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 2pci_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 SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLMIVEAEYL 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 V N 2.107 122.020 119.914 -0.001 0.000 3.178 2 V HA 0.882 5.001 4.120 -0.002 0.000 0.302 2 V C -2.280 173.735 176.094 -0.133 0.000 1.262 2 V CA -0.650 61.613 62.300 -0.062 0.000 1.030 2 V CB 2.734 34.501 31.823 -0.093 0.000 1.074 2 V HN 0.790 nan 8.190 nan 0.000 0.438 3 L N 4.798 125.914 121.223 -0.179 0.000 2.349 3 L HA 0.681 5.020 4.340 -0.002 0.000 0.278 3 L C -1.748 174.981 176.870 -0.234 0.000 0.996 3 L CA -0.121 54.613 54.840 -0.178 0.000 0.825 3 L CB 1.575 43.554 42.059 -0.134 0.000 1.243 3 L HN 0.650 nan 8.230 nan 0.000 0.412 4 Y N 5.114 125.435 120.300 0.035 0.000 2.353 4 Y HA 0.438 4.987 4.550 -0.002 0.000 0.340 4 Y C -0.523 175.354 175.900 -0.039 0.000 0.972 4 Y CA -0.210 57.944 58.100 0.090 0.000 1.157 4 Y CB 0.863 39.373 38.460 0.083 0.000 1.157 4 Y HN 0.420 nan 8.280 nan 0.000 0.495 5 F N 5.007 125.116 119.950 0.266 0.000 2.438 5 F HA 0.344 4.869 4.527 -0.002 0.000 0.360 5 F C 0.080 175.936 175.800 0.093 0.000 1.118 5 F CA -0.165 57.941 58.000 0.178 0.000 1.164 5 F CB 0.067 39.132 39.000 0.109 0.000 1.131 5 F HN 0.226 nan 8.300 nan 0.000 0.527 6 I N 3.012 123.669 120.570 0.146 0.000 2.418 6 I HA 0.390 4.559 4.170 -0.002 0.000 0.287 6 I C 0.557 176.673 176.117 -0.002 0.000 1.008 6 I CA -0.774 60.564 61.300 0.063 0.000 1.104 6 I CB 1.659 39.680 38.000 0.035 0.000 1.264 6 I HN 0.617 nan 8.210 nan 0.000 0.438 7 G N 5.537 114.347 108.800 0.017 0.000 2.432 7 G HA2 0.430 4.389 3.960 -0.002 0.000 0.257 7 G HA3 0.430 4.389 3.960 -0.002 0.000 0.257 7 G C 0.493 175.401 174.900 0.013 0.000 1.238 7 G CA -0.389 44.717 45.100 0.010 0.000 0.838 7 G HN 0.686 nan 8.290 nan 0.000 0.547 8 L N 1.622 122.851 121.223 0.009 0.000 2.585 8 L HA 0.316 4.654 4.340 -0.002 0.000 0.226 8 L C 1.523 178.428 176.870 0.057 0.000 1.113 8 L CA 0.684 55.545 54.840 0.035 0.000 0.876 8 L CB -0.584 41.510 42.059 0.058 0.000 1.072 8 L HN 0.970 nan 8.230 nan 0.000 0.468 9 G N -0.188 108.651 108.800 0.065 0.000 2.610 9 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.304 9 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.304 9 G C 0.078 175.036 174.900 0.098 0.000 1.309 9 G CA -0.342 44.806 45.100 0.081 0.000 0.906 9 G HN -0.027 nan 8.290 nan 0.000 0.521 10 L N -1.573 119.720 121.223 0.117 0.000 2.102 10 L HA 0.204 4.542 4.340 -0.002 0.000 0.202 10 L C 2.254 179.247 176.870 0.205 0.000 1.076 10 L CA 1.886 56.812 54.840 0.143 0.000 0.761 10 L CB -0.180 41.956 42.059 0.128 0.000 0.921 10 L HN 0.616 nan 8.230 nan 0.000 0.444 11 Y N -0.169 120.152 120.300 0.035 0.000 2.817 11 Y HA 0.124 4.673 4.550 -0.002 0.000 0.257 11 Y C 0.213 176.123 175.900 0.017 0.000 1.055 11 Y CA -0.266 57.848 58.100 0.023 0.000 1.319 11 Y CB 0.351 38.822 38.460 0.018 0.000 1.481 11 Y HN 0.291 nan 8.280 nan 0.000 0.471 12 D N -1.009 119.362 120.400 -0.048 0.000 2.687 12 D HA 0.135 4.774 4.640 -0.002 0.000 0.264 12 D C 0.790 177.073 176.300 -0.028 0.000 1.091 12 D CA -0.093 53.818 54.000 -0.150 0.000 1.123 12 D CB 0.104 40.816 40.800 -0.147 0.000 1.407 12 D HN 0.119 nan 8.370 nan 0.000 0.591 13 E N 0.436 120.614 120.200 -0.038 0.000 2.267 13 E HA -0.252 4.097 4.350 -0.002 0.000 0.197 13 E C 1.066 177.675 176.600 0.016 0.000 0.998 13 E CA 0.998 57.396 56.400 -0.003 0.000 0.830 13 E CB -0.285 29.406 29.700 -0.014 0.000 0.751 13 E HN 0.504 nan 8.360 nan 0.000 0.491 14 R N 0.507 121.020 120.500 0.023 0.000 2.313 14 R HA 0.038 4.376 4.340 -0.002 0.000 0.199 14 R C 0.558 176.885 176.300 0.044 0.000 0.958 14 R CA 0.559 56.678 56.100 0.032 0.000 1.047 14 R CB 0.174 30.495 30.300 0.035 0.000 0.955 14 R HN 0.132 nan 8.270 nan 0.000 0.481 15 D N 0.756 121.189 120.400 0.055 0.000 2.340 15 D HA 0.011 4.650 4.640 -0.002 0.000 0.220 15 D C 0.690 177.023 176.300 0.054 0.000 1.039 15 D CA 0.248 54.287 54.000 0.065 0.000 0.866 15 D CB 0.277 41.130 40.800 0.089 0.000 0.913 15 D HN 0.241 nan 8.370 nan 0.000 0.523 16 I N 1.643 122.238 120.570 0.042 0.000 2.720 16 I HA -0.008 4.161 4.170 -0.002 0.000 0.287 16 I C 0.707 176.843 176.117 0.032 0.000 1.090 16 I CA -0.256 61.065 61.300 0.035 0.000 1.384 16 I CB 0.890 38.904 38.000 0.023 0.000 1.420 16 I HN -0.076 nan 8.210 nan 0.000 0.575 17 T N 3.179 117.752 114.554 0.032 0.000 2.882 17 T HA 0.170 4.519 4.350 -0.002 0.000 0.287 17 T C 1.204 175.912 174.700 0.013 0.000 1.014 17 T CA -0.819 61.299 62.100 0.030 0.000 1.049 17 T CB 1.534 70.428 68.868 0.042 0.000 1.001 17 T HN 0.431 nan 8.240 nan 0.000 0.525 18 V N 1.589 121.509 119.914 0.010 0.000 2.392 18 V HA -0.161 3.958 4.120 -0.002 0.000 0.249 18 V C 2.835 178.920 176.094 -0.014 0.000 1.059 18 V CA 2.249 64.549 62.300 -0.002 0.000 1.051 18 V CB -0.950 30.873 31.823 0.001 0.000 0.658 18 V HN 1.035 nan 8.190 nan 0.000 0.455 19 K N 0.297 120.691 120.400 -0.009 0.000 2.032 19 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 19 K C 2.180 178.748 176.600 -0.054 0.000 1.048 19 K CA 1.895 58.166 56.287 -0.026 0.000 0.927 19 K CB -0.698 31.801 32.500 -0.002 0.000 0.712 19 K HN 0.476 nan 8.250 nan 0.000 0.441 20 G N 1.579 110.359 108.800 -0.033 0.000 2.421 20 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.216 20 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.216 20 G C 1.418 176.281 174.900 -0.063 0.000 1.171 20 G CA 0.926 45.998 45.100 -0.048 0.000 0.775 20 G HN 0.327 nan 8.290 nan 0.000 0.543 21 L N 0.650 121.849 121.223 -0.040 0.000 1.994 21 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 21 L C 2.585 179.420 176.870 -0.058 0.000 1.071 21 L CA 2.100 56.917 54.840 -0.038 0.000 0.745 21 L CB -0.559 41.487 42.059 -0.022 0.000 0.892 21 L HN 0.118 nan 8.230 nan 0.000 0.431 22 E N -0.092 120.070 120.200 -0.063 0.000 2.110 22 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 22 E C 2.369 178.902 176.600 -0.112 0.000 0.988 22 E CA 1.702 58.058 56.400 -0.073 0.000 0.804 22 E CB -0.328 29.335 29.700 -0.061 0.000 0.745 22 E HN 0.619 nan 8.360 nan 0.000 0.458 23 I N 0.871 121.340 120.570 -0.169 0.000 2.286 23 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 23 I C 2.432 178.407 176.117 -0.237 0.000 1.104 23 I CA 0.907 62.032 61.300 -0.293 0.000 1.397 23 I CB -0.292 37.397 38.000 -0.518 0.000 1.072 23 I HN -0.012 nan 8.210 nan 0.000 0.417 24 A N 0.844 123.568 122.820 -0.160 0.000 1.940 24 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 24 A C 2.253 179.800 177.584 -0.062 0.000 1.176 24 A CA 1.644 53.630 52.037 -0.085 0.000 0.631 24 A CB -0.474 18.497 19.000 -0.049 0.000 0.814 24 A HN 0.334 nan 8.150 nan 0.000 0.446 25 K N -0.601 119.760 120.400 -0.066 0.000 2.280 25 K HA -0.058 4.261 4.320 -0.002 0.000 0.202 25 K C 1.181 177.749 176.600 -0.053 0.000 1.047 25 K CA 0.980 57.235 56.287 -0.053 0.000 0.942 25 K CB 0.014 32.485 32.500 -0.048 0.000 0.739 25 K HN 0.189 nan 8.250 nan 0.000 0.457 26 K N 0.148 120.510 120.400 -0.062 0.000 2.374 26 K HA 0.098 4.417 4.320 -0.002 0.000 0.196 26 K C 0.204 176.794 176.600 -0.018 0.000 1.023 26 K CA 0.067 56.327 56.287 -0.045 0.000 1.103 26 K CB 0.112 32.581 32.500 -0.053 0.000 0.848 26 K HN 0.077 nan 8.250 nan 0.000 0.528 27 C N 1.799 121.093 119.300 -0.010 0.000 2.466 27 C HA 0.174 4.633 4.460 -0.002 0.000 0.379 27 C C 1.789 176.769 174.990 -0.016 0.000 1.251 27 C CA -0.761 58.283 59.018 0.043 0.000 2.263 27 C CB 0.701 28.498 27.740 0.094 0.000 2.511 27 C HN 0.462 nan 8.230 nan 0.000 0.573 28 D N -0.081 120.314 120.400 -0.008 0.000 2.162 28 D HA 0.000 4.639 4.640 -0.002 0.000 0.203 28 D C -0.273 175.736 176.300 -0.486 0.000 0.967 28 D CA 1.682 55.560 54.000 -0.203 0.000 0.840 28 D CB 0.154 40.891 40.800 -0.105 0.000 0.972 28 D HN 0.641 nan 8.370 nan 0.000 0.482 29 Y N -0.700 119.607 120.300 0.012 0.000 2.492 29 Y HA 0.422 4.971 4.550 -0.002 0.000 0.346 29 Y C -0.425 175.455 175.900 -0.034 0.000 0.997 29 Y CA -0.978 57.088 58.100 -0.056 0.000 1.025 29 Y CB 2.480 40.932 38.460 -0.012 0.000 1.263 29 Y HN -0.423 nan 8.280 nan 0.000 0.454 30 V N 4.273 124.171 119.914 -0.026 0.000 2.482 30 V HA 0.427 4.546 4.120 -0.002 0.000 0.295 30 V C -0.924 175.118 176.094 -0.087 0.000 1.026 30 V CA -0.948 61.365 62.300 0.022 0.000 0.856 30 V CB 0.734 32.561 31.823 0.006 0.000 1.001 30 V HN 0.531 nan 8.190 nan 0.000 0.424 31 F N 2.452 122.488 119.950 0.142 0.000 2.509 31 F HA 0.937 5.463 4.527 -0.002 0.000 0.334 31 F C 0.555 176.448 175.800 0.155 0.000 1.060 31 F CA -0.376 57.733 58.000 0.183 0.000 0.997 31 F CB 1.966 41.102 39.000 0.226 0.000 1.271 31 F HN 0.609 nan 8.300 nan 0.000 0.488 32 A N 0.981 123.991 122.820 0.317 0.000 2.601 32 A HA 0.728 5.046 4.320 -0.002 0.000 0.291 32 A C -1.794 175.711 177.584 -0.131 0.000 1.075 32 A CA -0.856 51.098 52.037 -0.138 0.000 0.671 32 A CB 1.742 20.592 19.000 -0.250 0.000 1.277 32 A HN 0.731 nan 8.150 nan 0.000 0.417 33 E N -0.728 119.132 120.200 -0.566 0.000 2.314 33 E HA 0.734 5.082 4.350 -0.002 0.000 0.272 33 E C -1.632 174.541 176.600 -0.712 0.000 0.884 33 E CA -0.513 55.687 56.400 -0.333 0.000 0.753 33 E CB 1.307 30.873 29.700 -0.223 0.000 1.213 33 E HN 0.341 nan 8.360 nan 0.000 0.432 34 F N 2.337 122.298 119.950 0.018 0.000 2.749 34 F HA 0.254 4.780 4.527 -0.002 0.000 0.380 34 F C -0.374 175.500 175.800 0.125 0.000 1.365 34 F CA -0.640 57.375 58.000 0.026 0.000 1.186 34 F CB 0.293 39.333 39.000 0.066 0.000 1.080 34 F HN 0.620 nan 8.300 nan 0.000 0.513 35 Y N -3.030 117.398 120.300 0.213 0.000 2.444 35 Y HA 0.190 4.739 4.550 -0.002 0.000 0.252 35 Y C 1.829 177.819 175.900 0.151 0.000 1.091 35 Y CA 0.442 58.654 58.100 0.186 0.000 1.276 35 Y CB -1.014 37.537 38.460 0.152 0.000 1.170 35 Y HN 0.036 nan 8.280 nan 0.000 0.517 36 T N -2.483 112.007 114.554 -0.106 0.000 3.055 36 T HA 0.257 4.605 4.350 -0.002 0.000 0.265 36 T C 0.713 175.450 174.700 0.062 0.000 1.111 36 T CA 0.693 62.779 62.100 -0.024 0.000 1.118 36 T CB -0.104 68.657 68.868 -0.178 0.000 0.909 36 T HN 0.270 nan 8.240 nan 0.000 0.501 37 S N -0.633 115.132 115.700 0.110 0.000 2.636 37 S HA 0.590 5.059 4.470 -0.002 0.000 0.266 37 S C -2.511 172.204 174.600 0.192 0.000 1.147 37 S CA -0.981 57.311 58.200 0.153 0.000 0.815 37 S CB 1.209 64.478 63.200 0.113 0.000 1.119 37 S HN 0.396 nan 8.310 nan 0.000 0.470 38 L N 2.354 123.665 121.223 0.147 0.000 2.333 38 L HA 0.701 5.039 4.340 -0.002 0.000 0.280 38 L C -0.984 175.902 176.870 0.027 0.000 1.004 38 L CA -0.168 54.704 54.840 0.054 0.000 0.820 38 L CB 1.264 43.227 42.059 -0.160 0.000 1.247 38 L HN 0.796 nan 8.230 nan 0.000 0.416 39 M N 5.512 125.112 119.600 0.001 0.000 2.289 39 M HA 0.327 4.806 4.480 -0.002 0.000 0.354 39 M C 1.101 177.293 176.300 -0.180 0.000 1.210 39 M CA -0.338 54.934 55.300 -0.047 0.000 1.174 39 M CB 1.395 33.982 32.600 -0.022 0.000 1.297 39 M HN 0.879 nan 8.290 nan 0.000 0.423 40 A N 1.944 124.670 122.820 -0.156 0.000 2.172 40 A HA 0.072 4.391 4.320 -0.002 0.000 0.216 40 A C 1.694 179.026 177.584 -0.420 0.000 1.154 40 A CA 1.513 53.444 52.037 -0.176 0.000 0.701 40 A CB -0.389 18.655 19.000 0.073 0.000 0.789 40 A HN 0.898 nan 8.150 nan 0.000 0.465 41 G N -2.178 105.987 108.800 -1.058 0.000 3.393 41 G HA2 0.414 4.372 3.960 -0.002 0.000 0.255 41 G HA3 0.414 4.372 3.960 -0.002 0.000 0.255 41 G C 0.233 174.807 174.900 -0.543 0.000 1.097 41 G CA 0.834 45.222 45.100 -1.187 0.000 0.780 41 G HN 0.420 nan 8.290 nan 0.000 0.540 42 T N -0.670 113.659 114.554 -0.376 0.000 2.681 42 T HA 0.652 5.001 4.350 -0.002 0.000 0.296 42 T C -0.879 173.696 174.700 -0.208 0.000 1.157 42 T CA 0.304 62.263 62.100 -0.234 0.000 1.025 42 T CB 1.605 70.359 68.868 -0.190 0.000 1.441 42 T HN 0.312 nan 8.240 nan 0.000 0.504 43 T N 0.001 114.450 114.554 -0.176 0.000 2.883 43 T HA 0.528 4.877 4.350 -0.002 0.000 0.296 43 T C 0.889 175.470 174.700 -0.198 0.000 1.117 43 T CA -0.650 61.337 62.100 -0.188 0.000 1.006 43 T CB 1.250 70.042 68.868 -0.127 0.000 1.191 43 T HN 0.418 nan 8.240 nan 0.000 0.508 44 L N 1.943 123.025 121.223 -0.236 0.000 2.079 44 L HA 0.196 4.535 4.340 -0.002 0.000 0.210 44 L C 2.460 179.283 176.870 -0.078 0.000 1.081 44 L CA 2.708 57.438 54.840 -0.184 0.000 0.752 44 L CB -1.192 40.773 42.059 -0.157 0.000 0.896 44 L HN 0.995 nan 8.230 nan 0.000 0.433 45 G N -0.942 107.815 108.800 -0.073 0.000 2.418 45 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 45 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 45 G C 1.754 176.630 174.900 -0.040 0.000 1.158 45 G CA 0.744 45.817 45.100 -0.045 0.000 0.771 45 G HN 0.400 nan 8.290 nan 0.000 0.545 46 R N -0.220 120.248 120.500 -0.053 0.000 2.092 46 R HA 0.109 4.448 4.340 -0.002 0.000 0.231 46 R C 2.556 178.838 176.300 -0.030 0.000 1.119 46 R CA 0.896 56.971 56.100 -0.043 0.000 0.970 46 R CB -0.316 29.950 30.300 -0.057 0.000 0.864 46 R HN 0.391 nan 8.270 nan 0.000 0.440 47 I N 0.769 121.322 120.570 -0.028 0.000 2.202 47 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 47 I C 2.415 178.537 176.117 0.009 0.000 1.091 47 I CA 1.350 62.653 61.300 0.005 0.000 1.368 47 I CB -0.316 37.712 38.000 0.048 0.000 1.058 47 I HN 0.202 nan 8.210 nan 0.000 0.410 48 Q N 0.728 120.530 119.800 0.005 0.000 2.096 48 Q HA -0.270 4.069 4.340 -0.002 0.000 0.204 48 Q C 2.281 178.275 176.000 -0.010 0.000 0.982 48 Q CA 1.630 57.433 55.803 0.001 0.000 0.850 48 Q CB -0.140 28.596 28.738 -0.003 0.000 0.901 48 Q HN 0.390 nan 8.270 nan 0.000 0.422 49 K N 0.537 120.929 120.400 -0.014 0.000 2.057 49 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 49 K C 2.075 178.666 176.600 -0.014 0.000 1.049 49 K CA 0.918 57.196 56.287 -0.016 0.000 0.931 49 K CB -0.102 32.388 32.500 -0.018 0.000 0.714 49 K HN 0.101 nan 8.250 nan 0.000 0.440 50 L N 1.483 122.699 121.223 -0.012 0.000 2.017 50 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 50 L C 1.961 178.824 176.870 -0.012 0.000 1.073 50 L CA 1.629 56.463 54.840 -0.010 0.000 0.745 50 L CB -0.190 41.866 42.059 -0.006 0.000 0.894 50 L HN 0.225 nan 8.230 nan 0.000 0.432 51 I N -0.599 119.965 120.570 -0.010 0.000 2.761 51 I HA 0.036 4.204 4.170 -0.002 0.000 0.261 51 I C 1.560 177.663 176.117 -0.023 0.000 1.198 51 I CA 0.765 62.055 61.300 -0.016 0.000 1.482 51 I CB -0.617 37.377 38.000 -0.009 0.000 1.100 51 I HN 0.517 nan 8.210 nan 0.000 0.445 52 G N 2.038 110.825 108.800 -0.022 0.000 2.176 52 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.252 52 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.252 52 G C 0.057 174.935 174.900 -0.036 0.000 1.024 52 G CA 0.036 45.120 45.100 -0.028 0.000 0.755 52 G HN 0.336 nan 8.290 nan 0.000 0.507 53 K N -0.264 120.116 120.400 -0.034 0.000 2.477 53 K HA 0.407 4.726 4.320 -0.002 0.000 0.255 53 K C -0.414 176.163 176.600 -0.039 0.000 0.952 53 K CA -0.908 55.351 56.287 -0.047 0.000 0.826 53 K CB 2.300 34.769 32.500 -0.051 0.000 1.331 53 K HN 0.300 nan 8.250 nan 0.000 0.437 54 E N 2.736 122.904 120.200 -0.053 0.000 2.316 54 E HA 0.199 4.548 4.350 -0.002 0.000 0.275 54 E C -0.833 175.738 176.600 -0.049 0.000 1.029 54 E CA -0.295 56.080 56.400 -0.042 0.000 0.871 54 E CB 0.618 30.289 29.700 -0.048 0.000 1.022 54 E HN 0.373 nan 8.360 nan 0.000 0.418 55 I N 4.842 125.402 120.570 -0.017 0.000 2.377 55 I HA 0.284 4.453 4.170 -0.002 0.000 0.293 55 I C 0.182 176.296 176.117 -0.004 0.000 0.987 55 I CA -0.697 60.600 61.300 -0.004 0.000 1.185 55 I CB 1.414 39.459 38.000 0.076 0.000 1.341 55 I HN 0.386 nan 8.210 nan 0.000 0.455 56 R N 5.550 126.000 120.500 -0.084 0.000 2.230 56 R HA 0.410 4.748 4.340 -0.002 0.000 0.337 56 R C -0.888 175.505 176.300 0.154 0.000 1.063 56 R CA -0.601 55.472 56.100 -0.044 0.000 0.935 56 R CB 0.979 31.089 30.300 -0.317 0.000 1.121 56 R HN 0.354 nan 8.270 nan 0.000 0.486 57 V N 5.783 125.815 119.914 0.197 0.000 2.555 57 V HA 0.197 4.316 4.120 -0.002 0.000 0.286 57 V C 0.474 176.741 176.094 0.288 0.000 1.044 57 V CA -0.178 62.285 62.300 0.273 0.000 1.026 57 V CB 0.883 32.889 31.823 0.305 0.000 0.981 57 V HN 0.568 nan 8.190 nan 0.000 0.480 58 L N 4.353 125.779 121.223 0.339 0.000 2.334 58 L HA 0.595 4.934 4.340 -0.002 0.000 0.273 58 L C 0.543 177.628 176.870 0.359 0.000 1.013 58 L CA -0.383 54.657 54.840 0.332 0.000 0.816 58 L CB 2.169 44.451 42.059 0.371 0.000 1.278 58 L HN 0.779 nan 8.230 nan 0.000 0.431 59 S N 1.158 117.008 115.700 0.250 0.000 2.681 59 S HA 0.295 4.764 4.470 -0.002 0.000 0.270 59 S C 0.953 175.575 174.600 0.037 0.000 1.209 59 S CA -0.585 57.714 58.200 0.165 0.000 0.988 59 S CB 1.496 64.735 63.200 0.065 0.000 1.006 59 S HN 0.741 nan 8.310 nan 0.000 0.558 60 R N 0.430 120.658 120.500 -0.453 0.000 2.091 60 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 60 R C 2.228 178.399 176.300 -0.215 0.000 1.136 60 R CA 1.955 57.562 56.100 -0.822 0.000 0.959 60 R CB -0.524 29.197 30.300 -0.965 0.000 0.856 60 R HN 0.925 nan 8.270 nan 0.000 0.437 61 E N -0.013 120.109 120.200 -0.131 0.000 2.077 61 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 61 E C 1.310 177.916 176.600 0.011 0.000 0.989 61 E CA 1.532 57.903 56.400 -0.047 0.000 0.800 61 E CB 0.038 29.714 29.700 -0.039 0.000 0.746 61 E HN 0.354 nan 8.360 nan 0.000 0.452 62 D N -0.084 120.342 120.400 0.044 0.000 2.133 62 D HA -0.162 4.476 4.640 -0.002 0.000 0.195 62 D C 1.990 178.354 176.300 0.107 0.000 0.997 62 D CA 1.154 55.198 54.000 0.073 0.000 0.840 62 D CB -0.163 40.706 40.800 0.114 0.000 0.947 62 D HN 0.118 nan 8.370 nan 0.000 0.452 63 V N 1.177 121.199 119.914 0.180 0.000 2.239 63 V HA -0.173 3.946 4.120 -0.002 0.000 0.242 63 V C 2.341 178.527 176.094 0.152 0.000 1.038 63 V CA 1.532 63.978 62.300 0.242 0.000 1.002 63 V CB -0.544 31.508 31.823 0.380 0.000 0.641 63 V HN 0.148 nan 8.190 nan 0.000 0.449 64 E N -0.074 120.192 120.200 0.111 0.000 2.085 64 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 64 E C 2.191 178.813 176.600 0.036 0.000 0.994 64 E CA 1.403 57.837 56.400 0.057 0.000 0.801 64 E CB -0.091 29.624 29.700 0.026 0.000 0.743 64 E HN 0.447 nan 8.360 nan 0.000 0.453 65 L N -0.020 121.220 121.223 0.030 0.000 2.168 65 L HA -0.005 4.334 4.340 -0.002 0.000 0.203 65 L C 0.586 177.469 176.870 0.021 0.000 1.078 65 L CA 0.987 55.836 54.840 0.015 0.000 0.780 65 L CB 0.225 42.284 42.059 0.001 0.000 0.939 65 L HN 0.034 nan 8.230 nan 0.000 0.451 66 N N -1.647 117.072 118.700 0.031 0.000 2.351 66 N HA 0.028 4.767 4.740 -0.002 0.000 0.254 66 N C 0.665 176.166 175.510 -0.016 0.000 1.241 66 N CA -0.216 52.835 53.050 0.003 0.000 0.883 66 N CB 0.447 38.921 38.487 -0.021 0.000 1.202 66 N HN 0.038 nan 8.380 nan 0.000 0.512 67 F N 2.813 122.680 119.950 -0.137 0.000 2.126 67 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 67 F C 2.473 178.132 175.800 -0.234 0.000 1.096 67 F CA 1.567 59.427 58.000 -0.233 0.000 1.255 67 F CB 0.262 39.124 39.000 -0.230 0.000 0.997 67 F HN 0.196 nan 8.300 nan 0.000 0.479 68 E N -0.427 119.754 120.200 -0.030 0.000 2.478 68 E HA -0.164 4.185 4.350 -0.002 0.000 0.198 68 E C 0.897 177.400 176.600 -0.161 0.000 1.046 68 E CA 1.296 57.634 56.400 -0.103 0.000 0.870 68 E CB -0.955 28.736 29.700 -0.015 0.000 0.818 68 E HN 0.598 nan 8.360 nan 0.000 0.527 69 N N -0.152 118.450 118.700 -0.165 0.000 2.294 69 N HA 0.250 4.989 4.740 -0.002 0.000 0.186 69 N C 1.551 176.945 175.510 -0.194 0.000 1.107 69 N CA 0.029 52.993 53.050 -0.144 0.000 0.884 69 N CB 0.555 38.989 38.487 -0.089 0.000 1.030 69 N HN 0.084 nan 8.380 nan 0.000 0.482 70 I N -0.731 119.660 120.570 -0.299 0.000 3.136 70 I HA 0.038 4.207 4.170 -0.002 0.000 0.262 70 I C 1.506 177.259 176.117 -0.606 0.000 1.132 70 I CA 0.391 61.484 61.300 -0.346 0.000 1.450 70 I CB 0.229 38.049 38.000 -0.300 0.000 1.315 70 I HN -0.100 nan 8.210 nan 0.000 0.460 71 V N 1.092 120.417 119.914 -0.982 0.000 2.436 71 V HA -0.056 4.063 4.120 -0.002 0.000 0.240 71 V C 2.293 177.921 176.094 -0.777 0.000 1.040 71 V CA 0.987 62.523 62.300 -1.274 0.000 1.052 71 V CB -0.336 30.307 31.823 -1.967 0.000 0.707 71 V HN 0.270 nan 8.190 nan 0.000 0.469 72 L N 0.196 121.013 121.223 -0.678 0.000 2.079 72 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 72 L C -0.065 176.657 176.870 -0.247 0.000 1.081 72 L CA 1.770 56.391 54.840 -0.365 0.000 0.752 72 L CB -1.927 39.992 42.059 -0.233 0.000 0.896 72 L HN 0.361 nan 8.230 nan 0.000 0.433 73 P HA -0.180 nan 4.420 nan 0.000 0.216 73 P C 1.924 179.128 177.300 -0.161 0.000 1.150 73 P CA 1.361 64.359 63.100 -0.169 0.000 0.837 73 P CB 0.088 31.692 31.700 -0.161 0.000 0.786 74 L N -1.370 119.725 121.223 -0.213 0.000 2.156 74 L HA -0.058 4.280 4.340 -0.002 0.000 0.208 74 L C 2.296 179.103 176.870 -0.105 0.000 1.095 74 L CA 1.188 55.902 54.840 -0.209 0.000 0.770 74 L CB -0.966 40.892 42.059 -0.334 0.000 0.914 74 L HN -0.054 nan 8.230 nan 0.000 0.439 75 A N -0.260 122.490 122.820 -0.116 0.000 2.168 75 A HA -0.137 4.182 4.320 -0.002 0.000 0.215 75 A C 2.186 179.747 177.584 -0.038 0.000 1.152 75 A CA 1.017 53.018 52.037 -0.059 0.000 0.716 75 A CB -0.241 18.696 19.000 -0.106 0.000 0.794 75 A HN 0.294 nan 8.150 nan 0.000 0.465 76 K N -0.576 119.793 120.400 -0.052 0.000 2.296 76 K HA -0.008 4.311 4.320 -0.002 0.000 0.200 76 K C 0.828 177.423 176.600 -0.008 0.000 1.048 76 K CA 1.035 57.302 56.287 -0.032 0.000 0.966 76 K CB 0.172 32.645 32.500 -0.044 0.000 0.754 76 K HN 0.368 nan 8.250 nan 0.000 0.466 77 E N -0.236 119.964 120.200 0.001 0.000 2.601 77 E HA 0.156 4.505 4.350 -0.002 0.000 0.219 77 E C -0.304 176.336 176.600 0.066 0.000 0.964 77 E CA 0.087 56.504 56.400 0.027 0.000 1.050 77 E CB 0.723 30.436 29.700 0.021 0.000 1.068 77 E HN 0.239 nan 8.360 nan 0.000 0.496 78 N N 0.684 119.436 118.700 0.086 0.000 2.647 78 N HA 0.197 4.935 4.740 -0.002 0.000 0.266 78 N C -1.257 174.335 175.510 0.136 0.000 1.373 78 N CA -0.585 52.554 53.050 0.149 0.000 0.807 78 N CB 1.528 40.201 38.487 0.310 0.000 1.513 78 N HN -0.194 nan 8.380 nan 0.000 0.505 79 D N 1.067 121.561 120.400 0.156 0.000 2.313 79 D HA 0.366 5.004 4.640 -0.002 0.000 0.239 79 D C -0.500 175.934 176.300 0.222 0.000 1.142 79 D CA 0.026 54.127 54.000 0.169 0.000 0.847 79 D CB 1.299 42.213 40.800 0.189 0.000 1.082 79 D HN 0.075 nan 8.370 nan 0.000 0.480 80 V N 1.295 121.332 119.914 0.204 0.000 2.715 80 V HA 0.818 4.937 4.120 -0.002 0.000 0.310 80 V C 0.122 176.371 176.094 0.259 0.000 1.054 80 V CA -0.952 61.498 62.300 0.248 0.000 0.928 80 V CB 1.856 33.793 31.823 0.190 0.000 1.007 80 V HN 0.619 nan 8.190 nan 0.000 0.437 81 A N 3.300 126.291 122.820 0.284 0.000 2.350 81 A HA 0.878 5.197 4.320 -0.002 0.000 0.324 81 A C -1.412 176.349 177.584 0.294 0.000 1.118 81 A CA -0.400 51.792 52.037 0.257 0.000 0.783 81 A CB 1.285 20.396 19.000 0.185 0.000 1.236 81 A HN 0.770 nan 8.150 nan 0.000 0.457 82 F N 3.343 123.284 119.950 -0.016 0.000 2.500 82 F HA 0.599 5.125 4.527 -0.002 0.000 0.349 82 F C -1.034 174.736 175.800 -0.050 0.000 1.127 82 F CA -1.315 56.660 58.000 -0.042 0.000 0.998 82 F CB 0.857 39.731 39.000 -0.209 0.000 1.237 82 F HN 0.470 nan 8.300 nan 0.000 0.439 83 L N 4.998 126.004 121.223 -0.360 0.000 2.343 83 L HA 0.773 5.112 4.340 -0.002 0.000 0.275 83 L C 0.184 176.619 176.870 -0.726 0.000 1.056 83 L CA -0.687 53.913 54.840 -0.401 0.000 0.804 83 L CB 1.716 43.650 42.059 -0.207 0.000 1.203 83 L HN 0.701 nan 8.230 nan 0.000 0.440 84 T N -0.500 113.753 114.554 -0.502 0.000 2.894 84 T HA 0.554 4.903 4.350 -0.002 0.000 0.309 84 T C -2.945 171.619 174.700 -0.227 0.000 1.208 84 T CA -1.996 59.814 62.100 -0.484 0.000 1.016 84 T CB 2.291 70.942 68.868 -0.363 0.000 1.192 84 T HN 0.186 nan 8.240 nan 0.000 0.491 85 P HA 0.432 nan 4.420 nan 0.000 0.272 85 P C 1.235 178.547 177.300 0.021 0.000 1.230 85 P CA 1.347 64.454 63.100 0.011 0.000 0.788 85 P CB 0.071 31.815 31.700 0.074 0.000 0.949 86 G N 1.643 110.480 108.800 0.062 0.000 2.614 86 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.303 86 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.303 86 G C -0.405 174.537 174.900 0.070 0.000 1.270 86 G CA 0.241 45.388 45.100 0.077 0.000 0.988 86 G HN 0.681 nan 8.290 nan 0.000 0.551 87 D N 1.712 122.163 120.400 0.084 0.000 2.198 87 D HA 0.382 5.021 4.640 -0.002 0.000 0.245 87 D C -0.568 175.775 176.300 0.072 0.000 1.079 87 D CA -1.343 52.718 54.000 0.101 0.000 0.854 87 D CB 1.832 42.717 40.800 0.142 0.000 1.148 87 D HN 0.095 nan 8.370 nan 0.000 0.456 88 P HA -0.090 nan 4.420 nan 0.000 0.219 88 P C 1.152 178.520 177.300 0.114 0.000 1.146 88 P CA 0.839 64.004 63.100 0.109 0.000 0.808 88 P CB 0.417 32.195 31.700 0.131 0.000 0.779 89 L N -1.227 120.020 121.223 0.040 0.000 2.769 89 L HA 0.218 4.557 4.340 -0.002 0.000 0.240 89 L C 0.430 177.257 176.870 -0.071 0.000 1.163 89 L CA -0.265 54.560 54.840 -0.026 0.000 0.962 89 L CB 0.587 42.622 42.059 -0.041 0.000 1.258 89 L HN -0.293 nan 8.230 nan 0.000 0.513 90 V N 1.402 121.279 119.914 -0.062 0.000 2.350 90 V HA 0.494 4.612 4.120 -0.002 0.000 0.276 90 V C 0.963 176.933 176.094 -0.207 0.000 1.028 90 V CA -0.141 62.087 62.300 -0.120 0.000 0.860 90 V CB 1.014 32.819 31.823 -0.029 0.000 0.990 90 V HN 0.412 nan 8.190 nan 0.000 0.453 91 A N 3.792 126.414 122.820 -0.330 0.000 2.869 91 A HA -0.131 4.187 4.320 -0.002 0.000 0.280 91 A C 0.616 177.991 177.584 -0.349 0.000 1.458 91 A CA 1.233 52.975 52.037 -0.493 0.000 0.776 91 A CB -2.027 16.401 19.000 -0.953 0.000 1.028 91 A HN 1.481 nan 8.150 nan 0.000 0.547 92 T N -4.682 109.695 114.554 -0.294 0.000 2.778 92 T HA 0.759 5.108 4.350 -0.002 0.000 0.293 92 T C 0.346 174.865 174.700 -0.303 0.000 1.144 92 T CA 0.483 62.367 62.100 -0.360 0.000 1.010 92 T CB 1.591 70.122 68.868 -0.561 0.000 1.325 92 T HN 1.476 nan 8.240 nan 0.000 0.515 93 T N -1.823 112.529 114.554 -0.337 0.000 3.266 93 T HA 0.247 4.595 4.350 -0.002 0.000 0.278 93 T C 0.596 175.224 174.700 -0.120 0.000 1.010 93 T CA -0.388 61.604 62.100 -0.181 0.000 0.909 93 T CB -0.515 68.288 68.868 -0.107 0.000 1.122 93 T HN 0.668 nan 8.240 nan 0.000 0.536 94 H N 1.176 120.196 119.070 -0.083 0.000 2.524 94 H HA 0.341 4.896 4.556 -0.002 0.000 0.282 94 H C 2.414 177.593 175.328 -0.248 0.000 1.016 94 H CA 0.694 56.675 56.048 -0.112 0.000 1.270 94 H CB -0.413 29.349 29.762 0.001 0.000 1.394 94 H HN 0.616 nan 8.280 nan 0.000 0.568 95 A N 1.121 123.867 122.820 -0.123 0.000 1.940 95 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 95 A C 2.332 179.807 177.584 -0.182 0.000 1.176 95 A CA 1.590 53.507 52.037 -0.200 0.000 0.631 95 A CB -0.261 18.652 19.000 -0.145 0.000 0.814 95 A HN 0.349 nan 8.150 nan 0.000 0.446 96 E N 0.343 120.467 120.200 -0.126 0.000 2.204 96 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 96 E C 1.767 178.299 176.600 -0.113 0.000 0.990 96 E CA 0.874 57.213 56.400 -0.101 0.000 0.821 96 E CB -0.223 29.433 29.700 -0.073 0.000 0.750 96 E HN 0.697 nan 8.360 nan 0.000 0.477 97 L N 0.002 121.127 121.223 -0.164 0.000 2.275 97 L HA -0.076 4.263 4.340 -0.002 0.000 0.215 97 L C 2.667 179.506 176.870 -0.051 0.000 1.119 97 L CA 0.694 55.416 54.840 -0.197 0.000 0.790 97 L CB -0.291 41.487 42.059 -0.468 0.000 0.919 97 L HN -0.013 nan 8.230 nan 0.000 0.443 98 R N 0.105 120.512 120.500 -0.156 0.000 2.148 98 R HA -0.040 4.298 4.340 -0.002 0.000 0.223 98 R C 2.182 178.455 176.300 -0.045 0.000 1.088 98 R CA 1.020 57.057 56.100 -0.105 0.000 0.985 98 R CB -0.181 29.970 30.300 -0.247 0.000 0.880 98 R HN 0.387 nan 8.270 nan 0.000 0.451 99 I N 0.349 120.885 120.570 -0.057 0.000 2.286 99 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 99 I C 2.299 178.410 176.117 -0.010 0.000 1.104 99 I CA 1.130 62.407 61.300 -0.038 0.000 1.397 99 I CB -0.205 37.769 38.000 -0.043 0.000 1.072 99 I HN 0.093 nan 8.210 nan 0.000 0.417 100 R N 1.035 121.539 120.500 0.007 0.000 2.081 100 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 100 R C 2.479 178.810 176.300 0.053 0.000 1.131 100 R CA 1.494 57.616 56.100 0.036 0.000 0.960 100 R CB -0.529 29.817 30.300 0.076 0.000 0.856 100 R HN 0.351 nan 8.270 nan 0.000 0.436 101 A N 1.805 124.677 122.820 0.087 0.000 1.858 101 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 101 A C 2.122 179.719 177.584 0.022 0.000 1.190 101 A CA 1.514 53.599 52.037 0.080 0.000 0.617 101 A CB -0.462 18.625 19.000 0.146 0.000 0.827 101 A HN 0.214 nan 8.150 nan 0.000 0.443 102 K N -0.327 120.076 120.400 0.005 0.000 2.009 102 K HA -0.187 4.132 4.320 -0.002 0.000 0.210 102 K C 2.182 178.773 176.600 -0.015 0.000 1.049 102 K CA 1.730 58.006 56.287 -0.018 0.000 0.929 102 K CB -0.231 32.251 32.500 -0.030 0.000 0.714 102 K HN 0.441 nan 8.250 nan 0.000 0.440 103 R N -0.417 120.076 120.500 -0.010 0.000 2.241 103 R HA -0.064 4.274 4.340 -0.002 0.000 0.224 103 R C 1.799 178.091 176.300 -0.012 0.000 1.101 103 R CA 0.877 56.970 56.100 -0.012 0.000 0.995 103 R CB -0.067 30.227 30.300 -0.010 0.000 0.870 103 R HN 0.206 nan 8.270 nan 0.000 0.463 104 A N 0.072 122.886 122.820 -0.011 0.000 2.275 104 A HA 0.275 4.594 4.320 -0.002 0.000 0.212 104 A C 1.264 178.835 177.584 -0.021 0.000 1.201 104 A CA 0.483 52.508 52.037 -0.019 0.000 0.843 104 A CB 0.102 19.088 19.000 -0.024 0.000 0.873 104 A HN 0.365 nan 8.150 nan 0.000 0.492 105 G N -1.096 107.693 108.800 -0.018 0.000 2.176 105 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.252 105 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.252 105 G C -0.006 174.883 174.900 -0.019 0.000 1.024 105 G CA 0.293 45.383 45.100 -0.018 0.000 0.755 105 G HN 0.845 nan 8.290 nan 0.000 0.507 106 V N 0.453 120.355 119.914 -0.020 0.000 2.384 106 V HA 0.388 4.507 4.120 -0.002 0.000 0.287 106 V C 0.594 176.670 176.094 -0.030 0.000 1.020 106 V CA -0.835 61.452 62.300 -0.022 0.000 0.850 106 V CB 1.639 33.446 31.823 -0.027 0.000 0.987 106 V HN 0.422 nan 8.190 nan 0.000 0.436 107 E N 2.649 122.827 120.200 -0.037 0.000 2.373 107 E HA 0.411 4.760 4.350 -0.002 0.000 0.267 107 E C 0.025 176.549 176.600 -0.127 0.000 1.032 107 E CA -0.008 56.334 56.400 -0.097 0.000 0.889 107 E CB 0.993 30.668 29.700 -0.042 0.000 0.984 107 E HN 0.843 nan 8.360 nan 0.000 0.425 108 S N 2.253 117.802 115.700 -0.252 0.000 2.570 108 S HA 0.622 5.091 4.470 -0.002 0.000 0.286 108 S C -1.311 173.060 174.600 -0.382 0.000 1.099 108 S CA -0.827 57.303 58.200 -0.118 0.000 0.913 108 S CB 0.860 64.179 63.200 0.198 0.000 1.085 108 S HN 0.395 nan 8.310 nan 0.000 0.480 109 Y N -0.272 120.070 120.300 0.071 0.000 2.553 109 Y HA 0.639 5.188 4.550 -0.002 0.000 0.347 109 Y C -0.595 175.456 175.900 0.251 0.000 1.019 109 Y CA -1.097 57.081 58.100 0.130 0.000 1.032 109 Y CB 2.170 40.718 38.460 0.146 0.000 1.284 109 Y HN 0.621 nan 8.280 nan 0.000 0.466 110 V N 4.556 124.635 119.914 0.275 0.000 2.417 110 V HA 0.423 4.542 4.120 -0.002 0.000 0.291 110 V C -0.642 175.437 176.094 -0.025 0.000 1.024 110 V CA -0.711 61.654 62.300 0.109 0.000 0.861 110 V CB 1.500 33.250 31.823 -0.121 0.000 0.985 110 V HN 0.471 nan 8.190 nan 0.000 0.436 111 I N 4.717 125.281 120.570 -0.009 0.000 2.354 111 I HA 0.406 4.575 4.170 -0.002 0.000 0.286 111 I C 0.447 176.500 176.117 -0.107 0.000 1.007 111 I CA -0.469 60.810 61.300 -0.035 0.000 1.167 111 I CB 0.812 38.835 38.000 0.038 0.000 1.320 111 I HN 0.603 nan 8.210 nan 0.000 0.458 112 H N 4.414 123.537 119.070 0.090 0.000 2.660 112 H HA 0.651 5.206 4.556 -0.002 0.000 0.374 112 H C 0.100 175.462 175.328 0.057 0.000 1.291 112 H CA -0.218 55.872 56.048 0.069 0.000 1.437 112 H CB 1.480 31.278 29.762 0.059 0.000 1.509 112 H HN 0.724 nan 8.280 nan 0.000 0.614 113 A N 1.341 124.276 122.820 0.192 0.000 2.609 113 A HA 0.409 4.728 4.320 -0.002 0.000 0.291 113 A C -2.689 174.962 177.584 0.111 0.000 1.096 113 A CA -1.542 50.566 52.037 0.119 0.000 0.684 113 A CB 1.049 20.101 19.000 0.085 0.000 1.282 113 A HN 0.440 nan 8.150 nan 0.000 0.412 114 P HA 0.198 nan 4.420 nan 0.000 0.265 114 P C -0.215 177.139 177.300 0.090 0.000 1.193 114 P CA 0.555 63.701 63.100 0.077 0.000 0.765 114 P CB 1.022 32.761 31.700 0.064 0.000 0.823 115 S N 2.003 117.760 115.700 0.095 0.000 2.536 115 S HA 0.304 4.773 4.470 -0.002 0.000 0.298 115 S C 0.959 175.628 174.600 0.116 0.000 1.083 115 S CA -0.784 57.491 58.200 0.125 0.000 0.995 115 S CB 0.899 64.192 63.200 0.156 0.000 1.058 115 S HN 0.282 nan 8.310 nan 0.000 0.488 116 I N 4.103 124.760 120.570 0.145 0.000 2.454 116 I HA -0.022 4.147 4.170 -0.002 0.000 0.254 116 I C 1.614 177.751 176.117 0.034 0.000 1.156 116 I CA 1.563 62.914 61.300 0.085 0.000 1.433 116 I CB -0.608 37.462 38.000 0.117 0.000 1.082 116 I HN 0.896 nan 8.210 nan 0.000 0.432 117 Y N 0.728 121.041 120.300 0.022 0.000 2.256 117 Y HA -0.275 4.274 4.550 -0.002 0.000 0.288 117 Y C 2.679 178.490 175.900 -0.149 0.000 1.155 117 Y CA 1.897 59.969 58.100 -0.047 0.000 1.203 117 Y CB -0.295 38.215 38.460 0.084 0.000 0.980 117 Y HN 0.426 nan 8.280 nan 0.000 0.530 118 S N -1.470 114.187 115.700 -0.073 0.000 2.497 118 S HA 0.224 4.693 4.470 -0.002 0.000 0.218 118 S C 2.026 176.536 174.600 -0.151 0.000 1.023 118 S CA 0.144 58.252 58.200 -0.153 0.000 0.913 118 S CB -0.394 62.789 63.200 -0.028 0.000 0.800 118 S HN 0.324 nan 8.310 nan 0.000 0.505 119 A N 2.273 125.035 122.820 -0.098 0.000 2.125 119 A HA 0.077 4.396 4.320 -0.002 0.000 0.219 119 A C 2.261 179.766 177.584 -0.131 0.000 1.156 119 A CA 1.422 53.410 52.037 -0.082 0.000 0.671 119 A CB -1.182 17.797 19.000 -0.036 0.000 0.794 119 A HN 1.077 nan 8.150 nan 0.000 0.459 120 V N -2.008 117.774 119.914 -0.220 0.000 3.026 120 V HA -0.083 4.036 4.120 -0.002 0.000 0.265 120 V C 2.152 178.128 176.094 -0.197 0.000 1.121 120 V CA 1.507 63.660 62.300 -0.244 0.000 1.142 120 V CB -1.855 29.710 31.823 -0.430 0.000 0.730 120 V HN 0.397 nan 8.190 nan 0.000 0.503 121 G N 0.322 109.007 108.800 -0.193 0.000 2.479 121 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.220 121 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.220 121 G C 1.456 176.260 174.900 -0.161 0.000 1.115 121 G CA 0.896 45.906 45.100 -0.150 0.000 0.757 121 G HN 0.597 nan 8.290 nan 0.000 0.560 122 I N 1.864 122.366 120.570 -0.114 0.000 3.083 122 I HA -0.096 4.073 4.170 -0.002 0.000 0.273 122 I C 2.660 178.760 176.117 -0.029 0.000 1.297 122 I CA 1.502 62.767 61.300 -0.058 0.000 1.452 122 I CB 0.068 38.063 38.000 -0.008 0.000 1.078 122 I HN 0.288 nan 8.210 nan 0.000 0.484 123 T N -3.004 111.492 114.554 -0.096 0.000 3.088 123 T HA 0.200 4.549 4.350 -0.002 0.000 0.259 123 T C 1.570 176.155 174.700 -0.193 0.000 1.122 123 T CA 0.528 62.609 62.100 -0.032 0.000 1.095 123 T CB 0.288 69.123 68.868 -0.055 0.000 0.930 123 T HN 0.495 nan 8.240 nan 0.000 0.508 124 G N 1.225 109.658 108.800 -0.612 0.000 2.199 124 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.254 124 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.254 124 G C -0.027 174.654 174.900 -0.365 0.000 0.982 124 G CA 0.087 44.639 45.100 -0.913 0.000 0.632 124 G HN 0.625 nan 8.290 nan 0.000 0.529 125 L N 1.970 123.057 121.223 -0.228 0.000 2.367 125 L HA 0.367 4.705 4.340 -0.002 0.000 0.275 125 L C 0.700 177.605 176.870 0.059 0.000 1.129 125 L CA -1.184 53.544 54.840 -0.186 0.000 0.839 125 L CB 0.453 42.344 42.059 -0.279 0.000 1.133 125 L HN 0.100 nan 8.230 nan 0.000 0.453 126 H N 3.943 123.018 119.070 0.008 0.000 3.145 126 H HA -0.043 4.512 4.556 -0.002 0.000 0.288 126 H C 0.946 176.281 175.328 0.013 0.000 0.969 126 H CA 0.251 56.258 56.048 -0.069 0.000 1.444 126 H CB 0.717 30.274 29.762 -0.341 0.000 1.500 126 H HN 0.601 nan 8.280 nan 0.000 0.552 127 I N 4.152 124.830 120.570 0.180 0.000 2.361 127 I HA -0.316 3.853 4.170 -0.002 0.000 0.251 127 I C 1.726 177.936 176.117 0.154 0.000 1.133 127 I CA 1.076 62.449 61.300 0.121 0.000 1.413 127 I CB -0.016 37.945 38.000 -0.066 0.000 1.073 127 I HN 0.638 nan 8.210 nan 0.000 0.424 128 Y N 0.064 120.449 120.300 0.142 0.000 2.571 128 Y HA 0.025 4.573 4.550 -0.002 0.000 0.294 128 Y C 1.875 177.845 175.900 0.117 0.000 1.141 128 Y CA 0.528 58.687 58.100 0.098 0.000 1.308 128 Y CB -0.895 37.586 38.460 0.035 0.000 1.002 128 Y HN -0.026 nan 8.280 nan 0.000 0.551 129 K N 0.015 120.147 120.400 -0.447 0.000 2.444 129 K HA 0.109 4.428 4.320 -0.002 0.000 0.193 129 K C -0.710 175.711 176.600 -0.298 0.000 1.024 129 K CA -0.234 55.783 56.287 -0.450 0.000 1.077 129 K CB -0.030 32.032 32.500 -0.729 0.000 0.833 129 K HN 0.119 nan 8.250 nan 0.000 0.517 130 F N 0.481 120.339 119.950 -0.153 0.000 2.399 130 F HA 0.207 4.734 4.527 -0.000 0.000 0.342 130 F C 1.446 177.230 175.800 -0.027 0.000 1.106 130 F CA -0.276 57.687 58.000 -0.062 0.000 1.196 130 F CB 0.914 39.878 39.000 -0.060 0.000 1.163 130 F HN -0.047 nan 8.300 nan 0.000 0.547 131 G N 1.776 110.652 108.800 0.127 0.000 2.945 131 G HA2 0.230 4.189 3.960 -0.002 0.000 0.156 131 G HA3 0.230 4.189 3.960 -0.002 0.000 0.156 131 G C -0.714 174.287 174.900 0.168 0.000 1.375 131 G CA -0.784 44.379 45.100 0.106 0.000 1.039 131 G HN 0.530 nan 8.290 nan 0.000 0.586 132 K N -0.104 120.372 120.400 0.127 0.000 2.485 132 K HA 0.258 4.577 4.320 -0.002 0.000 0.277 132 K C -0.218 176.495 176.600 0.187 0.000 0.990 132 K CA 0.111 56.484 56.287 0.144 0.000 0.994 132 K CB 0.187 32.748 32.500 0.101 0.000 0.906 132 K HN 0.306 nan 8.250 nan 0.000 0.488 133 S N 0.744 116.584 115.700 0.233 0.000 2.718 133 S HA 0.832 5.301 4.470 -0.002 0.000 0.300 133 S C -1.068 173.689 174.600 0.260 0.000 1.117 133 S CA -0.706 57.667 58.200 0.289 0.000 1.002 133 S CB 1.845 65.323 63.200 0.464 0.000 1.092 133 S HN 0.790 nan 8.310 nan 0.000 0.542 134 A N 0.613 123.608 122.820 0.291 0.000 2.599 134 A HA 0.780 5.099 4.320 -0.002 0.000 0.290 134 A C -1.118 176.631 177.584 0.275 0.000 1.101 134 A CA -0.748 51.442 52.037 0.255 0.000 0.674 134 A CB 1.161 20.299 19.000 0.230 0.000 1.277 134 A HN 0.573 nan 8.150 nan 0.000 0.419 135 T N 0.934 115.600 114.554 0.185 0.000 2.807 135 T HA 0.507 4.856 4.350 -0.002 0.000 0.279 135 T C -0.629 174.002 174.700 -0.115 0.000 0.993 135 T CA -0.311 61.845 62.100 0.094 0.000 0.970 135 T CB 1.310 70.219 68.868 0.069 0.000 0.950 135 T HN 0.609 nan 8.240 nan 0.000 0.441 136 V N 3.441 123.149 119.914 -0.342 0.000 2.356 136 V HA 0.498 4.617 4.120 -0.002 0.000 0.258 136 V C 0.676 176.490 176.094 -0.467 0.000 1.065 136 V CA -0.636 61.184 62.300 -0.801 0.000 0.935 136 V CB -0.054 31.321 31.823 -0.747 0.000 1.061 136 V HN 1.066 nan 8.190 nan 0.000 0.484 137 A N 5.146 127.787 122.820 -0.298 0.000 2.310 137 A HA 0.676 4.994 4.320 -0.002 0.000 0.299 137 A C -0.591 176.904 177.584 -0.148 0.000 1.147 137 A CA -0.438 51.520 52.037 -0.132 0.000 0.818 137 A CB 0.232 19.263 19.000 0.052 0.000 1.096 137 A HN 0.647 nan 8.150 nan 0.000 0.495 138 Y N 1.850 122.112 120.300 -0.063 0.000 2.511 138 Y HA 0.247 4.796 4.550 -0.002 0.000 0.332 138 Y C -1.754 174.103 175.900 -0.071 0.000 1.177 138 Y CA -0.775 57.282 58.100 -0.071 0.000 1.422 138 Y CB -0.026 38.420 38.460 -0.024 0.000 1.271 138 Y HN 0.483 nan 8.280 nan 0.000 0.550 139 P HA 0.125 nan 4.420 nan 0.000 0.272 139 P C -1.187 176.210 177.300 0.161 0.000 1.230 139 P CA -0.260 62.843 63.100 0.006 0.000 0.788 139 P CB 0.595 32.304 31.700 0.015 0.000 0.949 140 E N 1.295 121.641 120.200 0.243 0.000 2.402 140 E HA 0.432 4.781 4.350 -0.002 0.000 0.244 140 E C 0.566 177.295 176.600 0.215 0.000 0.945 140 E CA -0.448 56.080 56.400 0.214 0.000 0.774 140 E CB 0.762 30.602 29.700 0.234 0.000 1.296 140 E HN 0.676 nan 8.360 nan 0.000 0.414 141 G N 3.711 112.601 108.800 0.151 0.000 2.565 141 G HA2 -0.446 3.513 3.960 -0.002 0.000 0.295 141 G HA3 -0.446 3.513 3.960 -0.002 0.000 0.295 141 G C 0.657 175.662 174.900 0.174 0.000 1.165 141 G CA 0.630 45.812 45.100 0.135 0.000 0.977 141 G HN 0.611 nan 8.290 nan 0.000 0.546 142 N N -0.280 118.531 118.700 0.185 0.000 2.446 142 N HA 0.055 4.793 4.740 -0.002 0.000 0.179 142 N C 0.732 176.404 175.510 0.269 0.000 1.054 142 N CA 0.192 53.355 53.050 0.188 0.000 0.905 142 N CB 0.215 38.792 38.487 0.151 0.000 0.973 142 N HN 0.510 nan 8.380 nan 0.000 0.448 143 W N 1.448 122.814 121.300 0.110 0.000 2.446 143 W HA 0.156 4.816 4.660 -0.001 0.000 0.316 143 W C -1.378 175.252 176.519 0.185 0.000 1.376 143 W CA -0.128 57.289 57.345 0.120 0.000 1.300 143 W CB 0.119 29.623 29.460 0.073 0.000 1.351 143 W HN -0.076 nan 8.180 nan 0.000 0.530 144 F N 9.360 128.984 119.950 -0.543 0.000 2.552 144 F HA 0.358 4.883 4.527 -0.002 0.000 0.369 144 F C -2.008 173.435 175.800 -0.595 0.000 1.112 144 F CA -2.526 55.229 58.000 -0.409 0.000 1.129 144 F CB 0.615 39.489 39.000 -0.210 0.000 1.360 144 F HN 0.121 nan 8.300 nan 0.000 0.473 145 P HA 0.172 nan 4.420 nan 0.000 0.265 145 P C 0.237 177.380 177.300 -0.261 0.000 1.193 145 P CA 0.290 63.152 63.100 -0.396 0.000 0.765 145 P CB 0.877 32.520 31.700 -0.095 0.000 0.823 146 T N -3.513 110.855 114.554 -0.311 0.000 3.186 146 T HA 0.011 4.360 4.350 -0.002 0.000 0.292 146 T C 1.486 175.814 174.700 -0.621 0.000 0.915 146 T CA 0.422 62.197 62.100 -0.540 0.000 0.902 146 T CB -0.749 67.968 68.868 -0.252 0.000 1.192 146 T HN 0.291 nan 8.240 nan 0.000 0.563 147 S N 2.177 117.683 115.700 -0.323 0.000 2.402 147 S HA -0.255 4.213 4.470 -0.002 0.000 0.233 147 S C 1.956 176.486 174.600 -0.117 0.000 1.030 147 S CA 1.439 59.557 58.200 -0.137 0.000 1.003 147 S CB -1.255 61.944 63.200 -0.001 0.000 0.813 147 S HN 0.829 nan 8.310 nan 0.000 0.477 148 Y N -0.225 120.112 120.300 0.063 0.000 2.352 148 Y HA 0.051 4.599 4.550 -0.002 0.000 0.292 148 Y C 2.251 178.189 175.900 0.062 0.000 1.136 148 Y CA 0.229 58.361 58.100 0.053 0.000 1.227 148 Y CB -1.276 37.197 38.460 0.022 0.000 0.991 148 Y HN 0.282 nan 8.280 nan 0.000 0.545 149 Y N 2.074 122.129 120.300 -0.407 0.000 2.165 149 Y HA -0.229 4.319 4.550 -0.003 0.000 0.286 149 Y C 1.799 177.672 175.900 -0.046 0.000 1.155 149 Y CA 2.046 60.058 58.100 -0.147 0.000 1.164 149 Y CB -0.424 37.886 38.460 -0.250 0.000 0.978 149 Y HN 0.139 nan 8.280 nan 0.000 0.513 150 D N -0.705 119.731 120.400 0.060 0.000 2.178 150 D HA -0.154 4.484 4.640 -0.002 0.000 0.202 150 D C 2.374 178.662 176.300 -0.020 0.000 0.974 150 D CA 1.318 55.334 54.000 0.027 0.000 0.841 150 D CB -0.255 40.578 40.800 0.056 0.000 0.953 150 D HN 0.326 nan 8.370 nan 0.000 0.478 151 V N 1.455 121.375 119.914 0.010 0.000 2.261 151 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 151 V C 2.573 178.665 176.094 -0.003 0.000 1.047 151 V CA 1.097 63.416 62.300 0.033 0.000 1.015 151 V CB -0.355 31.522 31.823 0.091 0.000 0.642 151 V HN 0.173 nan 8.190 nan 0.000 0.446 152 I N -0.120 120.428 120.570 -0.036 0.000 2.163 152 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 152 I C 2.599 178.656 176.117 -0.100 0.000 1.085 152 I CA 2.046 63.310 61.300 -0.061 0.000 1.347 152 I CB -0.521 37.426 38.000 -0.089 0.000 1.044 152 I HN 0.302 nan 8.210 nan 0.000 0.408 153 K N 1.078 121.371 120.400 -0.178 0.000 2.032 153 K HA -0.274 4.044 4.320 -0.002 0.000 0.209 153 K C 2.173 178.736 176.600 -0.062 0.000 1.048 153 K CA 1.909 58.112 56.287 -0.140 0.000 0.927 153 K CB -0.154 32.253 32.500 -0.154 0.000 0.712 153 K HN 0.285 nan 8.250 nan 0.000 0.441 154 E N 0.185 120.361 120.200 -0.039 0.000 2.058 154 E HA -0.228 4.120 4.350 -0.002 0.000 0.194 154 E C 1.727 178.317 176.600 -0.017 0.000 0.997 154 E CA 1.377 57.768 56.400 -0.015 0.000 0.801 154 E CB 0.012 29.713 29.700 0.003 0.000 0.746 154 E HN 0.336 nan 8.360 nan 0.000 0.450 155 N N 0.537 119.226 118.700 -0.019 0.000 2.084 155 N HA -0.143 4.596 4.740 -0.002 0.000 0.190 155 N C 1.719 177.201 175.510 -0.047 0.000 1.030 155 N CA 1.368 54.401 53.050 -0.028 0.000 0.849 155 N CB -0.604 37.869 38.487 -0.024 0.000 1.012 155 N HN 0.233 nan 8.380 nan 0.000 0.423 156 A N 1.450 124.243 122.820 -0.044 0.000 1.917 156 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 156 A C 2.027 179.588 177.584 -0.038 0.000 1.182 156 A CA 1.574 53.585 52.037 -0.043 0.000 0.633 156 A CB -0.601 18.376 19.000 -0.038 0.000 0.819 156 A HN 0.393 nan 8.150 nan 0.000 0.448 157 E N -0.738 119.443 120.200 -0.031 0.000 2.204 157 E HA -0.159 4.189 4.350 -0.002 0.000 0.195 157 E C 1.899 178.484 176.600 -0.025 0.000 0.990 157 E CA 0.983 57.369 56.400 -0.022 0.000 0.821 157 E CB -0.107 29.584 29.700 -0.015 0.000 0.750 157 E HN 0.588 nan 8.360 nan 0.000 0.477 158 R N -0.712 119.768 120.500 -0.032 0.000 2.334 158 R HA 0.120 4.459 4.340 -0.002 0.000 0.216 158 R C 1.058 177.323 176.300 -0.058 0.000 0.905 158 R CA 0.470 56.549 56.100 -0.036 0.000 1.064 158 R CB 0.723 31.005 30.300 -0.030 0.000 1.046 158 R HN 0.176 nan 8.270 nan 0.000 0.508 159 G N 1.446 110.204 108.800 -0.071 0.000 2.143 159 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.248 159 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.248 159 G C 0.001 174.784 174.900 -0.194 0.000 0.991 159 G CA -0.062 44.978 45.100 -0.100 0.000 0.689 159 G HN 0.143 nan 8.290 nan 0.000 0.522 160 L N 0.717 121.822 121.223 -0.196 0.000 2.360 160 L HA 0.575 4.914 4.340 -0.002 0.000 0.271 160 L C 0.804 177.485 176.870 -0.316 0.000 1.057 160 L CA -1.487 53.160 54.840 -0.321 0.000 0.803 160 L CB 0.813 42.764 42.059 -0.180 0.000 1.207 160 L HN 0.097 nan 8.230 nan 0.000 0.445 161 H N 0.316 119.144 119.070 -0.404 0.000 2.615 161 H HA 0.292 4.847 4.556 -0.002 0.000 0.363 161 H C -0.542 174.541 175.328 -0.408 0.000 1.148 161 H CA -0.324 55.363 56.048 -0.602 0.000 1.401 161 H CB 0.999 29.946 29.762 -1.358 0.000 1.461 161 H HN 0.427 nan 8.280 nan 0.000 0.588 162 T N 3.192 117.678 114.554 -0.115 0.000 2.809 162 T HA 0.230 4.578 4.350 -0.002 0.000 0.284 162 T C -0.096 174.673 174.700 0.115 0.000 0.992 162 T CA -0.691 61.434 62.100 0.041 0.000 0.957 162 T CB 1.031 69.920 68.868 0.036 0.000 0.942 162 T HN 0.219 nan 8.240 nan 0.000 0.439 163 L N 5.255 126.620 121.223 0.237 0.000 2.265 163 L HA 0.558 4.897 4.340 -0.002 0.000 0.288 163 L C -1.129 175.720 176.870 -0.036 0.000 1.058 163 L CA -0.312 54.587 54.840 0.099 0.000 0.809 163 L CB 0.182 42.224 42.059 -0.028 0.000 1.179 163 L HN 0.595 nan 8.230 nan 0.000 0.429 164 L N 6.531 127.692 121.223 -0.104 0.000 2.301 164 L HA 0.396 4.735 4.340 -0.002 0.000 0.278 164 L C -0.618 176.178 176.870 -0.123 0.000 1.022 164 L CA -0.434 54.361 54.840 -0.075 0.000 0.854 164 L CB 0.484 42.491 42.059 -0.087 0.000 1.226 164 L HN 0.461 nan 8.230 nan 0.000 0.429 165 F N 3.371 123.317 119.950 -0.007 0.000 2.529 165 F HA 0.228 4.754 4.527 -0.002 0.000 0.365 165 F C 0.556 176.313 175.800 -0.073 0.000 1.102 165 F CA 0.019 58.012 58.000 -0.011 0.000 1.271 165 F CB 0.521 39.527 39.000 0.011 0.000 1.120 165 F HN 0.229 nan 8.300 nan 0.000 0.579 166 L N 2.611 123.893 121.223 0.097 0.000 2.325 166 L HA 0.301 4.640 4.340 -0.002 0.000 0.279 166 L C 0.121 176.975 176.870 -0.027 0.000 1.054 166 L CA -1.038 53.780 54.840 -0.037 0.000 0.804 166 L CB 1.000 43.034 42.059 -0.042 0.000 1.200 166 L HN 0.499 nan 8.230 nan 0.000 0.436 167 D N 2.140 122.435 120.400 -0.174 0.000 2.362 167 D HA 0.325 4.964 4.640 -0.002 0.000 0.238 167 D C -0.667 175.650 176.300 0.028 0.000 1.212 167 D CA 0.330 54.257 54.000 -0.122 0.000 0.902 167 D CB 1.174 41.797 40.800 -0.295 0.000 1.180 167 D HN 0.415 nan 8.370 nan 0.000 0.445 168 I N 0.675 121.341 120.570 0.161 0.000 2.680 168 I HA 0.227 4.396 4.170 -0.002 0.000 0.291 168 I C -1.470 174.745 176.117 0.163 0.000 1.244 168 I CA -0.700 60.725 61.300 0.208 0.000 1.042 168 I CB 1.369 39.519 38.000 0.250 0.000 1.277 168 I HN 0.044 nan 8.210 nan 0.000 0.423 169 K N 6.772 127.199 120.400 0.045 0.000 2.606 169 K HA 0.415 4.734 4.320 -0.002 0.000 0.196 169 K C 0.636 177.173 176.600 -0.104 0.000 1.048 169 K CA -0.111 56.164 56.287 -0.020 0.000 1.017 169 K CB 1.510 33.952 32.500 -0.097 0.000 1.413 169 K HN 0.778 nan 8.250 nan 0.000 0.568 170 A N 1.985 124.815 122.820 0.016 0.000 1.903 170 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 170 A C 1.797 179.402 177.584 0.036 0.000 1.191 170 A CA 1.687 53.767 52.037 0.072 0.000 0.638 170 A CB -0.193 18.963 19.000 0.259 0.000 0.823 170 A HN 0.662 nan 8.150 nan 0.000 0.451 171 E N -0.617 119.602 120.200 0.032 0.000 2.265 171 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 171 E C 1.387 177.974 176.600 -0.023 0.000 0.996 171 E CA 1.195 57.605 56.400 0.017 0.000 0.832 171 E CB -0.099 29.604 29.700 0.005 0.000 0.756 171 E HN 0.616 nan 8.360 nan 0.000 0.491 172 K N -0.009 120.347 120.400 -0.073 0.000 2.358 172 K HA 0.197 4.516 4.320 -0.002 0.000 0.197 172 K C -0.103 176.409 176.600 -0.148 0.000 1.025 172 K CA -0.171 56.054 56.287 -0.103 0.000 1.104 172 K CB 0.571 32.990 32.500 -0.135 0.000 0.855 172 K HN -0.055 nan 8.250 nan 0.000 0.531 173 R N 0.675 121.061 120.500 -0.189 0.000 3.525 173 R HA -0.169 4.170 4.340 -0.002 0.000 0.276 173 R C -0.740 175.224 176.300 -0.560 0.000 1.116 173 R CA 0.595 56.519 56.100 -0.294 0.000 0.745 173 R CB -1.802 28.488 30.300 -0.017 0.000 1.185 173 R HN 0.249 nan 8.270 nan 0.000 0.454 174 M N 0.941 120.169 119.600 -0.621 0.000 2.088 174 M HA 0.292 4.770 4.480 -0.002 0.000 0.346 174 M C -0.870 175.142 176.300 -0.481 0.000 1.111 174 M CA -0.121 54.917 55.300 -0.435 0.000 1.017 174 M CB 0.967 33.343 32.600 -0.374 0.000 1.568 174 M HN -0.032 nan 8.290 nan 0.000 0.445 175 Y N 2.949 123.352 120.300 0.171 0.000 2.363 175 Y HA 0.410 4.958 4.550 -0.002 0.000 0.325 175 Y C 0.017 175.989 175.900 0.120 0.000 0.984 175 Y CA -0.896 57.287 58.100 0.138 0.000 1.248 175 Y CB 1.202 39.693 38.460 0.052 0.000 1.116 175 Y HN 0.635 nan 8.280 nan 0.000 0.470 176 M N 4.592 124.304 119.600 0.187 0.000 2.269 176 M HA 0.124 4.603 4.480 -0.002 0.000 0.350 176 M C 0.194 176.488 176.300 -0.011 0.000 1.429 176 M CA 0.297 55.598 55.300 0.001 0.000 1.063 176 M CB 0.366 32.746 32.600 -0.365 0.000 1.841 176 M HN 0.858 nan 8.290 nan 0.000 0.455 177 T N 2.299 116.864 114.554 0.018 0.000 2.874 177 T HA 0.549 4.898 4.350 -0.002 0.000 0.281 177 T C 1.052 175.868 174.700 0.193 0.000 0.994 177 T CA -0.423 61.707 62.100 0.049 0.000 1.015 177 T CB 1.414 70.363 68.868 0.135 0.000 1.028 177 T HN 0.737 nan 8.240 nan 0.000 0.523 178 A N 1.562 124.624 122.820 0.403 0.000 2.019 178 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 178 A C 2.080 179.791 177.584 0.211 0.000 1.164 178 A CA 1.663 53.810 52.037 0.184 0.000 0.644 178 A CB -1.254 17.725 19.000 -0.035 0.000 0.805 178 A HN 0.909 nan 8.150 nan 0.000 0.449 179 N N 0.215 119.108 118.700 0.320 0.000 2.084 179 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 179 N C 1.633 177.245 175.510 0.171 0.000 1.030 179 N CA 1.675 54.884 53.050 0.265 0.000 0.849 179 N CB -0.321 38.314 38.487 0.247 0.000 1.012 179 N HN 0.640 nan 8.380 nan 0.000 0.423 180 E N 0.318 120.599 120.200 0.136 0.000 2.110 180 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 180 E C 1.994 178.610 176.600 0.027 0.000 0.988 180 E CA 1.007 57.461 56.400 0.090 0.000 0.804 180 E CB -0.133 29.618 29.700 0.084 0.000 0.745 180 E HN 0.440 nan 8.360 nan 0.000 0.458 181 A N 1.008 123.818 122.820 -0.016 0.000 1.877 181 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 181 A C 2.156 179.689 177.584 -0.086 0.000 1.186 181 A CA 1.337 53.305 52.037 -0.115 0.000 0.620 181 A CB -0.424 18.492 19.000 -0.140 0.000 0.822 181 A HN 0.138 nan 8.150 nan 0.000 0.443 182 M N -0.835 118.786 119.600 0.036 0.000 2.117 182 M HA -0.156 4.323 4.480 -0.002 0.000 0.262 182 M C 2.119 178.531 176.300 0.188 0.000 1.065 182 M CA 1.406 56.804 55.300 0.163 0.000 1.114 182 M CB -0.432 32.359 32.600 0.318 0.000 1.361 182 M HN 0.374 nan 8.290 nan 0.000 0.408 183 E N 0.611 120.904 120.200 0.155 0.000 2.058 183 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 183 E C 2.069 178.764 176.600 0.158 0.000 0.997 183 E CA 1.329 57.824 56.400 0.158 0.000 0.801 183 E CB -0.527 29.255 29.700 0.137 0.000 0.746 183 E HN 0.534 nan 8.360 nan 0.000 0.450 184 L N 0.411 121.705 121.223 0.119 0.000 2.017 184 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 184 L C 2.702 179.695 176.870 0.205 0.000 1.073 184 L CA 0.874 55.815 54.840 0.169 0.000 0.745 184 L CB -0.487 41.594 42.059 0.038 0.000 0.894 184 L HN 0.103 nan 8.230 nan 0.000 0.432 185 L N -0.615 120.655 121.223 0.078 0.000 2.042 185 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 185 L C 2.514 179.523 176.870 0.231 0.000 1.076 185 L CA 1.282 56.150 54.840 0.047 0.000 0.749 185 L CB -0.418 41.246 42.059 -0.659 0.000 0.893 185 L HN 0.257 nan 8.230 nan 0.000 0.432 186 L N -0.604 120.798 121.223 0.298 0.000 2.083 186 L HA -0.237 4.101 4.340 -0.002 0.000 0.209 186 L C 2.593 179.574 176.870 0.185 0.000 1.083 186 L CA 1.360 56.389 54.840 0.315 0.000 0.752 186 L CB -0.409 41.815 42.059 0.274 0.000 0.899 186 L HN 0.234 nan 8.230 nan 0.000 0.433 187 K N -0.577 119.920 120.400 0.163 0.000 2.097 187 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 187 K C 2.000 178.609 176.600 0.015 0.000 1.050 187 K CA 1.036 57.375 56.287 0.087 0.000 0.938 187 K CB -0.120 32.458 32.500 0.131 0.000 0.718 187 K HN 0.107 nan 8.250 nan 0.000 0.442 188 V N 1.456 121.412 119.914 0.070 0.000 2.427 188 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 188 V C 2.274 178.188 176.094 -0.301 0.000 1.051 188 V CA 1.848 64.079 62.300 -0.116 0.000 1.048 188 V CB -0.390 31.374 31.823 -0.099 0.000 0.666 188 V HN 0.325 nan 8.190 nan 0.000 0.456 189 E N 0.917 121.078 120.200 -0.065 0.000 2.077 189 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 189 E C 1.794 178.379 176.600 -0.024 0.000 0.989 189 E CA 1.693 58.113 56.400 0.032 0.000 0.800 189 E CB -0.393 29.469 29.700 0.271 0.000 0.746 189 E HN 0.556 nan 8.360 nan 0.000 0.452 190 D N -0.523 119.869 120.400 -0.013 0.000 2.178 190 D HA -0.150 4.489 4.640 -0.002 0.000 0.201 190 D C 1.924 178.177 176.300 -0.078 0.000 0.980 190 D CA 1.155 55.138 54.000 -0.029 0.000 0.842 190 D CB -0.135 40.652 40.800 -0.022 0.000 0.948 190 D HN 0.367 nan 8.370 nan 0.000 0.472 191 M N -0.042 119.476 119.600 -0.136 0.000 2.160 191 M HA -0.049 4.430 4.480 -0.002 0.000 0.264 191 M C 1.949 178.154 176.300 -0.159 0.000 1.073 191 M CA 1.183 56.385 55.300 -0.163 0.000 1.142 191 M CB 0.035 32.503 32.600 -0.221 0.000 1.358 191 M HN -0.147 nan 8.290 nan 0.000 0.422 192 K N 0.090 120.352 120.400 -0.229 0.000 2.314 192 K HA 0.060 4.379 4.320 -0.002 0.000 0.198 192 K C 0.188 176.753 176.600 -0.060 0.000 1.045 192 K CA 0.175 56.351 56.287 -0.185 0.000 0.988 192 K CB 0.229 32.514 32.500 -0.359 0.000 0.783 192 K HN 0.130 nan 8.250 nan 0.000 0.484 193 K N 0.047 120.428 120.400 -0.032 0.000 3.071 193 K HA -0.179 4.140 4.320 -0.002 0.000 0.262 193 K C 0.677 177.330 176.600 0.089 0.000 0.977 193 K CA 0.614 56.922 56.287 0.036 0.000 0.721 193 K CB -2.068 30.438 32.500 0.011 0.000 1.293 193 K HN 0.539 nan 8.250 nan 0.000 0.475 194 G N -0.059 108.854 108.800 0.188 0.000 2.985 194 G HA2 0.253 4.212 3.960 -0.002 0.000 0.209 194 G HA3 0.253 4.212 3.960 -0.002 0.000 0.209 194 G C 1.018 176.016 174.900 0.163 0.000 1.165 194 G CA 0.581 45.806 45.100 0.209 0.000 0.776 194 G HN 0.767 nan 8.290 nan 0.000 0.541 195 G N -0.495 108.405 108.800 0.167 0.000 2.273 195 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.280 195 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.280 195 G C 0.853 175.810 174.900 0.095 0.000 1.047 195 G CA 0.475 45.640 45.100 0.108 0.000 0.869 195 G HN 0.523 nan 8.290 nan 0.000 0.502 196 V N -1.673 118.329 119.914 0.146 0.000 2.672 196 V HA 0.447 4.566 4.120 -0.002 0.000 0.242 196 V C 0.765 176.947 176.094 0.147 0.000 1.059 196 V CA 1.522 63.842 62.300 0.033 0.000 1.081 196 V CB 0.128 31.763 31.823 -0.313 0.000 0.752 196 V HN 0.447 nan 8.190 nan 0.000 0.472 197 F N 1.605 121.612 119.950 0.095 0.000 2.659 197 F HA 0.585 5.111 4.527 -0.001 0.000 0.342 197 F C 0.036 175.911 175.800 0.125 0.000 1.168 197 F CA -0.383 57.683 58.000 0.111 0.000 1.003 197 F CB 1.394 40.492 39.000 0.162 0.000 1.267 197 F HN 0.104 nan 8.300 nan 0.000 0.463 198 T N 0.116 114.552 114.554 -0.196 0.000 2.742 198 T HA 0.309 4.658 4.350 -0.002 0.000 0.282 198 T C 0.545 175.125 174.700 -0.199 0.000 1.025 198 T CA -0.711 61.331 62.100 -0.096 0.000 1.020 198 T CB 1.473 70.316 68.868 -0.041 0.000 1.317 198 T HN 0.332 nan 8.240 nan 0.000 0.538 199 D N 0.416 120.767 120.400 -0.082 0.000 2.263 199 D HA -0.069 4.570 4.640 -0.002 0.000 0.208 199 D C 0.850 177.101 176.300 -0.083 0.000 0.971 199 D CA 1.059 55.022 54.000 -0.062 0.000 0.867 199 D CB 0.012 40.799 40.800 -0.021 0.000 0.929 199 D HN 0.547 nan 8.370 nan 0.000 0.492 200 D N 0.224 120.550 120.400 -0.123 0.000 2.339 200 D HA -0.000 4.639 4.640 -0.002 0.000 0.217 200 D C 0.224 176.477 176.300 -0.078 0.000 1.050 200 D CA 0.235 54.130 54.000 -0.175 0.000 0.856 200 D CB 0.398 41.072 40.800 -0.209 0.000 0.922 200 D HN 0.011 nan 8.370 nan 0.000 0.518 201 T N 1.782 116.259 114.554 -0.127 0.000 2.870 201 T HA 0.127 4.476 4.350 -0.002 0.000 0.300 201 T C 0.228 174.923 174.700 -0.009 0.000 0.989 201 T CA -0.431 61.584 62.100 -0.140 0.000 1.139 201 T CB 1.168 69.771 68.868 -0.442 0.000 0.920 201 T HN -0.041 nan 8.240 nan 0.000 0.537 202 L N 6.503 127.757 121.223 0.051 0.000 2.331 202 L HA 0.582 4.921 4.340 -0.002 0.000 0.278 202 L C -0.273 176.556 176.870 -0.068 0.000 1.106 202 L CA -0.049 54.779 54.840 -0.020 0.000 0.824 202 L CB 0.330 42.363 42.059 -0.043 0.000 1.142 202 L HN 0.513 nan 8.230 nan 0.000 0.443 203 V N 3.063 122.927 119.914 -0.083 0.000 3.102 203 V HA 0.821 4.940 4.120 -0.002 0.000 0.312 203 V C -0.877 175.160 176.094 -0.096 0.000 1.135 203 V CA -0.812 61.462 62.300 -0.043 0.000 1.022 203 V CB 1.932 33.788 31.823 0.055 0.000 1.056 203 V HN 0.499 nan 8.190 nan 0.000 0.436 204 V N 1.496 121.347 119.914 -0.105 0.000 2.656 204 V HA 0.687 4.806 4.120 -0.002 0.000 0.307 204 V C -0.515 175.466 176.094 -0.189 0.000 1.051 204 V CA -0.493 61.721 62.300 -0.143 0.000 0.893 204 V CB 1.860 33.600 31.823 -0.138 0.000 0.999 204 V HN 0.823 nan 8.190 nan 0.000 0.426 205 V N 5.411 125.155 119.914 -0.283 0.000 2.540 205 V HA 0.579 4.698 4.120 -0.002 0.000 0.302 205 V C -0.839 175.049 176.094 -0.343 0.000 1.035 205 V CA -0.620 61.419 62.300 -0.435 0.000 0.873 205 V CB 1.844 33.083 31.823 -0.974 0.000 0.992 205 V HN 0.652 nan 8.190 nan 0.000 0.428 206 L N 4.958 126.015 121.223 -0.277 0.000 2.372 206 L HA 0.927 5.266 4.340 -0.002 0.000 0.274 206 L C -0.179 176.584 176.870 -0.179 0.000 0.988 206 L CA -0.380 54.347 54.840 -0.190 0.000 0.833 206 L CB 1.302 43.285 42.059 -0.127 0.000 1.236 206 L HN 0.745 nan 8.230 nan 0.000 0.410 207 A N 4.535 127.250 122.820 -0.175 0.000 2.331 207 A HA 0.792 5.111 4.320 -0.002 0.000 0.320 207 A C 0.093 177.670 177.584 -0.012 0.000 1.138 207 A CA -0.586 51.397 52.037 -0.091 0.000 0.790 207 A CB 0.644 19.485 19.000 -0.265 0.000 1.206 207 A HN 0.797 nan 8.150 nan 0.000 0.470 208 R N -0.304 120.235 120.500 0.065 0.000 3.336 208 R HA -0.179 4.160 4.340 -0.002 0.000 0.260 208 R C 0.470 176.710 176.300 -0.100 0.000 1.032 208 R CA 0.499 56.608 56.100 0.014 0.000 0.693 208 R CB -2.247 28.029 30.300 -0.041 0.000 1.134 208 R HN 1.397 nan 8.270 nan 0.000 0.433 209 A N 0.102 122.903 122.820 -0.032 0.000 2.483 209 A HA 0.468 4.787 4.320 -0.002 0.000 0.238 209 A C 1.702 179.263 177.584 -0.038 0.000 1.070 209 A CA 1.009 53.017 52.037 -0.049 0.000 0.770 209 A CB 0.267 19.256 19.000 -0.019 0.000 1.008 209 A HN 1.050 nan 8.150 nan 0.000 0.497 210 G N 0.341 109.107 108.800 -0.056 0.000 2.308 210 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.221 210 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.221 210 G C 0.813 175.649 174.900 -0.106 0.000 1.032 210 G CA 0.799 45.899 45.100 0.001 0.000 0.623 210 G HN 2.170 nan 8.290 nan 0.000 0.506 211 S N 1.141 116.563 115.700 -0.463 0.000 2.600 211 S HA 0.636 5.105 4.470 -0.002 0.000 0.265 211 S C 1.462 175.906 174.600 -0.260 0.000 1.325 211 S CA -0.170 57.622 58.200 -0.679 0.000 1.002 211 S CB 1.110 63.609 63.200 -1.168 0.000 0.921 211 S HN 0.328 nan 8.310 nan 0.000 0.554 212 L N 0.619 121.748 121.223 -0.158 0.000 2.313 212 L HA 0.151 4.490 4.340 -0.002 0.000 0.214 212 L C 0.452 177.271 176.870 -0.084 0.000 1.119 212 L CA 1.068 55.861 54.840 -0.078 0.000 0.809 212 L CB -1.379 40.661 42.059 -0.032 0.000 0.933 212 L HN 0.690 nan 8.230 nan 0.000 0.449 213 N N 0.695 119.324 118.700 -0.119 0.000 2.813 213 N HA 0.241 4.980 4.740 -0.002 0.000 0.282 213 N C -2.361 173.083 175.510 -0.110 0.000 1.748 213 N CA -0.731 52.265 53.050 -0.089 0.000 0.860 213 N CB 1.511 39.963 38.487 -0.058 0.000 1.204 213 N HN 0.160 nan 8.380 nan 0.000 0.490 214 P HA 0.170 nan 4.420 nan 0.000 0.276 214 P C -0.250 177.010 177.300 -0.066 0.000 1.252 214 P CA -0.036 62.997 63.100 -0.111 0.000 0.802 214 P CB 1.060 32.696 31.700 -0.108 0.000 1.035 215 T N 2.016 116.536 114.554 -0.056 0.000 2.744 215 T HA 0.468 4.817 4.350 -0.002 0.000 0.291 215 T C 0.251 174.914 174.700 -0.061 0.000 0.957 215 T CA -0.140 61.942 62.100 -0.029 0.000 1.002 215 T CB -0.274 68.604 68.868 0.016 0.000 0.919 215 T HN 0.209 nan 8.240 nan 0.000 0.468 216 I N 4.550 125.094 120.570 -0.043 0.000 2.420 216 I HA 0.478 4.647 4.170 -0.002 0.000 0.282 216 I C 0.056 176.147 176.117 -0.044 0.000 1.019 216 I CA -0.842 60.425 61.300 -0.056 0.000 1.130 216 I CB 0.893 38.880 38.000 -0.021 0.000 1.262 216 I HN 0.236 nan 8.210 nan 0.000 0.454 217 R N 4.452 124.908 120.500 -0.074 0.000 2.744 217 R HA 0.892 5.231 4.340 -0.002 0.000 0.279 217 R C -1.201 175.051 176.300 -0.081 0.000 0.977 217 R CA -1.028 55.054 56.100 -0.031 0.000 0.906 217 R CB 2.659 33.029 30.300 0.117 0.000 1.197 217 R HN 0.682 nan 8.270 nan 0.000 0.463 218 A N 0.397 123.175 122.820 -0.070 0.000 2.455 218 A HA 0.890 5.209 4.320 -0.002 0.000 0.300 218 A C -0.553 176.941 177.584 -0.150 0.000 1.040 218 A CA -0.134 51.834 52.037 -0.115 0.000 0.697 218 A CB 2.257 21.185 19.000 -0.120 0.000 1.265 218 A HN 0.825 nan 8.150 nan 0.000 0.407 219 G N -0.225 108.447 108.800 -0.212 0.000 2.317 219 G HA2 0.477 4.436 3.960 -0.002 0.000 0.293 219 G HA3 0.477 4.436 3.960 -0.002 0.000 0.293 219 G C -1.757 172.933 174.900 -0.351 0.000 1.287 219 G CA -0.749 44.134 45.100 -0.361 0.000 0.850 219 G HN 0.686 nan 8.290 nan 0.000 0.515 220 Y N 0.085 120.372 120.300 -0.022 0.000 2.346 220 Y HA 0.351 4.901 4.550 -0.001 0.000 0.330 220 Y C 2.058 177.939 175.900 -0.031 0.000 1.178 220 Y CA -0.193 57.878 58.100 -0.049 0.000 1.331 220 Y CB 1.109 39.540 38.460 -0.049 0.000 1.253 220 Y HN 0.226 nan 8.280 nan 0.000 0.529 221 V N 2.802 122.761 119.914 0.075 0.000 2.317 221 V HA -0.392 3.727 4.120 -0.002 0.000 0.251 221 V C 2.210 178.361 176.094 0.096 0.000 1.065 221 V CA 2.556 64.884 62.300 0.048 0.000 1.049 221 V CB -0.608 31.149 31.823 -0.109 0.000 0.651 221 V HN 0.919 nan 8.190 nan 0.000 0.450 222 K N -0.165 120.285 120.400 0.083 0.000 2.211 222 K HA -0.232 4.086 4.320 -0.002 0.000 0.204 222 K C 1.327 177.980 176.600 0.087 0.000 1.047 222 K CA 2.100 58.432 56.287 0.075 0.000 0.935 222 K CB -0.340 32.188 32.500 0.046 0.000 0.728 222 K HN 0.431 nan 8.250 nan 0.000 0.452 223 D N 0.311 120.779 120.400 0.113 0.000 2.338 223 D HA 0.030 4.669 4.640 -0.002 0.000 0.208 223 D C 1.641 177.993 176.300 0.087 0.000 0.997 223 D CA 0.491 54.546 54.000 0.092 0.000 0.880 223 D CB 0.225 41.087 40.800 0.103 0.000 0.980 223 D HN 0.132 nan 8.370 nan 0.000 0.509 224 L N 0.627 121.930 121.223 0.134 0.000 2.463 224 L HA 0.225 4.564 4.340 -0.002 0.000 0.219 224 L C 2.069 179.087 176.870 0.247 0.000 1.088 224 L CA 0.269 55.247 54.840 0.230 0.000 0.849 224 L CB -0.062 42.200 42.059 0.339 0.000 1.012 224 L HN -0.059 nan 8.230 nan 0.000 0.468 225 I N -0.439 120.247 120.570 0.192 0.000 2.530 225 I HA -0.287 3.882 4.170 -0.002 0.000 0.257 225 I C 1.791 177.980 176.117 0.121 0.000 1.179 225 I CA 1.330 62.744 61.300 0.190 0.000 1.440 225 I CB 0.069 38.168 38.000 0.166 0.000 1.087 225 I HN 0.240 nan 8.210 nan 0.000 0.440 226 R N 0.095 120.626 120.500 0.052 0.000 2.509 226 R HA 0.180 4.518 4.340 -0.002 0.000 0.300 226 R C 0.155 176.393 176.300 -0.102 0.000 0.985 226 R CA -0.163 55.935 56.100 -0.003 0.000 1.092 226 R CB 0.344 30.648 30.300 0.008 0.000 1.237 226 R HN 0.331 nan 8.270 nan 0.000 0.546 227 E N 1.310 121.373 120.200 -0.228 0.000 2.313 227 E HA 0.016 4.364 4.350 -0.002 0.000 0.272 227 E C -1.079 175.066 176.600 -0.759 0.000 1.038 227 E CA -0.515 55.596 56.400 -0.480 0.000 0.863 227 E CB 1.047 30.395 29.700 -0.586 0.000 1.060 227 E HN -0.128 nan 8.360 nan 0.000 0.402 228 D N 3.107 123.184 120.400 -0.538 0.000 2.347 228 D HA 0.101 4.740 4.640 -0.002 0.000 0.235 228 D C -0.574 175.473 176.300 -0.421 0.000 1.149 228 D CA -0.244 53.533 54.000 -0.371 0.000 0.850 228 D CB 0.285 40.998 40.800 -0.146 0.000 1.061 228 D HN 0.340 nan 8.370 nan 0.000 0.487 229 F N 2.528 122.494 119.950 0.027 0.000 2.693 229 F HA 0.398 4.923 4.527 -0.002 0.000 0.303 229 F C 1.652 177.442 175.800 -0.016 0.000 1.097 229 F CA 0.381 58.335 58.000 -0.076 0.000 1.330 229 F CB -0.058 38.763 39.000 -0.299 0.000 1.067 229 F HN 0.599 nan 8.300 nan 0.000 0.565 230 G N 0.165 109.086 108.800 0.201 0.000 2.728 230 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.294 230 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.294 230 G C -0.910 174.183 174.900 0.322 0.000 1.342 230 G CA -1.106 44.113 45.100 0.198 0.000 0.866 230 G HN 0.017 nan 8.290 nan 0.000 0.534 231 D N 2.074 122.601 120.400 0.212 0.000 2.378 231 D HA 0.385 5.024 4.640 -0.002 0.000 0.238 231 D C -1.252 175.160 176.300 0.187 0.000 1.180 231 D CA 0.134 54.228 54.000 0.157 0.000 0.895 231 D CB 0.580 41.435 40.800 0.092 0.000 1.192 231 D HN 0.366 nan 8.370 nan 0.000 0.438 232 P HA 0.196 nan 4.420 nan 0.000 0.275 232 P C -2.578 174.728 177.300 0.010 0.000 1.266 232 P CA -1.048 61.972 63.100 -0.132 0.000 0.793 232 P CB -0.198 31.382 31.700 -0.201 0.000 1.074 233 P HA 0.229 nan 4.420 nan 0.000 0.276 233 P C -0.746 176.719 177.300 0.275 0.000 1.244 233 P CA 0.169 63.321 63.100 0.086 0.000 0.801 233 P CB 0.800 32.561 31.700 0.102 0.000 1.006 234 H N 0.048 119.146 119.070 0.047 0.000 2.747 234 H HA 0.629 5.184 4.556 -0.002 0.000 0.371 234 H C -0.126 175.184 175.328 -0.031 0.000 1.161 234 H CA -1.093 54.953 56.048 -0.003 0.000 1.167 234 H CB 2.178 31.939 29.762 -0.002 0.000 1.732 234 H HN 0.367 nan 8.280 nan 0.000 0.544 235 I N 0.114 120.703 120.570 0.031 0.000 2.730 235 I HA 0.495 4.664 4.170 -0.002 0.000 0.298 235 I C -1.686 174.366 176.117 -0.108 0.000 1.089 235 I CA -1.192 60.074 61.300 -0.057 0.000 1.041 235 I CB 2.179 40.104 38.000 -0.124 0.000 1.235 235 I HN 0.234 nan 8.210 nan 0.000 0.423 236 L N 5.913 127.070 121.223 -0.110 0.000 2.346 236 L HA 0.723 5.062 4.340 -0.002 0.000 0.274 236 L C -1.190 175.634 176.870 -0.077 0.000 1.007 236 L CA -0.404 54.375 54.840 -0.103 0.000 0.818 236 L CB 1.721 43.731 42.059 -0.081 0.000 1.284 236 L HN 0.624 nan 8.230 nan 0.000 0.424 237 I N 4.826 125.362 120.570 -0.057 0.000 2.533 237 I HA 0.411 4.580 4.170 -0.002 0.000 0.290 237 I C -1.032 175.070 176.117 -0.025 0.000 1.056 237 I CA -0.914 60.369 61.300 -0.029 0.000 1.057 237 I CB 2.219 40.204 38.000 -0.026 0.000 1.240 237 I HN 0.191 nan 8.210 nan 0.000 0.423 238 V N 7.442 127.352 119.914 -0.007 0.000 2.293 238 V HA 0.297 4.416 4.120 -0.002 0.000 0.275 238 V C -2.251 173.806 176.094 -0.062 0.000 1.021 238 V CA -1.760 60.554 62.300 0.024 0.000 0.815 238 V CB 0.860 32.753 31.823 0.116 0.000 1.025 238 V HN 0.531 nan 8.190 nan 0.000 0.448 239 P HA 0.194 nan 4.420 nan 0.000 0.269 239 P C 0.633 177.961 177.300 0.045 0.000 1.215 239 P CA 0.460 63.475 63.100 -0.142 0.000 0.780 239 P CB 0.969 32.518 31.700 -0.252 0.000 0.898 240 G N 1.896 110.837 108.800 0.235 0.000 3.411 240 G HA2 0.153 4.112 3.960 -0.002 0.000 0.186 240 G HA3 0.153 4.112 3.960 -0.002 0.000 0.186 240 G C -0.437 174.468 174.900 0.008 0.000 1.766 240 G CA -0.207 44.900 45.100 0.011 0.000 0.971 240 G HN 0.472 nan 8.290 nan 0.000 0.590 241 K N 0.526 120.896 120.400 -0.051 0.000 2.312 241 K HA 0.351 4.669 4.320 -0.002 0.000 0.287 241 K C -0.406 176.196 176.600 0.003 0.000 1.062 241 K CA -0.200 56.070 56.287 -0.029 0.000 0.934 241 K CB 0.200 32.673 32.500 -0.046 0.000 1.027 241 K HN 0.160 nan 8.250 nan 0.000 0.478 242 L N 5.788 127.013 121.223 0.004 0.000 2.326 242 L HA 0.293 4.632 4.340 -0.002 0.000 0.278 242 L C 0.366 177.219 176.870 -0.028 0.000 1.092 242 L CA -0.456 54.376 54.840 -0.014 0.000 0.810 242 L CB 1.244 43.277 42.059 -0.044 0.000 1.153 242 L HN 0.639 nan 8.230 nan 0.000 0.439 243 M N 2.601 122.168 119.600 -0.055 0.000 2.359 243 M HA 0.237 4.716 4.480 -0.002 0.000 0.322 243 M C 1.188 177.468 176.300 -0.032 0.000 1.166 243 M CA -0.437 54.847 55.300 -0.027 0.000 1.067 243 M CB 1.784 34.383 32.600 -0.002 0.000 1.523 243 M HN 0.556 nan 8.290 nan 0.000 0.467 244 I N 0.897 121.467 120.570 0.001 0.000 2.194 244 I HA -0.268 3.900 4.170 -0.002 0.000 0.246 244 I C 2.216 178.337 176.117 0.007 0.000 1.093 244 I CA 1.257 62.560 61.300 0.005 0.000 1.355 244 I CB -0.291 37.721 38.000 0.019 0.000 1.046 244 I HN 0.579 nan 8.210 nan 0.000 0.413 245 V N 0.648 120.575 119.914 0.023 0.000 2.515 245 V HA -0.258 3.861 4.120 -0.002 0.000 0.250 245 V C 2.258 178.351 176.094 -0.003 0.000 1.058 245 V CA 2.008 64.333 62.300 0.043 0.000 1.064 245 V CB -0.331 31.557 31.823 0.110 0.000 0.675 245 V HN 0.446 nan 8.190 nan 0.000 0.461 246 E N 0.100 120.231 120.200 -0.116 0.000 2.072 246 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 246 E C 2.309 178.874 176.600 -0.058 0.000 0.982 246 E CA 1.200 57.497 56.400 -0.172 0.000 0.803 246 E CB -0.355 29.163 29.700 -0.303 0.000 0.755 246 E HN 0.670 nan 8.360 nan 0.000 0.453 247 A N 1.429 124.219 122.820 -0.050 0.000 1.902 247 A HA -0.252 4.066 4.320 -0.002 0.000 0.217 247 A C 1.961 179.545 177.584 -0.001 0.000 1.181 247 A CA 1.578 53.596 52.037 -0.031 0.000 0.623 247 A CB -0.455 18.528 19.000 -0.029 0.000 0.818 247 A HN 0.149 nan 8.150 nan 0.000 0.443 248 E N -1.761 118.450 120.200 0.019 0.000 2.085 248 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 248 E C 1.828 178.455 176.600 0.044 0.000 0.994 248 E CA 1.646 58.062 56.400 0.027 0.000 0.801 248 E CB -0.295 29.429 29.700 0.040 0.000 0.743 248 E HN 0.770 nan 8.360 nan 0.000 0.453 249 Y N 0.780 121.052 120.300 -0.047 0.000 2.200 249 Y HA -0.154 4.395 4.550 -0.003 0.000 0.290 249 Y C 1.823 177.687 175.900 -0.061 0.000 1.137 249 Y CA 1.279 59.352 58.100 -0.046 0.000 1.163 249 Y CB -0.035 38.400 38.460 -0.043 0.000 0.988 249 Y HN -0.019 nan 8.280 nan 0.000 0.518 250 L N -1.318 119.983 121.223 0.130 0.000 2.046 250 L HA -0.233 4.105 4.340 -0.002 0.000 0.208 250 L C 2.292 179.123 176.870 -0.066 0.000 1.077 250 L CA 1.146 56.001 54.840 0.026 0.000 0.747 250 L CB -0.778 41.268 42.059 -0.022 0.000 0.896 250 L HN 0.130 nan 8.230 nan 0.000 0.432 251 V N -0.532 119.343 119.914 -0.064 0.000 2.283 251 V HA -0.197 3.922 4.120 -0.002 0.000 0.243 251 V C 2.517 178.549 176.094 -0.103 0.000 1.039 251 V CA 1.569 63.823 62.300 -0.076 0.000 1.016 251 V CB -0.375 31.416 31.823 -0.053 0.000 0.650 251 V HN 0.405 nan 8.190 nan 0.000 0.449 252 E N -0.212 119.911 120.200 -0.129 0.000 2.106 252 E HA -0.106 4.242 4.350 -0.002 0.000 0.192 252 E C 2.071 178.532 176.600 -0.231 0.000 0.984 252 E CA 1.186 57.490 56.400 -0.160 0.000 0.806 252 E CB -0.040 29.566 29.700 -0.157 0.000 0.750 252 E HN 0.453 nan 8.360 nan 0.000 0.458 253 I N -0.467 119.880 120.570 -0.371 0.000 3.172 253 I HA 0.080 4.249 4.170 -0.002 0.000 0.278 253 I C 1.763 177.740 176.117 -0.233 0.000 1.174 253 I CA 0.450 61.503 61.300 -0.412 0.000 1.445 253 I CB -0.646 36.815 38.000 -0.898 0.000 1.175 253 I HN -0.138 nan 8.210 nan 0.000 0.447 254 A N 0.319 123.035 122.820 -0.174 0.000 2.423 254 A HA 0.491 4.810 4.320 -0.002 0.000 0.246 254 A C 1.627 179.166 177.584 -0.075 0.000 1.278 254 A CA 0.447 52.431 52.037 -0.089 0.000 0.903 254 A CB -0.613 18.357 19.000 -0.049 0.000 0.997 254 A HN 0.483 nan 8.150 nan 0.000 0.510 255 G N -0.580 108.168 108.800 -0.086 0.000 2.283 255 G HA2 0.024 3.983 3.960 -0.002 0.000 0.280 255 G HA3 0.024 3.983 3.960 -0.002 0.000 0.280 255 G C 0.516 175.374 174.900 -0.071 0.000 1.029 255 G CA 0.592 45.652 45.100 -0.067 0.000 0.840 255 G HN 1.559 nan 8.290 nan 0.000 0.505 256 A N -0.111 122.657 122.820 -0.088 0.000 2.366 256 A HA 0.686 5.005 4.320 -0.002 0.000 0.249 256 A C -1.370 176.152 177.584 -0.104 0.000 1.084 256 A CA -0.903 51.063 52.037 -0.118 0.000 0.794 256 A CB 0.335 19.257 19.000 -0.130 0.000 1.034 256 A HN 0.223 nan 8.150 nan 0.000 0.491 257 P HA 0.126 nan 4.420 nan 0.000 0.267 257 P C 0.424 177.700 177.300 -0.041 0.000 1.209 257 P CA -0.009 63.051 63.100 -0.067 0.000 0.763 257 P CB 0.420 32.086 31.700 -0.057 0.000 0.816 258 R N 2.983 123.471 120.500 -0.019 0.000 2.211 258 R HA -0.203 4.136 4.340 -0.002 0.000 0.240 258 R C 1.819 178.120 176.300 0.002 0.000 1.144 258 R CA 1.453 57.546 56.100 -0.013 0.000 0.992 258 R CB -0.264 30.031 30.300 -0.009 0.000 0.869 258 R HN 0.669 nan 8.270 nan 0.000 0.462 259 E N 1.535 121.748 120.200 0.023 0.000 2.265 259 E HA -0.191 4.158 4.350 -0.002 0.000 0.196 259 E C 1.842 178.465 176.600 0.039 0.000 0.996 259 E CA 1.220 57.645 56.400 0.041 0.000 0.832 259 E CB -0.509 29.238 29.700 0.079 0.000 0.756 259 E HN 0.615 nan 8.360 nan 0.000 0.491 260 I N -1.451 119.132 120.570 0.020 0.000 3.001 260 I HA -0.082 4.087 4.170 -0.002 0.000 0.268 260 I C 2.017 178.133 176.117 -0.003 0.000 1.267 260 I CA 0.481 61.786 61.300 0.008 0.000 1.472 260 I CB -0.206 37.772 38.000 -0.037 0.000 1.089 260 I HN 0.005 nan 8.210 nan 0.000 0.468 261 L N 0.953 122.174 121.223 -0.003 0.000 2.141 261 L HA -0.023 4.316 4.340 -0.002 0.000 0.209 261 L C 1.492 178.364 176.870 0.003 0.000 1.094 261 L CA 0.940 55.778 54.840 -0.003 0.000 0.763 261 L CB -0.436 41.621 42.059 -0.003 0.000 0.908 261 L HN 0.207 nan 8.230 nan 0.000 0.437 262 R N 1.319 121.824 120.500 0.007 0.000 3.710 262 R HA 0.128 4.466 4.340 -0.002 0.000 0.201 262 R C -0.167 176.138 176.300 0.009 0.000 1.641 262 R CA -0.364 55.741 56.100 0.009 0.000 1.390 262 R CB -0.243 30.063 30.300 0.011 0.000 1.341 262 R HN 0.110 nan 8.270 nan 0.000 0.728 263 V N -0.454 119.463 119.914 0.006 0.000 3.178 263 V HA 0.045 4.164 4.120 -0.002 0.000 0.306 263 V C 0.269 176.366 176.094 0.005 0.000 1.107 263 V CA -0.569 61.733 62.300 0.005 0.000 1.195 263 V CB 0.627 32.452 31.823 0.002 0.000 0.993 263 V HN 0.381 nan 8.190 nan 0.000 0.493 264 N N 1.757 120.459 118.700 0.004 0.000 2.424 264 N HA 0.639 5.378 4.740 -0.002 0.000 0.271 264 N C -0.329 175.182 175.510 0.001 0.000 0.985 264 N CA -0.257 52.795 53.050 0.002 0.000 0.921 264 N CB 1.527 40.015 38.487 0.001 0.000 1.149 264 N HN 0.933 nan 8.380 nan 0.000 0.492 265 V N 0.000 119.915 119.914 0.002 0.000 2.409 265 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 265 V CA 0.000 62.302 62.300 0.003 0.000 1.235 265 V CB 0.000 31.826 31.823 0.005 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556