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 2egl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKEIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA KKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPREI LRVNV 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.310 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 1.333 121.230 119.914 -0.028 0.000 3.181 2 V HA 0.964 5.084 4.120 0.000 0.000 0.308 2 V C -1.711 174.305 176.094 -0.129 0.000 1.214 2 V CA -0.920 61.329 62.300 -0.084 0.000 1.053 2 V CB 2.481 34.190 31.823 -0.190 0.000 1.069 2 V HN 0.987 nan 8.190 nan 0.000 0.441 3 L N 1.940 123.081 121.223 -0.137 0.000 2.356 3 L HA 0.755 5.095 4.340 0.000 0.000 0.277 3 L C -1.562 175.232 176.870 -0.126 0.000 0.996 3 L CA -0.342 54.432 54.840 -0.110 0.000 0.822 3 L CB 1.511 43.525 42.059 -0.075 0.000 1.256 3 L HN 0.721 nan 8.230 nan 0.000 0.413 4 Y N 4.702 125.041 120.300 0.064 0.000 2.341 4 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 4 Y C -0.731 175.189 175.900 0.034 0.000 1.014 4 Y CA -0.213 57.963 58.100 0.127 0.000 1.111 4 Y CB 1.450 39.963 38.460 0.088 0.000 1.194 4 Y HN 0.421 nan 8.280 nan 0.000 0.462 5 F N 4.556 124.677 119.950 0.285 0.000 2.361 5 F HA 0.503 5.030 4.527 0.000 0.000 0.364 5 F C -0.199 175.662 175.800 0.101 0.000 1.120 5 F CA -0.629 57.488 58.000 0.194 0.000 1.102 5 F CB 0.544 39.621 39.000 0.128 0.000 1.183 5 F HN 0.202 nan 8.300 nan 0.000 0.476 6 I N 2.973 123.635 120.570 0.153 0.000 2.418 6 I HA 0.429 4.599 4.170 0.000 0.000 0.287 6 I C 0.486 176.602 176.117 -0.001 0.000 1.008 6 I CA -0.818 60.520 61.300 0.063 0.000 1.104 6 I CB 1.734 39.748 38.000 0.024 0.000 1.264 6 I HN 0.633 nan 8.210 nan 0.000 0.438 7 G N 5.408 114.218 108.800 0.017 0.000 2.415 7 G HA2 0.469 4.429 3.960 0.000 0.000 0.269 7 G HA3 0.469 4.429 3.960 0.000 0.000 0.269 7 G C 0.452 175.360 174.900 0.014 0.000 1.209 7 G CA -0.408 44.699 45.100 0.012 0.000 0.835 7 G HN 0.685 nan 8.290 nan 0.000 0.534 8 L N 1.563 122.793 121.223 0.012 0.000 2.616 8 L HA 0.323 4.663 4.340 0.000 0.000 0.229 8 L C 1.524 178.428 176.870 0.056 0.000 1.110 8 L CA 0.631 55.493 54.840 0.038 0.000 0.884 8 L CB -0.592 41.506 42.059 0.065 0.000 1.115 8 L HN 0.969 nan 8.230 nan 0.000 0.481 9 G N -0.009 108.828 108.800 0.062 0.000 2.660 9 G HA2 -0.241 3.719 3.960 0.000 0.000 0.247 9 G HA3 -0.241 3.719 3.960 0.000 0.000 0.247 9 G C 0.193 175.147 174.900 0.089 0.000 1.328 9 G CA -0.285 44.860 45.100 0.076 0.000 0.884 9 G HN -0.003 nan 8.290 nan 0.000 0.531 10 L N -1.598 119.687 121.223 0.104 0.000 2.072 10 L HA 0.134 4.474 4.340 0.000 0.000 0.205 10 L C 2.292 179.277 176.870 0.192 0.000 1.079 10 L CA 2.185 57.103 54.840 0.130 0.000 0.752 10 L CB -0.234 41.894 42.059 0.114 0.000 0.906 10 L HN 0.616 nan 8.230 nan 0.000 0.436 11 Y N -0.424 119.890 120.300 0.022 0.000 2.846 11 Y HA 0.118 4.668 4.550 0.000 0.000 0.258 11 Y C 0.151 176.053 175.900 0.003 0.000 1.077 11 Y CA -0.406 57.700 58.100 0.010 0.000 1.270 11 Y CB 0.534 39.000 38.460 0.009 0.000 1.476 11 Y HN 0.306 nan 8.280 nan 0.000 0.460 12 D N -0.964 119.437 120.400 0.003 0.000 2.614 12 D HA 0.137 4.777 4.640 0.000 0.000 0.264 12 D C 0.757 177.047 176.300 -0.017 0.000 1.092 12 D CA -0.138 53.800 54.000 -0.103 0.000 1.071 12 D CB 0.187 40.945 40.800 -0.070 0.000 1.443 12 D HN 0.089 nan 8.370 nan 0.000 0.528 13 E N 0.463 120.644 120.200 -0.032 0.000 2.267 13 E HA -0.243 4.107 4.350 0.000 0.000 0.197 13 E C 1.051 177.660 176.600 0.015 0.000 0.998 13 E CA 0.964 57.361 56.400 -0.004 0.000 0.830 13 E CB -0.286 29.405 29.700 -0.016 0.000 0.751 13 E HN 0.507 nan 8.360 nan 0.000 0.491 14 R N 0.529 121.043 120.500 0.023 0.000 2.313 14 R HA 0.037 4.377 4.340 0.000 0.000 0.199 14 R C 0.566 176.891 176.300 0.041 0.000 0.958 14 R CA 0.549 56.667 56.100 0.030 0.000 1.047 14 R CB 0.162 30.482 30.300 0.033 0.000 0.955 14 R HN 0.140 nan 8.270 nan 0.000 0.481 15 D N 0.764 121.195 120.400 0.052 0.000 2.340 15 D HA 0.014 4.654 4.640 0.000 0.000 0.220 15 D C 0.677 177.008 176.300 0.050 0.000 1.039 15 D CA 0.247 54.283 54.000 0.060 0.000 0.866 15 D CB 0.295 41.144 40.800 0.082 0.000 0.913 15 D HN 0.238 nan 8.370 nan 0.000 0.523 16 I N 1.681 122.275 120.570 0.039 0.000 2.720 16 I HA -0.009 4.161 4.170 0.000 0.000 0.287 16 I C 0.736 176.870 176.117 0.028 0.000 1.090 16 I CA -0.263 61.056 61.300 0.032 0.000 1.384 16 I CB 0.921 38.932 38.000 0.019 0.000 1.420 16 I HN -0.080 nan 8.210 nan 0.000 0.575 17 T N 3.216 117.787 114.554 0.030 0.000 2.868 17 T HA 0.159 4.510 4.350 0.000 0.000 0.292 17 T C 1.203 175.910 174.700 0.011 0.000 1.028 17 T CA -0.807 61.309 62.100 0.028 0.000 1.059 17 T CB 1.525 70.417 68.868 0.041 0.000 0.991 17 T HN 0.432 nan 8.240 nan 0.000 0.531 18 V N 1.658 121.578 119.914 0.009 0.000 2.392 18 V HA -0.155 3.965 4.120 0.000 0.000 0.249 18 V C 2.833 178.918 176.094 -0.015 0.000 1.059 18 V CA 2.260 64.558 62.300 -0.002 0.000 1.051 18 V CB -0.939 30.885 31.823 0.001 0.000 0.658 18 V HN 1.040 nan 8.190 nan 0.000 0.455 19 K N 0.317 120.711 120.400 -0.009 0.000 2.032 19 K HA -0.167 4.153 4.320 0.000 0.000 0.209 19 K C 2.173 178.738 176.600 -0.058 0.000 1.048 19 K CA 1.839 58.111 56.287 -0.025 0.000 0.927 19 K CB -0.665 31.836 32.500 0.001 0.000 0.712 19 K HN 0.472 nan 8.250 nan 0.000 0.441 20 G N 1.537 110.313 108.800 -0.039 0.000 2.418 20 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 20 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 20 G C 1.413 176.268 174.900 -0.074 0.000 1.158 20 G CA 0.833 45.898 45.100 -0.059 0.000 0.771 20 G HN 0.311 nan 8.290 nan 0.000 0.545 21 L N 0.625 121.819 121.223 -0.048 0.000 1.994 21 L HA 0.024 4.364 4.340 0.000 0.000 0.208 21 L C 2.587 179.418 176.870 -0.065 0.000 1.071 21 L CA 1.936 56.749 54.840 -0.046 0.000 0.745 21 L CB -0.514 41.529 42.059 -0.026 0.000 0.892 21 L HN 0.093 nan 8.230 nan 0.000 0.431 22 E N -0.121 120.038 120.200 -0.068 0.000 2.110 22 E HA -0.191 4.159 4.350 0.000 0.000 0.193 22 E C 2.361 178.892 176.600 -0.116 0.000 0.988 22 E CA 1.644 57.999 56.400 -0.075 0.000 0.804 22 E CB -0.313 29.350 29.700 -0.062 0.000 0.745 22 E HN 0.601 nan 8.360 nan 0.000 0.458 23 I N 0.711 121.175 120.570 -0.176 0.000 2.286 23 I HA -0.190 3.980 4.170 0.000 0.000 0.245 23 I C 2.405 178.369 176.117 -0.254 0.000 1.104 23 I CA 0.842 61.961 61.300 -0.302 0.000 1.397 23 I CB -0.280 37.397 38.000 -0.539 0.000 1.072 23 I HN -0.011 nan 8.210 nan 0.000 0.417 24 A N 0.899 123.611 122.820 -0.180 0.000 1.908 24 A HA -0.243 4.077 4.320 0.000 0.000 0.218 24 A C 2.272 179.812 177.584 -0.074 0.000 1.181 24 A CA 1.668 53.643 52.037 -0.103 0.000 0.627 24 A CB -0.499 18.463 19.000 -0.065 0.000 0.818 24 A HN 0.305 nan 8.150 nan 0.000 0.445 25 K N -0.648 119.709 120.400 -0.073 0.000 2.211 25 K HA -0.115 4.205 4.320 0.000 0.000 0.204 25 K C 1.044 177.609 176.600 -0.058 0.000 1.047 25 K CA 1.235 57.487 56.287 -0.058 0.000 0.935 25 K CB -0.004 32.465 32.500 -0.052 0.000 0.728 25 K HN 0.197 nan 8.250 nan 0.000 0.452 26 K N -0.155 120.205 120.400 -0.066 0.000 2.358 26 K HA 0.113 4.433 4.320 0.000 0.000 0.197 26 K C 0.327 176.908 176.600 -0.030 0.000 1.025 26 K CA 0.022 56.278 56.287 -0.050 0.000 1.104 26 K CB -0.057 32.413 32.500 -0.050 0.000 0.855 26 K HN 0.056 nan 8.250 nan 0.000 0.531 27 C N 1.919 121.205 119.300 -0.024 0.000 2.604 27 C HA 0.148 4.608 4.460 0.000 0.000 0.396 27 C C 1.821 176.794 174.990 -0.030 0.000 1.282 27 C CA -0.568 58.466 59.018 0.026 0.000 2.292 27 C CB 0.609 28.394 27.740 0.074 0.000 2.633 27 C HN 0.478 nan 8.230 nan 0.000 0.620 28 D N -0.446 119.938 120.400 -0.026 0.000 2.183 28 D HA 0.031 4.671 4.640 0.000 0.000 0.205 28 D C -0.339 175.688 176.300 -0.455 0.000 0.962 28 D CA 1.598 55.471 54.000 -0.212 0.000 0.849 28 D CB 0.153 40.866 40.800 -0.145 0.000 0.978 28 D HN 0.613 nan 8.370 nan 0.000 0.488 29 Y N -0.353 119.945 120.300 -0.003 0.000 2.442 29 Y HA 0.418 4.969 4.550 0.000 0.000 0.344 29 Y C -0.379 175.483 175.900 -0.063 0.000 0.976 29 Y CA -0.930 57.125 58.100 -0.075 0.000 1.040 29 Y CB 2.455 40.899 38.460 -0.025 0.000 1.228 29 Y HN -0.410 nan 8.280 nan 0.000 0.451 30 V N 4.519 124.399 119.914 -0.056 0.000 2.483 30 V HA 0.473 4.593 4.120 0.000 0.000 0.297 30 V C -0.905 175.097 176.094 -0.153 0.000 1.027 30 V CA -0.986 61.305 62.300 -0.014 0.000 0.855 30 V CB 1.003 32.817 31.823 -0.015 0.000 0.995 30 V HN 0.538 nan 8.190 nan 0.000 0.424 31 F N 2.238 122.264 119.950 0.127 0.000 2.557 31 F HA 0.958 5.485 4.527 0.000 0.000 0.336 31 F C 0.470 176.328 175.800 0.098 0.000 1.058 31 F CA -0.482 57.615 58.000 0.162 0.000 0.988 31 F CB 2.096 41.236 39.000 0.234 0.000 1.275 31 F HN 0.634 nan 8.300 nan 0.000 0.488 32 A N 0.880 123.854 122.820 0.257 0.000 2.586 32 A HA 0.696 5.016 4.320 0.000 0.000 0.291 32 A C -1.847 175.599 177.584 -0.229 0.000 1.062 32 A CA -0.867 51.020 52.037 -0.250 0.000 0.666 32 A CB 1.677 20.465 19.000 -0.353 0.000 1.281 32 A HN 0.736 nan 8.150 nan 0.000 0.421 33 E N -0.667 119.141 120.200 -0.654 0.000 2.293 33 E HA 0.762 5.112 4.350 0.000 0.000 0.270 33 E C -1.509 174.631 176.600 -0.767 0.000 0.879 33 E CA -0.535 55.636 56.400 -0.383 0.000 0.756 33 E CB 1.296 30.868 29.700 -0.213 0.000 1.208 33 E HN 0.355 nan 8.360 nan 0.000 0.428 34 F N 1.876 121.812 119.950 -0.023 0.000 2.810 34 F HA 0.234 4.762 4.527 0.000 0.000 0.353 34 F C -0.224 175.621 175.800 0.074 0.000 1.227 34 F CA -0.663 57.328 58.000 -0.014 0.000 1.210 34 F CB 0.254 39.275 39.000 0.035 0.000 1.039 34 F HN 0.613 nan 8.300 nan 0.000 0.509 35 Y N -2.638 117.784 120.300 0.204 0.000 2.462 35 Y HA 0.175 4.725 4.550 0.000 0.000 0.253 35 Y C 1.959 177.943 175.900 0.141 0.000 1.095 35 Y CA 0.559 58.767 58.100 0.180 0.000 1.283 35 Y CB -1.193 37.356 38.460 0.148 0.000 1.138 35 Y HN 0.040 nan 8.280 nan 0.000 0.522 36 T N -2.607 111.856 114.554 -0.151 0.000 3.023 36 T HA 0.195 4.545 4.350 0.000 0.000 0.266 36 T C 0.775 175.497 174.700 0.035 0.000 1.093 36 T CA 0.743 62.814 62.100 -0.048 0.000 1.129 36 T CB -0.204 68.542 68.868 -0.203 0.000 0.899 36 T HN 0.262 nan 8.240 nan 0.000 0.491 37 S N -0.750 114.990 115.700 0.066 0.000 2.643 37 S HA 0.619 5.089 4.470 0.000 0.000 0.270 37 S C -2.450 172.213 174.600 0.106 0.000 1.166 37 S CA -0.972 57.285 58.200 0.094 0.000 0.815 37 S CB 1.389 64.630 63.200 0.070 0.000 1.139 37 S HN 0.382 nan 8.310 nan 0.000 0.472 38 L N 2.493 123.737 121.223 0.035 0.000 2.325 38 L HA 0.679 5.019 4.340 0.000 0.000 0.281 38 L C -0.971 175.867 176.870 -0.053 0.000 1.004 38 L CA -0.133 54.662 54.840 -0.075 0.000 0.823 38 L CB 1.193 43.022 42.059 -0.384 0.000 1.236 38 L HN 0.769 nan 8.230 nan 0.000 0.415 39 M N 5.578 125.142 119.600 -0.060 0.000 2.289 39 M HA 0.331 4.812 4.480 0.000 0.000 0.354 39 M C 1.026 177.189 176.300 -0.227 0.000 1.210 39 M CA -0.322 54.922 55.300 -0.094 0.000 1.174 39 M CB 1.371 33.933 32.600 -0.064 0.000 1.297 39 M HN 0.841 nan 8.290 nan 0.000 0.423 40 A N 1.941 124.625 122.820 -0.227 0.000 2.209 40 A HA 0.160 4.480 4.320 0.000 0.000 0.212 40 A C 1.609 178.873 177.584 -0.534 0.000 1.158 40 A CA 1.150 53.032 52.037 -0.257 0.000 0.742 40 A CB -0.354 18.639 19.000 -0.012 0.000 0.790 40 A HN 0.906 nan 8.150 nan 0.000 0.472 41 G N -1.958 106.172 108.800 -1.117 0.000 3.575 41 G HA2 0.416 4.376 3.960 0.000 0.000 0.273 41 G HA3 0.416 4.376 3.960 0.000 0.000 0.273 41 G C 0.196 174.785 174.900 -0.519 0.000 1.053 41 G CA 0.816 45.207 45.100 -1.181 0.000 0.803 41 G HN 0.418 nan 8.290 nan 0.000 0.528 42 T N -0.592 113.741 114.554 -0.369 0.000 2.645 42 T HA 0.684 5.034 4.350 0.000 0.000 0.300 42 T C -0.888 173.687 174.700 -0.210 0.000 1.210 42 T CA 0.402 62.364 62.100 -0.231 0.000 1.034 42 T CB 1.530 70.283 68.868 -0.190 0.000 1.537 42 T HN 0.385 nan 8.240 nan 0.000 0.492 43 T N -0.167 114.278 114.554 -0.181 0.000 2.841 43 T HA 0.520 4.870 4.350 0.000 0.000 0.296 43 T C 0.748 175.327 174.700 -0.200 0.000 1.166 43 T CA -0.566 61.421 62.100 -0.189 0.000 1.007 43 T CB 1.129 69.922 68.868 -0.124 0.000 1.253 43 T HN 0.443 nan 8.240 nan 0.000 0.511 44 L N 1.785 122.876 121.223 -0.219 0.000 2.083 44 L HA 0.216 4.556 4.340 0.000 0.000 0.209 44 L C 2.480 179.303 176.870 -0.079 0.000 1.083 44 L CA 2.752 57.490 54.840 -0.170 0.000 0.752 44 L CB -1.259 40.724 42.059 -0.127 0.000 0.899 44 L HN 0.996 nan 8.230 nan 0.000 0.433 45 G N -0.793 107.964 108.800 -0.071 0.000 2.440 45 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 45 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 45 G C 1.754 176.629 174.900 -0.042 0.000 1.154 45 G CA 0.816 45.889 45.100 -0.046 0.000 0.767 45 G HN 0.407 nan 8.290 nan 0.000 0.552 46 R N -0.198 120.269 120.500 -0.055 0.000 2.092 46 R HA 0.097 4.437 4.340 0.000 0.000 0.231 46 R C 2.581 178.860 176.300 -0.034 0.000 1.119 46 R CA 0.945 57.018 56.100 -0.045 0.000 0.970 46 R CB -0.342 29.923 30.300 -0.057 0.000 0.864 46 R HN 0.390 nan 8.270 nan 0.000 0.440 47 I N 0.851 121.400 120.570 -0.036 0.000 2.252 47 I HA -0.276 3.894 4.170 0.000 0.000 0.245 47 I C 2.431 178.549 176.117 0.001 0.000 1.102 47 I CA 1.356 62.653 61.300 -0.005 0.000 1.385 47 I CB -0.298 37.719 38.000 0.028 0.000 1.064 47 I HN 0.225 nan 8.210 nan 0.000 0.414 48 Q N 0.672 120.470 119.800 -0.004 0.000 2.084 48 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 48 Q C 2.264 178.256 176.000 -0.015 0.000 0.978 48 Q CA 1.564 57.364 55.803 -0.006 0.000 0.844 48 Q CB -0.144 28.589 28.738 -0.009 0.000 0.898 48 Q HN 0.406 nan 8.270 nan 0.000 0.426 49 K N 0.561 120.951 120.400 -0.018 0.000 2.097 49 K HA -0.178 4.143 4.320 0.000 0.000 0.205 49 K C 2.059 178.648 176.600 -0.018 0.000 1.050 49 K CA 0.743 57.018 56.287 -0.019 0.000 0.938 49 K CB -0.056 32.432 32.500 -0.020 0.000 0.718 49 K HN 0.078 nan 8.250 nan 0.000 0.442 50 L N 1.870 123.084 121.223 -0.015 0.000 2.017 50 L HA -0.111 4.229 4.340 0.000 0.000 0.208 50 L C 2.024 178.884 176.870 -0.017 0.000 1.073 50 L CA 1.615 56.447 54.840 -0.014 0.000 0.745 50 L CB -0.329 41.724 42.059 -0.009 0.000 0.894 50 L HN 0.392 nan 8.230 nan 0.000 0.432 51 I N -3.907 116.653 120.570 -0.016 0.000 3.419 51 I HA 0.313 4.483 4.170 0.000 0.000 0.286 51 I C 1.487 177.586 176.117 -0.030 0.000 1.268 51 I CA 0.608 61.895 61.300 -0.023 0.000 1.414 51 I CB -0.806 37.182 38.000 -0.019 0.000 1.074 51 I HN 0.349 nan 8.210 nan 0.000 0.457 52 G N 1.921 110.705 108.800 -0.028 0.000 2.198 52 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 52 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 52 G C -0.073 174.802 174.900 -0.041 0.000 1.025 52 G CA 0.264 45.345 45.100 -0.033 0.000 0.769 52 G HN 0.462 nan 8.290 nan 0.000 0.507 53 K N -0.285 120.090 120.400 -0.041 0.000 2.477 53 K HA 0.421 4.741 4.320 0.000 0.000 0.255 53 K C -0.255 176.318 176.600 -0.046 0.000 0.952 53 K CA -0.898 55.356 56.287 -0.054 0.000 0.826 53 K CB 1.918 34.380 32.500 -0.063 0.000 1.331 53 K HN 0.330 nan 8.250 nan 0.000 0.437 54 E N 2.244 122.408 120.200 -0.059 0.000 2.338 54 E HA 0.200 4.550 4.350 0.000 0.000 0.272 54 E C -0.722 175.845 176.600 -0.056 0.000 1.029 54 E CA -0.228 56.143 56.400 -0.048 0.000 0.872 54 E CB 0.600 30.269 29.700 -0.051 0.000 1.015 54 E HN 0.364 nan 8.360 nan 0.000 0.417 55 I N 4.815 125.371 120.570 -0.023 0.000 2.355 55 I HA 0.263 4.433 4.170 0.000 0.000 0.288 55 I C -0.375 175.743 176.117 0.002 0.000 0.999 55 I CA -0.827 60.467 61.300 -0.009 0.000 1.163 55 I CB 1.319 39.360 38.000 0.069 0.000 1.316 55 I HN 0.365 nan 8.210 nan 0.000 0.454 56 R N 5.056 125.508 120.500 -0.080 0.000 2.216 56 R HA 0.378 4.718 4.340 0.000 0.000 0.332 56 R C -0.772 175.629 176.300 0.167 0.000 1.056 56 R CA -0.351 55.745 56.100 -0.007 0.000 0.901 56 R CB 0.762 30.971 30.300 -0.151 0.000 1.039 56 R HN 0.335 nan 8.270 nan 0.000 0.456 57 V N 5.599 125.633 119.914 0.199 0.000 2.498 57 V HA 0.244 4.364 4.120 0.000 0.000 0.279 57 V C 0.338 176.599 176.094 0.278 0.000 1.048 57 V CA -0.435 62.023 62.300 0.264 0.000 0.967 57 V CB 0.729 32.728 31.823 0.294 0.000 0.988 57 V HN 0.564 nan 8.190 nan 0.000 0.473 58 L N 4.380 125.798 121.223 0.323 0.000 2.331 58 L HA 0.595 4.935 4.340 0.000 0.000 0.275 58 L C 0.604 177.681 176.870 0.346 0.000 1.022 58 L CA -0.316 54.717 54.840 0.321 0.000 0.812 58 L CB 2.076 44.356 42.059 0.368 0.000 1.257 58 L HN 0.789 nan 8.230 nan 0.000 0.435 59 S N 1.288 117.137 115.700 0.249 0.000 2.669 59 S HA 0.298 4.768 4.470 0.000 0.000 0.270 59 S C 0.946 175.586 174.600 0.067 0.000 1.225 59 S CA -0.621 57.686 58.200 0.178 0.000 0.991 59 S CB 1.496 64.741 63.200 0.076 0.000 0.987 59 S HN 0.734 nan 8.310 nan 0.000 0.552 60 R N 0.422 120.693 120.500 -0.382 0.000 2.105 60 R HA -0.163 4.177 4.340 0.000 0.000 0.239 60 R C 2.210 178.383 176.300 -0.211 0.000 1.135 60 R CA 1.939 57.582 56.100 -0.761 0.000 0.967 60 R CB -0.469 29.250 30.300 -0.968 0.000 0.861 60 R HN 0.933 nan 8.270 nan 0.000 0.442 61 E N 0.049 120.176 120.200 -0.122 0.000 2.072 61 E HA -0.190 4.160 4.350 0.000 0.000 0.191 61 E C 1.203 177.807 176.600 0.008 0.000 0.985 61 E CA 1.488 57.860 56.400 -0.048 0.000 0.801 61 E CB 0.024 29.702 29.700 -0.037 0.000 0.750 61 E HN 0.350 nan 8.360 nan 0.000 0.452 62 D N 0.159 120.584 120.400 0.042 0.000 2.104 62 D HA -0.163 4.477 4.640 0.000 0.000 0.194 62 D C 2.050 178.409 176.300 0.097 0.000 0.994 62 D CA 1.259 55.300 54.000 0.068 0.000 0.830 62 D CB -0.182 40.684 40.800 0.108 0.000 0.959 62 D HN 0.134 nan 8.370 nan 0.000 0.452 63 V N 1.306 121.319 119.914 0.165 0.000 2.239 63 V HA -0.185 3.935 4.120 0.000 0.000 0.242 63 V C 2.352 178.523 176.094 0.128 0.000 1.038 63 V CA 1.587 64.015 62.300 0.212 0.000 1.002 63 V CB -0.543 31.479 31.823 0.331 0.000 0.641 63 V HN 0.155 nan 8.190 nan 0.000 0.449 64 E N 0.071 120.325 120.200 0.090 0.000 2.118 64 E HA -0.189 4.161 4.350 0.000 0.000 0.195 64 E C 2.106 178.722 176.600 0.027 0.000 0.992 64 E CA 1.375 57.800 56.400 0.042 0.000 0.804 64 E CB -0.127 29.579 29.700 0.011 0.000 0.741 64 E HN 0.513 nan 8.360 nan 0.000 0.458 65 L N -0.033 121.203 121.223 0.023 0.000 2.357 65 L HA 0.082 4.422 4.340 0.000 0.000 0.211 65 L C 1.187 178.066 176.870 0.015 0.000 1.075 65 L CA 0.328 55.174 54.840 0.011 0.000 0.830 65 L CB 0.184 42.241 42.059 -0.004 0.000 0.996 65 L HN 0.005 nan 8.230 nan 0.000 0.467 66 N N -0.959 117.755 118.700 0.024 0.000 2.299 66 N HA 0.074 4.814 4.740 0.000 0.000 0.246 66 N C 0.966 176.460 175.510 -0.027 0.000 1.254 66 N CA -0.086 52.960 53.050 -0.006 0.000 0.879 66 N CB 0.672 39.143 38.487 -0.027 0.000 1.214 66 N HN 0.057 nan 8.380 nan 0.000 0.510 67 F N 3.227 123.088 119.950 -0.147 0.000 2.161 67 F HA -0.170 4.357 4.527 0.000 0.000 0.300 67 F C 2.310 177.967 175.800 -0.239 0.000 1.089 67 F CA 1.594 59.448 58.000 -0.243 0.000 1.282 67 F CB 0.346 39.199 39.000 -0.245 0.000 1.010 67 F HN 0.105 nan 8.300 nan 0.000 0.485 68 E N -0.733 119.433 120.200 -0.056 0.000 2.482 68 E HA -0.131 4.219 4.350 0.000 0.000 0.196 68 E C 0.793 177.291 176.600 -0.170 0.000 1.047 68 E CA 0.802 57.131 56.400 -0.118 0.000 0.869 68 E CB -0.602 29.083 29.700 -0.024 0.000 0.836 68 E HN 0.492 nan 8.360 nan 0.000 0.520 69 N N 0.157 118.752 118.700 -0.176 0.000 2.294 69 N HA 0.215 4.955 4.740 0.000 0.000 0.186 69 N C 1.737 177.126 175.510 -0.203 0.000 1.107 69 N CA 0.171 53.130 53.050 -0.153 0.000 0.884 69 N CB 0.612 39.042 38.487 -0.095 0.000 1.030 69 N HN 0.237 nan 8.380 nan 0.000 0.482 70 I N -0.310 120.077 120.570 -0.305 0.000 2.947 70 I HA 0.023 4.193 4.170 0.000 0.000 0.263 70 I C 1.782 177.528 176.117 -0.619 0.000 1.130 70 I CA 0.422 61.508 61.300 -0.357 0.000 1.448 70 I CB 0.269 38.077 38.000 -0.320 0.000 1.222 70 I HN -0.202 nan 8.210 nan 0.000 0.453 71 V N 0.955 120.292 119.914 -0.962 0.000 2.436 71 V HA -0.043 4.077 4.120 0.000 0.000 0.240 71 V C 2.273 177.929 176.094 -0.732 0.000 1.040 71 V CA 0.888 62.459 62.300 -1.213 0.000 1.052 71 V CB -0.332 30.369 31.823 -1.870 0.000 0.707 71 V HN 0.264 nan 8.190 nan 0.000 0.469 72 L N 0.228 121.055 121.223 -0.659 0.000 2.127 72 L HA -0.137 4.203 4.340 0.000 0.000 0.211 72 L C -0.088 176.641 176.870 -0.235 0.000 1.089 72 L CA 1.731 56.356 54.840 -0.358 0.000 0.757 72 L CB -1.939 39.974 42.059 -0.243 0.000 0.899 72 L HN 0.364 nan 8.230 nan 0.000 0.434 73 P HA -0.182 nan 4.420 nan 0.000 0.215 73 P C 1.923 179.136 177.300 -0.145 0.000 1.153 73 P CA 1.378 64.381 63.100 -0.161 0.000 0.853 73 P CB 0.086 31.691 31.700 -0.160 0.000 0.788 74 L N -1.391 119.719 121.223 -0.189 0.000 2.156 74 L HA -0.057 4.283 4.340 0.000 0.000 0.208 74 L C 2.303 179.132 176.870 -0.067 0.000 1.095 74 L CA 1.120 55.860 54.840 -0.167 0.000 0.770 74 L CB -1.002 40.877 42.059 -0.301 0.000 0.914 74 L HN -0.063 nan 8.230 nan 0.000 0.439 75 A N -0.148 122.618 122.820 -0.089 0.000 2.172 75 A HA -0.129 4.191 4.320 0.000 0.000 0.216 75 A C 2.161 179.728 177.584 -0.028 0.000 1.154 75 A CA 1.015 53.025 52.037 -0.045 0.000 0.701 75 A CB -0.264 18.682 19.000 -0.090 0.000 0.789 75 A HN 0.322 nan 8.150 nan 0.000 0.465 76 K N -0.749 119.628 120.400 -0.039 0.000 2.365 76 K HA 0.037 4.357 4.320 0.000 0.000 0.197 76 K C 0.762 177.360 176.600 -0.003 0.000 1.042 76 K CA 0.852 57.125 56.287 -0.023 0.000 0.987 76 K CB 0.212 32.692 32.500 -0.034 0.000 0.779 76 K HN 0.443 nan 8.250 nan 0.000 0.484 77 E N 0.039 120.245 120.200 0.010 0.000 2.715 77 E HA 0.139 4.489 4.350 0.000 0.000 0.224 77 E C -0.597 176.040 176.600 0.063 0.000 0.962 77 E CA -0.008 56.410 56.400 0.030 0.000 1.145 77 E CB 0.740 30.456 29.700 0.027 0.000 1.083 77 E HN 0.206 nan 8.360 nan 0.000 0.506 78 N N 0.406 119.154 118.700 0.080 0.000 2.732 78 N HA 0.197 4.937 4.740 0.000 0.000 0.259 78 N C -1.463 174.116 175.510 0.116 0.000 1.402 78 N CA -0.577 52.551 53.050 0.130 0.000 0.829 78 N CB 1.463 40.114 38.487 0.272 0.000 1.495 78 N HN -0.154 nan 8.380 nan 0.000 0.511 79 D N 0.612 121.090 120.400 0.131 0.000 2.313 79 D HA 0.428 5.068 4.640 0.000 0.000 0.239 79 D C -0.626 175.793 176.300 0.199 0.000 1.142 79 D CA 0.057 54.143 54.000 0.143 0.000 0.847 79 D CB 1.177 42.072 40.800 0.158 0.000 1.082 79 D HN 0.060 nan 8.370 nan 0.000 0.480 80 V N 1.474 121.504 119.914 0.192 0.000 2.680 80 V HA 0.846 4.966 4.120 0.000 0.000 0.309 80 V C -0.018 176.230 176.094 0.258 0.000 1.052 80 V CA -0.953 61.491 62.300 0.240 0.000 0.908 80 V CB 1.828 33.764 31.823 0.188 0.000 1.001 80 V HN 0.624 nan 8.190 nan 0.000 0.431 81 A N 3.478 126.465 122.820 0.279 0.000 2.374 81 A HA 0.895 5.215 4.320 0.000 0.000 0.317 81 A C -1.451 176.306 177.584 0.288 0.000 1.094 81 A CA -0.424 51.765 52.037 0.254 0.000 0.765 81 A CB 1.391 20.494 19.000 0.173 0.000 1.268 81 A HN 0.800 nan 8.150 nan 0.000 0.438 82 F N 3.079 123.024 119.950 -0.008 0.000 2.496 82 F HA 0.611 5.138 4.527 0.000 0.000 0.341 82 F C -1.081 174.686 175.800 -0.055 0.000 1.134 82 F CA -1.224 56.752 58.000 -0.040 0.000 0.968 82 F CB 0.904 39.776 39.000 -0.212 0.000 1.205 82 F HN 0.466 nan 8.300 nan 0.000 0.436 83 L N 5.169 126.130 121.223 -0.437 0.000 2.343 83 L HA 0.744 5.084 4.340 0.000 0.000 0.275 83 L C 0.185 176.587 176.870 -0.781 0.000 1.056 83 L CA -0.648 53.923 54.840 -0.448 0.000 0.804 83 L CB 1.749 43.663 42.059 -0.242 0.000 1.203 83 L HN 0.724 nan 8.230 nan 0.000 0.440 84 T N -0.306 113.938 114.554 -0.517 0.000 2.868 84 T HA 0.574 4.924 4.350 0.000 0.000 0.306 84 T C -2.930 171.640 174.700 -0.217 0.000 1.224 84 T CA -2.054 59.757 62.100 -0.482 0.000 1.012 84 T CB 2.322 70.987 68.868 -0.338 0.000 1.221 84 T HN 0.169 nan 8.240 nan 0.000 0.499 85 P HA 0.449 nan 4.420 nan 0.000 0.272 85 P C 1.207 178.519 177.300 0.020 0.000 1.230 85 P CA 1.265 64.375 63.100 0.017 0.000 0.788 85 P CB 0.102 31.843 31.700 0.069 0.000 0.949 86 G N 1.534 110.368 108.800 0.056 0.000 2.614 86 G HA2 -0.254 3.706 3.960 0.000 0.000 0.303 86 G HA3 -0.254 3.706 3.960 0.000 0.000 0.303 86 G C -0.416 174.525 174.900 0.068 0.000 1.270 86 G CA 0.206 45.349 45.100 0.071 0.000 0.988 86 G HN 0.676 nan 8.290 nan 0.000 0.551 87 D N 1.823 122.274 120.400 0.084 0.000 2.232 87 D HA 0.372 5.012 4.640 0.000 0.000 0.242 87 D C -0.511 175.838 176.300 0.081 0.000 1.093 87 D CA -1.340 52.723 54.000 0.106 0.000 0.845 87 D CB 1.752 42.642 40.800 0.150 0.000 1.124 87 D HN 0.101 nan 8.370 nan 0.000 0.467 88 P HA -0.104 nan 4.420 nan 0.000 0.221 88 P C 1.076 178.460 177.300 0.141 0.000 1.145 88 P CA 0.830 64.006 63.100 0.127 0.000 0.795 88 P CB 0.395 32.182 31.700 0.144 0.000 0.775 89 L N -1.106 120.152 121.223 0.059 0.000 2.910 89 L HA 0.233 4.573 4.340 0.000 0.000 0.252 89 L C 0.287 177.130 176.870 -0.045 0.000 1.195 89 L CA -0.319 54.520 54.840 -0.002 0.000 1.003 89 L CB 0.726 42.770 42.059 -0.025 0.000 1.328 89 L HN -0.298 nan 8.230 nan 0.000 0.540 90 V N 1.057 120.944 119.914 -0.045 0.000 2.370 90 V HA 0.514 4.634 4.120 0.000 0.000 0.283 90 V C 0.982 176.959 176.094 -0.195 0.000 1.023 90 V CA -0.204 62.029 62.300 -0.111 0.000 0.857 90 V CB 1.196 32.998 31.823 -0.034 0.000 0.985 90 V HN 0.382 nan 8.190 nan 0.000 0.443 91 A N 3.667 126.304 122.820 -0.306 0.000 2.832 91 A HA -0.154 4.166 4.320 0.000 0.000 0.280 91 A C 0.657 178.039 177.584 -0.336 0.000 1.464 91 A CA 1.372 53.139 52.037 -0.450 0.000 0.804 91 A CB -2.095 16.422 19.000 -0.806 0.000 1.020 91 A HN 1.474 nan 8.150 nan 0.000 0.563 92 T N -4.548 109.836 114.554 -0.284 0.000 2.864 92 T HA 0.710 5.060 4.350 0.000 0.000 0.289 92 T C 0.519 175.043 174.700 -0.294 0.000 1.082 92 T CA 0.438 62.323 62.100 -0.358 0.000 1.009 92 T CB 1.655 70.199 68.868 -0.540 0.000 1.234 92 T HN 1.365 nan 8.240 nan 0.000 0.526 93 T N -1.570 112.790 114.554 -0.323 0.000 3.223 93 T HA 0.203 4.553 4.350 0.000 0.000 0.259 93 T C 0.792 175.433 174.700 -0.098 0.000 1.015 93 T CA -0.265 61.732 62.100 -0.172 0.000 0.908 93 T CB -0.576 68.228 68.868 -0.107 0.000 1.054 93 T HN 0.673 nan 8.240 nan 0.000 0.567 94 H N 1.324 120.348 119.070 -0.077 0.000 2.491 94 H HA 0.330 4.886 4.556 0.000 0.000 0.290 94 H C 2.458 177.649 175.328 -0.228 0.000 1.050 94 H CA 0.612 56.600 56.048 -0.099 0.000 1.309 94 H CB -0.502 29.262 29.762 0.003 0.000 1.392 94 H HN 0.599 nan 8.280 nan 0.000 0.554 95 A N 1.122 123.881 122.820 -0.103 0.000 1.948 95 A HA -0.209 4.111 4.320 0.000 0.000 0.220 95 A C 2.348 179.828 177.584 -0.173 0.000 1.177 95 A CA 1.734 53.658 52.037 -0.188 0.000 0.636 95 A CB -0.304 18.616 19.000 -0.134 0.000 0.815 95 A HN 0.366 nan 8.150 nan 0.000 0.449 96 E N 0.389 120.520 120.200 -0.114 0.000 2.209 96 E HA -0.172 4.179 4.350 0.000 0.000 0.196 96 E C 1.807 178.349 176.600 -0.097 0.000 0.993 96 E CA 1.039 57.386 56.400 -0.089 0.000 0.819 96 E CB -0.279 29.382 29.700 -0.064 0.000 0.745 96 E HN 0.696 nan 8.360 nan 0.000 0.477 97 L N 0.063 121.202 121.223 -0.140 0.000 2.265 97 L HA -0.110 4.231 4.340 0.000 0.000 0.215 97 L C 2.688 179.562 176.870 0.006 0.000 1.117 97 L CA 0.802 55.551 54.840 -0.151 0.000 0.782 97 L CB -0.307 41.519 42.059 -0.389 0.000 0.914 97 L HN 0.014 nan 8.230 nan 0.000 0.441 98 R N 0.054 120.488 120.500 -0.110 0.000 2.148 98 R HA -0.044 4.296 4.340 0.000 0.000 0.223 98 R C 2.201 178.494 176.300 -0.012 0.000 1.088 98 R CA 1.019 57.084 56.100 -0.057 0.000 0.985 98 R CB -0.189 29.987 30.300 -0.206 0.000 0.880 98 R HN 0.380 nan 8.270 nan 0.000 0.451 99 I N 0.482 121.031 120.570 -0.034 0.000 2.286 99 I HA -0.222 3.948 4.170 0.000 0.000 0.245 99 I C 2.306 178.427 176.117 0.007 0.000 1.104 99 I CA 1.204 62.492 61.300 -0.020 0.000 1.397 99 I CB -0.240 37.741 38.000 -0.030 0.000 1.072 99 I HN 0.107 nan 8.210 nan 0.000 0.417 100 R N 1.021 121.537 120.500 0.026 0.000 2.096 100 R HA -0.125 4.215 4.340 0.000 0.000 0.235 100 R C 2.479 178.821 176.300 0.069 0.000 1.127 100 R CA 1.450 57.581 56.100 0.053 0.000 0.968 100 R CB -0.504 29.852 30.300 0.094 0.000 0.861 100 R HN 0.355 nan 8.270 nan 0.000 0.440 101 A N 1.813 124.697 122.820 0.107 0.000 1.877 101 A HA -0.232 4.088 4.320 0.000 0.000 0.216 101 A C 2.121 179.730 177.584 0.042 0.000 1.186 101 A CA 1.616 53.713 52.037 0.101 0.000 0.620 101 A CB -0.433 18.669 19.000 0.170 0.000 0.822 101 A HN 0.253 nan 8.150 nan 0.000 0.443 102 K N -0.830 119.586 120.400 0.026 0.000 2.032 102 K HA -0.206 4.114 4.320 0.000 0.000 0.209 102 K C 2.200 178.800 176.600 0.000 0.000 1.048 102 K CA 1.382 57.670 56.287 0.003 0.000 0.927 102 K CB -0.177 32.316 32.500 -0.010 0.000 0.712 102 K HN 0.245 nan 8.250 nan 0.000 0.441 103 R N 0.016 120.517 120.500 0.002 0.000 2.139 103 R HA -0.118 4.222 4.340 0.000 0.000 0.243 103 R C 1.977 178.274 176.300 -0.005 0.000 1.145 103 R CA 1.371 57.470 56.100 -0.002 0.000 0.976 103 R CB -0.715 29.585 30.300 -0.001 0.000 0.866 103 R HN 0.326 nan 8.270 nan 0.000 0.449 104 A N -0.120 122.698 122.820 -0.003 0.000 2.251 104 A HA 0.294 4.614 4.320 0.000 0.000 0.209 104 A C 1.217 178.793 177.584 -0.014 0.000 1.187 104 A CA 0.697 52.725 52.037 -0.014 0.000 0.823 104 A CB -0.132 18.854 19.000 -0.024 0.000 0.846 104 A HN 0.401 nan 8.150 nan 0.000 0.486 105 G N -1.145 107.651 108.800 -0.007 0.000 2.176 105 G HA2 -0.174 3.786 3.960 0.000 0.000 0.252 105 G HA3 -0.174 3.786 3.960 0.000 0.000 0.252 105 G C -0.022 174.875 174.900 -0.004 0.000 1.024 105 G CA 0.299 45.396 45.100 -0.006 0.000 0.755 105 G HN 0.870 nan 8.290 nan 0.000 0.507 106 V N 0.874 120.787 119.914 -0.001 0.000 2.384 106 V HA 0.428 4.548 4.120 0.000 0.000 0.287 106 V C 0.278 176.381 176.094 0.015 0.000 1.020 106 V CA -1.287 61.015 62.300 0.004 0.000 0.850 106 V CB 1.753 33.573 31.823 -0.005 0.000 0.987 106 V HN 0.305 nan 8.190 nan 0.000 0.436 107 E N 2.960 123.172 120.200 0.020 0.000 2.373 107 E HA 0.348 4.698 4.350 0.000 0.000 0.267 107 E C 0.132 176.751 176.600 0.032 0.000 1.032 107 E CA 0.051 56.456 56.400 0.008 0.000 0.889 107 E CB 1.586 31.326 29.700 0.067 0.000 0.984 107 E HN 0.809 nan 8.360 nan 0.000 0.425 108 S N 2.128 117.802 115.700 -0.043 0.000 2.542 108 S HA 0.695 5.165 4.470 0.000 0.000 0.293 108 S C -1.085 173.454 174.600 -0.100 0.000 1.089 108 S CA -0.792 57.460 58.200 0.086 0.000 0.961 108 S CB 0.903 64.272 63.200 0.282 0.000 1.062 108 S HN 0.347 nan 8.310 nan 0.000 0.483 109 Y N 0.002 120.354 120.300 0.086 0.000 2.545 109 Y HA 0.656 5.206 4.550 0.000 0.000 0.348 109 Y C -0.492 175.558 175.900 0.249 0.000 1.002 109 Y CA -1.092 57.086 58.100 0.131 0.000 1.039 109 Y CB 2.184 40.726 38.460 0.136 0.000 1.271 109 Y HN 0.624 nan 8.280 nan 0.000 0.467 110 V N 4.689 124.762 119.914 0.265 0.000 2.448 110 V HA 0.444 4.564 4.120 0.000 0.000 0.295 110 V C -0.738 175.347 176.094 -0.014 0.000 1.025 110 V CA -0.728 61.633 62.300 0.102 0.000 0.859 110 V CB 1.556 33.304 31.823 -0.125 0.000 0.988 110 V HN 0.451 nan 8.190 nan 0.000 0.431 111 I N 4.519 125.083 120.570 -0.010 0.000 2.382 111 I HA 0.434 4.605 4.170 0.000 0.000 0.285 111 I C 0.397 176.453 176.117 -0.102 0.000 1.007 111 I CA -0.560 60.722 61.300 -0.031 0.000 1.142 111 I CB 0.877 38.899 38.000 0.037 0.000 1.289 111 I HN 0.591 nan 8.210 nan 0.000 0.453 112 H N 4.320 123.442 119.070 0.087 0.000 2.660 112 H HA 0.713 5.269 4.556 0.000 0.000 0.374 112 H C 0.044 175.406 175.328 0.056 0.000 1.291 112 H CA -0.303 55.786 56.048 0.069 0.000 1.437 112 H CB 1.609 31.407 29.762 0.060 0.000 1.509 112 H HN 0.740 nan 8.280 nan 0.000 0.614 113 A N 1.058 123.994 122.820 0.193 0.000 2.609 113 A HA 0.453 4.773 4.320 0.000 0.000 0.291 113 A C -2.767 174.882 177.584 0.109 0.000 1.096 113 A CA -1.631 50.478 52.037 0.119 0.000 0.684 113 A CB 0.815 19.866 19.000 0.084 0.000 1.282 113 A HN 0.372 nan 8.150 nan 0.000 0.412 114 P HA 0.216 nan 4.420 nan 0.000 0.262 114 P C -0.333 177.018 177.300 0.085 0.000 1.182 114 P CA 0.566 63.709 63.100 0.071 0.000 0.761 114 P CB 0.780 32.515 31.700 0.059 0.000 0.795 115 S N 2.446 118.199 115.700 0.089 0.000 2.536 115 S HA 0.343 4.813 4.470 0.000 0.000 0.298 115 S C 0.915 175.581 174.600 0.111 0.000 1.083 115 S CA -0.694 57.578 58.200 0.119 0.000 0.995 115 S CB 0.579 63.874 63.200 0.158 0.000 1.058 115 S HN 0.301 nan 8.310 nan 0.000 0.488 116 I N 4.133 124.787 120.570 0.139 0.000 2.454 116 I HA -0.005 4.166 4.170 0.000 0.000 0.254 116 I C 1.636 177.790 176.117 0.061 0.000 1.156 116 I CA 1.493 62.849 61.300 0.093 0.000 1.433 116 I CB -0.616 37.461 38.000 0.128 0.000 1.082 116 I HN 0.895 nan 8.210 nan 0.000 0.432 117 Y N 0.899 121.209 120.300 0.017 0.000 2.207 117 Y HA -0.277 4.273 4.550 0.000 0.000 0.287 117 Y C 2.666 178.468 175.900 -0.165 0.000 1.156 117 Y CA 1.867 59.937 58.100 -0.050 0.000 1.182 117 Y CB -0.481 38.026 38.460 0.078 0.000 0.979 117 Y HN 0.419 nan 8.280 nan 0.000 0.521 118 S N -1.115 114.514 115.700 -0.118 0.000 2.497 118 S HA 0.210 4.680 4.470 0.000 0.000 0.221 118 S C 2.098 176.586 174.600 -0.186 0.000 1.037 118 S CA 0.178 58.244 58.200 -0.222 0.000 0.920 118 S CB -0.566 62.577 63.200 -0.094 0.000 0.800 118 S HN 0.360 nan 8.310 nan 0.000 0.505 119 A N 2.269 125.022 122.820 -0.111 0.000 2.070 119 A HA 0.053 4.373 4.320 0.000 0.000 0.220 119 A C 2.247 179.750 177.584 -0.136 0.000 1.159 119 A CA 1.470 53.452 52.037 -0.091 0.000 0.656 119 A CB -1.203 17.773 19.000 -0.040 0.000 0.800 119 A HN 1.100 nan 8.150 nan 0.000 0.453 120 V N -2.129 117.650 119.914 -0.224 0.000 3.186 120 V HA -0.026 4.095 4.120 0.000 0.000 0.270 120 V C 2.046 178.016 176.094 -0.208 0.000 1.149 120 V CA 1.358 63.513 62.300 -0.241 0.000 1.160 120 V CB -1.764 29.819 31.823 -0.401 0.000 0.758 120 V HN 0.383 nan 8.190 nan 0.000 0.516 121 G N 0.356 109.030 108.800 -0.209 0.000 2.470 121 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 121 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 121 G C 1.438 176.242 174.900 -0.160 0.000 1.121 121 G CA 0.872 45.877 45.100 -0.158 0.000 0.766 121 G HN 0.586 nan 8.290 nan 0.000 0.553 122 I N 1.913 122.415 120.570 -0.113 0.000 2.916 122 I HA -0.114 4.056 4.170 0.000 0.000 0.267 122 I C 2.761 178.855 176.117 -0.039 0.000 1.263 122 I CA 1.522 62.788 61.300 -0.057 0.000 1.471 122 I CB 0.028 38.022 38.000 -0.010 0.000 1.089 122 I HN 0.304 nan 8.210 nan 0.000 0.468 123 T N -2.738 111.756 114.554 -0.100 0.000 3.085 123 T HA 0.137 4.487 4.350 0.000 0.000 0.263 123 T C 1.564 176.116 174.700 -0.247 0.000 1.127 123 T CA 0.657 62.727 62.100 -0.050 0.000 1.103 123 T CB 0.185 69.020 68.868 -0.054 0.000 0.921 123 T HN 0.520 nan 8.240 nan 0.000 0.510 124 G N 1.022 109.421 108.800 -0.667 0.000 2.195 124 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 124 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 124 G C -0.043 174.591 174.900 -0.443 0.000 0.984 124 G CA 0.001 44.462 45.100 -1.065 0.000 0.633 124 G HN 0.619 nan 8.290 nan 0.000 0.525 125 L N 2.252 123.313 121.223 -0.270 0.000 2.367 125 L HA 0.381 4.721 4.340 0.000 0.000 0.275 125 L C 0.691 177.578 176.870 0.029 0.000 1.129 125 L CA -1.176 53.531 54.840 -0.221 0.000 0.839 125 L CB 0.468 42.334 42.059 -0.322 0.000 1.133 125 L HN 0.114 nan 8.230 nan 0.000 0.453 126 H N 4.206 123.288 119.070 0.020 0.000 3.046 126 H HA 0.006 4.562 4.556 0.000 0.000 0.303 126 H C 1.110 176.493 175.328 0.092 0.000 1.002 126 H CA -0.215 55.830 56.048 -0.006 0.000 1.460 126 H CB 0.867 30.519 29.762 -0.183 0.000 1.493 126 H HN 0.476 nan 8.280 nan 0.000 0.559 127 I N 3.442 124.152 120.570 0.234 0.000 2.264 127 I HA -0.328 3.842 4.170 0.000 0.000 0.248 127 I C 2.253 178.485 176.117 0.191 0.000 1.111 127 I CA 1.442 62.837 61.300 0.159 0.000 1.382 127 I CB -0.927 37.051 38.000 -0.038 0.000 1.060 127 I HN 0.694 nan 8.210 nan 0.000 0.418 128 Y N 1.358 121.726 120.300 0.112 0.000 2.497 128 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 128 Y C 2.034 177.988 175.900 0.089 0.000 1.137 128 Y CA 0.835 58.976 58.100 0.068 0.000 1.285 128 Y CB -1.015 37.447 38.460 0.002 0.000 0.991 128 Y HN 0.010 nan 8.280 nan 0.000 0.556 129 K N -0.010 120.039 120.400 -0.585 0.000 2.487 129 K HA 0.081 4.401 4.320 0.000 0.000 0.192 129 K C -0.669 175.720 176.600 -0.351 0.000 1.027 129 K CA -0.160 55.771 56.287 -0.594 0.000 1.054 129 K CB -0.099 31.882 32.500 -0.865 0.000 0.824 129 K HN 0.129 nan 8.250 nan 0.000 0.510 130 F N 0.761 120.619 119.950 -0.154 0.000 2.456 130 F HA 0.165 4.692 4.527 0.000 0.000 0.358 130 F C 1.450 177.236 175.800 -0.023 0.000 1.095 130 F CA -0.275 57.694 58.000 -0.053 0.000 1.216 130 F CB 0.900 39.866 39.000 -0.057 0.000 1.125 130 F HN -0.036 nan 8.300 nan 0.000 0.549 131 G N 2.473 111.348 108.800 0.124 0.000 2.882 131 G HA2 0.206 4.167 3.960 0.000 0.000 0.164 131 G HA3 0.206 4.167 3.960 0.000 0.000 0.164 131 G C -0.624 174.382 174.900 0.178 0.000 1.429 131 G CA -0.773 44.394 45.100 0.112 0.000 1.059 131 G HN 0.536 nan 8.290 nan 0.000 0.581 132 K N -0.150 120.333 120.400 0.139 0.000 2.469 132 K HA 0.238 4.558 4.320 0.000 0.000 0.274 132 K C -0.184 176.534 176.600 0.197 0.000 0.983 132 K CA 0.086 56.467 56.287 0.156 0.000 0.974 132 K CB 0.177 32.745 32.500 0.113 0.000 0.913 132 K HN 0.307 nan 8.250 nan 0.000 0.493 133 S N 0.742 116.586 115.700 0.239 0.000 2.718 133 S HA 0.815 5.285 4.470 0.000 0.000 0.300 133 S C -0.996 173.767 174.600 0.272 0.000 1.117 133 S CA -0.712 57.660 58.200 0.287 0.000 1.002 133 S CB 1.821 65.288 63.200 0.444 0.000 1.092 133 S HN 0.791 nan 8.310 nan 0.000 0.542 134 A N 0.560 123.563 122.820 0.304 0.000 2.588 134 A HA 0.810 5.130 4.320 0.000 0.000 0.290 134 A C -1.106 176.670 177.584 0.320 0.000 1.136 134 A CA -0.729 51.477 52.037 0.282 0.000 0.681 134 A CB 1.273 20.424 19.000 0.253 0.000 1.282 134 A HN 0.578 nan 8.150 nan 0.000 0.421 135 T N 0.791 115.482 114.554 0.229 0.000 2.824 135 T HA 0.514 4.864 4.350 0.000 0.000 0.282 135 T C -0.821 173.853 174.700 -0.044 0.000 0.993 135 T CA -0.308 61.877 62.100 0.142 0.000 0.967 135 T CB 1.366 70.297 68.868 0.105 0.000 0.960 135 T HN 0.606 nan 8.240 nan 0.000 0.441 136 V N 3.317 123.070 119.914 -0.267 0.000 2.372 136 V HA 0.556 4.676 4.120 0.000 0.000 0.261 136 V C 0.588 176.446 176.094 -0.393 0.000 1.055 136 V CA -0.625 61.251 62.300 -0.707 0.000 0.930 136 V CB 0.172 31.559 31.823 -0.727 0.000 1.031 136 V HN 1.063 nan 8.190 nan 0.000 0.479 137 A N 5.048 127.743 122.820 -0.208 0.000 2.306 137 A HA 0.707 5.027 4.320 0.000 0.000 0.314 137 A C -0.670 176.872 177.584 -0.070 0.000 1.164 137 A CA -0.477 51.518 52.037 -0.070 0.000 0.822 137 A CB 0.303 19.365 19.000 0.104 0.000 1.130 137 A HN 0.643 nan 8.150 nan 0.000 0.496 138 Y N 1.854 122.132 120.300 -0.037 0.000 2.511 138 Y HA 0.252 4.802 4.550 0.000 0.000 0.332 138 Y C -1.746 174.101 175.900 -0.088 0.000 1.177 138 Y CA -0.824 57.228 58.100 -0.080 0.000 1.422 138 Y CB -0.088 38.340 38.460 -0.053 0.000 1.271 138 Y HN 0.478 nan 8.280 nan 0.000 0.550 139 P HA 0.110 nan 4.420 nan 0.000 0.271 139 P C -1.003 176.323 177.300 0.043 0.000 1.218 139 P CA -0.235 62.789 63.100 -0.127 0.000 0.780 139 P CB 0.714 32.115 31.700 -0.499 0.000 0.901 140 E N 1.530 121.814 120.200 0.140 0.000 2.244 140 E HA 0.510 4.861 4.350 0.000 0.000 0.260 140 E C 0.610 177.297 176.600 0.145 0.000 0.884 140 E CA -0.088 56.379 56.400 0.111 0.000 0.777 140 E CB 0.607 30.361 29.700 0.090 0.000 1.197 140 E HN 0.584 nan 8.360 nan 0.000 0.416 141 G N 5.028 113.883 108.800 0.092 0.000 2.596 141 G HA2 -0.390 3.570 3.960 0.000 0.000 0.304 141 G HA3 -0.390 3.570 3.960 0.000 0.000 0.304 141 G C 0.662 175.644 174.900 0.138 0.000 1.189 141 G CA 0.403 45.563 45.100 0.100 0.000 0.986 141 G HN 0.605 nan 8.290 nan 0.000 0.548 142 N N 0.374 119.176 118.700 0.169 0.000 2.336 142 N HA 0.059 4.799 4.740 0.000 0.000 0.189 142 N C 0.187 175.839 175.510 0.237 0.000 1.113 142 N CA 0.312 53.466 53.050 0.172 0.000 0.858 142 N CB 0.273 38.843 38.487 0.138 0.000 0.970 142 N HN 0.524 nan 8.380 nan 0.000 0.471 143 W N 1.033 122.382 121.300 0.082 0.000 2.331 143 W HA 0.292 4.952 4.660 0.000 0.000 0.306 143 W C -1.393 175.214 176.519 0.146 0.000 1.162 143 W CA -0.605 56.801 57.345 0.102 0.000 1.232 143 W CB 0.265 29.764 29.460 0.064 0.000 1.235 143 W HN -0.178 nan 8.180 nan 0.000 0.479 144 F N 9.042 128.802 119.950 -0.317 0.000 2.434 144 F HA 0.394 4.921 4.527 0.000 0.000 0.367 144 F C -1.992 173.633 175.800 -0.293 0.000 1.093 144 F CA -2.968 54.933 58.000 -0.165 0.000 1.085 144 F CB 0.553 39.479 39.000 -0.123 0.000 1.322 144 F HN 0.117 nan 8.300 nan 0.000 0.452 145 P HA 0.162 nan 4.420 nan 0.000 0.266 145 P C 0.247 177.672 177.300 0.208 0.000 1.195 145 P CA 0.381 63.608 63.100 0.210 0.000 0.768 145 P CB 0.750 32.689 31.700 0.397 0.000 0.838 146 T N -3.520 110.991 114.554 -0.071 0.000 3.130 146 T HA 0.019 4.369 4.350 0.000 0.000 0.288 146 T C 1.476 175.917 174.700 -0.431 0.000 0.936 146 T CA 0.407 62.263 62.100 -0.406 0.000 0.897 146 T CB -0.727 67.954 68.868 -0.312 0.000 1.178 146 T HN 0.291 nan 8.240 nan 0.000 0.543 147 S N 2.245 117.856 115.700 -0.147 0.000 2.387 147 S HA -0.264 4.206 4.470 0.000 0.000 0.230 147 S C 1.962 176.574 174.600 0.019 0.000 1.035 147 S CA 1.459 59.653 58.200 -0.012 0.000 1.014 147 S CB -1.320 61.942 63.200 0.104 0.000 0.836 147 S HN 0.824 nan 8.310 nan 0.000 0.466 148 Y N -0.014 120.364 120.300 0.129 0.000 2.333 148 Y HA -0.029 4.521 4.550 0.000 0.000 0.290 148 Y C 2.333 178.305 175.900 0.121 0.000 1.144 148 Y CA 0.542 58.709 58.100 0.112 0.000 1.228 148 Y CB -1.255 37.259 38.460 0.090 0.000 0.985 148 Y HN 0.310 nan 8.280 nan 0.000 0.542 149 Y N 1.988 122.114 120.300 -0.290 0.000 2.242 149 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 149 Y C 1.768 177.643 175.900 -0.042 0.000 1.137 149 Y CA 1.839 59.857 58.100 -0.137 0.000 1.181 149 Y CB -0.388 37.917 38.460 -0.258 0.000 0.989 149 Y HN 0.141 nan 8.280 nan 0.000 0.527 150 D N -0.602 119.872 120.400 0.124 0.000 2.178 150 D HA -0.151 4.489 4.640 0.000 0.000 0.202 150 D C 2.370 178.681 176.300 0.019 0.000 0.974 150 D CA 1.351 55.393 54.000 0.071 0.000 0.841 150 D CB -0.251 40.597 40.800 0.081 0.000 0.953 150 D HN 0.334 nan 8.370 nan 0.000 0.478 151 V N 1.506 121.451 119.914 0.051 0.000 2.295 151 V HA -0.214 3.906 4.120 0.000 0.000 0.246 151 V C 2.557 178.667 176.094 0.026 0.000 1.049 151 V CA 1.083 63.420 62.300 0.062 0.000 1.024 151 V CB -0.345 31.548 31.823 0.116 0.000 0.648 151 V HN 0.156 nan 8.190 nan 0.000 0.447 152 I N -0.135 120.436 120.570 0.002 0.000 2.163 152 I HA -0.300 3.870 4.170 0.000 0.000 0.243 152 I C 2.578 178.648 176.117 -0.078 0.000 1.085 152 I CA 1.984 63.267 61.300 -0.029 0.000 1.347 152 I CB -0.489 37.483 38.000 -0.047 0.000 1.044 152 I HN 0.272 nan 8.210 nan 0.000 0.408 153 K N 1.134 121.442 120.400 -0.152 0.000 2.009 153 K HA -0.289 4.031 4.320 0.000 0.000 0.210 153 K C 2.165 178.730 176.600 -0.058 0.000 1.049 153 K CA 2.072 58.278 56.287 -0.134 0.000 0.929 153 K CB -0.171 32.237 32.500 -0.152 0.000 0.714 153 K HN 0.298 nan 8.250 nan 0.000 0.440 154 E N 0.074 120.256 120.200 -0.031 0.000 2.085 154 E HA -0.234 4.116 4.350 0.000 0.000 0.194 154 E C 1.705 178.298 176.600 -0.011 0.000 0.994 154 E CA 1.428 57.822 56.400 -0.009 0.000 0.801 154 E CB 0.028 29.735 29.700 0.011 0.000 0.743 154 E HN 0.334 nan 8.360 nan 0.000 0.453 155 N N 0.480 119.173 118.700 -0.011 0.000 2.080 155 N HA -0.122 4.618 4.740 0.000 0.000 0.189 155 N C 1.744 177.227 175.510 -0.045 0.000 1.036 155 N CA 1.418 54.454 53.050 -0.022 0.000 0.846 155 N CB -0.627 37.852 38.487 -0.015 0.000 1.015 155 N HN 0.248 nan 8.380 nan 0.000 0.423 156 A N 1.283 124.077 122.820 -0.043 0.000 1.940 156 A HA -0.177 4.143 4.320 0.000 0.000 0.219 156 A C 2.073 179.630 177.584 -0.044 0.000 1.176 156 A CA 1.536 53.546 52.037 -0.046 0.000 0.631 156 A CB -0.607 18.369 19.000 -0.040 0.000 0.814 156 A HN 0.370 nan 8.150 nan 0.000 0.446 157 E N -0.782 119.396 120.200 -0.036 0.000 2.204 157 E HA -0.152 4.198 4.350 0.000 0.000 0.195 157 E C 1.860 178.443 176.600 -0.028 0.000 0.990 157 E CA 0.959 57.342 56.400 -0.028 0.000 0.821 157 E CB -0.056 29.632 29.700 -0.020 0.000 0.750 157 E HN 0.582 nan 8.360 nan 0.000 0.477 158 R N -0.974 119.506 120.500 -0.034 0.000 2.334 158 R HA 0.133 4.473 4.340 0.000 0.000 0.216 158 R C 0.950 177.216 176.300 -0.057 0.000 0.905 158 R CA 0.472 56.552 56.100 -0.034 0.000 1.064 158 R CB 0.791 31.076 30.300 -0.026 0.000 1.046 158 R HN 0.164 nan 8.270 nan 0.000 0.508 159 G N 1.404 110.160 108.800 -0.074 0.000 2.147 159 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 159 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 159 G C -0.015 174.763 174.900 -0.204 0.000 1.005 159 G CA -0.068 44.968 45.100 -0.107 0.000 0.713 159 G HN 0.157 nan 8.290 nan 0.000 0.515 160 L N 0.643 121.746 121.223 -0.200 0.000 2.344 160 L HA 0.575 4.915 4.340 0.000 0.000 0.272 160 L C 0.725 177.405 176.870 -0.317 0.000 1.035 160 L CA -1.468 53.181 54.840 -0.319 0.000 0.807 160 L CB 0.933 42.888 42.059 -0.173 0.000 1.237 160 L HN 0.100 nan 8.230 nan 0.000 0.442 161 H N 0.375 119.215 119.070 -0.384 0.000 2.551 161 H HA 0.303 4.859 4.556 0.000 0.000 0.358 161 H C -0.567 174.539 175.328 -0.370 0.000 1.151 161 H CA -0.335 55.379 56.048 -0.556 0.000 1.374 161 H CB 1.117 30.124 29.762 -1.258 0.000 1.473 161 H HN 0.422 nan 8.280 nan 0.000 0.574 162 T N 3.276 117.784 114.554 -0.078 0.000 2.809 162 T HA 0.230 4.580 4.350 0.000 0.000 0.284 162 T C -0.035 174.743 174.700 0.130 0.000 0.992 162 T CA -0.690 61.446 62.100 0.060 0.000 0.957 162 T CB 1.054 69.956 68.868 0.057 0.000 0.942 162 T HN 0.213 nan 8.240 nan 0.000 0.439 163 L N 5.079 126.442 121.223 0.234 0.000 2.276 163 L HA 0.567 4.907 4.340 0.000 0.000 0.286 163 L C -1.151 175.681 176.870 -0.063 0.000 1.061 163 L CA -0.298 54.597 54.840 0.092 0.000 0.807 163 L CB 0.243 42.292 42.059 -0.016 0.000 1.177 163 L HN 0.598 nan 8.230 nan 0.000 0.429 164 L N 6.463 127.617 121.223 -0.116 0.000 2.318 164 L HA 0.409 4.749 4.340 0.000 0.000 0.277 164 L C -0.675 176.117 176.870 -0.130 0.000 1.008 164 L CA -0.442 54.351 54.840 -0.077 0.000 0.846 164 L CB 0.657 42.686 42.059 -0.049 0.000 1.220 164 L HN 0.463 nan 8.230 nan 0.000 0.423 165 F N 3.386 123.342 119.950 0.011 0.000 2.471 165 F HA 0.269 4.796 4.527 0.000 0.000 0.353 165 F C 0.518 176.286 175.800 -0.053 0.000 1.113 165 F CA -0.004 57.995 58.000 -0.001 0.000 1.262 165 F CB 0.523 39.529 39.000 0.010 0.000 1.146 165 F HN 0.217 nan 8.300 nan 0.000 0.578 166 L N 2.073 123.369 121.223 0.122 0.000 2.334 166 L HA 0.336 4.676 4.340 0.000 0.000 0.275 166 L C -0.000 176.864 176.870 -0.010 0.000 1.036 166 L CA -1.154 53.679 54.840 -0.012 0.000 0.807 166 L CB 1.146 43.192 42.059 -0.023 0.000 1.231 166 L HN 0.485 nan 8.230 nan 0.000 0.438 167 D N 1.841 122.154 120.400 -0.145 0.000 2.390 167 D HA 0.302 4.942 4.640 0.000 0.000 0.236 167 D C -0.728 175.598 176.300 0.043 0.000 1.189 167 D CA 0.436 54.376 54.000 -0.100 0.000 0.887 167 D CB 1.089 41.720 40.800 -0.282 0.000 1.198 167 D HN 0.399 nan 8.370 nan 0.000 0.444 168 I N 0.847 121.500 120.570 0.139 0.000 2.692 168 I HA 0.263 4.434 4.170 0.000 0.000 0.293 168 I C -1.401 174.817 176.117 0.168 0.000 1.200 168 I CA -0.714 60.713 61.300 0.212 0.000 1.036 168 I CB 1.451 39.616 38.000 0.275 0.000 1.258 168 I HN 0.071 nan 8.210 nan 0.000 0.421 169 K N 6.666 127.118 120.400 0.086 0.000 2.624 169 K HA 0.404 4.725 4.320 0.000 0.000 0.200 169 K C 0.499 177.089 176.600 -0.017 0.000 1.036 169 K CA -0.177 56.128 56.287 0.030 0.000 1.029 169 K CB 1.661 34.145 32.500 -0.026 0.000 1.317 169 K HN 0.782 nan 8.250 nan 0.000 0.555 170 A N 2.250 125.130 122.820 0.100 0.000 1.884 170 A HA -0.283 4.037 4.320 0.000 0.000 0.219 170 A C 2.081 179.713 177.584 0.080 0.000 1.197 170 A CA 1.901 54.034 52.037 0.160 0.000 0.637 170 A CB -0.161 19.004 19.000 0.276 0.000 0.827 170 A HN 0.423 nan 8.150 nan 0.000 0.450 171 K N 0.103 120.533 120.400 0.050 0.000 2.009 171 K HA -0.103 4.217 4.320 0.000 0.000 0.210 171 K C 1.766 178.357 176.600 -0.015 0.000 1.049 171 K CA 1.697 57.998 56.287 0.023 0.000 0.929 171 K CB -0.131 32.372 32.500 0.004 0.000 0.714 171 K HN 0.411 nan 8.250 nan 0.000 0.440 172 K N 0.574 120.941 120.400 -0.055 0.000 2.555 172 K HA 0.045 4.365 4.320 0.000 0.000 0.193 172 K C -0.099 176.415 176.600 -0.143 0.000 1.032 172 K CA 0.233 56.465 56.287 -0.092 0.000 1.004 172 K CB 0.012 32.443 32.500 -0.115 0.000 0.804 172 K HN 0.206 nan 8.250 nan 0.000 0.496 173 R N 0.066 120.458 120.500 -0.179 0.000 3.525 173 R HA -0.142 4.198 4.340 0.000 0.000 0.276 173 R C -0.507 175.390 176.300 -0.673 0.000 1.116 173 R CA 0.547 56.456 56.100 -0.317 0.000 0.745 173 R CB -1.962 28.282 30.300 -0.093 0.000 1.185 173 R HN 0.245 nan 8.270 nan 0.000 0.454 174 M N 0.798 120.002 119.600 -0.659 0.000 2.180 174 M HA 0.343 4.823 4.480 0.000 0.000 0.350 174 M C -0.886 175.066 176.300 -0.580 0.000 1.125 174 M CA -0.321 54.672 55.300 -0.511 0.000 1.031 174 M CB 1.235 33.690 32.600 -0.242 0.000 1.623 174 M HN -0.056 nan 8.290 nan 0.000 0.451 175 Y N 2.698 123.068 120.300 0.117 0.000 2.326 175 Y HA 0.422 4.972 4.550 0.000 0.000 0.329 175 Y C 0.021 175.965 175.900 0.074 0.000 0.973 175 Y CA -1.036 57.117 58.100 0.088 0.000 1.162 175 Y CB 1.284 39.758 38.460 0.024 0.000 1.147 175 Y HN 0.648 nan 8.280 nan 0.000 0.456 176 M N 4.504 124.199 119.600 0.159 0.000 2.269 176 M HA 0.129 4.609 4.480 0.000 0.000 0.350 176 M C 0.156 176.453 176.300 -0.004 0.000 1.429 176 M CA 0.342 55.645 55.300 0.005 0.000 1.063 176 M CB 0.394 32.787 32.600 -0.346 0.000 1.841 176 M HN 0.889 nan 8.290 nan 0.000 0.455 177 T N 2.392 116.964 114.554 0.029 0.000 2.874 177 T HA 0.561 4.911 4.350 0.000 0.000 0.281 177 T C 1.052 175.879 174.700 0.211 0.000 0.994 177 T CA -0.433 61.710 62.100 0.072 0.000 1.015 177 T CB 1.417 70.379 68.868 0.158 0.000 1.028 177 T HN 0.747 nan 8.240 nan 0.000 0.523 178 A N 1.689 124.763 122.820 0.423 0.000 1.972 178 A HA -0.111 4.209 4.320 0.000 0.000 0.219 178 A C 2.099 179.815 177.584 0.219 0.000 1.169 178 A CA 1.779 53.930 52.037 0.191 0.000 0.635 178 A CB -1.286 17.684 19.000 -0.051 0.000 0.810 178 A HN 0.908 nan 8.150 nan 0.000 0.446 179 N N 0.285 119.186 118.700 0.333 0.000 2.084 179 N HA -0.143 4.597 4.740 0.000 0.000 0.190 179 N C 1.615 177.238 175.510 0.189 0.000 1.030 179 N CA 1.716 54.936 53.050 0.283 0.000 0.849 179 N CB -0.331 38.317 38.487 0.268 0.000 1.012 179 N HN 0.660 nan 8.380 nan 0.000 0.423 180 E N 0.384 120.676 120.200 0.154 0.000 2.110 180 E HA -0.107 4.243 4.350 0.000 0.000 0.193 180 E C 1.988 178.620 176.600 0.054 0.000 0.988 180 E CA 0.980 57.448 56.400 0.112 0.000 0.804 180 E CB -0.147 29.622 29.700 0.116 0.000 0.745 180 E HN 0.439 nan 8.360 nan 0.000 0.458 181 A N 1.169 123.994 122.820 0.008 0.000 1.902 181 A HA -0.179 4.141 4.320 0.000 0.000 0.217 181 A C 2.166 179.725 177.584 -0.043 0.000 1.181 181 A CA 1.290 53.279 52.037 -0.080 0.000 0.623 181 A CB -0.411 18.522 19.000 -0.112 0.000 0.818 181 A HN 0.129 nan 8.150 nan 0.000 0.443 182 M N -0.780 118.861 119.600 0.069 0.000 2.117 182 M HA -0.142 4.338 4.480 0.000 0.000 0.262 182 M C 2.066 178.489 176.300 0.205 0.000 1.065 182 M CA 1.337 56.746 55.300 0.181 0.000 1.114 182 M CB -0.431 32.371 32.600 0.337 0.000 1.361 182 M HN 0.378 nan 8.290 nan 0.000 0.408 183 E N 0.635 120.942 120.200 0.178 0.000 2.085 183 E HA -0.166 4.184 4.350 0.000 0.000 0.194 183 E C 2.089 178.801 176.600 0.187 0.000 0.994 183 E CA 1.274 57.784 56.400 0.182 0.000 0.801 183 E CB -0.469 29.325 29.700 0.157 0.000 0.743 183 E HN 0.543 nan 8.360 nan 0.000 0.453 184 L N 0.459 121.781 121.223 0.165 0.000 2.017 184 L HA -0.188 4.152 4.340 0.000 0.000 0.208 184 L C 2.691 179.725 176.870 0.274 0.000 1.073 184 L CA 0.830 55.827 54.840 0.261 0.000 0.745 184 L CB -0.458 41.712 42.059 0.185 0.000 0.894 184 L HN 0.103 nan 8.230 nan 0.000 0.432 185 L N -0.572 120.719 121.223 0.113 0.000 2.042 185 L HA -0.257 4.083 4.340 0.000 0.000 0.210 185 L C 2.510 179.484 176.870 0.172 0.000 1.076 185 L CA 1.235 56.074 54.840 -0.002 0.000 0.749 185 L CB -0.377 41.160 42.059 -0.870 0.000 0.893 185 L HN 0.267 nan 8.230 nan 0.000 0.432 186 L N -0.611 120.779 121.223 0.278 0.000 2.083 186 L HA -0.234 4.106 4.340 0.000 0.000 0.209 186 L C 2.587 179.559 176.870 0.170 0.000 1.083 186 L CA 1.322 56.355 54.840 0.323 0.000 0.752 186 L CB -0.426 41.809 42.059 0.294 0.000 0.899 186 L HN 0.237 nan 8.230 nan 0.000 0.433 187 K N -0.520 119.961 120.400 0.135 0.000 2.097 187 K HA -0.099 4.221 4.320 0.000 0.000 0.205 187 K C 2.013 178.539 176.600 -0.124 0.000 1.050 187 K CA 0.995 57.302 56.287 0.033 0.000 0.938 187 K CB -0.072 32.493 32.500 0.109 0.000 0.718 187 K HN 0.126 nan 8.250 nan 0.000 0.442 188 V N 1.381 121.221 119.914 -0.123 0.000 2.427 188 V HA -0.201 3.919 4.120 0.000 0.000 0.248 188 V C 2.271 178.104 176.094 -0.435 0.000 1.051 188 V CA 1.805 63.885 62.300 -0.367 0.000 1.048 188 V CB -0.363 31.237 31.823 -0.372 0.000 0.666 188 V HN 0.320 nan 8.190 nan 0.000 0.456 189 E N 1.000 121.119 120.200 -0.134 0.000 2.058 189 E HA -0.244 4.106 4.350 0.000 0.000 0.194 189 E C 1.825 178.400 176.600 -0.040 0.000 0.997 189 E CA 1.805 58.224 56.400 0.031 0.000 0.801 189 E CB -0.415 29.461 29.700 0.293 0.000 0.746 189 E HN 0.572 nan 8.360 nan 0.000 0.450 190 D N -0.584 119.793 120.400 -0.037 0.000 2.218 190 D HA -0.145 4.496 4.640 0.000 0.000 0.204 190 D C 1.741 177.978 176.300 -0.105 0.000 0.976 190 D CA 1.031 55.003 54.000 -0.047 0.000 0.853 190 D CB -0.102 40.680 40.800 -0.031 0.000 0.939 190 D HN 0.274 nan 8.370 nan 0.000 0.481 191 M N 0.384 119.871 119.600 -0.187 0.000 2.287 191 M HA 0.002 4.482 4.480 0.000 0.000 0.266 191 M C 1.601 177.770 176.300 -0.218 0.000 1.079 191 M CA 1.445 56.610 55.300 -0.226 0.000 1.146 191 M CB 0.292 32.694 32.600 -0.331 0.000 1.374 191 M HN -0.258 nan 8.290 nan 0.000 0.435 192 K N -0.682 119.552 120.400 -0.278 0.000 2.308 192 K HA 0.106 4.426 4.320 0.000 0.000 0.197 192 K C 0.064 176.621 176.600 -0.073 0.000 1.049 192 K CA 0.087 56.242 56.287 -0.221 0.000 0.991 192 K CB 0.492 32.751 32.500 -0.402 0.000 0.836 192 K HN 0.009 nan 8.250 nan 0.000 0.500 193 K N -0.385 119.996 120.400 -0.033 0.000 3.129 193 K HA -0.162 4.158 4.320 0.000 0.000 0.273 193 K C 0.709 177.363 176.600 0.090 0.000 1.123 193 K CA 0.739 57.046 56.287 0.034 0.000 0.800 193 K CB -2.353 30.149 32.500 0.003 0.000 1.238 193 K HN 0.529 nan 8.250 nan 0.000 0.492 194 G N 0.038 108.958 108.800 0.199 0.000 2.712 194 G HA2 0.208 4.168 3.960 0.000 0.000 0.212 194 G HA3 0.208 4.168 3.960 0.000 0.000 0.212 194 G C 1.129 176.109 174.900 0.132 0.000 1.142 194 G CA 0.897 46.116 45.100 0.199 0.000 0.789 194 G HN 0.893 nan 8.290 nan 0.000 0.535 195 G N -0.774 108.115 108.800 0.148 0.000 2.160 195 G HA2 -0.291 3.669 3.960 0.000 0.000 0.251 195 G HA3 -0.291 3.669 3.960 0.000 0.000 0.251 195 G C 0.989 175.926 174.900 0.062 0.000 1.008 195 G CA 0.513 45.665 45.100 0.086 0.000 0.724 195 G HN 0.502 nan 8.290 nan 0.000 0.514 196 V N -1.461 118.499 119.914 0.077 0.000 2.599 196 V HA 0.395 4.515 4.120 0.000 0.000 0.245 196 V C 0.848 176.995 176.094 0.089 0.000 1.046 196 V CA 1.789 64.059 62.300 -0.051 0.000 1.065 196 V CB 0.010 31.553 31.823 -0.466 0.000 0.703 196 V HN 0.459 nan 8.190 nan 0.000 0.464 197 F N 1.169 121.145 119.950 0.044 0.000 2.659 197 F HA 0.568 5.095 4.527 0.000 0.000 0.342 197 F C -0.004 175.864 175.800 0.114 0.000 1.168 197 F CA -0.364 57.689 58.000 0.088 0.000 1.003 197 F CB 1.428 40.517 39.000 0.148 0.000 1.267 197 F HN 0.070 nan 8.300 nan 0.000 0.463 198 T N 0.291 114.716 114.554 -0.215 0.000 2.742 198 T HA 0.305 4.655 4.350 0.000 0.000 0.282 198 T C 0.469 175.045 174.700 -0.208 0.000 1.025 198 T CA -0.678 61.360 62.100 -0.104 0.000 1.020 198 T CB 1.470 70.312 68.868 -0.043 0.000 1.317 198 T HN 0.275 nan 8.240 nan 0.000 0.538 199 D N 0.451 120.800 120.400 -0.085 0.000 2.221 199 D HA -0.053 4.587 4.640 0.000 0.000 0.204 199 D C 0.982 177.228 176.300 -0.089 0.000 0.982 199 D CA 1.097 55.059 54.000 -0.065 0.000 0.857 199 D CB -0.058 40.728 40.800 -0.024 0.000 0.934 199 D HN 0.547 nan 8.370 nan 0.000 0.475 200 D N -0.154 120.170 120.400 -0.127 0.000 2.339 200 D HA 0.002 4.643 4.640 0.000 0.000 0.217 200 D C 0.164 176.425 176.300 -0.065 0.000 1.050 200 D CA 0.230 54.128 54.000 -0.169 0.000 0.856 200 D CB 0.238 40.918 40.800 -0.200 0.000 0.922 200 D HN 0.030 nan 8.370 nan 0.000 0.518 201 T N 1.659 116.138 114.554 -0.125 0.000 2.901 201 T HA 0.157 4.507 4.350 0.000 0.000 0.301 201 T C 0.217 174.910 174.700 -0.011 0.000 1.012 201 T CA -0.460 61.557 62.100 -0.138 0.000 1.135 201 T CB 1.248 69.854 68.868 -0.438 0.000 0.936 201 T HN -0.044 nan 8.240 nan 0.000 0.539 202 L N 6.263 127.509 121.223 0.037 0.000 2.331 202 L HA 0.608 4.949 4.340 0.000 0.000 0.278 202 L C -0.294 176.541 176.870 -0.059 0.000 1.106 202 L CA -0.132 54.694 54.840 -0.025 0.000 0.824 202 L CB 0.415 42.441 42.059 -0.054 0.000 1.142 202 L HN 0.518 nan 8.230 nan 0.000 0.443 203 V N 3.115 122.989 119.914 -0.068 0.000 3.102 203 V HA 0.837 4.958 4.120 0.000 0.000 0.312 203 V C -0.902 175.144 176.094 -0.080 0.000 1.135 203 V CA -0.783 61.498 62.300 -0.031 0.000 1.022 203 V CB 1.955 33.813 31.823 0.059 0.000 1.056 203 V HN 0.508 nan 8.190 nan 0.000 0.436 204 V N 1.531 121.391 119.914 -0.090 0.000 2.709 204 V HA 0.696 4.816 4.120 0.000 0.000 0.308 204 V C -0.536 175.454 176.094 -0.173 0.000 1.062 204 V CA -0.498 61.726 62.300 -0.126 0.000 0.901 204 V CB 1.909 33.660 31.823 -0.119 0.000 1.003 204 V HN 0.841 nan 8.190 nan 0.000 0.425 205 V N 5.215 124.968 119.914 -0.267 0.000 2.540 205 V HA 0.584 4.704 4.120 0.000 0.000 0.302 205 V C -0.838 175.066 176.094 -0.317 0.000 1.035 205 V CA -0.629 61.420 62.300 -0.417 0.000 0.873 205 V CB 1.845 33.087 31.823 -0.968 0.000 0.992 205 V HN 0.656 nan 8.190 nan 0.000 0.428 206 L N 4.786 125.858 121.223 -0.253 0.000 2.372 206 L HA 0.921 5.262 4.340 0.000 0.000 0.274 206 L C -0.144 176.631 176.870 -0.158 0.000 0.988 206 L CA -0.327 54.413 54.840 -0.167 0.000 0.833 206 L CB 1.258 43.251 42.059 -0.109 0.000 1.236 206 L HN 0.760 nan 8.230 nan 0.000 0.410 207 A N 4.466 127.195 122.820 -0.152 0.000 2.331 207 A HA 0.788 5.108 4.320 0.000 0.000 0.320 207 A C 0.166 177.746 177.584 -0.008 0.000 1.138 207 A CA -0.581 51.412 52.037 -0.072 0.000 0.790 207 A CB 0.620 19.502 19.000 -0.196 0.000 1.206 207 A HN 0.801 nan 8.150 nan 0.000 0.470 208 R N -0.315 120.222 120.500 0.062 0.000 3.336 208 R HA -0.182 4.158 4.340 0.000 0.000 0.260 208 R C 0.495 176.728 176.300 -0.112 0.000 1.032 208 R CA 0.484 56.593 56.100 0.015 0.000 0.693 208 R CB -2.268 28.012 30.300 -0.032 0.000 1.134 208 R HN 1.400 nan 8.270 nan 0.000 0.433 209 A N 0.094 122.891 122.820 -0.038 0.000 2.520 209 A HA 0.439 4.759 4.320 0.000 0.000 0.235 209 A C 1.719 179.274 177.584 -0.048 0.000 1.065 209 A CA 1.062 53.067 52.037 -0.054 0.000 0.764 209 A CB 0.181 19.170 19.000 -0.019 0.000 1.002 209 A HN 1.047 nan 8.150 nan 0.000 0.502 210 G N 0.405 109.164 108.800 -0.067 0.000 2.308 210 G HA2 -0.183 3.777 3.960 0.000 0.000 0.221 210 G HA3 -0.183 3.777 3.960 0.000 0.000 0.221 210 G C 0.838 175.663 174.900 -0.124 0.000 1.032 210 G CA 0.793 45.885 45.100 -0.013 0.000 0.623 210 G HN 2.181 nan 8.290 nan 0.000 0.506 211 S N 0.621 116.029 115.700 -0.487 0.000 2.608 211 S HA 0.587 5.057 4.470 0.000 0.000 0.261 211 S C 1.419 175.859 174.600 -0.266 0.000 1.314 211 S CA 0.224 58.012 58.200 -0.687 0.000 0.992 211 S CB 1.272 63.741 63.200 -1.217 0.000 0.935 211 S HN 0.477 nan 8.310 nan 0.000 0.564 212 L N 0.803 121.929 121.223 -0.162 0.000 2.217 212 L HA 0.171 4.511 4.340 0.000 0.000 0.211 212 L C 0.866 177.685 176.870 -0.085 0.000 1.107 212 L CA 1.203 55.994 54.840 -0.081 0.000 0.783 212 L CB -0.790 41.247 42.059 -0.035 0.000 0.919 212 L HN 0.673 nan 8.230 nan 0.000 0.442 213 N N 0.508 119.140 118.700 -0.113 0.000 2.886 213 N HA 0.250 4.990 4.740 0.000 0.000 0.285 213 N C -2.444 173.003 175.510 -0.105 0.000 1.706 213 N CA -0.806 52.193 53.050 -0.084 0.000 0.904 213 N CB 0.942 39.397 38.487 -0.053 0.000 1.224 213 N HN 0.129 nan 8.380 nan 0.000 0.488 214 P HA 0.115 nan 4.420 nan 0.000 0.274 214 P C -0.168 177.095 177.300 -0.061 0.000 1.246 214 P CA 0.018 63.051 63.100 -0.112 0.000 0.795 214 P CB 0.954 32.587 31.700 -0.110 0.000 1.006 215 T N 2.198 116.723 114.554 -0.048 0.000 2.743 215 T HA 0.442 4.792 4.350 0.000 0.000 0.293 215 T C 0.293 174.966 174.700 -0.046 0.000 0.945 215 T CA -0.073 62.016 62.100 -0.019 0.000 1.030 215 T CB -0.337 68.546 68.868 0.025 0.000 0.912 215 T HN 0.211 nan 8.240 nan 0.000 0.483 216 I N 4.581 125.134 120.570 -0.028 0.000 2.420 216 I HA 0.462 4.632 4.170 0.000 0.000 0.282 216 I C 0.037 176.141 176.117 -0.023 0.000 1.019 216 I CA -0.824 60.453 61.300 -0.037 0.000 1.130 216 I CB 0.929 38.927 38.000 -0.003 0.000 1.262 216 I HN 0.233 nan 8.210 nan 0.000 0.454 217 R N 4.530 125.000 120.500 -0.050 0.000 2.686 217 R HA 0.870 5.210 4.340 0.000 0.000 0.283 217 R C -1.168 175.100 176.300 -0.055 0.000 0.978 217 R CA -0.944 55.153 56.100 -0.006 0.000 0.897 217 R CB 2.637 33.023 30.300 0.144 0.000 1.192 217 R HN 0.683 nan 8.270 nan 0.000 0.457 218 A N 0.665 123.457 122.820 -0.048 0.000 2.414 218 A HA 0.914 5.234 4.320 0.000 0.000 0.306 218 A C -0.466 177.043 177.584 -0.124 0.000 1.054 218 A CA -0.213 51.769 52.037 -0.092 0.000 0.724 218 A CB 2.217 21.157 19.000 -0.100 0.000 1.267 218 A HN 0.811 nan 8.150 nan 0.000 0.418 219 G N -0.280 108.412 108.800 -0.181 0.000 2.320 219 G HA2 0.474 4.434 3.960 0.000 0.000 0.296 219 G HA3 0.474 4.434 3.960 0.000 0.000 0.296 219 G C -1.761 172.963 174.900 -0.294 0.000 1.306 219 G CA -0.740 44.176 45.100 -0.306 0.000 0.836 219 G HN 0.637 nan 8.290 nan 0.000 0.517 220 Y N 0.013 120.307 120.300 -0.010 0.000 2.346 220 Y HA 0.355 4.905 4.550 0.000 0.000 0.330 220 Y C 2.032 177.920 175.900 -0.019 0.000 1.178 220 Y CA -0.205 57.873 58.100 -0.037 0.000 1.331 220 Y CB 1.196 39.633 38.460 -0.039 0.000 1.253 220 Y HN 0.219 nan 8.280 nan 0.000 0.529 221 V N 2.734 122.705 119.914 0.095 0.000 2.317 221 V HA -0.387 3.733 4.120 0.000 0.000 0.251 221 V C 2.175 178.332 176.094 0.104 0.000 1.065 221 V CA 2.541 64.878 62.300 0.061 0.000 1.049 221 V CB -0.631 31.133 31.823 -0.099 0.000 0.651 221 V HN 0.917 nan 8.190 nan 0.000 0.450 222 K N -0.046 120.407 120.400 0.088 0.000 2.152 222 K HA -0.237 4.083 4.320 0.000 0.000 0.206 222 K C 1.441 178.096 176.600 0.092 0.000 1.048 222 K CA 2.142 58.476 56.287 0.077 0.000 0.933 222 K CB -0.376 32.150 32.500 0.043 0.000 0.721 222 K HN 0.455 nan 8.250 nan 0.000 0.447 223 D N 0.494 120.967 120.400 0.121 0.000 2.277 223 D HA 0.009 4.649 4.640 0.000 0.000 0.209 223 D C 1.761 178.119 176.300 0.095 0.000 0.970 223 D CA 0.633 54.693 54.000 0.100 0.000 0.874 223 D CB 0.155 41.023 40.800 0.114 0.000 0.982 223 D HN 0.138 nan 8.370 nan 0.000 0.504 224 L N 0.861 122.169 121.223 0.142 0.000 2.446 224 L HA 0.168 4.508 4.340 0.000 0.000 0.219 224 L C 2.158 179.177 176.870 0.249 0.000 1.116 224 L CA 0.283 55.258 54.840 0.225 0.000 0.844 224 L CB -0.195 42.071 42.059 0.345 0.000 0.970 224 L HN -0.053 nan 8.230 nan 0.000 0.457 225 I N -0.373 120.315 120.570 0.196 0.000 2.423 225 I HA -0.286 3.884 4.170 0.000 0.000 0.254 225 I C 1.832 178.034 176.117 0.142 0.000 1.151 225 I CA 1.421 62.842 61.300 0.202 0.000 1.421 225 I CB 0.070 38.177 38.000 0.178 0.000 1.079 225 I HN 0.236 nan 8.210 nan 0.000 0.431 226 R N 0.040 120.580 120.500 0.066 0.000 2.509 226 R HA 0.183 4.523 4.340 0.000 0.000 0.300 226 R C 0.191 176.437 176.300 -0.090 0.000 0.985 226 R CA -0.183 55.924 56.100 0.013 0.000 1.092 226 R CB 0.268 30.580 30.300 0.020 0.000 1.237 226 R HN 0.334 nan 8.270 nan 0.000 0.546 227 E N 1.635 121.709 120.200 -0.210 0.000 2.343 227 E HA -0.023 4.327 4.350 0.000 0.000 0.269 227 E C -0.856 175.293 176.600 -0.752 0.000 1.047 227 E CA -0.368 55.750 56.400 -0.469 0.000 0.874 227 E CB 0.844 30.196 29.700 -0.580 0.000 1.033 227 E HN -0.116 nan 8.360 nan 0.000 0.409 228 D N 3.606 123.695 120.400 -0.519 0.000 2.339 228 D HA 0.054 4.694 4.640 0.000 0.000 0.241 228 D C -0.537 175.515 176.300 -0.414 0.000 1.183 228 D CA -0.185 53.605 54.000 -0.350 0.000 0.859 228 D CB 0.182 40.899 40.800 -0.139 0.000 1.067 228 D HN 0.343 nan 8.370 nan 0.000 0.484 229 F N 2.292 122.263 119.950 0.035 0.000 2.641 229 F HA 0.365 4.892 4.527 0.000 0.000 0.302 229 F C 1.683 177.481 175.800 -0.004 0.000 1.098 229 F CA 0.276 58.235 58.000 -0.068 0.000 1.318 229 F CB -0.048 38.777 39.000 -0.292 0.000 1.035 229 F HN 0.576 nan 8.300 nan 0.000 0.551 230 G N 0.237 109.160 108.800 0.205 0.000 2.760 230 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 230 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 230 G C -0.786 174.314 174.900 0.333 0.000 1.359 230 G CA -1.029 44.195 45.100 0.208 0.000 0.861 230 G HN 0.054 nan 8.290 nan 0.000 0.541 231 D N 2.148 122.687 120.400 0.231 0.000 2.378 231 D HA 0.393 5.033 4.640 0.000 0.000 0.238 231 D C -1.227 175.209 176.300 0.226 0.000 1.180 231 D CA 0.127 54.242 54.000 0.192 0.000 0.895 231 D CB 0.496 41.374 40.800 0.130 0.000 1.192 231 D HN 0.381 nan 8.370 nan 0.000 0.438 232 P HA 0.197 nan 4.420 nan 0.000 0.275 232 P C -2.587 174.725 177.300 0.020 0.000 1.266 232 P CA -1.043 62.018 63.100 -0.064 0.000 0.793 232 P CB -0.120 31.504 31.700 -0.126 0.000 1.074 233 P HA 0.265 nan 4.420 nan 0.000 0.279 233 P C -0.725 176.729 177.300 0.256 0.000 1.252 233 P CA 0.059 63.190 63.100 0.051 0.000 0.811 233 P CB 0.924 32.647 31.700 0.037 0.000 1.035 234 H N -0.207 118.889 119.070 0.043 0.000 2.797 234 H HA 0.680 5.236 4.556 0.000 0.000 0.372 234 H C -0.636 174.680 175.328 -0.019 0.000 1.168 234 H CA -0.979 55.072 56.048 0.004 0.000 1.163 234 H CB 2.553 32.321 29.762 0.009 0.000 1.778 234 H HN 0.299 nan 8.280 nan 0.000 0.551 235 I N 2.118 122.719 120.570 0.050 0.000 2.686 235 I HA 0.222 4.392 4.170 0.000 0.000 0.295 235 I C -1.758 174.307 176.117 -0.087 0.000 1.114 235 I CA -0.921 60.361 61.300 -0.031 0.000 1.038 235 I CB 2.232 40.185 38.000 -0.079 0.000 1.238 235 I HN 0.325 nan 8.210 nan 0.000 0.420 236 L N 7.923 129.096 121.223 -0.084 0.000 2.346 236 L HA 0.692 5.032 4.340 0.000 0.000 0.274 236 L C -1.432 175.407 176.870 -0.052 0.000 1.007 236 L CA -0.167 54.625 54.840 -0.080 0.000 0.818 236 L CB 1.589 43.618 42.059 -0.050 0.000 1.284 236 L HN 0.429 nan 8.230 nan 0.000 0.424 237 I N 4.835 125.383 120.570 -0.035 0.000 2.545 237 I HA 0.426 4.596 4.170 0.000 0.000 0.292 237 I C -1.029 175.086 176.117 -0.004 0.000 1.040 237 I CA -0.928 60.370 61.300 -0.004 0.000 1.068 237 I CB 2.223 40.225 38.000 0.004 0.000 1.251 237 I HN 0.206 nan 8.210 nan 0.000 0.424 238 V N 7.563 127.486 119.914 0.015 0.000 2.293 238 V HA 0.308 4.428 4.120 0.000 0.000 0.275 238 V C -2.261 173.812 176.094 -0.035 0.000 1.021 238 V CA -1.732 60.592 62.300 0.040 0.000 0.815 238 V CB 1.079 32.982 31.823 0.133 0.000 1.025 238 V HN 0.534 nan 8.190 nan 0.000 0.448 239 P HA 0.262 nan 4.420 nan 0.000 0.272 239 P C 0.494 177.839 177.300 0.076 0.000 1.223 239 P CA 0.318 63.366 63.100 -0.088 0.000 0.784 239 P CB 0.877 32.434 31.700 -0.240 0.000 0.923 240 G N 1.163 110.115 108.800 0.254 0.000 2.574 240 G HA2 0.238 4.198 3.960 0.000 0.000 0.248 240 G HA3 0.238 4.198 3.960 0.000 0.000 0.248 240 G C -0.586 174.329 174.900 0.026 0.000 1.422 240 G CA -0.578 44.533 45.100 0.018 0.000 1.051 240 G HN 0.423 nan 8.290 nan 0.000 0.560 241 K N -0.012 120.367 120.400 -0.035 0.000 2.451 241 K HA 0.166 4.486 4.320 0.000 0.000 0.280 241 K C -0.092 176.511 176.600 0.005 0.000 1.020 241 K CA -0.005 56.266 56.287 -0.027 0.000 1.008 241 K CB 0.041 32.505 32.500 -0.059 0.000 0.917 241 K HN 0.196 nan 8.250 nan 0.000 0.478 242 L N 4.079 125.309 121.223 0.013 0.000 2.350 242 L HA 0.208 4.548 4.340 0.000 0.000 0.275 242 L C 0.328 177.203 176.870 0.008 0.000 1.099 242 L CA -0.713 54.150 54.840 0.038 0.000 0.808 242 L CB 0.676 42.735 42.059 0.000 0.000 1.149 242 L HN 0.647 nan 8.230 nan 0.000 0.442 243 H N 0.991 120.041 119.070 -0.035 0.000 2.547 243 H HA 0.207 4.763 4.556 0.000 0.000 0.362 243 H C 1.039 176.363 175.328 -0.008 0.000 1.181 243 H CA -0.029 56.023 56.048 0.005 0.000 1.376 243 H CB 1.205 31.002 29.762 0.058 0.000 1.488 243 H HN 0.482 nan 8.280 nan 0.000 0.583 244 I N 0.939 121.583 120.570 0.123 0.000 2.208 244 I HA -0.264 3.906 4.170 0.000 0.000 0.245 244 I C 2.298 178.464 176.117 0.081 0.000 1.097 244 I CA 1.152 62.498 61.300 0.076 0.000 1.363 244 I CB -0.147 37.892 38.000 0.066 0.000 1.051 244 I HN 0.412 nan 8.210 nan 0.000 0.413 245 V N 0.812 120.797 119.914 0.117 0.000 2.626 245 V HA -0.243 3.877 4.120 0.000 0.000 0.252 245 V C 2.231 178.352 176.094 0.044 0.000 1.067 245 V CA 1.939 64.298 62.300 0.099 0.000 1.081 245 V CB -0.318 31.594 31.823 0.149 0.000 0.686 245 V HN 0.433 nan 8.190 nan 0.000 0.468 246 E N 0.276 120.448 120.200 -0.047 0.000 2.047 246 E HA -0.136 4.214 4.350 0.000 0.000 0.191 246 E C 2.329 178.915 176.600 -0.023 0.000 0.987 246 E CA 1.259 57.582 56.400 -0.129 0.000 0.799 246 E CB -0.385 29.177 29.700 -0.229 0.000 0.752 246 E HN 0.677 nan 8.360 nan 0.000 0.449 247 A N 1.618 124.434 122.820 -0.007 0.000 1.908 247 A HA -0.259 4.061 4.320 0.000 0.000 0.218 247 A C 1.925 179.522 177.584 0.021 0.000 1.181 247 A CA 1.593 53.629 52.037 -0.002 0.000 0.627 247 A CB -0.470 18.529 19.000 -0.001 0.000 0.818 247 A HN 0.187 nan 8.150 nan 0.000 0.445 248 E N -1.787 118.439 120.200 0.044 0.000 2.077 248 E HA -0.221 4.129 4.350 0.000 0.000 0.193 248 E C 1.899 178.537 176.600 0.064 0.000 0.989 248 E CA 1.515 57.943 56.400 0.046 0.000 0.800 248 E CB -0.320 29.415 29.700 0.057 0.000 0.746 248 E HN 0.799 nan 8.360 nan 0.000 0.452 249 Y N 1.426 121.706 120.300 -0.034 0.000 2.200 249 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 249 Y C 1.957 177.825 175.900 -0.052 0.000 1.137 249 Y CA 1.195 59.272 58.100 -0.037 0.000 1.163 249 Y CB -0.081 38.357 38.460 -0.038 0.000 0.988 249 Y HN -0.062 nan 8.280 nan 0.000 0.518 250 L N -1.317 120.008 121.223 0.170 0.000 2.083 250 L HA -0.231 4.109 4.340 0.000 0.000 0.209 250 L C 2.277 179.127 176.870 -0.033 0.000 1.083 250 L CA 1.139 56.016 54.840 0.061 0.000 0.752 250 L CB -0.760 41.297 42.059 -0.003 0.000 0.899 250 L HN 0.128 nan 8.230 nan 0.000 0.433 251 V N -0.623 119.268 119.914 -0.038 0.000 2.283 251 V HA -0.188 3.932 4.120 0.000 0.000 0.243 251 V C 2.495 178.539 176.094 -0.082 0.000 1.039 251 V CA 1.532 63.798 62.300 -0.057 0.000 1.016 251 V CB -0.377 31.423 31.823 -0.038 0.000 0.650 251 V HN 0.394 nan 8.190 nan 0.000 0.449 252 E N -0.209 119.927 120.200 -0.107 0.000 2.106 252 E HA -0.094 4.256 4.350 0.000 0.000 0.192 252 E C 2.035 178.508 176.600 -0.213 0.000 0.984 252 E CA 1.155 57.469 56.400 -0.143 0.000 0.806 252 E CB 0.005 29.618 29.700 -0.144 0.000 0.750 252 E HN 0.461 nan 8.360 nan 0.000 0.458 253 I N -0.701 119.669 120.570 -0.334 0.000 3.445 253 I HA 0.100 4.270 4.170 0.000 0.000 0.288 253 I C 1.735 177.727 176.117 -0.208 0.000 1.198 253 I CA 0.432 61.499 61.300 -0.389 0.000 1.417 253 I CB -0.647 36.809 38.000 -0.905 0.000 1.205 253 I HN -0.145 nan 8.210 nan 0.000 0.448 254 A N 0.319 123.057 122.820 -0.137 0.000 2.387 254 A HA 0.510 4.831 4.320 0.000 0.000 0.234 254 A C 1.619 179.172 177.584 -0.052 0.000 1.253 254 A CA 0.461 52.463 52.037 -0.059 0.000 0.894 254 A CB -0.534 18.458 19.000 -0.013 0.000 0.963 254 A HN 0.494 nan 8.150 nan 0.000 0.508 255 G N -0.701 108.059 108.800 -0.066 0.000 2.249 255 G HA2 0.039 3.999 3.960 0.000 0.000 0.273 255 G HA3 0.039 3.999 3.960 0.000 0.000 0.273 255 G C 0.495 175.361 174.900 -0.057 0.000 1.036 255 G CA 0.538 45.606 45.100 -0.052 0.000 0.824 255 G HN 1.580 nan 8.290 nan 0.000 0.504 256 A N -0.055 122.721 122.820 -0.074 0.000 2.366 256 A HA 0.684 5.004 4.320 0.000 0.000 0.249 256 A C -1.311 176.214 177.584 -0.098 0.000 1.084 256 A CA -0.876 51.095 52.037 -0.110 0.000 0.794 256 A CB 0.319 19.245 19.000 -0.124 0.000 1.034 256 A HN 0.217 nan 8.150 nan 0.000 0.491 257 P HA 0.102 nan 4.420 nan 0.000 0.264 257 P C 0.452 177.730 177.300 -0.036 0.000 1.193 257 P CA 0.051 63.115 63.100 -0.060 0.000 0.763 257 P CB 0.399 32.073 31.700 -0.043 0.000 0.810 258 R N 2.761 123.255 120.500 -0.011 0.000 2.200 258 R HA -0.199 4.141 4.340 0.000 0.000 0.234 258 R C 1.848 178.153 176.300 0.009 0.000 1.127 258 R CA 1.457 57.554 56.100 -0.005 0.000 0.989 258 R CB -0.238 30.062 30.300 -0.001 0.000 0.869 258 R HN 0.670 nan 8.270 nan 0.000 0.459 259 E N 1.423 121.642 120.200 0.032 0.000 2.268 259 E HA -0.183 4.167 4.350 0.000 0.000 0.195 259 E C 1.839 178.468 176.600 0.049 0.000 0.995 259 E CA 1.132 57.562 56.400 0.051 0.000 0.836 259 E CB -0.477 29.278 29.700 0.092 0.000 0.763 259 E HN 0.610 nan 8.360 nan 0.000 0.491 260 I N -1.324 119.262 120.570 0.026 0.000 3.001 260 I HA -0.087 4.084 4.170 0.000 0.000 0.268 260 I C 1.971 178.091 176.117 0.004 0.000 1.267 260 I CA 0.482 61.789 61.300 0.012 0.000 1.472 260 I CB -0.211 37.763 38.000 -0.045 0.000 1.089 260 I HN 0.014 nan 8.210 nan 0.000 0.468 261 L N 0.842 122.068 121.223 0.004 0.000 2.191 261 L HA -0.024 4.316 4.340 0.000 0.000 0.212 261 L C 1.239 178.114 176.870 0.009 0.000 1.103 261 L CA 0.738 55.581 54.840 0.005 0.000 0.769 261 L CB -0.481 41.581 42.059 0.005 0.000 0.908 261 L HN 0.210 nan 8.230 nan 0.000 0.438 262 R N 1.278 121.785 120.500 0.012 0.000 2.891 262 R HA 0.210 4.550 4.340 0.000 0.000 0.248 262 R C -0.617 175.687 176.300 0.007 0.000 1.439 262 R CA -0.205 55.901 56.100 0.010 0.000 1.288 262 R CB -0.292 30.015 30.300 0.012 0.000 1.212 262 R HN -0.044 nan 8.270 nan 0.000 0.605 263 V N 2.922 122.837 119.914 0.001 0.000 2.715 263 V HA 0.009 4.129 4.120 0.000 0.000 0.299 263 V C 0.915 177.002 176.094 -0.012 0.000 1.054 263 V CA -0.189 62.107 62.300 -0.008 0.000 1.077 263 V CB 0.688 32.499 31.823 -0.018 0.000 0.972 263 V HN 0.490 nan 8.190 nan 0.000 0.484 264 N N 3.693 122.385 118.700 -0.014 0.000 2.645 264 N HA 0.257 4.997 4.740 0.000 0.000 0.233 264 N C -0.072 175.422 175.510 -0.027 0.000 1.058 264 N CA -0.160 52.880 53.050 -0.017 0.000 0.942 264 N CB 1.453 39.932 38.487 -0.013 0.000 1.210 264 N HN 0.629 nan 8.380 nan 0.000 0.512 265 V N 0.000 119.896 119.914 -0.030 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 265 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556