.639 94 G HN 0.751 nan 8.290 nan 0.000 0.514 95 G N -0.561 107.964 108.800 -0.457 0.000 2.491 95 G HA2 0.550 4.512 3.960 0.004 0.000 0.238 95 G HA3 0.550 4.512 3.960 0.004 0.000 0.238 95 G C -0.182 174.352 174.900 -0.610 0.000 1.277 95 G CA 0.553 44.845 45.100 -1.347 0.000 0.851 95 G HN 1.067 nan 8.290 nan 0.000 0.573 96 V N 2.597 122.253 119.914 -0.429 0.000 2.588 96 V HA 0.423 4.545 4.120 0.004 0.000 0.304 96 V C -0.579 175.641 176.094 0.210 0.000 1.042 96 V CA -0.764 61.541 62.300 0.007 0.000 0.877 96 V CB 1.626 33.455 31.823 0.009 0.000 0.996 96 V HN 0.619 nan 8.190 nan 0.000 0.425 97 L N 4.644 126.078 121.223 0.353 0.000 2.325 97 L HA 0.561 4.903 4.340 0.004 0.000 0.281 97 L C -0.510 176.503 176.870 0.238 0.000 1.004 97 L CA -0.100 54.951 54.840 0.352 0.000 0.823 97 L CB 1.294 43.648 42.059 0.493 0.000 1.236 97 L HN 0.723 nan 8.230 nan 0.000 0.415 98 H N 5.094 124.220 119.070 0.094 0.000 2.511 98 H HA 0.640 5.198 4.556 0.003 0.000 0.328 98 H C -1.663 173.652 175.328 -0.021 0.000 1.044 98 H CA -0.474 55.593 56.048 0.032 0.000 1.212 98 H CB 1.555 31.327 29.762 0.017 0.000 1.428 98 H HN 0.414 nan 8.280 nan 0.000 0.483 99 V N 4.557 124.252 119.914 -0.364 0.000 2.588 99 V HA 0.253 4.375 4.120 0.004 0.000 0.304 99 V C -0.131 175.662 176.094 -0.501 0.000 1.042 99 V CA -0.878 61.186 62.300 -0.394 0.000 0.877 99 V CB 1.630 33.184 31.823 -0.448 0.000 0.996 99 V HN 0.846 nan 8.190 nan 0.000 0.425 100 S N 3.921 119.334 115.700 -0.479 0.000 2.478 100 S HA 0.826 5.298 4.470 0.004 0.000 0.312 100 S C -1.154 173.115 174.600 -0.552 0.000 1.094 100 S CA -0.497 57.502 58.200 -0.334 0.000 1.081 100 S CB 0.936 64.065 63.200 -0.118 0.000 1.007 100 S HN 0.356 nan 8.310 nan 0.000 0.475 101 F N 1.696 121.440 119.950 -0.343 0.000 2.444 101 F HA 0.632 5.161 4.527 0.003 0.000 0.342 101 F C 0.629 176.134 175.800 -0.492 0.000 1.121 101 F CA -0.436 57.215 58.000 -0.581 0.000 0.997 101 F CB 2.178 40.667 39.000 -0.853 0.000 1.130 101 F HN 0.584 nan 8.300 nan 0.000 0.454 102 S N 2.300 117.775 115.700 -0.375 0.000 2.542 102 S HA 0.741 5.214 4.470 0.004 0.000 0.293 102 S C -1.527 172.689 174.600 -0.640 0.000 1.089 102 S CA -0.779 57.200 58.200 -0.367 0.000 0.961 102 S CB 1.413 64.513 63.200 -0.165 0.000 1.062 102 S HN 0.430 nan 8.310 nan 0.000 0.483 103 Y N 0.417 120.642 120.300 -0.124 0.000 2.545 103 Y HA 0.664 5.216 4.550 0.003 0.000 0.348 103 Y C 0.344 176.010 175.900 -0.391 0.000 1.002 103 Y CA -1.091 56.858 58.100 -0.253 0.000 1.039 103 Y CB 1.617 39.883 38.460 -0.323 0.000 1.271 103 Y HN 0.407 nan 8.280 nan 0.000 0.467 104 R N 0.644 120.935 120.500 -0.348 0.000 2.854 104 R HA 0.612 4.954 4.340 0.004 0.000 0.271 104 R C -1.937 174.004 176.300 -0.598 0.000 0.994 104 R CA -1.199 54.677 56.100 -0.374 0.000 0.945 104 R CB 2.224 32.442 30.300 -0.137 0.000 1.194 104 R HN 0.635 nan 8.270 nan 0.000 0.476 105 Y N 0.025 120.375 120.300 0.083 0.000 2.446 105 Y HA 0.392 4.944 4.550 0.003 0.000 0.345 105 Y C 0.111 176.039 175.900 0.046 0.000 0.984 105 Y CA -0.804 57.335 58.100 0.065 0.000 1.058 105 Y CB 2.160 40.656 38.460 0.060 0.000 1.220 105 Y HN 0.404 nan 8.280 nan 0.000 0.455 106 E N 0.679 120.983 120.200 0.173 0.000 2.370 106 E HA 0.750 5.102 4.350 0.004 0.000 0.259 106 E C -1.021 175.642 176.600 0.105 0.000 0.947 106 E CA -1.544 54.923 56.400 0.111 0.000 0.809 106 E CB 1.515 31.255 29.700 0.066 0.000 1.300 106 E HN 0.695 nan 8.360 nan 0.000 0.419 107 A N 0.462 123.325 122.820 0.072 0.000 2.522 107 A HA 0.393 4.716 4.320 0.004 0.000 0.256 107 A C 1.036 178.657 177.584 0.061 0.000 1.086 107 A CA 0.844 52.917 52.037 0.060 0.000 0.763 107 A CB -1.125 17.901 19.000 0.043 0.000 1.024 107 A HN 0.827 nan 8.150 nan 0.000 0.502 108 G N 1.672 110.511 108.800 0.066 0.000 2.225 108 G HA2 -0.262 3.700 3.960 0.004 0.000 0.267 108 G HA3 -0.262 3.700 3.960 0.004 0.000 0.267 108 G C 0.231 175.179 174.900 0.081 0.000 1.024 108 G CA 0.997 46.139 45.100 0.069 0.000 0.784 108 G HN 1.284 nan 8.290 nan 0.000 0.507 109 R N -1.196 119.366 120.500 0.104 0.000 2.535 109 R HA 0.577 4.919 4.340 0.004 0.000 0.274 109 R C -1.535 174.853 176.300 0.148 0.000 1.090 109 R CA -0.597 55.563 56.100 0.100 0.000 0.930 109 R CB 2.015 32.351 30.300 0.061 0.000 1.223 109 R HN 0.493 nan 8.270 nan 0.000 0.441 110 V N 6.193 126.188 119.914 0.135 0.000 2.513 110 V HA 0.601 4.724 4.120 0.004 0.000 0.299 110 V C -1.022 175.137 176.094 0.108 0.000 1.035 110 V CA -0.707 61.674 62.300 0.136 0.000 0.889 110 V CB 1.657 33.578 31.823 0.163 0.000 0.988 110 V HN 0.700 nan 8.190 nan 0.000 0.440 111 I N 6.582 127.190 120.570 0.064 0.000 2.382 111 I HA 0.641 4.814 4.170 0.004 0.000 0.286 111 I C 0.656 176.819 176.117 0.078 0.000 1.002 111 I CA 0.066 61.397 61.300 0.052 0.000 1.135 111 I CB 1.671 39.650 38.000 -0.034 0.000 1.288 111 I HN 0.698 nan 8.210 nan 0.000 0.448 112 G N 2.946 111.807 108.800 0.101 0.000 2.371 112 G HA2 0.538 4.501 3.960 0.004 0.000 0.326 112 G HA3 0.538 4.501 3.960 0.004 0.000 0.326 112 G C -1.420 173.072 174.900 -0.681 0.000 1.127 112 G CA -0.189 44.722 45.100 -0.315 0.000 0.885 112 G HN 0.492 nan 8.290 nan 0.000 0.477 113 D N 1.095 121.137 120.400 -0.597 0.000 2.473 113 D HA 0.419 5.061 4.640 0.004 0.000 0.253 113 D C -0.828 175.357 176.300 -0.191 0.000 1.233 113 D CA -0.393 53.361 54.000 -0.409 0.000 0.908 113 D CB 0.518 41.183 40.800 -0.224 0.000 1.170 113 D HN 0.218 nan 8.370 nan 0.000 0.558 114 F N 2.046 121.835 119.950 -0.270 0.000 2.480 114 F HA 0.502 5.032 4.527 0.005 0.000 0.329 114 F C 0.763 176.372 175.800 -0.318 0.000 1.091 114 F CA -1.152 56.612 58.000 -0.393 0.000 0.972 114 F CB 2.039 40.764 39.000 -0.459 0.000 1.150 114 F HN -0.201 nan 8.300 nan 0.000 0.467 115 K N 2.394 122.700 120.400 -0.157 0.000 2.345 115 K HA 0.679 5.001 4.320 0.004 0.000 0.255 115 K C -1.471 175.038 176.600 -0.152 0.000 0.934 115 K CA -0.811 55.390 56.287 -0.145 0.000 0.801 115 K CB 2.913 35.345 32.500 -0.113 0.000 1.137 115 K HN 0.316 nan 8.250 nan 0.000 0.424 116 V N 3.731 123.582 119.914 -0.105 0.000 2.588 116 V HA 0.454 4.576 4.120 0.004 0.000 0.304 116 V C -0.781 175.325 176.094 0.019 0.000 1.042 116 V CA -0.794 61.499 62.300 -0.011 0.000 0.877 116 V CB 1.744 33.658 31.823 0.152 0.000 0.996 116 V HN 0.809 nan 8.190 nan 0.000 0.425 117 M N 4.088 123.740 119.600 0.086 0.000 2.093 117 M HA 0.750 5.232 4.480 0.004 0.000 0.297 117 M C -0.165 176.226 176.300 0.151 0.000 0.938 117 M CA -0.237 55.118 55.300 0.092 0.000 0.920 117 M CB 1.393 34.029 32.600 0.060 0.000 1.517 117 M HN 0.807 nan 8.290 nan 0.000 0.427 118 G N 2.528 111.426 108.800 0.164 0.000 2.416 118 G HA2 0.745 4.707 3.960 0.004 0.000 0.324 118 G HA3 0.745 4.707 3.960 0.004 0.000 0.324 118 G C -0.967 174.090 174.900 0.262 0.000 1.194 118 G CA -0.421 44.833 45.100 0.257 0.000 0.922 118 G HN 0.701 nan 8.290 nan 0.000 0.467 119 T N -1.628 113.079 114.554 0.255 0.000 2.868 119 T HA 0.605 4.957 4.350 0.004 0.000 0.306 119 T C 0.812 175.535 174.700 0.038 0.000 1.224 119 T CA 0.225 62.420 62.100 0.159 0.000 1.012 119 T CB 1.568 70.483 68.868 0.078 0.000 1.221 119 T HN 2.183 nan 8.240 nan 0.000 0.499 120 G N 0.450 109.287 108.800 0.063 0.000 2.155 120 G HA2 -0.220 3.742 3.960 0.004 0.000 0.257 120 G HA3 -0.220 3.742 3.960 0.004 0.000 0.257 120 G C -0.145 174.711 174.900 -0.073 0.000 0.983 120 G CA -0.140 44.948 45.100 -0.019 0.000 0.676 120 G HN 0.802 nan 8.290 nan 0.000 0.528 121 F N 2.527 122.537 119.950 0.100 0.000 2.506 121 F HA 0.366 4.896 4.527 0.004 0.000 0.371 121 F C -0.647 175.282 175.800 0.214 0.000 1.078 121 F CA -1.614 56.459 58.000 0.121 0.000 1.195 121 F CB 0.656 39.668 39.000 0.021 0.000 1.099 121 F HN -0.041 nan 8.300 nan 0.000 0.548 122 P HA 0.024 nan 4.420 nan 0.000 0.272 122 P C 0.293 177.768 177.300 0.291 0.000 1.230 122 P CA -0.180 63.054 63.100 0.224 0.000 0.788 122 P CB 0.951 32.742 31.700 0.151 0.000 0.949 123 E N 1.191 121.483 120.200 0.152 0.000 2.160 123 E HA -0.177 4.175 4.350 0.004 0.000 0.195 123 E C 1.050 177.738 176.600 0.148 0.000 0.991 123 E CA 1.478 57.920 56.400 0.070 0.000 0.810 123 E CB -0.672 29.018 29.700 -0.017 0.000 0.742 123 E HN 0.612 nan 8.360 nan 0.000 0.466 124 D N -0.048 120.434 120.400 0.138 0.000 2.324 124 D HA -0.029 4.613 4.640 0.004 0.000 0.235 124 D C 0.388 176.765 176.300 0.130 0.000 1.095 124 D CA -0.030 54.040 54.000 0.116 0.000 0.871 124 D CB -0.271 40.572 40.800 0.071 0.000 0.906 124 D HN -0.200 nan 8.370 nan 0.000 0.522 125 S N -0.025 115.808 115.700 0.220 0.000 2.560 125 S HA 0.075 4.547 4.470 0.004 0.000 0.284 125 S C 1.755 176.294 174.600 -0.101 0.000 1.327 125 S CA -0.165 58.078 58.200 0.072 0.000 1.055 125 S CB 1.042 64.296 63.200 0.091 0.000 0.868 125 S HN 0.199 nan 8.310 nan 0.000 0.506 126 V N 5.150 124.873 119.914 -0.318 0.000 2.688 126 V HA -0.147 3.975 4.120 0.004 0.000 0.256 126 V C 1.766 177.598 176.094 -0.437 0.000 1.084 126 V CA 2.074 64.144 62.300 -0.384 0.000 1.103 126 V CB -1.421 30.091 31.823 -0.518 0.000 0.688 126 V HN 0.917 nan 8.190 nan 0.000 0.480 127 I N -3.581 116.627 120.570 -0.604 0.000 2.916 127 I HA 0.020 4.192 4.170 0.004 0.000 0.267 127 I C 1.677 177.438 176.117 -0.594 0.000 1.263 127 I CA 1.411 62.310 61.300 -0.668 0.000 1.471 127 I CB -0.625 36.822 38.000 -0.921 0.000 1.089 127 I HN 0.193 nan 8.210 nan 0.000 0.468 128 F N 2.171 122.049 119.950 -0.119 0.000 2.645 128 F HA 0.276 4.806 4.527 0.004 0.000 0.300 128 F C 1.160 176.920 175.800 -0.067 0.000 1.115 128 F CA -0.277 57.684 58.000 -0.066 0.000 1.355 128 F CB -0.728 38.249 39.000 -0.038 0.000 1.026 128 F HN 0.182 nan 8.300 nan 0.000 0.536 129 T N -4.011 110.548 114.554 0.008 0.000 2.858 129 T HA 0.394 4.746 4.350 0.004 0.000 0.285 129 T C -0.015 174.662 174.700 -0.040 0.000 1.052 129 T CA -0.702 61.390 62.100 -0.013 0.000 1.009 129 T CB 1.877 70.720 68.868 -0.041 0.000 1.241 129 T HN 0.006 nan 8.240 nan 0.000 0.542 130 D N -1.029 119.353 120.400 -0.030 0.000 2.491 130 D HA 0.227 4.869 4.640 0.004 0.000 0.228 130 D C 0.975 177.237 176.300 -0.064 0.000 1.183 130 D CA -0.495 53.489 54.000 -0.027 0.000 0.827 130 D CB 0.156 40.958 40.800 0.003 0.000 0.989 130 D HN 0.574 nan 8.370 nan 0.000 0.494 131 K N 0.112 120.454 120.400 -0.095 0.000 2.155 131 K HA 0.095 4.417 4.320 0.004 0.000 0.203 131 K C 0.679 177.184 176.600 -0.159 0.000 1.052 131 K CA 0.401 56.621 56.287 -0.111 0.000 0.948 131 K CB 0.188 32.623 32.500 -0.107 0.000 0.728 131 K HN 0.267 nan 8.250 nan 0.000 0.448 132 I N 2.600 123.036 120.570 -0.224 0.000 2.587 132 I HA -0.073 4.099 4.170 0.004 0.000 0.284 132 I C 1.422 177.218 176.117 -0.535 0.000 1.134 132 I CA 0.193 61.293 61.300 -0.334 0.000 1.410 132 I CB 0.601 38.347 38.000 -0.424 0.000 1.392 132 I HN 0.186 nan 8.210 nan 0.000 0.545 133 I N 4.290 124.595 120.570 -0.443 0.000 3.939 133 I HA 0.287 4.460 4.170 0.004 0.000 0.313 133 I C 0.572 176.424 176.117 -0.441 0.000 1.274 133 I CA -0.091 60.960 61.300 -0.415 0.000 1.301 133 I CB 0.195 38.094 38.000 -0.168 0.000 1.105 133 I HN 0.627 nan 8.210 nan 0.000 0.427 134 R N 0.277 120.588 120.500 -0.315 0.000 2.709 134 R HA 0.483 4.825 4.340 0.004 0.000 0.270 134 R C -1.489 174.945 176.300 0.223 0.000 1.038 134 R CA -0.643 55.461 56.100 0.006 0.000 0.872 134 R CB 0.747 31.093 30.300 0.077 0.000 1.259 134 R HN -0.076 nan 8.270 nan 0.000 0.473 135 S N 1.469 117.365 115.700 0.326 0.000 2.513 135 S HA 0.304 4.776 4.470 0.004 0.000 0.276 135 S C -0.368 174.248 174.600 0.026 0.000 1.254 135 S CA -0.771 57.498 58.200 0.116 0.000 1.053 135 S CB 0.586 63.842 63.200 0.094 0.000 0.958 135 S HN 0.433 nan 8.310 nan 0.000 0.491 136 N N 1.404 120.075 118.700 -0.048 0.000 2.458 136 N HA 0.499 5.241 4.740 0.004 0.000 0.271 136 N C 0.158 175.629 175.510 -0.065 0.000 1.210 136 N CA -0.465 52.584 53.050 -0.001 0.000 0.978 136 N CB 0.681 39.208 38.487 0.066 0.000 1.206 136 N HN 0.689 nan 8.380 nan 0.000 0.536 137 A N -0.027 122.768 122.820 -0.043 0.000 2.386 137 A HA 0.478 4.801 4.320 0.004 0.000 0.246 137 A C 0.466 177.953 177.584 -0.161 0.000 1.089 137 A CA 0.069 52.010 52.037 -0.160 0.000 0.790 137 A CB -0.136 18.814 19.000 -0.083 0.000 1.042 137 A HN 0.738 nan 8.150 nan 0.000 0.497 138 T N -2.691 111.681 114.554 -0.304 0.000 2.864 138 T HA 0.624 4.976 4.350 0.004 0.000 0.299 138 T C -1.074 173.519 174.700 -0.178 0.000 1.166 138 T CA -0.673 61.295 62.100 -0.220 0.000 1.007 138 T CB 1.322 69.947 68.868 -0.405 0.000 1.219 138 T HN 0.865 nan 8.240 nan 0.000 0.506 139 V N 1.357 121.260 119.914 -0.018 0.000 2.482 139 V HA 0.488 4.611 4.120 0.004 0.000 0.295 139 V C -0.172 175.987 176.094 0.107 0.000 1.026 139 V CA -0.753 61.607 62.300 0.101 0.000 0.856 139 V CB 1.324 33.299 31.823 0.253 0.000 1.001 139 V HN 1.058 nan 8.190 nan 0.000 0.424 140 E N 3.871 124.088 120.200 0.028 0.000 2.249 140 E HA 0.246 4.599 4.350 0.004 0.000 0.280 140 E C -0.697 176.040 176.600 0.228 0.000 1.016 140 E CA -0.593 55.901 56.400 0.157 0.000 0.830 140 E CB 0.763 30.473 29.700 0.017 0.000 1.081 140 E HN 0.783 nan 8.360 nan 0.000 0.395 141 H N 6.169 125.355 119.070 0.193 0.000 2.604 141 H HA 0.287 4.845 4.556 0.004 0.000 0.306 141 H C -1.242 174.113 175.328 0.046 0.000 1.075 141 H CA -0.308 55.795 56.048 0.091 0.000 1.357 141 H CB 0.298 30.162 29.762 0.171 0.000 1.426 141 H HN 0.473 nan 8.280 nan 0.000 0.470 142 L N 7.339 128.447 121.223 -0.192 0.000 2.341 142 L HA 0.316 4.658 4.340 0.004 0.000 0.278 142 L C -0.206 176.619 176.870 -0.076 0.000 1.005 142 L CA -0.757 54.064 54.840 -0.032 0.000 0.818 142 L CB 1.573 43.604 42.059 -0.047 0.000 1.259 142 L HN 0.722 nan 8.230 nan 0.000 0.418 143 H N 2.127 121.175 119.070 -0.037 0.000 3.046 143 H HA 0.529 5.087 4.556 0.004 0.000 0.361 143 H C -3.192 172.140 175.328 0.006 0.000 1.235 143 H CA -2.617 53.395 56.048 -0.060 0.000 1.146 143 H CB 1.983 31.728 29.762 -0.029 0.000 1.859 143 H HN 0.190 nan 8.280 nan 0.000 0.548 144 P HA 0.110 nan 4.420 nan 0.000 0.276 144 P C 0.805 178.001 177.300 -0.173 0.000 1.230 144 P CA -0.355 62.659 63.100 -0.144 0.000 0.776 144 P CB 1.129 32.779 31.700 -0.082 0.000 0.888 145 M N 1.616 121.129 119.600 -0.146 0.000 2.486 145 M HA 0.244 4.726 4.480 0.004 0.000 0.264 145 M C 0.473 176.763 176.300 -0.018 0.000 1.125 145 M CA 1.206 56.459 55.300 -0.079 0.000 1.144 145 M CB 0.209 32.773 32.600 -0.060 0.000 1.353 145 M HN 0.515 nan 8.290 nan 0.000 0.466 146 G N -1.085 107.704 108.800 -0.018 0.000 2.554 146 G HA2 0.148 4.111 3.960 0.004 0.000 0.306 146 G HA3 0.148 4.111 3.960 0.004 0.000 0.306 146 G C -1.128 173.753 174.900 -0.032 0.000 1.320 146 G CA -0.355 44.740 45.100 -0.008 0.000 0.800 146 G HN 0.067 nan 8.290 nan 0.000 0.481 147 D N -0.335 120.046 120.400 -0.032 0.000 2.263 147 D HA -0.047 4.596 4.640 0.004 0.000 0.208 147 D C 1.329 177.574 176.300 -0.092 0.000 0.971 147 D CA 1.207 55.166 54.000 -0.068 0.000 0.867 147 D CB 0.182 40.953 40.800 -0.048 0.000 0.929 147 D HN 0.324 nan 8.370 nan 0.000 0.492 148 N N -0.128 118.554 118.700 -0.030 0.000 2.197 148 N HA 0.097 4.839 4.740 0.004 0.000 0.228 148 N C -0.992 174.585 175.510 0.112 0.000 1.212 148 N CA -0.135 52.907 53.050 -0.014 0.000 0.883 148 N CB 1.293 39.772 38.487 -0.013 0.000 1.107 148 N HN -0.048 nan 8.380 nan 0.000 0.519 149 D N 0.567 121.030 120.400 0.105 0.000 2.964 149 D HA 0.303 4.945 4.640 0.004 0.000 0.234 149 D C -0.826 175.541 176.300 0.111 0.000 1.223 149 D CA -0.332 53.796 54.000 0.214 0.000 0.889 149 D CB 2.466 43.383 40.800 0.195 0.000 1.609 149 D HN -0.086 nan 8.370 nan 0.000 0.523 150 L N 1.523 122.877 121.223 0.218 0.000 2.334 150 L HA 0.387 4.729 4.340 0.004 0.000 0.276 150 L C -0.471 176.486 176.870 0.145 0.000 1.014 150 L CA -0.807 54.103 54.840 0.117 0.000 0.815 150 L CB 1.776 43.958 42.059 0.205 0.000 1.268 150 L HN 0.176 nan 8.230 nan 0.000 0.428 151 D N 1.421 121.828 120.400 0.011 0.000 2.192 151 D HA 0.595 5.237 4.640 0.004 0.000 0.246 151 D C -0.154 176.243 176.300 0.162 0.000 1.042 151 D CA -0.005 54.058 54.000 0.106 0.000 0.847 151 D CB 2.296 43.097 40.800 0.000 0.000 1.186 151 D HN 0.618 nan 8.370 nan 0.000 0.461 152 G N -0.242 108.683 108.800 0.208 0.000 2.519 152 G HA2 0.551 4.514 3.960 0.004 0.000 0.307 152 G HA3 0.551 4.514 3.960 0.004 0.000 0.307 152 G C -1.088 173.922 174.900 0.184 0.000 1.266 152 G CA -0.580 44.659 45.100 0.232 0.000 0.970 152 G HN 0.304 nan 8.290 nan 0.000 0.481 153 S N -0.133 115.705 115.700 0.231 0.000 2.543 153 S HA 0.838 5.310 4.470 0.004 0.000 0.271 153 S C -1.328 173.411 174.600 0.233 0.000 1.148 153 S CA -0.781 57.479 58.200 0.100 0.000 0.914 153 S CB 0.736 63.972 63.200 0.060 0.000 1.096 153 S HN 1.353 nan 8.310 nan 0.000 0.471 154 F N -0.276 119.690 119.950 0.026 0.000 2.693 154 F HA 0.672 5.201 4.527 0.003 0.000 0.309 154 F C -0.655 175.126 175.800 -0.032 0.000 1.129 154 F CA -0.900 57.109 58.000 0.015 0.000 0.948 154 F CB 0.954 39.965 39.000 0.019 0.000 1.315 154 F HN 0.333 nan 8.300 nan 0.000 0.447 155 T N 1.965 116.621 114.554 0.170 0.000 2.845 155 T HA 0.584 4.937 4.350 0.004 0.000 0.288 155 T C -0.735 174.063 174.700 0.162 0.000 0.980 155 T CA -0.481 61.649 62.100 0.050 0.000 1.071 155 T CB 1.148 70.022 68.868 0.010 0.000 0.941 155 T HN 0.766 nan 8.240 nan 0.000 0.487 156 R N 1.448 121.967 120.500 0.032 0.000 2.686 156 R HA 0.643 4.986 4.340 0.004 0.000 0.283 156 R C -0.751 175.468 176.300 -0.134 0.000 0.978 156 R CA -0.601 55.495 56.100 -0.007 0.000 0.897 156 R CB 1.387 31.695 30.300 0.015 0.000 1.192 156 R HN 0.817 nan 8.270 nan 0.000 0.457 157 T N -0.129 114.332 114.554 -0.154 0.000 2.906 157 T HA 0.587 4.939 4.350 0.004 0.000 0.295 157 T C -0.733 173.860 174.700 -0.179 0.000 1.061 157 T CA -0.663 61.402 62.100 -0.058 0.000 1.000 157 T CB 1.024 69.955 68.868 0.106 0.000 1.103 157 T HN 0.242 nan 8.240 nan 0.000 0.486 158 F N 0.735 120.813 119.950 0.213 0.000 2.458 158 F HA 0.639 5.168 4.527 0.004 0.000 0.330 158 F C 0.944 176.830 175.800 0.144 0.000 1.082 158 F CA -0.846 57.260 58.000 0.177 0.000 0.995 158 F CB 2.075 41.193 39.000 0.198 0.000 1.170 158 F HN 0.548 nan 8.300 nan 0.000 0.478 159 S N 2.693 118.506 115.700 0.188 0.000 2.562 159 S HA 0.628 5.101 4.470 0.004 0.000 0.275 159 S C -0.350 174.207 174.600 -0.072 0.000 1.281 159 S CA -0.653 57.506 58.200 -0.067 0.000 1.045 159 S CB 0.550 63.678 63.200 -0.119 0.000 0.962 159 S HN 0.348 nan 8.310 nan 0.000 0.503 160 L N 2.970 124.114 121.223 -0.132 0.000 2.334 160 L HA 0.511 4.854 4.340 0.004 0.000 0.270 160 L C 1.637 178.438 176.870 -0.115 0.000 1.018 160 L CA -0.983 53.795 54.840 -0.104 0.000 0.811 160 L CB 1.157 43.176 42.059 -0.066 0.000 1.271 160 L HN 0.721 nan 8.230 nan 0.000 0.443 161 R N -0.868 119.575 120.500 -0.096 0.000 2.120 161 R HA -0.088 4.255 4.340 0.004 0.000 0.234 161 R C 0.251 176.513 176.300 -0.064 0.000 1.123 161 R CA 1.206 57.259 56.100 -0.077 0.000 0.975 161 R CB -0.263 29.999 30.300 -0.063 0.000 0.866 161 R HN 0.497 nan 8.270 nan 0.000 0.446 162 D N -0.156 120.209 120.400 -0.058 0.000 2.319 162 D HA 0.131 4.773 4.640 0.004 0.000 0.230 162 D C 0.920 177.190 176.300 -0.051 0.000 1.094 162 D CA 0.945 54.919 54.000 -0.043 0.000 0.856 162 D CB 0.825 41.608 40.800 -0.028 0.000 0.915 162 D HN 0.576 nan 8.370 nan 0.000 0.517 163 G N -0.429 108.318 108.800 -0.088 0.000 2.195 163 G HA2 -0.176 3.786 3.960 0.004 0.000 0.224 163 G HA3 -0.176 3.786 3.960 0.004 0.000 0.224 163 G C 0.838 175.623 174.900 -0.191 0.000 0.990 163 G CA -0.066 44.961 45.100 -0.121 0.000 0.639 163 G HN 0.593 nan 8.290 nan 0.000 0.514 164 G N -0.926 107.792 108.800 -0.138 0.000 2.508 164 G HA2 0.604 4.566 3.960 0.004 0.000 0.278 164 G HA3 0.604 4.566 3.960 0.004 0.000 0.278 164 G C -0.540 174.219 174.900 -0.235 0.000 1.389 164 G CA -0.611 44.441 45.100 -0.081 0.000 1.050 164 G HN 0.410 nan 8.290 nan 0.000 0.522 165 Y N -2.467 117.900 120.300 0.111 0.000 2.576 165 Y HA 0.493 5.046 4.550 0.005 0.000 0.346 165 Y C -1.178 174.879 175.900 0.262 0.000 1.018 165 Y CA -0.745 57.452 58.100 0.162 0.000 1.050 165 Y CB 2.548 41.080 38.460 0.121 0.000 1.280 165 Y HN 0.508 nan 8.280 nan 0.000 0.474 166 Y N 1.171 121.679 120.300 0.347 0.000 2.338 166 Y HA 0.679 5.232 4.550 0.005 0.000 0.333 166 Y C -0.927 175.206 175.900 0.389 0.000 0.968 166 Y CA -1.131 57.166 58.100 0.328 0.000 1.123 166 Y CB 1.511 40.150 38.460 0.298 0.000 1.165 166 Y HN 0.577 nan 8.280 nan 0.000 0.452 167 S N 3.197 118.906 115.700 0.016 0.000 2.607 167 S HA 0.865 5.338 4.470 0.004 0.000 0.303 167 S C -0.950 173.485 174.600 -0.276 0.000 1.086 167 S CA -0.698 57.452 58.200 -0.084 0.000 0.995 167 S CB 1.603 64.778 63.200 -0.042 0.000 1.084 167 S HN 0.735 nan 8.310 nan 0.000 0.507 168 S N -0.161 115.348 115.700 -0.319 0.000 2.618 168 S HA 0.790 5.262 4.470 0.004 0.000 0.277 168 S C -1.387 173.004 174.600 -0.349 0.000 1.138 168 S CA -0.773 57.119 58.200 -0.514 0.000 0.844 168 S CB 1.107 63.675 63.200 -1.055 0.000 1.127 168 S HN 0.429 nan 8.310 nan 0.000 0.474 169 V N 1.398 121.101 119.914 -0.351 0.000 2.495 169 V HA 0.653 4.775 4.120 0.004 0.000 0.298 169 V C -0.807 175.066 176.094 -0.368 0.000 1.031 169 V CA -0.567 61.556 62.300 -0.294 0.000 0.871 169 V CB 1.585 33.292 31.823 -0.194 0.000 0.988 169 V HN 0.834 nan 8.190 nan 0.000 0.432 170 V N 3.881 123.487 119.914 -0.514 0.000 2.495 170 V HA 0.576 4.698 4.120 0.004 0.000 0.298 170 V C -0.763 175.043 176.094 -0.481 0.000 1.031 170 V CA -0.632 61.301 62.300 -0.611 0.000 0.871 170 V CB 2.048 33.189 31.823 -1.137 0.000 0.988 170 V HN 0.852 nan 8.190 nan 0.000 0.432 171 D N 2.418 122.631 120.400 -0.313 0.000 2.646 171 D HA 0.618 5.260 4.640 0.004 0.000 0.245 171 D C -0.858 175.276 176.300 -0.277 0.000 1.099 171 D CA -0.222 53.635 54.000 -0.238 0.000 0.849 171 D CB 2.430 43.125 40.800 -0.176 0.000 1.448 171 D HN 0.504 nan 8.370 nan 0.000 0.489 172 S N 0.824 116.409 115.700 -0.191 0.000 2.542 172 S HA 0.474 4.946 4.470 0.004 0.000 0.293 172 S C -0.997 173.573 174.600 -0.049 0.000 1.089 172 S CA -0.797 57.330 58.200 -0.123 0.000 0.961 172 S CB 1.763 65.025 63.200 0.102 0.000 1.062 172 S HN 0.351 nan 8.310 nan 0.000 0.483 173 H N 1.591 120.734 119.070 0.122 0.000 2.800 173 H HA 0.441 4.999 4.556 0.003 0.000 0.322 173 H C -1.056 174.387 175.328 0.193 0.000 0.979 173 H CA -0.503 55.631 56.048 0.143 0.000 1.277 173 H CB 0.897 30.726 29.762 0.112 0.000 1.484 173 H HN 0.428 nan 8.280 nan 0.000 0.512 174 M N 2.701 122.524 119.600 0.372 0.000 2.101 174 M HA 0.191 4.673 4.480 0.004 0.000 0.340 174 M C -0.351 176.176 176.300 0.380 0.000 1.057 174 M CA -0.392 55.121 55.300 0.356 0.000 0.984 174 M CB 1.071 33.941 32.600 0.450 0.000 1.560 174 M HN 0.491 nan 8.290 nan 0.000 0.435 175 H N 3.077 122.251 119.070 0.173 0.000 2.511 175 H HA 0.564 5.121 4.556 0.003 0.000 0.328 175 H C -1.803 173.603 175.328 0.131 0.000 1.044 175 H CA -0.526 55.647 56.048 0.209 0.000 1.212 175 H CB 0.788 30.642 29.762 0.153 0.000 1.428 175 H HN 0.519 nan 8.280 nan 0.000 0.483 176 F N 4.163 123.889 119.950 -0.374 0.000 2.421 176 F HA 0.255 4.784 4.527 0.003 0.000 0.337 176 F C 1.672 177.277 175.800 -0.324 0.000 1.105 176 F CA -0.756 57.130 58.000 -0.190 0.000 1.049 176 F CB 1.647 40.586 39.000 -0.103 0.000 1.139 176 F HN 0.554 nan 8.300 nan 0.000 0.479 177 K N 0.845 121.274 120.400 0.049 0.000 2.057 177 K HA -0.031 4.292 4.320 0.004 0.000 0.206 177 K C 0.283 176.916 176.600 0.055 0.000 1.050 177 K CA 1.004 57.322 56.287 0.052 0.000 0.935 177 K CB 0.161 32.717 32.500 0.094 0.000 0.715 177 K HN 0.610 nan 8.250 nan 0.000 0.439 178 S N -0.275 115.475 115.700 0.084 0.000 2.718 178 S HA 0.537 5.009 4.470 0.004 0.000 0.300 178 S C -0.877 173.740 174.600 0.030 0.000 1.117 178 S CA -0.783 57.447 58.200 0.050 0.000 1.002 178 S CB 1.719 64.943 63.200 0.039 0.000 1.092 178 S HN 0.386 nan 8.310 nan 0.000 0.542 179 A N 1.327 124.136 122.820 -0.017 0.000 2.561 179 A HA 0.270 4.592 4.320 0.004 0.000 0.234 179 A C 0.210 177.701 177.584 -0.155 0.000 1.055 179 A CA -0.049 51.938 52.037 -0.083 0.000 0.756 179 A CB -0.610 18.342 19.000 -0.080 0.000 0.986 179 A HN 0.728 nan 8.150 nan 0.000 0.505 180 I N 2.773 123.144 120.570 -0.332 0.000 2.815 180 I HA -0.057 4.115 4.170 0.004 0.000 0.291 180 I C 1.377 177.307 176.117 -0.311 0.000 1.209 180 I CA 0.105 61.082 61.300 -0.539 0.000 1.431 180 I CB 0.222 37.810 38.000 -0.687 0.000 1.351 180 I HN 0.702 nan 8.210 nan 0.000 0.585 181 H N 8.525 127.372 119.070 -0.373 0.000 3.173 181 H HA -0.053 4.505 4.556 0.003 0.000 0.311 181 H C -1.718 173.420 175.328 -0.318 0.000 0.972 181 H CA -0.710 55.081 56.048 -0.428 0.000 1.384 181 H CB 0.986 30.397 29.762 -0.585 0.000 1.349 181 H HN 0.344 nan 8.280 nan 0.000 0.582 182 P HA -0.192 nan 4.420 nan 0.000 0.217 182 P C 1.611 178.826 177.300 -0.142 0.000 1.148 182 P CA 2.020 64.922 63.100 -0.330 0.000 0.828 182 P CB 0.049 31.523 31.700 -0.376 0.000 0.783 183 S N -1.384 114.338 115.700 0.036 0.000 2.399 183 S HA -0.124 4.348 4.470 0.004 0.000 0.231 183 S C 1.829 176.517 174.600 0.147 0.000 1.022 183 S CA 1.094 59.315 58.200 0.035 0.000 0.983 183 S CB -1.131 62.070 63.200 0.001 0.000 0.803 183 S HN -0.048 nan 8.310 nan 0.000 0.480 184 I N 0.722 121.345 120.570 0.088 0.000 2.494 184 I HA 0.174 4.346 4.170 0.004 0.000 0.250 184 I C 2.309 178.399 176.117 -0.046 0.000 1.112 184 I CA 0.418 61.732 61.300 0.024 0.000 1.438 184 I CB -1.323 36.606 38.000 -0.120 0.000 1.111 184 I HN 0.319 nan 8.210 nan 0.000 0.431 185 L N 1.030 122.192 121.223 -0.102 0.000 2.083 185 L HA -0.143 4.200 4.340 0.004 0.000 0.209 185 L C 2.104 178.936 176.870 -0.063 0.000 1.083 185 L CA 1.902 56.675 54.840 -0.111 0.000 0.752 185 L CB -0.567 41.401 42.059 -0.152 0.000 0.899 185 L HN 0.241 nan 8.230 nan 0.000 0.433 186 Q N -1.193 118.576 119.800 -0.050 0.000 2.280 186 Q HA 0.009 4.351 4.340 0.004 0.000 0.201 186 Q C 1.568 177.567 176.000 -0.000 0.000 0.890 186 Q CA 0.170 55.952 55.803 -0.034 0.000 0.947 186 Q CB -0.519 28.186 28.738 -0.056 0.000 1.081 186 Q HN 0.675 nan 8.270 nan 0.000 0.502 187 N N 1.165 119.885 118.700 0.032 0.000 2.094 187 N HA -0.189 4.553 4.740 0.004 0.000 0.191 187 N C 0.886 176.417 175.510 0.034 0.000 1.023 187 N CA 1.111 54.208 53.050 0.078 0.000 0.857 187 N CB 0.037 38.580 38.487 0.094 0.000 1.013 187 N HN 0.411 nan 8.380 nan 0.000 0.426 188 G N -0.293 108.512 108.800 0.008 0.000 2.221 188 G HA2 -0.131 3.832 3.960 0.004 0.000 0.265 188 G HA3 -0.131 3.832 3.960 0.004 0.000 0.265 188 G C 0.056 174.948 174.900 -0.013 0.000 1.041 188 G CA 0.591 45.691 45.100 0.001 0.000 0.807 188 G HN 0.798 nan 8.290 nan 0.000 0.502 189 G N -1.189 107.585 108.800 -0.043 0.000 2.387 189 G HA2 0.740 4.702 3.960 0.004 0.000 0.294 189 G HA3 0.740 4.702 3.960 0.004 0.000 0.294 189 G C -3.016 171.764 174.900 -0.200 0.000 1.509 189 G CA 0.019 45.064 45.100 -0.092 0.000 0.806 189 G HN 0.399 nan 8.290 nan 0.000 0.546 190 P HA 0.493 nan 4.420 nan 0.000 0.274 190 P C -0.528 176.299 177.300 -0.788 0.000 1.246 190 P CA -0.403 62.296 63.100 -0.669 0.000 0.795 190 P CB 1.166 32.120 31.700 -1.244 0.000 1.006 191 M N 1.480 120.620 119.600 -0.768 0.000 2.336 191 M HA 0.476 4.958 4.480 0.004 0.000 0.342 191 M C -1.388 174.327 176.300 -0.975 0.000 1.128 191 M CA -0.536 54.313 55.300 -0.752 0.000 1.016 191 M CB 0.337 32.685 32.600 -0.420 0.000 1.665 191 M HN 0.120 nan 8.290 nan 0.000 0.445 192 F N 2.889 122.431 119.950 -0.681 0.000 2.425 192 F HA 0.765 5.293 4.527 0.002 0.000 0.331 192 F C 0.171 175.564 175.800 -0.679 0.000 1.085 192 F CA -0.795 56.738 58.000 -0.778 0.000 1.028 192 F CB 1.590 39.802 39.000 -1.312 0.000 1.177 192 F HN 0.663 nan 8.300 nan 0.000 0.487 193 A N 3.629 126.345 122.820 -0.173 0.000 2.363 193 A HA 0.533 4.856 4.320 0.004 0.000 0.296 193 A C -1.406 176.213 177.584 0.058 0.000 1.237 193 A CA -0.473 51.497 52.037 -0.111 0.000 0.773 193 A CB 0.092 18.963 19.000 -0.214 0.000 1.153 193 A HN 0.660 nan 8.150 nan 0.000 0.473 194 F N 3.298 123.332 119.950 0.141 0.000 2.396 194 F HA 0.668 5.197 4.527 0.003 0.000 0.343 194 F C 0.384 176.205 175.800 0.035 0.000 1.104 194 F CA -0.020 58.072 58.000 0.155 0.000 1.161 194 F CB 0.732 39.895 39.000 0.271 0.000 1.146 194 F HN 0.566 nan 8.300 nan 0.000 0.522 195 R N 5.617 125.609 120.500 -0.846 0.000 2.673 195 R HA 0.569 4.911 4.340 0.004 0.000 0.281 195 R C -1.238 174.581 176.300 -0.801 0.000 0.991 195 R CA -1.177 54.542 56.100 -0.635 0.000 0.896 195 R CB 2.722 32.791 30.300 -0.385 0.000 1.201 195 R HN 0.834 nan 8.270 nan 0.000 0.457 196 R N -0.258 120.002 120.500 -0.399 0.000 2.740 196 R HA 0.684 5.026 4.340 0.004 0.000 0.273 196 R C -1.015 175.310 176.300 0.041 0.000 0.998 196 R CA -0.941 55.053 56.100 -0.177 0.000 0.900 196 R CB 1.664 31.930 30.300 -0.056 0.000 1.223 196 R HN 0.369 nan 8.270 nan 0.000 0.466 197 V N -1.904 118.052 119.914 0.069 0.000 2.914 197 V HA 0.646 4.768 4.120 0.004 0.000 0.314 197 V C -0.824 175.348 176.094 0.131 0.000 1.084 197 V CA -0.974 61.393 62.300 0.112 0.000 0.963 197 V CB 2.044 33.936 31.823 0.115 0.000 1.025 197 V HN 0.927 nan 8.190 nan 0.000 0.432 198 E N 1.608 121.880 120.200 0.121 0.000 2.191 198 E HA 0.553 4.905 4.350 0.004 0.000 0.263 198 E C -1.224 175.391 176.600 0.025 0.000 0.881 198 E CA -0.438 56.018 56.400 0.094 0.000 0.757 198 E CB 2.302 32.075 29.700 0.122 0.000 1.147 198 E HN 0.826 nan 8.360 nan 0.000 0.414 199 E N 1.763 121.944 120.200 -0.032 0.000 2.195 199 E HA 0.310 4.662 4.350 0.004 0.000 0.271 199 E C -1.127 175.279 176.600 -0.323 0.000 0.923 199 E CA -0.697 55.531 56.400 -0.287 0.000 0.790 199 E CB 1.459 30.922 29.700 -0.394 0.000 1.155 199 E HN 0.241 nan 8.360 nan 0.000 0.402 200 D N 1.969 122.122 120.400 -0.412 0.000 2.364 200 D HA 0.164 4.806 4.640 0.004 0.000 0.251 200 D C -1.372 174.861 176.300 -0.111 0.000 1.282 200 D CA -0.450 53.433 54.000 -0.194 0.000 0.927 200 D CB 0.138 40.902 40.800 -0.060 0.000 1.267 200 D HN 0.335 nan 8.370 nan 0.000 0.531 201 H N 0.190 119.178 119.070 -0.137 0.000 2.573 201 H HA 0.697 5.255 4.556 0.003 0.000 0.351 201 H C 0.303 175.557 175.328 -0.123 0.000 1.163 201 H CA -0.753 55.182 56.048 -0.189 0.000 1.205 201 H CB 1.832 31.349 29.762 -0.409 0.000 1.605 201 H HN 0.369 nan 8.280 nan 0.000 0.525 202 S N 0.479 116.194 115.700 0.025 0.000 2.823 202 S HA 0.154 4.627 4.470 0.004 0.000 0.316 202 S C 0.934 175.486 174.600 -0.079 0.000 1.116 202 S CA -0.644 57.547 58.200 -0.016 0.000 0.911 202 S CB 1.080 64.270 63.200 -0.016 0.000 1.276 202 S HN 0.667 nan 8.310 nan 0.000 0.565 203 N N 0.017 118.665 118.700 -0.087 0.000 2.550 203 N HA -0.039 4.703 4.740 0.004 0.000 0.186 203 N C 1.088 176.505 175.510 -0.154 0.000 1.110 203 N CA 1.477 54.440 53.050 -0.145 0.000 0.912 203 N CB -0.695 37.717 38.487 -0.126 0.000 0.968 203 N HN 0.819 nan 8.380 nan 0.000 0.448 204 T N -4.730 109.760 114.554 -0.107 0.000 2.954 204 T HA 0.250 4.602 4.350 0.004 0.000 0.252 204 T C 0.037 174.690 174.700 -0.077 0.000 0.983 204 T CA -0.349 61.697 62.100 -0.090 0.000 0.941 204 T CB 0.301 69.134 68.868 -0.059 0.000 1.141 204 T HN 0.093 nan 8.240 nan 0.000 0.500 205 E N 1.147 121.306 120.200 -0.069 0.000 2.244 205 E HA 0.570 4.922 4.350 0.004 0.000 0.260 205 E C -1.815 174.763 176.600 -0.036 0.000 0.884 205 E CA -0.730 55.644 56.400 -0.043 0.000 0.777 205 E CB 2.114 31.802 29.700 -0.019 0.000 1.197 205 E HN 0.125 nan 8.360 nan 0.000 0.416 206 L N 1.583 122.777 121.223 -0.047 0.000 2.334 206 L HA 0.757 5.099 4.340 0.004 0.000 0.273 206 L C 0.312 177.253 176.870 0.117 0.000 1.013 206 L CA -0.454 54.369 54.840 -0.028 0.000 0.816 206 L CB 2.040 43.909 42.059 -0.317 0.000 1.278 206 L HN 0.599 nan 8.230 nan 0.000 0.431 207 G N 2.500 111.485 108.800 0.308 0.000 2.731 207 G HA2 0.714 4.676 3.960 0.004 0.000 0.298 207 G HA3 0.714 4.676 3.960 0.004 0.000 0.298 207 G C -1.469 173.523 174.900 0.153 0.000 1.424 207 G CA -0.415 44.781 45.100 0.159 0.000 1.029 207 G HN 0.680 nan 8.290 nan 0.000 0.518 208 I N -0.971 119.668 120.570 0.114 0.000 2.828 208 I HA 0.865 5.038 4.170 0.004 0.000 0.302 208 I C -1.150 174.976 176.117 0.015 0.000 1.101 208 I CA -1.452 59.896 61.300 0.079 0.000 1.031 208 I CB 2.528 40.615 38.000 0.145 0.000 1.231 208 I HN 0.234 nan 8.210 nan 0.000 0.427 209 V N 3.136 123.048 119.914 -0.003 0.000 2.448 209 V HA 0.496 4.619 4.120 0.004 0.000 0.295 209 V C -0.338 175.695 176.094 -0.101 0.000 1.025 209 V CA -0.370 61.878 62.300 -0.087 0.000 0.859 209 V CB 1.375 33.163 31.823 -0.058 0.000 0.988 209 V HN 0.866 nan 8.190 nan 0.000 0.431 210 E N 3.061 123.135 120.200 -0.210 0.000 2.238 210 E HA 0.604 4.956 4.350 0.004 0.000 0.267 210 E C -1.972 174.413 176.600 -0.359 0.000 0.887 210 E CA -0.656 55.663 56.400 -0.136 0.000 0.769 210 E CB 1.971 31.670 29.700 -0.002 0.000 1.187 210 E HN 0.630 nan 8.360 nan 0.000 0.416 211 Y N 1.588 121.890 120.300 0.004 0.000 2.376 211 Y HA 0.333 4.885 4.550 0.003 0.000 0.340 211 Y C -0.299 175.513 175.900 -0.147 0.000 0.965 211 Y CA -0.673 57.401 58.100 -0.044 0.000 1.078 211 Y CB 2.142 40.654 38.460 0.087 0.000 1.193 211 Y HN 0.362 nan 8.280 nan 0.000 0.452 212 Q N 3.616 123.315 119.800 -0.170 0.000 2.304 212 Q HA 0.436 4.778 4.340 0.004 0.000 0.270 212 Q C -1.624 174.190 176.000 -0.310 0.000 1.035 212 Q CA -0.832 54.881 55.803 -0.149 0.000 0.781 212 Q CB 2.400 31.120 28.738 -0.029 0.000 1.261 212 Q HN 0.641 nan 8.270 nan 0.000 0.444 213 H N 0.752 119.970 119.070 0.247 0.000 2.924 213 H HA 0.467 5.025 4.556 0.003 0.000 0.333 213 H C -0.964 174.468 175.328 0.172 0.000 0.979 213 H CA -0.464 55.708 56.048 0.206 0.000 1.326 213 H CB 1.664 31.564 29.762 0.231 0.000 1.600 213 H HN 0.757 nan 8.280 nan 0.000 0.520 214 A N 3.807 126.624 122.820 -0.006 0.000 2.316 214 A HA 0.705 5.027 4.320 0.004 0.000 0.284 214 A C -0.608 176.950 177.584 -0.043 0.000 1.115 214 A CA -0.371 51.491 52.037 -0.292 0.000 0.812 214 A CB 0.115 18.389 19.000 -1.210 0.000 1.064 214 A HN 0.579 nan 8.150 nan 0.000 0.489 215 F N -0.533 119.316 119.950 -0.168 0.000 2.668 215 F HA 0.647 5.177 4.527 0.005 0.000 0.309 215 F C 0.264 176.042 175.800 -0.038 0.000 1.117 215 F CA -1.093 56.850 58.000 -0.095 0.000 0.951 215 F CB 1.226 40.206 39.000 -0.034 0.000 1.323 215 F HN 0.348 nan 8.300 nan 0.000 0.451 216 K N 0.333 120.767 120.400 0.057 0.000 2.168 216 K HA 0.173 4.495 4.320 0.004 0.000 0.201 216 K C 0.281 177.070 176.600 0.315 0.000 1.049 216 K CA 1.366 57.685 56.287 0.053 0.000 0.974 216 K CB 0.135 32.606 32.500 -0.049 0.000 0.792 216 K HN 0.885 nan 8.250 nan 0.000 0.463 217 T N 0.351 115.119 114.554 0.356 0.000 2.909 217 T HA 0.471 4.823 4.350 0.004 0.000 0.299 217 T C -2.896 171.905 174.700 0.169 0.000 1.073 217 T CA -1.905 60.361 62.100 0.277 0.000 0.999 217 T CB 2.667 71.605 68.868 0.117 0.000 1.098 217 T HN -0.188 nan 8.240 nan 0.000 0.477 218 P HA 0.360 nan 4.420 nan 0.000 0.274 218 P C -0.522 176.645 177.300 -0.221 0.000 1.246 218 P CA -0.309 62.558 63.100 -0.389 0.000 0.795 218 P CB 0.529 31.959 31.700 -0.449 0.000 1.006 219 D N 0.000 120.245 120.400 -0.258 0.000 6.856 219 D HA 0.000 4.642 4.640 0.004 0.000 0.175 219 D CA 0.000 53.899 54.000 -0.169 0.000 0.868 219 D CB 0.000 40.695 40.800 -0.176 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683