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 3aak_1_A DATA FIRST_RESID 25 DATA SEQUENCE QSFLWNVFQR VDKDRSGVIS DTELQQALSN GTWTPFNPVT VRSIISMFDR DATA SEQUENCE ENKAGVNFSE FTGVWKYITD WQNVFRTYDR DNSGMIDKNE LKQALSGAGY DATA SEQUENCE RLSDQFHDIL IRKFDRQGRG QIAFDDFIQG CIVLQRLTDI FRRYDTDQDG DATA SEQUENCE WIQVSYEQYL SMVFSIV 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.120 176.000 0.200 0.000 1.003 25 Q CA 0.000 55.884 55.803 0.135 0.000 1.022 25 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 26 S N 2.426 118.221 115.700 0.159 0.000 2.436 26 S HA -0.032 4.484 4.470 0.077 0.000 0.228 26 S C 1.466 176.210 174.600 0.240 0.000 1.014 26 S CA 0.851 59.155 58.200 0.173 0.000 0.950 26 S CB -0.338 62.930 63.200 0.113 0.000 0.784 26 S HN 0.567 nan 8.310 nan 0.000 0.504 27 F N 2.676 122.665 119.950 0.066 0.000 2.171 27 F HA 0.146 4.719 4.527 0.076 0.000 0.300 27 F C 1.728 177.540 175.800 0.020 0.000 1.090 27 F CA 0.872 58.885 58.000 0.023 0.000 1.293 27 F CB -0.452 38.525 39.000 -0.038 0.000 1.013 27 F HN 0.137 nan 8.300 nan 0.000 0.486 28 L N -0.866 120.316 121.223 -0.070 0.000 2.131 28 L HA -0.240 4.146 4.340 0.077 0.000 0.210 28 L C 2.530 179.590 176.870 0.316 0.000 1.092 28 L CA 1.285 56.093 54.840 -0.054 0.000 0.759 28 L CB -0.931 41.168 42.059 0.066 0.000 0.903 28 L HN 0.459 nan 8.230 nan 0.000 0.435 29 W N 1.574 122.939 121.300 0.108 0.000 2.388 29 W HA -0.180 4.525 4.660 0.076 0.000 0.294 29 W C 1.890 178.375 176.519 -0.056 0.000 1.212 29 W CA 1.589 58.872 57.345 -0.103 0.000 1.271 29 W CB -0.124 29.117 29.460 -0.365 0.000 1.126 29 W HN 0.270 nan 8.180 nan 0.000 0.535 30 N N 0.132 118.768 118.700 -0.108 0.000 2.188 30 N HA -0.182 4.604 4.740 0.077 0.000 0.184 30 N C 1.691 177.039 175.510 -0.272 0.000 1.018 30 N CA 2.088 55.011 53.050 -0.211 0.000 0.858 30 N CB -0.525 37.908 38.487 -0.089 0.000 0.989 30 N HN -0.126 nan 8.380 nan 0.000 0.426 31 V N 0.572 120.316 119.914 -0.283 0.000 2.307 31 V HA -0.207 3.959 4.120 0.077 0.000 0.245 31 V C 1.787 177.732 176.094 -0.248 0.000 1.045 31 V CA 1.400 63.575 62.300 -0.207 0.000 1.024 31 V CB -0.690 31.054 31.823 -0.131 0.000 0.651 31 V HN 0.264 nan 8.190 nan 0.000 0.449 32 F N 0.938 120.631 119.950 -0.428 0.000 2.091 32 F HA -0.283 4.290 4.527 0.076 0.000 0.299 32 F C 2.593 177.997 175.800 -0.659 0.000 1.103 32 F CA 2.213 59.790 58.000 -0.705 0.000 1.228 32 F CB -0.292 38.451 39.000 -0.428 0.000 0.984 32 F HN 0.142 nan 8.300 nan 0.000 0.477 33 Q N -0.529 118.896 119.800 -0.625 0.000 2.124 33 Q HA -0.225 4.161 4.340 0.077 0.000 0.202 33 Q C 2.292 178.026 176.000 -0.445 0.000 0.977 33 Q CA 1.659 57.092 55.803 -0.616 0.000 0.850 33 Q CB -0.187 28.176 28.738 -0.626 0.000 0.901 33 Q HN 0.288 nan 8.270 nan 0.000 0.429 34 R N -0.432 119.852 120.500 -0.359 0.000 2.090 34 R HA -0.077 4.309 4.340 0.077 0.000 0.228 34 R C 2.104 178.243 176.300 -0.270 0.000 1.110 34 R CA 0.896 56.844 56.100 -0.254 0.000 0.973 34 R CB -0.135 30.060 30.300 -0.175 0.000 0.869 34 R HN 0.081 nan 8.270 nan 0.000 0.440 35 V N 0.278 119.976 119.914 -0.361 0.000 2.407 35 V HA -0.105 4.061 4.120 0.077 0.000 0.245 35 V C 0.652 176.492 176.094 -0.423 0.000 1.041 35 V CA 1.160 63.248 62.300 -0.353 0.000 1.040 35 V CB -0.401 31.193 31.823 -0.381 0.000 0.671 35 V HN 0.234 nan 8.190 nan 0.000 0.455 36 D N 0.559 120.577 120.400 -0.637 0.000 2.545 36 D HA 0.053 4.739 4.640 0.077 0.000 0.227 36 D C 1.333 177.417 176.300 -0.360 0.000 1.150 36 D CA 0.302 53.948 54.000 -0.590 0.000 1.046 36 D CB 0.152 40.389 40.800 -0.937 0.000 1.098 36 D HN 0.257 nan 8.370 nan 0.000 0.502 37 K N 0.924 121.174 120.400 -0.250 0.000 2.167 37 K HA -0.083 4.283 4.320 0.077 0.000 0.203 37 K C 1.207 177.728 176.600 -0.131 0.000 1.052 37 K CA 0.919 57.103 56.287 -0.173 0.000 0.956 37 K CB 0.249 32.670 32.500 -0.131 0.000 0.735 37 K HN 0.402 nan 8.250 nan 0.000 0.451 38 D N 0.609 120.936 120.400 -0.121 0.000 2.363 38 D HA -0.124 4.562 4.640 0.077 0.000 0.220 38 D C -0.010 176.242 176.300 -0.079 0.000 0.994 38 D CA 0.234 54.184 54.000 -0.083 0.000 0.890 38 D CB -0.164 40.598 40.800 -0.064 0.000 0.906 38 D HN 0.027 nan 8.370 nan 0.000 0.530 39 R N -0.368 120.063 120.500 -0.115 0.000 3.525 39 R HA -0.173 4.213 4.340 0.077 0.000 0.276 39 R C 1.066 177.342 176.300 -0.039 0.000 1.116 39 R CA 0.820 56.864 56.100 -0.094 0.000 0.745 39 R CB -2.898 27.362 30.300 -0.067 0.000 1.185 39 R HN 0.459 nan 8.270 nan 0.000 0.454 40 S N -1.202 114.473 115.700 -0.041 0.000 2.496 40 S HA 0.119 4.635 4.470 0.077 0.000 0.224 40 S C 1.557 176.193 174.600 0.061 0.000 0.996 40 S CA 0.975 59.178 58.200 0.005 0.000 0.927 40 S CB 0.814 64.012 63.200 -0.004 0.000 0.774 40 S HN 0.961 nan 8.310 nan 0.000 0.524 41 G N -0.302 108.555 108.800 0.095 0.000 2.176 41 G HA2 -0.191 3.815 3.960 0.077 0.000 0.232 41 G HA3 -0.191 3.815 3.960 0.077 0.000 0.232 41 G C -0.041 175.068 174.900 0.350 0.000 0.986 41 G CA -0.013 45.246 45.100 0.265 0.000 0.643 41 G HN 0.920 nan 8.290 nan 0.000 0.522 42 V N 1.605 121.614 119.914 0.159 0.000 2.623 42 V HA 0.528 4.694 4.120 0.077 0.000 0.304 42 V C 0.254 176.335 176.094 -0.022 0.000 1.054 42 V CA -0.822 61.562 62.300 0.141 0.000 0.882 42 V CB 1.864 33.751 31.823 0.107 0.000 1.002 42 V HN 0.303 nan 8.190 nan 0.000 0.424 43 I N 4.669 125.207 120.570 -0.053 0.000 2.337 43 I HA 0.273 4.489 4.170 0.077 0.000 0.291 43 I C 1.029 177.130 176.117 -0.026 0.000 1.046 43 I CA 0.325 61.538 61.300 -0.145 0.000 1.324 43 I CB 1.273 39.140 38.000 -0.220 0.000 1.409 43 I HN 0.795 nan 8.210 nan 0.000 0.494 44 S N 2.885 118.560 115.700 -0.040 0.000 2.661 44 S HA 0.209 4.725 4.470 0.077 0.000 0.265 44 S C 0.628 175.231 174.600 0.005 0.000 1.225 44 S CA -0.612 57.585 58.200 -0.004 0.000 0.986 44 S CB 1.160 64.353 63.200 -0.011 0.000 1.008 44 S HN 0.587 nan 8.310 nan 0.000 0.565 45 D N 0.945 121.356 120.400 0.019 0.000 2.117 45 D HA -0.027 4.659 4.640 0.077 0.000 0.197 45 D C 1.949 178.259 176.300 0.018 0.000 0.987 45 D CA 1.933 55.950 54.000 0.028 0.000 0.829 45 D CB -0.590 40.230 40.800 0.033 0.000 0.961 45 D HN 0.694 nan 8.370 nan 0.000 0.460 46 T N 0.202 114.760 114.554 0.006 0.000 2.821 46 T HA -0.100 4.296 4.350 0.077 0.000 0.267 46 T C 1.672 176.363 174.700 -0.016 0.000 1.046 46 T CA 0.960 63.061 62.100 0.002 0.000 1.139 46 T CB -0.223 68.643 68.868 -0.003 0.000 0.871 46 T HN 0.264 nan 8.240 nan 0.000 0.454 47 E N 0.618 120.796 120.200 -0.037 0.000 2.072 47 E HA -0.036 4.360 4.350 0.077 0.000 0.191 47 E C 2.112 178.672 176.600 -0.067 0.000 0.985 47 E CA 0.632 56.990 56.400 -0.070 0.000 0.801 47 E CB -0.221 29.410 29.700 -0.115 0.000 0.750 47 E HN 0.206 nan 8.360 nan 0.000 0.452 48 L N 1.433 122.631 121.223 -0.041 0.000 2.093 48 L HA -0.195 4.191 4.340 0.077 0.000 0.208 48 L C 2.411 179.234 176.870 -0.079 0.000 1.085 48 L CA 1.714 56.535 54.840 -0.030 0.000 0.755 48 L CB -0.368 41.703 42.059 0.020 0.000 0.904 48 L HN 0.084 nan 8.230 nan 0.000 0.435 49 Q N -0.895 118.883 119.800 -0.038 0.000 2.061 49 Q HA -0.291 4.095 4.340 0.077 0.000 0.204 49 Q C 2.170 178.158 176.000 -0.021 0.000 0.984 49 Q CA 2.228 58.026 55.803 -0.009 0.000 0.846 49 Q CB -0.101 28.672 28.738 0.058 0.000 0.902 49 Q HN 0.656 nan 8.270 nan 0.000 0.421 50 Q N -0.836 118.951 119.800 -0.021 0.000 2.224 50 Q HA -0.052 4.334 4.340 0.077 0.000 0.203 50 Q C 1.625 177.604 176.000 -0.035 0.000 0.970 50 Q CA 1.087 56.881 55.803 -0.015 0.000 0.865 50 Q CB 0.060 28.786 28.738 -0.021 0.000 0.922 50 Q HN 0.407 nan 8.270 nan 0.000 0.445 51 A N -0.059 122.723 122.820 -0.063 0.000 2.251 51 A HA 0.171 4.537 4.320 0.077 0.000 0.209 51 A C 0.471 177.999 177.584 -0.093 0.000 1.187 51 A CA 0.138 52.139 52.037 -0.059 0.000 0.823 51 A CB 0.202 19.177 19.000 -0.043 0.000 0.846 51 A HN 0.161 nan 8.150 nan 0.000 0.486 52 L N -0.166 120.951 121.223 -0.177 0.000 2.329 52 L HA 0.463 4.849 4.340 0.077 0.000 0.279 52 L C 0.082 176.896 176.870 -0.093 0.000 1.014 52 L CA -0.505 54.141 54.840 -0.324 0.000 0.814 52 L CB 2.084 43.544 42.059 -0.999 0.000 1.257 52 L HN 0.105 nan 8.230 nan 0.000 0.424 53 S N 1.328 117.036 115.700 0.013 0.000 2.509 53 S HA 0.311 4.827 4.470 0.077 0.000 0.297 53 S C 0.431 175.199 174.600 0.280 0.000 1.118 53 S CA -0.738 57.524 58.200 0.103 0.000 1.074 53 S CB 0.827 64.002 63.200 -0.042 0.000 1.038 53 S HN 0.819 nan 8.310 nan 0.000 0.498 54 N N 2.640 121.449 118.700 0.183 0.000 2.187 54 N HA 0.206 4.992 4.740 0.077 0.000 0.212 54 N C 0.915 176.348 175.510 -0.129 0.000 1.152 54 N CA 0.011 53.089 53.050 0.047 0.000 0.872 54 N CB 0.253 38.676 38.487 -0.106 0.000 1.025 54 N HN 0.885 nan 8.380 nan 0.000 0.514 55 G N 1.340 109.994 108.800 -0.242 0.000 2.198 55 G HA2 -0.321 3.685 3.960 0.077 0.000 0.260 55 G HA3 -0.321 3.685 3.960 0.077 0.000 0.260 55 G C 0.549 175.130 174.900 -0.531 0.000 1.025 55 G CA 1.031 45.878 45.100 -0.421 0.000 0.769 55 G HN 0.642 nan 8.290 nan 0.000 0.507 56 T N -5.174 109.116 114.554 -0.440 0.000 3.192 56 T HA 0.296 4.692 4.350 0.077 0.000 0.295 56 T C 0.916 175.657 174.700 0.069 0.000 0.947 56 T CA 0.627 62.608 62.100 -0.197 0.000 0.916 56 T CB -0.245 68.602 68.868 -0.034 0.000 1.169 56 T HN 1.186 nan 8.240 nan 0.000 0.540 57 W N 2.594 123.913 121.300 0.031 0.000 5.121 57 W HA -0.237 4.469 4.660 0.077 0.000 0.372 57 W C -0.185 176.350 176.519 0.028 0.000 1.394 57 W CA 1.010 58.373 57.345 0.029 0.000 0.885 57 W CB -3.022 26.451 29.460 0.022 0.000 2.520 57 W HN 0.668 nan 8.180 nan 0.000 1.455 58 T N -2.806 111.837 114.554 0.148 0.000 2.906 58 T HA 0.693 5.089 4.350 0.077 0.000 0.295 58 T C -2.375 172.376 174.700 0.084 0.000 1.075 58 T CA -2.076 60.088 62.100 0.105 0.000 1.005 58 T CB 3.000 71.910 68.868 0.069 0.000 1.136 58 T HN -0.322 nan 8.240 nan 0.000 0.498 59 P HA 0.235 nan 4.420 nan 0.000 0.267 59 P C -0.474 176.893 177.300 0.112 0.000 1.205 59 P CA -0.480 62.681 63.100 0.101 0.000 0.765 59 P CB -0.013 31.735 31.700 0.079 0.000 0.828 60 F N 2.949 122.898 119.950 -0.000 0.000 2.635 60 F HA -0.077 4.497 4.527 0.078 0.000 0.379 60 F C 1.302 177.091 175.800 -0.018 0.000 1.094 60 F CA 0.154 58.147 58.000 -0.012 0.000 1.300 60 F CB 0.117 39.115 39.000 -0.004 0.000 1.035 60 F HN 0.292 nan 8.300 nan 0.000 0.581 61 N N 8.135 126.679 118.700 -0.260 0.000 2.332 61 N HA -0.052 4.734 4.740 0.077 0.000 0.274 61 N C -1.612 173.915 175.510 0.028 0.000 1.351 61 N CA -1.345 51.621 53.050 -0.141 0.000 0.875 61 N CB 0.646 38.968 38.487 -0.276 0.000 1.140 61 N HN 0.289 nan 8.380 nan 0.000 0.489 62 P HA -0.164 nan 4.420 nan 0.000 0.216 62 P C 1.320 178.647 177.300 0.044 0.000 1.150 62 P CA 0.877 64.014 63.100 0.061 0.000 0.837 62 P CB 0.311 32.034 31.700 0.038 0.000 0.786 63 V N 0.202 120.122 119.914 0.011 0.000 2.427 63 V HA -0.180 3.986 4.120 0.077 0.000 0.248 63 V C 2.584 178.674 176.094 -0.007 0.000 1.051 63 V CA 2.456 64.755 62.300 -0.003 0.000 1.048 63 V CB -1.913 29.897 31.823 -0.021 0.000 0.666 63 V HN 0.186 nan 8.190 nan 0.000 0.456 64 T N 0.065 114.607 114.554 -0.020 0.000 2.746 64 T HA -0.153 4.243 4.350 0.077 0.000 0.267 64 T C 1.977 176.735 174.700 0.098 0.000 1.039 64 T CA 1.605 63.699 62.100 -0.010 0.000 1.142 64 T CB -0.241 68.579 68.868 -0.081 0.000 0.866 64 T HN 0.288 nan 8.240 nan 0.000 0.444 65 V N 1.610 121.620 119.914 0.159 0.000 2.295 65 V HA -0.168 3.998 4.120 0.077 0.000 0.246 65 V C 2.656 178.804 176.094 0.089 0.000 1.049 65 V CA 1.713 64.096 62.300 0.138 0.000 1.024 65 V CB -0.597 31.305 31.823 0.132 0.000 0.648 65 V HN 0.251 nan 8.190 nan 0.000 0.447 66 R N 0.763 121.303 120.500 0.066 0.000 2.091 66 R HA -0.146 4.240 4.340 0.077 0.000 0.238 66 R C 2.437 178.761 176.300 0.040 0.000 1.136 66 R CA 2.208 58.336 56.100 0.046 0.000 0.959 66 R CB -0.846 29.473 30.300 0.031 0.000 0.856 66 R HN 0.508 nan 8.270 nan 0.000 0.437 67 S N -0.014 115.705 115.700 0.031 0.000 2.356 67 S HA -0.065 4.451 4.470 0.077 0.000 0.223 67 S C 1.921 176.540 174.600 0.031 0.000 1.032 67 S CA 1.477 59.686 58.200 0.015 0.000 1.005 67 S CB -0.274 62.923 63.200 -0.005 0.000 0.867 67 S HN 0.293 nan 8.310 nan 0.000 0.449 68 I N 1.109 121.729 120.570 0.083 0.000 2.226 68 I HA -0.190 4.026 4.170 0.077 0.000 0.245 68 I C 2.105 178.342 176.117 0.200 0.000 1.100 68 I CA 1.231 62.617 61.300 0.144 0.000 1.374 68 I CB -0.354 37.763 38.000 0.196 0.000 1.057 68 I HN 0.238 nan 8.210 nan 0.000 0.413 69 I N 0.511 121.168 120.570 0.145 0.000 2.202 69 I HA -0.286 3.930 4.170 0.077 0.000 0.242 69 I C 2.710 178.905 176.117 0.130 0.000 1.091 69 I CA 1.782 63.175 61.300 0.154 0.000 1.368 69 I CB -0.258 37.809 38.000 0.112 0.000 1.058 69 I HN 0.301 nan 8.210 nan 0.000 0.410 70 S N 0.140 115.880 115.700 0.067 0.000 2.507 70 S HA -0.182 4.334 4.470 0.077 0.000 0.235 70 S C 1.940 176.520 174.600 -0.034 0.000 0.988 70 S CA 0.765 58.978 58.200 0.023 0.000 0.944 70 S CB -0.449 62.755 63.200 0.006 0.000 0.762 70 S HN 0.440 nan 8.310 nan 0.000 0.526 71 M N -0.627 118.932 119.600 -0.069 0.000 2.506 71 M HA 0.296 4.822 4.480 0.077 0.000 0.260 71 M C 0.318 176.284 176.300 -0.556 0.000 1.104 71 M CA 1.160 56.267 55.300 -0.322 0.000 1.112 71 M CB 0.071 32.408 32.600 -0.437 0.000 1.401 71 M HN 0.420 nan 8.290 nan 0.000 0.473 72 F N -1.913 118.003 119.950 -0.057 0.000 2.831 72 F HA 0.211 4.784 4.527 0.077 0.000 0.334 72 F C 0.289 176.096 175.800 0.013 0.000 1.071 72 F CA -0.782 57.203 58.000 -0.026 0.000 1.172 72 F CB 0.322 39.310 39.000 -0.020 0.000 1.054 72 F HN -0.126 nan 8.300 nan 0.000 0.572 73 D N 1.530 122.025 120.400 0.158 0.000 2.348 73 D HA 0.067 4.753 4.640 0.077 0.000 0.259 73 D C 1.339 177.677 176.300 0.063 0.000 1.296 73 D CA 0.409 54.476 54.000 0.112 0.000 0.931 73 D CB 0.536 41.389 40.800 0.090 0.000 1.067 73 D HN 0.196 nan 8.370 nan 0.000 0.503 74 R N 2.277 122.817 120.500 0.068 0.000 2.093 74 R HA 0.021 4.407 4.340 0.077 0.000 0.224 74 R C 0.688 177.009 176.300 0.035 0.000 1.101 74 R CA 0.658 56.782 56.100 0.040 0.000 0.979 74 R CB 0.307 30.634 30.300 0.044 0.000 0.877 74 R HN 0.526 nan 8.270 nan 0.000 0.441 75 E N 0.062 120.290 120.200 0.047 0.000 2.790 75 E HA 0.129 4.525 4.350 0.077 0.000 0.256 75 E C -0.192 176.432 176.600 0.039 0.000 1.246 75 E CA -0.512 55.912 56.400 0.040 0.000 1.041 75 E CB 0.495 30.223 29.700 0.048 0.000 1.272 75 E HN 0.023 nan 8.360 nan 0.000 0.603 76 N N 0.415 119.135 118.700 0.034 0.000 2.699 76 N HA 0.050 4.836 4.740 0.077 0.000 0.317 76 N C -0.537 174.994 175.510 0.034 0.000 1.661 76 N CA 0.077 53.146 53.050 0.031 0.000 0.979 76 N CB 0.291 38.791 38.487 0.022 0.000 1.329 76 N HN 0.247 nan 8.380 nan 0.000 0.497 77 K N -0.023 120.404 120.400 0.044 0.000 2.444 77 K HA 0.283 4.649 4.320 0.077 0.000 0.193 77 K C 0.725 177.350 176.600 0.042 0.000 1.024 77 K CA 0.282 56.595 56.287 0.044 0.000 1.077 77 K CB 0.308 32.840 32.500 0.054 0.000 0.833 77 K HN 0.166 nan 8.250 nan 0.000 0.517 78 A N -0.053 122.793 122.820 0.044 0.000 2.667 78 A HA 0.053 4.419 4.320 0.077 0.000 0.298 78 A C 0.512 178.127 177.584 0.052 0.000 1.483 78 A CA 0.639 52.702 52.037 0.043 0.000 0.738 78 A CB -1.959 17.060 19.000 0.032 0.000 1.067 78 A HN 0.713 nan 8.150 nan 0.000 0.451 79 G N -2.441 106.402 108.800 0.072 0.000 2.349 79 G HA2 0.755 4.760 3.960 0.077 0.000 0.294 79 G HA3 0.755 4.760 3.960 0.077 0.000 0.294 79 G C -0.689 174.289 174.900 0.130 0.000 1.380 79 G CA 0.466 45.618 45.100 0.088 0.000 0.811 79 G HN 1.993 nan 8.290 nan 0.000 0.519 80 V N -1.104 118.912 119.914 0.170 0.000 2.656 80 V HA 0.814 4.980 4.120 0.077 0.000 0.307 80 V C -0.172 176.118 176.094 0.326 0.000 1.051 80 V CA -1.011 61.433 62.300 0.241 0.000 0.893 80 V CB 1.248 33.247 31.823 0.294 0.000 0.999 80 V HN 1.219 nan 8.190 nan 0.000 0.426 81 N N 2.102 120.984 118.700 0.302 0.000 2.405 81 N HA 0.342 5.128 4.740 0.077 0.000 0.269 81 N C 0.515 176.187 175.510 0.270 0.000 1.249 81 N CA -0.532 52.723 53.050 0.341 0.000 0.974 81 N CB 0.420 39.032 38.487 0.209 0.000 1.204 81 N HN 0.622 nan 8.380 nan 0.000 0.565 82 F N 0.034 119.801 119.950 -0.305 0.000 2.126 82 F HA -0.179 4.395 4.527 0.077 0.000 0.299 82 F C 2.515 178.284 175.800 -0.052 0.000 1.096 82 F CA 1.886 59.566 58.000 -0.533 0.000 1.255 82 F CB -0.659 37.912 39.000 -0.715 0.000 0.997 82 F HN 0.584 nan 8.300 nan 0.000 0.479 83 S N -0.259 115.392 115.700 -0.081 0.000 2.383 83 S HA -0.244 4.272 4.470 0.077 0.000 0.229 83 S C 1.886 176.433 174.600 -0.088 0.000 1.030 83 S CA 1.952 60.083 58.200 -0.114 0.000 1.002 83 S CB -0.424 62.783 63.200 0.013 0.000 0.829 83 S HN 0.668 nan 8.310 nan 0.000 0.467 84 E N -0.627 119.588 120.200 0.026 0.000 2.190 84 E HA 0.054 4.450 4.350 0.077 0.000 0.191 84 E C 1.640 178.263 176.600 0.038 0.000 0.978 84 E CA 0.611 57.067 56.400 0.093 0.000 0.839 84 E CB -0.259 29.548 29.700 0.179 0.000 0.787 84 E HN 0.640 nan 8.360 nan 0.000 0.473 85 F N 2.386 122.298 119.950 -0.063 0.000 2.216 85 F HA -0.214 4.359 4.527 0.077 0.000 0.300 85 F C 2.286 178.018 175.800 -0.112 0.000 1.085 85 F CA 1.845 59.831 58.000 -0.024 0.000 1.326 85 F CB -0.408 38.722 39.000 0.218 0.000 1.027 85 F HN -0.022 nan 8.300 nan 0.000 0.497 86 T N -2.360 112.023 114.554 -0.285 0.000 2.833 86 T HA -0.086 4.310 4.350 0.077 0.000 0.269 86 T C 2.302 176.868 174.700 -0.224 0.000 1.054 86 T CA 1.107 63.025 62.100 -0.304 0.000 1.135 86 T CB -1.469 67.205 68.868 -0.324 0.000 0.869 86 T HN 0.329 nan 8.240 nan 0.000 0.466 87 G N 0.966 109.608 108.800 -0.264 0.000 2.394 87 G HA2 -0.070 3.936 3.960 0.077 0.000 0.215 87 G HA3 -0.070 3.936 3.960 0.077 0.000 0.215 87 G C 1.639 175.991 174.900 -0.914 0.000 1.165 87 G CA 0.698 45.591 45.100 -0.345 0.000 0.784 87 G HN 0.464 nan 8.290 nan 0.000 0.535 88 V N -0.473 118.782 119.914 -1.098 0.000 2.287 88 V HA -0.174 3.992 4.120 0.077 0.000 0.248 88 V C 2.262 178.091 176.094 -0.443 0.000 1.053 88 V CA 1.909 63.676 62.300 -0.888 0.000 1.027 88 V CB -0.557 30.954 31.823 -0.521 0.000 0.646 88 V HN 0.611 nan 8.190 nan 0.000 0.447 89 W N 1.176 122.053 121.300 -0.705 0.000 2.358 89 W HA -0.216 4.491 4.660 0.078 0.000 0.303 89 W C 2.600 178.995 176.519 -0.206 0.000 1.208 89 W CA 2.194 59.248 57.345 -0.486 0.000 1.274 89 W CB -0.072 29.035 29.460 -0.588 0.000 1.138 89 W HN 0.109 nan 8.180 nan 0.000 0.515 90 K N -0.581 119.868 120.400 0.081 0.000 2.009 90 K HA -0.308 4.058 4.320 0.077 0.000 0.210 90 K C 2.073 178.683 176.600 0.017 0.000 1.049 90 K CA 2.152 58.486 56.287 0.078 0.000 0.929 90 K CB -1.433 31.133 32.500 0.111 0.000 0.714 90 K HN 0.283 nan 8.250 nan 0.000 0.440 91 Y N 0.755 121.008 120.300 -0.078 0.000 2.097 91 Y HA -0.158 4.438 4.550 0.076 0.000 0.282 91 Y C 1.837 177.831 175.900 0.157 0.000 1.152 91 Y CA 2.135 60.284 58.100 0.082 0.000 1.136 91 Y CB -0.195 38.380 38.460 0.192 0.000 0.975 91 Y HN 0.072 nan 8.280 nan 0.000 0.498 92 I N -1.014 119.617 120.570 0.101 0.000 2.286 92 I HA -0.320 3.896 4.170 0.077 0.000 0.248 92 I C 2.110 178.220 176.117 -0.010 0.000 1.115 92 I CA 1.792 63.147 61.300 0.092 0.000 1.392 92 I CB -0.608 37.377 38.000 -0.025 0.000 1.065 92 I HN 0.208 nan 8.210 nan 0.000 0.418 93 T N -0.210 114.156 114.554 -0.314 0.000 2.821 93 T HA -0.147 4.249 4.350 0.077 0.000 0.267 93 T C 1.486 176.083 174.700 -0.170 0.000 1.046 93 T CA 1.259 63.127 62.100 -0.386 0.000 1.139 93 T CB -0.286 68.134 68.868 -0.746 0.000 0.871 93 T HN 0.281 nan 8.240 nan 0.000 0.454 94 D N 0.363 120.667 120.400 -0.160 0.000 2.123 94 D HA -0.081 4.605 4.640 0.077 0.000 0.196 94 D C 1.660 177.855 176.300 -0.175 0.000 0.992 94 D CA 0.935 54.814 54.000 -0.201 0.000 0.833 94 D CB -0.305 40.310 40.800 -0.308 0.000 0.954 94 D HN 0.564 nan 8.370 nan 0.000 0.455 95 W N 1.329 122.611 121.300 -0.030 0.000 2.402 95 W HA -0.051 4.654 4.660 0.074 0.000 0.286 95 W C 2.624 179.395 176.519 0.421 0.000 1.221 95 W CA 0.342 57.788 57.345 0.169 0.000 1.257 95 W CB -0.156 29.345 29.460 0.068 0.000 1.120 95 W HN 0.044 nan 8.180 nan 0.000 0.551 96 Q N 0.041 120.094 119.800 0.422 0.000 2.084 96 Q HA -0.189 4.197 4.340 0.077 0.000 0.202 96 Q C 1.908 177.965 176.000 0.095 0.000 0.978 96 Q CA 1.284 57.136 55.803 0.081 0.000 0.844 96 Q CB -0.349 28.279 28.738 -0.183 0.000 0.898 96 Q HN 0.306 nan 8.270 nan 0.000 0.426 97 N N 0.016 118.744 118.700 0.046 0.000 2.058 97 N HA -0.133 4.653 4.740 0.077 0.000 0.191 97 N C 1.914 177.428 175.510 0.007 0.000 1.037 97 N CA 1.163 54.209 53.050 -0.006 0.000 0.848 97 N CB -0.572 37.883 38.487 -0.054 0.000 1.021 97 N HN 0.035 nan 8.380 nan 0.000 0.422 98 V N 1.196 121.147 119.914 0.062 0.000 2.287 98 V HA -0.218 3.948 4.120 0.077 0.000 0.248 98 V C 2.047 178.254 176.094 0.187 0.000 1.053 98 V CA 1.381 63.731 62.300 0.084 0.000 1.027 98 V CB -0.703 31.230 31.823 0.184 0.000 0.646 98 V HN 0.151 nan 8.190 nan 0.000 0.447 99 F N 0.943 121.023 119.950 0.217 0.000 2.095 99 F HA -0.200 4.373 4.527 0.077 0.000 0.298 99 F C 2.648 178.420 175.800 -0.046 0.000 1.104 99 F CA 1.875 59.914 58.000 0.065 0.000 1.232 99 F CB -0.176 38.971 39.000 0.246 0.000 0.987 99 F HN -0.043 nan 8.300 nan 0.000 0.475 100 R N -0.775 119.808 120.500 0.138 0.000 2.090 100 R HA -0.096 4.290 4.340 0.077 0.000 0.228 100 R C 2.071 178.306 176.300 -0.108 0.000 1.110 100 R CA 1.699 57.806 56.100 0.012 0.000 0.973 100 R CB -0.879 29.433 30.300 0.020 0.000 0.869 100 R HN 0.264 nan 8.270 nan 0.000 0.440 101 T N 0.270 114.715 114.554 -0.181 0.000 2.699 101 T HA -0.184 4.212 4.350 0.077 0.000 0.268 101 T C 1.343 175.840 174.700 -0.337 0.000 1.036 101 T CA 1.482 63.392 62.100 -0.316 0.000 1.147 101 T CB -0.266 68.297 68.868 -0.509 0.000 0.862 101 T HN 0.385 nan 8.240 nan 0.000 0.446 102 Y N 0.233 120.451 120.300 -0.136 0.000 2.466 102 Y HA 0.221 4.819 4.550 0.080 0.000 0.272 102 Y C 0.842 176.566 175.900 -0.293 0.000 1.169 102 Y CA -0.642 57.343 58.100 -0.191 0.000 1.285 102 Y CB 0.375 38.718 38.460 -0.195 0.000 1.078 102 Y HN 0.038 nan 8.280 nan 0.000 0.523 103 D N 0.621 120.891 120.400 -0.218 0.000 2.494 103 D HA 0.156 4.842 4.640 0.077 0.000 0.217 103 D C 0.833 177.070 176.300 -0.106 0.000 1.153 103 D CA 0.045 53.906 54.000 -0.232 0.000 0.954 103 D CB 0.367 41.006 40.800 -0.268 0.000 1.034 103 D HN 0.136 nan 8.370 nan 0.000 0.518 104 R N 0.916 121.372 120.500 -0.074 0.000 2.140 104 R HA 0.012 4.398 4.340 0.077 0.000 0.213 104 R C 1.445 177.725 176.300 -0.033 0.000 1.059 104 R CA 0.820 56.895 56.100 -0.042 0.000 1.000 104 R CB 0.296 30.583 30.300 -0.023 0.000 0.910 104 R HN 0.389 nan 8.270 nan 0.000 0.455 105 D N -0.116 120.263 120.400 -0.035 0.000 2.355 105 D HA -0.111 4.575 4.640 0.077 0.000 0.218 105 D C -0.248 176.043 176.300 -0.016 0.000 1.004 105 D CA 0.248 54.234 54.000 -0.022 0.000 0.880 105 D CB -0.143 40.646 40.800 -0.019 0.000 0.911 105 D HN 0.005 nan 8.370 nan 0.000 0.528 106 N N 0.296 118.982 118.700 -0.023 0.000 2.735 106 N HA -0.164 4.622 4.740 0.077 0.000 0.248 106 N C 0.501 176.018 175.510 0.011 0.000 1.083 106 N CA 0.938 53.984 53.050 -0.007 0.000 0.703 106 N CB -1.728 36.757 38.487 -0.005 0.000 1.005 106 N HN 0.407 nan 8.380 nan 0.000 0.550 107 S N -1.514 114.192 115.700 0.011 0.000 2.527 107 S HA 0.229 4.745 4.470 0.077 0.000 0.222 107 S C 1.716 176.345 174.600 0.048 0.000 0.985 107 S CA 0.683 58.897 58.200 0.023 0.000 0.921 107 S CB 0.395 63.601 63.200 0.011 0.000 0.772 107 S HN 0.846 nan 8.310 nan 0.000 0.529 108 G N 1.318 110.169 108.800 0.086 0.000 2.166 108 G HA2 -0.246 3.760 3.960 0.077 0.000 0.260 108 G HA3 -0.246 3.760 3.960 0.077 0.000 0.260 108 G C -0.024 175.043 174.900 0.280 0.000 0.986 108 G CA 0.754 45.960 45.100 0.177 0.000 0.683 108 G HN 0.474 nan 8.290 nan 0.000 0.527 109 M N 0.423 120.134 119.600 0.185 0.000 2.224 109 M HA 0.366 4.892 4.480 0.077 0.000 0.281 109 M C -0.223 176.079 176.300 0.002 0.000 1.025 109 M CA -0.791 54.614 55.300 0.175 0.000 0.954 109 M CB 1.697 34.355 32.600 0.098 0.000 1.639 109 M HN -0.093 nan 8.290 nan 0.000 0.461 110 I N 3.791 124.301 120.570 -0.101 0.000 2.581 110 I HA -0.006 4.210 4.170 0.077 0.000 0.285 110 I C 0.410 176.486 176.117 -0.068 0.000 1.129 110 I CA 0.286 61.447 61.300 -0.232 0.000 1.397 110 I CB -0.258 37.501 38.000 -0.402 0.000 1.399 110 I HN 0.633 nan 8.210 nan 0.000 0.537 111 D N 5.502 125.862 120.400 -0.066 0.000 2.388 111 D HA 0.171 4.857 4.640 0.077 0.000 0.254 111 D C 0.962 177.246 176.300 -0.026 0.000 1.111 111 D CA -0.780 53.202 54.000 -0.029 0.000 0.993 111 D CB 1.126 41.908 40.800 -0.029 0.000 1.118 111 D HN 0.418 nan 8.370 nan 0.000 0.502 112 K N 0.137 120.527 120.400 -0.017 0.000 2.077 112 K HA -0.369 3.997 4.320 0.077 0.000 0.213 112 K C 1.623 178.181 176.600 -0.071 0.000 1.051 112 K CA 1.924 58.196 56.287 -0.025 0.000 0.929 112 K CB -0.257 32.226 32.500 -0.029 0.000 0.715 112 K HN 0.457 nan 8.250 nan 0.000 0.451 113 N N 0.719 119.377 118.700 -0.070 0.000 2.104 113 N HA -0.172 4.614 4.740 0.077 0.000 0.190 113 N C 1.289 176.751 175.510 -0.080 0.000 1.024 113 N CA 1.861 54.862 53.050 -0.083 0.000 0.853 113 N CB 0.025 38.478 38.487 -0.057 0.000 1.008 113 N HN 0.357 nan 8.380 nan 0.000 0.424 114 E N -0.725 119.434 120.200 -0.069 0.000 2.158 114 E HA -0.083 4.313 4.350 0.077 0.000 0.191 114 E C 1.767 178.311 176.600 -0.093 0.000 0.982 114 E CA 0.327 56.681 56.400 -0.076 0.000 0.823 114 E CB -0.071 29.570 29.700 -0.097 0.000 0.766 114 E HN 0.241 nan 8.360 nan 0.000 0.468 115 L N 1.761 122.957 121.223 -0.045 0.000 2.083 115 L HA -0.195 4.191 4.340 0.077 0.000 0.209 115 L C 2.182 179.083 176.870 0.051 0.000 1.083 115 L CA 1.786 56.650 54.840 0.039 0.000 0.752 115 L CB -0.181 41.958 42.059 0.132 0.000 0.899 115 L HN -0.098 nan 8.230 nan 0.000 0.433 116 K N -1.340 119.037 120.400 -0.037 0.000 2.057 116 K HA -0.183 4.183 4.320 0.077 0.000 0.206 116 K C 2.074 178.644 176.600 -0.050 0.000 1.050 116 K CA 1.369 57.599 56.287 -0.095 0.000 0.935 116 K CB -0.073 32.213 32.500 -0.356 0.000 0.715 116 K HN 0.374 nan 8.250 nan 0.000 0.439 117 Q N 0.145 119.890 119.800 -0.093 0.000 2.084 117 Q HA -0.149 4.237 4.340 0.077 0.000 0.202 117 Q C 2.194 178.028 176.000 -0.276 0.000 0.978 117 Q CA 1.604 57.351 55.803 -0.094 0.000 0.844 117 Q CB -0.376 28.344 28.738 -0.030 0.000 0.898 117 Q HN 0.452 nan 8.270 nan 0.000 0.426 118 A N 1.178 123.676 122.820 -0.537 0.000 1.858 118 A HA -0.137 4.229 4.320 0.077 0.000 0.216 118 A C 2.278 179.644 177.584 -0.365 0.000 1.190 118 A CA 1.216 52.624 52.037 -1.049 0.000 0.617 118 A CB -0.759 17.860 19.000 -0.636 0.000 0.827 118 A HN 0.292 nan 8.150 nan 0.000 0.443 119 L N -0.907 120.259 121.223 -0.095 0.000 2.072 119 L HA -0.112 4.274 4.340 0.077 0.000 0.205 119 L C 2.862 179.856 176.870 0.207 0.000 1.079 119 L CA 1.407 56.295 54.840 0.079 0.000 0.752 119 L CB -0.545 41.533 42.059 0.031 0.000 0.906 119 L HN 0.484 nan 8.230 nan 0.000 0.436 120 S N 0.208 115.980 115.700 0.120 0.000 2.399 120 S HA -0.137 4.379 4.470 0.077 0.000 0.231 120 S C 2.013 176.670 174.600 0.094 0.000 1.022 120 S CA 1.305 59.572 58.200 0.111 0.000 0.983 120 S CB -0.411 62.830 63.200 0.067 0.000 0.803 120 S HN 0.530 nan 8.310 nan 0.000 0.480 121 G N 0.818 109.661 108.800 0.072 0.000 2.459 121 G HA2 -0.088 3.918 3.960 0.077 0.000 0.217 121 G HA3 -0.088 3.918 3.960 0.077 0.000 0.217 121 G C 1.396 176.376 174.900 0.133 0.000 1.183 121 G CA 0.806 45.982 45.100 0.127 0.000 0.776 121 G HN 0.709 nan 8.290 nan 0.000 0.552 122 A N -0.221 122.696 122.820 0.161 0.000 2.276 122 A HA 0.475 4.841 4.320 0.077 0.000 0.212 122 A C 1.830 179.425 177.584 0.018 0.000 1.230 122 A CA 1.205 53.327 52.037 0.141 0.000 0.844 122 A CB -0.693 18.454 19.000 0.244 0.000 0.860 122 A HN 1.752 nan 8.150 nan 0.000 0.486 123 G N -2.121 106.697 108.800 0.029 0.000 2.132 123 G HA2 -0.274 3.732 3.960 0.077 0.000 0.234 123 G HA3 -0.274 3.732 3.960 0.077 0.000 0.234 123 G C -0.149 174.674 174.900 -0.128 0.000 0.989 123 G CA 0.066 45.131 45.100 -0.058 0.000 0.676 123 G HN 0.435 nan 8.290 nan 0.000 0.522 124 Y N 0.676 120.986 120.300 0.017 0.000 2.335 124 Y HA 0.553 5.144 4.550 0.069 0.000 0.331 124 Y C 1.188 177.099 175.900 0.017 0.000 1.094 124 Y CA -0.445 57.659 58.100 0.006 0.000 1.253 124 Y CB 0.795 39.262 38.460 0.013 0.000 1.203 124 Y HN -0.002 nan 8.280 nan 0.000 0.508 125 R N 5.613 126.187 120.500 0.123 0.000 2.423 125 R HA 0.397 4.783 4.340 0.077 0.000 0.293 125 R C -1.472 174.866 176.300 0.064 0.000 1.196 125 R CA -0.318 55.831 56.100 0.081 0.000 1.262 125 R CB 0.056 30.373 30.300 0.028 0.000 1.116 125 R HN 0.695 nan 8.270 nan 0.000 0.566 126 L N 0.936 122.239 121.223 0.133 0.000 2.362 126 L HA 0.404 4.790 4.340 0.077 0.000 0.271 126 L C 0.701 177.708 176.870 0.228 0.000 1.002 126 L CA -0.938 53.966 54.840 0.107 0.000 0.818 126 L CB 2.169 44.271 42.059 0.073 0.000 1.298 126 L HN 0.441 nan 8.230 nan 0.000 0.420 127 S N -0.416 115.376 115.700 0.152 0.000 2.568 127 S HA 0.026 4.542 4.470 0.077 0.000 0.282 127 S C 0.527 175.317 174.600 0.317 0.000 1.338 127 S CA -0.545 57.760 58.200 0.175 0.000 1.045 127 S CB 0.814 64.076 63.200 0.103 0.000 0.873 127 S HN 0.621 nan 8.310 nan 0.000 0.516 128 D N 1.555 122.070 120.400 0.191 0.000 2.149 128 D HA -0.167 4.519 4.640 0.077 0.000 0.198 128 D C 1.816 178.224 176.300 0.180 0.000 0.990 128 D CA 1.678 55.758 54.000 0.134 0.000 0.839 128 D CB -0.411 40.399 40.800 0.017 0.000 0.948 128 D HN 0.839 nan 8.370 nan 0.000 0.460 129 Q N -0.986 118.902 119.800 0.147 0.000 2.167 129 Q HA -0.122 4.264 4.340 0.077 0.000 0.202 129 Q C 1.801 177.878 176.000 0.129 0.000 0.970 129 Q CA 0.651 56.518 55.803 0.108 0.000 0.855 129 Q CB -0.155 28.632 28.738 0.082 0.000 0.911 129 Q HN 0.269 nan 8.270 nan 0.000 0.438 130 F N -0.171 119.799 119.950 0.033 0.000 2.407 130 F HA -0.089 4.504 4.527 0.110 0.000 0.299 130 F C 1.353 177.093 175.800 -0.099 0.000 1.097 130 F CA 1.300 59.267 58.000 -0.056 0.000 1.422 130 F CB 0.009 38.943 39.000 -0.111 0.000 1.067 130 F HN 0.193 nan 8.300 nan 0.000 0.539 131 H N -0.286 118.695 119.070 -0.149 0.000 2.456 131 H HA -0.116 4.485 4.556 0.074 0.000 0.296 131 H C 1.778 176.963 175.328 -0.239 0.000 1.079 131 H CA 1.625 57.545 56.048 -0.212 0.000 1.322 131 H CB -0.449 29.270 29.762 -0.072 0.000 1.388 131 H HN 0.204 nan 8.280 nan 0.000 0.538 132 D N 0.175 120.531 120.400 -0.073 0.000 2.123 132 D HA -0.130 4.556 4.640 0.077 0.000 0.196 132 D C 2.087 178.260 176.300 -0.211 0.000 0.992 132 D CA 0.999 54.936 54.000 -0.105 0.000 0.833 132 D CB -0.235 40.528 40.800 -0.062 0.000 0.954 132 D HN 0.383 nan 8.370 nan 0.000 0.455 133 I N 0.216 120.583 120.570 -0.339 0.000 2.202 133 I HA -0.210 4.006 4.170 0.077 0.000 0.242 133 I C 2.383 178.157 176.117 -0.572 0.000 1.091 133 I CA 0.574 61.617 61.300 -0.428 0.000 1.368 133 I CB -0.150 37.570 38.000 -0.467 0.000 1.058 133 I HN -0.027 nan 8.210 nan 0.000 0.410 134 L N 0.382 121.163 121.223 -0.736 0.000 2.012 134 L HA -0.251 4.135 4.340 0.077 0.000 0.210 134 L C 2.548 179.123 176.870 -0.492 0.000 1.073 134 L CA 1.672 56.095 54.840 -0.695 0.000 0.748 134 L CB -0.489 41.279 42.059 -0.486 0.000 0.891 134 L HN 0.209 nan 8.230 nan 0.000 0.431 135 I N -0.700 119.724 120.570 -0.243 0.000 2.179 135 I HA -0.311 3.905 4.170 0.077 0.000 0.242 135 I C 2.825 178.857 176.117 -0.141 0.000 1.088 135 I CA 1.233 62.473 61.300 -0.100 0.000 1.357 135 I CB -0.346 37.629 38.000 -0.042 0.000 1.051 135 I HN 0.226 nan 8.210 nan 0.000 0.409 136 R N 1.048 121.435 120.500 -0.189 0.000 2.152 136 R HA -0.225 4.161 4.340 0.077 0.000 0.232 136 R C 2.127 178.297 176.300 -0.218 0.000 1.117 136 R CA 1.492 57.493 56.100 -0.165 0.000 0.981 136 R CB 0.011 30.220 30.300 -0.152 0.000 0.870 136 R HN 0.077 nan 8.270 nan 0.000 0.451 137 K N -0.719 119.442 120.400 -0.399 0.000 2.243 137 K HA 0.017 4.383 4.320 0.077 0.000 0.201 137 K C 1.159 177.511 176.600 -0.413 0.000 1.051 137 K CA 1.268 57.242 56.287 -0.521 0.000 0.970 137 K CB 0.158 32.137 32.500 -0.868 0.000 0.755 137 K HN 0.197 nan 8.250 nan 0.000 0.465 138 F N -0.863 119.029 119.950 -0.096 0.000 2.653 138 F HA 0.183 4.756 4.527 0.077 0.000 0.288 138 F C 0.423 176.181 175.800 -0.070 0.000 1.121 138 F CA -0.813 57.133 58.000 -0.090 0.000 1.384 138 F CB 0.365 39.304 39.000 -0.101 0.000 1.115 138 F HN -0.152 nan 8.300 nan 0.000 0.599 139 D N 1.389 121.845 120.400 0.093 0.000 2.359 139 D HA 0.089 4.775 4.640 0.077 0.000 0.250 139 D C 1.123 177.434 176.300 0.018 0.000 1.264 139 D CA 0.214 54.245 54.000 0.053 0.000 0.911 139 D CB 0.607 41.428 40.800 0.035 0.000 1.056 139 D HN 0.137 nan 8.370 nan 0.000 0.499 140 R N 2.051 122.557 120.500 0.011 0.000 2.153 140 R HA -0.004 4.382 4.340 0.077 0.000 0.218 140 R C 0.590 176.891 176.300 0.002 0.000 1.072 140 R CA 0.357 56.455 56.100 -0.002 0.000 0.990 140 R CB 0.156 30.445 30.300 -0.017 0.000 0.889 140 R HN 0.516 nan 8.270 nan 0.000 0.452 141 Q N -0.339 119.466 119.800 0.008 0.000 2.394 141 Q HA 0.088 4.474 4.340 0.077 0.000 0.248 141 Q C 1.144 177.153 176.000 0.014 0.000 0.992 141 Q CA 0.253 56.066 55.803 0.017 0.000 0.888 141 Q CB 0.946 29.700 28.738 0.026 0.000 1.257 141 Q HN 0.231 nan 8.270 nan 0.000 0.462 142 G N 1.262 110.070 108.800 0.014 0.000 2.572 142 G HA2 -0.175 3.831 3.960 0.077 0.000 0.216 142 G HA3 -0.175 3.831 3.960 0.077 0.000 0.216 142 G C 1.213 176.118 174.900 0.008 0.000 1.133 142 G CA -0.039 45.065 45.100 0.007 0.000 0.791 142 G HN 0.488 nan 8.290 nan 0.000 0.538 143 R N -0.020 120.490 120.500 0.017 0.000 2.397 143 R HA 0.101 4.487 4.340 0.077 0.000 0.213 143 R C 1.828 178.136 176.300 0.013 0.000 1.102 143 R CA 0.615 56.727 56.100 0.019 0.000 1.040 143 R CB -0.229 30.088 30.300 0.029 0.000 0.844 143 R HN 0.338 nan 8.270 nan 0.000 0.478 144 G N 0.505 109.310 108.800 0.009 0.000 2.249 144 G HA2 -0.322 3.684 3.960 0.077 0.000 0.273 144 G HA3 -0.322 3.684 3.960 0.077 0.000 0.273 144 G C -0.319 174.590 174.900 0.014 0.000 1.036 144 G CA 0.262 45.364 45.100 0.003 0.000 0.824 144 G HN 0.401 nan 8.290 nan 0.000 0.504 145 Q N -1.316 118.501 119.800 0.028 0.000 2.345 145 Q HA 0.610 4.996 4.340 0.077 0.000 0.275 145 Q C -0.277 175.765 176.000 0.070 0.000 1.063 145 Q CA -0.920 54.908 55.803 0.041 0.000 0.819 145 Q CB 2.055 30.815 28.738 0.036 0.000 1.356 145 Q HN 0.353 nan 8.270 nan 0.000 0.418 146 I N 1.837 122.468 120.570 0.103 0.000 2.321 146 I HA 0.482 4.698 4.170 0.077 0.000 0.291 146 I C 0.296 176.550 176.117 0.228 0.000 0.998 146 I CA -0.572 60.825 61.300 0.161 0.000 1.227 146 I CB 1.380 39.521 38.000 0.235 0.000 1.368 146 I HN 0.590 nan 8.210 nan 0.000 0.466 147 A N 5.173 128.086 122.820 0.156 0.000 2.327 147 A HA 0.176 4.542 4.320 0.077 0.000 0.255 147 A C 0.777 178.428 177.584 0.111 0.000 1.099 147 A CA -0.111 52.001 52.037 0.124 0.000 0.801 147 A CB 0.100 19.091 19.000 -0.016 0.000 1.062 147 A HN 0.770 nan 8.150 nan 0.000 0.496 148 F N 0.977 120.712 119.950 -0.359 0.000 2.126 148 F HA -0.228 4.346 4.527 0.077 0.000 0.299 148 F C 2.084 177.693 175.800 -0.319 0.000 1.096 148 F CA 2.712 60.340 58.000 -0.619 0.000 1.255 148 F CB -0.132 38.355 39.000 -0.855 0.000 0.997 148 F HN 0.711 nan 8.300 nan 0.000 0.479 149 D N -0.855 119.176 120.400 -0.614 0.000 2.144 149 D HA -0.183 4.503 4.640 0.077 0.000 0.200 149 D C 1.491 177.413 176.300 -0.629 0.000 0.978 149 D CA 1.483 54.858 54.000 -1.042 0.000 0.833 149 D CB -1.016 38.714 40.800 -1.783 0.000 0.961 149 D HN 0.275 nan 8.370 nan 0.000 0.470 150 D N -0.470 119.704 120.400 -0.377 0.000 2.194 150 D HA -0.046 4.640 4.640 0.077 0.000 0.204 150 D C 1.624 177.775 176.300 -0.248 0.000 0.964 150 D CA 0.259 54.115 54.000 -0.240 0.000 0.846 150 D CB -0.578 40.172 40.800 -0.082 0.000 0.962 150 D HN 0.205 nan 8.370 nan 0.000 0.490 151 F N 1.416 121.186 119.950 -0.300 0.000 2.134 151 F HA -0.090 4.483 4.527 0.076 0.000 0.299 151 F C 2.019 177.500 175.800 -0.532 0.000 1.097 151 F CA 1.037 58.889 58.000 -0.246 0.000 1.264 151 F CB -0.199 38.869 39.000 0.113 0.000 1.001 151 F HN -0.145 nan 8.300 nan 0.000 0.479 152 I N -0.052 120.036 120.570 -0.803 0.000 2.142 152 I HA -0.316 3.900 4.170 0.077 0.000 0.240 152 I C 2.464 178.024 176.117 -0.928 0.000 1.078 152 I CA 1.631 62.150 61.300 -1.301 0.000 1.343 152 I CB -0.623 36.626 38.000 -1.252 0.000 1.046 152 I HN 0.191 nan 8.210 nan 0.000 0.405 153 Q N 1.342 120.749 119.800 -0.655 0.000 2.096 153 Q HA -0.150 4.236 4.340 0.077 0.000 0.204 153 Q C 2.100 177.692 176.000 -0.679 0.000 0.982 153 Q CA 2.236 57.736 55.803 -0.505 0.000 0.850 153 Q CB -0.854 27.669 28.738 -0.358 0.000 0.901 153 Q HN 0.489 nan 8.270 nan 0.000 0.422 154 G N -0.494 107.696 108.800 -1.017 0.000 2.446 154 G HA2 -0.296 3.710 3.960 0.077 0.000 0.217 154 G HA3 -0.296 3.710 3.960 0.077 0.000 0.217 154 G C 1.591 175.878 174.900 -1.021 0.000 1.168 154 G CA 1.160 45.191 45.100 -1.783 0.000 0.771 154 G HN 0.519 nan 8.290 nan 0.000 0.551 155 C N 0.225 119.048 119.300 -0.795 0.000 2.440 155 C HA 0.153 4.659 4.460 0.077 0.000 0.278 155 C C 2.818 177.680 174.990 -0.213 0.000 1.295 155 C CA 0.164 58.911 59.018 -0.450 0.000 1.738 155 C CB -1.009 26.511 27.740 -0.367 0.000 1.987 155 C HN 0.457 nan 8.230 nan 0.000 0.492 156 I N 0.744 121.162 120.570 -0.254 0.000 2.179 156 I HA -0.181 4.035 4.170 0.077 0.000 0.242 156 I C 2.476 178.545 176.117 -0.080 0.000 1.088 156 I CA 1.465 62.713 61.300 -0.086 0.000 1.357 156 I CB -0.454 37.490 38.000 -0.093 0.000 1.051 156 I HN 0.141 nan 8.210 nan 0.000 0.409 157 V N 0.746 120.564 119.914 -0.159 0.000 2.343 157 V HA -0.281 3.885 4.120 0.077 0.000 0.247 157 V C 2.341 178.427 176.094 -0.013 0.000 1.051 157 V CA 1.629 63.889 62.300 -0.068 0.000 1.036 157 V CB -0.410 31.387 31.823 -0.043 0.000 0.654 157 V HN 0.389 nan 8.190 nan 0.000 0.451 158 L N -0.442 120.745 121.223 -0.060 0.000 2.046 158 L HA -0.231 4.155 4.340 0.077 0.000 0.208 158 L C 2.685 179.585 176.870 0.050 0.000 1.077 158 L CA 1.772 56.605 54.840 -0.012 0.000 0.747 158 L CB -0.255 41.731 42.059 -0.121 0.000 0.896 158 L HN 0.379 nan 8.230 nan 0.000 0.432 159 Q N 0.066 119.901 119.800 0.057 0.000 2.096 159 Q HA -0.282 4.104 4.340 0.077 0.000 0.204 159 Q C 2.161 178.221 176.000 0.101 0.000 0.982 159 Q CA 1.837 57.709 55.803 0.115 0.000 0.850 159 Q CB -0.133 28.676 28.738 0.119 0.000 0.901 159 Q HN 0.174 nan 8.270 nan 0.000 0.422 160 R N -0.543 120.000 120.500 0.071 0.000 2.092 160 R HA 0.016 4.402 4.340 0.077 0.000 0.231 160 R C 1.999 178.350 176.300 0.086 0.000 1.119 160 R CA 1.283 57.424 56.100 0.069 0.000 0.970 160 R CB -0.376 29.951 30.300 0.046 0.000 0.864 160 R HN 0.396 nan 8.270 nan 0.000 0.440 161 L N -0.780 120.495 121.223 0.085 0.000 2.156 161 L HA -0.079 4.307 4.340 0.077 0.000 0.208 161 L C 1.980 178.932 176.870 0.137 0.000 1.095 161 L CA 1.442 56.339 54.840 0.096 0.000 0.770 161 L CB -0.486 41.616 42.059 0.072 0.000 0.914 161 L HN 0.248 nan 8.230 nan 0.000 0.439 162 T N -0.927 113.712 114.554 0.142 0.000 2.770 162 T HA -0.146 4.250 4.350 0.077 0.000 0.263 162 T C 1.427 176.244 174.700 0.195 0.000 1.039 162 T CA 1.314 63.518 62.100 0.172 0.000 1.142 162 T CB -0.172 68.811 68.868 0.191 0.000 0.868 162 T HN 0.276 nan 8.240 nan 0.000 0.435 163 D N 1.104 121.594 120.400 0.149 0.000 2.116 163 D HA -0.053 4.633 4.640 0.077 0.000 0.193 163 D C 2.052 178.442 176.300 0.150 0.000 0.998 163 D CA 0.882 54.958 54.000 0.126 0.000 0.836 163 D CB -0.425 40.431 40.800 0.093 0.000 0.951 163 D HN 0.348 nan 8.370 nan 0.000 0.449 164 I N -0.041 120.630 120.570 0.168 0.000 2.226 164 I HA -0.263 3.953 4.170 0.077 0.000 0.245 164 I C 2.241 178.533 176.117 0.293 0.000 1.100 164 I CA 0.700 62.124 61.300 0.206 0.000 1.374 164 I CB -0.200 37.895 38.000 0.159 0.000 1.057 164 I HN -0.086 nan 8.210 nan 0.000 0.413 165 F N 1.796 121.818 119.950 0.120 0.000 2.126 165 F HA -0.213 4.356 4.527 0.070 0.000 0.299 165 F C 2.645 178.534 175.800 0.150 0.000 1.096 165 F CA 1.614 59.684 58.000 0.116 0.000 1.255 165 F CB -0.227 38.802 39.000 0.048 0.000 0.997 165 F HN -0.145 nan 8.300 nan 0.000 0.479 166 R N -0.115 120.533 120.500 0.246 0.000 2.152 166 R HA -0.130 4.256 4.340 0.077 0.000 0.232 166 R C 2.224 178.538 176.300 0.023 0.000 1.117 166 R CA 1.315 57.488 56.100 0.122 0.000 0.981 166 R CB -0.266 30.108 30.300 0.124 0.000 0.870 166 R HN 0.329 nan 8.270 nan 0.000 0.451 167 R N -0.856 119.664 120.500 0.033 0.000 2.115 167 R HA -0.132 4.254 4.340 0.077 0.000 0.230 167 R C 1.172 177.313 176.300 -0.265 0.000 1.111 167 R CA 1.363 57.394 56.100 -0.116 0.000 0.976 167 R CB -0.061 30.147 30.300 -0.153 0.000 0.870 167 R HN 0.342 nan 8.270 nan 0.000 0.445 168 Y N -0.778 119.425 120.300 -0.162 0.000 2.478 168 Y HA 0.084 4.680 4.550 0.078 0.000 0.261 168 Y C 0.500 176.245 175.900 -0.257 0.000 1.127 168 Y CA -0.306 57.675 58.100 -0.199 0.000 1.288 168 Y CB 0.460 38.787 38.460 -0.221 0.000 1.084 168 Y HN -0.111 nan 8.280 nan 0.000 0.530 169 D N 0.424 120.714 120.400 -0.184 0.000 2.639 169 D HA 0.034 4.720 4.640 0.077 0.000 0.233 169 D C 1.152 177.424 176.300 -0.046 0.000 1.161 169 D CA 0.114 54.020 54.000 -0.158 0.000 1.003 169 D CB 0.215 40.897 40.800 -0.196 0.000 1.034 169 D HN 0.279 nan 8.370 nan 0.000 0.514 170 T N -1.299 113.232 114.554 -0.039 0.000 2.962 170 T HA -0.194 4.202 4.350 0.077 0.000 0.270 170 T C 1.049 175.747 174.700 -0.004 0.000 1.088 170 T CA 1.024 63.107 62.100 -0.028 0.000 1.127 170 T CB -0.031 68.815 68.868 -0.036 0.000 0.883 170 T HN 0.313 nan 8.240 nan 0.000 0.493 171 D N 0.112 120.522 120.400 0.015 0.000 2.398 171 D HA 0.082 4.768 4.640 0.077 0.000 0.210 171 D C 0.412 176.742 176.300 0.048 0.000 1.094 171 D CA -0.316 53.701 54.000 0.028 0.000 0.839 171 D CB -0.581 40.236 40.800 0.028 0.000 0.963 171 D HN 0.450 nan 8.370 nan 0.000 0.506 172 Q N 0.326 120.162 119.800 0.061 0.000 2.460 172 Q HA -0.171 4.215 4.340 0.077 0.000 0.311 172 Q C -0.802 175.265 176.000 0.112 0.000 1.396 172 Q CA 0.979 56.831 55.803 0.083 0.000 0.838 172 Q CB -1.436 27.336 28.738 0.055 0.000 1.140 172 Q HN 0.604 nan 8.270 nan 0.000 0.415 173 D N -2.109 118.390 120.400 0.166 0.000 2.479 173 D HA 0.280 4.966 4.640 0.077 0.000 0.218 173 D C 1.037 177.536 176.300 0.332 0.000 1.177 173 D CA 0.322 54.457 54.000 0.224 0.000 0.830 173 D CB 0.268 41.197 40.800 0.215 0.000 1.014 173 D HN 0.407 nan 8.370 nan 0.000 0.503 174 G N -0.152 108.817 108.800 0.282 0.000 2.160 174 G HA2 -0.262 3.744 3.960 0.077 0.000 0.251 174 G HA3 -0.262 3.744 3.960 0.077 0.000 0.251 174 G C -0.617 174.369 174.900 0.142 0.000 1.008 174 G CA 0.151 45.389 45.100 0.228 0.000 0.724 174 G HN 0.268 nan 8.290 nan 0.000 0.514 175 W N -0.401 121.053 121.300 0.257 0.000 2.915 175 W HA 0.730 5.376 4.660 -0.023 0.000 0.337 175 W C 0.289 176.837 176.519 0.049 0.000 1.102 175 W CA -1.128 56.335 57.345 0.197 0.000 1.224 175 W CB 1.200 30.715 29.460 0.093 0.000 1.416 175 W HN 0.382 nan 8.180 nan 0.000 0.503 176 I N -0.123 120.594 120.570 0.244 0.000 2.730 176 I HA 0.599 4.815 4.170 0.077 0.000 0.298 176 I C -1.013 175.176 176.117 0.122 0.000 1.089 176 I CA -1.256 60.065 61.300 0.035 0.000 1.041 176 I CB 2.287 40.140 38.000 -0.245 0.000 1.235 176 I HN 0.396 nan 8.210 nan 0.000 0.423 177 Q N 4.847 124.697 119.800 0.083 0.000 2.325 177 Q HA 0.688 5.074 4.340 0.077 0.000 0.270 177 Q C -1.643 174.399 176.000 0.069 0.000 1.020 177 Q CA -0.732 55.119 55.803 0.079 0.000 0.785 177 Q CB 2.411 31.188 28.738 0.065 0.000 1.259 177 Q HN 0.792 nan 8.270 nan 0.000 0.452 178 V N 0.479 120.427 119.914 0.058 0.000 2.925 178 V HA 0.722 4.888 4.120 0.077 0.000 0.311 178 V C -0.190 175.943 176.094 0.065 0.000 1.104 178 V CA -0.862 61.475 62.300 0.062 0.000 0.954 178 V CB 1.556 33.388 31.823 0.015 0.000 1.022 178 V HN 0.804 nan 8.190 nan 0.000 0.427 179 S N 2.396 118.147 115.700 0.084 0.000 2.632 179 S HA 0.366 4.882 4.470 0.077 0.000 0.267 179 S C 0.764 175.450 174.600 0.144 0.000 1.276 179 S CA 0.159 58.421 58.200 0.103 0.000 0.998 179 S CB 0.678 63.937 63.200 0.100 0.000 0.953 179 S HN 1.214 nan 8.310 nan 0.000 0.547 180 Y N 0.920 121.246 120.300 0.044 0.000 2.102 180 Y HA -0.228 4.366 4.550 0.073 0.000 0.280 180 Y C 2.432 178.425 175.900 0.154 0.000 1.178 180 Y CA 2.441 60.592 58.100 0.085 0.000 1.146 180 Y CB -0.499 37.989 38.460 0.046 0.000 0.968 180 Y HN 0.963 nan 8.280 nan 0.000 0.504 181 E N -0.508 119.671 120.200 -0.034 0.000 2.072 181 E HA -0.251 4.145 4.350 0.077 0.000 0.191 181 E C 2.182 178.742 176.600 -0.067 0.000 0.985 181 E CA 1.335 57.668 56.400 -0.112 0.000 0.801 181 E CB -0.156 29.553 29.700 0.017 0.000 0.750 181 E HN 0.672 nan 8.360 nan 0.000 0.452 182 Q N -0.720 119.092 119.800 0.020 0.000 2.170 182 Q HA -0.216 4.170 4.340 0.077 0.000 0.203 182 Q C 1.943 177.913 176.000 -0.050 0.000 0.976 182 Q CA 1.633 57.470 55.803 0.056 0.000 0.858 182 Q CB -0.252 28.565 28.738 0.131 0.000 0.907 182 Q HN 0.457 nan 8.270 nan 0.000 0.433 183 Y N 0.965 121.147 120.300 -0.197 0.000 2.163 183 Y HA -0.188 4.408 4.550 0.077 0.000 0.288 183 Y C 1.719 177.420 175.900 -0.330 0.000 1.136 183 Y CA 1.278 59.225 58.100 -0.255 0.000 1.147 183 Y CB -0.254 38.104 38.460 -0.169 0.000 0.987 183 Y HN -0.022 nan 8.280 nan 0.000 0.509 184 L N -0.513 120.365 121.223 -0.576 0.000 2.046 184 L HA -0.240 4.146 4.340 0.077 0.000 0.208 184 L C 2.567 179.095 176.870 -0.571 0.000 1.077 184 L CA 1.614 55.985 54.840 -0.781 0.000 0.747 184 L CB -0.840 40.898 42.059 -0.536 0.000 0.896 184 L HN 0.192 nan 8.230 nan 0.000 0.432 185 S N -0.402 115.167 115.700 -0.218 0.000 2.370 185 S HA -0.251 4.265 4.470 0.077 0.000 0.226 185 S C 1.929 176.494 174.600 -0.060 0.000 1.033 185 S CA 1.644 59.831 58.200 -0.021 0.000 1.011 185 S CB -0.253 62.983 63.200 0.060 0.000 0.852 185 S HN 0.336 nan 8.310 nan 0.000 0.457 186 M N 0.978 120.458 119.600 -0.199 0.000 2.067 186 M HA -0.114 4.412 4.480 0.077 0.000 0.260 186 M C 1.976 178.133 176.300 -0.238 0.000 1.069 186 M CA 1.496 56.651 55.300 -0.243 0.000 1.117 186 M CB -0.298 32.000 32.600 -0.504 0.000 1.334 186 M HN 0.162 nan 8.290 nan 0.000 0.407 187 V N 0.114 119.760 119.914 -0.446 0.000 2.343 187 V HA -0.291 3.875 4.120 0.077 0.000 0.247 187 V C 2.006 177.943 176.094 -0.263 0.000 1.051 187 V CA 1.949 63.977 62.300 -0.453 0.000 1.036 187 V CB -0.872 30.485 31.823 -0.778 0.000 0.654 187 V HN 0.472 nan 8.190 nan 0.000 0.451 188 F N 0.853 120.717 119.950 -0.144 0.000 2.407 188 F HA -0.105 4.471 4.527 0.081 0.000 0.299 188 F C 2.468 178.238 175.800 -0.049 0.000 1.097 188 F CA 0.821 58.768 58.000 -0.088 0.000 1.422 188 F CB -0.250 38.699 39.000 -0.084 0.000 1.067 188 F HN 0.291 nan 8.300 nan 0.000 0.539 189 S N -0.102 115.670 115.700 0.120 0.000 2.603 189 S HA 0.019 4.535 4.470 0.077 0.000 0.220 189 S C 1.490 176.129 174.600 0.064 0.000 0.967 189 S CA 0.164 58.417 58.200 0.089 0.000 0.920 189 S CB -0.836 62.419 63.200 0.092 0.000 0.773 189 S HN 0.393 nan 8.310 nan 0.000 0.529 190 I N 1.096 121.697 120.570 0.052 0.000 2.233 190 I HA -0.059 4.157 4.170 0.077 0.000 0.243 190 I C 1.006 177.149 176.117 0.042 0.000 1.093 190 I CA 0.151 61.475 61.300 0.040 0.000 1.380 190 I CB -0.642 37.371 38.000 0.022 0.000 1.067 190 I HN 0.112 nan 8.210 nan 0.000 0.413 191 V N 0.000 119.947 119.914 0.055 0.000 2.409 191 V HA 0.000 4.166 4.120 0.077 0.000 0.244 191 V CA 0.000 62.325 62.300 0.042 0.000 1.235 191 V CB 0.000 31.840 31.823 0.028 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556