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 2fug_1_P DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.913 175.900 0.022 0.000 1.272 26 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 26 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 27 P HA 0.247 nan 4.420 nan 0.000 0.275 27 P C 0.530 177.891 177.300 0.102 0.000 1.310 27 P CA 0.418 63.589 63.100 0.119 0.000 0.904 27 P CB 0.893 32.639 31.700 0.078 0.000 1.381 28 D N -0.217 120.266 120.400 0.137 0.000 2.379 28 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 28 D C 0.690 177.041 176.300 0.085 0.000 1.006 28 D CA 0.332 54.393 54.000 0.101 0.000 0.893 28 D CB 0.366 41.232 40.800 0.110 0.000 1.019 28 D HN 0.021 nan 8.370 nan 0.000 0.503 29 A N 3.267 126.158 122.820 0.117 0.000 2.280 29 A HA 0.422 4.742 4.320 -0.000 0.000 0.320 29 A C -2.219 175.340 177.584 -0.042 0.000 1.366 29 A CA -1.190 50.829 52.037 -0.031 0.000 0.938 29 A CB 0.258 19.099 19.000 -0.264 0.000 1.157 29 A HN -0.105 nan 8.150 nan 0.000 0.536 30 P HA -0.028 nan 4.420 nan 0.000 0.265 30 P C -0.093 177.209 177.300 0.003 0.000 1.167 30 P CA 0.275 63.371 63.100 -0.007 0.000 0.760 30 P CB 0.408 32.085 31.700 -0.038 0.000 0.783 31 V N 2.295 122.262 119.914 0.089 0.000 2.583 31 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 31 V C 0.974 177.095 176.094 0.045 0.000 1.051 31 V CA -0.074 62.267 62.300 0.068 0.000 1.010 31 V CB 0.784 32.690 31.823 0.137 0.000 0.988 31 V HN 0.751 nan 8.190 nan 0.000 0.478 32 A N 6.785 129.582 122.820 -0.040 0.000 2.444 32 A HA 0.718 5.038 4.320 -0.000 0.000 0.332 32 A C -0.572 176.940 177.584 -0.121 0.000 1.430 32 A CA -0.498 51.499 52.037 -0.066 0.000 0.975 32 A CB -0.271 18.678 19.000 -0.083 0.000 1.147 32 A HN 0.716 nan 8.150 nan 0.000 0.524 33 L N 0.455 121.586 121.223 -0.153 0.000 2.375 33 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 33 L C 0.120 176.865 176.870 -0.208 0.000 1.058 33 L CA -1.241 53.452 54.840 -0.244 0.000 0.803 33 L CB 0.067 41.860 42.059 -0.443 0.000 1.212 33 L HN 0.229 nan 8.230 nan 0.000 0.451 34 K N 1.609 121.924 120.400 -0.142 0.000 2.295 34 K HA 0.365 4.685 4.320 -0.000 0.000 0.270 34 K C -2.320 174.248 176.600 -0.053 0.000 1.011 34 K CA -1.784 54.440 56.287 -0.107 0.000 0.953 34 K CB 0.096 32.574 32.500 -0.037 0.000 0.956 34 K HN 0.551 nan 8.250 nan 0.000 0.477 35 P HA 0.119 nan 4.420 nan 0.000 0.270 35 P C -0.086 177.378 177.300 0.272 0.000 1.223 35 P CA -0.005 63.142 63.100 0.078 0.000 0.785 35 P CB 0.707 32.418 31.700 0.017 0.000 0.923 36 R N -1.809 118.950 120.500 0.432 0.000 3.296 36 R HA -0.172 4.168 4.340 -0.000 0.000 0.488 36 R C 0.127 176.622 176.300 0.325 0.000 0.695 36 R CA 0.141 56.406 56.100 0.275 0.000 1.396 36 R CB -2.265 28.157 30.300 0.204 0.000 2.084 36 R HN 0.458 nan 8.270 nan 0.000 0.427 37 F N 2.626 122.759 119.950 0.305 0.000 2.578 37 F HA 0.214 4.741 4.527 -0.000 0.000 0.376 37 F C 0.414 176.389 175.800 0.292 0.000 1.085 37 F CA -0.227 57.930 58.000 0.261 0.000 1.260 37 F CB 0.351 39.467 39.000 0.193 0.000 1.095 37 F HN 0.028 nan 8.300 nan 0.000 0.573 38 H N 4.934 123.435 119.070 -0.948 0.000 3.160 38 H HA 0.405 4.961 4.556 -0.000 0.000 0.257 38 H C 0.636 175.323 175.328 -1.067 0.000 1.140 38 H CA 0.173 55.757 56.048 -0.774 0.000 1.492 38 H CB -0.094 29.444 29.762 -0.373 0.000 1.529 38 H HN 0.789 nan 8.280 nan 0.000 0.490 39 G N 1.833 110.314 108.800 -0.532 0.000 3.042 39 G HA2 0.344 4.304 3.960 -0.000 0.000 0.278 39 G HA3 0.344 4.304 3.960 -0.000 0.000 0.278 39 G C -0.626 174.242 174.900 -0.053 0.000 1.371 39 G CA -1.267 43.739 45.100 -0.156 0.000 1.009 39 G HN 0.609 nan 8.290 nan 0.000 0.523 40 R N 0.062 120.643 120.500 0.135 0.000 2.500 40 R HA -0.070 4.270 4.340 -0.000 0.000 0.281 40 R C -0.349 175.918 176.300 -0.054 0.000 0.953 40 R CA 0.026 56.203 56.100 0.129 0.000 1.108 40 R CB -0.187 30.217 30.300 0.174 0.000 0.901 40 R HN 0.623 nan 8.270 nan 0.000 0.410 41 H N 1.666 120.627 119.070 -0.181 0.000 2.972 41 H HA 0.146 4.702 4.556 -0.000 0.000 0.343 41 H C 0.052 175.302 175.328 -0.131 0.000 1.054 41 H CA 0.277 56.214 56.048 -0.184 0.000 1.412 41 H CB 0.726 30.405 29.762 -0.140 0.000 1.385 41 H HN 0.457 nan 8.280 nan 0.000 0.600 42 V N 1.681 121.536 119.914 -0.099 0.000 2.760 42 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 42 V C -0.820 175.217 176.094 -0.095 0.000 1.077 42 V CA -1.066 61.164 62.300 -0.116 0.000 0.910 42 V CB 1.900 33.516 31.823 -0.345 0.000 1.008 42 V HN 0.576 nan 8.190 nan 0.000 0.424 43 L N 4.775 125.966 121.223 -0.052 0.000 2.282 43 L HA 0.630 4.970 4.340 -0.000 0.000 0.288 43 L C 0.737 177.552 176.870 -0.092 0.000 1.033 43 L CA -0.286 54.492 54.840 -0.105 0.000 0.807 43 L CB 1.850 43.836 42.059 -0.123 0.000 1.209 43 L HN 0.981 nan 8.230 nan 0.000 0.423 44 T N 0.831 115.310 114.554 -0.124 0.000 2.902 44 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 44 T C 0.007 174.610 174.700 -0.162 0.000 0.992 44 T CA -0.913 61.120 62.100 -0.112 0.000 1.015 44 T CB 1.895 70.695 68.868 -0.113 0.000 1.044 44 T HN 0.513 nan 8.240 nan 0.000 0.520 45 R N -0.374 120.043 120.500 -0.137 0.000 2.892 45 R HA 0.522 4.862 4.340 -0.000 0.000 0.265 45 R C -0.553 175.650 176.300 -0.162 0.000 1.025 45 R CA -0.918 55.076 56.100 -0.177 0.000 0.982 45 R CB 1.268 31.527 30.300 -0.069 0.000 1.185 45 R HN 0.736 nan 8.270 nan 0.000 0.484 46 H N 0.304 119.369 119.070 -0.008 0.000 2.508 46 H HA 0.125 4.681 4.556 -0.000 0.000 0.358 46 H C -1.544 173.784 175.328 -0.001 0.000 1.212 46 H CA -1.814 54.231 56.048 -0.005 0.000 1.356 46 H CB 0.910 30.667 29.762 -0.008 0.000 1.525 46 H HN 0.343 nan 8.280 nan 0.000 0.578 47 P HA -0.147 nan 4.420 nan 0.000 0.218 47 P C 0.511 177.847 177.300 0.060 0.000 1.148 47 P CA 1.240 64.384 63.100 0.072 0.000 0.822 47 P CB 0.205 31.936 31.700 0.052 0.000 0.784 48 N N -1.272 117.471 118.700 0.072 0.000 2.272 48 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 48 N C 1.388 176.925 175.510 0.045 0.000 1.014 48 N CA 1.798 54.876 53.050 0.046 0.000 0.870 48 N CB -0.672 37.838 38.487 0.037 0.000 0.975 48 N HN 0.218 nan 8.380 nan 0.000 0.433 49 G N -2.364 106.472 108.800 0.059 0.000 2.184 49 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.206 49 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.206 49 G C -0.299 174.615 174.900 0.023 0.000 0.995 49 G CA -0.414 44.705 45.100 0.031 0.000 0.651 49 G HN 0.074 nan 8.290 nan 0.000 0.511 50 L N 1.015 122.276 121.223 0.062 0.000 2.421 50 L HA 0.479 4.819 4.340 -0.000 0.000 0.263 50 L C 0.837 177.691 176.870 -0.026 0.000 1.122 50 L CA -0.249 54.620 54.840 0.049 0.000 0.804 50 L CB 0.455 42.600 42.059 0.143 0.000 1.150 50 L HN 0.239 nan 8.230 nan 0.000 0.457 51 E N 1.263 121.429 120.200 -0.058 0.000 2.290 51 E HA 0.053 4.403 4.350 -0.000 0.000 0.277 51 E C 0.524 177.015 176.600 -0.183 0.000 1.035 51 E CA -0.226 56.103 56.400 -0.120 0.000 0.873 51 E CB 1.151 30.802 29.700 -0.081 0.000 1.029 51 E HN 0.391 nan 8.360 nan 0.000 0.419 52 K N 1.146 121.321 120.400 -0.375 0.000 2.103 52 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 52 K C 1.033 177.552 176.600 -0.136 0.000 1.048 52 K CA 0.532 56.546 56.287 -0.456 0.000 0.930 52 K CB -0.099 32.124 32.500 -0.460 0.000 0.716 52 K HN 0.455 nan 8.250 nan 0.000 0.444 53 C N 2.687 121.905 119.300 -0.137 0.000 2.651 53 C HA 0.128 4.588 4.460 -0.000 0.000 0.410 53 C C 1.190 176.169 174.990 -0.019 0.000 1.372 53 C CA -0.728 58.229 59.018 -0.101 0.000 1.707 53 C CB -1.187 26.439 27.740 -0.189 0.000 2.501 53 C HN 0.414 nan 8.230 nan 0.000 0.598 54 I N 4.346 124.916 120.570 -0.000 0.000 3.626 54 I HA 0.371 4.541 4.170 -0.000 0.000 0.345 54 I C 1.249 177.377 176.117 0.018 0.000 1.502 54 I CA 0.090 61.412 61.300 0.037 0.000 1.135 54 I CB -0.758 37.264 38.000 0.037 0.000 1.456 54 I HN 0.850 nan 8.210 nan 0.000 0.460 55 G N 3.012 111.817 108.800 0.009 0.000 2.424 55 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.294 55 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.294 55 G C 0.237 175.131 174.900 -0.010 0.000 0.939 55 G CA 0.401 45.498 45.100 -0.004 0.000 1.143 55 G HN 0.964 nan 8.290 nan 0.000 0.507 56 C N -0.440 118.858 119.300 -0.002 0.000 2.271 56 C HA 0.785 5.245 4.460 -0.000 0.000 0.323 56 C C 1.452 176.446 174.990 0.006 0.000 1.245 56 C CA -0.180 58.835 59.018 -0.005 0.000 1.548 56 C CB 1.111 28.848 27.740 -0.005 0.000 2.214 56 C HN 0.647 nan 8.230 nan 0.000 0.477 57 S N 2.486 118.182 115.700 -0.006 0.000 3.077 57 S HA 0.011 4.481 4.470 -0.000 0.000 0.244 57 S C 1.303 175.906 174.600 0.004 0.000 1.013 57 S CA 0.138 58.335 58.200 -0.005 0.000 1.121 57 S CB -0.930 62.238 63.200 -0.055 0.000 0.847 57 S HN 0.771 nan 8.310 nan 0.000 0.514 58 L N 1.128 122.359 121.223 0.013 0.000 1.993 58 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 58 L C 2.899 179.782 176.870 0.022 0.000 1.074 58 L CA 1.731 56.578 54.840 0.012 0.000 0.746 58 L CB -1.587 40.475 42.059 0.005 0.000 0.896 58 L HN 0.699 nan 8.230 nan 0.000 0.435 59 C N -0.774 118.548 119.300 0.037 0.000 2.382 59 C HA -0.296 4.164 4.460 -0.000 0.000 0.274 59 C C 2.870 177.882 174.990 0.038 0.000 1.180 59 C CA 0.357 59.402 59.018 0.045 0.000 1.799 59 C CB -1.898 25.900 27.740 0.097 0.000 2.094 59 C HN 0.537 nan 8.230 nan 0.000 0.468 60 A N 1.507 124.353 122.820 0.043 0.000 1.933 60 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 60 A C 2.585 180.191 177.584 0.036 0.000 1.175 60 A CA 2.736 54.784 52.037 0.019 0.000 0.628 60 A CB -1.189 17.802 19.000 -0.014 0.000 0.814 60 A HN 1.080 nan 8.150 nan 0.000 0.444 61 A N -0.225 122.613 122.820 0.030 0.000 1.873 61 A HA 0.207 4.527 4.320 -0.000 0.000 0.215 61 A C 2.440 180.053 177.584 0.048 0.000 1.186 61 A CA 1.915 53.980 52.037 0.046 0.000 0.616 61 A CB -0.944 18.070 19.000 0.024 0.000 0.823 61 A HN 1.097 nan 8.150 nan 0.000 0.442 62 A N -1.440 121.391 122.820 0.019 0.000 2.119 62 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 62 A C 1.355 178.920 177.584 -0.032 0.000 1.153 62 A CA 0.691 52.727 52.037 -0.001 0.000 0.692 62 A CB -1.235 17.761 19.000 -0.007 0.000 0.799 62 A HN 0.635 nan 8.150 nan 0.000 0.458 63 C N 1.871 121.149 119.300 -0.035 0.000 2.633 63 C HA 0.242 4.702 4.460 -0.000 0.000 0.415 63 C C -0.110 174.733 174.990 -0.244 0.000 1.393 63 C CA -0.677 58.282 59.018 -0.099 0.000 1.700 63 C CB 0.338 28.035 27.740 -0.071 0.000 2.541 63 C HN 0.506 nan 8.230 nan 0.000 0.603 64 P HA 0.072 nan 4.420 nan 0.000 0.230 64 P C 0.548 177.486 177.300 -0.604 0.000 1.168 64 P CA 1.228 64.094 63.100 -0.390 0.000 0.793 64 P CB 0.216 31.802 31.700 -0.189 0.000 0.851 65 A N -1.568 120.976 122.820 -0.460 0.000 2.390 65 A HA 0.243 4.563 4.320 -0.000 0.000 0.232 65 A C -0.194 177.256 177.584 -0.223 0.000 1.233 65 A CA -0.421 51.425 52.037 -0.319 0.000 0.907 65 A CB -0.711 18.222 19.000 -0.111 0.000 0.967 65 A HN -0.048 nan 8.150 nan 0.000 0.512 66 Y N -2.579 117.721 120.300 0.000 0.000 3.477 66 Y HA -0.287 4.263 4.550 -0.000 0.000 0.216 66 Y C 1.338 177.236 175.900 -0.003 0.000 1.296 66 Y CA 0.046 58.145 58.100 -0.002 0.000 1.535 66 Y CB -2.323 36.143 38.460 0.010 0.000 1.482 66 Y HN 0.426 nan 8.280 nan 0.000 0.597 67 A N -0.412 122.430 122.820 0.036 0.000 2.337 67 A HA 0.534 4.854 4.320 -0.000 0.000 0.227 67 A C 0.637 178.190 177.584 -0.053 0.000 1.259 67 A CA 0.241 52.275 52.037 -0.005 0.000 0.870 67 A CB 0.107 19.070 19.000 -0.062 0.000 0.927 67 A HN 0.408 nan 8.150 nan 0.000 0.497 68 I N -1.036 119.519 120.570 -0.024 0.000 2.533 68 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 68 I C -1.265 174.840 176.117 -0.019 0.000 1.056 68 I CA -0.806 60.437 61.300 -0.094 0.000 1.057 68 I CB 1.998 39.914 38.000 -0.140 0.000 1.240 68 I HN 0.210 nan 8.210 nan 0.000 0.423 69 Y N 6.099 126.308 120.300 -0.152 0.000 2.376 69 Y HA 0.717 5.267 4.550 0.000 0.000 0.340 69 Y C -1.208 174.629 175.900 -0.105 0.000 0.965 69 Y CA -0.592 57.452 58.100 -0.093 0.000 1.078 69 Y CB 1.674 40.089 38.460 -0.075 0.000 1.193 69 Y HN 0.240 nan 8.280 nan 0.000 0.452 70 V N 5.541 125.283 119.914 -0.288 0.000 2.760 70 V HA 0.420 4.540 4.120 -0.000 0.000 0.309 70 V C -1.057 174.988 176.094 -0.082 0.000 1.077 70 V CA -1.016 61.255 62.300 -0.049 0.000 0.910 70 V CB 2.066 33.912 31.823 0.038 0.000 1.008 70 V HN 0.746 nan 8.190 nan 0.000 0.424 71 E N 5.541 125.778 120.200 0.061 0.000 2.210 71 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 71 E C -2.751 173.840 176.600 -0.013 0.000 0.883 71 E CA -1.707 54.715 56.400 0.037 0.000 0.761 71 E CB 3.249 33.016 29.700 0.112 0.000 1.156 71 E HN 0.458 nan 8.360 nan 0.000 0.412 72 P HA 0.514 nan 4.420 nan 0.000 0.292 72 P C -1.565 175.585 177.300 -0.250 0.000 1.308 72 P CA -0.526 62.481 63.100 -0.156 0.000 0.933 72 P CB 2.060 33.692 31.700 -0.114 0.000 1.217 73 A N 0.812 123.328 122.820 -0.507 0.000 2.485 73 A HA 0.555 4.875 4.320 -0.000 0.000 0.292 73 A C -0.792 176.497 177.584 -0.491 0.000 1.147 73 A CA -0.730 50.987 52.037 -0.534 0.000 0.750 73 A CB 1.041 19.605 19.000 -0.727 0.000 1.331 73 A HN 0.540 nan 8.150 nan 0.000 0.419 74 E N 1.043 121.118 120.200 -0.208 0.000 2.200 74 E HA 0.172 4.522 4.350 -0.000 0.000 0.283 74 E C -0.616 176.081 176.600 0.162 0.000 1.015 74 E CA -0.600 55.781 56.400 -0.033 0.000 0.819 74 E CB 0.464 30.166 29.700 0.003 0.000 1.081 74 E HN 0.574 nan 8.360 nan 0.000 0.397 75 N N 3.312 122.160 118.700 0.248 0.000 2.412 75 N HA -0.078 4.662 4.740 -0.000 0.000 0.258 75 N C -0.720 174.891 175.510 0.168 0.000 1.236 75 N CA 0.402 53.645 53.050 0.323 0.000 0.882 75 N CB 0.586 39.200 38.487 0.212 0.000 1.066 75 N HN 0.530 nan 8.380 nan 0.000 0.465 76 D N 3.682 124.162 120.400 0.133 0.000 2.338 76 D HA 0.103 4.743 4.640 -0.000 0.000 0.255 76 D C -1.483 174.843 176.300 0.043 0.000 1.237 76 D CA -1.730 52.314 54.000 0.073 0.000 0.883 76 D CB 1.065 41.895 40.800 0.051 0.000 1.087 76 D HN 0.243 nan 8.370 nan 0.000 0.485 77 P HA -0.199 nan 4.420 nan 0.000 0.222 77 P C -0.092 177.217 177.300 0.016 0.000 1.157 77 P CA 1.375 64.490 63.100 0.026 0.000 0.905 77 P CB 0.307 32.020 31.700 0.022 0.000 0.792 78 E N -1.428 118.779 120.200 0.012 0.000 2.191 78 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 78 E C -0.132 176.467 176.600 -0.002 0.000 0.972 78 E CA -0.692 55.711 56.400 0.005 0.000 0.804 78 E CB -0.017 29.686 29.700 0.005 0.000 1.110 78 E HN -0.072 nan 8.360 nan 0.000 0.394 79 N N 2.647 121.341 118.700 -0.010 0.000 2.648 79 N HA -0.115 4.625 4.740 -0.000 0.000 0.265 79 N C -2.609 172.875 175.510 -0.043 0.000 1.100 79 N CA 0.429 53.465 53.050 -0.024 0.000 0.715 79 N CB -0.348 38.125 38.487 -0.022 0.000 0.881 79 N HN 0.303 nan 8.380 nan 0.000 0.548 80 P HA 0.170 nan 4.420 nan 0.000 0.277 80 P C 0.367 177.593 177.300 -0.123 0.000 1.271 80 P CA -0.533 62.532 63.100 -0.059 0.000 0.795 80 P CB 1.221 32.910 31.700 -0.017 0.000 1.101 81 V N -0.670 119.130 119.914 -0.189 0.000 2.840 81 V HA 0.055 4.175 4.120 -0.000 0.000 0.234 81 V C 1.290 177.321 176.094 -0.106 0.000 1.159 81 V CA 1.382 63.521 62.300 -0.268 0.000 1.194 81 V CB -0.297 31.099 31.823 -0.712 0.000 0.971 81 V HN 0.772 nan 8.190 nan 0.000 0.494 82 S N -0.379 115.307 115.700 -0.023 0.000 2.704 82 S HA 0.758 5.228 4.470 -0.000 0.000 0.305 82 S C 0.875 175.518 174.600 0.072 0.000 1.107 82 S CA 0.053 58.285 58.200 0.055 0.000 0.993 82 S CB 1.870 65.134 63.200 0.106 0.000 1.110 82 S HN 0.411 nan 8.310 nan 0.000 0.534 83 A N 1.751 124.627 122.820 0.095 0.000 1.835 83 A HA 0.301 4.621 4.320 -0.000 0.000 0.215 83 A C 1.564 179.180 177.584 0.054 0.000 1.199 83 A CA 1.374 53.451 52.037 0.067 0.000 0.615 83 A CB -1.816 17.220 19.000 0.061 0.000 0.838 83 A HN 1.270 nan 8.150 nan 0.000 0.444 84 G N -0.740 108.096 108.800 0.060 0.000 2.518 84 G HA2 0.196 4.156 3.960 -0.000 0.000 0.284 84 G HA3 0.196 4.156 3.960 -0.000 0.000 0.284 84 G C 0.470 175.405 174.900 0.059 0.000 1.362 84 G CA 0.338 45.467 45.100 0.049 0.000 1.065 84 G HN 0.656 nan 8.290 nan 0.000 0.561 85 E N -1.355 118.873 120.200 0.048 0.000 2.489 85 E HA 0.133 4.483 4.350 -0.000 0.000 0.193 85 E C 0.978 177.615 176.600 0.062 0.000 1.057 85 E CA -0.085 56.346 56.400 0.052 0.000 0.866 85 E CB 0.391 30.109 29.700 0.031 0.000 0.916 85 E HN 0.328 nan 8.360 nan 0.000 0.500 86 R N 0.807 121.346 120.500 0.066 0.000 2.621 86 R HA 0.343 4.683 4.340 -0.000 0.000 0.284 86 R C -1.755 174.605 176.300 0.101 0.000 0.998 86 R CA -0.766 55.355 56.100 0.034 0.000 0.895 86 R CB 1.333 31.626 30.300 -0.011 0.000 1.195 86 R HN 0.110 nan 8.270 nan 0.000 0.450 87 Y N 0.360 120.663 120.300 0.005 0.000 2.638 87 Y HA 0.756 5.306 4.550 -0.000 0.000 0.339 87 Y C -1.448 174.457 175.900 0.008 0.000 1.084 87 Y CA -1.316 56.785 58.100 -0.000 0.000 1.068 87 Y CB 1.352 39.813 38.460 0.002 0.000 1.294 87 Y HN 0.599 nan 8.280 nan 0.000 0.480 88 A N 2.984 125.924 122.820 0.200 0.000 2.415 88 A HA 0.280 4.600 4.320 -0.000 0.000 0.309 88 A C 1.047 178.757 177.584 0.210 0.000 1.356 88 A CA -0.435 51.671 52.037 0.114 0.000 0.998 88 A CB 0.064 19.135 19.000 0.119 0.000 1.145 88 A HN 0.935 nan 8.150 nan 0.000 0.545 89 K N 2.100 122.495 120.400 -0.008 0.000 2.025 89 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 89 K C -0.105 176.595 176.600 0.166 0.000 1.049 89 K CA 1.375 57.736 56.287 0.124 0.000 0.933 89 K CB 0.068 32.554 32.500 -0.024 0.000 0.714 89 K HN 0.477 nan 8.250 nan 0.000 0.438 90 V N 1.251 121.249 119.914 0.141 0.000 2.483 90 V HA 0.220 4.340 4.120 -0.000 0.000 0.297 90 V C -1.624 174.603 176.094 0.223 0.000 1.027 90 V CA -0.886 61.513 62.300 0.165 0.000 0.855 90 V CB 1.279 33.186 31.823 0.140 0.000 0.995 90 V HN 0.137 nan 8.190 nan 0.000 0.424 91 Y N 4.224 124.575 120.300 0.085 0.000 2.402 91 Y HA 0.584 5.134 4.550 -0.000 0.000 0.325 91 Y C -0.073 175.869 175.900 0.070 0.000 1.009 91 Y CA -0.482 57.660 58.100 0.071 0.000 1.278 91 Y CB 1.236 39.727 38.460 0.053 0.000 1.105 91 Y HN 0.724 nan 8.280 nan 0.000 0.476 92 E N 6.337 126.353 120.200 -0.308 0.000 2.256 92 E HA 0.625 4.975 4.350 -0.000 0.000 0.267 92 E C -1.222 175.178 176.600 -0.332 0.000 0.892 92 E CA -1.009 55.258 56.400 -0.222 0.000 0.775 92 E CB 2.933 32.598 29.700 -0.058 0.000 1.207 92 E HN 0.493 nan 8.360 nan 0.000 0.420 93 I N 1.989 122.413 120.570 -0.243 0.000 2.499 93 I HA 0.185 4.355 4.170 -0.000 0.000 0.288 93 I C -0.495 175.542 176.117 -0.133 0.000 1.048 93 I CA -0.935 60.203 61.300 -0.269 0.000 1.062 93 I CB 1.761 39.489 38.000 -0.454 0.000 1.238 93 I HN 0.421 nan 8.210 nan 0.000 0.426 94 N N 6.923 125.575 118.700 -0.080 0.000 3.124 94 N HA 0.120 4.860 4.740 -0.000 0.000 0.284 94 N C 1.160 176.677 175.510 0.012 0.000 1.209 94 N CA -0.188 52.873 53.050 0.018 0.000 1.149 94 N CB 0.418 38.946 38.487 0.068 0.000 1.434 94 N HN 0.509 nan 8.380 nan 0.000 0.529 95 M N 0.772 120.356 119.600 -0.027 0.000 2.403 95 M HA -0.268 4.212 4.480 -0.000 0.000 0.253 95 M C 1.159 177.521 176.300 0.104 0.000 1.101 95 M CA 1.316 56.605 55.300 -0.018 0.000 1.030 95 M CB -0.650 31.902 32.600 -0.080 0.000 1.380 95 M HN 0.562 nan 8.290 nan 0.000 0.426 96 L N -1.820 119.459 121.223 0.093 0.000 2.127 96 L HA -0.126 4.214 4.340 -0.000 0.000 0.203 96 L C 2.483 179.396 176.870 0.071 0.000 1.080 96 L CA 0.648 55.522 54.840 0.057 0.000 0.768 96 L CB -0.384 41.649 42.059 -0.043 0.000 0.924 96 L HN 0.141 nan 8.230 nan 0.000 0.444 97 R N -0.233 120.317 120.500 0.084 0.000 2.148 97 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 97 R C 1.031 177.365 176.300 0.055 0.000 1.088 97 R CA 0.183 56.325 56.100 0.071 0.000 0.985 97 R CB -0.594 29.754 30.300 0.080 0.000 0.880 97 R HN 0.310 nan 8.270 nan 0.000 0.451 98 C N -0.160 119.169 119.300 0.048 0.000 2.665 98 C HA 0.032 4.492 4.460 -0.000 0.000 0.416 98 C C 1.619 176.730 174.990 0.201 0.000 1.305 98 C CA -0.338 58.690 59.018 0.016 0.000 1.903 98 C CB -0.436 27.186 27.740 -0.196 0.000 2.704 98 C HN 0.558 nan 8.230 nan 0.000 0.629 99 I N 4.226 124.895 120.570 0.165 0.000 4.082 99 I HA 0.399 4.569 4.170 -0.000 0.000 0.337 99 I C 0.127 176.471 176.117 0.378 0.000 1.352 99 I CA 0.004 61.446 61.300 0.236 0.000 1.097 99 I CB -0.344 37.707 38.000 0.086 0.000 1.048 99 I HN 0.753 nan 8.210 nan 0.000 0.393 100 F N 0.614 120.586 119.950 0.036 0.000 2.797 100 F HA -0.253 4.274 4.527 -0.000 0.000 0.273 100 F C 0.454 176.329 175.800 0.124 0.000 1.020 100 F CA 0.358 58.385 58.000 0.044 0.000 0.961 100 F CB -2.143 36.858 39.000 0.003 0.000 1.020 100 F HN 0.328 nan 8.300 nan 0.000 0.840 101 C N -0.715 118.675 119.300 0.150 0.000 2.521 101 C HA 0.731 5.191 4.460 -0.000 0.000 0.291 101 C C 1.789 176.818 174.990 0.064 0.000 1.074 101 C CA -0.456 58.649 59.018 0.145 0.000 1.495 101 C CB 0.521 28.295 27.740 0.057 0.000 1.862 101 C HN 1.193 nan 8.230 nan 0.000 0.418 102 G N 3.050 111.889 108.800 0.064 0.000 3.224 102 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.244 102 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.244 102 G C 1.343 176.186 174.900 -0.095 0.000 1.059 102 G CA 1.930 46.947 45.100 -0.138 0.000 0.715 102 G HN 0.932 nan 8.290 nan 0.000 0.689 103 L N 0.321 121.522 121.223 -0.037 0.000 2.272 103 L HA -0.436 3.904 4.340 -0.000 0.000 0.233 103 L C 3.330 180.174 176.870 -0.043 0.000 1.125 103 L CA 2.698 57.516 54.840 -0.035 0.000 0.851 103 L CB -1.229 40.812 42.059 -0.029 0.000 0.933 103 L HN 0.736 nan 8.230 nan 0.000 0.452 104 C N -1.638 117.633 119.300 -0.048 0.000 2.442 104 C HA -0.167 4.293 4.460 -0.000 0.000 0.279 104 C C 2.565 177.527 174.990 -0.046 0.000 1.237 104 C CA 0.918 59.919 59.018 -0.027 0.000 1.722 104 C CB -1.164 26.580 27.740 0.007 0.000 2.056 104 C HN 0.655 nan 8.230 nan 0.000 0.469 105 E N 1.407 121.550 120.200 -0.095 0.000 2.147 105 E HA -0.321 4.029 4.350 -0.000 0.000 0.199 105 E C 2.133 178.680 176.600 -0.088 0.000 1.005 105 E CA 1.925 58.252 56.400 -0.121 0.000 0.810 105 E CB -0.306 29.271 29.700 -0.206 0.000 0.736 105 E HN 0.819 nan 8.360 nan 0.000 0.460 106 E N -0.260 119.895 120.200 -0.075 0.000 2.001 106 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 106 E C 2.046 178.625 176.600 -0.035 0.000 1.002 106 E CA 1.012 57.382 56.400 -0.050 0.000 0.819 106 E CB -0.242 29.435 29.700 -0.038 0.000 0.769 106 E HN 0.353 nan 8.360 nan 0.000 0.454 107 A N 0.824 123.628 122.820 -0.027 0.000 2.042 107 A HA -0.211 4.109 4.320 -0.000 0.000 0.222 107 A C 1.478 179.052 177.584 -0.017 0.000 1.167 107 A CA 0.978 53.005 52.037 -0.017 0.000 0.649 107 A CB -1.170 17.824 19.000 -0.010 0.000 0.809 107 A HN 0.513 nan 8.150 nan 0.000 0.457 108 C N 0.639 119.925 119.300 -0.024 0.000 2.538 108 C HA 0.244 4.704 4.460 -0.000 0.000 0.408 108 C C -0.854 174.123 174.990 -0.022 0.000 1.421 108 C CA -0.446 58.556 59.018 -0.026 0.000 1.642 108 C CB 0.022 27.735 27.740 -0.045 0.000 2.553 108 C HN 0.456 nan 8.230 nan 0.000 0.604 109 P HA 0.104 nan 4.420 nan 0.000 0.257 109 P C 1.019 178.317 177.300 -0.002 0.000 1.241 109 P CA 0.879 63.974 63.100 -0.008 0.000 0.816 109 P CB 0.188 31.886 31.700 -0.004 0.000 1.150 110 T N -6.169 108.379 114.554 -0.009 0.000 2.969 110 T HA 0.382 4.732 4.350 -0.000 0.000 0.250 110 T C 1.517 176.213 174.700 -0.006 0.000 1.021 110 T CA 0.515 62.619 62.100 0.007 0.000 1.003 110 T CB -0.282 68.587 68.868 0.003 0.000 1.040 110 T HN 0.100 nan 8.240 nan 0.000 0.492 111 G N 1.153 109.930 108.800 -0.038 0.000 2.132 111 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.234 111 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.234 111 G C 0.983 175.826 174.900 -0.095 0.000 0.989 111 G CA 0.257 45.324 45.100 -0.055 0.000 0.676 111 G HN 0.919 nan 8.290 nan 0.000 0.522 112 A N -0.291 122.460 122.820 -0.115 0.000 1.825 112 A HA 0.456 4.776 4.320 -0.000 0.000 0.214 112 A C 1.403 178.891 177.584 -0.160 0.000 1.206 112 A CA 1.581 53.522 52.037 -0.160 0.000 0.609 112 A CB -0.197 18.693 19.000 -0.183 0.000 0.851 112 A HN 1.369 nan 8.150 nan 0.000 0.445 113 I N 0.715 121.193 120.570 -0.154 0.000 2.452 113 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 113 I C -0.443 175.590 176.117 -0.139 0.000 1.079 113 I CA 0.245 61.471 61.300 -0.123 0.000 1.387 113 I CB 0.645 38.619 38.000 -0.045 0.000 1.404 113 I HN 0.114 nan 8.210 nan 0.000 0.522 114 V N 7.092 126.894 119.914 -0.187 0.000 3.158 114 V HA 0.441 4.561 4.120 -0.000 0.000 0.311 114 V C -0.398 175.475 176.094 -0.367 0.000 1.181 114 V CA -1.067 61.080 62.300 -0.256 0.000 1.054 114 V CB 2.146 33.821 31.823 -0.247 0.000 1.085 114 V HN 0.412 nan 8.190 nan 0.000 0.446 115 L N 1.995 122.943 121.223 -0.458 0.000 2.276 115 L HA 0.561 4.901 4.340 -0.000 0.000 0.286 115 L C 0.979 177.467 176.870 -0.637 0.000 1.024 115 L CA -0.186 54.309 54.840 -0.575 0.000 0.826 115 L CB 1.003 42.669 42.059 -0.655 0.000 1.211 115 L HN 0.906 nan 8.230 nan 0.000 0.422 116 G N 1.340 109.762 108.800 -0.630 0.000 2.590 116 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.276 116 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.276 116 G C 0.029 174.601 174.900 -0.547 0.000 1.337 116 G CA 0.167 44.791 45.100 -0.794 0.000 1.030 116 G HN 0.559 nan 8.290 nan 0.000 0.534 117 Y N -0.788 119.483 120.300 -0.048 0.000 2.498 117 Y HA 0.193 4.743 4.550 -0.000 0.000 0.259 117 Y C 1.043 176.838 175.900 -0.175 0.000 1.086 117 Y CA -0.547 57.519 58.100 -0.057 0.000 1.287 117 Y CB -0.248 38.088 38.460 -0.207 0.000 1.146 117 Y HN 0.348 nan 8.280 nan 0.000 0.523 118 D N 0.371 120.878 120.400 0.178 0.000 2.443 118 D HA 0.048 4.688 4.640 -0.000 0.000 0.234 118 D C 0.422 176.926 176.300 0.341 0.000 1.172 118 D CA 1.075 55.261 54.000 0.309 0.000 0.878 118 D CB 0.281 41.314 40.800 0.388 0.000 1.204 118 D HN 0.270 nan 8.370 nan 0.000 0.453 119 F N -2.714 117.433 119.950 0.328 0.000 3.043 119 F HA 0.219 4.746 4.527 -0.000 0.000 0.400 119 F C -0.063 175.841 175.800 0.174 0.000 1.022 119 F CA -0.542 57.599 58.000 0.234 0.000 1.005 119 F CB -0.380 38.778 39.000 0.264 0.000 1.338 119 F HN 0.111 nan 8.300 nan 0.000 0.543 120 E N 4.154 124.207 120.200 -0.245 0.000 1.842 120 E HA 0.227 4.577 4.350 -0.000 0.000 0.278 120 E C 0.479 177.116 176.600 0.061 0.000 1.171 120 E CA 0.258 56.623 56.400 -0.059 0.000 1.127 120 E CB -0.143 29.424 29.700 -0.220 0.000 1.100 120 E HN 0.727 nan 8.360 nan 0.000 0.456 121 M N -1.290 118.386 119.600 0.126 0.000 2.687 121 M HA 0.405 4.885 4.480 -0.000 0.000 0.413 121 M C 0.148 176.502 176.300 0.090 0.000 1.216 121 M CA -0.573 54.810 55.300 0.139 0.000 0.871 121 M CB 0.796 33.528 32.600 0.220 0.000 1.481 121 M HN 0.049 nan 8.290 nan 0.000 0.521 122 A N 1.232 124.075 122.820 0.038 0.000 2.520 122 A HA 0.420 4.740 4.320 -0.000 0.000 0.235 122 A C -0.355 177.157 177.584 -0.119 0.000 1.065 122 A CA 0.526 52.547 52.037 -0.026 0.000 0.764 122 A CB 0.243 19.220 19.000 -0.039 0.000 1.002 122 A HN 0.661 nan 8.150 nan 0.000 0.502 123 D N -1.023 119.276 120.400 -0.168 0.000 2.798 123 D HA 0.449 5.089 4.640 -0.000 0.000 0.308 123 D C -0.207 175.868 176.300 -0.376 0.000 1.187 123 D CA -0.229 53.578 54.000 -0.321 0.000 1.033 123 D CB 0.840 41.594 40.800 -0.076 0.000 1.445 123 D HN 0.351 nan 8.370 nan 0.000 0.550 124 Y N 0.425 120.763 120.300 0.062 0.000 2.333 124 Y HA 0.220 4.770 4.550 -0.000 0.000 0.287 124 Y C 0.846 176.786 175.900 0.066 0.000 1.149 124 Y CA 0.219 58.352 58.100 0.054 0.000 1.193 124 Y CB 0.061 38.549 38.460 0.045 0.000 1.175 124 Y HN 0.030 nan 8.280 nan 0.000 0.518 125 E N 0.655 121.006 120.200 0.252 0.000 2.259 125 E HA -0.005 4.345 4.350 -0.000 0.000 0.281 125 E C -0.050 176.684 176.600 0.224 0.000 1.027 125 E CA -0.367 56.153 56.400 0.200 0.000 0.838 125 E CB 1.032 30.827 29.700 0.159 0.000 1.066 125 E HN 0.187 nan 8.360 nan 0.000 0.401 126 Y N 3.618 123.960 120.300 0.070 0.000 1.940 126 Y HA -0.353 4.197 4.550 -0.000 0.000 0.250 126 Y C 2.402 178.336 175.900 0.056 0.000 1.132 126 Y CA 2.348 60.483 58.100 0.058 0.000 1.079 126 Y CB -0.932 37.555 38.460 0.045 0.000 0.940 126 Y HN 0.598 nan 8.280 nan 0.000 0.490 127 S N -0.497 115.343 115.700 0.233 0.000 2.504 127 S HA -0.193 4.277 4.470 -0.000 0.000 0.257 127 S C 1.023 175.687 174.600 0.106 0.000 0.986 127 S CA 1.536 59.774 58.200 0.062 0.000 0.965 127 S CB -0.467 62.713 63.200 -0.033 0.000 0.744 127 S HN 0.564 nan 8.310 nan 0.000 0.523 128 D N 0.394 120.886 120.400 0.153 0.000 2.388 128 D HA 0.292 4.932 4.640 -0.000 0.000 0.221 128 D C 0.671 177.067 176.300 0.159 0.000 1.133 128 D CA 0.050 54.121 54.000 0.118 0.000 0.831 128 D CB 0.338 41.201 40.800 0.104 0.000 0.962 128 D HN 0.416 nan 8.370 nan 0.000 0.502 129 L N 0.802 122.160 121.223 0.225 0.000 2.857 129 L HA 0.198 4.538 4.340 -0.000 0.000 0.249 129 L C 0.282 177.344 176.870 0.319 0.000 1.172 129 L CA 0.006 55.020 54.840 0.291 0.000 0.980 129 L CB 1.479 43.671 42.059 0.221 0.000 1.299 129 L HN -0.192 nan 8.230 nan 0.000 0.535 130 V N 0.642 120.707 119.914 0.251 0.000 2.304 130 V HA 0.272 4.392 4.120 -0.000 0.000 0.269 130 V C -0.398 175.844 176.094 0.247 0.000 1.036 130 V CA -0.438 61.977 62.300 0.191 0.000 0.840 130 V CB 0.368 32.244 31.823 0.089 0.000 1.036 130 V HN 0.047 nan 8.190 nan 0.000 0.466 131 Y N 4.577 124.869 120.300 -0.012 0.000 2.411 131 Y HA 0.545 5.095 4.550 -0.000 0.000 0.333 131 Y C 1.138 177.030 175.900 -0.013 0.000 1.186 131 Y CA 0.500 58.600 58.100 -0.001 0.000 1.381 131 Y CB 1.048 39.511 38.460 0.005 0.000 1.273 131 Y HN 0.689 nan 8.280 nan 0.000 0.546 132 G N 1.968 110.839 108.800 0.118 0.000 2.671 132 G HA2 0.227 4.187 3.960 -0.000 0.000 0.275 132 G HA3 0.227 4.187 3.960 -0.000 0.000 0.275 132 G C 0.654 175.647 174.900 0.154 0.000 1.368 132 G CA -0.631 44.527 45.100 0.097 0.000 1.044 132 G HN 0.612 nan 8.290 nan 0.000 0.543 133 K N -0.119 120.381 120.400 0.166 0.000 2.002 133 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 133 K C 2.415 179.089 176.600 0.123 0.000 1.048 133 K CA 1.871 58.270 56.287 0.187 0.000 0.930 133 K CB -0.118 32.483 32.500 0.169 0.000 0.714 133 K HN 0.548 nan 8.250 nan 0.000 0.438 134 E N 0.845 121.096 120.200 0.084 0.000 2.273 134 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 134 E C 0.831 177.463 176.600 0.053 0.000 1.002 134 E CA 1.349 57.782 56.400 0.056 0.000 0.828 134 E CB -0.372 29.349 29.700 0.033 0.000 0.747 134 E HN 0.432 nan 8.360 nan 0.000 0.491 135 D N -0.294 120.140 120.400 0.057 0.000 2.349 135 D HA 0.131 4.771 4.640 -0.000 0.000 0.215 135 D C 1.441 177.844 176.300 0.171 0.000 1.016 135 D CA 0.449 54.469 54.000 0.035 0.000 0.870 135 D CB 0.239 40.969 40.800 -0.116 0.000 0.917 135 D HN 0.316 nan 8.370 nan 0.000 0.524 136 M N -0.379 119.330 119.600 0.182 0.000 2.249 136 M HA 0.090 4.570 4.480 -0.000 0.000 0.318 136 M C 0.023 176.405 176.300 0.136 0.000 0.930 136 M CA -0.260 55.160 55.300 0.201 0.000 1.080 136 M CB 1.226 33.966 32.600 0.232 0.000 1.797 136 M HN -0.164 nan 8.290 nan 0.000 0.619 137 L N 0.625 121.911 121.223 0.106 0.000 2.473 137 L HA -0.072 4.268 4.340 -0.000 0.000 0.280 137 L C 1.717 178.658 176.870 0.117 0.000 1.266 137 L CA 0.645 55.529 54.840 0.073 0.000 0.824 137 L CB 0.136 42.226 42.059 0.053 0.000 1.091 137 L HN 0.151 nan 8.230 nan 0.000 0.534 138 V N -2.920 117.060 119.914 0.110 0.000 3.129 138 V HA -0.023 4.097 4.120 -0.000 0.000 0.259 138 V C 1.241 177.444 176.094 0.182 0.000 1.116 138 V CA 1.016 63.441 62.300 0.209 0.000 1.127 138 V CB -0.588 31.340 31.823 0.174 0.000 0.742 138 V HN 0.783 nan 8.190 nan 0.000 0.474 139 D N 0.784 121.248 120.400 0.107 0.000 2.312 139 D HA 0.050 4.690 4.640 -0.000 0.000 0.211 139 D C 1.173 177.517 176.300 0.074 0.000 0.964 139 D CA 0.725 54.768 54.000 0.072 0.000 0.877 139 D CB 0.423 41.251 40.800 0.045 0.000 0.924 139 D HN 0.461 nan 8.370 nan 0.000 0.515 140 V N 0.178 120.158 119.914 0.110 0.000 3.546 140 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 140 V C 1.059 177.219 176.094 0.109 0.000 1.082 140 V CA 0.042 62.407 62.300 0.109 0.000 1.086 140 V CB 2.118 34.025 31.823 0.140 0.000 1.174 140 V HN -0.069 nan 8.190 nan 0.000 0.464 141 V N 1.229 121.198 119.914 0.092 0.000 3.914 141 V HA 0.545 4.665 4.120 -0.000 0.000 0.187 141 V C 1.054 177.208 176.094 0.100 0.000 1.258 141 V CA 1.106 63.436 62.300 0.051 0.000 1.298 141 V CB 0.469 32.291 31.823 -0.002 0.000 1.453 141 V HN 0.998 nan 8.190 nan 0.000 0.553 142 G N 0.784 109.633 108.800 0.082 0.000 2.504 142 G HA2 0.456 4.415 3.960 -0.000 0.000 0.257 142 G HA3 0.456 4.415 3.960 -0.000 0.000 0.257 142 G C 0.065 175.062 174.900 0.161 0.000 1.451 142 G CA 0.569 45.728 45.100 0.099 0.000 1.059 142 G HN 0.816 nan 8.290 nan 0.000 0.550 143 T N -3.067 111.580 114.554 0.154 0.000 2.950 143 T HA 0.386 4.736 4.350 -0.000 0.000 0.288 143 T C 1.176 175.930 174.700 0.091 0.000 1.035 143 T CA -0.462 61.772 62.100 0.224 0.000 1.028 143 T CB 2.110 71.147 68.868 0.283 0.000 1.109 143 T HN 0.443 nan 8.240 nan 0.000 0.514 144 K N 0.954 121.323 120.400 -0.051 0.000 2.049 144 K HA -0.131 4.189 4.320 -0.000 0.000 0.219 144 K C -0.585 175.990 176.600 -0.042 0.000 1.056 144 K CA 2.392 58.554 56.287 -0.210 0.000 0.946 144 K CB -0.939 31.258 32.500 -0.504 0.000 0.723 144 K HN 0.597 nan 8.250 nan 0.000 0.453 145 P HA -0.129 nan 4.420 nan 0.000 0.220 145 P C 0.816 178.138 177.300 0.037 0.000 1.152 145 P CA 1.405 64.525 63.100 0.034 0.000 0.812 145 P CB 0.068 31.780 31.700 0.020 0.000 0.792 146 Q N 0.080 119.906 119.800 0.042 0.000 2.049 146 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 146 Q C 2.529 178.543 176.000 0.023 0.000 0.971 146 Q CA 1.225 57.046 55.803 0.030 0.000 0.833 146 Q CB -0.260 28.496 28.738 0.029 0.000 0.896 146 Q HN 0.299 nan 8.270 nan 0.000 0.434 147 R N 0.424 120.938 120.500 0.022 0.000 2.115 147 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 147 R C 2.291 178.599 176.300 0.013 0.000 1.111 147 R CA 0.901 57.009 56.100 0.014 0.000 0.976 147 R CB -0.242 30.064 30.300 0.011 0.000 0.870 147 R HN 0.148 nan 8.270 nan 0.000 0.445 148 R N 1.600 122.110 120.500 0.016 0.000 2.088 148 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 148 R C 1.990 178.310 176.300 0.033 0.000 1.136 148 R CA 1.952 58.066 56.100 0.024 0.000 0.926 148 R CB -0.047 30.275 30.300 0.037 0.000 0.837 148 R HN 0.262 nan 8.270 nan 0.000 0.429 149 E N -0.253 119.974 120.200 0.044 0.000 2.051 149 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 149 E C 1.777 178.394 176.600 0.027 0.000 0.991 149 E CA 1.102 57.529 56.400 0.045 0.000 0.799 149 E CB -0.183 29.551 29.700 0.056 0.000 0.748 149 E HN 0.491 nan 8.360 nan 0.000 0.449 150 A N 1.093 123.926 122.820 0.021 0.000 2.259 150 A HA -0.169 4.151 4.320 -0.000 0.000 0.212 150 A C 1.867 179.456 177.584 0.010 0.000 1.178 150 A CA 1.120 53.164 52.037 0.012 0.000 0.734 150 A CB -0.229 18.775 19.000 0.006 0.000 0.774 150 A HN -0.039 nan 8.150 nan 0.000 0.481 151 K N 0.651 121.058 120.400 0.012 0.000 2.044 151 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 151 K C 2.258 178.863 176.600 0.009 0.000 1.045 151 K CA 1.469 57.761 56.287 0.009 0.000 0.951 151 K CB -0.205 32.301 32.500 0.010 0.000 0.738 151 K HN 0.594 nan 8.250 nan 0.000 0.443 152 R N -0.932 119.575 120.500 0.011 0.000 2.119 152 R HA 0.027 4.367 4.340 -0.000 0.000 0.222 152 R C 1.624 177.929 176.300 0.008 0.000 1.088 152 R CA 1.554 57.660 56.100 0.009 0.000 0.984 152 R CB -0.895 29.412 30.300 0.011 0.000 0.884 152 R HN -0.057 nan 8.270 nan 0.000 0.447 153 T N 0.574 115.134 114.554 0.010 0.000 2.737 153 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 153 T C 1.368 176.071 174.700 0.005 0.000 1.040 153 T CA 2.016 64.121 62.100 0.008 0.000 1.142 153 T CB -0.655 68.219 68.868 0.010 0.000 0.861 153 T HN 0.727 nan 8.240 nan 0.000 0.456 154 G N 0.873 109.676 108.800 0.004 0.000 2.168 154 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 154 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 154 G C 0.035 174.934 174.900 -0.001 0.000 0.997 154 G CA 0.550 45.651 45.100 0.001 0.000 0.708 154 G HN 0.547 nan 8.290 nan 0.000 0.520 155 K N 0.498 120.897 120.400 -0.001 0.000 2.426 155 K HA 0.633 4.953 4.320 -0.000 0.000 0.254 155 K C -2.074 174.522 176.600 -0.007 0.000 0.936 155 K CA -2.064 54.221 56.287 -0.004 0.000 0.801 155 K CB 1.682 34.181 32.500 -0.003 0.000 1.139 155 K HN -0.002 nan 8.250 nan 0.000 0.424 156 P HA -0.115 nan 4.420 nan 0.000 0.272 156 P C -0.976 176.311 177.300 -0.023 0.000 1.225 156 P CA -0.395 62.695 63.100 -0.017 0.000 0.800 156 P CB 0.278 31.965 31.700 -0.022 0.000 0.894 157 V N -1.525 118.371 119.914 -0.030 0.000 2.348 157 V HA 0.350 4.470 4.120 -0.000 0.000 0.270 157 V C 0.023 176.075 176.094 -0.069 0.000 1.037 157 V CA -0.489 61.787 62.300 -0.040 0.000 0.872 157 V CB 0.533 32.337 31.823 -0.032 0.000 1.002 157 V HN 0.280 nan 8.190 nan 0.000 0.464 158 K N 4.440 124.796 120.400 -0.073 0.000 2.266 158 K HA 0.495 4.815 4.320 -0.000 0.000 0.274 158 K C -0.385 176.124 176.600 -0.150 0.000 1.090 158 K CA -0.579 55.648 56.287 -0.101 0.000 0.925 158 K CB 1.632 34.090 32.500 -0.070 0.000 1.225 158 K HN 0.784 nan 8.250 nan 0.000 0.458 159 V N 0.777 120.545 119.914 -0.244 0.000 2.521 159 V HA 0.119 4.239 4.120 -0.000 0.000 0.286 159 V C 1.375 177.204 176.094 -0.441 0.000 1.034 159 V CA -0.573 61.476 62.300 -0.419 0.000 1.045 159 V CB 0.861 32.257 31.823 -0.713 0.000 0.974 159 V HN 0.902 nan 8.190 nan 0.000 0.480 160 G N 4.017 112.621 108.800 -0.327 0.000 3.229 160 G HA2 0.181 4.141 3.960 -0.000 0.000 0.214 160 G HA3 0.181 4.141 3.960 -0.000 0.000 0.214 160 G C 0.106 175.027 174.900 0.035 0.000 1.256 160 G CA 0.565 45.592 45.100 -0.122 0.000 1.042 160 G HN 1.033 nan 8.290 nan 0.000 0.497 161 Y N -2.501 117.812 120.300 0.021 0.000 2.677 161 Y HA 0.750 5.300 4.550 0.000 0.000 0.334 161 Y C -0.821 175.083 175.900 0.008 0.000 1.154 161 Y CA -2.416 55.730 58.100 0.076 0.000 1.070 161 Y CB 1.301 39.882 38.460 0.202 0.000 1.294 161 Y HN 0.435 nan 8.280 nan 0.000 0.475 162 V N -0.657 119.420 119.914 0.271 0.000 3.000 162 V HA 0.875 4.995 4.120 -0.000 0.000 0.300 162 V C -1.194 174.901 176.094 0.001 0.000 1.251 162 V CA -0.552 61.816 62.300 0.113 0.000 0.972 162 V CB 0.804 32.633 31.823 0.011 0.000 1.065 162 V HN 1.496 nan 8.190 nan 0.000 0.431 163 V N -0.089 119.781 119.914 -0.074 0.000 3.074 163 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 163 V C -1.877 174.107 176.094 -0.184 0.000 1.117 163 V CA -1.522 60.644 62.300 -0.224 0.000 1.014 163 V CB 1.897 33.457 31.823 -0.438 0.000 1.057 163 V HN 0.663 nan 8.190 nan 0.000 0.438 164 P HA 0.043 nan 4.420 nan 0.000 0.223 164 P C -0.475 176.728 177.300 -0.161 0.000 1.151 164 P CA 1.557 64.483 63.100 -0.291 0.000 0.787 164 P CB -0.149 31.263 31.700 -0.480 0.000 0.788 165 Y N -3.932 116.380 120.300 0.020 0.000 2.841 165 Y HA 0.350 4.900 4.550 -0.000 0.000 0.373 165 Y C -1.034 174.937 175.900 0.119 0.000 1.170 165 Y CA -2.598 55.539 58.100 0.062 0.000 1.196 165 Y CB -0.077 38.419 38.460 0.060 0.000 1.433 165 Y HN -0.186 nan 8.280 nan 0.000 0.479 166 V N 0.471 120.673 119.914 0.480 0.000 2.649 166 V HA 0.580 4.700 4.120 -0.000 0.000 0.292 166 V C 0.547 176.934 176.094 0.488 0.000 1.055 166 V CA -0.973 61.626 62.300 0.499 0.000 1.023 166 V CB 0.886 32.936 31.823 0.379 0.000 0.992 166 V HN 0.878 nan 8.190 nan 0.000 0.480 167 R N 3.880 124.666 120.500 0.476 0.000 2.734 167 R HA 0.158 4.498 4.340 -0.000 0.000 0.266 167 R C -1.549 174.846 176.300 0.159 0.000 1.044 167 R CA -0.746 55.543 56.100 0.315 0.000 1.128 167 R CB 0.295 30.725 30.300 0.216 0.000 1.010 167 R HN 0.591 nan 8.270 nan 0.000 0.461 168 P HA -0.162 nan 4.420 nan 0.000 0.214 168 P C 0.513 177.831 177.300 0.031 0.000 1.163 168 P CA 1.243 64.363 63.100 0.033 0.000 0.883 168 P CB 0.244 31.946 31.700 0.004 0.000 0.788 169 E N -0.312 119.896 120.200 0.014 0.000 2.114 169 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 169 E C 1.630 178.210 176.600 -0.033 0.000 1.008 169 E CA 1.037 57.425 56.400 -0.019 0.000 0.810 169 E CB -1.205 28.466 29.700 -0.048 0.000 0.739 169 E HN 0.239 nan 8.360 nan 0.000 0.456 170 L N 1.142 122.348 121.223 -0.029 0.000 2.693 170 L HA 0.037 4.377 4.340 -0.000 0.000 0.242 170 L C 0.397 177.307 176.870 0.066 0.000 1.157 170 L CA -0.333 54.481 54.840 -0.043 0.000 0.929 170 L CB -0.320 41.671 42.059 -0.114 0.000 1.103 170 L HN 0.028 nan 8.230 nan 0.000 0.430 171 E N 0.827 121.064 120.200 0.063 0.000 2.820 171 E HA 0.074 4.424 4.350 -0.000 0.000 0.251 171 E C 1.120 177.776 176.600 0.094 0.000 0.944 171 E CA 1.294 57.744 56.400 0.083 0.000 0.955 171 E CB 0.096 29.828 29.700 0.054 0.000 0.904 171 E HN 0.364 nan 8.360 nan 0.000 0.513 172 G N 3.716 112.591 108.800 0.126 0.000 2.278 172 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.210 172 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.210 172 G C -0.081 174.934 174.900 0.191 0.000 1.000 172 G CA -0.232 44.942 45.100 0.122 0.000 0.635 172 G HN 0.505 nan 8.290 nan 0.000 0.495 173 F N 3.021 123.001 119.950 0.051 0.000 2.506 173 F HA 0.688 5.215 4.527 -0.000 0.000 0.371 173 F C 0.682 176.548 175.800 0.109 0.000 1.078 173 F CA -0.707 57.336 58.000 0.073 0.000 1.195 173 F CB 0.778 39.817 39.000 0.065 0.000 1.099 173 F HN -0.004 nan 8.300 nan 0.000 0.548 174 K N 4.230 124.427 120.400 -0.339 0.000 2.218 174 K HA 0.756 5.076 4.320 -0.000 0.000 0.276 174 K C -0.748 175.563 176.600 -0.481 0.000 1.022 174 K CA 0.026 56.140 56.287 -0.288 0.000 0.946 174 K CB 1.035 33.421 32.500 -0.190 0.000 1.000 174 K HN 0.784 nan 8.250 nan 0.000 0.468 175 A N 3.151 125.863 122.820 -0.181 0.000 2.522 175 A HA 0.383 4.703 4.320 -0.000 0.000 0.291 175 A C -2.740 174.846 177.584 0.003 0.000 1.039 175 A CA -1.159 50.836 52.037 -0.070 0.000 0.643 175 A CB 0.681 19.761 19.000 0.134 0.000 1.310 175 A HN 0.592 nan 8.150 nan 0.000 0.436 176 P HA 0.098 nan 4.420 nan 0.000 0.249 176 P C 0.925 178.245 177.300 0.032 0.000 1.737 176 P CA 0.693 63.790 63.100 -0.006 0.000 1.128 176 P CB -0.432 31.236 31.700 -0.054 0.000 1.942 177 T N -1.424 113.156 114.554 0.044 0.000 3.007 177 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 177 T C 1.462 176.185 174.700 0.038 0.000 1.107 177 T CA 0.656 62.793 62.100 0.062 0.000 1.118 177 T CB -0.371 68.549 68.868 0.086 0.000 0.889 177 T HN 0.050 nan 8.240 nan 0.000 0.506 178 E N 1.985 122.195 120.200 0.018 0.000 2.200 178 E HA -0.023 4.327 4.350 -0.000 0.000 0.211 178 E C 1.619 178.221 176.600 0.003 0.000 1.048 178 E CA 1.172 57.576 56.400 0.007 0.000 0.851 178 E CB -1.439 28.256 29.700 -0.008 0.000 0.747 178 E HN 0.832 nan 8.360 nan 0.000 0.462 179 G N 0.000 108.793 108.800 -0.012 0.000 5.446 179 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 179 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925