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 1qk4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASKPIEDYG KGKGRIEPMY IPDNTFYNAD DFLVPPHCKP YIDKILLPGG DATA SEQUENCE LVKDRVEKLA YDIHRTYFGE ELHIICILKG SRGFFNLLID YLATIQKYSG DATA SEQUENCE RESSVPPFFE HYVRLKSYQX XXXXGQLTVL SDDLSIFRDK HVLIVEDIVD DATA SEQUENCE TGFTLTEFGE RLKAVGPKSM RIATLVEKRT DRSNSLKGDF VGFSIEDVWI DATA SEQUENCE VGCCYDFNEM FRDFDHVAVL SDAARKKFE 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 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 A N 1.549 124.232 122.820 -0.229 0.000 1.930 2 A HA 0.054 4.381 4.320 0.011 0.000 0.217 2 A C 1.338 178.843 177.584 -0.131 0.000 1.175 2 A CA 1.574 53.379 52.037 -0.387 0.000 0.627 2 A CB -0.693 17.908 19.000 -0.664 0.000 0.815 2 A HN 0.628 nan 8.150 nan 0.000 0.443 3 S N -0.188 115.532 115.700 0.034 0.000 2.560 3 S HA 0.368 4.845 4.470 0.011 0.000 0.284 3 S C -0.279 174.370 174.600 0.082 0.000 1.327 3 S CA 0.199 58.490 58.200 0.151 0.000 1.055 3 S CB 0.640 63.907 63.200 0.111 0.000 0.868 3 S HN 0.536 nan 8.310 nan 0.000 0.506 4 K N 2.588 123.052 120.400 0.108 0.000 2.570 4 K HA 0.373 4.700 4.320 0.011 0.000 0.256 4 K C -3.269 173.375 176.600 0.073 0.000 0.939 4 K CA -1.595 54.735 56.287 0.071 0.000 0.833 4 K CB 1.372 33.914 32.500 0.070 0.000 1.318 4 K HN 0.430 nan 8.250 nan 0.000 0.433 5 P HA -0.015 nan 4.420 nan 0.000 0.262 5 P C 0.945 178.279 177.300 0.056 0.000 1.182 5 P CA -0.348 62.779 63.100 0.044 0.000 0.761 5 P CB 0.350 32.069 31.700 0.031 0.000 0.795 6 I N 2.631 123.227 120.570 0.044 0.000 2.335 6 I HA -0.223 3.954 4.170 0.011 0.000 0.251 6 I C 1.577 177.735 176.117 0.069 0.000 1.129 6 I CA 1.713 63.039 61.300 0.043 0.000 1.402 6 I CB -1.258 36.741 38.000 -0.002 0.000 1.069 6 I HN 0.465 nan 8.210 nan 0.000 0.424 7 E N 0.556 120.788 120.200 0.052 0.000 2.472 7 E HA -0.165 4.192 4.350 0.011 0.000 0.200 7 E C 1.044 177.685 176.600 0.069 0.000 1.046 7 E CA 0.691 57.126 56.400 0.058 0.000 0.871 7 E CB -0.288 29.432 29.700 0.034 0.000 0.806 7 E HN 0.406 nan 8.360 nan 0.000 0.533 8 D N -0.094 120.349 120.400 0.071 0.000 2.340 8 D HA -0.058 4.588 4.640 0.011 0.000 0.220 8 D C -0.343 175.996 176.300 0.064 0.000 1.039 8 D CA 0.023 54.052 54.000 0.048 0.000 0.866 8 D CB -0.249 40.567 40.800 0.027 0.000 0.913 8 D HN 0.237 nan 8.370 nan 0.000 0.523 9 Y N 1.335 121.632 120.300 -0.004 0.000 2.721 9 Y HA 0.221 4.778 4.550 0.010 0.000 0.329 9 Y C 1.567 177.466 175.900 -0.002 0.000 1.211 9 Y CA 1.116 59.214 58.100 -0.002 0.000 1.512 9 Y CB 0.274 38.727 38.460 -0.011 0.000 1.249 9 Y HN 0.201 nan 8.280 nan 0.000 0.549 10 G N 4.741 113.159 108.800 -0.637 0.000 2.176 10 G HA2 -0.297 3.670 3.960 0.011 0.000 0.253 10 G HA3 -0.297 3.670 3.960 0.011 0.000 0.253 10 G C 1.079 175.851 174.900 -0.215 0.000 0.979 10 G CA 0.405 45.201 45.100 -0.506 0.000 0.641 10 G HN 0.616 nan 8.290 nan 0.000 0.530 11 K N 0.261 120.574 120.400 -0.144 0.000 2.352 11 K HA 0.309 4.635 4.320 0.011 0.000 0.194 11 K C 1.816 178.365 176.600 -0.085 0.000 1.038 11 K CA 0.555 56.792 56.287 -0.084 0.000 1.023 11 K CB 0.204 32.675 32.500 -0.048 0.000 0.840 11 K HN 1.272 nan 8.250 nan 0.000 0.519 12 G N 3.430 112.163 108.800 -0.112 0.000 2.283 12 G HA2 -0.325 3.642 3.960 0.011 0.000 0.280 12 G HA3 -0.325 3.642 3.960 0.011 0.000 0.280 12 G C -0.084 174.759 174.900 -0.096 0.000 1.029 12 G CA 0.599 45.631 45.100 -0.114 0.000 0.840 12 G HN 0.321 nan 8.290 nan 0.000 0.505 13 K N 0.070 120.422 120.400 -0.081 0.000 2.416 13 K HA 0.439 4.765 4.320 0.011 0.000 0.283 13 K C 1.581 178.135 176.600 -0.077 0.000 1.037 13 K CA 0.642 56.891 56.287 -0.064 0.000 0.995 13 K CB -0.136 32.339 32.500 -0.043 0.000 0.938 13 K HN 1.407 nan 8.250 nan 0.000 0.475 14 G N 3.498 112.258 108.800 -0.066 0.000 2.153 14 G HA2 -0.342 3.625 3.960 0.011 0.000 0.252 14 G HA3 -0.342 3.625 3.960 0.011 0.000 0.252 14 G C 0.033 174.876 174.900 -0.095 0.000 0.994 14 G CA 0.811 45.870 45.100 -0.069 0.000 0.698 14 G HN 0.810 nan 8.290 nan 0.000 0.521 15 R N -0.501 119.932 120.500 -0.112 0.000 2.637 15 R HA 0.656 5.002 4.340 0.011 0.000 0.269 15 R C 0.118 176.370 176.300 -0.081 0.000 1.089 15 R CA -0.756 55.259 56.100 -0.142 0.000 1.177 15 R CB 0.832 31.036 30.300 -0.160 0.000 1.091 15 R HN 0.195 nan 8.270 nan 0.000 0.540 16 I N 2.125 122.658 120.570 -0.062 0.000 2.325 16 I HA 0.081 4.258 4.170 0.011 0.000 0.291 16 I C 0.453 176.558 176.117 -0.019 0.000 1.019 16 I CA -0.503 60.785 61.300 -0.020 0.000 1.302 16 I CB 1.297 39.306 38.000 0.017 0.000 1.401 16 I HN 0.533 nan 8.210 nan 0.000 0.485 17 E N 8.035 128.226 120.200 -0.016 0.000 2.437 17 E HA 0.107 4.463 4.350 0.011 0.000 0.263 17 E C -2.002 174.596 176.600 -0.002 0.000 1.030 17 E CA -1.229 55.167 56.400 -0.006 0.000 0.934 17 E CB 0.051 29.750 29.700 -0.001 0.000 0.943 17 E HN 0.350 nan 8.360 nan 0.000 0.444 18 P HA 0.054 nan 4.420 nan 0.000 0.274 18 P C 0.012 177.307 177.300 -0.009 0.000 1.256 18 P CA -0.405 62.678 63.100 -0.028 0.000 0.795 18 P CB 0.577 32.269 31.700 -0.014 0.000 1.038 19 M N 1.426 120.974 119.600 -0.087 0.000 2.239 19 M HA 0.065 4.551 4.480 0.011 0.000 0.348 19 M C -0.907 175.467 176.300 0.123 0.000 1.239 19 M CA -0.207 55.092 55.300 -0.001 0.000 1.114 19 M CB -0.138 32.421 32.600 -0.067 0.000 1.641 19 M HN 0.306 nan 8.290 nan 0.000 0.453 20 Y N 6.413 126.728 120.300 0.026 0.000 2.367 20 Y HA 0.366 4.923 4.550 0.011 0.000 0.342 20 Y C -0.792 175.126 175.900 0.030 0.000 0.979 20 Y CA -0.769 57.347 58.100 0.026 0.000 1.161 20 Y CB 0.529 38.990 38.460 0.002 0.000 1.155 20 Y HN 0.476 nan 8.280 nan 0.000 0.503 21 I N 9.613 129.970 120.570 -0.354 0.000 2.307 21 I HA 0.280 4.456 4.170 0.011 0.000 0.289 21 I C -2.300 173.533 176.117 -0.474 0.000 1.021 21 I CA -2.848 58.287 61.300 -0.275 0.000 1.224 21 I CB 0.683 38.541 38.000 -0.237 0.000 1.376 21 I HN 0.510 nan 8.210 nan 0.000 0.470 22 P HA 0.077 nan 4.420 nan 0.000 0.269 22 P C -0.426 176.758 177.300 -0.194 0.000 1.215 22 P CA -0.264 62.757 63.100 -0.133 0.000 0.780 22 P CB 0.536 32.263 31.700 0.045 0.000 0.898 23 D N 1.499 121.830 120.400 -0.115 0.000 2.474 23 D HA -0.085 4.561 4.640 0.011 0.000 0.232 23 D C 0.697 176.933 176.300 -0.107 0.000 1.177 23 D CA 0.745 54.682 54.000 -0.104 0.000 0.876 23 D CB -0.346 40.441 40.800 -0.022 0.000 1.208 23 D HN 0.387 nan 8.370 nan 0.000 0.464 24 N N 0.041 118.698 118.700 -0.071 0.000 2.708 24 N HA -0.185 4.562 4.740 0.011 0.000 0.251 24 N C -0.802 174.657 175.510 -0.085 0.000 1.017 24 N CA 0.828 53.914 53.050 0.059 0.000 0.742 24 N CB -1.249 37.308 38.487 0.117 0.000 0.943 24 N HN 0.286 nan 8.380 nan 0.000 0.539 25 T N 1.050 115.325 114.554 -0.465 0.000 2.821 25 T HA 0.635 4.992 4.350 0.011 0.000 0.307 25 T C -0.236 174.040 174.700 -0.707 0.000 1.034 25 T CA -0.213 61.633 62.100 -0.423 0.000 0.953 25 T CB 0.382 69.045 68.868 -0.343 0.000 0.968 25 T HN 0.105 nan 8.240 nan 0.000 0.462 26 F N 1.117 120.959 119.950 -0.179 0.000 2.626 26 F HA 0.548 5.081 4.527 0.010 0.000 0.311 26 F C -0.648 175.023 175.800 -0.215 0.000 1.088 26 F CA -1.344 56.573 58.000 -0.139 0.000 0.949 26 F CB 1.581 40.543 39.000 -0.063 0.000 1.322 26 F HN 0.391 nan 8.300 nan 0.000 0.461 27 Y N 0.543 120.971 120.300 0.214 0.000 2.403 27 Y HA 0.349 4.908 4.550 0.015 0.000 0.323 27 Y C 0.276 176.306 175.900 0.217 0.000 1.226 27 Y CA -0.889 57.342 58.100 0.218 0.000 1.235 27 Y CB 0.743 39.397 38.460 0.322 0.000 1.248 27 Y HN 0.370 nan 8.280 nan 0.000 0.489 28 N N 0.947 119.875 118.700 0.379 0.000 2.497 28 N HA 0.145 4.892 4.740 0.011 0.000 0.271 28 N C 0.598 176.291 175.510 0.305 0.000 1.142 28 N CA 0.255 53.450 53.050 0.243 0.000 0.965 28 N CB 1.666 40.251 38.487 0.162 0.000 1.077 28 N HN 0.896 nan 8.380 nan 0.000 0.462 29 A N 2.472 125.412 122.820 0.200 0.000 1.986 29 A HA -0.201 4.126 4.320 0.011 0.000 0.220 29 A C 1.364 179.105 177.584 0.263 0.000 1.171 29 A CA 1.415 53.587 52.037 0.225 0.000 0.640 29 A CB -0.157 18.901 19.000 0.097 0.000 0.811 29 A HN 0.564 nan 8.150 nan 0.000 0.451 30 D N 0.252 120.747 120.400 0.158 0.000 2.309 30 D HA -0.085 4.561 4.640 0.011 0.000 0.212 30 D C 0.622 176.969 176.300 0.078 0.000 0.968 30 D CA 0.995 55.057 54.000 0.103 0.000 0.882 30 D CB -0.259 40.574 40.800 0.055 0.000 0.918 30 D HN 0.411 nan 8.370 nan 0.000 0.503 31 D N -0.957 119.487 120.400 0.074 0.000 2.340 31 D HA 0.040 4.686 4.640 0.011 0.000 0.220 31 D C 0.168 176.202 176.300 -0.442 0.000 1.039 31 D CA 0.177 54.076 54.000 -0.167 0.000 0.866 31 D CB 0.152 40.813 40.800 -0.231 0.000 0.913 31 D HN 0.196 nan 8.370 nan 0.000 0.523 32 F N -0.208 119.722 119.950 -0.033 0.000 2.594 32 F HA 0.362 4.893 4.527 0.007 0.000 0.335 32 F C 0.039 175.867 175.800 0.047 0.000 1.058 32 F CA -1.523 56.444 58.000 -0.054 0.000 0.981 32 F CB 1.123 39.986 39.000 -0.228 0.000 1.289 32 F HN -0.345 nan 8.300 nan 0.000 0.490 33 L N 2.454 123.863 121.223 0.309 0.000 2.283 33 L HA 0.535 4.882 4.340 0.011 0.000 0.287 33 L C -0.926 176.153 176.870 0.348 0.000 1.073 33 L CA -0.242 54.749 54.840 0.253 0.000 0.822 33 L CB 0.357 42.536 42.059 0.200 0.000 1.186 33 L HN 0.316 nan 8.230 nan 0.000 0.436 34 V N 7.851 127.932 119.914 0.279 0.000 2.378 34 V HA 0.472 4.599 4.120 0.011 0.000 0.288 34 V C -1.897 174.284 176.094 0.146 0.000 1.016 34 V CA -1.407 61.070 62.300 0.295 0.000 0.840 34 V CB 1.274 33.197 31.823 0.167 0.000 0.994 34 V HN 0.734 nan 8.190 nan 0.000 0.431 35 P HA 0.209 nan 4.420 nan 0.000 0.269 35 P C -2.334 174.967 177.300 0.002 0.000 1.215 35 P CA -1.442 61.715 63.100 0.094 0.000 0.780 35 P CB 0.468 32.263 31.700 0.159 0.000 0.898 36 P HA -0.221 nan 4.420 nan 0.000 0.216 36 P C 1.516 178.878 177.300 0.104 0.000 1.154 36 P CA 1.706 64.856 63.100 0.083 0.000 0.865 36 P CB -0.530 31.242 31.700 0.119 0.000 0.789 37 H N -2.183 116.950 119.070 0.105 0.000 2.521 37 H HA 0.034 4.596 4.556 0.009 0.000 0.286 37 H C 1.090 176.575 175.328 0.262 0.000 1.034 37 H CA 1.118 57.263 56.048 0.162 0.000 1.278 37 H CB -1.170 28.661 29.762 0.114 0.000 1.386 37 H HN 0.183 nan 8.280 nan 0.000 0.567 38 C N 0.328 119.503 119.300 -0.209 0.000 2.820 38 C HA 0.164 4.631 4.460 0.011 0.000 0.323 38 C C 2.696 177.630 174.990 -0.093 0.000 1.279 38 C CA -0.229 58.746 59.018 -0.072 0.000 1.790 38 C CB 0.137 27.572 27.740 -0.509 0.000 2.328 38 C HN 0.475 nan 8.230 nan 0.000 0.579 39 K N 1.585 121.900 120.400 -0.142 0.000 2.059 39 K HA -0.208 4.118 4.320 0.011 0.000 0.212 39 K C -0.824 175.647 176.600 -0.215 0.000 1.050 39 K CA 1.962 58.162 56.287 -0.145 0.000 0.927 39 K CB -0.913 31.538 32.500 -0.082 0.000 0.714 39 K HN 0.346 nan 8.250 nan 0.000 0.447 40 P HA -0.134 nan 4.420 nan 0.000 0.220 40 P C 0.352 177.331 177.300 -0.535 0.000 1.148 40 P CA 1.302 64.060 63.100 -0.570 0.000 0.803 40 P CB 0.030 31.117 31.700 -1.021 0.000 0.782 41 Y N -2.048 118.266 120.300 0.023 0.000 2.462 41 Y HA 0.179 4.734 4.550 0.010 0.000 0.261 41 Y C 0.940 176.735 175.900 -0.176 0.000 1.146 41 Y CA -0.556 57.539 58.100 -0.008 0.000 1.283 41 Y CB 0.290 38.858 38.460 0.180 0.000 1.090 41 Y HN -0.170 nan 8.280 nan 0.000 0.526 42 I N 1.003 121.505 120.570 -0.114 0.000 2.378 42 I HA 0.163 4.339 4.170 0.011 0.000 0.291 42 I C -0.218 175.833 176.117 -0.111 0.000 0.992 42 I CA -0.283 60.908 61.300 -0.181 0.000 1.154 42 I CB 1.637 39.452 38.000 -0.308 0.000 1.315 42 I HN 0.191 nan 8.210 nan 0.000 0.448 43 D N 3.966 124.303 120.400 -0.104 0.000 2.626 43 D HA 0.145 4.791 4.640 0.011 0.000 0.274 43 D C 0.234 176.493 176.300 -0.068 0.000 1.045 43 D CA 0.726 54.676 54.000 -0.082 0.000 0.925 43 D CB 1.148 41.883 40.800 -0.108 0.000 1.260 43 D HN 0.446 nan 8.370 nan 0.000 0.490 44 K N 1.097 121.423 120.400 -0.124 0.000 2.345 44 K HA 0.426 4.753 4.320 0.011 0.000 0.255 44 K C -0.685 175.934 176.600 0.031 0.000 0.934 44 K CA -0.746 55.475 56.287 -0.109 0.000 0.801 44 K CB 2.848 35.038 32.500 -0.516 0.000 1.137 44 K HN -0.163 nan 8.250 nan 0.000 0.424 45 I N 4.238 124.893 120.570 0.141 0.000 2.321 45 I HA 0.061 4.237 4.170 0.011 0.000 0.291 45 I C 1.053 177.323 176.117 0.256 0.000 0.998 45 I CA -0.377 60.976 61.300 0.089 0.000 1.227 45 I CB 1.155 39.020 38.000 -0.224 0.000 1.368 45 I HN 0.638 nan 8.210 nan 0.000 0.466 46 L N 8.253 129.586 121.223 0.183 0.000 2.084 46 L HA 0.207 4.553 4.340 0.011 0.000 0.202 46 L C 0.391 177.226 176.870 -0.059 0.000 1.074 46 L CA 1.798 56.663 54.840 0.041 0.000 0.757 46 L CB 0.223 42.250 42.059 -0.055 0.000 0.918 46 L HN 0.442 nan 8.230 nan 0.000 0.444 47 L N 0.763 121.903 121.223 -0.137 0.000 2.415 47 L HA 0.430 4.776 4.340 0.011 0.000 0.268 47 L C -2.357 174.405 176.870 -0.179 0.000 0.984 47 L CA -1.957 52.751 54.840 -0.220 0.000 0.853 47 L CB 1.339 43.110 42.059 -0.481 0.000 1.215 47 L HN -0.102 nan 8.230 nan 0.000 0.419 48 P HA -0.023 nan 4.420 nan 0.000 0.265 48 P C 0.946 178.266 177.300 0.033 0.000 1.187 48 P CA 0.270 63.277 63.100 -0.155 0.000 0.766 48 P CB 0.985 32.603 31.700 -0.137 0.000 0.820 49 G N 2.904 111.813 108.800 0.183 0.000 2.442 49 G HA2 -0.245 3.721 3.960 0.011 0.000 0.219 49 G HA3 -0.245 3.721 3.960 0.011 0.000 0.219 49 G C 1.721 176.643 174.900 0.038 0.000 1.141 49 G CA 0.957 46.032 45.100 -0.041 0.000 0.763 49 G HN 0.629 nan 8.290 nan 0.000 0.554 50 G N 0.682 109.537 108.800 0.092 0.000 2.408 50 G HA2 -0.104 3.863 3.960 0.011 0.000 0.217 50 G HA3 -0.104 3.863 3.960 0.011 0.000 0.217 50 G C 1.728 176.689 174.900 0.101 0.000 1.150 50 G CA 0.999 46.154 45.100 0.091 0.000 0.776 50 G HN 0.430 nan 8.290 nan 0.000 0.542 51 L N 0.952 122.234 121.223 0.097 0.000 2.046 51 L HA -0.010 4.337 4.340 0.011 0.000 0.208 51 L C 2.874 179.896 176.870 0.253 0.000 1.077 51 L CA 1.429 56.357 54.840 0.146 0.000 0.747 51 L CB -0.615 41.517 42.059 0.123 0.000 0.896 51 L HN 0.070 nan 8.230 nan 0.000 0.432 52 V N 0.074 120.111 119.914 0.204 0.000 2.252 52 V HA -0.385 3.742 4.120 0.011 0.000 0.249 52 V C 2.641 178.877 176.094 0.236 0.000 1.056 52 V CA 2.439 64.903 62.300 0.273 0.000 1.022 52 V CB -0.741 31.157 31.823 0.126 0.000 0.641 52 V HN 0.499 nan 8.190 nan 0.000 0.445 53 K N -0.448 120.060 120.400 0.180 0.000 2.097 53 K HA -0.176 4.151 4.320 0.011 0.000 0.206 53 K C 1.909 178.604 176.600 0.159 0.000 1.049 53 K CA 1.598 58.012 56.287 0.213 0.000 0.933 53 K CB -0.320 32.298 32.500 0.196 0.000 0.717 53 K HN 0.474 nan 8.250 nan 0.000 0.442 54 D N 0.429 120.897 120.400 0.113 0.000 2.117 54 D HA -0.148 4.498 4.640 0.011 0.000 0.197 54 D C 1.968 178.254 176.300 -0.024 0.000 0.987 54 D CA 1.091 55.113 54.000 0.037 0.000 0.829 54 D CB -0.034 40.797 40.800 0.053 0.000 0.961 54 D HN 0.003 nan 8.370 nan 0.000 0.460 55 R N 0.704 121.217 120.500 0.021 0.000 2.090 55 R HA -0.035 4.311 4.340 0.011 0.000 0.228 55 R C 2.079 178.340 176.300 -0.065 0.000 1.110 55 R CA 0.667 56.713 56.100 -0.089 0.000 0.973 55 R CB -0.626 29.522 30.300 -0.254 0.000 0.869 55 R HN 0.012 nan 8.270 nan 0.000 0.440 56 V N 0.941 120.878 119.914 0.039 0.000 2.490 56 V HA -0.189 3.938 4.120 0.011 0.000 0.250 56 V C 2.270 178.285 176.094 -0.133 0.000 1.061 56 V CA 2.097 64.466 62.300 0.116 0.000 1.064 56 V CB -0.542 31.481 31.823 0.334 0.000 0.670 56 V HN 0.487 nan 8.190 nan 0.000 0.461 57 E N 0.554 120.479 120.200 -0.459 0.000 2.077 57 E HA -0.316 4.041 4.350 0.011 0.000 0.193 57 E C 2.229 178.619 176.600 -0.349 0.000 0.989 57 E CA 1.635 57.490 56.400 -0.907 0.000 0.800 57 E CB -0.029 29.168 29.700 -0.840 0.000 0.746 57 E HN 0.435 nan 8.360 nan 0.000 0.452 58 K N 0.911 121.197 120.400 -0.190 0.000 2.026 58 K HA -0.110 4.217 4.320 0.011 0.000 0.208 58 K C 2.127 178.740 176.600 0.022 0.000 1.048 58 K CA 1.294 57.545 56.287 -0.060 0.000 0.929 58 K CB -0.544 31.922 32.500 -0.058 0.000 0.713 58 K HN 0.201 nan 8.250 nan 0.000 0.439 59 L N 0.147 121.377 121.223 0.011 0.000 2.012 59 L HA -0.196 4.151 4.340 0.011 0.000 0.210 59 L C 2.509 179.378 176.870 -0.001 0.000 1.073 59 L CA 1.514 56.396 54.840 0.069 0.000 0.748 59 L CB -0.855 41.291 42.059 0.145 0.000 0.891 59 L HN 0.270 nan 8.230 nan 0.000 0.431 60 A N -0.726 122.079 122.820 -0.026 0.000 1.908 60 A HA -0.296 4.030 4.320 0.011 0.000 0.218 60 A C 2.214 179.815 177.584 0.027 0.000 1.181 60 A CA 1.747 53.762 52.037 -0.036 0.000 0.627 60 A CB -0.947 18.051 19.000 -0.004 0.000 0.818 60 A HN 0.474 nan 8.150 nan 0.000 0.445 61 Y N 1.157 121.419 120.300 -0.064 0.000 2.181 61 Y HA -0.211 4.345 4.550 0.010 0.000 0.288 61 Y C 1.887 177.824 175.900 0.060 0.000 1.146 61 Y CA 1.961 60.059 58.100 -0.004 0.000 1.164 61 Y CB -0.141 38.294 38.460 -0.041 0.000 0.982 61 Y HN 0.375 nan 8.280 nan 0.000 0.515 62 D N 0.085 120.542 120.400 0.096 0.000 2.117 62 D HA -0.193 4.454 4.640 0.011 0.000 0.197 62 D C 2.284 178.572 176.300 -0.019 0.000 0.987 62 D CA 1.823 55.876 54.000 0.088 0.000 0.829 62 D CB -0.374 40.579 40.800 0.254 0.000 0.961 62 D HN 0.434 nan 8.370 nan 0.000 0.460 63 I N 0.253 120.689 120.570 -0.223 0.000 2.315 63 I HA -0.263 3.913 4.170 0.011 0.000 0.248 63 I C 2.370 178.479 176.117 -0.014 0.000 1.117 63 I CA 0.958 62.053 61.300 -0.341 0.000 1.404 63 I CB -0.212 37.494 38.000 -0.489 0.000 1.071 63 I HN 0.047 nan 8.210 nan 0.000 0.419 64 H N 1.363 120.366 119.070 -0.111 0.000 2.353 64 H HA -0.114 4.451 4.556 0.015 0.000 0.300 64 H C 2.378 177.670 175.328 -0.060 0.000 1.090 64 H CA 1.772 57.783 56.048 -0.061 0.000 1.327 64 H CB 0.081 29.755 29.762 -0.147 0.000 1.383 64 H HN 0.112 nan 8.280 nan 0.000 0.508 65 R N -0.724 119.656 120.500 -0.199 0.000 2.075 65 R HA -0.075 4.272 4.340 0.011 0.000 0.232 65 R C 2.328 178.539 176.300 -0.148 0.000 1.126 65 R CA 1.657 57.621 56.100 -0.227 0.000 0.963 65 R CB -0.400 29.775 30.300 -0.208 0.000 0.858 65 R HN 0.350 nan 8.270 nan 0.000 0.435 66 T N 0.255 114.724 114.554 -0.142 0.000 2.684 66 T HA -0.162 4.194 4.350 0.011 0.000 0.267 66 T C 1.078 175.532 174.700 -0.410 0.000 1.036 66 T CA 1.463 63.392 62.100 -0.286 0.000 1.148 66 T CB -0.219 68.446 68.868 -0.340 0.000 0.863 66 T HN 0.326 nan 8.240 nan 0.000 0.436 67 Y N -0.138 120.111 120.300 -0.084 0.000 2.524 67 Y HA 0.386 4.942 4.550 0.010 0.000 0.266 67 Y C 0.388 176.190 175.900 -0.162 0.000 1.180 67 Y CA -1.467 56.555 58.100 -0.129 0.000 1.244 67 Y CB -0.273 38.122 38.460 -0.108 0.000 1.125 67 Y HN 0.111 nan 8.280 nan 0.000 0.524 68 F N 1.794 121.635 119.950 -0.183 0.000 2.612 68 F HA 0.263 4.796 4.527 0.009 0.000 0.389 68 F C 1.315 177.048 175.800 -0.112 0.000 1.055 68 F CA 0.957 58.809 58.000 -0.247 0.000 1.232 68 F CB 0.286 39.083 39.000 -0.338 0.000 1.044 68 F HN 0.353 nan 8.300 nan 0.000 0.560 69 G N 3.575 111.652 108.800 -1.206 0.000 2.160 69 G HA2 -0.232 3.735 3.960 0.011 0.000 0.251 69 G HA3 -0.232 3.735 3.960 0.011 0.000 0.251 69 G C -0.157 174.553 174.900 -0.316 0.000 1.008 69 G CA 0.256 44.852 45.100 -0.840 0.000 0.724 69 G HN 0.662 nan 8.290 nan 0.000 0.514 70 E N -0.239 119.853 120.200 -0.181 0.000 2.312 70 E HA 0.396 4.753 4.350 0.011 0.000 0.267 70 E C -0.159 176.474 176.600 0.054 0.000 0.894 70 E CA -0.868 55.530 56.400 -0.004 0.000 0.773 70 E CB 1.615 31.326 29.700 0.018 0.000 1.241 70 E HN 0.436 nan 8.360 nan 0.000 0.432 71 E N 1.802 122.103 120.200 0.169 0.000 2.324 71 E HA 0.208 4.565 4.350 0.011 0.000 0.271 71 E C -1.061 175.670 176.600 0.219 0.000 1.028 71 E CA -0.370 56.159 56.400 0.216 0.000 0.890 71 E CB 0.476 30.362 29.700 0.310 0.000 1.004 71 E HN 0.147 nan 8.360 nan 0.000 0.431 72 L N 6.140 127.393 121.223 0.049 0.000 2.372 72 L HA 0.304 4.651 4.340 0.011 0.000 0.274 72 L C -1.546 175.289 176.870 -0.057 0.000 0.988 72 L CA -0.504 54.296 54.840 -0.067 0.000 0.833 72 L CB 1.517 43.382 42.059 -0.324 0.000 1.236 72 L HN 0.597 nan 8.230 nan 0.000 0.410 73 H N 6.381 125.580 119.070 0.216 0.000 2.597 73 H HA 0.403 4.967 4.556 0.012 0.000 0.303 73 H C -0.755 174.732 175.328 0.264 0.000 1.057 73 H CA -0.257 56.032 56.048 0.401 0.000 1.261 73 H CB 2.039 32.078 29.762 0.462 0.000 1.397 73 H HN 0.624 nan 8.280 nan 0.000 0.461 74 I N 5.070 125.838 120.570 0.331 0.000 2.404 74 I HA 0.306 4.483 4.170 0.011 0.000 0.293 74 I C -0.706 175.570 176.117 0.265 0.000 0.992 74 I CA -0.750 60.668 61.300 0.197 0.000 1.149 74 I CB 0.932 38.946 38.000 0.023 0.000 1.315 74 I HN 0.440 nan 8.210 nan 0.000 0.446 75 I N 7.756 128.404 120.570 0.131 0.000 2.362 75 I HA 0.245 4.421 4.170 0.011 0.000 0.289 75 I C -0.375 175.630 176.117 -0.186 0.000 0.994 75 I CA -0.599 60.695 61.300 -0.010 0.000 1.158 75 I CB 1.449 39.440 38.000 -0.016 0.000 1.315 75 I HN 0.560 nan 8.210 nan 0.000 0.451 76 C N 8.294 127.216 119.300 -0.631 0.000 2.394 76 C HA 0.412 4.879 4.460 0.011 0.000 0.362 76 C C 0.298 175.097 174.990 -0.318 0.000 1.268 76 C CA -0.594 57.963 59.018 -0.767 0.000 1.828 76 C CB -0.607 26.165 27.740 -1.613 0.000 2.442 76 C HN 0.507 nan 8.230 nan 0.000 0.549 77 I N 8.364 128.831 120.570 -0.171 0.000 2.308 77 I HA 0.237 4.414 4.170 0.011 0.000 0.293 77 I C 0.551 176.624 176.117 -0.074 0.000 1.078 77 I CA -0.005 61.219 61.300 -0.127 0.000 1.292 77 I CB 0.027 37.970 38.000 -0.095 0.000 1.423 77 I HN 0.624 nan 8.210 nan 0.000 0.493 78 L N 6.665 127.851 121.223 -0.061 0.000 2.453 78 L HA 0.212 4.559 4.340 0.011 0.000 0.261 78 L C 1.617 178.474 176.870 -0.022 0.000 1.179 78 L CA -0.222 54.601 54.840 -0.028 0.000 0.813 78 L CB 0.853 42.904 42.059 -0.013 0.000 1.110 78 L HN 0.534 nan 8.230 nan 0.000 0.466 79 K N 1.495 121.890 120.400 -0.008 0.000 2.211 79 K HA 0.015 4.341 4.320 0.011 0.000 0.201 79 K C 1.885 178.483 176.600 -0.003 0.000 1.052 79 K CA 0.859 57.143 56.287 -0.006 0.000 0.973 79 K CB -0.052 32.448 32.500 -0.000 0.000 0.766 79 K HN 0.924 nan 8.250 nan 0.000 0.466 80 G N 1.456 110.259 108.800 0.004 0.000 2.469 80 G HA2 -0.262 3.705 3.960 0.011 0.000 0.219 80 G HA3 -0.262 3.705 3.960 0.011 0.000 0.219 80 G C 1.427 176.311 174.900 -0.027 0.000 1.150 80 G CA 1.052 46.144 45.100 -0.013 0.000 0.763 80 G HN 0.197 nan 8.290 nan 0.000 0.561 81 S N 0.122 115.837 115.700 0.026 0.000 2.555 81 S HA 0.044 4.520 4.470 0.011 0.000 0.230 81 S C 2.152 176.823 174.600 0.119 0.000 0.978 81 S CA 0.238 58.499 58.200 0.101 0.000 0.934 81 S CB -0.085 63.174 63.200 0.098 0.000 0.766 81 S HN 0.390 nan 8.310 nan 0.000 0.533 82 R N 1.705 122.244 120.500 0.065 0.000 2.162 82 R HA -0.217 4.129 4.340 0.011 0.000 0.245 82 R C 2.285 178.667 176.300 0.135 0.000 1.129 82 R CA 2.249 58.406 56.100 0.094 0.000 0.940 82 R CB -1.285 29.039 30.300 0.040 0.000 0.875 82 R HN 0.483 nan 8.270 nan 0.000 0.437 83 G N 0.023 108.873 108.800 0.082 0.000 2.421 83 G HA2 -0.295 3.672 3.960 0.011 0.000 0.216 83 G HA3 -0.295 3.672 3.960 0.011 0.000 0.216 83 G C 1.376 176.369 174.900 0.156 0.000 1.171 83 G CA 0.659 45.805 45.100 0.077 0.000 0.775 83 G HN 0.435 nan 8.290 nan 0.000 0.543 84 F N 1.114 121.073 119.950 0.014 0.000 2.102 84 F HA 0.049 4.580 4.527 0.008 0.000 0.298 84 F C 2.147 177.986 175.800 0.066 0.000 1.105 84 F CA 0.845 58.872 58.000 0.044 0.000 1.239 84 F CB -0.828 38.200 39.000 0.047 0.000 0.991 84 F HN 0.149 nan 8.300 nan 0.000 0.474 85 F N 1.515 121.344 119.950 -0.202 0.000 2.095 85 F HA -0.221 4.314 4.527 0.014 0.000 0.298 85 F C 2.151 177.802 175.800 -0.248 0.000 1.104 85 F CA 2.427 60.224 58.000 -0.339 0.000 1.232 85 F CB -0.952 37.929 39.000 -0.197 0.000 0.987 85 F HN 0.061 nan 8.300 nan 0.000 0.475 86 N N 0.301 119.007 118.700 0.010 0.000 2.166 86 N HA -0.175 4.572 4.740 0.011 0.000 0.186 86 N C 1.969 177.369 175.510 -0.183 0.000 1.019 86 N CA 1.271 54.269 53.050 -0.088 0.000 0.856 86 N CB -0.229 38.281 38.487 0.039 0.000 0.993 86 N HN 0.316 nan 8.380 nan 0.000 0.426 87 L N 0.472 121.635 121.223 -0.101 0.000 2.017 87 L HA -0.162 4.185 4.340 0.011 0.000 0.208 87 L C 2.318 179.129 176.870 -0.098 0.000 1.073 87 L CA 0.685 55.475 54.840 -0.083 0.000 0.745 87 L CB -0.324 41.806 42.059 0.118 0.000 0.894 87 L HN 0.232 nan 8.230 nan 0.000 0.432 88 L N 0.615 121.731 121.223 -0.179 0.000 2.012 88 L HA -0.224 4.123 4.340 0.011 0.000 0.210 88 L C 2.359 179.011 176.870 -0.363 0.000 1.073 88 L CA 1.953 56.645 54.840 -0.246 0.000 0.748 88 L CB -0.452 41.272 42.059 -0.559 0.000 0.891 88 L HN 0.299 nan 8.230 nan 0.000 0.431 89 I N -4.132 116.040 120.570 -0.664 0.000 2.439 89 I HA -0.138 4.038 4.170 0.011 0.000 0.251 89 I C 1.771 177.696 176.117 -0.320 0.000 1.139 89 I CA 1.309 62.137 61.300 -0.787 0.000 1.438 89 I CB -0.782 36.337 38.000 -1.468 0.000 1.085 89 I HN 0.125 nan 8.210 nan 0.000 0.427 90 D N 1.161 121.394 120.400 -0.278 0.000 2.097 90 D HA -0.170 4.476 4.640 0.011 0.000 0.195 90 D C 2.131 178.313 176.300 -0.197 0.000 0.989 90 D CA 1.764 55.632 54.000 -0.220 0.000 0.827 90 D CB -0.448 40.182 40.800 -0.284 0.000 0.966 90 D HN 0.536 nan 8.370 nan 0.000 0.456 91 Y N 0.668 120.899 120.300 -0.115 0.000 2.200 91 Y HA -0.085 4.477 4.550 0.019 0.000 0.290 91 Y C 2.485 178.333 175.900 -0.086 0.000 1.137 91 Y CA 0.368 58.415 58.100 -0.089 0.000 1.163 91 Y CB -0.150 38.273 38.460 -0.061 0.000 0.988 91 Y HN -0.072 nan 8.280 nan 0.000 0.518 92 L N -0.745 120.519 121.223 0.067 0.000 2.042 92 L HA -0.286 4.061 4.340 0.011 0.000 0.210 92 L C 2.709 179.619 176.870 0.067 0.000 1.076 92 L CA 1.156 56.036 54.840 0.067 0.000 0.749 92 L CB -0.779 41.316 42.059 0.060 0.000 0.893 92 L HN 0.246 nan 8.230 nan 0.000 0.432 93 A N -0.598 122.262 122.820 0.068 0.000 1.902 93 A HA -0.184 4.143 4.320 0.011 0.000 0.217 93 A C 2.349 179.862 177.584 -0.118 0.000 1.181 93 A CA 2.265 54.297 52.037 -0.009 0.000 0.623 93 A CB -0.856 18.144 19.000 -0.001 0.000 0.818 93 A HN 0.393 nan 8.150 nan 0.000 0.443 94 T N 0.208 114.668 114.554 -0.158 0.000 2.821 94 T HA -0.045 4.312 4.350 0.011 0.000 0.267 94 T C 1.784 176.271 174.700 -0.355 0.000 1.046 94 T CA 1.407 63.299 62.100 -0.346 0.000 1.139 94 T CB -0.369 68.329 68.868 -0.283 0.000 0.871 94 T HN 0.407 nan 8.240 nan 0.000 0.454 95 I N 0.975 121.455 120.570 -0.151 0.000 2.179 95 I HA -0.217 3.959 4.170 0.011 0.000 0.242 95 I C 2.863 178.876 176.117 -0.173 0.000 1.088 95 I CA 1.359 62.568 61.300 -0.152 0.000 1.357 95 I CB -0.357 37.529 38.000 -0.190 0.000 1.051 95 I HN 0.271 nan 8.210 nan 0.000 0.409 96 Q N 1.318 121.057 119.800 -0.103 0.000 2.084 96 Q HA -0.295 4.052 4.340 0.011 0.000 0.202 96 Q C 2.262 178.270 176.000 0.012 0.000 0.978 96 Q CA 1.920 57.743 55.803 0.033 0.000 0.844 96 Q CB -0.055 28.724 28.738 0.069 0.000 0.898 96 Q HN 0.337 nan 8.270 nan 0.000 0.426 97 K N -0.588 119.761 120.400 -0.086 0.000 2.103 97 K HA -0.178 4.148 4.320 0.011 0.000 0.207 97 K C 1.400 178.060 176.600 0.100 0.000 1.048 97 K CA 1.555 57.805 56.287 -0.062 0.000 0.930 97 K CB -0.148 32.221 32.500 -0.218 0.000 0.716 97 K HN 0.427 nan 8.250 nan 0.000 0.444 98 Y N 1.062 121.367 120.300 0.009 0.000 2.482 98 Y HA 0.046 4.592 4.550 -0.007 0.000 0.270 98 Y C 0.844 176.752 175.900 0.013 0.000 1.152 98 Y CA -0.659 57.446 58.100 0.009 0.000 1.292 98 Y CB 0.438 38.901 38.460 0.004 0.000 1.070 98 Y HN 0.065 nan 8.280 nan 0.000 0.528 99 S N 0.440 116.233 115.700 0.155 0.000 2.560 99 S HA 0.043 4.520 4.470 0.011 0.000 0.284 99 S C 1.374 176.039 174.600 0.108 0.000 1.327 99 S CA -0.029 58.241 58.200 0.117 0.000 1.055 99 S CB 1.510 64.796 63.200 0.143 0.000 0.868 99 S HN 0.423 nan 8.310 nan 0.000 0.506 100 G N 1.555 110.400 108.800 0.074 0.000 2.744 100 G HA2 0.023 3.990 3.960 0.011 0.000 0.211 100 G HA3 0.023 3.990 3.960 0.011 0.000 0.211 100 G C 0.612 175.540 174.900 0.047 0.000 1.143 100 G CA -0.285 44.846 45.100 0.052 0.000 0.788 100 G HN 0.752 nan 8.290 nan 0.000 0.534 101 R N 1.054 121.584 120.500 0.050 0.000 2.358 101 R HA 0.273 4.619 4.340 0.011 0.000 0.309 101 R C -0.205 176.210 176.300 0.192 0.000 1.026 101 R CA -0.427 55.705 56.100 0.054 0.000 0.909 101 R CB 0.599 30.834 30.300 -0.107 0.000 1.153 101 R HN 0.463 nan 8.270 nan 0.000 0.515 102 E N 2.247 122.562 120.200 0.192 0.000 2.314 102 E HA 0.325 4.681 4.350 0.011 0.000 0.262 102 E C -1.085 175.637 176.600 0.204 0.000 1.093 102 E CA -0.672 55.846 56.400 0.197 0.000 0.908 102 E CB 1.730 31.497 29.700 0.112 0.000 1.091 102 E HN 0.302 nan 8.360 nan 0.000 0.425 103 S N 0.104 115.871 115.700 0.112 0.000 2.546 103 S HA 0.201 4.678 4.470 0.011 0.000 0.274 103 S C 0.025 174.609 174.600 -0.027 0.000 1.121 103 S CA -0.198 57.999 58.200 -0.004 0.000 0.887 103 S CB 1.527 64.640 63.200 -0.145 0.000 1.094 103 S HN 0.616 nan 8.310 nan 0.000 0.474 104 S N 2.151 117.827 115.700 -0.041 0.000 2.593 104 S HA 0.249 4.725 4.470 0.011 0.000 0.217 104 S C 0.228 174.798 174.600 -0.050 0.000 0.966 104 S CA -0.175 58.005 58.200 -0.033 0.000 0.914 104 S CB -0.190 63.000 63.200 -0.016 0.000 0.776 104 S HN 0.488 nan 8.310 nan 0.000 0.523 105 V N 3.689 123.552 119.914 -0.084 0.000 2.439 105 V HA 0.419 4.545 4.120 0.011 0.000 0.282 105 V C -2.267 173.724 176.094 -0.172 0.000 1.039 105 V CA -2.093 60.151 62.300 -0.093 0.000 0.913 105 V CB 1.053 32.814 31.823 -0.103 0.000 0.983 105 V HN 0.223 nan 8.190 nan 0.000 0.460 106 P HA 0.102 nan 4.420 nan 0.000 0.268 106 P C -1.870 175.145 177.300 -0.476 0.000 1.208 106 P CA -1.009 61.816 63.100 -0.459 0.000 0.777 106 P CB 0.048 31.283 31.700 -0.775 0.000 0.875 107 P HA -0.065 nan 4.420 nan 0.000 0.222 107 P C -0.107 177.067 177.300 -0.209 0.000 1.147 107 P CA 1.487 64.434 63.100 -0.256 0.000 0.790 107 P CB -0.176 31.447 31.700 -0.127 0.000 0.780 108 F N -3.657 116.028 119.950 -0.441 0.000 2.900 108 F HA 0.603 5.134 4.527 0.007 0.000 0.321 108 F C -1.935 173.428 175.800 -0.729 0.000 1.160 108 F CA -1.979 55.749 58.000 -0.453 0.000 0.890 108 F CB 0.133 38.941 39.000 -0.321 0.000 1.334 108 F HN -0.390 nan 8.300 nan 0.000 0.459 109 F N 1.408 121.342 119.950 -0.027 0.000 2.499 109 F HA 0.401 4.937 4.527 0.014 0.000 0.333 109 F C -0.189 175.586 175.800 -0.041 0.000 1.138 109 F CA -0.693 57.240 58.000 -0.112 0.000 0.945 109 F CB 1.927 40.755 39.000 -0.287 0.000 1.181 109 F HN 0.651 nan 8.300 nan 0.000 0.435 110 E N 3.903 124.178 120.200 0.126 0.000 2.313 110 E HA 0.420 4.776 4.350 0.011 0.000 0.272 110 E C -1.180 175.100 176.600 -0.533 0.000 1.038 110 E CA -0.534 55.849 56.400 -0.028 0.000 0.863 110 E CB 1.385 31.201 29.700 0.194 0.000 1.060 110 E HN 0.580 nan 8.360 nan 0.000 0.402 111 H N 1.483 120.477 119.070 -0.126 0.000 2.961 111 H HA 0.306 4.869 4.556 0.012 0.000 0.371 111 H C -1.351 173.628 175.328 -0.582 0.000 1.190 111 H CA -0.666 55.317 56.048 -0.109 0.000 1.138 111 H CB 1.323 31.247 29.762 0.270 0.000 1.816 111 H HN 0.552 nan 8.280 nan 0.000 0.551 112 Y N 0.395 120.776 120.300 0.135 0.000 2.442 112 Y HA 0.432 4.987 4.550 0.009 0.000 0.344 112 Y C 0.100 176.003 175.900 0.006 0.000 0.976 112 Y CA -0.936 57.143 58.100 -0.034 0.000 1.040 112 Y CB 2.365 40.784 38.460 -0.069 0.000 1.228 112 Y HN 0.440 nan 8.280 nan 0.000 0.451 113 V N 0.557 120.501 119.914 0.051 0.000 3.007 113 V HA 0.846 4.972 4.120 0.011 0.000 0.311 113 V C -1.329 174.727 176.094 -0.063 0.000 1.120 113 V CA -1.167 61.124 62.300 -0.015 0.000 0.980 113 V CB 2.239 33.979 31.823 -0.139 0.000 1.033 113 V HN 0.751 nan 8.190 nan 0.000 0.429 114 R N 2.908 123.372 120.500 -0.060 0.000 2.409 114 R HA 0.777 5.123 4.340 0.011 0.000 0.313 114 R C -1.782 174.473 176.300 -0.075 0.000 0.953 114 R CA -0.480 55.590 56.100 -0.050 0.000 0.849 114 R CB 1.252 31.546 30.300 -0.011 0.000 1.171 114 R HN 0.966 nan 8.270 nan 0.000 0.458 115 L N 4.469 125.637 121.223 -0.091 0.000 2.329 115 L HA 0.558 4.905 4.340 0.011 0.000 0.279 115 L C -0.312 176.548 176.870 -0.016 0.000 1.014 115 L CA -0.876 53.916 54.840 -0.080 0.000 0.814 115 L CB 2.126 44.090 42.059 -0.160 0.000 1.257 115 L HN 0.599 nan 8.230 nan 0.000 0.424 116 K N 2.176 122.595 120.400 0.031 0.000 2.507 116 K HA 0.392 4.719 4.320 0.011 0.000 0.253 116 K C -0.910 175.696 176.600 0.010 0.000 0.969 116 K CA -0.277 56.014 56.287 0.007 0.000 0.908 116 K CB 2.068 34.624 32.500 0.093 0.000 1.127 116 K HN 0.376 nan 8.250 nan 0.000 0.437 117 S N 1.946 117.583 115.700 -0.104 0.000 2.508 117 S HA 0.443 4.919 4.470 0.011 0.000 0.284 117 S C -1.236 173.203 174.600 -0.268 0.000 1.192 117 S CA -0.454 57.764 58.200 0.030 0.000 1.070 117 S CB 0.320 63.627 63.200 0.178 0.000 1.004 117 S HN 0.382 nan 8.310 nan 0.000 0.493 118 Y N 2.309 122.668 120.300 0.099 0.000 2.594 118 Y HA 0.358 4.915 4.550 0.012 0.000 0.338 118 Y C 0.501 176.313 175.900 -0.146 0.000 1.019 118 Y CA -0.591 57.508 58.100 -0.003 0.000 1.306 118 Y CB 0.757 39.229 38.460 0.019 0.000 1.094 118 Y HN 0.556 nan 8.280 nan 0.000 0.534 126 Q N -0.344 119.590 119.800 0.223 0.000 2.423 126 Q HA 0.827 5.173 4.340 0.011 0.000 0.278 126 Q C -1.989 174.287 176.000 0.459 0.000 1.097 126 Q CA -0.900 55.082 55.803 0.298 0.000 0.809 126 Q CB 2.898 31.719 28.738 0.139 0.000 1.391 126 Q HN 0.552 nan 8.270 nan 0.000 0.428 127 L N 1.543 122.988 121.223 0.371 0.000 2.381 127 L HA 0.523 4.870 4.340 0.011 0.000 0.274 127 L C -1.000 176.004 176.870 0.223 0.000 0.988 127 L CA 0.043 55.077 54.840 0.323 0.000 0.824 127 L CB 2.489 44.674 42.059 0.211 0.000 1.263 127 L HN 0.881 nan 8.230 nan 0.000 0.410 128 T N 3.455 118.146 114.554 0.229 0.000 2.909 128 T HA 0.662 5.019 4.350 0.011 0.000 0.286 128 T C -0.747 174.014 174.700 0.102 0.000 1.002 128 T CA -0.335 61.861 62.100 0.160 0.000 1.074 128 T CB 1.414 70.394 68.868 0.186 0.000 0.984 128 T HN 0.334 nan 8.240 nan 0.000 0.495 129 V N 3.496 123.460 119.914 0.083 0.000 2.577 129 V HA 0.483 4.610 4.120 0.011 0.000 0.303 129 V C -0.880 175.247 176.094 0.054 0.000 1.042 129 V CA -0.809 61.523 62.300 0.055 0.000 0.872 129 V CB 1.777 33.654 31.823 0.090 0.000 0.998 129 V HN 0.673 nan 8.190 nan 0.000 0.423 130 L N 5.945 127.189 121.223 0.034 0.000 2.324 130 L HA 0.862 5.209 4.340 0.011 0.000 0.274 130 L C -0.090 176.809 176.870 0.048 0.000 1.012 130 L CA 0.596 55.460 54.840 0.040 0.000 0.859 130 L CB 1.227 43.305 42.059 0.032 0.000 1.224 130 L HN 0.891 nan 8.230 nan 0.000 0.429 131 S N 1.810 117.552 115.700 0.070 0.000 2.615 131 S HA 0.536 5.012 4.470 0.011 0.000 0.268 131 S C -1.132 173.525 174.600 0.095 0.000 1.146 131 S CA -1.113 57.147 58.200 0.100 0.000 0.818 131 S CB 1.056 64.338 63.200 0.137 0.000 1.111 131 S HN 0.446 nan 8.310 nan 0.000 0.465 132 D N 1.039 121.504 120.400 0.107 0.000 2.372 132 D HA 0.205 4.852 4.640 0.011 0.000 0.243 132 D C -0.188 176.145 176.300 0.056 0.000 1.297 132 D CA 0.270 54.312 54.000 0.070 0.000 0.958 132 D CB 0.198 41.037 40.800 0.064 0.000 1.114 132 D HN 0.766 nan 8.370 nan 0.000 0.496 133 D N -0.101 120.303 120.400 0.008 0.000 2.493 133 D HA -0.064 4.582 4.640 0.011 0.000 0.240 133 D C 0.949 177.226 176.300 -0.038 0.000 1.142 133 D CA 0.146 54.139 54.000 -0.011 0.000 0.872 133 D CB 0.473 41.249 40.800 -0.041 0.000 1.173 133 D HN 0.218 nan 8.370 nan 0.000 0.467 134 L N 2.904 124.145 121.223 0.030 0.000 2.478 134 L HA -0.066 4.280 4.340 0.011 0.000 0.223 134 L C 2.305 179.159 176.870 -0.026 0.000 1.140 134 L CA 0.617 55.519 54.840 0.102 0.000 0.842 134 L CB -0.478 41.690 42.059 0.182 0.000 0.953 134 L HN 0.525 nan 8.230 nan 0.000 0.452 135 S N 0.296 115.941 115.700 -0.091 0.000 2.442 135 S HA -0.243 4.233 4.470 0.011 0.000 0.236 135 S C 1.935 176.401 174.600 -0.224 0.000 1.007 135 S CA 0.837 58.967 58.200 -0.117 0.000 0.965 135 S CB -0.627 62.520 63.200 -0.089 0.000 0.773 135 S HN 0.503 nan 8.310 nan 0.000 0.504 136 I N 0.105 120.438 120.570 -0.396 0.000 2.399 136 I HA -0.184 3.993 4.170 0.011 0.000 0.254 136 I C 1.355 177.075 176.117 -0.663 0.000 1.146 136 I CA 1.525 62.482 61.300 -0.571 0.000 1.412 136 I CB -0.184 37.353 38.000 -0.772 0.000 1.076 136 I HN 0.328 nan 8.210 nan 0.000 0.432 137 F N 0.685 120.488 119.950 -0.245 0.000 2.748 137 F HA 0.075 4.608 4.527 0.010 0.000 0.299 137 F C 1.429 177.102 175.800 -0.212 0.000 1.154 137 F CA -0.229 57.611 58.000 -0.265 0.000 1.446 137 F CB -0.336 38.532 39.000 -0.220 0.000 1.112 137 F HN -0.062 nan 8.300 nan 0.000 0.584 138 R N 1.737 122.192 120.500 -0.075 0.000 2.504 138 R HA -0.144 4.203 4.340 0.011 0.000 0.291 138 R C 0.307 176.549 176.300 -0.097 0.000 0.974 138 R CA 0.643 56.696 56.100 -0.078 0.000 1.077 138 R CB -0.132 30.113 30.300 -0.091 0.000 0.926 138 R HN 0.217 nan 8.270 nan 0.000 0.407 139 D N 1.436 121.784 120.400 -0.086 0.000 3.076 139 D HA -0.175 4.472 4.640 0.011 0.000 0.218 139 D C -1.038 175.184 176.300 -0.130 0.000 1.156 139 D CA 1.513 55.452 54.000 -0.103 0.000 0.921 139 D CB -0.352 40.394 40.800 -0.090 0.000 1.113 139 D HN 0.590 nan 8.370 nan 0.000 0.418 140 K N -0.361 119.975 120.400 -0.106 0.000 2.166 140 K HA 0.361 4.688 4.320 0.011 0.000 0.245 140 K C -0.104 176.480 176.600 -0.027 0.000 0.967 140 K CA -0.789 55.461 56.287 -0.061 0.000 0.863 140 K CB 0.968 33.406 32.500 -0.103 0.000 1.107 140 K HN 0.130 nan 8.250 nan 0.000 0.436 141 H N 1.256 120.443 119.070 0.195 0.000 2.800 141 H HA 0.159 4.722 4.556 0.011 0.000 0.291 141 H C -0.622 174.809 175.328 0.171 0.000 1.076 141 H CA -0.099 56.073 56.048 0.207 0.000 1.452 141 H CB 0.519 30.448 29.762 0.279 0.000 1.461 141 H HN 0.100 nan 8.280 nan 0.000 0.488 142 V N 5.699 125.746 119.914 0.223 0.000 2.459 142 V HA 0.145 4.272 4.120 0.011 0.000 0.295 142 V C -0.174 175.991 176.094 0.119 0.000 1.029 142 V CA -0.837 61.524 62.300 0.102 0.000 0.874 142 V CB 2.151 33.924 31.823 -0.084 0.000 0.985 142 V HN 0.403 nan 8.190 nan 0.000 0.438 143 L N 6.718 127.985 121.223 0.074 0.000 2.342 143 L HA 0.630 4.976 4.340 0.011 0.000 0.276 143 L C -0.573 176.367 176.870 0.116 0.000 0.997 143 L CA 0.080 54.996 54.840 0.127 0.000 0.838 143 L CB 1.103 43.177 42.059 0.025 0.000 1.224 143 L HN 0.548 nan 8.230 nan 0.000 0.416 144 I N 5.646 126.320 120.570 0.173 0.000 2.371 144 I HA 0.315 4.491 4.170 0.011 0.000 0.290 144 I C -0.416 175.816 176.117 0.192 0.000 1.028 144 I CA -0.570 60.837 61.300 0.177 0.000 1.345 144 I CB 1.397 39.553 38.000 0.259 0.000 1.407 144 I HN 0.262 nan 8.210 nan 0.000 0.501 145 V N 5.964 125.966 119.914 0.146 0.000 2.347 145 V HA 0.357 4.484 4.120 0.011 0.000 0.280 145 V C -0.144 176.069 176.094 0.197 0.000 1.021 145 V CA -0.468 61.936 62.300 0.174 0.000 0.847 145 V CB 1.398 33.295 31.823 0.122 0.000 0.990 145 V HN 0.676 nan 8.190 nan 0.000 0.444 146 E N 2.748 123.126 120.200 0.296 0.000 2.256 146 E HA 0.380 4.737 4.350 0.011 0.000 0.267 146 E C 0.392 177.169 176.600 0.294 0.000 0.892 146 E CA -0.572 55.969 56.400 0.236 0.000 0.775 146 E CB 1.782 31.593 29.700 0.185 0.000 1.207 146 E HN 0.671 nan 8.360 nan 0.000 0.420 147 D N 3.815 124.338 120.400 0.205 0.000 2.091 147 D HA -0.047 4.600 4.640 0.011 0.000 0.199 147 D C 0.760 177.207 176.300 0.244 0.000 0.980 147 D CA 0.862 54.967 54.000 0.174 0.000 0.831 147 D CB 0.232 41.062 40.800 0.050 0.000 0.987 147 D HN 0.384 nan 8.370 nan 0.000 0.460 148 I N -0.469 120.230 120.570 0.214 0.000 2.802 148 I HA 0.342 4.519 4.170 0.011 0.000 0.298 148 I C -1.757 174.395 176.117 0.058 0.000 1.176 148 I CA -1.089 60.274 61.300 0.104 0.000 1.025 148 I CB 2.530 40.523 38.000 -0.010 0.000 1.243 148 I HN -0.254 nan 8.210 nan 0.000 0.424 149 V N 6.718 126.651 119.914 0.032 0.000 2.398 149 V HA 0.339 4.465 4.120 0.011 0.000 0.286 149 V C -0.168 175.934 176.094 0.014 0.000 1.026 149 V CA -0.170 62.153 62.300 0.038 0.000 0.868 149 V CB 1.258 33.105 31.823 0.040 0.000 0.982 149 V HN 0.827 nan 8.190 nan 0.000 0.443 150 D N 2.969 123.391 120.400 0.036 0.000 3.013 150 D HA -0.019 4.628 4.640 0.011 0.000 0.256 150 D C 2.005 178.346 176.300 0.068 0.000 1.573 150 D CA 1.420 55.442 54.000 0.037 0.000 1.197 150 D CB 0.408 41.239 40.800 0.050 0.000 1.041 150 D HN 0.564 nan 8.370 nan 0.000 0.304 151 T N -2.627 111.990 114.554 0.106 0.000 3.043 151 T HA 0.282 4.639 4.350 0.011 0.000 0.263 151 T C 1.647 176.424 174.700 0.128 0.000 1.094 151 T CA 1.416 63.586 62.100 0.118 0.000 1.127 151 T CB 0.252 69.204 68.868 0.140 0.000 0.905 151 T HN 0.449 nan 8.240 nan 0.000 0.490 152 G N 0.442 109.322 108.800 0.133 0.000 2.217 152 G HA2 -0.325 3.642 3.960 0.011 0.000 0.246 152 G HA3 -0.325 3.642 3.960 0.011 0.000 0.246 152 G C 0.475 175.468 174.900 0.155 0.000 0.990 152 G CA 0.346 45.513 45.100 0.112 0.000 0.627 152 G HN 0.514 nan 8.290 nan 0.000 0.522 153 F N 2.423 122.419 119.950 0.076 0.000 2.065 153 F HA -0.101 4.432 4.527 0.011 0.000 0.298 153 F C 2.685 178.552 175.800 0.112 0.000 1.112 153 F CA 3.132 61.186 58.000 0.090 0.000 1.212 153 F CB -0.652 38.399 39.000 0.085 0.000 0.975 153 F HN 0.170 nan 8.300 nan 0.000 0.476 154 T N 1.690 116.283 114.554 0.065 0.000 2.665 154 T HA -0.241 4.116 4.350 0.011 0.000 0.268 154 T C 2.114 176.805 174.700 -0.015 0.000 1.035 154 T CA 2.083 64.167 62.100 -0.027 0.000 1.151 154 T CB -0.683 68.251 68.868 0.109 0.000 0.862 154 T HN 0.294 nan 8.240 nan 0.000 0.438 155 L N 0.512 121.780 121.223 0.075 0.000 2.240 155 L HA -0.044 4.303 4.340 0.011 0.000 0.211 155 L C 2.865 179.856 176.870 0.201 0.000 1.106 155 L CA 0.921 55.873 54.840 0.186 0.000 0.793 155 L CB -0.851 41.310 42.059 0.170 0.000 0.927 155 L HN 0.311 nan 8.230 nan 0.000 0.446 156 T N -0.124 114.467 114.554 0.062 0.000 2.701 156 T HA -0.179 4.177 4.350 0.011 0.000 0.263 156 T C 1.644 176.344 174.700 -0.000 0.000 1.040 156 T CA 1.748 63.891 62.100 0.071 0.000 1.147 156 T CB -0.128 68.750 68.868 0.016 0.000 0.865 156 T HN 0.477 nan 8.240 nan 0.000 0.426 157 E N 0.869 120.958 120.200 -0.185 0.000 2.285 157 E HA -0.003 4.354 4.350 0.011 0.000 0.194 157 E C 1.776 178.357 176.600 -0.030 0.000 0.997 157 E CA 0.572 56.873 56.400 -0.165 0.000 0.845 157 E CB -0.672 28.810 29.700 -0.363 0.000 0.782 157 E HN 0.453 nan 8.360 nan 0.000 0.491 158 F N 1.617 121.493 119.950 -0.124 0.000 2.206 158 F HA 0.245 4.779 4.527 0.011 0.000 0.298 158 F C 2.083 177.826 175.800 -0.095 0.000 1.090 158 F CA 1.451 59.405 58.000 -0.076 0.000 1.323 158 F CB -0.611 38.363 39.000 -0.043 0.000 1.028 158 F HN 0.124 nan 8.300 nan 0.000 0.492 159 G N 0.231 108.936 108.800 -0.159 0.000 2.446 159 G HA2 -0.248 3.719 3.960 0.011 0.000 0.217 159 G HA3 -0.248 3.719 3.960 0.011 0.000 0.217 159 G C 1.567 176.225 174.900 -0.404 0.000 1.168 159 G CA 0.879 45.719 45.100 -0.433 0.000 0.771 159 G HN 0.315 nan 8.290 nan 0.000 0.551 160 E N 0.528 120.613 120.200 -0.192 0.000 2.110 160 E HA -0.063 4.294 4.350 0.011 0.000 0.193 160 E C 2.627 179.120 176.600 -0.180 0.000 0.988 160 E CA 0.521 56.833 56.400 -0.147 0.000 0.804 160 E CB -0.285 29.377 29.700 -0.064 0.000 0.745 160 E HN 0.405 nan 8.360 nan 0.000 0.458 161 R N -0.003 120.376 120.500 -0.201 0.000 2.148 161 R HA -0.073 4.274 4.340 0.011 0.000 0.227 161 R C 2.253 178.395 176.300 -0.264 0.000 1.103 161 R CA 0.484 56.480 56.100 -0.175 0.000 0.983 161 R CB -0.151 30.102 30.300 -0.079 0.000 0.874 161 R HN 0.062 nan 8.270 nan 0.000 0.451 162 L N 1.234 122.176 121.223 -0.469 0.000 2.095 162 L HA -0.068 4.279 4.340 0.011 0.000 0.204 162 L C 1.626 178.316 176.870 -0.301 0.000 1.080 162 L CA 1.728 56.293 54.840 -0.458 0.000 0.759 162 L CB -0.170 41.442 42.059 -0.745 0.000 0.914 162 L HN -0.071 nan 8.230 nan 0.000 0.439 163 K N -0.547 119.669 120.400 -0.305 0.000 2.152 163 K HA -0.144 4.182 4.320 0.011 0.000 0.206 163 K C 2.011 178.531 176.600 -0.133 0.000 1.048 163 K CA 1.245 57.408 56.287 -0.207 0.000 0.933 163 K CB -0.395 31.995 32.500 -0.184 0.000 0.721 163 K HN 0.399 nan 8.250 nan 0.000 0.447 164 A N 1.330 124.077 122.820 -0.121 0.000 2.019 164 A HA -0.119 4.207 4.320 0.011 0.000 0.219 164 A C 2.232 179.776 177.584 -0.067 0.000 1.164 164 A CA 1.715 53.705 52.037 -0.079 0.000 0.644 164 A CB -0.600 18.359 19.000 -0.068 0.000 0.805 164 A HN 0.242 nan 8.150 nan 0.000 0.449 165 V N -3.561 116.309 119.914 -0.075 0.000 3.649 165 V HA 0.488 4.615 4.120 0.011 0.000 0.275 165 V C 1.130 177.190 176.094 -0.057 0.000 1.281 165 V CA 0.461 62.729 62.300 -0.054 0.000 1.143 165 V CB -1.165 30.639 31.823 -0.032 0.000 0.892 165 V HN 1.573 nan 8.190 nan 0.000 0.441 166 G N 1.703 110.462 108.800 -0.069 0.000 2.385 166 G HA2 -0.175 3.792 3.960 0.011 0.000 0.294 166 G HA3 -0.175 3.792 3.960 0.011 0.000 0.294 166 G C -1.444 173.418 174.900 -0.064 0.000 1.070 166 G CA -0.012 45.049 45.100 -0.065 0.000 1.172 166 G HN 0.671 nan 8.290 nan 0.000 0.516 167 P HA 0.136 nan 4.420 nan 0.000 0.272 167 P C 0.916 178.175 177.300 -0.068 0.000 1.230 167 P CA -0.234 62.829 63.100 -0.061 0.000 0.788 167 P CB 1.140 32.794 31.700 -0.076 0.000 0.949 168 K N 0.608 120.949 120.400 -0.099 0.000 2.057 168 K HA -0.021 4.305 4.320 0.011 0.000 0.206 168 K C 0.692 177.270 176.600 -0.036 0.000 1.050 168 K CA 1.195 57.401 56.287 -0.135 0.000 0.935 168 K CB 0.023 32.308 32.500 -0.358 0.000 0.715 168 K HN 0.693 nan 8.250 nan 0.000 0.439 169 S N -0.950 114.779 115.700 0.049 0.000 2.550 169 S HA 0.564 5.040 4.470 0.011 0.000 0.270 169 S C -0.861 173.837 174.600 0.162 0.000 1.145 169 S CA -1.129 57.177 58.200 0.177 0.000 0.852 169 S CB 1.829 65.258 63.200 0.381 0.000 1.119 169 S HN 0.044 nan 8.310 nan 0.000 0.465 170 M N 1.818 121.514 119.600 0.160 0.000 2.267 170 M HA 0.554 5.040 4.480 0.011 0.000 0.289 170 M C -0.524 175.961 176.300 0.308 0.000 1.043 170 M CA -0.289 55.101 55.300 0.150 0.000 0.928 170 M CB 2.528 35.093 32.600 -0.058 0.000 1.613 170 M HN 0.723 nan 8.290 nan 0.000 0.450 171 R N 2.292 122.994 120.500 0.337 0.000 2.867 171 R HA 0.810 5.157 4.340 0.011 0.000 0.268 171 R C -1.403 175.106 176.300 0.348 0.000 1.014 171 R CA -0.958 55.348 56.100 0.344 0.000 0.946 171 R CB 2.645 33.183 30.300 0.398 0.000 1.208 171 R HN 0.613 nan 8.270 nan 0.000 0.477 172 I N 0.920 121.647 120.570 0.262 0.000 2.465 172 I HA 0.479 4.656 4.170 0.011 0.000 0.291 172 I C -0.570 175.747 176.117 0.333 0.000 1.014 172 I CA -0.675 60.778 61.300 0.255 0.000 1.093 172 I CB 2.153 40.222 38.000 0.115 0.000 1.267 172 I HN 0.597 nan 8.210 nan 0.000 0.431 173 A N 3.954 126.998 122.820 0.372 0.000 2.318 173 A HA 0.776 5.102 4.320 0.011 0.000 0.317 173 A C -0.489 177.386 177.584 0.486 0.000 1.159 173 A CA -0.487 51.831 52.037 0.468 0.000 0.799 173 A CB 1.508 20.737 19.000 0.382 0.000 1.194 173 A HN 0.606 nan 8.150 nan 0.000 0.479 174 T N 1.989 116.783 114.554 0.401 0.000 2.912 174 T HA 0.403 4.759 4.350 0.011 0.000 0.299 174 T C 0.623 175.298 174.700 -0.043 0.000 1.052 174 T CA -0.413 61.847 62.100 0.266 0.000 0.996 174 T CB 0.966 69.927 68.868 0.154 0.000 1.070 174 T HN 0.663 nan 8.240 nan 0.000 0.465 175 L N 5.602 126.561 121.223 -0.440 0.000 2.056 175 L HA 0.402 4.748 4.340 0.011 0.000 0.207 175 L C 0.203 177.034 176.870 -0.064 0.000 1.078 175 L CA 1.782 56.246 54.840 -0.626 0.000 0.749 175 L CB 0.069 41.715 42.059 -0.688 0.000 0.901 175 L HN 0.532 nan 8.230 nan 0.000 0.433 176 V N 0.119 120.042 119.914 0.016 0.000 2.876 176 V HA 0.389 4.515 4.120 0.011 0.000 0.312 176 V C -0.857 175.240 176.094 0.005 0.000 1.085 176 V CA -0.815 61.512 62.300 0.045 0.000 0.945 176 V CB 1.990 33.779 31.823 -0.057 0.000 1.017 176 V HN 0.364 nan 8.190 nan 0.000 0.428 177 E N 2.750 122.950 120.200 0.000 0.000 2.248 177 E HA 0.610 4.967 4.350 0.011 0.000 0.267 177 E C -1.355 175.221 176.600 -0.040 0.000 0.877 177 E CA -1.051 55.342 56.400 -0.011 0.000 0.759 177 E CB 2.528 32.232 29.700 0.008 0.000 1.182 177 E HN 0.490 nan 8.360 nan 0.000 0.418 178 K N 2.370 122.742 120.400 -0.047 0.000 2.118 178 K HA 0.332 4.658 4.320 0.011 0.000 0.267 178 K C -0.228 176.358 176.600 -0.023 0.000 0.991 178 K CA -0.746 55.509 56.287 -0.054 0.000 0.916 178 K CB 1.306 33.775 32.500 -0.052 0.000 1.041 178 K HN 0.379 nan 8.250 nan 0.000 0.455 179 R N 1.593 122.076 120.500 -0.028 0.000 2.235 179 R HA 0.128 4.475 4.340 0.011 0.000 0.338 179 R C -0.167 176.139 176.300 0.010 0.000 1.087 179 R CA -0.144 55.957 56.100 0.001 0.000 0.948 179 R CB 0.954 31.257 30.300 0.005 0.000 1.099 179 R HN 0.496 nan 8.270 nan 0.000 0.483 180 T N -0.660 113.907 114.554 0.021 0.000 2.916 180 T HA 0.235 4.592 4.350 0.011 0.000 0.305 180 T C 0.553 175.273 174.700 0.034 0.000 1.119 180 T CA -0.097 62.021 62.100 0.030 0.000 1.008 180 T CB 1.566 70.456 68.868 0.036 0.000 1.129 180 T HN 0.577 nan 8.240 nan 0.000 0.480 181 D N 1.960 122.381 120.400 0.035 0.000 2.363 181 D HA 0.086 4.733 4.640 0.011 0.000 0.220 181 D C 1.722 178.044 176.300 0.038 0.000 0.994 181 D CA 0.448 54.468 54.000 0.034 0.000 0.890 181 D CB -0.187 40.631 40.800 0.030 0.000 0.906 181 D HN 0.621 nan 8.370 nan 0.000 0.530 182 R N -0.136 120.390 120.500 0.044 0.000 2.310 182 R HA 0.158 4.504 4.340 0.011 0.000 0.202 182 R C 1.107 177.441 176.300 0.057 0.000 0.933 182 R CA 0.145 56.275 56.100 0.050 0.000 1.054 182 R CB 0.307 30.642 30.300 0.058 0.000 0.985 182 R HN 0.253 nan 8.270 nan 0.000 0.489 183 S N 1.572 117.303 115.700 0.052 0.000 2.564 183 S HA -0.006 4.470 4.470 0.011 0.000 0.278 183 S C 0.987 175.620 174.600 0.056 0.000 1.333 183 S CA -0.721 57.512 58.200 0.055 0.000 1.048 183 S CB 0.625 63.850 63.200 0.041 0.000 0.900 183 S HN 0.397 nan 8.310 nan 0.000 0.505 184 N N 2.493 121.234 118.700 0.067 0.000 2.461 184 N HA -0.037 4.710 4.740 0.011 0.000 0.188 184 N C 0.696 176.232 175.510 0.044 0.000 1.134 184 N CA 0.908 53.998 53.050 0.066 0.000 0.878 184 N CB -0.299 38.245 38.487 0.095 0.000 0.972 184 N HN 1.051 nan 8.380 nan 0.000 0.456 185 S N -2.601 113.118 115.700 0.032 0.000 2.659 185 S HA -0.221 4.256 4.470 0.011 0.000 0.264 185 S C -0.051 174.546 174.600 -0.004 0.000 1.310 185 S CA 0.352 58.561 58.200 0.015 0.000 1.262 185 S CB -2.690 60.518 63.200 0.013 0.000 1.548 185 S HN 0.502 nan 8.310 nan 0.000 0.657 186 L N 2.988 124.208 121.223 -0.005 0.000 2.455 186 L HA 0.527 4.873 4.340 0.011 0.000 0.272 186 L C 0.098 176.937 176.870 -0.052 0.000 1.174 186 L CA 0.181 54.992 54.840 -0.048 0.000 0.869 186 L CB 0.373 42.402 42.059 -0.050 0.000 1.130 186 L HN 0.433 nan 8.230 nan 0.000 0.474 187 K N 3.975 124.325 120.400 -0.084 0.000 2.443 187 K HA 0.740 5.067 4.320 0.011 0.000 0.251 187 K C -0.300 176.244 176.600 -0.094 0.000 0.972 187 K CA -0.877 55.372 56.287 -0.063 0.000 0.833 187 K CB 1.423 33.895 32.500 -0.047 0.000 1.317 187 K HN 0.608 nan 8.250 nan 0.000 0.441 188 G N -0.156 108.615 108.800 -0.048 0.000 2.528 188 G HA2 0.113 4.080 3.960 0.011 0.000 0.289 188 G HA3 0.113 4.080 3.960 0.011 0.000 0.289 188 G C -0.309 174.542 174.900 -0.081 0.000 1.192 188 G CA -0.484 44.594 45.100 -0.036 0.000 0.921 188 G HN 0.712 nan 8.290 nan 0.000 0.512 189 D N -0.604 119.721 120.400 -0.124 0.000 2.216 189 D HA 0.014 4.661 4.640 0.011 0.000 0.208 189 D C -0.133 175.845 176.300 -0.535 0.000 0.960 189 D CA 1.146 54.922 54.000 -0.373 0.000 0.861 189 D CB 0.355 40.846 40.800 -0.515 0.000 0.985 189 D HN 0.258 nan 8.370 nan 0.000 0.493 190 F N 1.302 121.300 119.950 0.081 0.000 2.513 190 F HA 0.328 4.863 4.527 0.014 0.000 0.358 190 F C -0.367 175.493 175.800 0.101 0.000 1.118 190 F CA -0.851 57.203 58.000 0.091 0.000 1.037 190 F CB 1.755 40.835 39.000 0.133 0.000 1.276 190 F HN -0.410 nan 8.300 nan 0.000 0.446 191 V N 2.388 122.398 119.914 0.159 0.000 2.448 191 V HA 0.461 4.588 4.120 0.011 0.000 0.295 191 V C 0.834 176.910 176.094 -0.030 0.000 1.025 191 V CA -0.477 61.865 62.300 0.071 0.000 0.859 191 V CB 1.400 33.242 31.823 0.030 0.000 0.988 191 V HN 0.889 nan 8.190 nan 0.000 0.431 192 G N 3.801 112.535 108.800 -0.110 0.000 2.464 192 G HA2 0.006 3.973 3.960 0.011 0.000 0.214 192 G HA3 0.006 3.973 3.960 0.011 0.000 0.214 192 G C 0.066 174.590 174.900 -0.628 0.000 1.218 192 G CA 0.973 45.828 45.100 -0.409 0.000 0.794 192 G HN 0.459 nan 8.290 nan 0.000 0.542 193 F N -1.105 118.812 119.950 -0.055 0.000 2.588 193 F HA 0.598 5.130 4.527 0.008 0.000 0.310 193 F C -0.054 175.695 175.800 -0.084 0.000 1.082 193 F CA -1.052 56.909 58.000 -0.065 0.000 0.929 193 F CB 2.396 41.340 39.000 -0.094 0.000 1.254 193 F HN -0.003 nan 8.300 nan 0.000 0.455 194 S N 3.839 119.591 115.700 0.085 0.000 2.433 194 S HA 0.835 5.312 4.470 0.011 0.000 0.310 194 S C -0.732 173.764 174.600 -0.173 0.000 1.097 194 S CA -0.441 57.742 58.200 -0.029 0.000 1.103 194 S CB 0.069 63.272 63.200 0.005 0.000 0.992 194 S HN 0.603 nan 8.310 nan 0.000 0.469 195 I N 1.815 122.286 120.570 -0.166 0.000 3.108 195 I HA 0.686 4.863 4.170 0.011 0.000 0.312 195 I C -0.039 175.963 176.117 -0.192 0.000 1.095 195 I CA -1.312 59.850 61.300 -0.230 0.000 1.000 195 I CB 1.752 39.621 38.000 -0.219 0.000 1.229 195 I HN 0.673 nan 8.210 nan 0.000 0.454 196 E N 1.017 121.104 120.200 -0.188 0.000 2.397 196 E HA 0.058 4.414 4.350 0.011 0.000 0.254 196 E C -0.802 175.761 176.600 -0.062 0.000 1.231 196 E CA -0.516 55.819 56.400 -0.107 0.000 0.954 196 E CB 0.474 30.123 29.700 -0.086 0.000 1.024 196 E HN 0.639 nan 8.360 nan 0.000 0.481 197 D N 1.067 121.456 120.400 -0.018 0.000 2.508 197 D HA 0.133 4.779 4.640 0.011 0.000 0.224 197 D C -0.853 175.469 176.300 0.037 0.000 1.171 197 D CA -0.313 53.692 54.000 0.008 0.000 1.006 197 D CB -0.237 40.579 40.800 0.027 0.000 1.073 197 D HN 0.430 nan 8.370 nan 0.000 0.513 198 V N 0.044 119.974 119.914 0.027 0.000 3.074 198 V HA 0.570 4.696 4.120 0.011 0.000 0.314 198 V C -0.372 175.771 176.094 0.083 0.000 1.117 198 V CA -1.326 61.018 62.300 0.073 0.000 1.014 198 V CB 2.000 33.877 31.823 0.089 0.000 1.057 198 V HN 0.346 nan 8.190 nan 0.000 0.438 199 W N 4.374 125.645 121.300 -0.049 0.000 2.338 199 W HA 0.672 5.339 4.660 0.012 0.000 0.307 199 W C -0.596 175.873 176.519 -0.085 0.000 1.167 199 W CA -0.589 56.725 57.345 -0.050 0.000 1.208 199 W CB 1.321 30.767 29.460 -0.024 0.000 1.228 199 W HN 0.844 nan 8.180 nan 0.000 0.499 200 I N 5.049 125.336 120.570 -0.473 0.000 2.707 200 I HA 0.749 4.926 4.170 0.011 0.000 0.309 200 I C -0.253 175.751 176.117 -0.188 0.000 1.001 200 I CA -0.985 60.127 61.300 -0.313 0.000 1.129 200 I CB 1.423 39.131 38.000 -0.487 0.000 1.308 200 I HN 0.164 nan 8.210 nan 0.000 0.466 201 V N 0.251 120.170 119.914 0.009 0.000 3.130 201 V HA 1.055 5.181 4.120 0.011 0.000 0.310 201 V C -0.014 176.236 176.094 0.260 0.000 1.158 201 V CA -0.155 62.256 62.300 0.186 0.000 1.029 201 V CB 0.808 32.694 31.823 0.106 0.000 1.057 201 V HN 1.739 nan 8.190 nan 0.000 0.436 202 G N -0.340 108.672 108.800 0.354 0.000 2.692 202 G HA2 0.153 4.119 3.960 0.011 0.000 0.686 202 G HA3 0.153 4.119 3.960 0.011 0.000 0.686 202 G C 0.021 175.030 174.900 0.181 0.000 1.243 202 G CA -0.082 45.214 45.100 0.326 0.000 0.782 202 G HN 2.401 nan 8.290 nan 0.000 0.625 203 C N -0.373 118.946 119.300 0.031 0.000 4.167 203 C HA -0.153 4.314 4.460 0.011 0.000 0.302 203 C C 2.198 177.101 174.990 -0.146 0.000 1.384 203 C CA 0.957 59.939 59.018 -0.061 0.000 2.041 203 C CB -2.448 25.258 27.740 -0.057 0.000 1.303 203 C HN 2.610 nan 8.230 nan 0.000 0.718 204 C N -3.880 115.377 119.300 -0.071 0.000 5.716 204 C HA -0.214 4.252 4.460 0.011 0.000 0.276 204 C C 0.706 175.626 174.990 -0.117 0.000 1.974 204 C CA 1.220 60.171 59.018 -0.110 0.000 1.737 204 C CB -2.004 25.631 27.740 -0.176 0.000 2.710 204 C HN 0.799 nan 8.230 nan 0.000 0.494 205 Y N 3.258 123.592 120.300 0.056 0.000 2.425 205 Y HA 0.425 4.983 4.550 0.012 0.000 0.331 205 Y C 0.742 176.729 175.900 0.146 0.000 1.157 205 Y CA 1.012 59.136 58.100 0.041 0.000 1.372 205 Y CB 0.401 38.834 38.460 -0.045 0.000 1.253 205 Y HN 0.503 nan 8.280 nan 0.000 0.536 206 D N 1.911 122.523 120.400 0.352 0.000 2.497 206 D HA 0.300 4.947 4.640 0.011 0.000 0.243 206 D C -1.741 174.944 176.300 0.642 0.000 1.039 206 D CA -0.754 53.483 54.000 0.396 0.000 1.052 206 D CB 2.056 43.002 40.800 0.243 0.000 1.344 206 D HN 0.361 nan 8.370 nan 0.000 0.553 207 F N 0.469 120.664 119.950 0.409 0.000 2.610 207 F HA 0.309 4.842 4.527 0.010 0.000 0.355 207 F C -0.308 175.585 175.800 0.155 0.000 1.140 207 F CA -0.725 57.491 58.000 0.360 0.000 1.037 207 F CB -0.010 39.192 39.000 0.337 0.000 1.287 207 F HN 0.500 nan 8.300 nan 0.000 0.457 208 N N 4.097 122.606 118.700 -0.319 0.000 2.738 208 N HA -0.212 4.535 4.740 0.011 0.000 0.249 208 N C -0.058 175.378 175.510 -0.122 0.000 1.047 208 N CA 1.261 54.135 53.050 -0.293 0.000 0.707 208 N CB -0.468 37.752 38.487 -0.445 0.000 0.937 208 N HN 0.706 nan 8.380 nan 0.000 0.545 209 E N -4.586 115.592 120.200 -0.037 0.000 3.916 209 E HA -0.277 4.080 4.350 0.011 0.000 0.331 209 E C 0.070 176.622 176.600 -0.081 0.000 0.729 209 E CA 1.445 57.826 56.400 -0.031 0.000 1.222 209 E CB -1.269 28.405 29.700 -0.043 0.000 1.633 209 E HN 0.613 nan 8.360 nan 0.000 0.437 210 M N -0.793 118.721 119.600 -0.144 0.000 2.573 210 M HA 0.499 4.986 4.480 0.011 0.000 0.309 210 M C 0.176 176.358 176.300 -0.196 0.000 1.202 210 M CA -0.381 54.658 55.300 -0.434 0.000 0.975 210 M CB 0.385 32.359 32.600 -1.044 0.000 1.600 210 M HN 0.062 nan 8.290 nan 0.000 0.479 211 F N -0.455 119.468 119.950 -0.045 0.000 2.748 211 F HA -0.328 4.205 4.527 0.009 0.000 0.370 211 F C 1.294 177.175 175.800 0.136 0.000 0.620 211 F CA 1.190 59.222 58.000 0.054 0.000 1.233 211 F CB -1.587 37.447 39.000 0.056 0.000 1.708 211 F HN 0.746 nan 8.300 nan 0.000 0.298 212 R N 1.079 121.703 120.500 0.207 0.000 2.105 212 R HA -0.177 4.169 4.340 0.011 0.000 0.239 212 R C 1.753 178.146 176.300 0.156 0.000 1.135 212 R CA 1.807 58.003 56.100 0.160 0.000 0.967 212 R CB -0.552 29.796 30.300 0.081 0.000 0.861 212 R HN 0.652 nan 8.270 nan 0.000 0.442 213 D N -0.045 120.464 120.400 0.181 0.000 2.363 213 D HA -0.117 4.530 4.640 0.011 0.000 0.226 213 D C 0.395 176.842 176.300 0.246 0.000 1.020 213 D CA -0.038 54.067 54.000 0.176 0.000 0.892 213 D CB -0.207 40.690 40.800 0.162 0.000 0.900 213 D HN -0.002 nan 8.370 nan 0.000 0.531 214 F N 2.814 122.838 119.950 0.124 0.000 2.538 214 F HA 0.076 4.612 4.527 0.015 0.000 0.371 214 F C 0.909 176.689 175.800 -0.033 0.000 1.087 214 F CA -0.858 57.184 58.000 0.071 0.000 1.250 214 F CB 0.898 39.967 39.000 0.115 0.000 1.110 214 F HN -0.304 nan 8.300 nan 0.000 0.570 215 D N 3.189 123.239 120.400 -0.582 0.000 2.348 215 D HA -0.063 4.584 4.640 0.011 0.000 0.216 215 D C 0.058 175.649 176.300 -1.182 0.000 0.970 215 D CA 1.083 54.618 54.000 -0.775 0.000 0.889 215 D CB -0.149 40.167 40.800 -0.805 0.000 0.912 215 D HN 0.596 nan 8.370 nan 0.000 0.524 216 H N -1.820 116.573 119.070 -1.129 0.000 2.771 216 H HA 0.474 5.037 4.556 0.011 0.000 0.367 216 H C -0.486 174.599 175.328 -0.406 0.000 1.172 216 H CA -0.985 54.621 56.048 -0.737 0.000 1.186 216 H CB 1.775 31.023 29.762 -0.856 0.000 1.790 216 H HN -0.350 nan 8.280 nan 0.000 0.556 217 V N 1.608 121.464 119.914 -0.097 0.000 2.406 217 V HA 0.592 4.719 4.120 0.011 0.000 0.272 217 V C 0.111 176.217 176.094 0.019 0.000 1.043 217 V CA -0.102 62.194 62.300 -0.007 0.000 0.915 217 V CB 0.346 32.130 31.823 -0.064 0.000 0.988 217 V HN 0.902 nan 8.190 nan 0.000 0.466 218 A N 4.623 127.496 122.820 0.089 0.000 2.485 218 A HA 0.935 5.262 4.320 0.011 0.000 0.292 218 A C -0.557 177.035 177.584 0.013 0.000 1.147 218 A CA -0.586 51.502 52.037 0.084 0.000 0.750 218 A CB 2.043 21.142 19.000 0.165 0.000 1.331 218 A HN 1.130 nan 8.150 nan 0.000 0.419 219 V N -0.237 119.671 119.914 -0.010 0.000 2.539 219 V HA 0.536 4.663 4.120 0.011 0.000 0.292 219 V C 1.238 177.248 176.094 -0.141 0.000 1.045 219 V CA -0.608 61.657 62.300 -0.058 0.000 0.945 219 V CB 0.442 32.208 31.823 -0.094 0.000 0.993 219 V HN 0.895 nan 8.190 nan 0.000 0.464 220 L N 3.463 124.609 121.223 -0.127 0.000 2.120 220 L HA -0.155 4.192 4.340 0.011 0.000 0.248 220 L C 1.251 177.991 176.870 -0.216 0.000 1.102 220 L CA 3.248 57.959 54.840 -0.216 0.000 0.842 220 L CB -0.772 41.155 42.059 -0.219 0.000 0.940 220 L HN 1.711 nan 8.230 nan 0.000 0.440 221 S N -3.450 112.149 115.700 -0.169 0.000 2.694 221 S HA -0.082 4.394 4.470 0.011 0.000 0.784 221 S C 0.156 174.699 174.600 -0.094 0.000 0.785 221 S CA -0.178 57.951 58.200 -0.119 0.000 1.565 221 S CB -1.301 61.854 63.200 -0.075 0.000 1.132 221 S HN 0.423 nan 8.310 nan 0.000 0.234 222 D N 2.167 122.523 120.400 -0.074 0.000 2.149 222 D HA -0.118 4.528 4.640 0.011 0.000 0.198 222 D C 2.297 178.586 176.300 -0.019 0.000 0.990 222 D CA 1.849 55.816 54.000 -0.055 0.000 0.839 222 D CB -0.623 40.150 40.800 -0.045 0.000 0.948 222 D HN 0.847 nan 8.370 nan 0.000 0.460 223 A N 1.839 124.668 122.820 0.015 0.000 1.842 223 A HA -0.172 4.155 4.320 0.011 0.000 0.217 223 A C 2.463 180.131 177.584 0.139 0.000 1.206 223 A CA 2.797 54.883 52.037 0.082 0.000 0.630 223 A CB -1.073 17.998 19.000 0.118 0.000 0.839 223 A HN 0.260 nan 8.150 nan 0.000 0.447 224 A N -0.754 122.180 122.820 0.190 0.000 1.940 224 A HA -0.211 4.115 4.320 0.011 0.000 0.219 224 A C 2.237 179.901 177.584 0.134 0.000 1.176 224 A CA 1.687 53.865 52.037 0.236 0.000 0.631 224 A CB -0.565 18.530 19.000 0.158 0.000 0.814 224 A HN 0.553 nan 8.150 nan 0.000 0.446 225 R N -0.582 119.878 120.500 -0.068 0.000 2.091 225 R HA -0.173 4.173 4.340 0.011 0.000 0.238 225 R C 2.626 178.986 176.300 0.101 0.000 1.136 225 R CA 1.983 58.007 56.100 -0.126 0.000 0.959 225 R CB -0.543 29.635 30.300 -0.204 0.000 0.856 225 R HN 0.623 nan 8.270 nan 0.000 0.437 226 K N 1.862 122.292 120.400 0.050 0.000 1.973 226 K HA -0.209 4.118 4.320 0.011 0.000 0.212 226 K C 1.963 178.559 176.600 -0.007 0.000 1.047 226 K CA 1.943 58.249 56.287 0.032 0.000 0.937 226 K CB -0.648 31.859 32.500 0.012 0.000 0.721 226 K HN 0.113 nan 8.250 nan 0.000 0.440 227 K N -0.697 119.651 120.400 -0.086 0.000 2.211 227 K HA -0.047 4.280 4.320 0.011 0.000 0.204 227 K C 1.287 177.555 176.600 -0.553 0.000 1.047 227 K CA 1.853 57.922 56.287 -0.364 0.000 0.935 227 K CB -0.323 31.858 32.500 -0.532 0.000 0.728 227 K HN 0.486 nan 8.250 nan 0.000 0.452 228 F N 0.011 120.018 119.950 0.095 0.000 2.682 228 F HA 0.299 4.834 4.527 0.012 0.000 0.308 228 F C 1.243 177.141 175.800 0.163 0.000 1.093 228 F CA -0.009 58.071 58.000 0.135 0.000 1.244 228 F CB -0.039 39.100 39.000 0.233 0.000 1.052 228 F HN 0.053 nan 8.300 nan 0.000 0.573 229 E N 0.000 120.396 120.200 0.327 0.000 2.725 229 E HA 0.000 4.357 4.350 0.011 0.000 0.291 229 E CA 0.000 56.509 56.400 0.181 0.000 0.976 229 E CB 0.000 29.807 29.700 0.178 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440