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 2hr8_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 EKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGM 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 0.271 120.174 119.914 -0.019 0.000 3.155 2 V HA 0.893 5.013 4.120 0.000 0.000 0.313 2 V C -1.840 174.178 176.094 -0.127 0.000 1.162 2 V CA -0.764 61.488 62.300 -0.080 0.000 1.048 2 V CB 2.558 34.260 31.823 -0.201 0.000 1.092 2 V HN 0.296 nan 8.190 nan 0.000 0.447 3 L N 2.932 124.062 121.223 -0.155 0.000 2.365 3 L HA 0.687 5.027 4.340 0.000 0.000 0.273 3 L C -1.902 174.846 176.870 -0.203 0.000 1.000 3 L CA -0.093 54.663 54.840 -0.142 0.000 0.819 3 L CB 1.854 43.847 42.059 -0.108 0.000 1.284 3 L HN 0.633 nan 8.230 nan 0.000 0.418 4 Y N 4.278 124.571 120.300 -0.013 0.000 2.352 4 Y HA 0.545 5.096 4.550 0.001 0.000 0.339 4 Y C -0.877 174.978 175.900 -0.075 0.000 0.992 4 Y CA -0.190 57.935 58.100 0.041 0.000 1.100 4 Y CB 1.660 40.151 38.460 0.052 0.000 1.192 4 Y HN 0.443 nan 8.280 nan 0.000 0.458 5 F N 4.716 124.836 119.950 0.283 0.000 2.313 5 F HA 0.460 4.987 4.527 0.000 0.000 0.369 5 F C -0.238 175.598 175.800 0.059 0.000 1.109 5 F CA -0.529 57.564 58.000 0.155 0.000 1.132 5 F CB 0.348 39.398 39.000 0.085 0.000 1.291 5 F HN 0.215 nan 8.300 nan 0.000 0.496 6 I N 2.950 123.598 120.570 0.130 0.000 2.362 6 I HA 0.409 4.579 4.170 0.000 0.000 0.289 6 I C 0.749 176.854 176.117 -0.020 0.000 0.994 6 I CA -0.726 60.602 61.300 0.048 0.000 1.158 6 I CB 1.360 39.372 38.000 0.020 0.000 1.315 6 I HN 0.590 nan 8.210 nan 0.000 0.451 7 G N 5.442 114.238 108.800 -0.007 0.000 2.503 7 G HA2 0.415 4.375 3.960 0.000 0.000 0.257 7 G HA3 0.415 4.375 3.960 0.000 0.000 0.257 7 G C 0.493 175.391 174.900 -0.004 0.000 1.214 7 G CA -0.407 44.682 45.100 -0.017 0.000 0.839 7 G HN 0.690 nan 8.290 nan 0.000 0.559 8 L N 1.126 122.347 121.223 -0.003 0.000 2.638 8 L HA 0.331 4.672 4.340 0.000 0.000 0.232 8 L C 1.466 178.367 176.870 0.053 0.000 1.099 8 L CA 0.634 55.493 54.840 0.031 0.000 0.883 8 L CB -0.474 41.619 42.059 0.057 0.000 1.136 8 L HN 0.995 nan 8.230 nan 0.000 0.492 9 G N -0.021 108.813 108.800 0.056 0.000 2.685 9 G HA2 -0.231 3.730 3.960 0.000 0.000 0.387 9 G HA3 -0.231 3.730 3.960 0.000 0.000 0.387 9 G C 0.196 175.150 174.900 0.090 0.000 1.324 9 G CA -0.283 44.860 45.100 0.072 0.000 0.878 9 G HN -0.011 nan 8.290 nan 0.000 0.527 10 L N -1.500 119.786 121.223 0.105 0.000 2.007 10 L HA 0.103 4.443 4.340 0.000 0.000 0.205 10 L C 2.374 179.362 176.870 0.196 0.000 1.073 10 L CA 2.034 56.953 54.840 0.132 0.000 0.744 10 L CB -0.366 41.762 42.059 0.114 0.000 0.898 10 L HN 0.607 nan 8.230 nan 0.000 0.435 11 Y N 0.244 120.563 120.300 0.030 0.000 2.624 11 Y HA 0.074 4.624 4.550 0.000 0.000 0.260 11 Y C 0.862 176.773 175.900 0.017 0.000 1.090 11 Y CA -0.144 57.968 58.100 0.021 0.000 1.347 11 Y CB 0.073 38.543 38.460 0.016 0.000 1.349 11 Y HN 0.335 nan 8.280 nan 0.000 0.502 12 D N -1.006 119.372 120.400 -0.036 0.000 2.616 12 D HA 0.111 4.751 4.640 0.000 0.000 0.260 12 D C 0.806 177.092 176.300 -0.024 0.000 1.158 12 D CA -0.095 53.823 54.000 -0.136 0.000 1.085 12 D CB 0.045 40.770 40.800 -0.125 0.000 1.222 12 D HN 0.190 nan 8.370 nan 0.000 0.626 13 E N 0.106 120.288 120.200 -0.030 0.000 2.418 13 E HA -0.175 4.176 4.350 0.000 0.000 0.197 13 E C 1.162 177.773 176.600 0.018 0.000 1.026 13 E CA 0.692 57.094 56.400 0.004 0.000 0.862 13 E CB -0.257 29.441 29.700 -0.004 0.000 0.799 13 E HN 0.478 nan 8.360 nan 0.000 0.518 14 R N 0.628 121.141 120.500 0.022 0.000 2.313 14 R HA 0.036 4.376 4.340 0.000 0.000 0.199 14 R C 0.522 176.846 176.300 0.040 0.000 0.958 14 R CA 0.560 56.677 56.100 0.029 0.000 1.047 14 R CB 0.165 30.483 30.300 0.031 0.000 0.955 14 R HN 0.124 nan 8.270 nan 0.000 0.481 15 D N 0.971 121.402 120.400 0.052 0.000 2.352 15 D HA -0.012 4.628 4.640 0.000 0.000 0.232 15 D C 0.632 176.962 176.300 0.050 0.000 1.055 15 D CA 0.378 54.414 54.000 0.060 0.000 0.891 15 D CB 0.151 41.001 40.800 0.083 0.000 0.897 15 D HN 0.271 nan 8.370 nan 0.000 0.529 16 I N 1.479 122.073 120.570 0.039 0.000 2.581 16 I HA 0.030 4.200 4.170 0.000 0.000 0.288 16 I C 0.479 176.614 176.117 0.028 0.000 1.047 16 I CA -0.441 60.878 61.300 0.032 0.000 1.374 16 I CB 1.026 39.039 38.000 0.022 0.000 1.423 16 I HN -0.121 nan 8.210 nan 0.000 0.549 17 T N 3.502 118.074 114.554 0.031 0.000 2.919 17 T HA 0.120 4.470 4.350 0.000 0.000 0.302 17 T C 1.287 175.994 174.700 0.012 0.000 1.031 17 T CA -0.739 61.377 62.100 0.028 0.000 1.127 17 T CB 1.509 70.401 68.868 0.041 0.000 0.952 17 T HN 0.487 nan 8.240 nan 0.000 0.540 18 V N 2.666 122.586 119.914 0.010 0.000 2.278 18 V HA -0.255 3.865 4.120 0.000 0.000 0.251 18 V C 2.846 178.932 176.094 -0.013 0.000 1.062 18 V CA 2.554 64.853 62.300 -0.001 0.000 1.038 18 V CB -0.858 30.965 31.823 0.001 0.000 0.646 18 V HN 1.094 nan 8.190 nan 0.000 0.447 19 K N -0.083 120.312 120.400 -0.008 0.000 2.032 19 K HA -0.189 4.131 4.320 0.000 0.000 0.209 19 K C 2.116 178.686 176.600 -0.051 0.000 1.048 19 K CA 1.973 58.247 56.287 -0.022 0.000 0.927 19 K CB -0.696 31.805 32.500 0.002 0.000 0.712 19 K HN 0.499 nan 8.250 nan 0.000 0.441 20 G N 1.388 110.168 108.800 -0.032 0.000 2.422 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 20 G C 1.418 176.279 174.900 -0.064 0.000 1.146 20 G CA 0.788 45.858 45.100 -0.050 0.000 0.769 20 G HN 0.330 nan 8.290 nan 0.000 0.547 21 L N 0.557 121.755 121.223 -0.042 0.000 2.056 21 L HA 0.091 4.431 4.340 0.000 0.000 0.207 21 L C 2.558 179.392 176.870 -0.060 0.000 1.078 21 L CA 1.899 56.715 54.840 -0.041 0.000 0.749 21 L CB -0.471 41.575 42.059 -0.023 0.000 0.901 21 L HN 0.336 nan 8.230 nan 0.000 0.433 22 E N -0.542 119.619 120.200 -0.066 0.000 2.208 22 E HA -0.154 4.196 4.350 0.000 0.000 0.193 22 E C 2.244 178.775 176.600 -0.114 0.000 0.988 22 E CA 1.263 57.618 56.400 -0.075 0.000 0.828 22 E CB -0.076 29.587 29.700 -0.061 0.000 0.763 22 E HN 0.573 nan 8.360 nan 0.000 0.478 23 I N 0.901 121.369 120.570 -0.169 0.000 2.406 23 I HA -0.136 4.034 4.170 0.000 0.000 0.249 23 I C 2.481 178.451 176.117 -0.244 0.000 1.122 23 I CA 0.514 61.642 61.300 -0.287 0.000 1.431 23 I CB -0.171 37.523 38.000 -0.509 0.000 1.087 23 I HN 0.043 nan 8.210 nan 0.000 0.424 24 A N 0.870 123.588 122.820 -0.171 0.000 2.019 24 A HA -0.201 4.120 4.320 0.000 0.000 0.219 24 A C 2.271 179.807 177.584 -0.080 0.000 1.164 24 A CA 1.468 53.443 52.037 -0.104 0.000 0.644 24 A CB -0.359 18.603 19.000 -0.063 0.000 0.805 24 A HN 0.310 nan 8.150 nan 0.000 0.449 25 K N -0.413 119.939 120.400 -0.081 0.000 2.057 25 K HA -0.050 4.270 4.320 0.000 0.000 0.206 25 K C 0.479 177.037 176.600 -0.069 0.000 1.050 25 K CA 0.999 57.246 56.287 -0.066 0.000 0.935 25 K CB -0.017 32.449 32.500 -0.057 0.000 0.715 25 K HN 0.072 nan 8.250 nan 0.000 0.439 26 K N 0.764 121.117 120.400 -0.078 0.000 2.911 26 K HA 0.117 4.437 4.320 0.000 0.000 0.239 26 K C -0.543 176.024 176.600 -0.055 0.000 1.090 26 K CA -0.018 56.229 56.287 -0.065 0.000 1.225 26 K CB -0.690 31.773 32.500 -0.062 0.000 1.087 26 K HN 0.071 nan 8.250 nan 0.000 0.464 27 C N 0.767 120.032 119.300 -0.058 0.000 2.382 27 C HA 0.268 4.728 4.460 0.000 0.000 0.327 27 C C 1.540 176.480 174.990 -0.083 0.000 1.250 27 C CA -0.842 58.160 59.018 -0.028 0.000 1.707 27 C CB 1.178 28.918 27.740 -0.001 0.000 2.272 27 C HN 0.549 nan 8.230 nan 0.000 0.506 28 D N 0.670 121.017 120.400 -0.088 0.000 2.097 28 D HA -0.021 4.619 4.640 0.000 0.000 0.197 28 D C -0.235 175.707 176.300 -0.596 0.000 0.984 28 D CA 1.821 55.642 54.000 -0.298 0.000 0.826 28 D CB 0.102 40.789 40.800 -0.188 0.000 0.973 28 D HN 0.617 nan 8.370 nan 0.000 0.460 29 Y N -0.892 119.384 120.300 -0.040 0.000 2.512 29 Y HA 0.464 5.014 4.550 0.001 0.000 0.348 29 Y C -0.347 175.466 175.900 -0.145 0.000 0.990 29 Y CA -1.013 57.003 58.100 -0.140 0.000 1.033 29 Y CB 2.458 40.840 38.460 -0.131 0.000 1.259 29 Y HN -0.413 nan 8.280 nan 0.000 0.461 30 V N 3.955 123.779 119.914 -0.151 0.000 2.482 30 V HA 0.455 4.575 4.120 0.000 0.000 0.295 30 V C -0.967 174.996 176.094 -0.219 0.000 1.026 30 V CA -1.015 61.235 62.300 -0.084 0.000 0.856 30 V CB 0.879 32.680 31.823 -0.037 0.000 1.001 30 V HN 0.546 nan 8.190 nan 0.000 0.424 31 F N 2.234 122.279 119.950 0.159 0.000 2.557 31 F HA 0.965 5.493 4.527 0.000 0.000 0.336 31 F C 0.512 176.459 175.800 0.246 0.000 1.058 31 F CA -0.482 57.637 58.000 0.198 0.000 0.988 31 F CB 2.047 41.151 39.000 0.173 0.000 1.275 31 F HN 0.642 nan 8.300 nan 0.000 0.488 32 A N 0.744 123.837 122.820 0.455 0.000 2.601 32 A HA 0.632 4.952 4.320 0.000 0.000 0.291 32 A C -1.738 175.905 177.584 0.098 0.000 1.075 32 A CA -0.633 51.461 52.037 0.096 0.000 0.671 32 A CB 2.047 21.009 19.000 -0.064 0.000 1.277 32 A HN 0.656 nan 8.150 nan 0.000 0.417 33 E N 0.194 120.192 120.200 -0.337 0.000 2.331 33 E HA 0.636 4.986 4.350 0.000 0.000 0.275 33 E C -2.098 174.154 176.600 -0.581 0.000 0.895 33 E CA -0.437 55.882 56.400 -0.135 0.000 0.753 33 E CB 1.477 31.209 29.700 0.054 0.000 1.216 33 E HN 0.521 nan 8.360 nan 0.000 0.434 34 F N 3.557 123.587 119.950 0.134 0.000 2.749 34 F HA 0.230 4.758 4.527 0.000 0.000 0.380 34 F C 0.122 176.029 175.800 0.177 0.000 1.365 34 F CA -0.432 57.621 58.000 0.087 0.000 1.186 34 F CB 0.241 39.305 39.000 0.107 0.000 1.080 34 F HN 0.475 nan 8.300 nan 0.000 0.513 35 Y N -2.950 117.480 120.300 0.217 0.000 2.444 35 Y HA 0.190 4.740 4.550 0.001 0.000 0.252 35 Y C 1.847 177.831 175.900 0.140 0.000 1.091 35 Y CA 0.519 58.729 58.100 0.183 0.000 1.276 35 Y CB -0.844 37.705 38.460 0.148 0.000 1.170 35 Y HN 0.046 nan 8.280 nan 0.000 0.517 36 T N -2.597 111.822 114.554 -0.225 0.000 3.014 36 T HA 0.238 4.589 4.350 0.000 0.000 0.263 36 T C 0.826 175.529 174.700 0.004 0.000 1.078 36 T CA 0.742 62.757 62.100 -0.142 0.000 1.135 36 T CB -0.126 68.566 68.868 -0.293 0.000 0.895 36 T HN 0.268 nan 8.240 nan 0.000 0.480 37 S N -0.736 115.005 115.700 0.068 0.000 2.757 37 S HA 0.668 5.138 4.470 0.000 0.000 0.285 37 S C -2.496 172.217 174.600 0.190 0.000 1.196 37 S CA -0.902 57.376 58.200 0.129 0.000 0.856 37 S CB 1.288 64.538 63.200 0.083 0.000 1.212 37 S HN 0.370 nan 8.310 nan 0.000 0.516 38 L N 2.094 123.398 121.223 0.136 0.000 2.406 38 L HA 0.665 5.005 4.340 0.000 0.000 0.272 38 L C -1.206 175.684 176.870 0.033 0.000 0.980 38 L CA -0.127 54.740 54.840 0.045 0.000 0.831 38 L CB 1.381 43.317 42.059 -0.204 0.000 1.253 38 L HN 0.771 nan 8.230 nan 0.000 0.406 39 M N 5.391 125.009 119.600 0.029 0.000 2.495 39 M HA 0.345 4.825 4.480 0.000 0.000 0.346 39 M C 1.024 177.247 176.300 -0.129 0.000 1.251 39 M CA -0.341 54.957 55.300 -0.003 0.000 1.249 39 M CB 1.385 34.002 32.600 0.029 0.000 1.229 39 M HN 0.828 nan 8.290 nan 0.000 0.450 40 A N 1.737 124.494 122.820 -0.104 0.000 2.239 40 A HA 0.184 4.504 4.320 0.000 0.000 0.209 40 A C 1.572 178.897 177.584 -0.432 0.000 1.171 40 A CA 1.084 53.031 52.037 -0.150 0.000 0.768 40 A CB -0.472 18.561 19.000 0.055 0.000 0.790 40 A HN 0.909 nan 8.150 nan 0.000 0.478 41 G N -2.309 105.955 108.800 -0.893 0.000 3.377 41 G HA2 0.404 4.364 3.960 0.000 0.000 0.257 41 G HA3 0.404 4.364 3.960 0.000 0.000 0.257 41 G C 0.259 174.840 174.900 -0.532 0.000 1.038 41 G CA 0.840 45.220 45.100 -1.200 0.000 0.809 41 G HN 0.409 nan 8.290 nan 0.000 0.526 42 T N -0.341 114.004 114.554 -0.349 0.000 2.647 42 T HA 0.671 5.022 4.350 0.000 0.000 0.295 42 T C -1.158 173.425 174.700 -0.194 0.000 1.126 42 T CA 0.315 62.283 62.100 -0.219 0.000 1.040 42 T CB 1.658 70.425 68.868 -0.167 0.000 1.472 42 T HN 0.349 nan 8.240 nan 0.000 0.500 43 T N 0.446 114.902 114.554 -0.164 0.000 2.900 43 T HA 0.464 4.815 4.350 0.000 0.000 0.303 43 T C 0.848 175.449 174.700 -0.166 0.000 1.142 43 T CA -0.624 61.372 62.100 -0.173 0.000 1.007 43 T CB 1.310 70.107 68.868 -0.117 0.000 1.156 43 T HN 0.481 nan 8.240 nan 0.000 0.490 44 L N 2.527 123.625 121.223 -0.208 0.000 2.137 44 L HA 0.106 4.446 4.340 0.000 0.000 0.213 44 L C 2.292 179.130 176.870 -0.054 0.000 1.085 44 L CA 2.844 57.602 54.840 -0.137 0.000 0.760 44 L CB -1.220 40.773 42.059 -0.111 0.000 0.893 44 L HN 0.994 nan 8.230 nan 0.000 0.434 45 G N -0.900 107.865 108.800 -0.059 0.000 2.421 45 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 45 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 45 G C 1.749 176.629 174.900 -0.032 0.000 1.171 45 G CA 0.708 45.786 45.100 -0.036 0.000 0.775 45 G HN 0.423 nan 8.290 nan 0.000 0.543 46 R N -0.183 120.291 120.500 -0.045 0.000 2.120 46 R HA 0.057 4.397 4.340 0.000 0.000 0.234 46 R C 2.557 178.843 176.300 -0.024 0.000 1.123 46 R CA 0.916 56.993 56.100 -0.037 0.000 0.975 46 R CB -0.331 29.938 30.300 -0.052 0.000 0.866 46 R HN 0.408 nan 8.270 nan 0.000 0.446 47 I N 0.710 121.268 120.570 -0.019 0.000 2.133 47 I HA -0.285 3.886 4.170 0.000 0.000 0.238 47 I C 2.419 178.544 176.117 0.014 0.000 1.074 47 I CA 1.381 62.689 61.300 0.012 0.000 1.342 47 I CB -0.422 37.611 38.000 0.055 0.000 1.053 47 I HN 0.189 nan 8.210 nan 0.000 0.404 48 Q N 0.677 120.485 119.800 0.012 0.000 2.152 48 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 48 Q C 2.267 178.263 176.000 -0.007 0.000 0.985 48 Q CA 1.665 57.471 55.803 0.005 0.000 0.863 48 Q CB -0.161 28.579 28.738 0.003 0.000 0.904 48 Q HN 0.392 nan 8.270 nan 0.000 0.422 49 K N 0.518 120.912 120.400 -0.010 0.000 2.002 49 K HA -0.178 4.142 4.320 0.000 0.000 0.209 49 K C 2.072 178.664 176.600 -0.013 0.000 1.048 49 K CA 1.036 57.315 56.287 -0.014 0.000 0.930 49 K CB -0.191 32.300 32.500 -0.015 0.000 0.714 49 K HN 0.120 nan 8.250 nan 0.000 0.438 50 L N 1.333 122.550 121.223 -0.010 0.000 2.187 50 L HA -0.145 4.195 4.340 0.000 0.000 0.213 50 L C 1.802 178.665 176.870 -0.012 0.000 1.100 50 L CA 1.448 56.282 54.840 -0.009 0.000 0.765 50 L CB -0.234 41.822 42.059 -0.005 0.000 0.904 50 L HN 0.170 nan 8.230 nan 0.000 0.437 51 I N 0.074 120.637 120.570 -0.011 0.000 2.400 51 I HA 0.213 4.384 4.170 0.000 0.000 0.248 51 I C 1.691 177.791 176.117 -0.027 0.000 1.109 51 I CA 0.953 62.243 61.300 -0.018 0.000 1.425 51 I CB -0.810 37.183 38.000 -0.011 0.000 1.094 51 I HN 0.358 nan 8.210 nan 0.000 0.425 52 G N 1.318 110.103 108.800 -0.026 0.000 2.203 52 G HA2 -0.182 3.779 3.960 0.000 0.000 0.231 52 G HA3 -0.182 3.779 3.960 0.000 0.000 0.231 52 G C 0.083 174.957 174.900 -0.043 0.000 1.058 52 G CA -0.138 44.943 45.100 -0.032 0.000 0.781 52 G HN 0.200 nan 8.290 nan 0.000 0.496 53 K N -0.703 119.673 120.400 -0.040 0.000 2.551 53 K HA 0.454 4.774 4.320 0.000 0.000 0.269 53 K C -0.686 175.889 176.600 -0.042 0.000 0.949 53 K CA -0.991 55.262 56.287 -0.055 0.000 0.849 53 K CB 1.920 34.380 32.500 -0.067 0.000 1.411 53 K HN 0.196 nan 8.250 nan 0.000 0.432 54 E N 1.607 121.776 120.200 -0.053 0.000 2.229 54 E HA 0.309 4.659 4.350 0.000 0.000 0.283 54 E C -0.691 175.883 176.600 -0.044 0.000 1.030 54 E CA -0.261 56.117 56.400 -0.036 0.000 0.836 54 E CB 0.578 30.257 29.700 -0.035 0.000 1.068 54 E HN 0.327 nan 8.360 nan 0.000 0.401 55 I N 4.599 125.164 120.570 -0.008 0.000 2.312 55 I HA 0.294 4.464 4.170 0.000 0.000 0.290 55 I C 0.336 176.471 176.117 0.030 0.000 1.008 55 I CA -0.629 60.675 61.300 0.007 0.000 1.226 55 I CB 1.254 39.304 38.000 0.084 0.000 1.371 55 I HN 0.330 nan 8.210 nan 0.000 0.468 56 R N 6.138 126.615 120.500 -0.038 0.000 2.210 56 R HA 0.401 4.741 4.340 0.000 0.000 0.338 56 R C -1.003 175.434 176.300 0.229 0.000 1.062 56 R CA -0.443 55.691 56.100 0.057 0.000 0.902 56 R CB 0.891 31.178 30.300 -0.021 0.000 1.050 56 R HN 0.435 nan 8.270 nan 0.000 0.461 57 V N 6.975 127.033 119.914 0.240 0.000 2.530 57 V HA 0.204 4.324 4.120 0.000 0.000 0.282 57 V C 0.478 176.750 176.094 0.298 0.000 1.048 57 V CA -0.237 62.246 62.300 0.306 0.000 0.997 57 V CB 1.244 33.258 31.823 0.318 0.000 0.987 57 V HN 0.630 nan 8.190 nan 0.000 0.477 58 L N 4.420 125.846 121.223 0.339 0.000 2.334 58 L HA 0.613 4.953 4.340 0.000 0.000 0.272 58 L C 0.592 177.647 176.870 0.309 0.000 1.020 58 L CA -0.371 54.645 54.840 0.294 0.000 0.812 58 L CB 2.035 44.270 42.059 0.294 0.000 1.264 58 L HN 0.765 nan 8.230 nan 0.000 0.439 59 S N 0.892 116.707 115.700 0.192 0.000 2.713 59 S HA 0.303 4.774 4.470 0.000 0.000 0.277 59 S C 0.881 175.442 174.600 -0.066 0.000 1.168 59 S CA -0.632 57.621 58.200 0.089 0.000 0.994 59 S CB 1.469 64.682 63.200 0.022 0.000 1.054 59 S HN 0.735 nan 8.310 nan 0.000 0.555 60 R N 0.281 120.477 120.500 -0.506 0.000 2.115 60 R HA -0.100 4.240 4.340 0.000 0.000 0.230 60 R C 2.186 178.343 176.300 -0.239 0.000 1.111 60 R CA 1.649 57.258 56.100 -0.818 0.000 0.976 60 R CB -0.432 29.269 30.300 -0.999 0.000 0.870 60 R HN 0.921 nan 8.270 nan 0.000 0.445 61 E N 0.407 120.518 120.200 -0.149 0.000 2.028 61 E HA -0.202 4.149 4.350 0.000 0.000 0.191 61 E C 1.263 177.856 176.600 -0.012 0.000 0.988 61 E CA 1.583 57.944 56.400 -0.064 0.000 0.799 61 E CB -0.041 29.629 29.700 -0.050 0.000 0.755 61 E HN 0.329 nan 8.360 nan 0.000 0.447 62 D N 0.190 120.595 120.400 0.008 0.000 2.133 62 D HA -0.187 4.454 4.640 0.000 0.000 0.192 62 D C 2.069 178.406 176.300 0.063 0.000 1.001 62 D CA 1.595 55.612 54.000 0.028 0.000 0.844 62 D CB -0.116 40.715 40.800 0.050 0.000 0.944 62 D HN 0.158 nan 8.370 nan 0.000 0.447 63 V N 1.170 121.160 119.914 0.127 0.000 2.239 63 V HA -0.160 3.960 4.120 0.000 0.000 0.242 63 V C 2.072 178.251 176.094 0.141 0.000 1.038 63 V CA 1.420 63.845 62.300 0.208 0.000 1.002 63 V CB -0.512 31.516 31.823 0.342 0.000 0.641 63 V HN 0.129 nan 8.190 nan 0.000 0.449 64 E N -0.377 119.881 120.200 0.096 0.000 2.515 64 E HA -0.034 4.316 4.350 0.000 0.000 0.201 64 E C 1.513 178.132 176.600 0.031 0.000 1.071 64 E CA 0.678 57.110 56.400 0.053 0.000 0.880 64 E CB 0.066 29.781 29.700 0.024 0.000 0.828 64 E HN 0.551 nan 8.360 nan 0.000 0.540 65 L N -1.674 119.570 121.223 0.035 0.000 2.860 65 L HA 0.141 4.481 4.340 0.000 0.000 0.251 65 L C 0.506 177.386 176.870 0.018 0.000 1.041 65 L CA 0.216 55.066 54.840 0.017 0.000 0.985 65 L CB 0.439 42.497 42.059 -0.002 0.000 1.656 65 L HN -0.082 nan 8.230 nan 0.000 0.526 66 N N -0.736 117.977 118.700 0.022 0.000 2.351 66 N HA 0.113 4.853 4.740 0.000 0.000 0.254 66 N C 0.724 176.205 175.510 -0.047 0.000 1.241 66 N CA -0.173 52.866 53.050 -0.017 0.000 0.883 66 N CB 0.556 39.019 38.487 -0.041 0.000 1.202 66 N HN 0.030 nan 8.380 nan 0.000 0.512 67 F N 2.792 122.655 119.950 -0.144 0.000 2.102 67 F HA -0.141 4.386 4.527 0.000 0.000 0.298 67 F C 2.461 178.124 175.800 -0.229 0.000 1.105 67 F CA 1.487 59.349 58.000 -0.229 0.000 1.239 67 F CB 0.249 39.132 39.000 -0.195 0.000 0.991 67 F HN 0.160 nan 8.300 nan 0.000 0.474 68 E N -0.337 119.827 120.200 -0.060 0.000 2.478 68 E HA -0.147 4.203 4.350 0.000 0.000 0.198 68 E C 0.919 177.416 176.600 -0.172 0.000 1.046 68 E CA 1.187 57.513 56.400 -0.123 0.000 0.870 68 E CB -0.958 28.737 29.700 -0.009 0.000 0.818 68 E HN 0.610 nan 8.360 nan 0.000 0.527 69 N N 0.032 118.625 118.700 -0.179 0.000 2.463 69 N HA 0.221 4.961 4.740 0.000 0.000 0.183 69 N C 1.821 177.203 175.510 -0.213 0.000 1.064 69 N CA 0.117 53.074 53.050 -0.155 0.000 0.879 69 N CB 0.437 38.864 38.487 -0.100 0.000 1.148 69 N HN 0.058 nan 8.380 nan 0.000 0.451 70 I N -0.171 120.215 120.570 -0.306 0.000 2.729 70 I HA -0.008 4.162 4.170 0.000 0.000 0.256 70 I C 1.560 177.317 176.117 -0.600 0.000 1.115 70 I CA 0.669 61.749 61.300 -0.367 0.000 1.446 70 I CB 0.197 37.987 38.000 -0.351 0.000 1.176 70 I HN -0.061 nan 8.210 nan 0.000 0.446 71 V N 0.628 119.994 119.914 -0.914 0.000 2.627 71 V HA -0.013 4.108 4.120 0.000 0.000 0.239 71 V C 2.267 177.926 176.094 -0.726 0.000 1.077 71 V CA 0.585 62.197 62.300 -1.147 0.000 1.103 71 V CB -0.158 30.583 31.823 -1.803 0.000 0.802 71 V HN 0.250 nan 8.190 nan 0.000 0.482 72 L N 0.270 121.084 121.223 -0.682 0.000 2.051 72 L HA -0.185 4.155 4.340 0.000 0.000 0.214 72 L C -0.028 176.703 176.870 -0.232 0.000 1.076 72 L CA 2.106 56.728 54.840 -0.363 0.000 0.758 72 L CB -1.968 39.952 42.059 -0.231 0.000 0.890 72 L HN 0.351 nan 8.230 nan 0.000 0.433 73 P HA -0.221 nan 4.420 nan 0.000 0.213 73 P C 1.963 179.182 177.300 -0.136 0.000 1.170 73 P CA 1.440 64.448 63.100 -0.153 0.000 0.902 73 P CB 0.003 31.611 31.700 -0.153 0.000 0.789 74 L N -1.389 119.728 121.223 -0.176 0.000 2.197 74 L HA -0.236 4.104 4.340 0.000 0.000 0.215 74 L C 2.167 179.008 176.870 -0.048 0.000 1.095 74 L CA 1.572 56.318 54.840 -0.158 0.000 0.764 74 L CB -0.918 40.980 42.059 -0.268 0.000 0.897 74 L HN -0.006 nan 8.230 nan 0.000 0.436 75 A N -1.005 121.777 122.820 -0.064 0.000 2.251 75 A HA -0.038 4.282 4.320 0.000 0.000 0.209 75 A C 1.948 179.522 177.584 -0.017 0.000 1.187 75 A CA 0.405 52.430 52.037 -0.020 0.000 0.823 75 A CB -0.151 18.815 19.000 -0.056 0.000 0.846 75 A HN 0.292 nan 8.150 nan 0.000 0.486 76 K N -0.467 119.915 120.400 -0.031 0.000 2.444 76 K HA 0.075 4.395 4.320 0.000 0.000 0.193 76 K C 0.620 177.219 176.600 -0.002 0.000 1.024 76 K CA 0.478 56.753 56.287 -0.020 0.000 1.077 76 K CB 0.286 32.767 32.500 -0.033 0.000 0.833 76 K HN 0.341 nan 8.250 nan 0.000 0.517 77 E N -0.549 119.659 120.200 0.013 0.000 2.879 77 E HA 0.108 4.458 4.350 0.000 0.000 0.206 77 E C 0.139 176.775 176.600 0.059 0.000 0.969 77 E CA 0.308 56.727 56.400 0.032 0.000 1.496 77 E CB 0.472 30.192 29.700 0.032 0.000 1.454 77 E HN 0.180 nan 8.360 nan 0.000 0.750 78 N N 1.196 119.952 118.700 0.093 0.000 2.725 78 N HA 0.253 4.993 4.740 0.000 0.000 0.312 78 N C -0.846 174.737 175.510 0.121 0.000 1.295 78 N CA -0.304 52.826 53.050 0.133 0.000 0.914 78 N CB 0.450 39.097 38.487 0.265 0.000 1.177 78 N HN -0.175 nan 8.380 nan 0.000 0.601 79 D N 0.275 120.757 120.400 0.138 0.000 2.392 79 D HA 0.408 5.048 4.640 0.000 0.000 0.228 79 D C -0.822 175.601 176.300 0.203 0.000 1.074 79 D CA -0.169 53.924 54.000 0.155 0.000 0.838 79 D CB 1.196 42.092 40.800 0.160 0.000 1.067 79 D HN 0.062 nan 8.370 nan 0.000 0.511 80 V N 1.290 121.329 119.914 0.207 0.000 2.628 80 V HA 0.858 4.978 4.120 0.000 0.000 0.306 80 V C 0.038 176.283 176.094 0.251 0.000 1.045 80 V CA -1.018 61.431 62.300 0.249 0.000 0.905 80 V CB 1.777 33.745 31.823 0.241 0.000 0.997 80 V HN 0.604 nan 8.190 nan 0.000 0.436 81 A N 3.697 126.673 122.820 0.261 0.000 2.342 81 A HA 0.842 5.163 4.320 0.000 0.000 0.323 81 A C -1.315 176.451 177.584 0.303 0.000 1.125 81 A CA -0.389 51.792 52.037 0.241 0.000 0.785 81 A CB 1.146 20.241 19.000 0.157 0.000 1.221 81 A HN 0.704 nan 8.150 nan 0.000 0.463 82 F N 3.813 123.765 119.950 0.002 0.000 2.375 82 F HA 0.604 5.132 4.527 0.001 0.000 0.361 82 F C -0.794 175.000 175.800 -0.010 0.000 1.117 82 F CA -1.573 56.426 58.000 -0.001 0.000 1.037 82 F CB 0.719 39.626 39.000 -0.155 0.000 1.192 82 F HN 0.457 nan 8.300 nan 0.000 0.452 83 L N 5.058 126.160 121.223 -0.201 0.000 2.343 83 L HA 0.739 5.079 4.340 0.000 0.000 0.275 83 L C 0.167 176.632 176.870 -0.674 0.000 1.056 83 L CA -0.682 53.959 54.840 -0.331 0.000 0.804 83 L CB 1.800 43.768 42.059 -0.152 0.000 1.203 83 L HN 0.701 nan 8.230 nan 0.000 0.440 84 T N -0.525 113.726 114.554 -0.505 0.000 2.853 84 T HA 0.530 4.880 4.350 0.000 0.000 0.311 84 T C -2.973 171.574 174.700 -0.255 0.000 1.307 84 T CA -1.931 59.860 62.100 -0.515 0.000 1.019 84 T CB 2.246 70.826 68.868 -0.480 0.000 1.264 84 T HN 0.174 nan 8.240 nan 0.000 0.497 85 P HA 0.456 nan 4.420 nan 0.000 0.272 85 P C 1.161 178.460 177.300 -0.002 0.000 1.223 85 P CA 1.345 64.439 63.100 -0.009 0.000 0.784 85 P CB 0.173 31.911 31.700 0.063 0.000 0.923 86 G N 2.135 110.960 108.800 0.042 0.000 2.581 86 G HA2 -0.255 3.705 3.960 0.000 0.000 0.291 86 G HA3 -0.255 3.705 3.960 0.000 0.000 0.291 86 G C -0.412 174.514 174.900 0.043 0.000 1.277 86 G CA -0.056 45.078 45.100 0.056 0.000 0.959 86 G HN 0.668 nan 8.290 nan 0.000 0.554 87 D N 1.988 122.426 120.400 0.063 0.000 2.317 87 D HA 0.262 4.903 4.640 0.000 0.000 0.252 87 D C -0.173 176.144 176.300 0.029 0.000 1.174 87 D CA -1.056 52.989 54.000 0.075 0.000 0.866 87 D CB 1.389 42.266 40.800 0.128 0.000 1.127 87 D HN 0.115 nan 8.370 nan 0.000 0.467 88 P HA -0.139 nan 4.420 nan 0.000 0.218 88 P C 1.284 178.615 177.300 0.051 0.000 1.146 88 P CA 0.883 63.983 63.100 0.000 0.000 0.813 88 P CB 0.372 32.062 31.700 -0.017 0.000 0.778 89 L N -1.134 120.083 121.223 -0.011 0.000 2.640 89 L HA 0.169 4.509 4.340 0.000 0.000 0.230 89 L C 0.547 177.371 176.870 -0.078 0.000 1.123 89 L CA -0.220 54.587 54.840 -0.055 0.000 0.900 89 L CB 0.455 42.468 42.059 -0.078 0.000 1.146 89 L HN -0.276 nan 8.230 nan 0.000 0.484 90 V N 1.287 121.163 119.914 -0.064 0.000 2.364 90 V HA 0.478 4.599 4.120 0.000 0.000 0.272 90 V C 0.875 176.852 176.094 -0.196 0.000 1.036 90 V CA -0.329 61.907 62.300 -0.107 0.000 0.880 90 V CB 0.913 32.720 31.823 -0.028 0.000 0.991 90 V HN 0.373 nan 8.190 nan 0.000 0.460 91 A N 3.847 126.495 122.820 -0.286 0.000 2.800 91 A HA -0.093 4.228 4.320 0.000 0.000 0.292 91 A C 0.541 177.903 177.584 -0.369 0.000 1.474 91 A CA 1.073 52.843 52.037 -0.445 0.000 0.744 91 A CB -1.922 16.556 19.000 -0.870 0.000 1.044 91 A HN 1.611 nan 8.150 nan 0.000 0.489 92 T N -4.197 110.165 114.554 -0.319 0.000 2.792 92 T HA 0.726 5.076 4.350 0.000 0.000 0.303 92 T C 0.329 174.815 174.700 -0.357 0.000 1.310 92 T CA 0.384 62.236 62.100 -0.415 0.000 1.007 92 T CB 1.444 69.944 68.868 -0.614 0.000 1.335 92 T HN 1.487 nan 8.240 nan 0.000 0.504 93 T N -2.299 112.022 114.554 -0.389 0.000 3.214 93 T HA 0.261 4.611 4.350 0.000 0.000 0.264 93 T C 0.929 175.524 174.700 -0.174 0.000 1.012 93 T CA -0.112 61.855 62.100 -0.221 0.000 0.901 93 T CB -0.929 67.858 68.868 -0.134 0.000 1.070 93 T HN 0.793 nan 8.240 nan 0.000 0.561 94 H N 1.127 120.122 119.070 -0.125 0.000 2.456 94 H HA 0.128 4.684 4.556 0.000 0.000 0.296 94 H C 2.639 177.794 175.328 -0.287 0.000 1.079 94 H CA 0.811 56.758 56.048 -0.170 0.000 1.322 94 H CB -0.058 29.625 29.762 -0.131 0.000 1.388 94 H HN 0.558 nan 8.280 nan 0.000 0.538 95 A N 1.295 124.021 122.820 -0.157 0.000 1.927 95 A HA -0.291 4.029 4.320 0.000 0.000 0.220 95 A C 2.234 179.712 177.584 -0.176 0.000 1.185 95 A CA 1.942 53.853 52.037 -0.209 0.000 0.639 95 A CB -0.456 18.454 19.000 -0.151 0.000 0.820 95 A HN 0.516 nan 8.150 nan 0.000 0.451 96 E N 0.136 120.262 120.200 -0.123 0.000 2.204 96 E HA -0.164 4.187 4.350 0.000 0.000 0.195 96 E C 1.828 178.375 176.600 -0.089 0.000 0.990 96 E CA 0.942 57.289 56.400 -0.089 0.000 0.821 96 E CB -0.243 29.417 29.700 -0.067 0.000 0.750 96 E HN 0.699 nan 8.360 nan 0.000 0.477 97 L N 0.111 121.253 121.223 -0.136 0.000 2.265 97 L HA -0.130 4.211 4.340 0.000 0.000 0.215 97 L C 2.694 179.560 176.870 -0.007 0.000 1.117 97 L CA 0.880 55.626 54.840 -0.156 0.000 0.782 97 L CB -0.274 41.564 42.059 -0.368 0.000 0.914 97 L HN 0.051 nan 8.230 nan 0.000 0.441 98 R N -0.004 120.446 120.500 -0.083 0.000 2.148 98 R HA -0.050 4.291 4.340 0.000 0.000 0.223 98 R C 2.184 178.495 176.300 0.019 0.000 1.088 98 R CA 1.022 57.119 56.100 -0.005 0.000 0.985 98 R CB -0.186 30.034 30.300 -0.133 0.000 0.880 98 R HN 0.381 nan 8.270 nan 0.000 0.451 99 I N 0.290 120.852 120.570 -0.013 0.000 2.353 99 I HA -0.205 3.965 4.170 0.000 0.000 0.248 99 I C 2.324 178.454 176.117 0.022 0.000 1.119 99 I CA 1.116 62.413 61.300 -0.005 0.000 1.417 99 I CB -0.280 37.709 38.000 -0.019 0.000 1.078 99 I HN 0.078 nan 8.210 nan 0.000 0.421 100 R N 1.171 121.696 120.500 0.041 0.000 2.083 100 R HA -0.160 4.181 4.340 0.000 0.000 0.237 100 R C 2.547 178.900 176.300 0.088 0.000 1.137 100 R CA 1.666 57.809 56.100 0.071 0.000 0.951 100 R CB -0.583 29.790 30.300 0.121 0.000 0.851 100 R HN 0.377 nan 8.270 nan 0.000 0.434 101 A N 1.611 124.511 122.820 0.134 0.000 1.865 101 A HA -0.242 4.078 4.320 0.000 0.000 0.217 101 A C 2.096 179.713 177.584 0.056 0.000 1.191 101 A CA 1.611 53.721 52.037 0.121 0.000 0.623 101 A CB -0.495 18.619 19.000 0.191 0.000 0.826 101 A HN 0.242 nan 8.150 nan 0.000 0.444 102 K N -0.409 120.016 120.400 0.041 0.000 1.987 102 K HA -0.199 4.122 4.320 0.000 0.000 0.216 102 K C 2.176 178.781 176.600 0.008 0.000 1.051 102 K CA 1.798 58.092 56.287 0.012 0.000 0.942 102 K CB -0.288 32.211 32.500 -0.001 0.000 0.722 102 K HN 0.421 nan 8.250 nan 0.000 0.444 103 R N -0.371 120.135 120.500 0.010 0.000 2.261 103 R HA -0.138 4.203 4.340 0.000 0.000 0.236 103 R C 1.723 178.025 176.300 0.003 0.000 1.141 103 R CA 1.013 57.116 56.100 0.005 0.000 1.001 103 R CB -0.164 30.139 30.300 0.005 0.000 0.866 103 R HN 0.255 nan 8.270 nan 0.000 0.468 104 A N -0.259 122.565 122.820 0.007 0.000 2.348 104 A HA 0.317 4.637 4.320 0.000 0.000 0.224 104 A C 1.251 178.830 177.584 -0.007 0.000 1.227 104 A CA 0.443 52.477 52.037 -0.004 0.000 0.885 104 A CB 0.302 19.298 19.000 -0.006 0.000 0.933 104 A HN 0.354 nan 8.150 nan 0.000 0.506 105 G N -1.058 107.740 108.800 -0.002 0.000 2.147 105 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 105 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 105 G C 0.005 174.904 174.900 -0.001 0.000 1.005 105 G CA 0.262 45.360 45.100 -0.003 0.000 0.713 105 G HN 0.870 nan 8.290 nan 0.000 0.515 106 V N 0.814 120.730 119.914 0.003 0.000 2.459 106 V HA 0.494 4.614 4.120 0.000 0.000 0.295 106 V C 0.267 176.367 176.094 0.011 0.000 1.029 106 V CA -1.250 61.053 62.300 0.005 0.000 0.874 106 V CB 1.854 33.677 31.823 0.000 0.000 0.985 106 V HN 0.280 nan 8.190 nan 0.000 0.438 107 E N 2.779 122.987 120.200 0.012 0.000 2.354 107 E HA 0.408 4.758 4.350 0.000 0.000 0.269 107 E C -0.082 176.516 176.600 -0.002 0.000 1.036 107 E CA 0.008 56.403 56.400 -0.009 0.000 0.876 107 E CB 1.704 31.439 29.700 0.059 0.000 1.009 107 E HN 0.813 nan 8.360 nan 0.000 0.416 108 S N 2.126 117.771 115.700 -0.091 0.000 2.526 108 S HA 0.680 5.150 4.470 0.000 0.000 0.293 108 S C -1.057 173.458 174.600 -0.143 0.000 1.092 108 S CA -0.830 57.394 58.200 0.041 0.000 0.980 108 S CB 0.808 64.170 63.200 0.270 0.000 1.048 108 S HN 0.341 nan 8.310 nan 0.000 0.483 109 Y N 0.235 120.580 120.300 0.076 0.000 2.499 109 Y HA 0.633 5.183 4.550 0.000 0.000 0.347 109 Y C -0.517 175.537 175.900 0.256 0.000 0.987 109 Y CA -1.166 57.011 58.100 0.128 0.000 1.044 109 Y CB 2.159 40.684 38.460 0.109 0.000 1.245 109 Y HN 0.601 nan 8.280 nan 0.000 0.461 110 V N 4.904 124.988 119.914 0.283 0.000 2.357 110 V HA 0.369 4.490 4.120 0.000 0.000 0.284 110 V C -0.567 175.515 176.094 -0.020 0.000 1.018 110 V CA -0.715 61.649 62.300 0.107 0.000 0.841 110 V CB 1.142 32.885 31.823 -0.133 0.000 0.991 110 V HN 0.481 nan 8.190 nan 0.000 0.437 111 I N 4.906 125.491 120.570 0.026 0.000 2.306 111 I HA 0.386 4.556 4.170 0.000 0.000 0.288 111 I C 0.743 176.819 176.117 -0.069 0.000 1.036 111 I CA -0.360 60.945 61.300 0.009 0.000 1.221 111 I CB 0.284 38.315 38.000 0.051 0.000 1.385 111 I HN 0.593 nan 8.210 nan 0.000 0.472 112 H N 4.580 123.699 119.070 0.082 0.000 2.703 112 H HA 0.608 5.164 4.556 0.000 0.000 0.377 112 H C 0.168 175.524 175.328 0.046 0.000 1.392 112 H CA -0.148 55.935 56.048 0.059 0.000 1.458 112 H CB 1.304 31.096 29.762 0.050 0.000 1.529 112 H HN 0.741 nan 8.280 nan 0.000 0.619 113 A N 0.582 123.513 122.820 0.185 0.000 2.601 113 A HA 0.407 4.727 4.320 0.000 0.000 0.291 113 A C -2.799 174.846 177.584 0.101 0.000 1.075 113 A CA -1.508 50.595 52.037 0.110 0.000 0.671 113 A CB 0.734 19.778 19.000 0.074 0.000 1.277 113 A HN 0.355 nan 8.150 nan 0.000 0.417 114 P HA 0.217 nan 4.420 nan 0.000 0.261 114 P C -0.305 177.042 177.300 0.079 0.000 1.183 114 P CA 0.664 63.805 63.100 0.068 0.000 0.761 114 P CB 0.798 32.533 31.700 0.058 0.000 0.785 115 S N 2.540 118.291 115.700 0.085 0.000 2.578 115 S HA 0.336 4.806 4.470 0.000 0.000 0.301 115 S C 1.026 175.690 174.600 0.105 0.000 1.091 115 S CA -0.664 57.603 58.200 0.111 0.000 1.032 115 S CB 0.525 63.812 63.200 0.144 0.000 1.064 115 S HN 0.317 nan 8.310 nan 0.000 0.508 116 I N 3.754 124.407 120.570 0.137 0.000 2.493 116 I HA 0.002 4.172 4.170 0.000 0.000 0.254 116 I C 1.609 177.759 176.117 0.055 0.000 1.160 116 I CA 1.437 62.795 61.300 0.097 0.000 1.445 116 I CB -0.593 37.495 38.000 0.146 0.000 1.086 116 I HN 0.889 nan 8.210 nan 0.000 0.433 117 Y N 0.771 121.089 120.300 0.030 0.000 2.315 117 Y HA -0.254 4.296 4.550 0.001 0.000 0.288 117 Y C 2.593 178.402 175.900 -0.151 0.000 1.154 117 Y CA 1.804 59.874 58.100 -0.050 0.000 1.229 117 Y CB -0.262 38.236 38.460 0.064 0.000 0.980 117 Y HN 0.410 nan 8.280 nan 0.000 0.540 118 S N -1.542 114.101 115.700 -0.096 0.000 2.505 118 S HA 0.267 4.737 4.470 0.000 0.000 0.216 118 S C 1.925 176.428 174.600 -0.162 0.000 1.018 118 S CA 0.102 58.197 58.200 -0.175 0.000 0.911 118 S CB -0.234 62.941 63.200 -0.041 0.000 0.818 118 S HN 0.326 nan 8.310 nan 0.000 0.497 119 A N 2.149 124.902 122.820 -0.112 0.000 2.121 119 A HA 0.141 4.461 4.320 0.000 0.000 0.218 119 A C 2.216 179.718 177.584 -0.137 0.000 1.154 119 A CA 1.218 53.201 52.037 -0.090 0.000 0.679 119 A CB -1.056 17.918 19.000 -0.043 0.000 0.795 119 A HN 1.086 nan 8.150 nan 0.000 0.458 120 V N -2.184 117.592 119.914 -0.230 0.000 3.026 120 V HA -0.044 4.077 4.120 0.000 0.000 0.265 120 V C 2.054 178.029 176.094 -0.198 0.000 1.121 120 V CA 1.523 63.674 62.300 -0.249 0.000 1.142 120 V CB -1.690 29.863 31.823 -0.449 0.000 0.730 120 V HN 0.373 nan 8.190 nan 0.000 0.503 121 G N 0.211 108.895 108.800 -0.193 0.000 2.498 121 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 121 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 121 G C 1.447 176.247 174.900 -0.166 0.000 1.119 121 G CA 0.898 45.906 45.100 -0.152 0.000 0.766 121 G HN 0.592 nan 8.290 nan 0.000 0.552 122 I N 1.701 122.200 120.570 -0.118 0.000 3.111 122 I HA -0.074 4.097 4.170 0.000 0.000 0.272 122 I C 2.689 178.799 176.117 -0.011 0.000 1.268 122 I CA 1.453 62.716 61.300 -0.062 0.000 1.467 122 I CB 0.070 38.062 38.000 -0.012 0.000 1.087 122 I HN 0.289 nan 8.210 nan 0.000 0.467 123 T N -2.949 111.564 114.554 -0.068 0.000 3.113 123 T HA 0.182 4.532 4.350 0.000 0.000 0.256 123 T C 1.537 176.194 174.700 -0.072 0.000 1.131 123 T CA 0.617 62.729 62.100 0.021 0.000 1.074 123 T CB 0.318 69.171 68.868 -0.026 0.000 0.944 123 T HN 0.497 nan 8.240 nan 0.000 0.516 124 G N 1.074 109.525 108.800 -0.582 0.000 2.217 124 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 124 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 124 G C -0.044 174.616 174.900 -0.401 0.000 0.990 124 G CA 0.023 44.551 45.100 -0.952 0.000 0.627 124 G HN 0.619 nan 8.290 nan 0.000 0.522 125 L N 2.111 123.194 121.223 -0.233 0.000 2.349 125 L HA 0.413 4.753 4.340 0.000 0.000 0.275 125 L C 0.647 177.526 176.870 0.017 0.000 1.115 125 L CA -1.182 53.554 54.840 -0.173 0.000 0.820 125 L CB 0.514 42.479 42.059 -0.157 0.000 1.135 125 L HN 0.108 nan 8.230 nan 0.000 0.445 126 H N 3.834 122.950 119.070 0.078 0.000 2.975 126 H HA 0.030 4.586 4.556 0.000 0.000 0.303 126 H C 0.860 176.263 175.328 0.124 0.000 1.023 126 H CA -0.323 55.747 56.048 0.036 0.000 1.473 126 H CB 0.836 30.522 29.762 -0.126 0.000 1.498 126 H HN 0.459 nan 8.280 nan 0.000 0.549 127 I N 2.927 123.636 120.570 0.232 0.000 2.335 127 I HA -0.298 3.872 4.170 0.000 0.000 0.251 127 I C 2.264 178.493 176.117 0.186 0.000 1.129 127 I CA 1.152 62.519 61.300 0.113 0.000 1.402 127 I CB -0.913 37.058 38.000 -0.048 0.000 1.069 127 I HN 0.676 nan 8.210 nan 0.000 0.424 128 Y N 0.797 121.169 120.300 0.121 0.000 2.509 128 Y HA 0.049 4.599 4.550 0.000 0.000 0.293 128 Y C 1.898 177.856 175.900 0.097 0.000 1.133 128 Y CA 0.763 58.913 58.100 0.082 0.000 1.283 128 Y CB -0.862 37.606 38.460 0.014 0.000 1.001 128 Y HN -0.003 nan 8.280 nan 0.000 0.555 129 K N -0.006 120.044 120.400 -0.584 0.000 2.459 129 K HA 0.077 4.398 4.320 0.000 0.000 0.193 129 K C -0.641 175.744 176.600 -0.359 0.000 1.030 129 K CA -0.179 55.730 56.287 -0.631 0.000 1.026 129 K CB -0.090 31.859 32.500 -0.919 0.000 0.809 129 K HN 0.115 nan 8.250 nan 0.000 0.504 130 F N 0.835 120.680 119.950 -0.176 0.000 2.495 130 F HA 0.122 4.650 4.527 0.000 0.000 0.365 130 F C 1.473 177.259 175.800 -0.022 0.000 1.090 130 F CA -0.148 57.817 58.000 -0.059 0.000 1.235 130 F CB 0.773 39.739 39.000 -0.057 0.000 1.119 130 F HN -0.021 nan 8.300 nan 0.000 0.562 131 G N 2.903 111.760 108.800 0.096 0.000 2.773 131 G HA2 0.197 4.157 3.960 0.000 0.000 0.186 131 G HA3 0.197 4.157 3.960 0.000 0.000 0.186 131 G C -0.445 174.551 174.900 0.161 0.000 1.411 131 G CA -0.728 44.428 45.100 0.092 0.000 1.054 131 G HN 0.554 nan 8.290 nan 0.000 0.579 132 K N -0.638 119.835 120.400 0.122 0.000 2.397 132 K HA 0.264 4.584 4.320 0.000 0.000 0.265 132 K C -0.231 176.478 176.600 0.181 0.000 0.982 132 K CA 0.126 56.498 56.287 0.141 0.000 0.931 132 K CB 0.169 32.729 32.500 0.101 0.000 0.943 132 K HN 0.324 nan 8.250 nan 0.000 0.501 133 S N -0.138 115.688 115.700 0.209 0.000 2.689 133 S HA 0.860 5.331 4.470 0.000 0.000 0.306 133 S C -1.305 173.435 174.600 0.234 0.000 1.104 133 S CA -0.622 57.724 58.200 0.244 0.000 0.973 133 S CB 1.888 65.303 63.200 0.359 0.000 1.121 133 S HN 0.799 nan 8.310 nan 0.000 0.523 134 A N 0.538 123.510 122.820 0.254 0.000 2.599 134 A HA 0.775 5.095 4.320 0.000 0.000 0.290 134 A C -1.304 176.441 177.584 0.268 0.000 1.101 134 A CA -0.753 51.434 52.037 0.251 0.000 0.674 134 A CB 1.125 20.263 19.000 0.230 0.000 1.277 134 A HN 0.575 nan 8.150 nan 0.000 0.419 135 T N 0.909 115.578 114.554 0.193 0.000 2.812 135 T HA 0.505 4.856 4.350 0.000 0.000 0.282 135 T C -0.639 173.955 174.700 -0.177 0.000 0.990 135 T CA -0.368 61.785 62.100 0.089 0.000 0.960 135 T CB 1.367 70.288 68.868 0.089 0.000 0.948 135 T HN 0.647 nan 8.240 nan 0.000 0.438 136 V N 3.397 123.076 119.914 -0.392 0.000 2.370 136 V HA 0.473 4.593 4.120 0.000 0.000 0.257 136 V C 0.728 176.520 176.094 -0.503 0.000 1.064 136 V CA -0.566 61.216 62.300 -0.864 0.000 0.975 136 V CB -0.248 31.155 31.823 -0.700 0.000 1.067 136 V HN 1.078 nan 8.190 nan 0.000 0.485 137 A N 5.252 127.862 122.820 -0.350 0.000 2.327 137 A HA 0.646 4.967 4.320 0.000 0.000 0.283 137 A C -0.577 176.928 177.584 -0.132 0.000 1.127 137 A CA -0.421 51.532 52.037 -0.140 0.000 0.810 137 A CB 0.201 19.226 19.000 0.042 0.000 1.066 137 A HN 0.637 nan 8.150 nan 0.000 0.492 138 Y N 2.000 122.254 120.300 -0.077 0.000 2.526 138 Y HA 0.262 4.812 4.550 0.000 0.000 0.330 138 Y C -1.765 174.076 175.900 -0.098 0.000 1.156 138 Y CA -0.947 57.099 58.100 -0.089 0.000 1.419 138 Y CB -0.022 38.411 38.460 -0.046 0.000 1.250 138 Y HN 0.476 nan 8.280 nan 0.000 0.540 139 P HA 0.142 nan 4.420 nan 0.000 0.275 139 P C -1.134 176.211 177.300 0.076 0.000 1.228 139 P CA -0.461 62.582 63.100 -0.095 0.000 0.786 139 P CB 0.604 32.112 31.700 -0.320 0.000 0.927 140 E N 1.454 121.749 120.200 0.157 0.000 2.260 140 E HA 0.523 4.874 4.350 0.000 0.000 0.266 140 E C 0.182 176.885 176.600 0.172 0.000 0.887 140 E CA -0.954 55.527 56.400 0.135 0.000 0.777 140 E CB 1.179 30.949 29.700 0.117 0.000 1.205 140 E HN 0.597 nan 8.360 nan 0.000 0.414 141 G N 4.368 113.240 108.800 0.121 0.000 2.547 141 G HA2 -0.402 3.558 3.960 0.000 0.000 0.271 141 G HA3 -0.402 3.558 3.960 0.000 0.000 0.271 141 G C 0.269 175.266 174.900 0.161 0.000 1.209 141 G CA 0.359 45.533 45.100 0.124 0.000 0.959 141 G HN 0.715 nan 8.290 nan 0.000 0.563 142 N N -0.112 118.693 118.700 0.176 0.000 2.461 142 N HA 0.064 4.804 4.740 0.000 0.000 0.188 142 N C 0.404 176.058 175.510 0.241 0.000 1.134 142 N CA 0.023 53.178 53.050 0.175 0.000 0.878 142 N CB 0.240 38.811 38.487 0.140 0.000 0.972 142 N HN 0.476 nan 8.380 nan 0.000 0.456 143 W N 1.212 122.568 121.300 0.094 0.000 2.358 143 W HA 0.242 4.902 4.660 0.000 0.000 0.307 143 W C -1.469 175.138 176.519 0.148 0.000 1.203 143 W CA -0.368 57.040 57.345 0.104 0.000 1.279 143 W CB 0.296 29.792 29.460 0.061 0.000 1.264 143 W HN -0.097 nan 8.180 nan 0.000 0.474 144 F N 9.198 128.798 119.950 -0.583 0.000 2.552 144 F HA 0.373 4.900 4.527 0.000 0.000 0.369 144 F C -2.013 173.461 175.800 -0.544 0.000 1.112 144 F CA -2.694 55.072 58.000 -0.389 0.000 1.129 144 F CB 0.527 39.392 39.000 -0.224 0.000 1.360 144 F HN 0.119 nan 8.300 nan 0.000 0.473 145 P HA 0.167 nan 4.420 nan 0.000 0.266 145 P C 0.307 177.564 177.300 -0.072 0.000 1.195 145 P CA 0.327 63.335 63.100 -0.153 0.000 0.768 145 P CB 0.844 32.626 31.700 0.137 0.000 0.838 146 T N -3.681 110.757 114.554 -0.193 0.000 3.131 146 T HA 0.010 4.360 4.350 0.000 0.000 0.283 146 T C 1.517 175.913 174.700 -0.507 0.000 0.906 146 T CA 0.451 62.269 62.100 -0.470 0.000 0.882 146 T CB -0.803 67.912 68.868 -0.255 0.000 1.208 146 T HN 0.279 nan 8.240 nan 0.000 0.561 147 S N 2.531 118.111 115.700 -0.200 0.000 2.389 147 S HA -0.320 4.151 4.470 0.000 0.000 0.231 147 S C 1.898 176.490 174.600 -0.014 0.000 1.052 147 S CA 1.756 59.932 58.200 -0.041 0.000 1.053 147 S CB -1.533 61.714 63.200 0.078 0.000 0.886 147 S HN 0.857 nan 8.310 nan 0.000 0.456 148 Y N 0.168 120.528 120.300 0.099 0.000 2.315 148 Y HA -0.080 4.470 4.550 0.001 0.000 0.288 148 Y C 2.323 178.276 175.900 0.088 0.000 1.154 148 Y CA 0.593 58.742 58.100 0.081 0.000 1.229 148 Y CB -1.245 37.248 38.460 0.055 0.000 0.980 148 Y HN 0.309 nan 8.280 nan 0.000 0.540 149 Y N 2.042 122.161 120.300 -0.301 0.000 2.200 149 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 149 Y C 1.733 177.608 175.900 -0.042 0.000 1.137 149 Y CA 1.910 59.925 58.100 -0.141 0.000 1.163 149 Y CB -0.357 37.959 38.460 -0.240 0.000 0.988 149 Y HN 0.147 nan 8.280 nan 0.000 0.518 150 D N -0.608 119.846 120.400 0.091 0.000 2.178 150 D HA -0.148 4.492 4.640 0.000 0.000 0.202 150 D C 2.381 178.683 176.300 0.002 0.000 0.974 150 D CA 1.345 55.374 54.000 0.049 0.000 0.841 150 D CB -0.423 40.422 40.800 0.076 0.000 0.953 150 D HN 0.335 nan 8.370 nan 0.000 0.478 151 V N 1.645 121.579 119.914 0.033 0.000 2.295 151 V HA -0.215 3.905 4.120 0.000 0.000 0.246 151 V C 2.597 178.696 176.094 0.008 0.000 1.049 151 V CA 1.116 63.444 62.300 0.047 0.000 1.024 151 V CB -0.391 31.492 31.823 0.101 0.000 0.648 151 V HN 0.180 nan 8.190 nan 0.000 0.447 152 I N -0.161 120.397 120.570 -0.019 0.000 2.264 152 I HA -0.298 3.872 4.170 0.000 0.000 0.248 152 I C 2.596 178.653 176.117 -0.100 0.000 1.111 152 I CA 1.893 63.160 61.300 -0.054 0.000 1.382 152 I CB -0.455 37.497 38.000 -0.080 0.000 1.060 152 I HN 0.332 nan 8.210 nan 0.000 0.418 153 K N 1.227 121.530 120.400 -0.161 0.000 2.001 153 K HA -0.253 4.067 4.320 0.000 0.000 0.208 153 K C 2.127 178.690 176.600 -0.061 0.000 1.048 153 K CA 1.761 57.965 56.287 -0.137 0.000 0.932 153 K CB -0.122 32.288 32.500 -0.149 0.000 0.715 153 K HN 0.248 nan 8.250 nan 0.000 0.437 154 E N 0.421 120.600 120.200 -0.035 0.000 2.049 154 E HA -0.269 4.082 4.350 0.000 0.000 0.198 154 E C 1.713 178.303 176.600 -0.017 0.000 1.007 154 E CA 1.760 58.153 56.400 -0.012 0.000 0.809 154 E CB -0.041 29.663 29.700 0.006 0.000 0.749 154 E HN 0.310 nan 8.360 nan 0.000 0.450 155 N N 0.408 119.097 118.700 -0.018 0.000 2.120 155 N HA -0.155 4.586 4.740 0.000 0.000 0.188 155 N C 1.710 177.193 175.510 -0.046 0.000 1.024 155 N CA 1.379 54.412 53.050 -0.028 0.000 0.852 155 N CB -0.634 37.837 38.487 -0.025 0.000 1.003 155 N HN 0.310 nan 8.380 nan 0.000 0.424 156 A N 1.590 124.383 122.820 -0.046 0.000 1.917 156 A HA -0.199 4.121 4.320 0.000 0.000 0.219 156 A C 2.055 179.614 177.584 -0.042 0.000 1.182 156 A CA 1.617 53.625 52.037 -0.047 0.000 0.633 156 A CB -0.575 18.396 19.000 -0.049 0.000 0.819 156 A HN 0.407 nan 8.150 nan 0.000 0.448 157 E N -0.554 119.625 120.200 -0.035 0.000 2.110 157 E HA -0.184 4.166 4.350 0.000 0.000 0.193 157 E C 2.016 178.599 176.600 -0.028 0.000 0.988 157 E CA 1.167 57.550 56.400 -0.027 0.000 0.804 157 E CB -0.179 29.510 29.700 -0.018 0.000 0.745 157 E HN 0.599 nan 8.360 nan 0.000 0.458 158 R N -0.454 120.027 120.500 -0.032 0.000 2.313 158 R HA 0.074 4.414 4.340 0.000 0.000 0.199 158 R C 1.301 177.569 176.300 -0.053 0.000 0.958 158 R CA 0.504 56.584 56.100 -0.033 0.000 1.047 158 R CB 0.374 30.658 30.300 -0.026 0.000 0.955 158 R HN 0.260 nan 8.270 nan 0.000 0.481 159 G N 0.983 109.743 108.800 -0.067 0.000 2.179 159 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 159 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 159 G C 0.134 174.933 174.900 -0.168 0.000 0.977 159 G CA -0.145 44.900 45.100 -0.092 0.000 0.641 159 G HN 0.152 nan 8.290 nan 0.000 0.533 160 L N 1.258 122.377 121.223 -0.173 0.000 2.418 160 L HA 0.507 4.848 4.340 0.000 0.000 0.265 160 L C 1.050 177.758 176.870 -0.270 0.000 1.143 160 L CA -1.219 53.455 54.840 -0.278 0.000 0.809 160 L CB 0.456 42.422 42.059 -0.155 0.000 1.124 160 L HN 0.111 nan 8.230 nan 0.000 0.456 161 H N 0.271 119.108 119.070 -0.389 0.000 2.547 161 H HA 0.356 4.912 4.556 0.001 0.000 0.362 161 H C -0.514 174.521 175.328 -0.489 0.000 1.181 161 H CA -0.469 55.207 56.048 -0.621 0.000 1.376 161 H CB 1.134 30.096 29.762 -1.334 0.000 1.488 161 H HN 0.447 nan 8.280 nan 0.000 0.583 162 T N 2.666 117.093 114.554 -0.211 0.000 2.824 162 T HA 0.302 4.652 4.350 0.000 0.000 0.282 162 T C -0.249 174.503 174.700 0.087 0.000 0.993 162 T CA -0.682 61.410 62.100 -0.013 0.000 0.967 162 T CB 1.389 70.265 68.868 0.013 0.000 0.960 162 T HN 0.202 nan 8.240 nan 0.000 0.441 163 L N 4.474 125.832 121.223 0.225 0.000 2.282 163 L HA 0.630 4.970 4.340 0.000 0.000 0.288 163 L C -1.354 175.466 176.870 -0.083 0.000 1.033 163 L CA -0.496 54.408 54.840 0.107 0.000 0.807 163 L CB 0.539 42.601 42.059 0.004 0.000 1.209 163 L HN 0.604 nan 8.230 nan 0.000 0.423 164 L N 6.260 127.399 121.223 -0.140 0.000 2.318 164 L HA 0.420 4.760 4.340 0.000 0.000 0.277 164 L C -0.876 175.912 176.870 -0.137 0.000 1.008 164 L CA -0.442 54.335 54.840 -0.106 0.000 0.846 164 L CB 0.822 42.842 42.059 -0.065 0.000 1.220 164 L HN 0.455 nan 8.230 nan 0.000 0.423 165 F N 3.602 123.555 119.950 0.005 0.000 2.504 165 F HA 0.229 4.756 4.527 0.000 0.000 0.369 165 F C 0.601 176.363 175.800 -0.062 0.000 1.082 165 F CA -0.147 57.850 58.000 -0.005 0.000 1.216 165 F CB 0.370 39.376 39.000 0.010 0.000 1.108 165 F HN 0.232 nan 8.300 nan 0.000 0.554 166 L N 2.564 123.849 121.223 0.104 0.000 2.395 166 L HA 0.227 4.568 4.340 0.000 0.000 0.269 166 L C 0.283 177.138 176.870 -0.024 0.000 1.133 166 L CA -0.737 54.088 54.840 -0.025 0.000 0.812 166 L CB 0.604 42.653 42.059 -0.017 0.000 1.125 166 L HN 0.521 nan 8.230 nan 0.000 0.452 167 D N 1.708 122.007 120.400 -0.168 0.000 2.378 167 D HA 0.339 4.979 4.640 0.000 0.000 0.238 167 D C -0.700 175.592 176.300 -0.012 0.000 1.180 167 D CA 0.242 54.164 54.000 -0.130 0.000 0.895 167 D CB 0.911 41.545 40.800 -0.276 0.000 1.192 167 D HN 0.390 nan 8.370 nan 0.000 0.438 168 I N 0.989 121.605 120.570 0.077 0.000 2.722 168 I HA 0.323 4.493 4.170 0.000 0.000 0.295 168 I C -1.410 174.750 176.117 0.071 0.000 1.161 168 I CA -0.752 60.609 61.300 0.101 0.000 1.032 168 I CB 1.469 39.573 38.000 0.173 0.000 1.244 168 I HN 0.145 nan 8.210 nan 0.000 0.421 169 K N 6.463 126.834 120.400 -0.047 0.000 2.877 169 K HA 0.393 4.713 4.320 0.000 0.000 0.176 169 K C 0.594 177.114 176.600 -0.133 0.000 1.075 169 K CA -0.048 56.204 56.287 -0.057 0.000 0.939 169 K CB 1.263 33.720 32.500 -0.073 0.000 1.237 169 K HN 0.778 nan 8.250 nan 0.000 0.607 170 A N 1.584 124.388 122.820 -0.027 0.000 1.894 170 A HA -0.292 4.028 4.320 0.000 0.000 0.220 170 A C 1.938 179.541 177.584 0.031 0.000 1.237 170 A CA 2.053 54.122 52.037 0.055 0.000 0.660 170 A CB -0.250 18.890 19.000 0.233 0.000 0.835 170 A HN 0.637 nan 8.150 nan 0.000 0.461 171 E N -0.662 119.555 120.200 0.028 0.000 2.077 171 E HA -0.168 4.182 4.350 0.000 0.000 0.193 171 E C 1.910 178.502 176.600 -0.013 0.000 0.989 171 E CA 1.377 57.789 56.400 0.019 0.000 0.800 171 E CB -0.147 29.558 29.700 0.009 0.000 0.746 171 E HN 0.662 nan 8.360 nan 0.000 0.452 172 K N 0.176 120.546 120.400 -0.050 0.000 2.486 172 K HA 0.064 4.384 4.320 0.000 0.000 0.194 172 K C 0.340 176.883 176.600 -0.094 0.000 1.033 172 K CA 0.073 56.319 56.287 -0.068 0.000 1.004 172 K CB 0.156 32.602 32.500 -0.090 0.000 0.798 172 K HN 0.018 nan 8.250 nan 0.000 0.495 173 R N 0.243 120.665 120.500 -0.130 0.000 3.651 173 R HA -0.138 4.202 4.340 0.000 0.000 0.292 173 R C -0.617 175.454 176.300 -0.381 0.000 1.161 173 R CA 0.505 56.494 56.100 -0.185 0.000 0.787 173 R CB -1.204 29.102 30.300 0.010 0.000 1.249 173 R HN 0.216 nan 8.270 nan 0.000 0.476 174 M N 0.820 120.156 119.600 -0.441 0.000 2.144 174 M HA 0.236 4.716 4.480 0.000 0.000 0.356 174 M C -0.711 175.313 176.300 -0.460 0.000 1.217 174 M CA 0.132 55.247 55.300 -0.308 0.000 1.087 174 M CB 0.971 33.464 32.600 -0.178 0.000 1.609 174 M HN -0.039 nan 8.290 nan 0.000 0.467 175 Y N 2.790 123.176 120.300 0.144 0.000 2.376 175 Y HA 0.387 4.938 4.550 0.001 0.000 0.326 175 Y C 0.350 176.303 175.900 0.089 0.000 0.970 175 Y CA -0.649 57.514 58.100 0.106 0.000 1.248 175 Y CB 1.359 39.842 38.460 0.038 0.000 1.117 175 Y HN 0.635 nan 8.280 nan 0.000 0.476 176 M N 4.063 123.751 119.600 0.148 0.000 2.251 176 M HA 0.109 4.590 4.480 0.000 0.000 0.343 176 M C 0.186 176.494 176.300 0.013 0.000 1.245 176 M CA 0.560 55.850 55.300 -0.017 0.000 1.061 176 M CB 0.456 32.817 32.600 -0.399 0.000 1.723 176 M HN 0.834 nan 8.290 nan 0.000 0.449 177 T N 2.132 116.716 114.554 0.050 0.000 2.944 177 T HA 0.641 4.991 4.350 0.000 0.000 0.284 177 T C 0.949 175.789 174.700 0.234 0.000 1.010 177 T CA -0.463 61.710 62.100 0.123 0.000 1.025 177 T CB 1.521 70.488 68.868 0.166 0.000 1.079 177 T HN 0.745 nan 8.240 nan 0.000 0.516 178 A N 1.730 124.807 122.820 0.429 0.000 1.940 178 A HA -0.128 4.192 4.320 0.000 0.000 0.219 178 A C 2.058 179.801 177.584 0.266 0.000 1.176 178 A CA 1.966 54.161 52.037 0.263 0.000 0.631 178 A CB -1.368 17.724 19.000 0.154 0.000 0.814 178 A HN 0.913 nan 8.150 nan 0.000 0.446 179 N N 0.361 119.264 118.700 0.338 0.000 2.058 179 N HA -0.153 4.588 4.740 0.000 0.000 0.191 179 N C 1.608 177.222 175.510 0.173 0.000 1.037 179 N CA 1.734 54.932 53.050 0.246 0.000 0.848 179 N CB -0.419 38.184 38.487 0.192 0.000 1.021 179 N HN 0.658 nan 8.380 nan 0.000 0.422 180 E N 0.465 120.754 120.200 0.149 0.000 2.097 180 E HA -0.194 4.156 4.350 0.000 0.000 0.196 180 E C 1.997 178.635 176.600 0.062 0.000 1.000 180 E CA 1.190 57.659 56.400 0.115 0.000 0.804 180 E CB -0.223 29.549 29.700 0.120 0.000 0.740 180 E HN 0.463 nan 8.360 nan 0.000 0.454 181 A N 1.011 123.844 122.820 0.022 0.000 1.930 181 A HA -0.164 4.156 4.320 0.000 0.000 0.217 181 A C 2.150 179.721 177.584 -0.021 0.000 1.175 181 A CA 1.280 53.282 52.037 -0.058 0.000 0.627 181 A CB -0.398 18.553 19.000 -0.083 0.000 0.815 181 A HN 0.136 nan 8.150 nan 0.000 0.443 182 M N -0.759 118.896 119.600 0.092 0.000 2.175 182 M HA -0.130 4.351 4.480 0.000 0.000 0.264 182 M C 2.025 178.452 176.300 0.212 0.000 1.063 182 M CA 1.213 56.636 55.300 0.205 0.000 1.119 182 M CB -0.296 32.496 32.600 0.319 0.000 1.377 182 M HN 0.373 nan 8.290 nan 0.000 0.415 183 E N 0.559 120.860 120.200 0.169 0.000 2.051 183 E HA -0.163 4.187 4.350 0.000 0.000 0.192 183 E C 2.070 178.773 176.600 0.171 0.000 0.991 183 E CA 1.272 57.773 56.400 0.168 0.000 0.799 183 E CB -0.505 29.282 29.700 0.145 0.000 0.748 183 E HN 0.531 nan 8.360 nan 0.000 0.449 184 L N 0.444 121.757 121.223 0.150 0.000 2.046 184 L HA -0.183 4.157 4.340 0.000 0.000 0.208 184 L C 2.633 179.649 176.870 0.245 0.000 1.077 184 L CA 0.788 55.764 54.840 0.226 0.000 0.747 184 L CB -0.394 41.753 42.059 0.146 0.000 0.896 184 L HN 0.089 nan 8.230 nan 0.000 0.432 185 L N -0.798 120.481 121.223 0.093 0.000 2.141 185 L HA -0.215 4.125 4.340 0.000 0.000 0.209 185 L C 2.432 179.416 176.870 0.191 0.000 1.094 185 L CA 0.997 55.835 54.840 -0.003 0.000 0.763 185 L CB -0.312 41.255 42.059 -0.819 0.000 0.908 185 L HN 0.237 nan 8.230 nan 0.000 0.437 186 L N -0.491 120.898 121.223 0.277 0.000 2.017 186 L HA -0.228 4.113 4.340 0.000 0.000 0.208 186 L C 2.466 179.429 176.870 0.155 0.000 1.073 186 L CA 1.434 56.453 54.840 0.298 0.000 0.745 186 L CB -0.468 41.745 42.059 0.257 0.000 0.894 186 L HN 0.181 nan 8.230 nan 0.000 0.432 187 K N -0.532 119.940 120.400 0.120 0.000 2.362 187 K HA -0.068 4.252 4.320 0.000 0.000 0.200 187 K C 1.835 178.378 176.600 -0.096 0.000 1.046 187 K CA 0.732 57.030 56.287 0.019 0.000 0.952 187 K CB 0.054 32.581 32.500 0.047 0.000 0.753 187 K HN 0.181 nan 8.250 nan 0.000 0.466 188 V N 0.604 120.493 119.914 -0.042 0.000 2.878 188 V HA -0.105 4.016 4.120 0.000 0.000 0.250 188 V C 2.107 177.973 176.094 -0.380 0.000 1.075 188 V CA 1.209 63.366 62.300 -0.238 0.000 1.096 188 V CB -0.027 31.689 31.823 -0.179 0.000 0.724 188 V HN 0.231 nan 8.190 nan 0.000 0.467 189 E N 1.171 121.315 120.200 -0.092 0.000 2.047 189 E HA -0.220 4.130 4.350 0.000 0.000 0.191 189 E C 1.807 178.371 176.600 -0.060 0.000 0.987 189 E CA 1.687 58.102 56.400 0.024 0.000 0.799 189 E CB -0.336 29.509 29.700 0.242 0.000 0.752 189 E HN 0.507 nan 8.360 nan 0.000 0.449 190 D N -0.255 120.115 120.400 -0.051 0.000 2.106 190 D HA -0.194 4.447 4.640 0.000 0.000 0.191 190 D C 2.007 178.235 176.300 -0.120 0.000 0.997 190 D CA 1.333 55.294 54.000 -0.065 0.000 0.834 190 D CB -0.274 40.489 40.800 -0.061 0.000 0.956 190 D HN 0.290 nan 8.370 nan 0.000 0.448 191 M N -0.151 119.333 119.600 -0.193 0.000 2.159 191 M HA -0.150 4.330 4.480 0.000 0.000 0.263 191 M C 1.797 177.970 176.300 -0.211 0.000 1.063 191 M CA 1.398 56.565 55.300 -0.222 0.000 1.110 191 M CB 0.102 32.516 32.600 -0.311 0.000 1.374 191 M HN -0.060 nan 8.290 nan 0.000 0.411 192 K N -0.551 119.687 120.400 -0.269 0.000 2.313 192 K HA 0.091 4.411 4.320 0.000 0.000 0.197 192 K C 0.156 176.709 176.600 -0.079 0.000 1.061 192 K CA 0.091 56.245 56.287 -0.221 0.000 0.980 192 K CB 0.488 32.737 32.500 -0.418 0.000 0.888 192 K HN 0.095 nan 8.250 nan 0.000 0.502 193 K N 0.132 120.507 120.400 -0.041 0.000 3.148 193 K HA -0.174 4.147 4.320 0.000 0.000 0.267 193 K C 0.540 177.197 176.600 0.094 0.000 0.996 193 K CA 0.189 56.498 56.287 0.036 0.000 0.737 193 K CB -1.721 30.782 32.500 0.006 0.000 1.308 193 K HN 0.497 nan 8.250 nan 0.000 0.470 194 G N -0.109 108.816 108.800 0.207 0.000 3.042 194 G HA2 0.295 4.256 3.960 0.000 0.000 0.212 194 G HA3 0.295 4.256 3.960 0.000 0.000 0.212 194 G C 1.065 176.051 174.900 0.143 0.000 1.166 194 G CA 0.403 45.623 45.100 0.200 0.000 0.767 194 G HN 0.766 nan 8.290 nan 0.000 0.546 195 G N -0.371 108.521 108.800 0.152 0.000 2.225 195 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 195 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 195 G C 1.027 175.971 174.900 0.072 0.000 1.024 195 G CA 0.589 45.745 45.100 0.093 0.000 0.784 195 G HN 0.472 nan 8.290 nan 0.000 0.507 196 V N -1.554 118.422 119.914 0.103 0.000 2.446 196 V HA 0.367 4.487 4.120 0.000 0.000 0.244 196 V C 0.935 177.081 176.094 0.087 0.000 1.039 196 V CA 1.769 64.054 62.300 -0.025 0.000 1.045 196 V CB -0.042 31.541 31.823 -0.400 0.000 0.681 196 V HN 0.431 nan 8.190 nan 0.000 0.459 197 F N 1.272 121.248 119.950 0.042 0.000 2.553 197 F HA 0.590 5.118 4.527 0.000 0.000 0.335 197 F C -0.056 175.806 175.800 0.104 0.000 1.148 197 F CA -0.341 57.706 58.000 0.078 0.000 0.963 197 F CB 1.501 40.584 39.000 0.139 0.000 1.217 197 F HN 0.088 nan 8.300 nan 0.000 0.441 198 T N 0.492 114.902 114.554 -0.240 0.000 2.841 198 T HA 0.266 4.616 4.350 0.000 0.000 0.296 198 T C 0.394 174.961 174.700 -0.222 0.000 1.166 198 T CA -0.782 61.246 62.100 -0.120 0.000 1.007 198 T CB 1.528 70.373 68.868 -0.039 0.000 1.253 198 T HN 0.290 nan 8.240 nan 0.000 0.511 199 D N 0.441 120.784 120.400 -0.095 0.000 2.280 199 D HA -0.104 4.536 4.640 0.000 0.000 0.206 199 D C 1.112 177.348 176.300 -0.106 0.000 0.988 199 D CA 1.305 55.258 54.000 -0.079 0.000 0.886 199 D CB 0.021 40.806 40.800 -0.025 0.000 0.914 199 D HN 0.566 nan 8.370 nan 0.000 0.473 200 D N -0.539 119.789 120.400 -0.120 0.000 2.355 200 D HA -0.007 4.634 4.640 0.000 0.000 0.206 200 D C 0.342 176.556 176.300 -0.143 0.000 1.010 200 D CA 0.246 54.183 54.000 -0.105 0.000 0.875 200 D CB 0.146 40.903 40.800 -0.072 0.000 0.966 200 D HN 0.055 nan 8.370 nan 0.000 0.512 201 T N 2.202 116.622 114.554 -0.225 0.000 2.923 201 T HA -0.011 4.339 4.350 0.000 0.000 0.304 201 T C 0.297 174.870 174.700 -0.211 0.000 1.044 201 T CA -0.113 61.836 62.100 -0.252 0.000 1.141 201 T CB 0.662 69.262 68.868 -0.446 0.000 1.023 201 T HN -0.046 nan 8.240 nan 0.000 0.533 202 L N 6.413 127.554 121.223 -0.137 0.000 2.319 202 L HA 0.584 4.924 4.340 0.000 0.000 0.280 202 L C -0.259 176.560 176.870 -0.086 0.000 1.099 202 L CA -0.220 54.561 54.840 -0.099 0.000 0.828 202 L CB 0.418 42.430 42.059 -0.079 0.000 1.150 202 L HN 0.513 nan 8.230 nan 0.000 0.442 203 V N 3.078 122.957 119.914 -0.058 0.000 3.074 203 V HA 0.848 4.969 4.120 0.000 0.000 0.314 203 V C -0.688 175.378 176.094 -0.048 0.000 1.117 203 V CA -0.821 61.467 62.300 -0.020 0.000 1.014 203 V CB 1.844 33.705 31.823 0.063 0.000 1.057 203 V HN 0.539 nan 8.190 nan 0.000 0.438 204 V N 1.219 121.093 119.914 -0.066 0.000 2.709 204 V HA 0.691 4.811 4.120 0.000 0.000 0.308 204 V C -0.597 175.406 176.094 -0.152 0.000 1.062 204 V CA -0.517 61.721 62.300 -0.105 0.000 0.901 204 V CB 1.936 33.696 31.823 -0.105 0.000 1.003 204 V HN 0.809 nan 8.190 nan 0.000 0.425 205 V N 5.135 124.898 119.914 -0.252 0.000 2.487 205 V HA 0.547 4.668 4.120 0.000 0.000 0.298 205 V C -0.865 175.008 176.094 -0.367 0.000 1.028 205 V CA -0.583 61.472 62.300 -0.409 0.000 0.860 205 V CB 1.826 33.117 31.823 -0.887 0.000 0.991 205 V HN 0.647 nan 8.190 nan 0.000 0.427 206 L N 4.863 125.914 121.223 -0.286 0.000 2.325 206 L HA 0.916 5.256 4.340 0.000 0.000 0.281 206 L C -0.033 176.710 176.870 -0.212 0.000 1.004 206 L CA -0.333 54.382 54.840 -0.209 0.000 0.823 206 L CB 1.342 43.324 42.059 -0.129 0.000 1.236 206 L HN 0.759 nan 8.230 nan 0.000 0.415 207 A N 4.703 127.395 122.820 -0.214 0.000 2.319 207 A HA 0.759 5.079 4.320 0.000 0.000 0.310 207 A C 0.259 177.813 177.584 -0.049 0.000 1.152 207 A CA -0.508 51.441 52.037 -0.146 0.000 0.783 207 A CB 0.523 19.327 19.000 -0.327 0.000 1.184 207 A HN 0.797 nan 8.150 nan 0.000 0.474 208 R N -0.150 120.366 120.500 0.026 0.000 3.407 208 R HA -0.162 4.178 4.340 0.000 0.000 0.277 208 R C 0.490 176.720 176.300 -0.118 0.000 1.119 208 R CA 0.485 56.574 56.100 -0.017 0.000 0.750 208 R CB -2.078 28.182 30.300 -0.067 0.000 1.258 208 R HN 1.531 nan 8.270 nan 0.000 0.432 209 A N 0.000 122.788 122.820 -0.053 0.000 2.561 209 A HA 0.394 4.715 4.320 0.000 0.000 0.234 209 A C 1.664 179.218 177.584 -0.049 0.000 1.055 209 A CA 1.260 53.261 52.037 -0.061 0.000 0.756 209 A CB 0.095 19.080 19.000 -0.025 0.000 0.986 209 A HN 1.088 nan 8.150 nan 0.000 0.505 210 G N 0.311 109.068 108.800 -0.071 0.000 2.238 210 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 210 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 210 G C 0.662 175.499 174.900 -0.105 0.000 0.996 210 G CA 0.848 45.943 45.100 -0.009 0.000 0.632 210 G HN 2.211 nan 8.290 nan 0.000 0.503 211 S N -0.406 115.031 115.700 -0.438 0.000 2.693 211 S HA 0.728 5.198 4.470 0.000 0.000 0.276 211 S C 1.255 175.679 174.600 -0.292 0.000 1.192 211 S CA -0.088 57.684 58.200 -0.713 0.000 0.994 211 S CB 1.815 64.180 63.200 -1.391 0.000 1.012 211 S HN 0.456 nan 8.310 nan 0.000 0.550 212 L N 1.169 122.280 121.223 -0.186 0.000 2.509 212 L HA 0.348 4.688 4.340 0.000 0.000 0.222 212 L C 0.579 177.399 176.870 -0.084 0.000 1.123 212 L CA 0.409 55.199 54.840 -0.085 0.000 0.856 212 L CB -0.195 41.848 42.059 -0.028 0.000 0.985 212 L HN 0.614 nan 8.230 nan 0.000 0.456 213 N N 0.173 118.801 118.700 -0.119 0.000 2.790 213 N HA 0.254 4.995 4.740 0.000 0.000 0.256 213 N C -2.511 172.932 175.510 -0.112 0.000 1.409 213 N CA -0.843 52.156 53.050 -0.086 0.000 0.799 213 N CB 1.393 39.851 38.487 -0.050 0.000 1.170 213 N HN -0.031 nan 8.380 nan 0.000 0.507 214 P HA 0.199 nan 4.420 nan 0.000 0.275 214 P C -0.373 176.880 177.300 -0.079 0.000 1.266 214 P CA -0.073 62.952 63.100 -0.125 0.000 0.793 214 P CB 1.077 32.704 31.700 -0.122 0.000 1.074 215 T N 1.227 115.731 114.554 -0.083 0.000 2.756 215 T HA 0.536 4.887 4.350 0.000 0.000 0.290 215 T C 0.074 174.702 174.700 -0.119 0.000 0.985 215 T CA -0.244 61.813 62.100 -0.071 0.000 0.955 215 T CB -0.142 68.701 68.868 -0.043 0.000 0.930 215 T HN 0.196 nan 8.240 nan 0.000 0.451 216 I N 4.267 124.785 120.570 -0.085 0.000 2.439 216 I HA 0.522 4.692 4.170 0.000 0.000 0.283 216 I C -0.104 175.966 176.117 -0.080 0.000 1.023 216 I CA -0.901 60.344 61.300 -0.093 0.000 1.100 216 I CB 1.063 39.041 38.000 -0.037 0.000 1.238 216 I HN 0.221 nan 8.210 nan 0.000 0.445 217 R N 4.552 124.977 120.500 -0.125 0.000 2.621 217 R HA 0.859 5.199 4.340 0.000 0.000 0.284 217 R C -1.210 175.046 176.300 -0.074 0.000 0.998 217 R CA -0.885 55.178 56.100 -0.062 0.000 0.895 217 R CB 2.654 32.975 30.300 0.035 0.000 1.195 217 R HN 0.720 nan 8.270 nan 0.000 0.450 218 A N 0.645 123.446 122.820 -0.031 0.000 2.454 218 A HA 0.957 5.277 4.320 0.000 0.000 0.302 218 A C -0.368 177.209 177.584 -0.011 0.000 1.079 218 A CA -0.183 51.833 52.037 -0.034 0.000 0.731 218 A CB 2.261 21.237 19.000 -0.041 0.000 1.299 218 A HN 0.828 nan 8.150 nan 0.000 0.413 219 G N -0.171 108.620 108.800 -0.016 0.000 2.327 219 G HA2 0.462 4.423 3.960 0.000 0.000 0.291 219 G HA3 0.462 4.423 3.960 0.000 0.000 0.291 219 G C -0.983 173.903 174.900 -0.022 0.000 1.290 219 G CA -0.837 44.257 45.100 -0.010 0.000 0.857 219 G HN 0.762 nan 8.290 nan 0.000 0.520 220 M N 1.057 120.641 119.600 -0.026 0.000 2.235 220 M HA 0.257 4.738 4.480 0.000 0.000 0.351 220 M C 1.775 178.054 176.300 -0.036 0.000 1.178 220 M CA -0.612 54.656 55.300 -0.052 0.000 1.143 220 M CB 1.585 34.154 32.600 -0.051 0.000 1.530 220 M HN 0.321 nan 8.290 nan 0.000 0.461 221 V N 3.128 122.993 119.914 -0.081 0.000 2.233 221 V HA -0.385 3.735 4.120 0.000 0.000 0.252 221 V C 2.405 178.509 176.094 0.017 0.000 1.063 221 V CA 2.741 65.021 62.300 -0.034 0.000 1.032 221 V CB -1.204 30.536 31.823 -0.138 0.000 0.645 221 V HN 1.008 nan 8.190 nan 0.000 0.446 222 K N 0.239 120.633 120.400 -0.009 0.000 2.127 222 K HA -0.287 4.033 4.320 0.000 0.000 0.208 222 K C 1.465 178.075 176.600 0.017 0.000 1.047 222 K CA 2.398 58.691 56.287 0.009 0.000 0.927 222 K CB -0.567 31.930 32.500 -0.006 0.000 0.716 222 K HN 0.456 nan 8.250 nan 0.000 0.450 223 D N 0.446 120.854 120.400 0.014 0.000 2.333 223 D HA 0.062 4.702 4.640 0.000 0.000 0.208 223 D C 1.823 178.146 176.300 0.038 0.000 0.984 223 D CA 0.683 54.694 54.000 0.018 0.000 0.873 223 D CB 0.224 41.030 40.800 0.011 0.000 0.935 223 D HN 0.279 nan 8.370 nan 0.000 0.521 224 L N -0.111 121.157 121.223 0.075 0.000 2.575 224 L HA 0.272 4.612 4.340 0.000 0.000 0.228 224 L C 2.154 179.110 176.870 0.143 0.000 1.075 224 L CA -0.020 54.910 54.840 0.149 0.000 0.867 224 L CB 0.433 42.647 42.059 0.258 0.000 1.097 224 L HN -0.094 nan 8.230 nan 0.000 0.485 225 I N 0.843 121.487 120.570 0.123 0.000 2.315 225 I HA -0.294 3.876 4.170 0.000 0.000 0.251 225 I C 1.645 177.798 176.117 0.061 0.000 1.125 225 I CA 1.591 62.969 61.300 0.129 0.000 1.392 225 I CB 0.117 38.191 38.000 0.122 0.000 1.065 225 I HN 0.257 nan 8.210 nan 0.000 0.424 226 R N 0.501 121.003 120.500 0.005 0.000 2.609 226 R HA 0.203 4.543 4.340 0.000 0.000 0.326 226 R C -0.036 176.192 176.300 -0.120 0.000 1.090 226 R CA -0.130 55.949 56.100 -0.034 0.000 1.072 226 R CB 0.134 30.426 30.300 -0.013 0.000 1.330 226 R HN 0.347 nan 8.270 nan 0.000 0.572 227 E N 1.402 121.451 120.200 -0.252 0.000 2.214 227 E HA 0.064 4.414 4.350 0.000 0.000 0.274 227 E C -1.192 174.969 176.600 -0.731 0.000 0.977 227 E CA -0.739 55.389 56.400 -0.452 0.000 0.827 227 E CB 1.289 30.692 29.700 -0.495 0.000 1.130 227 E HN -0.080 nan 8.360 nan 0.000 0.394 228 D N 2.855 122.962 120.400 -0.489 0.000 2.316 228 D HA 0.098 4.738 4.640 0.000 0.000 0.245 228 D C -0.448 175.644 176.300 -0.347 0.000 1.171 228 D CA -0.153 53.642 54.000 -0.341 0.000 0.856 228 D CB 0.318 41.044 40.800 -0.124 0.000 1.090 228 D HN 0.320 nan 8.370 nan 0.000 0.476 229 F N 2.627 122.613 119.950 0.060 0.000 2.695 229 F HA 0.402 4.929 4.527 -0.000 0.000 0.303 229 F C 1.615 177.432 175.800 0.028 0.000 1.091 229 F CA 0.434 58.410 58.000 -0.040 0.000 1.300 229 F CB -0.010 38.823 39.000 -0.277 0.000 1.071 229 F HN 0.620 nan 8.300 nan 0.000 0.578 230 G N 0.176 109.138 108.800 0.269 0.000 2.660 230 G HA2 -0.176 3.785 3.960 0.000 0.000 0.247 230 G HA3 -0.176 3.785 3.960 0.000 0.000 0.247 230 G C -0.990 174.121 174.900 0.352 0.000 1.328 230 G CA -1.016 44.228 45.100 0.240 0.000 0.884 230 G HN 0.005 nan 8.290 nan 0.000 0.531 231 D N 2.131 122.669 120.400 0.231 0.000 2.368 231 D HA 0.437 5.078 4.640 0.000 0.000 0.240 231 D C -1.384 175.012 176.300 0.159 0.000 1.169 231 D CA -0.137 53.953 54.000 0.149 0.000 0.906 231 D CB 0.653 41.506 40.800 0.089 0.000 1.187 231 D HN 0.369 nan 8.370 nan 0.000 0.435 232 P HA 0.168 nan 4.420 nan 0.000 0.275 232 P C -2.576 174.730 177.300 0.011 0.000 1.270 232 P CA -0.972 62.054 63.100 -0.123 0.000 0.791 232 P CB -0.451 31.142 31.700 -0.178 0.000 1.089 233 P HA 0.220 nan 4.420 nan 0.000 0.278 233 P C -0.641 176.817 177.300 0.264 0.000 1.238 233 P CA 0.212 63.364 63.100 0.086 0.000 0.794 233 P CB 0.692 32.447 31.700 0.091 0.000 0.955 234 H N 0.915 120.023 119.070 0.063 0.000 2.616 234 H HA 0.574 5.130 4.556 0.000 0.000 0.353 234 H C -0.431 174.898 175.328 0.002 0.000 1.170 234 H CA -1.062 55.000 56.048 0.024 0.000 1.212 234 H CB 2.071 31.860 29.762 0.046 0.000 1.653 234 H HN 0.272 nan 8.280 nan 0.000 0.537 235 I N 2.561 123.166 120.570 0.058 0.000 2.722 235 I HA 0.193 4.363 4.170 0.000 0.000 0.295 235 I C -1.497 174.575 176.117 -0.075 0.000 1.161 235 I CA -0.621 60.670 61.300 -0.014 0.000 1.032 235 I CB 2.260 40.232 38.000 -0.046 0.000 1.244 235 I HN 0.377 nan 8.210 nan 0.000 0.421 236 L N 7.991 129.171 121.223 -0.071 0.000 2.346 236 L HA 0.686 5.027 4.340 0.000 0.000 0.274 236 L C -1.345 175.496 176.870 -0.048 0.000 1.007 236 L CA -0.194 54.607 54.840 -0.064 0.000 0.818 236 L CB 1.631 43.672 42.059 -0.031 0.000 1.284 236 L HN 0.414 nan 8.230 nan 0.000 0.424 237 I N 5.010 125.559 120.570 -0.034 0.000 2.499 237 I HA 0.375 4.545 4.170 0.000 0.000 0.288 237 I C -0.993 175.105 176.117 -0.031 0.000 1.048 237 I CA -0.834 60.454 61.300 -0.019 0.000 1.062 237 I CB 2.142 40.137 38.000 -0.009 0.000 1.238 237 I HN 0.196 nan 8.210 nan 0.000 0.426 238 V N 7.906 127.808 119.914 -0.021 0.000 2.259 238 V HA 0.278 4.398 4.120 0.000 0.000 0.267 238 V C -2.176 173.862 176.094 -0.094 0.000 1.051 238 V CA -1.722 60.579 62.300 0.001 0.000 0.830 238 V CB 0.629 32.515 31.823 0.105 0.000 1.080 238 V HN 0.536 nan 8.190 nan 0.000 0.467 239 P HA 0.172 nan 4.420 nan 0.000 0.268 239 P C 0.634 177.931 177.300 -0.005 0.000 1.208 239 P CA 0.492 63.453 63.100 -0.232 0.000 0.777 239 P CB 0.856 32.363 31.700 -0.322 0.000 0.875 240 G N 1.631 110.568 108.800 0.229 0.000 3.022 240 G HA2 0.188 4.149 3.960 0.000 0.000 0.157 240 G HA3 0.188 4.149 3.960 0.000 0.000 0.157 240 G C -0.482 174.439 174.900 0.036 0.000 1.468 240 G CA -0.332 44.797 45.100 0.049 0.000 1.058 240 G HN 0.439 nan 8.290 nan 0.000 0.581 241 K N 0.357 120.745 120.400 -0.021 0.000 2.322 241 K HA 0.289 4.609 4.320 0.000 0.000 0.283 241 K C -0.139 176.472 176.600 0.018 0.000 1.042 241 K CA -0.119 56.152 56.287 -0.028 0.000 0.958 241 K CB 0.215 32.674 32.500 -0.069 0.000 0.984 241 K HN 0.203 nan 8.250 nan 0.000 0.473 242 L N 3.077 124.308 121.223 0.014 0.000 2.439 242 L HA 0.247 4.587 4.340 0.000 0.000 0.259 242 L C 0.147 177.021 176.870 0.006 0.000 1.129 242 L CA -0.670 54.199 54.840 0.048 0.000 0.803 242 L CB 0.569 42.631 42.059 0.006 0.000 1.161 242 L HN 0.645 nan 8.230 nan 0.000 0.462 243 H N -0.180 118.889 119.070 -0.001 0.000 2.533 243 H HA 0.284 4.840 4.556 0.000 0.000 0.343 243 H C 0.911 176.251 175.328 0.020 0.000 1.160 243 H CA -0.588 55.483 56.048 0.038 0.000 1.218 243 H CB 1.443 31.274 29.762 0.116 0.000 1.566 243 H HN 0.375 nan 8.280 nan 0.000 0.522 244 I N 1.688 122.341 120.570 0.138 0.000 2.113 244 I HA -0.284 3.886 4.170 0.000 0.000 0.242 244 I C 2.443 178.618 176.117 0.096 0.000 1.064 244 I CA 1.433 62.785 61.300 0.088 0.000 1.320 244 I CB -0.844 37.204 38.000 0.079 0.000 1.028 244 I HN 0.452 nan 8.210 nan 0.000 0.406 245 V N 0.877 120.872 119.914 0.134 0.000 2.594 245 V HA -0.242 3.878 4.120 0.000 0.000 0.253 245 V C 2.413 178.555 176.094 0.079 0.000 1.069 245 V CA 1.791 64.161 62.300 0.118 0.000 1.082 245 V CB -0.319 31.594 31.823 0.151 0.000 0.680 245 V HN 0.440 nan 8.190 nan 0.000 0.469 246 E N 0.155 120.362 120.200 0.011 0.000 2.047 246 E HA -0.142 4.209 4.350 0.000 0.000 0.191 246 E C 2.324 178.935 176.600 0.017 0.000 0.987 246 E CA 1.248 57.602 56.400 -0.077 0.000 0.799 246 E CB -0.366 29.231 29.700 -0.172 0.000 0.752 246 E HN 0.687 nan 8.360 nan 0.000 0.449 247 A N 1.581 124.415 122.820 0.022 0.000 1.902 247 A HA -0.250 4.070 4.320 0.000 0.000 0.217 247 A C 1.938 179.543 177.584 0.034 0.000 1.181 247 A CA 1.545 53.592 52.037 0.018 0.000 0.623 247 A CB -0.456 18.550 19.000 0.011 0.000 0.818 247 A HN 0.165 nan 8.150 nan 0.000 0.443 248 E N -1.814 118.418 120.200 0.053 0.000 2.110 248 E HA -0.218 4.133 4.350 0.000 0.000 0.193 248 E C 1.851 178.482 176.600 0.051 0.000 0.988 248 E CA 1.459 57.886 56.400 0.046 0.000 0.804 248 E CB -0.293 29.442 29.700 0.059 0.000 0.745 248 E HN 0.792 nan 8.360 nan 0.000 0.458 249 Y N 1.259 121.544 120.300 -0.024 0.000 2.145 249 Y HA -0.195 4.355 4.550 0.001 0.000 0.286 249 Y C 1.991 177.868 175.900 -0.039 0.000 1.145 249 Y CA 1.368 59.451 58.100 -0.029 0.000 1.148 249 Y CB -0.105 38.333 38.460 -0.036 0.000 0.981 249 Y HN -0.051 nan 8.280 nan 0.000 0.507 250 L N -1.267 120.020 121.223 0.108 0.000 2.079 250 L HA -0.252 4.089 4.340 0.000 0.000 0.210 250 L C 2.277 179.113 176.870 -0.057 0.000 1.081 250 L CA 1.174 56.027 54.840 0.020 0.000 0.752 250 L CB -0.732 41.337 42.059 0.016 0.000 0.896 250 L HN 0.152 nan 8.230 nan 0.000 0.433 251 V N -0.717 119.167 119.914 -0.051 0.000 2.283 251 V HA -0.182 3.938 4.120 0.000 0.000 0.243 251 V C 2.455 178.494 176.094 -0.091 0.000 1.039 251 V CA 1.514 63.780 62.300 -0.057 0.000 1.016 251 V CB -0.338 31.463 31.823 -0.036 0.000 0.650 251 V HN 0.388 nan 8.190 nan 0.000 0.449 252 E N -0.344 119.784 120.200 -0.120 0.000 2.152 252 E HA -0.066 4.284 4.350 0.000 0.000 0.192 252 E C 1.917 178.384 176.600 -0.221 0.000 0.983 252 E CA 1.040 57.352 56.400 -0.147 0.000 0.818 252 E CB 0.105 29.724 29.700 -0.135 0.000 0.758 252 E HN 0.458 nan 8.360 nan 0.000 0.467 253 I N -1.007 119.349 120.570 -0.356 0.000 4.032 253 I HA 0.119 4.289 4.170 0.000 0.000 0.313 253 I C 1.605 177.570 176.117 -0.253 0.000 1.272 253 I CA 0.346 61.395 61.300 -0.419 0.000 1.307 253 I CB -0.328 37.106 38.000 -0.944 0.000 1.155 253 I HN -0.156 nan 8.210 nan 0.000 0.431 254 A N 0.313 123.021 122.820 -0.187 0.000 2.430 254 A HA 0.523 4.844 4.320 0.000 0.000 0.243 254 A C 1.592 179.141 177.584 -0.058 0.000 1.254 254 A CA 0.447 52.430 52.037 -0.089 0.000 0.914 254 A CB -0.412 18.562 19.000 -0.043 0.000 0.998 254 A HN 0.465 nan 8.150 nan 0.000 0.515 255 G N -0.643 108.117 108.800 -0.066 0.000 2.249 255 G HA2 0.058 4.018 3.960 0.000 0.000 0.273 255 G HA3 0.058 4.018 3.960 0.000 0.000 0.273 255 G C 0.452 175.336 174.900 -0.026 0.000 1.036 255 G CA 0.579 45.655 45.100 -0.040 0.000 0.824 255 G HN 1.541 nan 8.290 nan 0.000 0.504 256 A N -0.220 122.581 122.820 -0.033 0.000 2.287 256 A HA 0.798 5.118 4.320 0.000 0.000 0.273 256 A C -1.693 175.877 177.584 -0.023 0.000 1.091 256 A CA -1.312 50.711 52.037 -0.024 0.000 0.817 256 A CB 0.586 19.569 19.000 -0.028 0.000 1.069 256 A HN 0.179 nan 8.150 nan 0.000 0.492 257 P HA 0.161 nan 4.420 nan 0.000 0.266 257 P C 0.479 177.767 177.300 -0.020 0.000 1.215 257 P CA -0.008 63.081 63.100 -0.019 0.000 0.763 257 P CB 0.396 32.085 31.700 -0.018 0.000 0.806 258 R N 3.287 123.776 120.500 -0.018 0.000 2.417 258 R HA -0.208 4.133 4.340 0.000 0.000 0.220 258 R C 1.599 177.890 176.300 -0.015 0.000 1.128 258 R CA 1.434 57.523 56.100 -0.017 0.000 1.048 258 R CB -0.031 30.260 30.300 -0.015 0.000 0.835 258 R HN 0.592 nan 8.270 nan 0.000 0.483 259 E N 0.124 120.314 120.200 -0.016 0.000 2.170 259 E HA -0.146 4.204 4.350 0.000 0.000 0.191 259 E C 1.776 178.366 176.600 -0.018 0.000 0.981 259 E CA 0.887 57.277 56.400 -0.016 0.000 0.830 259 E CB -0.469 29.221 29.700 -0.017 0.000 0.775 259 E HN 0.605 nan 8.360 nan 0.000 0.470 260 I N -0.748 119.810 120.570 -0.021 0.000 2.850 260 I HA -0.126 4.044 4.170 0.000 0.000 0.266 260 I C 2.083 178.189 176.117 -0.018 0.000 1.257 260 I CA 0.763 62.049 61.300 -0.023 0.000 1.465 260 I CB -0.245 37.737 38.000 -0.029 0.000 1.091 260 I HN 0.010 nan 8.210 nan 0.000 0.467 261 L N 0.824 122.039 121.223 -0.013 0.000 2.127 261 L HA -0.067 4.273 4.340 0.000 0.000 0.211 261 L C 1.541 178.407 176.870 -0.006 0.000 1.089 261 L CA 1.014 55.850 54.840 -0.006 0.000 0.757 261 L CB -0.415 41.642 42.059 -0.004 0.000 0.899 261 L HN 0.245 nan 8.230 nan 0.000 0.434 262 R N 0.979 121.473 120.500 -0.011 0.000 3.247 262 R HA 0.134 4.474 4.340 0.000 0.000 0.212 262 R C -0.530 175.760 176.300 -0.017 0.000 1.604 262 R CA -0.310 55.783 56.100 -0.012 0.000 1.279 262 R CB -0.259 30.034 30.300 -0.012 0.000 1.277 262 R HN 0.021 nan 8.270 nan 0.000 0.669 263 V N 2.707 122.611 119.914 -0.017 0.000 2.509 263 V HA -0.111 4.010 4.120 0.000 0.000 0.297 263 V C 1.286 177.362 176.094 -0.029 0.000 1.014 263 V CA 0.334 62.619 62.300 -0.026 0.000 1.127 263 V CB 0.070 31.875 31.823 -0.031 0.000 0.925 263 V HN 0.645 nan 8.190 nan 0.000 0.480 264 N N 4.172 122.854 118.700 -0.030 0.000 2.950 264 N HA 0.063 4.803 4.740 0.000 0.000 0.313 264 N C 0.348 175.837 175.510 -0.034 0.000 1.213 264 N CA -0.413 52.620 53.050 -0.029 0.000 1.184 264 N CB 0.427 38.897 38.487 -0.028 0.000 1.454 264 N HN 0.726 nan 8.380 nan 0.000 0.532 265 V N 0.000 119.893 119.914 -0.035 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 -0.040 0.000 1.235 265 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556