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 1re8_1_A DATA FIRST_RESID 12 DATA SEQUENCE QESVKEFLAK AKEDFLKKWE TPSQNTAQLD QFDRIKTLGT GSFGRVMLVK DATA SEQUENCE HKESGNHYAM KILDKQKVVK LKQIEHTLNE KRILQAVNFP FLVKLEFSFK DATA SEQUENCE DNSNLYMVME YVAGGEMFSH LRRIGRFSEP HARFYAAQIV LTFEYLHSLD DATA SEQUENCE LIYRDLKPEN LLIDQQGYIQ VTDFGFAKRV KGRTWXLCGT PEYLAPEIIL DATA SEQUENCE SKGYNKAVDW WALGVLIYEM AAGYPPFFAD QPIQIYEKIV SGKVRFPSHF DATA SEQUENCE SSDLKDLLRN LLQVDLTKRF GNLKNGVNDI KNHKWFATTD WIAIYQRKVE DATA SEQUENCE APFIPKFKGP GDTSNFDDYE EEEIRVXINE KCGKEFTEF 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 12 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 12 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 13 E N -0.062 120.138 120.200 0.001 0.000 2.072 13 E HA -0.092 4.260 4.350 0.004 0.000 0.191 13 E C 1.571 178.187 176.600 0.027 0.000 0.985 13 E CA 1.549 57.958 56.400 0.014 0.000 0.801 13 E CB 0.177 29.885 29.700 0.015 0.000 0.750 13 E HN 0.422 nan 8.360 nan 0.000 0.452 14 S N -0.446 115.265 115.700 0.018 0.000 2.402 14 S HA -0.102 4.370 4.470 0.004 0.000 0.229 14 S C 1.881 176.506 174.600 0.040 0.000 1.021 14 S CA 0.904 59.120 58.200 0.026 0.000 0.974 14 S CB -0.070 63.129 63.200 -0.001 0.000 0.800 14 S HN 0.100 nan 8.310 nan 0.000 0.484 15 V N 1.440 121.359 119.914 0.008 0.000 2.535 15 V HA 0.040 4.162 4.120 0.004 0.000 0.246 15 V C 2.937 179.094 176.094 0.105 0.000 1.045 15 V CA 1.843 64.154 62.300 0.019 0.000 1.058 15 V CB -0.966 30.826 31.823 -0.050 0.000 0.689 15 V HN 0.639 nan 8.190 nan 0.000 0.461 16 K N 0.446 120.884 120.400 0.063 0.000 2.026 16 K HA -0.199 4.124 4.320 0.004 0.000 0.208 16 K C 2.179 178.825 176.600 0.077 0.000 1.048 16 K CA 2.085 58.407 56.287 0.059 0.000 0.929 16 K CB -1.345 31.173 32.500 0.030 0.000 0.713 16 K HN 0.652 nan 8.250 nan 0.000 0.439 17 E N -0.016 120.233 120.200 0.082 0.000 2.150 17 E HA -0.035 4.318 4.350 0.004 0.000 0.193 17 E C 1.825 178.484 176.600 0.100 0.000 0.985 17 E CA 1.295 57.740 56.400 0.075 0.000 0.814 17 E CB -0.767 28.974 29.700 0.068 0.000 0.752 17 E HN 0.689 nan 8.360 nan 0.000 0.466 18 F N 0.741 120.694 119.950 0.005 0.000 2.075 18 F HA -0.021 4.509 4.527 0.004 0.000 0.297 18 F C 2.211 178.035 175.800 0.039 0.000 1.113 18 F CA 1.737 59.744 58.000 0.012 0.000 1.218 18 F CB -0.082 38.900 39.000 -0.029 0.000 0.984 18 F HN 0.144 nan 8.300 nan 0.000 0.472 19 L N -0.190 121.154 121.223 0.202 0.000 2.201 19 L HA -0.123 4.220 4.340 0.004 0.000 0.212 19 L C 2.686 179.550 176.870 -0.011 0.000 1.105 19 L CA 0.804 55.699 54.840 0.092 0.000 0.775 19 L CB -1.129 41.005 42.059 0.125 0.000 0.913 19 L HN 0.284 nan 8.230 nan 0.000 0.440 20 A N 0.819 123.640 122.820 0.001 0.000 1.873 20 A HA -0.198 4.124 4.320 0.004 0.000 0.215 20 A C 2.684 180.251 177.584 -0.028 0.000 1.186 20 A CA 2.133 54.165 52.037 -0.009 0.000 0.616 20 A CB -0.663 18.341 19.000 0.007 0.000 0.823 20 A HN 0.312 nan 8.150 nan 0.000 0.442 21 K N -0.407 119.959 120.400 -0.056 0.000 2.209 21 K HA 0.206 4.529 4.320 0.004 0.000 0.204 21 K C 2.244 178.801 176.600 -0.072 0.000 1.048 21 K CA 1.857 58.104 56.287 -0.066 0.000 0.940 21 K CB -1.266 31.177 32.500 -0.095 0.000 0.729 21 K HN 0.874 nan 8.250 nan 0.000 0.451 22 A N 0.863 123.611 122.820 -0.121 0.000 1.929 22 A HA -0.071 4.251 4.320 0.004 0.000 0.216 22 A C 2.290 179.888 177.584 0.022 0.000 1.176 22 A CA 1.933 53.952 52.037 -0.030 0.000 0.628 22 A CB -0.234 18.755 19.000 -0.019 0.000 0.816 22 A HN 0.577 nan 8.150 nan 0.000 0.444 23 K N 0.305 120.692 120.400 -0.022 0.000 2.116 23 K HA -0.157 4.165 4.320 0.004 0.000 0.203 23 K C 2.013 178.676 176.600 0.105 0.000 1.052 23 K CA 1.398 57.693 56.287 0.014 0.000 0.952 23 K CB -0.145 32.334 32.500 -0.034 0.000 0.729 23 K HN 0.741 nan 8.250 nan 0.000 0.446 24 E N 0.109 120.346 120.200 0.061 0.000 2.106 24 E HA -0.201 4.151 4.350 0.004 0.000 0.192 24 E C 1.045 177.693 176.600 0.079 0.000 0.984 24 E CA 1.423 57.861 56.400 0.063 0.000 0.806 24 E CB -0.147 29.573 29.700 0.034 0.000 0.750 24 E HN 0.212 nan 8.360 nan 0.000 0.458 25 D N 0.467 120.919 120.400 0.087 0.000 2.117 25 D HA -0.133 4.509 4.640 0.004 0.000 0.197 25 D C 1.578 177.965 176.300 0.145 0.000 0.987 25 D CA 0.936 54.994 54.000 0.097 0.000 0.829 25 D CB -0.433 40.423 40.800 0.094 0.000 0.961 25 D HN 0.243 nan 8.370 nan 0.000 0.460 26 F N 1.204 121.182 119.950 0.046 0.000 2.075 26 F HA -0.117 4.412 4.527 0.004 0.000 0.297 26 F C 2.044 177.904 175.800 0.100 0.000 1.113 26 F CA 1.251 59.288 58.000 0.062 0.000 1.218 26 F CB -0.386 38.600 39.000 -0.023 0.000 0.984 26 F HN -0.115 nan 8.300 nan 0.000 0.472 27 L N 0.255 121.521 121.223 0.072 0.000 2.191 27 L HA -0.214 4.129 4.340 0.004 0.000 0.212 27 L C 2.415 179.292 176.870 0.012 0.000 1.103 27 L CA 1.430 56.283 54.840 0.021 0.000 0.769 27 L CB -0.685 41.446 42.059 0.120 0.000 0.908 27 L HN 0.142 nan 8.230 nan 0.000 0.438 28 K N 0.769 121.176 120.400 0.012 0.000 2.063 28 K HA -0.205 4.117 4.320 0.004 0.000 0.208 28 K C 1.967 178.550 176.600 -0.029 0.000 1.048 28 K CA 1.610 57.899 56.287 0.003 0.000 0.928 28 K CB 0.033 32.541 32.500 0.014 0.000 0.713 28 K HN -0.052 nan 8.250 nan 0.000 0.442 29 K N -0.500 119.864 120.400 -0.059 0.000 2.116 29 K HA -0.009 4.314 4.320 0.004 0.000 0.203 29 K C 1.735 178.258 176.600 -0.128 0.000 1.052 29 K CA 1.115 57.352 56.287 -0.085 0.000 0.952 29 K CB -0.512 31.946 32.500 -0.070 0.000 0.729 29 K HN 0.334 nan 8.250 nan 0.000 0.446 30 W N 1.826 122.860 121.300 -0.444 0.000 2.358 30 W HA -0.197 4.465 4.660 0.004 0.000 0.303 30 W C 0.875 177.263 176.519 -0.218 0.000 1.208 30 W CA 1.585 58.661 57.345 -0.448 0.000 1.274 30 W CB 0.176 29.202 29.460 -0.722 0.000 1.138 30 W HN 0.163 nan 8.180 nan 0.000 0.515 31 E N -1.015 119.136 120.200 -0.080 0.000 2.285 31 E HA -0.056 4.297 4.350 0.004 0.000 0.194 31 E C 0.060 176.579 176.600 -0.134 0.000 0.997 31 E CA 0.800 57.137 56.400 -0.105 0.000 0.845 31 E CB 0.104 29.814 29.700 0.015 0.000 0.782 31 E HN -0.099 nan 8.360 nan 0.000 0.491 32 T N 2.446 116.928 114.554 -0.120 0.000 3.209 32 T HA 0.257 4.609 4.350 0.004 0.000 0.366 32 T C -2.627 172.006 174.700 -0.112 0.000 1.293 32 T CA -1.282 60.756 62.100 -0.103 0.000 1.417 32 T CB 1.408 70.241 68.868 -0.058 0.000 1.013 32 T HN -0.106 nan 8.240 nan 0.000 0.572 33 P HA 0.250 nan 4.420 nan 0.000 0.272 33 P C -0.088 177.156 177.300 -0.093 0.000 1.223 33 P CA -0.457 62.555 63.100 -0.146 0.000 0.784 33 P CB 0.503 32.078 31.700 -0.209 0.000 0.923 34 S N 1.595 117.249 115.700 -0.076 0.000 2.513 34 S HA 0.369 4.842 4.470 0.004 0.000 0.276 34 S C -0.387 174.188 174.600 -0.042 0.000 1.254 34 S CA -0.576 57.602 58.200 -0.037 0.000 1.053 34 S CB 0.397 63.590 63.200 -0.011 0.000 0.958 34 S HN 0.389 nan 8.310 nan 0.000 0.491 35 Q N 1.469 121.270 119.800 0.001 0.000 2.413 35 Q HA 0.436 4.779 4.340 0.004 0.000 0.276 35 Q C -0.517 175.540 176.000 0.096 0.000 1.099 35 Q CA -0.938 54.885 55.803 0.034 0.000 0.814 35 Q CB 1.421 30.183 28.738 0.039 0.000 1.379 35 Q HN 0.923 nan 8.270 nan 0.000 0.436 36 N N 1.080 119.882 118.700 0.169 0.000 2.667 36 N HA -0.187 4.555 4.740 0.004 0.000 0.263 36 N C -0.100 175.494 175.510 0.140 0.000 1.038 36 N CA 0.744 53.908 53.050 0.190 0.000 0.749 36 N CB -0.184 38.384 38.487 0.135 0.000 0.892 36 N HN 0.819 nan 8.380 nan 0.000 0.546 37 T N -2.287 112.388 114.554 0.201 0.000 3.086 37 T HA 0.588 4.940 4.350 0.004 0.000 0.250 37 T C 0.595 175.349 174.700 0.091 0.000 1.074 37 T CA 0.494 62.706 62.100 0.187 0.000 0.988 37 T CB 0.692 69.740 68.868 0.300 0.000 0.988 37 T HN 0.600 nan 8.240 nan 0.000 0.530 38 A N 0.281 123.086 122.820 -0.025 0.000 2.536 38 A HA 0.745 5.068 4.320 0.004 0.000 0.293 38 A C -1.800 175.249 177.584 -0.891 0.000 1.119 38 A CA -1.120 50.688 52.037 -0.382 0.000 0.654 38 A CB 1.169 19.950 19.000 -0.366 0.000 1.291 38 A HN 0.266 nan 8.150 nan 0.000 0.439 39 Q N -0.670 118.527 119.800 -1.007 0.000 2.451 39 Q HA 0.458 4.800 4.340 0.004 0.000 0.281 39 Q C 0.270 175.747 176.000 -0.872 0.000 1.099 39 Q CA -0.945 54.190 55.803 -1.114 0.000 0.806 39 Q CB 2.131 30.549 28.738 -0.534 0.000 1.419 39 Q HN 0.673 nan 8.270 nan 0.000 0.427 40 L N 1.816 122.679 121.223 -0.601 0.000 2.093 40 L HA -0.140 4.203 4.340 0.004 0.000 0.208 40 L C 1.263 178.131 176.870 -0.004 0.000 1.085 40 L CA 2.243 57.025 54.840 -0.097 0.000 0.755 40 L CB -0.216 41.766 42.059 -0.128 0.000 0.904 40 L HN 0.802 nan 8.230 nan 0.000 0.435 41 D N -1.751 118.574 120.400 -0.125 0.000 2.352 41 D HA -0.150 4.493 4.640 0.004 0.000 0.232 41 D C 1.394 177.569 176.300 -0.207 0.000 1.055 41 D CA 0.496 54.425 54.000 -0.118 0.000 0.891 41 D CB -0.423 40.306 40.800 -0.118 0.000 0.897 41 D HN 0.529 nan 8.370 nan 0.000 0.529 42 Q N -0.866 118.730 119.800 -0.340 0.000 2.319 42 Q HA 0.221 4.563 4.340 0.004 0.000 0.202 42 Q C -0.643 174.821 176.000 -0.894 0.000 0.896 42 Q CA 0.032 55.429 55.803 -0.678 0.000 0.942 42 Q CB 0.340 28.506 28.738 -0.953 0.000 1.083 42 Q HN 0.259 nan 8.270 nan 0.000 0.510 43 F N 0.142 119.949 119.950 -0.238 0.000 2.551 43 F HA 0.350 4.879 4.527 0.004 0.000 0.316 43 F C -0.127 175.633 175.800 -0.065 0.000 1.089 43 F CA -1.317 56.612 58.000 -0.118 0.000 0.915 43 F CB 1.632 40.616 39.000 -0.027 0.000 1.186 43 F HN -0.215 nan 8.300 nan 0.000 0.456 44 D N 1.805 122.298 120.400 0.155 0.000 2.193 44 D HA 0.178 4.820 4.640 0.004 0.000 0.244 44 D C -0.279 176.088 176.300 0.112 0.000 1.064 44 D CA -0.496 53.561 54.000 0.093 0.000 0.845 44 D CB 1.874 42.705 40.800 0.050 0.000 1.148 44 D HN 0.413 nan 8.370 nan 0.000 0.464 45 R N 3.318 123.865 120.500 0.080 0.000 2.389 45 R HA 0.132 4.474 4.340 0.004 0.000 0.295 45 R C 0.388 176.715 176.300 0.045 0.000 1.075 45 R CA -0.245 55.891 56.100 0.060 0.000 1.005 45 R CB 0.517 30.847 30.300 0.049 0.000 0.987 45 R HN 0.403 nan 8.270 nan 0.000 0.452 46 I N 2.308 122.895 120.570 0.030 0.000 3.393 46 I HA 0.204 4.376 4.170 0.004 0.000 0.250 46 I C 0.327 176.448 176.117 0.007 0.000 1.122 46 I CA 0.581 61.894 61.300 0.021 0.000 1.484 46 I CB -0.526 37.482 38.000 0.014 0.000 1.468 46 I HN 0.568 nan 8.210 nan 0.000 0.461 47 K N 0.314 120.702 120.400 -0.021 0.000 2.578 47 K HA 0.330 4.652 4.320 0.004 0.000 0.269 47 K C -1.199 175.382 176.600 -0.032 0.000 0.941 47 K CA -0.352 55.929 56.287 -0.010 0.000 0.847 47 K CB 2.062 34.559 32.500 -0.005 0.000 1.397 47 K HN -0.087 nan 8.250 nan 0.000 0.422 48 T N 4.089 118.649 114.554 0.010 0.000 2.851 48 T HA 0.233 4.586 4.350 0.004 0.000 0.298 48 T C 1.010 175.716 174.700 0.009 0.000 0.977 48 T CA -0.203 61.886 62.100 -0.020 0.000 1.126 48 T CB 0.420 69.291 68.868 0.005 0.000 0.916 48 T HN 0.471 nan 8.240 nan 0.000 0.529 49 L N 2.006 123.158 121.223 -0.118 0.000 2.638 49 L HA 0.447 4.789 4.340 0.004 0.000 0.232 49 L C 1.226 178.073 176.870 -0.039 0.000 1.099 49 L CA -0.232 54.538 54.840 -0.117 0.000 0.883 49 L CB 0.238 42.005 42.059 -0.486 0.000 1.136 49 L HN 0.797 nan 8.230 nan 0.000 0.492 50 G N -0.352 108.218 108.800 -0.385 0.000 2.387 50 G HA2 0.442 4.404 3.960 0.004 0.000 0.294 50 G HA3 0.442 4.404 3.960 0.004 0.000 0.294 50 G C -1.199 173.332 174.900 -0.614 0.000 1.509 50 G CA -0.105 44.648 45.100 -0.579 0.000 0.806 50 G HN -0.128 nan 8.290 nan 0.000 0.546 51 T N -2.002 112.219 114.554 -0.555 0.000 2.901 51 T HA 0.935 5.287 4.350 0.004 0.000 0.293 51 T C 0.263 174.841 174.700 -0.204 0.000 1.084 51 T CA -0.020 61.879 62.100 -0.334 0.000 1.008 51 T CB 2.168 70.864 68.868 -0.286 0.000 1.170 51 T HN 1.957 nan 8.240 nan 0.000 0.509 52 G N -0.215 108.478 108.800 -0.178 0.000 2.788 52 G HA2 0.508 4.471 3.960 0.004 0.000 0.293 52 G HA3 0.508 4.471 3.960 0.004 0.000 0.293 52 G C 0.564 175.317 174.900 -0.246 0.000 1.392 52 G CA -0.317 44.667 45.100 -0.192 0.000 0.810 52 G HN 0.639 nan 8.290 nan 0.000 0.508 53 S N -0.785 114.673 115.700 -0.402 0.000 2.365 53 S HA -0.103 4.370 4.470 0.004 0.000 0.225 53 S C 1.316 175.518 174.600 -0.664 0.000 1.039 53 S CA 1.872 59.673 58.200 -0.665 0.000 1.033 53 S CB -0.321 62.166 63.200 -1.188 0.000 0.887 53 S HN 0.405 nan 8.310 nan 0.000 0.447 54 F N 0.167 120.092 119.950 -0.041 0.000 2.654 54 F HA 0.538 5.067 4.527 0.004 0.000 0.303 54 F C 1.104 176.844 175.800 -0.100 0.000 1.099 54 F CA -0.198 57.767 58.000 -0.058 0.000 1.270 54 F CB 0.360 39.332 39.000 -0.047 0.000 1.024 54 F HN 0.260 nan 8.300 nan 0.000 0.548 55 G N 0.498 109.284 108.800 -0.023 0.000 2.435 55 G HA2 0.528 4.490 3.960 0.004 0.000 0.228 55 G HA3 0.528 4.490 3.960 0.004 0.000 0.228 55 G C -1.433 173.401 174.900 -0.111 0.000 1.198 55 G CA -0.902 44.156 45.100 -0.070 0.000 0.948 55 G HN 0.094 nan 8.290 nan 0.000 0.487 56 R N -1.241 119.185 120.500 -0.122 0.000 2.690 56 R HA 0.664 5.006 4.340 0.004 0.000 0.269 56 R C -2.024 174.200 176.300 -0.127 0.000 1.037 56 R CA -0.621 55.389 56.100 -0.149 0.000 0.877 56 R CB 1.271 31.478 30.300 -0.155 0.000 1.255 56 R HN 0.662 nan 8.270 nan 0.000 0.467 57 V N 2.017 121.846 119.914 -0.141 0.000 2.483 57 V HA 0.558 4.680 4.120 0.004 0.000 0.295 57 V C -0.127 175.895 176.094 -0.120 0.000 1.035 57 V CA -0.701 61.538 62.300 -0.101 0.000 0.896 57 V CB 1.548 33.328 31.823 -0.072 0.000 0.986 57 V HN 0.766 nan 8.190 nan 0.000 0.447 58 M N 4.612 124.158 119.600 -0.090 0.000 2.393 58 M HA 0.523 5.006 4.480 0.004 0.000 0.299 58 M C -1.362 174.875 176.300 -0.105 0.000 1.103 58 M CA -0.571 54.673 55.300 -0.093 0.000 0.910 58 M CB 1.981 34.550 32.600 -0.051 0.000 1.659 58 M HN 0.550 nan 8.290 nan 0.000 0.445 59 L N 6.104 127.227 121.223 -0.167 0.000 2.360 59 L HA 0.552 4.895 4.340 0.004 0.000 0.276 59 L C -0.954 175.874 176.870 -0.070 0.000 1.121 59 L CA -0.369 54.332 54.840 -0.233 0.000 0.845 59 L CB 0.635 42.445 42.059 -0.415 0.000 1.143 59 L HN 0.702 nan 8.230 nan 0.000 0.452 60 V N 2.368 122.297 119.914 0.025 0.000 3.074 60 V HA 0.622 4.744 4.120 0.004 0.000 0.314 60 V C -0.796 175.444 176.094 0.243 0.000 1.117 60 V CA -1.123 61.259 62.300 0.137 0.000 1.014 60 V CB 2.052 33.955 31.823 0.133 0.000 1.057 60 V HN 0.770 nan 8.190 nan 0.000 0.438 61 K N 0.841 121.392 120.400 0.252 0.000 2.426 61 K HA 0.420 4.742 4.320 0.004 0.000 0.254 61 K C -1.110 175.652 176.600 0.270 0.000 0.936 61 K CA -0.673 55.714 56.287 0.168 0.000 0.801 61 K CB 1.351 33.842 32.500 -0.016 0.000 1.139 61 K HN 1.091 nan 8.250 nan 0.000 0.424 62 H N 3.572 122.788 119.070 0.244 0.000 2.899 62 H HA 0.050 4.608 4.556 0.004 0.000 0.303 62 H C 0.623 175.898 175.328 -0.088 0.000 1.042 62 H CA 0.657 56.704 56.048 -0.003 0.000 1.479 62 H CB 0.924 30.780 29.762 0.156 0.000 1.493 62 H HN 0.603 nan 8.280 nan 0.000 0.534 63 K N 3.261 123.481 120.400 -0.300 0.000 2.097 63 K HA -0.157 4.166 4.320 0.004 0.000 0.206 63 K C 1.502 178.070 176.600 -0.053 0.000 1.049 63 K CA 1.728 57.919 56.287 -0.160 0.000 0.933 63 K CB 0.207 32.574 32.500 -0.222 0.000 0.717 63 K HN 0.735 nan 8.250 nan 0.000 0.442 64 E N 0.145 120.352 120.200 0.012 0.000 2.060 64 E HA -0.082 4.270 4.350 0.004 0.000 0.189 64 E C 2.133 178.804 176.600 0.119 0.000 0.974 64 E CA 1.298 57.744 56.400 0.076 0.000 0.808 64 E CB 0.158 29.904 29.700 0.078 0.000 0.768 64 E HN 0.283 nan 8.360 nan 0.000 0.453 65 S N -0.694 115.134 115.700 0.213 0.000 2.470 65 S HA 0.091 4.563 4.470 0.004 0.000 0.225 65 S C 1.760 176.391 174.600 0.051 0.000 1.006 65 S CA 0.669 58.902 58.200 0.055 0.000 0.934 65 S CB 0.400 63.548 63.200 -0.086 0.000 0.778 65 S HN 0.381 nan 8.310 nan 0.000 0.517 66 G N 1.335 110.183 108.800 0.081 0.000 2.179 66 G HA2 -0.286 3.676 3.960 0.004 0.000 0.260 66 G HA3 -0.286 3.676 3.960 0.004 0.000 0.260 66 G C -0.162 174.687 174.900 -0.084 0.000 0.977 66 G CA 0.126 45.223 45.100 -0.005 0.000 0.641 66 G HN 0.658 nan 8.290 nan 0.000 0.533 67 N N 0.820 119.505 118.700 -0.026 0.000 2.508 67 N HA 0.384 5.126 4.740 0.004 0.000 0.264 67 N C 0.080 175.429 175.510 -0.268 0.000 1.216 67 N CA -0.333 52.628 53.050 -0.148 0.000 0.943 67 N CB 0.350 38.728 38.487 -0.183 0.000 1.113 67 N HN 0.280 nan 8.380 nan 0.000 0.447 68 H N 1.425 120.373 119.070 -0.204 0.000 2.502 68 H HA 0.262 4.820 4.556 0.004 0.000 0.327 68 H C -0.786 174.323 175.328 -0.366 0.000 1.099 68 H CA 0.310 56.267 56.048 -0.151 0.000 1.323 68 H CB 0.592 30.325 29.762 -0.050 0.000 1.450 68 H HN 0.527 nan 8.280 nan 0.000 0.502 69 Y N -0.642 119.829 120.300 0.285 0.000 2.588 69 Y HA 0.434 4.986 4.550 0.004 0.000 0.343 69 Y C -0.240 175.727 175.900 0.112 0.000 1.065 69 Y CA -1.158 57.092 58.100 0.250 0.000 1.038 69 Y CB 1.679 40.322 38.460 0.304 0.000 1.297 69 Y HN 0.667 nan 8.280 nan 0.000 0.467 70 A N 3.309 126.321 122.820 0.320 0.000 2.252 70 A HA 0.598 4.920 4.320 0.004 0.000 0.309 70 A C -0.702 176.947 177.584 0.107 0.000 1.285 70 A CA -0.520 51.613 52.037 0.161 0.000 0.900 70 A CB 0.141 19.265 19.000 0.206 0.000 1.157 70 A HN 0.789 nan 8.150 nan 0.000 0.536 71 M N 3.691 123.302 119.600 0.017 0.000 2.101 71 M HA 0.334 4.817 4.480 0.004 0.000 0.340 71 M C -0.319 175.966 176.300 -0.024 0.000 1.057 71 M CA -0.382 54.900 55.300 -0.030 0.000 0.984 71 M CB 0.692 33.227 32.600 -0.107 0.000 1.560 71 M HN 0.659 nan 8.290 nan 0.000 0.435 72 K N 6.136 126.525 120.400 -0.018 0.000 2.276 72 K HA 0.477 4.799 4.320 0.004 0.000 0.285 72 K C -1.449 175.083 176.600 -0.114 0.000 1.062 72 K CA -0.273 55.987 56.287 -0.045 0.000 0.918 72 K CB 0.620 33.117 32.500 -0.006 0.000 1.055 72 K HN 0.740 nan 8.250 nan 0.000 0.477 73 I N 5.824 126.295 120.570 -0.165 0.000 2.355 73 I HA 0.227 4.400 4.170 0.004 0.000 0.288 73 I C -1.090 174.843 176.117 -0.307 0.000 0.999 73 I CA -1.098 59.998 61.300 -0.340 0.000 1.163 73 I CB 1.248 39.105 38.000 -0.240 0.000 1.316 73 I HN 0.373 nan 8.210 nan 0.000 0.454 74 L N 5.922 126.902 121.223 -0.405 0.000 2.341 74 L HA 0.363 4.706 4.340 0.004 0.000 0.278 74 L C 0.036 176.700 176.870 -0.344 0.000 1.005 74 L CA -0.329 54.348 54.840 -0.273 0.000 0.818 74 L CB 1.520 43.449 42.059 -0.217 0.000 1.259 74 L HN 0.499 nan 8.230 nan 0.000 0.418 75 D N 3.299 123.579 120.400 -0.200 0.000 2.339 75 D HA 0.038 4.680 4.640 0.004 0.000 0.256 75 D C 0.814 176.961 176.300 -0.254 0.000 1.214 75 D CA -0.050 53.828 54.000 -0.203 0.000 0.877 75 D CB 1.062 41.811 40.800 -0.084 0.000 1.111 75 D HN 0.489 nan 8.370 nan 0.000 0.478 76 K N 2.502 122.681 120.400 -0.369 0.000 2.074 76 K HA -0.212 4.110 4.320 0.004 0.000 0.209 76 K C 1.880 178.408 176.600 -0.119 0.000 1.048 76 K CA 1.370 57.393 56.287 -0.439 0.000 0.926 76 K CB 0.163 32.364 32.500 -0.498 0.000 0.713 76 K HN 0.567 nan 8.250 nan 0.000 0.444 77 Q N 0.105 119.858 119.800 -0.078 0.000 2.172 77 Q HA -0.110 4.233 4.340 0.004 0.000 0.200 77 Q C 2.332 178.310 176.000 -0.037 0.000 0.964 77 Q CA 1.537 57.328 55.803 -0.021 0.000 0.855 77 Q CB -0.028 28.702 28.738 -0.014 0.000 0.918 77 Q HN 0.308 nan 8.270 nan 0.000 0.444 78 K N 0.395 120.763 120.400 -0.053 0.000 2.217 78 K HA -0.022 4.301 4.320 0.004 0.000 0.202 78 K C 1.897 178.321 176.600 -0.295 0.000 1.051 78 K CA 1.085 57.365 56.287 -0.012 0.000 0.952 78 K CB -0.680 31.919 32.500 0.164 0.000 0.736 78 K HN 0.057 nan 8.250 nan 0.000 0.453 79 V N 0.540 120.169 119.914 -0.475 0.000 2.323 79 V HA -0.193 3.929 4.120 0.004 0.000 0.244 79 V C 2.439 178.345 176.094 -0.314 0.000 1.041 79 V CA 1.531 63.388 62.300 -0.737 0.000 1.025 79 V CB -0.047 31.581 31.823 -0.325 0.000 0.656 79 V HN 0.359 nan 8.190 nan 0.000 0.451 80 V N 0.480 120.342 119.914 -0.087 0.000 2.332 80 V HA -0.289 3.833 4.120 0.004 0.000 0.248 80 V C 2.977 179.040 176.094 -0.052 0.000 1.055 80 V CA 2.669 64.944 62.300 -0.043 0.000 1.038 80 V CB -1.180 30.654 31.823 0.018 0.000 0.651 80 V HN 0.691 nan 8.190 nan 0.000 0.450 81 K N -0.231 120.143 120.400 -0.044 0.000 2.032 81 K HA -0.073 4.250 4.320 0.004 0.000 0.209 81 K C 1.274 177.885 176.600 0.018 0.000 1.048 81 K CA 1.720 58.005 56.287 -0.002 0.000 0.927 81 K CB -0.644 31.870 32.500 0.023 0.000 0.712 81 K HN 0.446 nan 8.250 nan 0.000 0.441 82 L N 1.385 122.618 121.223 0.017 0.000 2.701 82 L HA 0.288 4.630 4.340 0.004 0.000 0.237 82 L C 0.022 176.922 176.870 0.051 0.000 1.204 82 L CA -0.647 54.250 54.840 0.096 0.000 1.109 82 L CB 0.289 42.519 42.059 0.284 0.000 1.409 82 L HN 0.291 nan 8.230 nan 0.000 0.428 83 K N 2.205 122.615 120.400 0.017 0.000 2.302 83 K HA -0.192 4.130 4.320 0.004 0.000 0.243 83 K C 0.192 176.833 176.600 0.068 0.000 1.286 83 K CA 0.967 57.258 56.287 0.006 0.000 1.265 83 K CB 0.138 32.642 32.500 0.007 0.000 0.722 83 K HN 0.435 nan 8.250 nan 0.000 0.532 84 Q N 3.591 123.417 119.800 0.043 0.000 2.013 84 Q HA 0.083 4.425 4.340 0.004 0.000 0.233 84 Q C 0.926 177.000 176.000 0.123 0.000 0.834 84 Q CA -0.084 55.844 55.803 0.209 0.000 1.040 84 Q CB -0.011 28.966 28.738 0.397 0.000 1.248 84 Q HN 0.615 nan 8.270 nan 0.000 0.425 85 I N 1.481 122.055 120.570 0.006 0.000 2.163 85 I HA -0.331 3.841 4.170 0.004 0.000 0.243 85 I C 2.676 178.812 176.117 0.033 0.000 1.085 85 I CA 2.328 63.618 61.300 -0.016 0.000 1.347 85 I CB -0.259 37.592 38.000 -0.248 0.000 1.044 85 I HN 0.408 nan 8.210 nan 0.000 0.408 86 E N 0.437 120.611 120.200 -0.043 0.000 2.085 86 E HA -0.292 4.060 4.350 0.004 0.000 0.194 86 E C 1.841 178.467 176.600 0.043 0.000 0.994 86 E CA 1.961 58.331 56.400 -0.049 0.000 0.801 86 E CB -1.333 28.274 29.700 -0.154 0.000 0.743 86 E HN 0.710 nan 8.360 nan 0.000 0.453 87 H N 0.121 119.297 119.070 0.175 0.000 2.353 87 H HA -0.066 4.492 4.556 0.004 0.000 0.300 87 H C 2.783 178.254 175.328 0.239 0.000 1.090 87 H CA 2.277 58.465 56.048 0.233 0.000 1.327 87 H CB 0.090 30.028 29.762 0.293 0.000 1.383 87 H HN 0.596 nan 8.280 nan 0.000 0.508 88 T N -0.936 113.831 114.554 0.355 0.000 2.951 88 T HA -0.050 4.302 4.350 0.004 0.000 0.268 88 T C 1.965 176.885 174.700 0.366 0.000 1.073 88 T CA 0.649 62.947 62.100 0.330 0.000 1.134 88 T CB -0.280 68.762 68.868 0.291 0.000 0.884 88 T HN 0.226 nan 8.240 nan 0.000 0.479 89 L N 0.874 122.288 121.223 0.318 0.000 2.109 89 L HA 0.041 4.384 4.340 0.004 0.000 0.207 89 L C 2.682 179.670 176.870 0.196 0.000 1.086 89 L CA 1.339 56.337 54.840 0.263 0.000 0.760 89 L CB -0.709 41.450 42.059 0.166 0.000 0.910 89 L HN 0.364 nan 8.230 nan 0.000 0.437 90 N N -0.159 118.681 118.700 0.234 0.000 2.084 90 N HA -0.256 4.487 4.740 0.004 0.000 0.190 90 N C 1.783 177.485 175.510 0.321 0.000 1.030 90 N CA 1.217 54.442 53.050 0.292 0.000 0.849 90 N CB -0.054 38.631 38.487 0.330 0.000 1.012 90 N HN 0.339 nan 8.380 nan 0.000 0.423 91 E N 1.626 122.014 120.200 0.313 0.000 2.049 91 E HA -0.277 4.075 4.350 0.004 0.000 0.198 91 E C 2.007 178.743 176.600 0.226 0.000 1.007 91 E CA 1.226 57.813 56.400 0.312 0.000 0.809 91 E CB 0.083 29.953 29.700 0.283 0.000 0.749 91 E HN 0.157 nan 8.360 nan 0.000 0.450 92 K N 0.821 121.310 120.400 0.149 0.000 2.025 92 K HA -0.189 4.133 4.320 0.004 0.000 0.207 92 K C 2.340 178.911 176.600 -0.048 0.000 1.049 92 K CA 1.307 57.577 56.287 -0.029 0.000 0.933 92 K CB -0.248 32.059 32.500 -0.323 0.000 0.714 92 K HN 0.043 nan 8.250 nan 0.000 0.438 93 R N 0.463 120.953 120.500 -0.016 0.000 2.096 93 R HA -0.037 4.305 4.340 0.004 0.000 0.235 93 R C 2.443 178.861 176.300 0.197 0.000 1.127 93 R CA 1.231 57.302 56.100 -0.048 0.000 0.968 93 R CB -0.152 30.010 30.300 -0.230 0.000 0.861 93 R HN 0.219 nan 8.270 nan 0.000 0.440 94 I N 0.514 121.321 120.570 0.395 0.000 2.163 94 I HA -0.295 3.877 4.170 0.004 0.000 0.240 94 I C 2.280 178.540 176.117 0.238 0.000 1.081 94 I CA 1.070 62.671 61.300 0.502 0.000 1.353 94 I CB -0.238 38.073 38.000 0.518 0.000 1.054 94 I HN 0.233 nan 8.210 nan 0.000 0.407 95 L N 0.507 121.762 121.223 0.055 0.000 2.043 95 L HA -0.273 4.069 4.340 0.004 0.000 0.212 95 L C 2.776 179.633 176.870 -0.022 0.000 1.075 95 L CA 1.460 56.236 54.840 -0.107 0.000 0.752 95 L CB -0.618 41.388 42.059 -0.089 0.000 0.891 95 L HN 0.430 nan 8.230 nan 0.000 0.432 96 Q N 0.218 120.021 119.800 0.004 0.000 2.170 96 Q HA -0.196 4.146 4.340 0.004 0.000 0.203 96 Q C 1.918 177.935 176.000 0.028 0.000 0.976 96 Q CA 1.942 57.739 55.803 -0.010 0.000 0.858 96 Q CB 0.058 28.760 28.738 -0.059 0.000 0.907 96 Q HN 0.517 nan 8.270 nan 0.000 0.433 97 A N 0.610 123.485 122.820 0.091 0.000 2.095 97 A HA 0.186 4.509 4.320 0.004 0.000 0.212 97 A C 1.211 178.976 177.584 0.302 0.000 1.162 97 A CA 0.519 52.606 52.037 0.083 0.000 0.753 97 A CB -0.155 18.775 19.000 -0.117 0.000 0.840 97 A HN 0.244 nan 8.150 nan 0.000 0.468 98 V N -1.728 118.407 119.914 0.369 0.000 3.170 98 V HA 0.652 4.775 4.120 0.004 0.000 0.309 98 V C -0.389 175.869 176.094 0.273 0.000 1.071 98 V CA -0.573 61.994 62.300 0.444 0.000 1.063 98 V CB 1.190 33.247 31.823 0.390 0.000 1.123 98 V HN 0.404 nan 8.190 nan 0.000 0.464 99 N N 0.723 119.598 118.700 0.291 0.000 2.905 99 N HA 0.480 5.222 4.740 0.004 0.000 0.255 99 N C -1.716 173.785 175.510 -0.016 0.000 1.199 99 N CA -0.323 52.796 53.050 0.115 0.000 0.911 99 N CB 1.210 39.766 38.487 0.115 0.000 1.550 99 N HN 0.908 nan 8.380 nan 0.000 0.599 100 F N 4.214 123.984 119.950 -0.299 0.000 2.650 100 F HA 0.502 5.032 4.527 0.004 0.000 0.310 100 F C -1.713 173.888 175.800 -0.332 0.000 1.112 100 F CA -1.532 56.206 58.000 -0.436 0.000 0.986 100 F CB 2.202 40.747 39.000 -0.758 0.000 1.285 100 F HN 0.243 nan 8.300 nan 0.000 0.440 101 P HA -0.130 nan 4.420 nan 0.000 0.223 101 P C 0.505 177.443 177.300 -0.604 0.000 1.144 101 P CA 1.434 64.003 63.100 -0.885 0.000 0.783 101 P CB -0.007 30.895 31.700 -1.331 0.000 0.771 102 F N -0.893 119.000 119.950 -0.096 0.000 2.654 102 F HA 0.334 4.864 4.527 0.004 0.000 0.303 102 F C 1.014 176.901 175.800 0.145 0.000 1.099 102 F CA -0.740 57.298 58.000 0.064 0.000 1.270 102 F CB -0.341 38.736 39.000 0.127 0.000 1.024 102 F HN -0.240 nan 8.300 nan 0.000 0.548 103 L N 0.287 121.657 121.223 0.244 0.000 2.329 103 L HA 0.471 4.813 4.340 0.004 0.000 0.279 103 L C -0.038 176.921 176.870 0.147 0.000 1.014 103 L CA -1.085 53.899 54.840 0.241 0.000 0.814 103 L CB 2.307 44.506 42.059 0.233 0.000 1.257 103 L HN -0.293 nan 8.230 nan 0.000 0.424 104 V N 3.002 123.017 119.914 0.168 0.000 2.585 104 V HA 0.216 4.338 4.120 0.004 0.000 0.296 104 V C 0.614 176.746 176.094 0.062 0.000 1.035 104 V CA -0.171 62.203 62.300 0.124 0.000 1.084 104 V CB 1.062 32.985 31.823 0.166 0.000 0.953 104 V HN 0.847 nan 8.190 nan 0.000 0.483 105 K N 6.526 126.958 120.400 0.053 0.000 2.297 105 K HA 0.512 4.834 4.320 0.004 0.000 0.286 105 K C -0.614 176.000 176.600 0.023 0.000 1.053 105 K CA -0.461 55.840 56.287 0.023 0.000 0.940 105 K CB 0.992 33.502 32.500 0.018 0.000 1.019 105 K HN 0.808 nan 8.250 nan 0.000 0.475 106 L N 2.987 124.204 121.223 -0.010 0.000 2.342 106 L HA 0.232 4.574 4.340 0.004 0.000 0.285 106 L C 0.972 177.788 176.870 -0.090 0.000 1.095 106 L CA 0.101 54.929 54.840 -0.021 0.000 0.843 106 L CB 0.878 42.922 42.059 -0.024 0.000 1.201 106 L HN 0.824 nan 8.230 nan 0.000 0.445 107 E N 4.607 124.708 120.200 -0.166 0.000 2.060 107 E HA 0.092 4.445 4.350 0.004 0.000 0.189 107 E C -0.357 175.802 176.600 -0.735 0.000 0.974 107 E CA 1.137 57.232 56.400 -0.507 0.000 0.808 107 E CB 0.066 29.363 29.700 -0.672 0.000 0.768 107 E HN 0.528 nan 8.360 nan 0.000 0.453 108 F N -0.589 119.381 119.950 0.032 0.000 2.626 108 F HA 0.382 4.911 4.527 0.004 0.000 0.311 108 F C -0.171 175.702 175.800 0.121 0.000 1.088 108 F CA -1.108 56.954 58.000 0.103 0.000 0.949 108 F CB 2.011 41.130 39.000 0.198 0.000 1.322 108 F HN -0.286 nan 8.300 nan 0.000 0.461 109 S N 1.241 117.181 115.700 0.400 0.000 2.537 109 S HA 0.913 5.385 4.470 0.004 0.000 0.270 109 S C -1.338 173.546 174.600 0.474 0.000 1.142 109 S CA -0.744 57.624 58.200 0.281 0.000 0.870 109 S CB 2.173 65.389 63.200 0.026 0.000 1.112 109 S HN 0.978 nan 8.310 nan 0.000 0.466 110 F N -1.066 119.114 119.950 0.384 0.000 2.858 110 F HA 0.829 5.358 4.527 0.004 0.000 0.319 110 F C -1.639 174.434 175.800 0.456 0.000 1.166 110 F CA -1.166 57.040 58.000 0.343 0.000 0.899 110 F CB 0.989 40.082 39.000 0.155 0.000 1.332 110 F HN 0.884 nan 8.300 nan 0.000 0.461 111 K N -0.161 120.536 120.400 0.496 0.000 2.512 111 K HA 0.766 5.088 4.320 0.004 0.000 0.263 111 K C -2.141 174.653 176.600 0.324 0.000 0.966 111 K CA -0.752 55.696 56.287 0.268 0.000 0.851 111 K CB 2.965 35.460 32.500 -0.008 0.000 1.395 111 K HN 0.782 nan 8.250 nan 0.000 0.440 112 D N -0.196 120.362 120.400 0.262 0.000 2.846 112 D HA 0.209 4.852 4.640 0.004 0.000 0.273 112 D C 0.264 176.612 176.300 0.081 0.000 1.145 112 D CA -0.596 53.519 54.000 0.192 0.000 1.091 112 D CB -0.103 40.846 40.800 0.248 0.000 1.364 112 D HN 0.439 nan 8.370 nan 0.000 0.613 113 N N -0.821 117.917 118.700 0.064 0.000 2.272 113 N HA -0.066 4.676 4.740 0.004 0.000 0.185 113 N C 1.052 176.556 175.510 -0.011 0.000 1.014 113 N CA 1.221 54.287 53.050 0.027 0.000 0.870 113 N CB -0.099 38.405 38.487 0.029 0.000 0.975 113 N HN 0.346 nan 8.380 nan 0.000 0.433 114 S N -0.661 115.024 115.700 -0.025 0.000 2.613 114 S HA 0.220 4.692 4.470 0.004 0.000 0.235 114 S C 0.312 174.789 174.600 -0.205 0.000 1.073 114 S CA -0.340 57.809 58.200 -0.084 0.000 0.899 114 S CB 0.777 63.947 63.200 -0.049 0.000 0.818 114 S HN 0.255 nan 8.310 nan 0.000 0.484 115 N N 0.659 119.211 118.700 -0.247 0.000 2.469 115 N HA 0.538 5.281 4.740 0.004 0.000 0.286 115 N C -1.437 173.663 175.510 -0.682 0.000 1.275 115 N CA -0.502 52.231 53.050 -0.528 0.000 0.790 115 N CB 1.302 39.351 38.487 -0.729 0.000 1.446 115 N HN 0.056 nan 8.380 nan 0.000 0.501 116 L N 1.110 121.782 121.223 -0.919 0.000 2.334 116 L HA 0.515 4.858 4.340 0.004 0.000 0.276 116 L C -1.218 175.094 176.870 -0.929 0.000 1.014 116 L CA -0.739 53.483 54.840 -1.029 0.000 0.815 116 L CB 0.787 42.103 42.059 -1.239 0.000 1.268 116 L HN 0.434 nan 8.230 nan 0.000 0.428 117 Y N 2.496 122.508 120.300 -0.479 0.000 2.406 117 Y HA 0.568 5.120 4.550 0.004 0.000 0.340 117 Y C -0.234 175.532 175.900 -0.224 0.000 0.975 117 Y CA -0.653 57.148 58.100 -0.498 0.000 1.056 117 Y CB 2.152 39.884 38.460 -1.213 0.000 1.210 117 Y HN 0.421 nan 8.280 nan 0.000 0.448 118 M N 3.980 123.592 119.600 0.020 0.000 2.093 118 M HA 0.455 4.938 4.480 0.004 0.000 0.297 118 M C -1.398 174.923 176.300 0.035 0.000 0.938 118 M CA -0.735 54.609 55.300 0.072 0.000 0.920 118 M CB 1.690 34.358 32.600 0.114 0.000 1.517 118 M HN 0.329 nan 8.290 nan 0.000 0.427 119 V N 5.124 125.076 119.914 0.063 0.000 2.304 119 V HA 0.392 4.514 4.120 0.004 0.000 0.269 119 V C 0.153 176.307 176.094 0.099 0.000 1.036 119 V CA -0.219 62.124 62.300 0.070 0.000 0.840 119 V CB 0.533 32.431 31.823 0.125 0.000 1.036 119 V HN 0.905 nan 8.190 nan 0.000 0.466 120 M N 2.143 121.829 119.600 0.142 0.000 2.369 120 M HA 0.445 4.927 4.480 0.004 0.000 0.291 120 M C 0.476 176.955 176.300 0.299 0.000 1.178 120 M CA -0.437 54.964 55.300 0.168 0.000 0.996 120 M CB 0.937 33.626 32.600 0.148 0.000 1.472 120 M HN 0.516 nan 8.290 nan 0.000 0.496 121 E N 0.543 120.888 120.200 0.242 0.000 2.373 121 E HA -0.008 4.344 4.350 0.004 0.000 0.267 121 E C -1.663 175.088 176.600 0.251 0.000 1.032 121 E CA -0.168 56.383 56.400 0.252 0.000 0.889 121 E CB 0.684 30.471 29.700 0.146 0.000 0.984 121 E HN 0.430 nan 8.360 nan 0.000 0.425 122 Y N 4.515 124.874 120.300 0.097 0.000 2.404 122 Y HA 0.233 4.785 4.550 0.004 0.000 0.344 122 Y C -0.893 175.036 175.900 0.049 0.000 0.995 122 Y CA -0.691 57.444 58.100 0.058 0.000 1.201 122 Y CB 0.655 39.128 38.460 0.022 0.000 1.151 122 Y HN 0.178 nan 8.280 nan 0.000 0.517 123 V N 8.181 127.831 119.914 -0.439 0.000 2.277 123 V HA 0.300 4.422 4.120 0.004 0.000 0.269 123 V C 0.997 176.692 176.094 -0.665 0.000 1.036 123 V CA 0.112 62.179 62.300 -0.388 0.000 0.821 123 V CB 0.182 31.969 31.823 -0.061 0.000 1.052 123 V HN 1.017 nan 8.190 nan 0.000 0.462 124 A N 3.745 125.978 122.820 -0.978 0.000 2.125 124 A HA 0.005 4.327 4.320 0.004 0.000 0.219 124 A C 2.189 179.403 177.584 -0.618 0.000 1.156 124 A CA 1.531 53.026 52.037 -0.905 0.000 0.671 124 A CB -0.312 17.977 19.000 -1.185 0.000 0.794 124 A HN 0.887 nan 8.150 nan 0.000 0.459 125 G N -1.063 107.449 108.800 -0.480 0.000 2.598 125 G HA2 0.379 4.341 3.960 0.004 0.000 0.215 125 G HA3 0.379 4.341 3.960 0.004 0.000 0.215 125 G C 1.059 175.879 174.900 -0.132 0.000 1.131 125 G CA 0.639 45.641 45.100 -0.164 0.000 0.785 125 G HN 1.644 nan 8.290 nan 0.000 0.539 126 G N -0.343 108.142 108.800 -0.525 0.000 2.782 126 G HA2 -0.181 3.781 3.960 0.004 0.000 0.228 126 G HA3 -0.181 3.781 3.960 0.004 0.000 0.228 126 G C -0.362 174.337 174.900 -0.334 0.000 1.372 126 G CA -0.340 44.157 45.100 -1.005 0.000 0.862 126 G HN 0.490 nan 8.290 nan 0.000 0.547 127 E N -0.283 119.746 120.200 -0.285 0.000 2.383 127 E HA 0.289 4.642 4.350 0.004 0.000 0.264 127 E C 1.666 178.297 176.600 0.051 0.000 1.050 127 E CA -0.108 56.281 56.400 -0.020 0.000 0.896 127 E CB 0.923 30.657 29.700 0.057 0.000 0.982 127 E HN 0.532 nan 8.360 nan 0.000 0.424 128 M N 3.140 122.816 119.600 0.126 0.000 2.213 128 M HA -0.169 4.313 4.480 0.004 0.000 0.263 128 M C 1.673 178.086 176.300 0.188 0.000 1.062 128 M CA 1.471 56.875 55.300 0.173 0.000 1.105 128 M CB -0.063 32.573 32.600 0.060 0.000 1.385 128 M HN 0.705 nan 8.290 nan 0.000 0.417 129 F N 0.633 120.594 119.950 0.019 0.000 2.091 129 F HA -0.297 4.232 4.527 0.003 0.000 0.299 129 F C 2.261 178.035 175.800 -0.043 0.000 1.103 129 F CA 2.320 60.321 58.000 0.002 0.000 1.228 129 F CB -0.447 38.565 39.000 0.019 0.000 0.984 129 F HN 0.157 nan 8.300 nan 0.000 0.477 130 S N -0.741 115.021 115.700 0.103 0.000 2.359 130 S HA -0.276 4.196 4.470 0.004 0.000 0.224 130 S C 1.658 176.157 174.600 -0.168 0.000 1.035 130 S CA 1.852 60.001 58.200 -0.086 0.000 1.018 130 S CB -0.826 62.231 63.200 -0.238 0.000 0.876 130 S HN 0.616 nan 8.310 nan 0.000 0.448 131 H N 0.165 119.250 119.070 0.026 0.000 2.395 131 H HA 0.082 4.640 4.556 0.004 0.000 0.299 131 H C 2.123 177.391 175.328 -0.101 0.000 1.070 131 H CA 0.998 57.036 56.048 -0.017 0.000 1.356 131 H CB -0.151 29.634 29.762 0.038 0.000 1.401 131 H HN 0.154 nan 8.280 nan 0.000 0.524 132 L N 0.840 122.008 121.223 -0.092 0.000 2.046 132 L HA -0.125 4.217 4.340 0.004 0.000 0.208 132 L C 2.084 178.702 176.870 -0.420 0.000 1.077 132 L CA 1.511 56.027 54.840 -0.540 0.000 0.747 132 L CB -0.216 41.496 42.059 -0.579 0.000 0.896 132 L HN 0.054 nan 8.230 nan 0.000 0.432 133 R N -0.249 120.023 120.500 -0.379 0.000 2.075 133 R HA -0.134 4.208 4.340 0.004 0.000 0.232 133 R C 2.401 178.584 176.300 -0.196 0.000 1.126 133 R CA 1.568 57.467 56.100 -0.336 0.000 0.963 133 R CB -0.803 29.242 30.300 -0.424 0.000 0.858 133 R HN 0.431 nan 8.270 nan 0.000 0.435 134 R N 0.541 120.959 120.500 -0.137 0.000 2.081 134 R HA 0.000 4.343 4.340 0.004 0.000 0.235 134 R C 2.179 178.439 176.300 -0.067 0.000 1.131 134 R CA 1.292 57.352 56.100 -0.067 0.000 0.960 134 R CB -0.345 29.951 30.300 -0.006 0.000 0.856 134 R HN 0.201 nan 8.270 nan 0.000 0.436 135 I N -0.692 119.822 120.570 -0.093 0.000 3.059 135 I HA 0.058 4.230 4.170 0.004 0.000 0.270 135 I C 1.184 177.238 176.117 -0.105 0.000 1.238 135 I CA 1.073 62.328 61.300 -0.075 0.000 1.478 135 I CB 0.155 38.138 38.000 -0.028 0.000 1.097 135 I HN 0.604 nan 8.210 nan 0.000 0.455 136 G N 1.823 110.528 108.800 -0.158 0.000 3.757 136 G HA2 -0.314 3.648 3.960 0.004 0.000 0.215 136 G HA3 -0.314 3.648 3.960 0.004 0.000 0.215 136 G C 0.498 175.279 174.900 -0.199 0.000 1.411 136 G CA 0.229 45.242 45.100 -0.144 0.000 0.896 136 G HN 0.561 nan 8.290 nan 0.000 0.581 137 R N -0.915 119.462 120.500 -0.204 0.000 2.710 137 R HA 0.695 5.038 4.340 0.004 0.000 0.270 137 R C -1.322 174.889 176.300 -0.149 0.000 1.021 137 R CA -1.012 54.942 56.100 -0.242 0.000 0.889 137 R CB 0.621 30.856 30.300 -0.108 0.000 1.243 137 R HN 0.272 nan 8.270 nan 0.000 0.464 138 F N 1.020 120.962 119.950 -0.012 0.000 2.399 138 F HA 0.400 4.929 4.527 0.004 0.000 0.328 138 F C 1.103 176.921 175.800 0.029 0.000 1.084 138 F CA -0.756 57.249 58.000 0.009 0.000 1.053 138 F CB 1.699 40.645 39.000 -0.089 0.000 1.209 138 F HN 0.728 nan 8.300 nan 0.000 0.502 139 S N 0.521 116.382 115.700 0.268 0.000 2.589 139 S HA 0.110 4.582 4.470 0.004 0.000 0.265 139 S C 0.891 175.571 174.600 0.133 0.000 1.342 139 S CA -0.514 57.766 58.200 0.132 0.000 1.005 139 S CB 0.634 63.870 63.200 0.059 0.000 0.909 139 S HN 0.702 nan 8.310 nan 0.000 0.555 140 E N 1.170 121.424 120.200 0.091 0.000 2.110 140 E HA -0.080 4.272 4.350 0.004 0.000 0.193 140 E C -0.791 175.776 176.600 -0.055 0.000 0.988 140 E CA 1.212 57.682 56.400 0.117 0.000 0.804 140 E CB -1.318 28.469 29.700 0.145 0.000 0.745 140 E HN 0.590 nan 8.360 nan 0.000 0.458 141 P HA -0.185 nan 4.420 nan 0.000 0.216 141 P C 1.112 178.322 177.300 -0.150 0.000 1.150 141 P CA 1.280 64.260 63.100 -0.199 0.000 0.837 141 P CB -0.050 31.541 31.700 -0.182 0.000 0.786 142 H N -0.860 118.073 119.070 -0.230 0.000 2.333 142 H HA -0.014 4.544 4.556 0.004 0.000 0.302 142 H C 1.868 176.976 175.328 -0.367 0.000 1.075 142 H CA 0.997 56.817 56.048 -0.380 0.000 1.348 142 H CB -0.064 29.488 29.762 -0.349 0.000 1.393 142 H HN -0.020 nan 8.280 nan 0.000 0.509 143 A N 1.230 124.048 122.820 -0.005 0.000 1.933 143 A HA -0.187 4.136 4.320 0.004 0.000 0.218 143 A C 2.372 180.083 177.584 0.212 0.000 1.175 143 A CA 1.465 53.605 52.037 0.173 0.000 0.628 143 A CB -0.610 18.580 19.000 0.317 0.000 0.814 143 A HN 0.450 nan 8.150 nan 0.000 0.444 144 R N -1.688 118.840 120.500 0.046 0.000 2.092 144 R HA -0.142 4.201 4.340 0.004 0.000 0.231 144 R C 1.934 178.228 176.300 -0.011 0.000 1.119 144 R CA 1.663 57.655 56.100 -0.180 0.000 0.970 144 R CB -0.424 29.386 30.300 -0.816 0.000 0.864 144 R HN 0.505 nan 8.270 nan 0.000 0.440 145 F N 0.519 120.313 119.950 -0.260 0.000 2.069 145 F HA -0.242 4.287 4.527 0.004 0.000 0.298 145 F C 1.502 177.177 175.800 -0.209 0.000 1.113 145 F CA 1.668 59.478 58.000 -0.317 0.000 1.214 145 F CB -0.567 38.136 39.000 -0.495 0.000 0.978 145 F HN 0.033 nan 8.300 nan 0.000 0.474 146 Y N -0.230 120.007 120.300 -0.104 0.000 2.200 146 Y HA -0.153 4.399 4.550 0.004 0.000 0.290 146 Y C 2.662 178.503 175.900 -0.099 0.000 1.137 146 Y CA 0.476 58.462 58.100 -0.189 0.000 1.163 146 Y CB -0.816 37.605 38.460 -0.066 0.000 0.988 146 Y HN 0.178 nan 8.280 nan 0.000 0.518 147 A N 0.431 123.412 122.820 0.269 0.000 1.933 147 A HA -0.173 4.150 4.320 0.004 0.000 0.218 147 A C 2.384 180.199 177.584 0.384 0.000 1.175 147 A CA 1.596 53.862 52.037 0.381 0.000 0.628 147 A CB -1.086 18.292 19.000 0.631 0.000 0.814 147 A HN 0.438 nan 8.150 nan 0.000 0.444 148 A N -0.580 122.424 122.820 0.307 0.000 1.908 148 A HA -0.239 4.083 4.320 0.004 0.000 0.218 148 A C 2.114 179.756 177.584 0.096 0.000 1.181 148 A CA 1.744 53.853 52.037 0.120 0.000 0.627 148 A CB -0.559 18.293 19.000 -0.247 0.000 0.818 148 A HN 0.669 nan 8.150 nan 0.000 0.445 149 Q N -0.768 118.915 119.800 -0.196 0.000 2.119 149 Q HA -0.084 4.258 4.340 0.004 0.000 0.201 149 Q C 1.954 177.861 176.000 -0.154 0.000 0.972 149 Q CA 1.144 56.662 55.803 -0.476 0.000 0.847 149 Q CB -0.211 27.960 28.738 -0.945 0.000 0.903 149 Q HN 0.596 nan 8.270 nan 0.000 0.433 150 I N 0.088 120.578 120.570 -0.133 0.000 2.252 150 I HA -0.192 3.980 4.170 0.004 0.000 0.245 150 I C 2.298 178.261 176.117 -0.257 0.000 1.102 150 I CA 0.953 62.070 61.300 -0.305 0.000 1.385 150 I CB -1.045 36.757 38.000 -0.331 0.000 1.064 150 I HN 0.057 nan 8.210 nan 0.000 0.414 151 V N 1.312 121.284 119.914 0.095 0.000 2.255 151 V HA -0.283 3.839 4.120 0.004 0.000 0.247 151 V C 2.636 178.892 176.094 0.270 0.000 1.051 151 V CA 1.751 64.236 62.300 0.308 0.000 1.018 151 V CB -0.573 31.398 31.823 0.247 0.000 0.641 151 V HN 0.324 nan 8.190 nan 0.000 0.445 152 L N -0.668 120.738 121.223 0.304 0.000 2.083 152 L HA -0.160 4.182 4.340 0.004 0.000 0.209 152 L C 2.600 179.681 176.870 0.352 0.000 1.083 152 L CA 1.837 56.919 54.840 0.404 0.000 0.752 152 L CB -0.977 41.498 42.059 0.694 0.000 0.899 152 L HN 0.356 nan 8.230 nan 0.000 0.433 153 T N -0.321 114.452 114.554 0.365 0.000 2.746 153 T HA -0.127 4.226 4.350 0.004 0.000 0.267 153 T C 1.665 176.399 174.700 0.057 0.000 1.039 153 T CA 1.247 63.459 62.100 0.186 0.000 1.142 153 T CB -0.193 68.809 68.868 0.224 0.000 0.866 153 T HN 0.073 nan 8.240 nan 0.000 0.444 154 F N 1.518 121.373 119.950 -0.158 0.000 2.186 154 F HA 0.094 4.623 4.527 0.004 0.000 0.299 154 F C 2.442 178.012 175.800 -0.382 0.000 1.090 154 F CA 0.149 57.840 58.000 -0.515 0.000 1.307 154 F CB -0.977 37.496 39.000 -0.878 0.000 1.019 154 F HN 0.287 nan 8.300 nan 0.000 0.489 155 E N -0.515 119.787 120.200 0.170 0.000 2.085 155 E HA -0.309 4.044 4.350 0.004 0.000 0.194 155 E C 2.295 178.919 176.600 0.039 0.000 0.994 155 E CA 1.528 58.027 56.400 0.165 0.000 0.801 155 E CB -0.492 29.292 29.700 0.140 0.000 0.743 155 E HN 0.479 nan 8.360 nan 0.000 0.453 156 Y N 0.956 121.122 120.300 -0.223 0.000 2.114 156 Y HA -0.191 4.361 4.550 0.004 0.000 0.284 156 Y C 2.033 177.775 175.900 -0.262 0.000 1.143 156 Y CA 1.780 59.670 58.100 -0.350 0.000 1.135 156 Y CB -0.209 37.663 38.460 -0.979 0.000 0.980 156 Y HN 0.010 nan 8.280 nan 0.000 0.499 157 L N -0.680 120.387 121.223 -0.260 0.000 2.093 157 L HA -0.234 4.108 4.340 0.004 0.000 0.208 157 L C 2.357 179.109 176.870 -0.196 0.000 1.085 157 L CA 1.183 55.856 54.840 -0.279 0.000 0.755 157 L CB -0.736 41.313 42.059 -0.016 0.000 0.904 157 L HN 0.326 nan 8.230 nan 0.000 0.435 158 H N -0.943 118.028 119.070 -0.165 0.000 2.457 158 H HA -0.038 4.520 4.556 0.004 0.000 0.294 158 H C 2.561 177.789 175.328 -0.166 0.000 1.064 158 H CA 0.844 56.810 56.048 -0.137 0.000 1.330 158 H CB -0.215 29.538 29.762 -0.016 0.000 1.395 158 H HN 0.194 nan 8.280 nan 0.000 0.541 159 S N 0.197 115.843 115.700 -0.091 0.000 2.419 159 S HA -0.027 4.445 4.470 0.004 0.000 0.233 159 S C 1.859 176.296 174.600 -0.272 0.000 1.016 159 S CA 0.594 58.699 58.200 -0.157 0.000 0.974 159 S CB -0.051 63.045 63.200 -0.172 0.000 0.786 159 S HN 0.323 nan 8.310 nan 0.000 0.492 160 L N 1.208 122.158 121.223 -0.455 0.000 2.629 160 L HA 0.174 4.517 4.340 0.004 0.000 0.230 160 L C -0.228 176.339 176.870 -0.506 0.000 1.151 160 L CA -0.004 54.440 54.840 -0.660 0.000 0.924 160 L CB -0.369 40.934 42.059 -1.259 0.000 1.137 160 L HN 0.119 nan 8.230 nan 0.000 0.457 161 D N 0.079 120.301 120.400 -0.295 0.000 2.945 161 D HA -0.157 4.485 4.640 0.004 0.000 0.225 161 D C -0.295 175.890 176.300 -0.192 0.000 1.158 161 D CA 0.674 54.552 54.000 -0.204 0.000 0.805 161 D CB -0.790 39.904 40.800 -0.176 0.000 1.098 161 D HN 0.113 nan 8.370 nan 0.000 0.426 162 L N 0.667 121.779 121.223 -0.185 0.000 2.309 162 L HA 0.519 4.862 4.340 0.004 0.000 0.282 162 L C 0.631 177.518 176.870 0.029 0.000 1.036 162 L CA -0.517 54.273 54.840 -0.083 0.000 0.806 162 L CB 1.534 43.538 42.059 -0.091 0.000 1.220 162 L HN -0.012 nan 8.230 nan 0.000 0.429 163 I N 2.933 123.522 120.570 0.032 0.000 2.362 163 I HA 0.206 4.378 4.170 0.004 0.000 0.289 163 I C -1.049 175.108 176.117 0.067 0.000 0.994 163 I CA -0.855 60.458 61.300 0.021 0.000 1.158 163 I CB 1.320 39.306 38.000 -0.024 0.000 1.315 163 I HN 0.488 nan 8.210 nan 0.000 0.451 164 Y N 6.734 126.960 120.300 -0.124 0.000 2.535 164 Y HA 0.313 4.865 4.550 0.004 0.000 0.349 164 Y C 0.640 176.479 175.900 -0.100 0.000 0.992 164 Y CA -0.334 57.679 58.100 -0.145 0.000 1.248 164 Y CB 0.323 38.679 38.460 -0.172 0.000 1.124 164 Y HN 0.461 nan 8.280 nan 0.000 0.520 165 R N 3.526 123.844 120.500 -0.303 0.000 2.752 165 R HA 0.066 4.408 4.340 0.004 0.000 0.279 165 R C -0.554 175.650 176.300 -0.161 0.000 1.212 165 R CA 0.164 56.166 56.100 -0.162 0.000 1.169 165 R CB 0.001 30.282 30.300 -0.033 0.000 1.286 165 R HN 0.556 nan 8.270 nan 0.000 0.564 166 D N 0.527 120.674 120.400 -0.421 0.000 3.100 166 D HA 0.056 4.698 4.640 0.004 0.000 0.350 166 D C -1.343 174.935 176.300 -0.035 0.000 1.310 166 D CA -0.428 53.459 54.000 -0.187 0.000 0.741 166 D CB 0.385 41.086 40.800 -0.166 0.000 1.248 166 D HN -0.010 nan 8.370 nan 0.000 0.527 167 L N 2.351 123.679 121.223 0.175 0.000 2.361 167 L HA 0.388 4.731 4.340 0.004 0.000 0.278 167 L C -0.213 176.548 176.870 -0.182 0.000 1.113 167 L CA 0.675 55.664 54.840 0.247 0.000 0.849 167 L CB -0.103 42.198 42.059 0.404 0.000 1.155 167 L HN 0.221 nan 8.230 nan 0.000 0.452 168 K N 2.983 123.278 120.400 -0.175 0.000 2.610 168 K HA 0.424 4.746 4.320 0.004 0.000 0.278 168 K C -2.843 173.750 176.600 -0.011 0.000 0.964 168 K CA -1.489 54.587 56.287 -0.352 0.000 0.859 168 K CB 0.783 32.864 32.500 -0.699 0.000 1.434 168 K HN 0.027 nan 8.250 nan 0.000 0.410 169 P HA -0.201 nan 4.420 nan 0.000 0.216 169 P C 0.272 177.690 177.300 0.197 0.000 1.150 169 P CA 1.493 64.714 63.100 0.201 0.000 0.843 169 P CB 0.159 32.038 31.700 0.298 0.000 0.787 170 E N -0.971 119.321 120.200 0.154 0.000 2.204 170 E HA -0.118 4.235 4.350 0.004 0.000 0.194 170 E C 1.269 177.901 176.600 0.053 0.000 0.989 170 E CA 0.935 57.359 56.400 0.040 0.000 0.824 170 E CB -0.849 28.768 29.700 -0.138 0.000 0.756 170 E HN 0.446 nan 8.360 nan 0.000 0.477 171 N N -0.051 118.683 118.700 0.057 0.000 2.336 171 N HA 0.029 4.772 4.740 0.004 0.000 0.189 171 N C -0.786 174.793 175.510 0.116 0.000 1.113 171 N CA -0.147 52.959 53.050 0.093 0.000 0.858 171 N CB 0.425 38.978 38.487 0.110 0.000 0.970 171 N HN -0.020 nan 8.380 nan 0.000 0.471 172 L N 1.551 122.826 121.223 0.088 0.000 2.346 172 L HA 0.520 4.862 4.340 0.004 0.000 0.276 172 L C -0.182 176.731 176.870 0.073 0.000 1.006 172 L CA -0.626 54.251 54.840 0.063 0.000 0.817 172 L CB 1.578 43.635 42.059 -0.003 0.000 1.272 172 L HN -0.060 nan 8.230 nan 0.000 0.421 173 L N 3.629 124.905 121.223 0.087 0.000 2.331 173 L HA 0.592 4.934 4.340 0.004 0.000 0.275 173 L C -0.440 176.479 176.870 0.082 0.000 1.022 173 L CA -0.735 54.159 54.840 0.090 0.000 0.812 173 L CB 2.156 44.291 42.059 0.126 0.000 1.257 173 L HN 0.288 nan 8.230 nan 0.000 0.435 174 I N 1.718 122.346 120.570 0.098 0.000 2.321 174 I HA 0.207 4.380 4.170 0.004 0.000 0.291 174 I C -0.106 176.073 176.117 0.105 0.000 0.998 174 I CA -0.560 60.820 61.300 0.134 0.000 1.227 174 I CB 1.040 39.173 38.000 0.222 0.000 1.368 174 I HN 0.607 nan 8.210 nan 0.000 0.466 175 D N 4.926 125.407 120.400 0.135 0.000 2.478 175 D HA 0.287 4.929 4.640 0.004 0.000 0.274 175 D C 1.083 177.474 176.300 0.152 0.000 1.234 175 D CA -0.157 53.906 54.000 0.104 0.000 1.069 175 D CB 0.315 41.190 40.800 0.125 0.000 1.113 175 D HN 0.450 nan 8.370 nan 0.000 0.571 176 Q N -1.281 118.636 119.800 0.194 0.000 2.226 176 Q HA -0.136 4.206 4.340 0.004 0.000 0.204 176 Q C 1.878 177.969 176.000 0.152 0.000 0.975 176 Q CA 1.859 57.836 55.803 0.290 0.000 0.866 176 Q CB -0.991 27.941 28.738 0.324 0.000 0.915 176 Q HN 0.559 nan 8.270 nan 0.000 0.440 177 Q N -1.453 118.453 119.800 0.176 0.000 2.319 177 Q HA 0.408 4.750 4.340 0.004 0.000 0.202 177 Q C 1.343 177.505 176.000 0.270 0.000 0.896 177 Q CA 0.654 56.584 55.803 0.211 0.000 0.942 177 Q CB 0.566 29.462 28.738 0.263 0.000 1.083 177 Q HN 0.819 nan 8.270 nan 0.000 0.510 178 G N -0.894 108.021 108.800 0.193 0.000 2.159 178 G HA2 -0.325 3.637 3.960 0.004 0.000 0.256 178 G HA3 -0.325 3.637 3.960 0.004 0.000 0.256 178 G C -0.281 174.804 174.900 0.308 0.000 0.977 178 G CA -0.095 45.092 45.100 0.146 0.000 0.652 178 G HN 0.311 nan 8.290 nan 0.000 0.531 179 Y N -0.039 120.440 120.300 0.298 0.000 2.316 179 Y HA 0.639 5.191 4.550 0.004 0.000 0.324 179 Y C 1.525 177.532 175.900 0.179 0.000 1.267 179 Y CA -0.805 57.454 58.100 0.265 0.000 1.311 179 Y CB 0.644 39.238 38.460 0.223 0.000 1.267 179 Y HN 0.128 nan 8.280 nan 0.000 0.516 180 I N 2.547 123.251 120.570 0.223 0.000 2.575 180 I HA 0.076 4.248 4.170 0.004 0.000 0.285 180 I C -0.425 175.825 176.117 0.222 0.000 1.085 180 I CA -0.264 61.107 61.300 0.119 0.000 1.403 180 I CB 0.530 38.506 38.000 -0.039 0.000 1.409 180 I HN 0.369 nan 8.210 nan 0.000 0.557 181 Q N 5.623 125.524 119.800 0.168 0.000 2.337 181 Q HA 0.333 4.675 4.340 0.004 0.000 0.264 181 Q C -0.933 175.169 176.000 0.169 0.000 1.007 181 Q CA -0.609 55.306 55.803 0.186 0.000 0.727 181 Q CB 2.105 30.936 28.738 0.155 0.000 1.256 181 Q HN 0.363 nan 8.270 nan 0.000 0.467 182 V N 2.353 122.381 119.914 0.191 0.000 2.572 182 V HA 0.303 4.425 4.120 0.004 0.000 0.291 182 V C 0.779 177.071 176.094 0.331 0.000 1.039 182 V CA 0.396 62.794 62.300 0.163 0.000 1.055 182 V CB 1.219 33.067 31.823 0.042 0.000 0.969 182 V HN 0.731 nan 8.190 nan 0.000 0.482 183 T N 1.781 116.522 114.554 0.313 0.000 2.633 183 T HA 0.315 4.667 4.350 0.004 0.000 0.262 183 T C -0.513 174.449 174.700 0.435 0.000 0.920 183 T CA -0.304 62.042 62.100 0.410 0.000 1.062 183 T CB 0.971 69.999 68.868 0.266 0.000 1.390 183 T HN 0.858 nan 8.240 nan 0.000 0.549 184 D N 0.671 121.275 120.400 0.340 0.000 2.812 184 D HA -0.144 4.498 4.640 0.004 0.000 0.237 184 D C -0.333 176.036 176.300 0.115 0.000 1.162 184 D CA 0.386 54.487 54.000 0.169 0.000 0.740 184 D CB -0.985 39.831 40.800 0.027 0.000 1.000 184 D HN 0.457 nan 8.370 nan 0.000 0.416 185 F N 0.017 120.069 119.950 0.169 0.000 2.731 185 F HA 0.151 4.681 4.527 0.004 0.000 0.304 185 F C 2.415 178.258 175.800 0.071 0.000 1.133 185 F CA 0.286 58.401 58.000 0.191 0.000 1.380 185 F CB 0.417 39.574 39.000 0.262 0.000 1.079 185 F HN 0.294 nan 8.300 nan 0.000 0.550 186 G N 0.033 108.846 108.800 0.021 0.000 2.469 186 G HA2 -0.279 3.683 3.960 0.004 0.000 0.220 186 G HA3 -0.279 3.683 3.960 0.004 0.000 0.220 186 G C 1.394 176.278 174.900 -0.028 0.000 1.136 186 G CA 0.690 45.743 45.100 -0.079 0.000 0.759 186 G HN 0.462 nan 8.290 nan 0.000 0.562 187 F N 1.319 121.223 119.950 -0.077 0.000 2.727 187 F HA 0.494 5.024 4.527 0.004 0.000 0.302 187 F C 1.757 177.542 175.800 -0.025 0.000 1.097 187 F CA -0.642 57.296 58.000 -0.103 0.000 1.330 187 F CB 0.442 39.316 39.000 -0.211 0.000 1.084 187 F HN 0.127 nan 8.300 nan 0.000 0.578 188 A N 1.945 124.858 122.820 0.155 0.000 2.462 188 A HA 0.332 4.654 4.320 0.004 0.000 0.243 188 A C 0.024 177.780 177.584 0.286 0.000 1.076 188 A CA 0.161 52.317 52.037 0.199 0.000 0.773 188 A CB 0.391 19.614 19.000 0.371 0.000 1.010 188 A HN 0.345 nan 8.150 nan 0.000 0.493 189 K N 1.230 121.764 120.400 0.224 0.000 2.523 189 K HA 0.415 4.737 4.320 0.004 0.000 0.257 189 K C -0.772 175.905 176.600 0.129 0.000 0.932 189 K CA -0.675 55.739 56.287 0.212 0.000 0.812 189 K CB 1.688 34.294 32.500 0.176 0.000 1.326 189 K HN 0.778 nan 8.250 nan 0.000 0.433 190 R N 2.890 123.467 120.500 0.128 0.000 2.221 190 R HA 0.398 4.741 4.340 0.004 0.000 0.327 190 R C -1.082 175.228 176.300 0.017 0.000 1.033 190 R CA -0.415 55.670 56.100 -0.025 0.000 0.887 190 R CB 0.639 30.795 30.300 -0.240 0.000 1.057 190 R HN 0.395 nan 8.270 nan 0.000 0.455 191 V N 1.044 120.937 119.914 -0.036 0.000 2.891 191 V HA 0.416 4.538 4.120 0.004 0.000 0.304 191 V C -1.078 174.979 176.094 -0.061 0.000 1.171 191 V CA -1.253 61.030 62.300 -0.029 0.000 0.943 191 V CB 2.026 33.824 31.823 -0.040 0.000 1.037 191 V HN 0.665 nan 8.190 nan 0.000 0.427 192 K N 3.348 123.726 120.400 -0.037 0.000 2.257 192 K HA 0.747 5.069 4.320 0.004 0.000 0.270 192 K C 0.681 177.259 176.600 -0.037 0.000 1.098 192 K CA 0.554 56.816 56.287 -0.041 0.000 0.943 192 K CB 0.953 33.441 32.500 -0.020 0.000 1.316 192 K HN 1.509 nan 8.250 nan 0.000 0.447 193 G N 2.446 111.205 108.800 -0.068 0.000 2.545 193 G HA2 -0.206 3.757 3.960 0.004 0.000 0.211 193 G HA3 -0.206 3.757 3.960 0.004 0.000 0.211 193 G C -0.897 173.910 174.900 -0.155 0.000 1.167 193 G CA -0.889 44.163 45.100 -0.080 0.000 1.151 193 G HN 0.493 nan 8.290 nan 0.000 0.581 194 R N 0.447 120.824 120.500 -0.204 0.000 2.674 194 R HA 0.744 5.086 4.340 0.004 0.000 0.266 194 R C -0.232 175.767 176.300 -0.503 0.000 1.016 194 R CA 0.074 55.889 56.100 -0.475 0.000 1.062 194 R CB 1.620 31.481 30.300 -0.730 0.000 1.142 194 R HN 0.845 nan 8.270 nan 0.000 0.517 195 T N -2.378 111.660 114.554 -0.860 0.000 2.883 195 T HA 0.524 4.876 4.350 0.004 0.000 0.296 195 T C -0.795 173.311 174.700 -0.989 0.000 1.117 195 T CA -1.017 60.723 62.100 -0.600 0.000 1.006 195 T CB 1.595 70.185 68.868 -0.464 0.000 1.191 195 T HN 0.437 nan 8.240 nan 0.000 0.508 199 C N 1.148 120.280 119.300 -0.279 0.000 3.171 199 C HA 1.091 5.553 4.460 0.004 0.000 0.308 199 C C 0.565 175.198 174.990 -0.595 0.000 1.334 199 C CA 0.170 58.807 59.018 -0.636 0.000 1.473 199 C CB 1.216 28.326 27.740 -1.049 0.000 1.866 199 C HN 2.222 nan 8.230 nan 0.000 0.465 200 G N 1.028 109.400 108.800 -0.713 0.000 2.306 200 G HA2 0.409 4.371 3.960 0.004 0.000 0.262 200 G HA3 0.409 4.371 3.960 0.004 0.000 0.262 200 G C -0.840 174.111 174.900 0.085 0.000 1.263 200 G CA -0.037 44.975 45.100 -0.146 0.000 1.088 200 G HN 1.437 nan 8.290 nan 0.000 0.489 201 T N 2.275 116.939 114.554 0.184 0.000 2.824 201 T HA 0.604 4.957 4.350 0.004 0.000 0.282 201 T C -1.542 173.362 174.700 0.340 0.000 0.993 201 T CA -0.624 61.643 62.100 0.279 0.000 0.967 201 T CB 2.442 71.510 68.868 0.333 0.000 0.960 201 T HN 0.281 nan 8.240 nan 0.000 0.441 202 P HA -0.235 nan 4.420 nan 0.000 0.219 202 P C 1.457 178.941 177.300 0.307 0.000 1.161 202 P CA 1.265 64.580 63.100 0.358 0.000 0.909 202 P CB 0.205 32.048 31.700 0.238 0.000 0.793 203 E N -1.934 118.365 120.200 0.165 0.000 2.511 203 E HA -0.112 4.240 4.350 0.004 0.000 0.196 203 E C 0.852 177.361 176.600 -0.152 0.000 1.066 203 E CA 0.934 57.329 56.400 -0.009 0.000 0.871 203 E CB -0.755 28.852 29.700 -0.156 0.000 0.863 203 E HN 0.475 nan 8.360 nan 0.000 0.520 204 Y N 0.464 120.931 120.300 0.278 0.000 2.445 204 Y HA 0.303 4.855 4.550 0.004 0.000 0.247 204 Y C 1.033 177.108 175.900 0.293 0.000 1.129 204 Y CA -0.448 57.841 58.100 0.315 0.000 1.251 204 Y CB 0.544 39.151 38.460 0.245 0.000 1.176 204 Y HN -0.143 nan 8.280 nan 0.000 0.522 205 L N 1.397 122.757 121.223 0.228 0.000 2.410 205 L HA 0.304 4.647 4.340 0.004 0.000 0.273 205 L C 0.719 177.384 176.870 -0.343 0.000 1.144 205 L CA -0.598 54.199 54.840 -0.072 0.000 0.863 205 L CB 0.446 42.384 42.059 -0.202 0.000 1.140 205 L HN 0.133 nan 8.230 nan 0.000 0.463 206 A N 5.806 128.247 122.820 -0.631 0.000 2.366 206 A HA 0.317 4.639 4.320 0.004 0.000 0.249 206 A C -1.548 175.483 177.584 -0.922 0.000 1.084 206 A CA -1.119 50.167 52.037 -1.251 0.000 0.794 206 A CB 0.011 18.526 19.000 -0.808 0.000 1.034 206 A HN 0.616 nan 8.150 nan 0.000 0.491 207 P HA -0.158 nan 4.420 nan 0.000 0.217 207 P C 0.762 177.811 177.300 -0.417 0.000 1.148 207 P CA 1.606 64.350 63.100 -0.594 0.000 0.828 207 P CB 0.168 31.556 31.700 -0.519 0.000 0.783 208 E N -0.572 119.392 120.200 -0.394 0.000 2.051 208 E HA -0.148 4.204 4.350 0.004 0.000 0.192 208 E C 1.994 178.436 176.600 -0.264 0.000 0.991 208 E CA 1.080 57.321 56.400 -0.264 0.000 0.799 208 E CB -0.926 28.652 29.700 -0.203 0.000 0.748 208 E HN 0.269 nan 8.360 nan 0.000 0.449 209 I N 0.470 120.781 120.570 -0.432 0.000 2.202 209 I HA -0.234 3.938 4.170 0.004 0.000 0.242 209 I C 2.267 178.177 176.117 -0.345 0.000 1.091 209 I CA 1.017 62.050 61.300 -0.444 0.000 1.368 209 I CB -0.331 37.275 38.000 -0.657 0.000 1.058 209 I HN 0.073 nan 8.210 nan 0.000 0.410 210 I N 0.768 121.079 120.570 -0.431 0.000 2.208 210 I HA -0.282 3.891 4.170 0.004 0.000 0.245 210 I C 1.928 177.882 176.117 -0.271 0.000 1.097 210 I CA 1.544 62.573 61.300 -0.452 0.000 1.363 210 I CB -0.204 37.473 38.000 -0.538 0.000 1.051 210 I HN 0.206 nan 8.210 nan 0.000 0.413 211 L N 0.426 121.519 121.223 -0.217 0.000 2.660 211 L HA 0.091 4.434 4.340 0.004 0.000 0.238 211 L C 0.657 177.484 176.870 -0.071 0.000 1.161 211 L CA -0.071 54.691 54.840 -0.130 0.000 0.937 211 L CB -0.423 41.561 42.059 -0.125 0.000 1.122 211 L HN 0.197 nan 8.230 nan 0.000 0.435 212 S N -0.119 115.544 115.700 -0.063 0.000 3.614 212 S HA -0.187 4.286 4.470 0.004 0.000 0.360 212 S C 0.338 174.992 174.600 0.090 0.000 1.023 212 S CA 0.952 59.167 58.200 0.025 0.000 1.114 212 S CB -1.263 61.960 63.200 0.038 0.000 0.907 212 S HN 0.512 nan 8.310 nan 0.000 0.470 213 K N 0.485 120.902 120.400 0.029 0.000 2.106 213 K HA 0.541 4.863 4.320 0.004 0.000 0.246 213 K C 0.884 177.360 176.600 -0.206 0.000 0.987 213 K CA -0.247 56.041 56.287 0.002 0.000 0.904 213 K CB 0.737 33.211 32.500 -0.043 0.000 1.071 213 K HN 0.232 nan 8.250 nan 0.000 0.453 214 G N 2.084 110.596 108.800 -0.481 0.000 2.396 214 G HA2 0.206 4.169 3.960 0.004 0.000 0.292 214 G HA3 0.206 4.169 3.960 0.004 0.000 0.292 214 G C -0.716 173.757 174.900 -0.713 0.000 1.106 214 G CA -0.019 44.257 45.100 -1.374 0.000 1.055 214 G HN 0.512 nan 8.290 nan 0.000 0.424 215 Y N 1.855 121.763 120.300 -0.653 0.000 2.534 215 Y HA 0.727 5.280 4.550 0.004 0.000 0.329 215 Y C 0.140 175.837 175.900 -0.338 0.000 1.154 215 Y CA -1.669 56.197 58.100 -0.390 0.000 1.192 215 Y CB 1.293 39.569 38.460 -0.307 0.000 1.275 215 Y HN 0.485 nan 8.280 nan 0.000 0.491 216 N N 0.190 118.864 118.700 -0.044 0.000 3.294 216 N HA 0.168 4.910 4.740 0.004 0.000 0.355 216 N C 0.257 175.737 175.510 -0.051 0.000 1.497 216 N CA -0.504 52.482 53.050 -0.107 0.000 0.707 216 N CB 0.467 38.879 38.487 -0.126 0.000 1.732 216 N HN 0.808 nan 8.380 nan 0.000 0.640 217 K N -1.144 119.145 120.400 -0.186 0.000 2.286 217 K HA -0.043 4.279 4.320 0.004 0.000 0.203 217 K C 1.607 178.106 176.600 -0.168 0.000 1.045 217 K CA 1.579 57.633 56.287 -0.388 0.000 0.935 217 K CB -0.546 31.459 32.500 -0.825 0.000 0.737 217 K HN 0.451 nan 8.250 nan 0.000 0.460 218 A N 1.517 124.377 122.820 0.067 0.000 2.024 218 A HA -0.105 4.218 4.320 0.004 0.000 0.220 218 A C 2.328 180.052 177.584 0.234 0.000 1.164 218 A CA 1.507 53.708 52.037 0.273 0.000 0.643 218 A CB -0.691 18.425 19.000 0.193 0.000 0.806 218 A HN 0.193 nan 8.150 nan 0.000 0.451 219 V N 0.432 120.389 119.914 0.072 0.000 2.392 219 V HA -0.260 3.862 4.120 0.004 0.000 0.249 219 V C 2.049 178.182 176.094 0.066 0.000 1.059 219 V CA 2.471 64.776 62.300 0.009 0.000 1.051 219 V CB -0.640 31.107 31.823 -0.126 0.000 0.658 219 V HN 0.539 nan 8.190 nan 0.000 0.455 220 D N -1.497 118.845 120.400 -0.097 0.000 2.183 220 D HA -0.143 4.500 4.640 0.004 0.000 0.203 220 D C 1.885 178.172 176.300 -0.022 0.000 0.969 220 D CA 1.052 54.888 54.000 -0.273 0.000 0.842 220 D CB -0.205 40.019 40.800 -0.959 0.000 0.957 220 D HN 0.642 nan 8.370 nan 0.000 0.484 221 W N 0.163 121.631 121.300 0.281 0.000 2.518 221 W HA -0.012 4.650 4.660 0.004 0.000 0.273 221 W C 2.273 178.991 176.519 0.333 0.000 1.247 221 W CA -0.428 57.124 57.345 0.346 0.000 1.288 221 W CB -0.256 29.381 29.460 0.295 0.000 1.107 221 W HN 0.037 nan 8.180 nan 0.000 0.586 222 W N 1.486 122.995 121.300 0.348 0.000 2.355 222 W HA -0.210 4.453 4.660 0.004 0.000 0.309 222 W C 2.071 178.757 176.519 0.278 0.000 1.206 222 W CA 2.394 59.892 57.345 0.255 0.000 1.284 222 W CB -0.901 28.647 29.460 0.147 0.000 1.145 222 W HN -0.101 nan 8.180 nan 0.000 0.502 223 A N 1.071 124.207 122.820 0.527 0.000 1.940 223 A HA -0.250 4.072 4.320 0.004 0.000 0.219 223 A C 1.987 179.812 177.584 0.400 0.000 1.176 223 A CA 1.934 54.259 52.037 0.479 0.000 0.631 223 A CB -1.180 18.072 19.000 0.421 0.000 0.814 223 A HN 0.370 nan 8.150 nan 0.000 0.446 224 L N 0.065 121.540 121.223 0.421 0.000 2.046 224 L HA -0.007 4.335 4.340 0.004 0.000 0.208 224 L C 2.377 179.400 176.870 0.255 0.000 1.077 224 L CA 2.254 57.322 54.840 0.380 0.000 0.747 224 L CB -1.080 41.295 42.059 0.527 0.000 0.896 224 L HN 0.291 nan 8.230 nan 0.000 0.432 225 G N -0.961 107.938 108.800 0.165 0.000 2.440 225 G HA2 -0.222 3.741 3.960 0.004 0.000 0.218 225 G HA3 -0.222 3.741 3.960 0.004 0.000 0.218 225 G C 1.499 176.413 174.900 0.022 0.000 1.154 225 G CA 1.201 46.308 45.100 0.013 0.000 0.767 225 G HN 0.346 nan 8.290 nan 0.000 0.552 226 V N 0.802 120.728 119.914 0.019 0.000 2.358 226 V HA -0.080 4.043 4.120 0.004 0.000 0.246 226 V C 2.678 178.910 176.094 0.231 0.000 1.047 226 V CA 1.269 63.616 62.300 0.078 0.000 1.035 226 V CB -0.454 31.466 31.823 0.161 0.000 0.658 226 V HN 0.332 nan 8.190 nan 0.000 0.452 227 L N -0.404 121.004 121.223 0.308 0.000 2.017 227 L HA -0.172 4.171 4.340 0.004 0.000 0.208 227 L C 2.373 179.380 176.870 0.230 0.000 1.073 227 L CA 2.123 57.148 54.840 0.309 0.000 0.745 227 L CB -0.251 41.971 42.059 0.270 0.000 0.894 227 L HN 0.278 nan 8.230 nan 0.000 0.432 228 I N -1.365 119.307 120.570 0.169 0.000 2.226 228 I HA -0.374 3.798 4.170 0.004 0.000 0.245 228 I C 2.443 178.579 176.117 0.032 0.000 1.100 228 I CA 1.393 62.733 61.300 0.067 0.000 1.374 228 I CB -0.423 37.525 38.000 -0.087 0.000 1.057 228 I HN 0.279 nan 8.210 nan 0.000 0.413 229 Y N 1.573 121.851 120.300 -0.037 0.000 2.181 229 Y HA -0.316 4.236 4.550 0.004 0.000 0.288 229 Y C 2.662 178.586 175.900 0.040 0.000 1.146 229 Y CA 2.004 60.126 58.100 0.037 0.000 1.164 229 Y CB -0.011 38.465 38.460 0.027 0.000 0.982 229 Y HN 0.146 nan 8.280 nan 0.000 0.515 230 E N -0.165 120.223 120.200 0.314 0.000 2.106 230 E HA -0.224 4.128 4.350 0.004 0.000 0.192 230 E C 2.122 178.759 176.600 0.061 0.000 0.984 230 E CA 1.424 57.936 56.400 0.187 0.000 0.806 230 E CB -0.135 29.691 29.700 0.210 0.000 0.750 230 E HN 0.550 nan 8.360 nan 0.000 0.458 231 M N -0.049 119.612 119.600 0.103 0.000 2.099 231 M HA -0.117 4.365 4.480 0.004 0.000 0.262 231 M C 2.410 178.745 176.300 0.058 0.000 1.067 231 M CA 1.528 56.889 55.300 0.101 0.000 1.124 231 M CB -0.100 32.719 32.600 0.365 0.000 1.353 231 M HN 0.176 nan 8.290 nan 0.000 0.410 232 A N -0.345 122.501 122.820 0.044 0.000 2.016 232 A HA 0.199 4.522 4.320 0.004 0.000 0.217 232 A C 2.161 179.876 177.584 0.218 0.000 1.162 232 A CA 1.511 53.569 52.037 0.035 0.000 0.662 232 A CB -0.453 18.347 19.000 -0.333 0.000 0.812 232 A HN 0.486 nan 8.150 nan 0.000 0.450 233 A N -2.595 120.276 122.820 0.085 0.000 2.085 233 A HA 0.453 4.775 4.320 0.004 0.000 0.208 233 A C 1.874 179.299 177.584 -0.265 0.000 1.191 233 A CA 1.210 53.161 52.037 -0.143 0.000 0.799 233 A CB -0.274 18.275 19.000 -0.752 0.000 0.877 233 A HN 1.702 nan 8.150 nan 0.000 0.473 234 G N -1.935 106.752 108.800 -0.190 0.000 2.234 234 G HA2 -0.257 3.706 3.960 0.004 0.000 0.235 234 G HA3 -0.257 3.706 3.960 0.004 0.000 0.235 234 G C 0.135 175.027 174.900 -0.013 0.000 0.997 234 G CA 0.569 45.596 45.100 -0.122 0.000 0.623 234 G HN 1.460 nan 8.290 nan 0.000 0.514 235 Y N -0.677 119.644 120.300 0.036 0.000 2.581 235 Y HA 0.831 5.383 4.550 0.004 0.000 0.345 235 Y C -2.723 173.279 175.900 0.169 0.000 1.036 235 Y CA -2.868 55.246 58.100 0.024 0.000 1.042 235 Y CB 1.074 39.461 38.460 -0.122 0.000 1.289 235 Y HN 0.083 nan 8.280 nan 0.000 0.471 236 P HA 0.118 nan 4.420 nan 0.000 0.274 236 P C -2.225 175.032 177.300 -0.072 0.000 1.231 236 P CA -1.520 61.632 63.100 0.088 0.000 0.790 236 P CB 1.505 33.209 31.700 0.007 0.000 0.951 237 P HA -0.064 nan 4.420 nan 0.000 0.220 237 P C -0.129 176.445 177.300 -1.210 0.000 1.148 237 P CA 1.386 63.556 63.100 -1.550 0.000 0.803 237 P CB 0.046 30.442 31.700 -2.173 0.000 0.782 238 F N 0.988 120.788 119.950 -0.249 0.000 2.445 238 F HA 0.424 4.953 4.527 0.004 0.000 0.348 238 F C 0.001 175.728 175.800 -0.123 0.000 1.125 238 F CA -1.386 56.454 58.000 -0.266 0.000 0.983 238 F CB 1.004 39.924 39.000 -0.133 0.000 1.198 238 F HN -0.232 nan 8.300 nan 0.000 0.436 239 F N 1.157 121.131 119.950 0.039 0.000 2.576 239 F HA 1.005 5.535 4.527 0.004 0.000 0.313 239 F C -0.697 175.096 175.800 -0.011 0.000 1.078 239 F CA -1.622 56.380 58.000 0.003 0.000 0.921 239 F CB 1.498 40.484 39.000 -0.024 0.000 1.232 239 F HN 0.590 nan 8.300 nan 0.000 0.459 240 A N 1.902 124.823 122.820 0.168 0.000 2.544 240 A HA 0.419 4.741 4.320 0.004 0.000 0.291 240 A C -0.401 177.212 177.584 0.048 0.000 1.055 240 A CA -0.238 51.848 52.037 0.081 0.000 0.651 240 A CB 0.849 19.838 19.000 -0.020 0.000 1.296 240 A HN 0.833 nan 8.150 nan 0.000 0.431 241 D N -0.515 119.899 120.400 0.022 0.000 2.097 241 D HA 0.214 4.856 4.640 0.004 0.000 0.197 241 D C 1.066 177.352 176.300 -0.024 0.000 0.984 241 D CA 2.633 56.637 54.000 0.006 0.000 0.826 241 D CB 0.144 40.945 40.800 0.002 0.000 0.973 241 D HN 0.994 nan 8.370 nan 0.000 0.460 242 Q N -0.271 119.498 119.800 -0.053 0.000 2.256 242 Q HA 0.404 4.746 4.340 0.004 0.000 0.257 242 Q C -2.126 173.765 176.000 -0.182 0.000 0.936 242 Q CA -1.499 54.249 55.803 -0.091 0.000 0.903 242 Q CB 1.001 29.692 28.738 -0.079 0.000 1.263 242 Q HN 0.001 nan 8.270 nan 0.000 0.440 243 P HA -0.164 nan 4.420 nan 0.000 0.216 243 P C 1.244 177.997 177.300 -0.911 0.000 1.150 243 P CA 1.100 63.843 63.100 -0.595 0.000 0.843 243 P CB 0.218 31.642 31.700 -0.459 0.000 0.787 244 I N -0.286 120.015 120.570 -0.449 0.000 2.264 244 I HA -0.268 3.904 4.170 0.004 0.000 0.248 244 I C 1.835 177.842 176.117 -0.184 0.000 1.111 244 I CA 1.842 62.995 61.300 -0.245 0.000 1.382 244 I CB -0.716 37.228 38.000 -0.093 0.000 1.060 244 I HN -0.024 nan 8.210 nan 0.000 0.418 245 Q N -0.289 119.403 119.800 -0.180 0.000 2.331 245 Q HA 0.031 4.373 4.340 0.004 0.000 0.203 245 Q C 2.247 178.178 176.000 -0.115 0.000 0.944 245 Q CA 1.213 56.948 55.803 -0.113 0.000 0.892 245 Q CB 0.024 28.711 28.738 -0.085 0.000 0.983 245 Q HN 0.539 nan 8.270 nan 0.000 0.482 246 I N -0.305 120.155 120.570 -0.182 0.000 2.286 246 I HA -0.244 3.928 4.170 0.004 0.000 0.245 246 I C 1.635 177.748 176.117 -0.006 0.000 1.104 246 I CA 0.977 62.217 61.300 -0.100 0.000 1.397 246 I CB -0.226 37.694 38.000 -0.133 0.000 1.072 246 I HN 0.163 nan 8.210 nan 0.000 0.417 247 Y N 1.478 121.723 120.300 -0.090 0.000 2.200 247 Y HA -0.183 4.369 4.550 0.004 0.000 0.290 247 Y C 2.527 178.331 175.900 -0.160 0.000 1.137 247 Y CA 0.661 58.678 58.100 -0.137 0.000 1.163 247 Y CB -1.142 37.254 38.460 -0.107 0.000 0.988 247 Y HN 0.271 nan 8.280 nan 0.000 0.518 248 E N 0.299 120.518 120.200 0.032 0.000 2.085 248 E HA -0.214 4.139 4.350 0.004 0.000 0.194 248 E C 2.043 178.600 176.600 -0.071 0.000 0.994 248 E CA 1.451 57.834 56.400 -0.027 0.000 0.801 248 E CB -0.195 29.488 29.700 -0.028 0.000 0.743 248 E HN 0.454 nan 8.360 nan 0.000 0.453 249 K N 0.345 120.698 120.400 -0.079 0.000 2.148 249 K HA -0.089 4.234 4.320 0.004 0.000 0.204 249 K C 2.128 178.543 176.600 -0.308 0.000 1.050 249 K CA 0.866 57.104 56.287 -0.082 0.000 0.942 249 K CB -0.029 32.486 32.500 0.024 0.000 0.724 249 K HN 0.152 nan 8.250 nan 0.000 0.446 250 I N 0.416 120.682 120.570 -0.507 0.000 2.233 250 I HA -0.227 3.945 4.170 0.004 0.000 0.243 250 I C 2.114 177.979 176.117 -0.421 0.000 1.093 250 I CA 0.907 61.725 61.300 -0.804 0.000 1.380 250 I CB -0.124 37.551 38.000 -0.542 0.000 1.067 250 I HN -0.108 nan 8.210 nan 0.000 0.413 251 V N 0.947 120.696 119.914 -0.275 0.000 2.626 251 V HA -0.153 3.970 4.120 0.004 0.000 0.252 251 V C 1.435 177.458 176.094 -0.119 0.000 1.067 251 V CA 1.080 63.262 62.300 -0.198 0.000 1.081 251 V CB -0.930 30.802 31.823 -0.153 0.000 0.686 251 V HN 0.540 nan 8.190 nan 0.000 0.468 252 S N 0.919 116.562 115.700 -0.095 0.000 2.584 252 S HA 0.288 4.760 4.470 0.004 0.000 0.270 252 S C 0.969 175.567 174.600 -0.003 0.000 1.346 252 S CA 0.072 58.249 58.200 -0.039 0.000 1.018 252 S CB 1.260 64.446 63.200 -0.025 0.000 0.899 252 S HN 0.401 nan 8.310 nan 0.000 0.542 253 G N 0.968 109.786 108.800 0.030 0.000 3.678 253 G HA2 0.281 4.243 3.960 0.004 0.000 0.287 253 G HA3 0.281 4.243 3.960 0.004 0.000 0.287 253 G C -0.130 174.825 174.900 0.092 0.000 1.280 253 G CA -0.679 44.466 45.100 0.074 0.000 1.118 253 G HN 0.579 nan 8.290 nan 0.000 0.563 254 K N 0.316 120.773 120.400 0.095 0.000 2.292 254 K HA 0.630 4.952 4.320 0.004 0.000 0.257 254 K C -1.664 175.007 176.600 0.118 0.000 0.940 254 K CA -0.837 55.495 56.287 0.076 0.000 0.811 254 K CB 3.169 35.690 32.500 0.035 0.000 1.120 254 K HN -0.032 nan 8.250 nan 0.000 0.428 255 V N 1.254 121.149 119.914 -0.032 0.000 2.817 255 V HA 0.646 4.768 4.120 0.004 0.000 0.303 255 V C -1.243 174.565 176.094 -0.477 0.000 1.151 255 V CA -0.476 61.660 62.300 -0.274 0.000 0.929 255 V CB 1.821 33.440 31.823 -0.340 0.000 1.030 255 V HN 0.942 nan 8.190 nan 0.000 0.427 256 R N 4.846 125.070 120.500 -0.460 0.000 2.428 256 R HA 0.854 5.197 4.340 0.004 0.000 0.294 256 R C -1.163 174.848 176.300 -0.481 0.000 1.000 256 R CA -0.252 55.627 56.100 -0.367 0.000 0.960 256 R CB 1.161 31.365 30.300 -0.161 0.000 1.076 256 R HN 0.734 nan 8.270 nan 0.000 0.475 257 F N 2.197 122.108 119.950 -0.066 0.000 2.469 257 F HA 0.504 5.033 4.527 0.004 0.000 0.332 257 F C -1.669 173.837 175.800 -0.490 0.000 1.103 257 F CA -2.371 55.448 58.000 -0.302 0.000 0.979 257 F CB 2.210 41.096 39.000 -0.191 0.000 1.137 257 F HN 0.430 nan 8.300 nan 0.000 0.463 258 P HA 0.070 nan 4.420 nan 0.000 0.267 258 P C 0.405 177.393 177.300 -0.520 0.000 1.200 258 P CA 0.186 62.867 63.100 -0.698 0.000 0.772 258 P CB 0.786 31.779 31.700 -1.179 0.000 0.855 259 S N 0.748 116.301 115.700 -0.244 0.000 2.419 259 S HA -0.188 4.284 4.470 0.004 0.000 0.233 259 S C 1.513 176.095 174.600 -0.031 0.000 1.016 259 S CA 1.491 59.637 58.200 -0.091 0.000 0.974 259 S CB -0.935 62.258 63.200 -0.012 0.000 0.786 259 S HN 0.736 nan 8.310 nan 0.000 0.492 260 H N -0.684 118.393 119.070 0.012 0.000 2.524 260 H HA 0.216 4.774 4.556 0.004 0.000 0.282 260 H C 0.296 175.745 175.328 0.202 0.000 1.016 260 H CA 0.006 56.105 56.048 0.086 0.000 1.270 260 H CB -0.759 29.050 29.762 0.079 0.000 1.394 260 H HN 0.334 nan 8.280 nan 0.000 0.568 261 F N 2.705 122.522 119.950 -0.221 0.000 2.578 261 F HA -0.003 4.526 4.527 0.004 0.000 0.376 261 F C 1.131 176.877 175.800 -0.091 0.000 1.085 261 F CA -0.495 57.408 58.000 -0.162 0.000 1.260 261 F CB 0.531 39.355 39.000 -0.294 0.000 1.095 261 F HN 0.304 nan 8.300 nan 0.000 0.573 262 S N 1.843 117.594 115.700 0.086 0.000 2.589 262 S HA 0.036 4.508 4.470 0.004 0.000 0.265 262 S C 0.948 175.545 174.600 -0.006 0.000 1.342 262 S CA -0.673 57.560 58.200 0.055 0.000 1.005 262 S CB 1.495 64.750 63.200 0.092 0.000 0.909 262 S HN 0.642 nan 8.310 nan 0.000 0.555 263 S N 0.993 116.695 115.700 0.003 0.000 2.399 263 S HA -0.099 4.373 4.470 0.004 0.000 0.231 263 S C 1.284 175.869 174.600 -0.026 0.000 1.022 263 S CA 1.267 59.451 58.200 -0.027 0.000 0.983 263 S CB -0.571 62.627 63.200 -0.003 0.000 0.803 263 S HN 0.774 nan 8.310 nan 0.000 0.480 264 D N 1.126 121.555 120.400 0.049 0.000 2.144 264 D HA -0.035 4.607 4.640 0.004 0.000 0.200 264 D C 1.862 178.181 176.300 0.031 0.000 0.978 264 D CA 0.521 54.613 54.000 0.154 0.000 0.833 264 D CB -0.355 40.611 40.800 0.277 0.000 0.961 264 D HN 0.224 nan 8.370 nan 0.000 0.470 265 L N 1.309 122.420 121.223 -0.188 0.000 2.027 265 L HA -0.101 4.241 4.340 0.004 0.000 0.206 265 L C 1.869 178.362 176.870 -0.629 0.000 1.074 265 L CA 1.767 56.171 54.840 -0.726 0.000 0.745 265 L CB -0.361 41.230 42.059 -0.781 0.000 0.898 265 L HN -0.168 nan 8.230 nan 0.000 0.433 266 K N -0.603 119.480 120.400 -0.528 0.000 2.152 266 K HA -0.231 4.091 4.320 0.004 0.000 0.206 266 K C 1.812 178.069 176.600 -0.571 0.000 1.048 266 K CA 1.751 57.542 56.287 -0.826 0.000 0.933 266 K CB -0.256 31.838 32.500 -0.675 0.000 0.721 266 K HN 0.446 nan 8.250 nan 0.000 0.447 267 D N 0.354 120.581 120.400 -0.289 0.000 2.137 267 D HA -0.116 4.526 4.640 0.004 0.000 0.202 267 D C 1.744 177.914 176.300 -0.217 0.000 0.970 267 D CA 0.384 54.302 54.000 -0.137 0.000 0.837 267 D CB 0.126 40.961 40.800 0.059 0.000 0.981 267 D HN -0.008 nan 8.370 nan 0.000 0.475 268 L N -0.018 120.967 121.223 -0.397 0.000 2.046 268 L HA -0.053 4.289 4.340 0.004 0.000 0.208 268 L C 1.777 178.389 176.870 -0.430 0.000 1.077 268 L CA 1.394 55.822 54.840 -0.687 0.000 0.747 268 L CB -0.540 41.016 42.059 -0.838 0.000 0.896 268 L HN 0.111 nan 8.230 nan 0.000 0.432 269 L N -0.432 120.566 121.223 -0.375 0.000 2.093 269 L HA -0.098 4.244 4.340 0.004 0.000 0.208 269 L C 2.716 179.560 176.870 -0.043 0.000 1.085 269 L CA 1.524 56.263 54.840 -0.169 0.000 0.755 269 L CB -0.840 41.192 42.059 -0.045 0.000 0.904 269 L HN 0.246 nan 8.230 nan 0.000 0.435 270 R N -0.675 119.795 120.500 -0.049 0.000 2.096 270 R HA -0.127 4.215 4.340 0.004 0.000 0.235 270 R C 1.797 178.038 176.300 -0.098 0.000 1.127 270 R CA 1.258 57.369 56.100 0.018 0.000 0.968 270 R CB -0.247 30.056 30.300 0.005 0.000 0.861 270 R HN 0.453 nan 8.270 nan 0.000 0.440 271 N N -0.033 118.495 118.700 -0.285 0.000 2.416 271 N HA -0.068 4.675 4.740 0.004 0.000 0.177 271 N C 1.373 176.729 175.510 -0.258 0.000 1.036 271 N CA 0.660 53.426 53.050 -0.474 0.000 0.901 271 N CB 0.194 37.901 38.487 -1.299 0.000 0.976 271 N HN 0.077 nan 8.380 nan 0.000 0.444 272 L N 0.589 121.723 121.223 -0.149 0.000 2.162 272 L HA 0.155 4.497 4.340 0.004 0.000 0.205 272 L C 1.318 178.171 176.870 -0.028 0.000 1.086 272 L CA 0.990 55.842 54.840 0.020 0.000 0.778 272 L CB -0.325 41.747 42.059 0.023 0.000 0.928 272 L HN 0.056 nan 8.230 nan 0.000 0.446 273 L N 0.065 121.185 121.223 -0.170 0.000 2.928 273 L HA 0.182 4.525 4.340 0.004 0.000 0.236 273 L C 0.103 176.984 176.870 0.018 0.000 1.290 273 L CA -0.321 54.245 54.840 -0.457 0.000 1.099 273 L CB -0.238 41.558 42.059 -0.438 0.000 1.437 273 L HN 0.158 nan 8.230 nan 0.000 0.493 274 Q N 0.705 120.626 119.800 0.202 0.000 2.307 274 Q HA 0.072 4.415 4.340 0.004 0.000 0.259 274 Q C 0.970 177.225 176.000 0.424 0.000 0.998 274 Q CA -0.051 55.904 55.803 0.253 0.000 0.923 274 Q CB 1.531 30.357 28.738 0.146 0.000 1.196 274 Q HN 0.285 nan 8.270 nan 0.000 0.416 275 V N 0.683 120.807 119.914 0.350 0.000 2.626 275 V HA -0.035 4.088 4.120 0.004 0.000 0.252 275 V C 0.696 176.824 176.094 0.056 0.000 1.067 275 V CA 1.430 63.840 62.300 0.184 0.000 1.081 275 V CB -0.440 31.431 31.823 0.081 0.000 0.686 275 V HN 0.720 nan 8.190 nan 0.000 0.468 276 D N 1.878 122.328 120.400 0.083 0.000 2.339 276 D HA 0.144 4.786 4.640 0.004 0.000 0.241 276 D C 1.205 177.552 176.300 0.077 0.000 1.183 276 D CA -0.468 53.562 54.000 0.051 0.000 0.859 276 D CB 1.499 42.329 40.800 0.050 0.000 1.067 276 D HN 0.249 nan 8.370 nan 0.000 0.484 277 L N 3.465 124.718 121.223 0.049 0.000 2.362 277 L HA -0.061 4.281 4.340 0.004 0.000 0.219 277 L C 1.483 178.399 176.870 0.078 0.000 1.134 277 L CA 1.860 56.743 54.840 0.071 0.000 0.807 277 L CB -2.440 39.634 42.059 0.025 0.000 0.927 277 L HN 0.459 nan 8.230 nan 0.000 0.447 278 T N -3.296 111.293 114.554 0.059 0.000 3.088 278 T HA 0.004 4.356 4.350 0.004 0.000 0.259 278 T C 1.547 176.293 174.700 0.076 0.000 1.122 278 T CA 0.680 62.813 62.100 0.056 0.000 1.095 278 T CB -0.153 68.738 68.868 0.038 0.000 0.930 278 T HN 0.486 nan 8.240 nan 0.000 0.508 279 K N 0.012 120.469 120.400 0.095 0.000 2.374 279 K HA 0.280 4.602 4.320 0.004 0.000 0.202 279 K C 0.820 177.515 176.600 0.159 0.000 1.040 279 K CA -0.413 55.942 56.287 0.114 0.000 1.085 279 K CB 0.652 33.206 32.500 0.090 0.000 0.873 279 K HN 0.203 nan 8.250 nan 0.000 0.539 280 R N 1.169 121.775 120.500 0.176 0.000 2.438 280 R HA 0.099 4.441 4.340 0.004 0.000 0.287 280 R C -0.605 175.870 176.300 0.292 0.000 1.077 280 R CA -0.443 55.791 56.100 0.223 0.000 1.034 280 R CB 0.332 30.787 30.300 0.258 0.000 0.993 280 R HN -0.207 nan 8.270 nan 0.000 0.459 281 F N 2.465 122.429 119.950 0.024 0.000 2.563 281 F HA 0.142 4.671 4.527 0.004 0.000 0.363 281 F C 1.741 177.388 175.800 -0.255 0.000 1.123 281 F CA 1.273 59.224 58.000 -0.081 0.000 1.307 281 F CB 0.904 39.864 39.000 -0.066 0.000 1.115 281 F HN 0.887 nan 8.300 nan 0.000 0.592 282 G N 2.694 111.271 108.800 -0.372 0.000 2.268 282 G HA2 -0.348 3.614 3.960 0.004 0.000 0.240 282 G HA3 -0.348 3.614 3.960 0.004 0.000 0.240 282 G C 0.976 175.697 174.900 -0.299 0.000 1.010 282 G CA 0.365 44.934 45.100 -0.885 0.000 0.618 282 G HN 0.682 nan 8.290 nan 0.000 0.516 283 N N 0.085 118.758 118.700 -0.046 0.000 2.204 283 N HA 0.316 5.058 4.740 0.004 0.000 0.219 283 N C 0.891 176.418 175.510 0.028 0.000 1.151 283 N CA -0.177 52.909 53.050 0.059 0.000 0.867 283 N CB 0.240 38.812 38.487 0.141 0.000 1.043 283 N HN 0.471 nan 8.380 nan 0.000 0.516 284 L N 0.736 121.951 121.223 -0.012 0.000 2.569 284 L HA 0.283 4.625 4.340 0.004 0.000 0.247 284 L C 2.187 179.033 176.870 -0.040 0.000 1.135 284 L CA -0.236 54.598 54.840 -0.010 0.000 0.812 284 L CB 0.266 42.318 42.059 -0.011 0.000 1.431 284 L HN -0.072 nan 8.230 nan 0.000 0.499 285 K N 0.175 120.555 120.400 -0.033 0.000 2.063 285 K HA -0.218 4.104 4.320 0.004 0.000 0.208 285 K C 1.557 178.119 176.600 -0.064 0.000 1.048 285 K CA 2.284 58.548 56.287 -0.038 0.000 0.928 285 K CB -1.065 31.419 32.500 -0.027 0.000 0.713 285 K HN 0.692 nan 8.250 nan 0.000 0.442 286 N N -0.452 118.189 118.700 -0.097 0.000 2.515 286 N HA 0.106 4.849 4.740 0.004 0.000 0.185 286 N C 1.095 176.509 175.510 -0.161 0.000 1.109 286 N CA 1.312 54.286 53.050 -0.128 0.000 0.903 286 N CB -0.052 38.341 38.487 -0.157 0.000 0.969 286 N HN 0.750 nan 8.380 nan 0.000 0.450 287 G N -0.120 108.584 108.800 -0.160 0.000 2.574 287 G HA2 -0.360 3.602 3.960 0.004 0.000 0.286 287 G HA3 -0.360 3.602 3.960 0.004 0.000 0.286 287 G C 0.893 175.617 174.900 -0.294 0.000 1.212 287 G CA 0.210 45.209 45.100 -0.168 0.000 0.979 287 G HN 0.440 nan 8.290 nan 0.000 0.557 288 V N 1.348 121.105 119.914 -0.261 0.000 2.720 288 V HA -0.139 3.984 4.120 0.004 0.000 0.256 288 V C 2.424 178.289 176.094 -0.382 0.000 1.082 288 V CA 3.134 65.214 62.300 -0.367 0.000 1.101 288 V CB -0.877 30.847 31.823 -0.165 0.000 0.693 288 V HN 0.635 nan 8.190 nan 0.000 0.479 289 N N -0.007 118.504 118.700 -0.314 0.000 2.396 289 N HA -0.116 4.627 4.740 0.004 0.000 0.180 289 N C 1.395 176.726 175.510 -0.299 0.000 1.028 289 N CA 1.224 54.098 53.050 -0.293 0.000 0.893 289 N CB -0.167 38.189 38.487 -0.219 0.000 0.967 289 N HN 0.486 nan 8.380 nan 0.000 0.440 290 D N 0.437 120.580 120.400 -0.427 0.000 2.218 290 D HA -0.066 4.576 4.640 0.004 0.000 0.204 290 D C 1.666 177.676 176.300 -0.483 0.000 0.976 290 D CA 0.813 54.415 54.000 -0.664 0.000 0.853 290 D CB 0.144 40.182 40.800 -1.270 0.000 0.939 290 D HN 0.400 nan 8.370 nan 0.000 0.481 291 I N 0.494 120.891 120.570 -0.289 0.000 2.429 291 I HA -0.114 4.058 4.170 0.004 0.000 0.247 291 I C 2.216 178.406 176.117 0.122 0.000 1.099 291 I CA 0.439 61.769 61.300 0.050 0.000 1.422 291 I CB 0.005 37.968 38.000 -0.062 0.000 1.112 291 I HN -0.210 nan 8.210 nan 0.000 0.430 292 K N 1.134 121.410 120.400 -0.206 0.000 2.211 292 K HA -0.134 4.188 4.320 0.004 0.000 0.204 292 K C 1.177 177.845 176.600 0.114 0.000 1.047 292 K CA 1.508 57.611 56.287 -0.307 0.000 0.935 292 K CB -0.359 31.639 32.500 -0.838 0.000 0.728 292 K HN 0.473 nan 8.250 nan 0.000 0.452 293 N N -0.285 118.464 118.700 0.081 0.000 2.280 293 N HA -0.037 4.706 4.740 0.004 0.000 0.192 293 N C 0.029 175.668 175.510 0.215 0.000 1.109 293 N CA -0.263 52.865 53.050 0.130 0.000 0.855 293 N CB 0.184 38.681 38.487 0.017 0.000 0.974 293 N HN 0.156 nan 8.380 nan 0.000 0.482 294 H N 1.147 120.377 119.070 0.267 0.000 2.897 294 H HA 0.112 4.671 4.556 0.004 0.000 0.347 294 H C 1.518 177.044 175.328 0.330 0.000 1.068 294 H CA 0.659 56.905 56.048 0.331 0.000 1.426 294 H CB 0.851 30.888 29.762 0.460 0.000 1.410 294 H HN 0.046 nan 8.280 nan 0.000 0.597 295 K N 3.801 124.143 120.400 -0.097 0.000 2.281 295 K HA -0.208 4.115 4.320 0.004 0.000 0.203 295 K C 1.874 178.607 176.600 0.223 0.000 1.046 295 K CA 1.529 57.842 56.287 0.043 0.000 0.938 295 K CB -1.198 31.251 32.500 -0.086 0.000 0.737 295 K HN 0.887 nan 8.250 nan 0.000 0.458 296 W N -0.501 120.960 121.300 0.268 0.000 2.467 296 W HA 0.123 4.785 4.660 0.004 0.000 0.275 296 W C 0.824 177.275 176.519 -0.114 0.000 1.239 296 W CA 0.655 58.014 57.345 0.023 0.000 1.266 296 W CB 0.143 29.547 29.460 -0.094 0.000 1.112 296 W HN 0.220 nan 8.180 nan 0.000 0.576 297 F N 0.180 120.283 119.950 0.256 0.000 2.660 297 F HA 0.293 4.822 4.527 0.004 0.000 0.302 297 F C 2.060 177.881 175.800 0.034 0.000 1.103 297 F CA 0.384 58.434 58.000 0.084 0.000 1.340 297 F CB -0.956 38.279 39.000 0.392 0.000 1.048 297 F HN -0.073 nan 8.300 nan 0.000 0.551 298 A N 0.130 123.044 122.820 0.157 0.000 1.917 298 A HA -0.270 4.052 4.320 0.004 0.000 0.219 298 A C 2.372 179.969 177.584 0.022 0.000 1.182 298 A CA 2.530 54.623 52.037 0.095 0.000 0.633 298 A CB -1.246 17.779 19.000 0.042 0.000 0.819 298 A HN 0.397 nan 8.150 nan 0.000 0.448 299 T N -3.187 111.331 114.554 -0.060 0.000 3.085 299 T HA 0.067 4.419 4.350 0.004 0.000 0.263 299 T C 0.703 175.323 174.700 -0.135 0.000 1.127 299 T CA 0.968 63.009 62.100 -0.099 0.000 1.103 299 T CB -0.732 68.049 68.868 -0.144 0.000 0.921 299 T HN 0.258 nan 8.240 nan 0.000 0.510 300 T N 3.499 117.947 114.554 -0.175 0.000 2.814 300 T HA 0.225 4.578 4.350 0.004 0.000 0.297 300 T C -0.448 173.984 174.700 -0.448 0.000 0.956 300 T CA -0.386 61.481 62.100 -0.388 0.000 1.123 300 T CB 0.893 69.368 68.868 -0.653 0.000 0.902 300 T HN 0.213 nan 8.240 nan 0.000 0.528 301 D N 2.239 122.440 120.400 -0.332 0.000 2.467 301 D HA 0.169 4.811 4.640 0.004 0.000 0.220 301 D C 0.264 176.471 176.300 -0.155 0.000 1.103 301 D CA -0.833 53.075 54.000 -0.155 0.000 0.886 301 D CB 0.300 41.066 40.800 -0.057 0.000 1.025 301 D HN 0.599 nan 8.370 nan 0.000 0.514 302 W N 3.429 124.745 121.300 0.026 0.000 2.342 302 W HA -0.129 4.533 4.660 0.004 0.000 0.297 302 W C 2.258 178.816 176.519 0.066 0.000 1.213 302 W CA 0.541 57.902 57.345 0.026 0.000 1.251 302 W CB -0.327 29.120 29.460 -0.021 0.000 1.136 302 W HN 0.520 nan 8.180 nan 0.000 0.526 303 I N -2.163 118.554 120.570 0.246 0.000 2.500 303 I HA 0.035 4.207 4.170 0.004 0.000 0.252 303 I C 2.284 178.511 176.117 0.184 0.000 1.142 303 I CA 1.502 62.916 61.300 0.190 0.000 1.451 303 I CB -1.136 36.931 38.000 0.111 0.000 1.093 303 I HN -0.086 nan 8.210 nan 0.000 0.430 304 A N 1.837 124.732 122.820 0.125 0.000 1.968 304 A HA 0.009 4.332 4.320 0.004 0.000 0.217 304 A C 2.328 179.988 177.584 0.128 0.000 1.169 304 A CA 0.991 53.084 52.037 0.094 0.000 0.638 304 A CB -0.525 18.511 19.000 0.060 0.000 0.812 304 A HN 0.409 nan 8.150 nan 0.000 0.446 305 I N -1.395 119.267 120.570 0.153 0.000 2.202 305 I HA -0.224 3.948 4.170 0.004 0.000 0.242 305 I C 2.383 178.709 176.117 0.348 0.000 1.091 305 I CA 1.642 63.074 61.300 0.220 0.000 1.368 305 I CB -1.299 36.743 38.000 0.069 0.000 1.058 305 I HN 0.602 nan 8.210 nan 0.000 0.410 306 Y N 2.112 122.544 120.300 0.220 0.000 2.128 306 Y HA -0.273 4.279 4.550 0.004 0.000 0.284 306 Y C 2.520 178.355 175.900 -0.109 0.000 1.154 306 Y CA 1.766 59.915 58.100 0.082 0.000 1.149 306 Y CB -0.213 38.233 38.460 -0.024 0.000 0.976 306 Y HN 0.231 nan 8.280 nan 0.000 0.505 307 Q N 0.691 120.359 119.800 -0.219 0.000 2.482 307 Q HA 0.003 4.346 4.340 0.004 0.000 0.209 307 Q C -0.162 175.676 176.000 -0.270 0.000 0.961 307 Q CA 0.398 56.026 55.803 -0.293 0.000 0.945 307 Q CB 0.056 28.754 28.738 -0.067 0.000 1.012 307 Q HN 0.400 nan 8.270 nan 0.000 0.515 308 R N -0.290 120.057 120.500 -0.256 0.000 3.422 308 R HA -0.230 4.112 4.340 0.004 0.000 0.267 308 R C 0.106 176.349 176.300 -0.095 0.000 1.074 308 R CA 0.765 56.633 56.100 -0.387 0.000 0.718 308 R CB -1.754 28.090 30.300 -0.760 0.000 1.157 308 R HN 0.314 nan 8.270 nan 0.000 0.440 309 K N 0.240 120.661 120.400 0.036 0.000 2.379 309 K HA 0.125 4.447 4.320 0.004 0.000 0.194 309 K C 0.808 177.483 176.600 0.124 0.000 1.031 309 K CA 0.346 56.669 56.287 0.060 0.000 1.037 309 K CB 0.595 33.113 32.500 0.030 0.000 0.824 309 K HN -0.027 nan 8.250 nan 0.000 0.516 310 V N 2.944 123.001 119.914 0.238 0.000 2.614 310 V HA 0.074 4.196 4.120 0.004 0.000 0.291 310 V C 0.449 176.658 176.094 0.191 0.000 1.049 310 V CA -0.177 62.252 62.300 0.215 0.000 1.038 310 V CB 0.862 32.859 31.823 0.292 0.000 0.980 310 V HN 0.334 nan 8.190 nan 0.000 0.481 311 E N 3.313 123.508 120.200 -0.007 0.000 2.324 311 E HA 0.557 4.909 4.350 0.004 0.000 0.271 311 E C 0.310 176.662 176.600 -0.413 0.000 1.028 311 E CA 0.010 56.333 56.400 -0.129 0.000 0.890 311 E CB 0.769 30.381 29.700 -0.145 0.000 1.004 311 E HN 1.255 nan 8.360 nan 0.000 0.431 312 A N 3.895 126.419 122.820 -0.494 0.000 2.388 312 A HA 0.524 4.847 4.320 0.004 0.000 0.257 312 A C -1.511 175.623 177.584 -0.751 0.000 1.095 312 A CA -0.912 50.540 52.037 -0.975 0.000 0.791 312 A CB 0.346 19.008 19.000 -0.564 0.000 1.029 312 A HN 0.577 nan 8.150 nan 0.000 0.489 313 P HA 0.167 nan 4.420 nan 0.000 0.245 313 P C -0.661 176.330 177.300 -0.516 0.000 1.212 313 P CA 0.658 63.311 63.100 -0.744 0.000 0.774 313 P CB -0.029 31.052 31.700 -1.031 0.000 0.999 314 F N 0.364 120.008 119.950 -0.510 0.000 2.639 314 F HA 0.380 4.909 4.527 0.004 0.000 0.320 314 F C -2.085 173.617 175.800 -0.163 0.000 1.128 314 F CA -1.544 56.290 58.000 -0.277 0.000 1.037 314 F CB 1.200 40.106 39.000 -0.155 0.000 1.288 314 F HN -0.404 nan 8.300 nan 0.000 0.463 315 I N 6.535 126.619 120.570 -0.810 0.000 2.389 315 I HA 0.356 4.529 4.170 0.004 0.000 0.288 315 I C -2.350 173.172 176.117 -0.990 0.000 0.999 315 I CA -2.424 58.472 61.300 -0.672 0.000 1.129 315 I CB 1.474 39.267 38.000 -0.344 0.000 1.288 315 I HN 0.404 nan 8.210 nan 0.000 0.444 316 P HA 0.113 nan 4.420 nan 0.000 0.264 316 P C -0.036 177.234 177.300 -0.051 0.000 1.193 316 P CA 0.084 62.982 63.100 -0.335 0.000 0.763 316 P CB 0.309 32.042 31.700 0.056 0.000 0.810 317 K N 4.114 124.533 120.400 0.032 0.000 2.285 317 K HA 0.581 4.903 4.320 0.004 0.000 0.286 317 K C -0.295 176.423 176.600 0.197 0.000 1.072 317 K CA -0.224 56.077 56.287 0.023 0.000 0.913 317 K CB -0.616 31.919 32.500 0.057 0.000 1.067 317 K HN 0.649 nan 8.250 nan 0.000 0.479 318 F N -0.739 119.219 119.950 0.013 0.000 2.817 318 F HA 0.550 5.080 4.527 0.004 0.000 0.317 318 F C 0.344 176.164 175.800 0.032 0.000 1.168 318 F CA -1.306 56.719 58.000 0.042 0.000 0.911 318 F CB 1.081 40.117 39.000 0.060 0.000 1.337 318 F HN 0.323 nan 8.300 nan 0.000 0.464 319 K N 0.940 121.475 120.400 0.224 0.000 3.502 319 K HA 0.469 4.792 4.320 0.004 0.000 0.163 319 K C 0.709 177.407 176.600 0.163 0.000 1.142 319 K CA -0.112 56.238 56.287 0.105 0.000 1.539 319 K CB -0.438 32.135 32.500 0.121 0.000 2.125 319 K HN 0.857 nan 8.250 nan 0.000 0.491 320 G N 1.424 110.339 108.800 0.191 0.000 2.634 320 G HA2 0.094 4.057 3.960 0.004 0.000 0.255 320 G HA3 0.094 4.057 3.960 0.004 0.000 0.255 320 G C -1.960 173.130 174.900 0.316 0.000 1.205 320 G CA -0.867 44.355 45.100 0.203 0.000 0.884 320 G HN 0.096 nan 8.290 nan 0.000 0.549 321 P HA -0.091 nan 4.420 nan 0.000 0.218 321 P C 1.617 178.986 177.300 0.116 0.000 1.146 321 P CA 1.681 64.918 63.100 0.228 0.000 0.820 321 P CB 0.192 32.018 31.700 0.210 0.000 0.778 322 G N -1.662 107.060 108.800 -0.129 0.000 3.141 322 G HA2 -0.031 3.931 3.960 0.004 0.000 0.218 322 G HA3 -0.031 3.931 3.960 0.004 0.000 0.218 322 G C 0.002 174.812 174.900 -0.150 0.000 1.170 322 G CA -0.110 44.611 45.100 -0.632 0.000 0.769 322 G HN 0.177 nan 8.290 nan 0.000 0.546 323 D N 0.786 121.251 120.400 0.109 0.000 2.424 323 D HA 0.195 4.837 4.640 0.004 0.000 0.244 323 D C 1.555 178.008 176.300 0.254 0.000 1.134 323 D CA 0.381 54.487 54.000 0.176 0.000 0.881 323 D CB 1.260 42.226 40.800 0.277 0.000 1.191 323 D HN 0.085 nan 8.370 nan 0.000 0.445 324 T N -0.786 113.905 114.554 0.228 0.000 3.129 324 T HA 0.120 4.473 4.350 0.004 0.000 0.267 324 T C 1.524 176.422 174.700 0.329 0.000 1.018 324 T CA -0.253 62.046 62.100 0.330 0.000 0.903 324 T CB -0.006 68.967 68.868 0.175 0.000 1.067 324 T HN 0.144 nan 8.240 nan 0.000 0.549 325 S N 2.801 118.651 115.700 0.249 0.000 2.387 325 S HA -0.140 4.332 4.470 0.004 0.000 0.230 325 S C 1.742 176.448 174.600 0.177 0.000 1.035 325 S CA 1.777 60.096 58.200 0.198 0.000 1.014 325 S CB -0.465 62.848 63.200 0.188 0.000 0.836 325 S HN 0.707 nan 8.310 nan 0.000 0.466 326 N N -0.277 118.516 118.700 0.155 0.000 2.494 326 N HA 0.143 4.885 4.740 0.004 0.000 0.182 326 N C -0.381 175.029 175.510 -0.167 0.000 1.076 326 N CA 0.359 53.405 53.050 -0.007 0.000 0.908 326 N CB 0.082 38.530 38.487 -0.065 0.000 0.967 326 N HN 0.265 nan 8.380 nan 0.000 0.449 327 F N 0.776 120.793 119.950 0.111 0.000 2.425 327 F HA 0.290 4.819 4.527 0.003 0.000 0.331 327 F C 0.789 176.654 175.800 0.108 0.000 1.085 327 F CA -1.061 57.017 58.000 0.129 0.000 1.028 327 F CB 0.887 39.992 39.000 0.175 0.000 1.177 327 F HN -0.120 nan 8.300 nan 0.000 0.487 328 D N 0.926 121.492 120.400 0.277 0.000 2.423 328 D HA 0.134 4.776 4.640 0.004 0.000 0.255 328 D C -0.790 175.530 176.300 0.034 0.000 1.174 328 D CA -0.197 53.856 54.000 0.088 0.000 1.008 328 D CB 0.799 41.574 40.800 -0.041 0.000 1.101 328 D HN 0.396 nan 8.370 nan 0.000 0.516 329 D N 0.194 120.535 120.400 -0.098 0.000 2.210 329 D HA 0.273 4.915 4.640 0.004 0.000 0.249 329 D C -0.494 175.641 176.300 -0.274 0.000 1.078 329 D CA 0.142 54.100 54.000 -0.070 0.000 0.875 329 D CB 0.802 41.587 40.800 -0.024 0.000 1.175 329 D HN 0.240 nan 8.370 nan 0.000 0.440 330 Y N -0.185 120.138 120.300 0.039 0.000 2.536 330 Y HA 0.161 4.713 4.550 0.004 0.000 0.347 330 Y C 0.679 176.591 175.900 0.020 0.000 1.000 330 Y CA -1.121 56.994 58.100 0.026 0.000 1.051 330 Y CB 1.349 39.820 38.460 0.019 0.000 1.259 330 Y HN 0.252 nan 8.280 nan 0.000 0.468 331 E N 2.150 122.458 120.200 0.180 0.000 2.480 331 E HA -0.032 4.320 4.350 0.004 0.000 0.258 331 E C -0.801 175.857 176.600 0.096 0.000 0.984 331 E CA -0.119 56.345 56.400 0.107 0.000 0.930 331 E CB 0.520 30.269 29.700 0.083 0.000 0.936 331 E HN 0.399 nan 8.360 nan 0.000 0.466 332 E N 4.542 124.784 120.200 0.070 0.000 2.052 332 E HA 0.122 4.474 4.350 0.004 0.000 0.283 332 E C -0.650 175.972 176.600 0.037 0.000 1.071 332 E CA 0.119 56.550 56.400 0.052 0.000 0.851 332 E CB 0.792 30.520 29.700 0.047 0.000 1.066 332 E HN 0.491 nan 8.360 nan 0.000 0.396 333 E N 1.665 121.882 120.200 0.029 0.000 2.232 333 E HA 0.216 4.569 4.350 0.004 0.000 0.264 333 E C -0.161 176.450 176.600 0.019 0.000 0.973 333 E CA -0.891 55.522 56.400 0.022 0.000 0.849 333 E CB 1.480 31.190 29.700 0.017 0.000 1.198 333 E HN 0.244 nan 8.360 nan 0.000 0.407 334 E N 1.226 121.437 120.200 0.018 0.000 2.392 334 E HA 0.053 4.405 4.350 0.004 0.000 0.264 334 E C -0.215 176.398 176.600 0.020 0.000 1.024 334 E CA 0.289 56.701 56.400 0.021 0.000 0.903 334 E CB 0.621 30.333 29.700 0.019 0.000 0.963 334 E HN 0.366 nan 8.360 nan 0.000 0.432 335 I N 3.134 123.723 120.570 0.032 0.000 2.241 335 I HA 0.062 4.234 4.170 0.004 0.000 0.294 335 I C 0.977 177.122 176.117 0.046 0.000 1.145 335 I CA -0.106 61.221 61.300 0.045 0.000 1.261 335 I CB 0.106 38.154 38.000 0.080 0.000 1.475 335 I HN 0.267 nan 8.210 nan 0.000 0.533 336 R N 5.695 126.211 120.500 0.026 0.000 2.288 336 R HA 0.570 4.913 4.340 0.004 0.000 0.330 336 R C -0.607 175.709 176.300 0.026 0.000 1.069 336 R CA -0.127 55.987 56.100 0.022 0.000 0.941 336 R CB 0.059 30.365 30.300 0.009 0.000 0.998 336 R HN 0.423 nan 8.270 nan 0.000 0.452 340 N N 2.662 121.369 118.700 0.013 0.000 2.319 340 N HA 0.384 5.126 4.740 0.004 0.000 0.305 340 N C -1.015 174.504 175.510 0.015 0.000 1.103 340 N CA -0.617 52.441 53.050 0.013 0.000 0.815 340 N CB 1.706 40.199 38.487 0.011 0.000 1.288 340 N HN 0.239 nan 8.380 nan 0.000 0.493 341 E N 1.688 121.899 120.200 0.019 0.000 2.324 341 E HA 0.040 4.392 4.350 0.004 0.000 0.271 341 E C -0.828 175.786 176.600 0.023 0.000 1.028 341 E CA -0.215 56.199 56.400 0.023 0.000 0.890 341 E CB 0.420 30.138 29.700 0.030 0.000 1.004 341 E HN 0.221 nan 8.360 nan 0.000 0.431 342 K N 3.394 123.806 120.400 0.020 0.000 2.244 342 K HA 0.244 4.567 4.320 0.004 0.000 0.260 342 K C -0.262 176.375 176.600 0.062 0.000 0.951 342 K CA -0.692 55.611 56.287 0.027 0.000 0.826 342 K CB 1.376 33.880 32.500 0.007 0.000 1.108 342 K HN 0.744 nan 8.250 nan 0.000 0.433 343 C N 2.060 121.408 119.300 0.081 0.000 4.268 343 C HA -0.140 4.322 4.460 0.004 0.000 0.299 343 C C 1.936 177.047 174.990 0.201 0.000 1.429 343 C CA 0.744 59.844 59.018 0.137 0.000 2.018 343 C CB -2.376 25.499 27.740 0.225 0.000 1.277 343 C HN 1.076 nan 8.230 nan 0.000 0.767 344 G N 0.553 109.425 108.800 0.121 0.000 2.440 344 G HA2 -0.011 3.951 3.960 0.004 0.000 0.218 344 G HA3 -0.011 3.951 3.960 0.004 0.000 0.218 344 G C 1.568 176.522 174.900 0.090 0.000 1.154 344 G CA 1.956 47.124 45.100 0.114 0.000 0.767 344 G HN 0.991 nan 8.290 nan 0.000 0.552 345 K N 0.767 121.190 120.400 0.039 0.000 2.026 345 K HA -0.044 4.278 4.320 0.004 0.000 0.208 345 K C 2.248 178.811 176.600 -0.063 0.000 1.048 345 K CA 2.028 58.312 56.287 -0.005 0.000 0.929 345 K CB -0.747 31.740 32.500 -0.022 0.000 0.713 345 K HN 0.443 nan 8.250 nan 0.000 0.439 346 E N -0.646 119.466 120.200 -0.146 0.000 2.153 346 E HA 0.006 4.358 4.350 0.004 0.000 0.194 346 E C 0.912 177.163 176.600 -0.581 0.000 0.988 346 E CA 1.152 57.307 56.400 -0.407 0.000 0.811 346 E CB -0.115 29.220 29.700 -0.609 0.000 0.746 346 E HN 0.665 nan 8.360 nan 0.000 0.466 347 F N -0.400 119.546 119.950 -0.007 0.000 2.750 347 F HA 0.195 4.725 4.527 0.004 0.000 0.297 347 F C 1.810 177.648 175.800 0.064 0.000 1.138 347 F CA -0.129 57.883 58.000 0.021 0.000 1.346 347 F CB 0.121 39.094 39.000 -0.044 0.000 0.965 347 F HN -0.099 nan 8.300 nan 0.000 0.514 348 T N -0.481 114.147 114.554 0.124 0.000 2.803 348 T HA -0.216 4.136 4.350 0.004 0.000 0.269 348 T C 1.889 176.655 174.700 0.110 0.000 1.052 348 T CA 2.003 64.165 62.100 0.102 0.000 1.136 348 T CB -0.044 68.848 68.868 0.039 0.000 0.864 348 T HN 0.434 nan 8.240 nan 0.000 0.467 349 E N -1.149 119.114 120.200 0.105 0.000 2.299 349 E HA 0.141 4.494 4.350 0.004 0.000 0.193 349 E C 0.438 177.107 176.600 0.115 0.000 0.998 349 E CA -0.272 56.171 56.400 0.071 0.000 0.851 349 E CB 0.062 29.771 29.700 0.016 0.000 0.795 349 E HN 0.513 nan 8.360 nan 0.000 0.492 350 F N 0.000 119.998 119.950 0.079 0.000 2.286 350 F HA 0.000 4.529 4.527 0.004 0.000 0.279 350 F CA 0.000 58.052 58.000 0.086 0.000 1.383 350 F CB 0.000 39.082 39.000 0.137 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574