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 1a4x_1_A DATA FIRST_RESID 4 DATA SEQUENCE KAVILDEQAI RRALTRIAHE MIERNKGMNN CILVGIKTRG IYLAKRLAER DATA SEQUENCE IEQIEGNPVT VGEIDITLYR XXXXXXXXXX EPLVKGADIP VDITDQKVIL DATA SEQUENCE VDDVLYTGRT VRAGMDALVD VGRPSSIQLA VLVDRGHREL PIRADYIGKN DATA SEQUENCE IPTSKSEKVM VQLDEVDQND LVAIYEN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.483 176.600 -0.196 0.000 0.988 4 K CA 0.000 56.155 56.287 -0.221 0.000 0.838 4 K CB 0.000 32.416 32.500 -0.141 0.000 1.064 5 A N 2.344 124.997 122.820 -0.279 0.000 2.540 5 A HA 0.522 4.842 4.320 -0.000 0.000 0.297 5 A C -1.502 175.973 177.584 -0.183 0.000 1.056 5 A CA -0.654 51.280 52.037 -0.171 0.000 0.700 5 A CB 1.767 20.694 19.000 -0.122 0.000 1.280 5 A HN 0.268 nan 8.150 nan 0.000 0.398 6 V N 3.729 123.572 119.914 -0.119 0.000 2.461 6 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 6 V C 1.195 177.247 176.094 -0.070 0.000 1.047 6 V CA 0.498 62.742 62.300 -0.093 0.000 0.955 6 V CB 0.732 32.519 31.823 -0.061 0.000 0.988 6 V HN 0.831 nan 8.190 nan 0.000 0.471 7 I N 2.340 122.872 120.570 -0.063 0.000 3.939 7 I HA 0.394 4.564 4.170 -0.000 0.000 0.313 7 I C -0.036 176.066 176.117 -0.026 0.000 1.274 7 I CA 0.495 61.770 61.300 -0.042 0.000 1.301 7 I CB 0.347 38.322 38.000 -0.042 0.000 1.105 7 I HN 0.332 nan 8.210 nan 0.000 0.427 8 L N 2.418 123.627 121.223 -0.023 0.000 2.431 8 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 8 L C -1.097 175.766 176.870 -0.011 0.000 0.978 8 L CA -0.420 54.413 54.840 -0.011 0.000 0.822 8 L CB 1.967 44.025 42.059 -0.002 0.000 1.310 8 L HN 0.160 nan 8.230 nan 0.000 0.409 9 D N 0.130 120.525 120.400 -0.008 0.000 2.569 9 D HA 0.171 4.811 4.640 -0.000 0.000 0.266 9 D C 0.768 177.066 176.300 -0.003 0.000 1.164 9 D CA -0.644 53.352 54.000 -0.008 0.000 1.071 9 D CB 0.580 41.375 40.800 -0.009 0.000 1.183 9 D HN 0.610 nan 8.370 nan 0.000 0.613 10 E N -0.722 119.476 120.200 -0.004 0.000 2.097 10 E HA -0.353 3.997 4.350 -0.000 0.000 0.196 10 E C 1.783 178.384 176.600 0.001 0.000 1.000 10 E CA 1.609 58.008 56.400 -0.002 0.000 0.804 10 E CB 0.040 29.737 29.700 -0.005 0.000 0.740 10 E HN 0.569 nan 8.360 nan 0.000 0.454 11 Q N -0.125 119.675 119.800 0.001 0.000 2.050 11 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 11 Q C 2.117 178.121 176.000 0.007 0.000 0.980 11 Q CA 1.587 57.392 55.803 0.004 0.000 0.840 11 Q CB -0.256 28.484 28.738 0.002 0.000 0.898 11 Q HN 0.354 nan 8.270 nan 0.000 0.424 12 A N 0.838 123.661 122.820 0.005 0.000 1.908 12 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 12 A C 2.018 179.610 177.584 0.013 0.000 1.181 12 A CA 1.524 53.566 52.037 0.008 0.000 0.627 12 A CB -0.745 18.258 19.000 0.004 0.000 0.818 12 A HN 0.517 nan 8.150 nan 0.000 0.445 13 I N -1.289 119.288 120.570 0.012 0.000 2.179 13 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 13 I C 2.740 178.868 176.117 0.018 0.000 1.088 13 I CA 1.676 62.986 61.300 0.016 0.000 1.357 13 I CB -0.324 37.684 38.000 0.013 0.000 1.051 13 I HN 0.367 nan 8.210 nan 0.000 0.409 14 R N 1.010 121.519 120.500 0.015 0.000 2.081 14 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 14 R C 2.488 178.804 176.300 0.026 0.000 1.131 14 R CA 1.513 57.624 56.100 0.017 0.000 0.960 14 R CB -0.079 30.229 30.300 0.013 0.000 0.856 14 R HN 0.262 nan 8.270 nan 0.000 0.436 15 R N -0.332 120.184 120.500 0.026 0.000 2.075 15 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 15 R C 2.353 178.678 176.300 0.042 0.000 1.126 15 R CA 1.361 57.480 56.100 0.033 0.000 0.963 15 R CB -0.331 29.984 30.300 0.024 0.000 0.858 15 R HN 0.254 nan 8.270 nan 0.000 0.435 16 A N 1.223 124.064 122.820 0.036 0.000 1.908 16 A HA -0.144 4.175 4.320 -0.000 0.000 0.218 16 A C 2.168 179.780 177.584 0.046 0.000 1.181 16 A CA 1.239 53.301 52.037 0.042 0.000 0.627 16 A CB -0.558 18.464 19.000 0.037 0.000 0.818 16 A HN 0.182 nan 8.150 nan 0.000 0.445 17 L N -0.925 120.319 121.223 0.035 0.000 2.056 17 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 17 L C 2.758 179.642 176.870 0.024 0.000 1.078 17 L CA 1.696 56.550 54.840 0.023 0.000 0.749 17 L CB -0.905 41.163 42.059 0.014 0.000 0.901 17 L HN 0.338 nan 8.230 nan 0.000 0.433 18 T N -0.929 113.654 114.554 0.048 0.000 2.788 18 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 18 T C 2.057 176.858 174.700 0.169 0.000 1.044 18 T CA 1.201 63.353 62.100 0.087 0.000 1.139 18 T CB -0.153 68.785 68.868 0.117 0.000 0.867 18 T HN 0.210 nan 8.240 nan 0.000 0.454 19 R N 0.239 120.822 120.500 0.138 0.000 2.075 19 R HA 0.061 4.401 4.340 -0.000 0.000 0.232 19 R C 2.351 178.731 176.300 0.133 0.000 1.126 19 R CA 1.120 57.309 56.100 0.147 0.000 0.963 19 R CB -0.330 30.026 30.300 0.093 0.000 0.858 19 R HN 0.394 nan 8.270 nan 0.000 0.435 20 I N 0.085 120.703 120.570 0.081 0.000 2.202 20 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 20 I C 2.482 178.574 176.117 -0.042 0.000 1.091 20 I CA 1.178 62.505 61.300 0.045 0.000 1.368 20 I CB -0.396 37.609 38.000 0.008 0.000 1.058 20 I HN 0.255 nan 8.210 nan 0.000 0.410 21 A N 0.382 123.157 122.820 -0.075 0.000 1.865 21 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 21 A C 2.260 179.728 177.584 -0.192 0.000 1.191 21 A CA 1.745 53.685 52.037 -0.162 0.000 0.623 21 A CB -1.023 17.857 19.000 -0.199 0.000 0.826 21 A HN 0.414 nan 8.150 nan 0.000 0.444 22 H N -0.285 118.784 119.070 -0.001 0.000 2.319 22 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 22 H C 2.112 177.462 175.328 0.037 0.000 1.092 22 H CA 1.895 57.952 56.048 0.015 0.000 1.302 22 H CB -0.345 29.430 29.762 0.021 0.000 1.373 22 H HN 0.691 nan 8.280 nan 0.000 0.497 23 E N 0.141 120.444 120.200 0.171 0.000 2.118 23 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 23 E C 2.333 179.053 176.600 0.199 0.000 0.992 23 E CA 0.874 57.398 56.400 0.208 0.000 0.804 23 E CB -0.063 29.822 29.700 0.308 0.000 0.741 23 E HN 0.426 nan 8.360 nan 0.000 0.458 24 M N 0.114 119.722 119.600 0.014 0.000 2.132 24 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 24 M C 2.301 178.593 176.300 -0.012 0.000 1.065 24 M CA 1.312 56.548 55.300 -0.106 0.000 1.122 24 M CB -0.206 32.221 32.600 -0.288 0.000 1.365 24 M HN 0.114 nan 8.290 nan 0.000 0.411 25 I N 0.122 120.681 120.570 -0.018 0.000 2.252 25 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 25 I C 2.117 178.260 176.117 0.042 0.000 1.102 25 I CA 1.422 62.721 61.300 -0.002 0.000 1.385 25 I CB -0.274 37.710 38.000 -0.026 0.000 1.064 25 I HN 0.316 nan 8.210 nan 0.000 0.414 26 E N 0.397 120.641 120.200 0.075 0.000 2.106 26 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 26 E C 2.136 178.781 176.600 0.076 0.000 0.984 26 E CA 0.853 57.300 56.400 0.079 0.000 0.806 26 E CB 0.033 29.790 29.700 0.095 0.000 0.750 26 E HN 0.421 nan 8.360 nan 0.000 0.458 27 R N 0.138 120.701 120.500 0.104 0.000 2.280 27 R HA 0.108 4.448 4.340 -0.000 0.000 0.195 27 R C 0.247 176.600 176.300 0.088 0.000 0.935 27 R CA 0.370 56.532 56.100 0.103 0.000 1.033 27 R CB 0.221 30.613 30.300 0.154 0.000 0.964 27 R HN 0.049 nan 8.270 nan 0.000 0.489 28 N N 0.606 119.350 118.700 0.073 0.000 2.553 28 N HA 0.114 4.854 4.740 -0.000 0.000 0.298 28 N C -1.139 174.388 175.510 0.029 0.000 1.596 28 N CA -0.309 52.772 53.050 0.050 0.000 0.910 28 N CB 0.894 39.408 38.487 0.045 0.000 1.336 28 N HN -0.115 nan 8.380 nan 0.000 0.497 29 K N 0.289 120.707 120.400 0.029 0.000 3.278 29 K HA -0.247 4.073 4.320 -0.000 0.000 0.270 29 K C 0.896 177.504 176.600 0.013 0.000 0.955 29 K CA 0.538 56.837 56.287 0.020 0.000 0.723 29 K CB -1.878 30.631 32.500 0.016 0.000 1.382 29 K HN 0.592 nan 8.250 nan 0.000 0.461 30 G N 0.087 108.894 108.800 0.012 0.000 2.162 30 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 30 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 30 G C 0.526 175.420 174.900 -0.011 0.000 0.976 30 G CA 0.163 45.264 45.100 0.001 0.000 0.655 30 G HN 0.414 nan 8.290 nan 0.000 0.533 31 M N -1.673 117.921 119.600 -0.010 0.000 2.939 31 M HA -0.146 4.334 4.480 -0.000 0.000 0.202 31 M C 0.264 176.556 176.300 -0.014 0.000 0.592 31 M CA 0.990 56.279 55.300 -0.020 0.000 0.749 31 M CB -2.486 30.089 32.600 -0.041 0.000 2.692 31 M HN 0.511 nan 8.290 nan 0.000 0.382 32 N N 2.853 121.549 118.700 -0.007 0.000 2.440 32 N HA 0.180 4.920 4.740 -0.000 0.000 0.265 32 N C 0.983 176.491 175.510 -0.003 0.000 1.239 32 N CA 0.456 53.503 53.050 -0.005 0.000 0.909 32 N CB 0.182 38.669 38.487 -0.001 0.000 1.066 32 N HN 0.254 nan 8.380 nan 0.000 0.474 33 N N -0.798 117.899 118.700 -0.005 0.000 2.850 33 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 33 N C -1.058 174.450 175.510 -0.005 0.000 1.060 33 N CA 0.595 53.643 53.050 -0.004 0.000 0.825 33 N CB -1.582 36.905 38.487 -0.001 0.000 1.132 33 N HN 0.422 nan 8.380 nan 0.000 0.564 34 C N 1.240 120.535 119.300 -0.009 0.000 2.355 34 C HA 0.687 5.147 4.460 -0.000 0.000 0.332 34 C C 0.994 175.972 174.990 -0.019 0.000 1.255 34 C CA -0.787 58.224 59.018 -0.011 0.000 1.792 34 C CB 0.804 28.535 27.740 -0.015 0.000 2.300 34 C HN 0.180 nan 8.230 nan 0.000 0.515 35 I N 3.523 124.084 120.570 -0.016 0.000 2.378 35 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 35 I C -0.340 175.762 176.117 -0.025 0.000 0.992 35 I CA -0.226 61.062 61.300 -0.019 0.000 1.154 35 I CB 0.893 38.885 38.000 -0.013 0.000 1.315 35 I HN 0.404 nan 8.210 nan 0.000 0.448 36 L N 6.829 128.032 121.223 -0.032 0.000 2.276 36 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 36 L C -0.628 176.225 176.870 -0.028 0.000 1.061 36 L CA -0.708 54.109 54.840 -0.038 0.000 0.807 36 L CB 1.414 43.444 42.059 -0.048 0.000 1.177 36 L HN 0.312 nan 8.230 nan 0.000 0.429 37 V N 2.630 122.531 119.914 -0.023 0.000 2.409 37 V HA 0.419 4.539 4.120 -0.000 0.000 0.290 37 V C 0.592 176.674 176.094 -0.020 0.000 1.017 37 V CA -0.633 61.655 62.300 -0.021 0.000 0.841 37 V CB 1.524 33.339 31.823 -0.014 0.000 1.003 37 V HN 0.878 nan 8.190 nan 0.000 0.426 38 G N 5.001 113.783 108.800 -0.031 0.000 2.467 38 G HA2 0.667 4.626 3.960 -0.000 0.000 0.257 38 G HA3 0.667 4.626 3.960 -0.000 0.000 0.257 38 G C -0.460 174.423 174.900 -0.029 0.000 1.227 38 G CA -0.354 44.727 45.100 -0.032 0.000 0.835 38 G HN 0.874 nan 8.290 nan 0.000 0.556 39 I N -1.533 119.029 120.570 -0.014 0.000 2.608 39 I HA 0.775 4.945 4.170 -0.000 0.000 0.295 39 I C -0.404 175.713 176.117 -0.001 0.000 1.049 39 I CA -1.244 60.052 61.300 -0.007 0.000 1.063 39 I CB 2.133 40.139 38.000 0.009 0.000 1.248 39 I HN 0.610 nan 8.210 nan 0.000 0.424 40 K N 2.195 122.592 120.400 -0.004 0.000 5.169 40 K HA -0.135 4.185 4.320 -0.000 0.000 0.628 40 K C 0.646 177.232 176.600 -0.023 0.000 2.572 40 K CA 0.589 56.880 56.287 0.006 0.000 1.957 40 K CB -0.686 31.835 32.500 0.035 0.000 2.585 40 K HN 0.918 nan 8.250 nan 0.000 0.224 41 T N 1.390 115.936 114.554 -0.013 0.000 2.607 41 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 41 T C 1.640 176.325 174.700 -0.026 0.000 1.049 41 T CA 2.047 64.121 62.100 -0.042 0.000 1.162 41 T CB -0.161 68.737 68.868 0.050 0.000 0.863 41 T HN 0.459 nan 8.240 nan 0.000 0.424 42 R N 0.511 121.073 120.500 0.104 0.000 2.235 42 R HA 0.100 4.440 4.340 -0.000 0.000 0.213 42 R C 2.802 179.166 176.300 0.108 0.000 1.059 42 R CA 0.724 56.938 56.100 0.190 0.000 0.997 42 R CB -0.402 29.999 30.300 0.167 0.000 0.884 42 R HN 0.443 nan 8.270 nan 0.000 0.462 43 G N 1.195 110.020 108.800 0.041 0.000 2.408 43 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 43 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 43 G C 1.403 176.295 174.900 -0.013 0.000 1.150 43 G CA 0.350 45.464 45.100 0.023 0.000 0.776 43 G HN 0.143 nan 8.290 nan 0.000 0.542 44 I N -0.522 119.995 120.570 -0.087 0.000 2.226 44 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 44 I C 2.399 178.433 176.117 -0.139 0.000 1.100 44 I CA 0.866 62.068 61.300 -0.164 0.000 1.374 44 I CB -0.194 37.629 38.000 -0.295 0.000 1.057 44 I HN 0.090 nan 8.210 nan 0.000 0.413 45 Y N 0.634 120.936 120.300 0.004 0.000 2.200 45 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 45 Y C 2.363 178.261 175.900 -0.002 0.000 1.137 45 Y CA 1.106 59.207 58.100 0.002 0.000 1.163 45 Y CB -0.764 37.700 38.460 0.005 0.000 0.988 45 Y HN 0.054 nan 8.280 nan 0.000 0.518 46 L N -0.919 120.394 121.223 0.150 0.000 2.046 46 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 46 L C 2.670 179.563 176.870 0.038 0.000 1.077 46 L CA 1.152 56.038 54.840 0.078 0.000 0.747 46 L CB -0.946 41.149 42.059 0.060 0.000 0.896 46 L HN 0.201 nan 8.230 nan 0.000 0.432 47 A N 0.250 123.083 122.820 0.020 0.000 1.908 47 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 47 A C 2.337 179.921 177.584 -0.001 0.000 1.181 47 A CA 1.872 53.904 52.037 -0.008 0.000 0.627 47 A CB -0.370 18.617 19.000 -0.022 0.000 0.818 47 A HN 0.338 nan 8.150 nan 0.000 0.445 48 K N -0.774 119.641 120.400 0.025 0.000 2.057 48 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 48 K C 2.335 178.953 176.600 0.030 0.000 1.050 48 K CA 1.323 57.631 56.287 0.035 0.000 0.935 48 K CB -0.168 32.379 32.500 0.078 0.000 0.715 48 K HN 0.397 nan 8.250 nan 0.000 0.439 49 R N 0.703 121.228 120.500 0.041 0.000 2.081 49 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 49 R C 2.348 178.645 176.300 -0.005 0.000 1.131 49 R CA 1.176 57.289 56.100 0.021 0.000 0.960 49 R CB -0.402 29.914 30.300 0.027 0.000 0.856 49 R HN 0.143 nan 8.270 nan 0.000 0.436 50 L N 0.122 121.336 121.223 -0.016 0.000 2.046 50 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 50 L C 2.706 179.544 176.870 -0.053 0.000 1.077 50 L CA 1.234 56.047 54.840 -0.047 0.000 0.747 50 L CB -0.591 41.428 42.059 -0.065 0.000 0.896 50 L HN 0.242 nan 8.230 nan 0.000 0.432 51 A N -0.277 122.520 122.820 -0.039 0.000 1.940 51 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 51 A C 2.267 179.831 177.584 -0.032 0.000 1.176 51 A CA 2.014 54.029 52.037 -0.037 0.000 0.631 51 A CB -0.514 18.471 19.000 -0.025 0.000 0.814 51 A HN 0.487 nan 8.150 nan 0.000 0.446 52 E N -0.523 119.664 120.200 -0.022 0.000 2.047 52 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 52 E C 2.316 178.899 176.600 -0.030 0.000 0.987 52 E CA 0.967 57.356 56.400 -0.018 0.000 0.799 52 E CB -0.088 29.608 29.700 -0.006 0.000 0.752 52 E HN 0.579 nan 8.360 nan 0.000 0.449 53 R N 0.086 120.561 120.500 -0.040 0.000 2.081 53 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 53 R C 2.474 178.723 176.300 -0.085 0.000 1.131 53 R CA 1.515 57.580 56.100 -0.059 0.000 0.960 53 R CB -0.261 29.997 30.300 -0.070 0.000 0.856 53 R HN 0.295 nan 8.270 nan 0.000 0.436 54 I N 0.315 120.831 120.570 -0.091 0.000 2.286 54 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 54 I C 2.526 178.605 176.117 -0.064 0.000 1.115 54 I CA 1.249 62.490 61.300 -0.098 0.000 1.392 54 I CB -0.265 37.681 38.000 -0.091 0.000 1.065 54 I HN 0.291 nan 8.210 nan 0.000 0.418 55 E N 1.347 121.519 120.200 -0.046 0.000 2.047 55 E HA -0.285 4.065 4.350 -0.000 0.000 0.191 55 E C 2.178 178.762 176.600 -0.026 0.000 0.987 55 E CA 1.191 57.572 56.400 -0.031 0.000 0.799 55 E CB -0.068 29.618 29.700 -0.022 0.000 0.752 55 E HN 0.605 nan 8.360 nan 0.000 0.449 56 Q N 0.003 119.787 119.800 -0.026 0.000 2.500 56 Q HA -0.107 4.233 4.340 -0.000 0.000 0.213 56 Q C 1.747 177.738 176.000 -0.016 0.000 0.974 56 Q CA 1.070 56.863 55.803 -0.017 0.000 0.918 56 Q CB 0.007 28.737 28.738 -0.013 0.000 0.980 56 Q HN 0.418 nan 8.270 nan 0.000 0.505 57 I N -0.170 120.382 120.570 -0.030 0.000 3.039 57 I HA -0.021 4.149 4.170 -0.000 0.000 0.270 57 I C 1.830 177.938 176.117 -0.014 0.000 1.150 57 I CA 0.134 61.420 61.300 -0.023 0.000 1.448 57 I CB 0.230 38.190 38.000 -0.066 0.000 1.197 57 I HN 0.049 nan 8.210 nan 0.000 0.450 58 E N 0.941 121.126 120.200 -0.024 0.000 2.318 58 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 58 E C 1.575 178.169 176.600 -0.009 0.000 0.998 58 E CA 0.787 57.178 56.400 -0.015 0.000 0.859 58 E CB 0.025 29.711 29.700 -0.022 0.000 0.812 58 E HN 0.487 nan 8.360 nan 0.000 0.492 59 G N 1.923 110.716 108.800 -0.010 0.000 2.168 59 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 59 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 59 G C 0.111 175.006 174.900 -0.008 0.000 0.997 59 G CA 0.399 45.495 45.100 -0.007 0.000 0.708 59 G HN 0.197 nan 8.290 nan 0.000 0.520 60 N N 0.418 119.111 118.700 -0.011 0.000 2.249 60 N HA 0.452 5.192 4.740 -0.000 0.000 0.296 60 N C -3.076 172.425 175.510 -0.015 0.000 1.051 60 N CA -1.257 51.786 53.050 -0.011 0.000 0.815 60 N CB 2.700 41.181 38.487 -0.011 0.000 1.487 60 N HN -0.039 nan 8.380 nan 0.000 0.475 61 P HA 0.194 nan 4.420 nan 0.000 0.274 61 P C -0.628 176.662 177.300 -0.017 0.000 1.231 61 P CA -0.310 62.781 63.100 -0.014 0.000 0.790 61 P CB 0.944 32.638 31.700 -0.010 0.000 0.951 62 V N 2.050 121.952 119.914 -0.020 0.000 2.448 62 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 62 V C 0.164 176.246 176.094 -0.021 0.000 1.025 62 V CA -0.436 61.849 62.300 -0.024 0.000 0.859 62 V CB 1.699 33.501 31.823 -0.035 0.000 0.988 62 V HN 0.505 nan 8.190 nan 0.000 0.431 63 T N 4.584 119.127 114.554 -0.019 0.000 2.870 63 T HA 0.394 4.744 4.350 -0.000 0.000 0.300 63 T C -0.109 174.578 174.700 -0.020 0.000 0.989 63 T CA -0.000 62.090 62.100 -0.017 0.000 1.139 63 T CB 0.948 69.807 68.868 -0.014 0.000 0.920 63 T HN 0.387 nan 8.240 nan 0.000 0.537 64 V N 2.624 122.526 119.914 -0.019 0.000 2.555 64 V HA 0.815 4.935 4.120 -0.000 0.000 0.302 64 V C 0.631 176.711 176.094 -0.024 0.000 1.038 64 V CA -0.598 61.688 62.300 -0.023 0.000 0.887 64 V CB 1.921 33.731 31.823 -0.021 0.000 0.991 64 V HN 1.057 nan 8.190 nan 0.000 0.434 65 G N 3.151 111.935 108.800 -0.027 0.000 2.816 65 G HA2 0.897 4.857 3.960 -0.000 0.000 0.288 65 G HA3 0.897 4.857 3.960 -0.000 0.000 0.288 65 G C -1.276 173.602 174.900 -0.036 0.000 1.334 65 G CA -0.585 44.498 45.100 -0.027 0.000 0.978 65 G HN 0.771 nan 8.290 nan 0.000 0.493 66 E N -1.408 118.771 120.200 -0.036 0.000 2.390 66 E HA 0.570 4.920 4.350 -0.000 0.000 0.280 66 E C -1.745 174.834 176.600 -0.035 0.000 0.992 66 E CA -0.891 55.482 56.400 -0.045 0.000 0.790 66 E CB 2.317 31.975 29.700 -0.069 0.000 1.248 66 E HN 0.360 nan 8.360 nan 0.000 0.447 67 I N 1.500 122.050 120.570 -0.033 0.000 2.468 67 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 67 I C -1.208 174.895 176.117 -0.024 0.000 1.039 67 I CA -0.834 60.452 61.300 -0.022 0.000 1.074 67 I CB 1.814 39.807 38.000 -0.012 0.000 1.228 67 I HN 0.505 nan 8.210 nan 0.000 0.436 68 D N 8.011 128.397 120.400 -0.024 0.000 2.428 68 D HA 0.529 5.169 4.640 -0.000 0.000 0.221 68 D C -0.542 175.753 176.300 -0.008 0.000 1.123 68 D CA 0.016 54.002 54.000 -0.023 0.000 0.869 68 D CB 0.714 41.495 40.800 -0.031 0.000 1.032 68 D HN 0.299 nan 8.370 nan 0.000 0.506 69 I N 0.812 121.382 120.570 0.001 0.000 2.797 69 I HA 0.295 4.465 4.170 -0.000 0.000 0.307 69 I C 0.723 176.852 176.117 0.020 0.000 1.033 69 I CA -0.996 60.312 61.300 0.013 0.000 1.071 69 I CB 2.201 40.214 38.000 0.021 0.000 1.255 69 I HN 0.064 nan 8.210 nan 0.000 0.445 70 T N 3.697 118.266 114.554 0.025 0.000 2.909 70 T HA 0.392 4.742 4.350 -0.000 0.000 0.286 70 T C -0.447 174.284 174.700 0.051 0.000 1.002 70 T CA -0.514 61.603 62.100 0.029 0.000 1.074 70 T CB 0.775 69.652 68.868 0.016 0.000 0.984 70 T HN 0.384 nan 8.240 nan 0.000 0.495 71 L N 5.597 126.856 121.223 0.060 0.000 2.514 71 L HA 0.252 4.592 4.340 -0.000 0.000 0.280 71 L C -0.318 176.620 176.870 0.114 0.000 1.223 71 L CA -0.221 54.678 54.840 0.098 0.000 0.864 71 L CB -0.086 42.032 42.059 0.099 0.000 1.118 71 L HN 0.709 nan 8.230 nan 0.000 0.494 72 Y N 6.416 126.730 120.300 0.023 0.000 2.802 72 Y HA 0.165 4.715 4.550 -0.000 0.000 0.333 72 Y C 0.651 176.561 175.900 0.017 0.000 1.244 72 Y CA 0.385 58.488 58.100 0.005 0.000 1.558 72 Y CB -0.187 38.258 38.460 -0.025 0.000 1.233 72 Y HN 0.867 nan 8.280 nan 0.000 0.547 85 P HA 0.205 nan 4.420 nan 0.000 0.266 85 P C -0.381 176.955 177.300 0.061 0.000 1.215 85 P CA -0.018 63.148 63.100 0.111 0.000 0.763 85 P CB 0.010 31.782 31.700 0.120 0.000 0.806 86 L N 4.647 125.893 121.223 0.040 0.000 2.292 86 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 86 L C 0.439 177.320 176.870 0.018 0.000 1.065 86 L CA -0.870 53.984 54.840 0.025 0.000 0.806 86 L CB 0.689 42.757 42.059 0.016 0.000 1.175 86 L HN 0.185 nan 8.230 nan 0.000 0.431 87 V N 3.370 123.292 119.914 0.014 0.000 2.488 87 V HA 0.187 4.306 4.120 -0.000 0.000 0.277 87 V C 1.185 177.282 176.094 0.005 0.000 1.046 87 V CA -0.176 62.129 62.300 0.009 0.000 0.986 87 V CB 0.640 32.467 31.823 0.006 0.000 0.989 87 V HN 1.013 nan 8.190 nan 0.000 0.475 88 K N 3.098 123.499 120.400 0.002 0.000 2.323 88 K HA 0.446 4.766 4.320 -0.000 0.000 0.197 88 K C 0.827 177.425 176.600 -0.003 0.000 1.043 88 K CA 0.689 56.975 56.287 -0.001 0.000 0.997 88 K CB 0.477 32.976 32.500 -0.002 0.000 0.807 88 K HN 0.940 nan 8.250 nan 0.000 0.497 89 G N -0.080 108.717 108.800 -0.004 0.000 2.356 89 G HA2 0.424 4.384 3.960 -0.000 0.000 0.300 89 G HA3 0.424 4.384 3.960 -0.000 0.000 0.300 89 G C -1.731 173.163 174.900 -0.010 0.000 1.331 89 G CA -0.492 44.604 45.100 -0.006 0.000 0.905 89 G HN 0.136 nan 8.290 nan 0.000 0.587 90 A N -1.053 121.761 122.820 -0.010 0.000 2.578 90 A HA 0.943 5.263 4.320 -0.000 0.000 0.255 90 A C -0.821 176.753 177.584 -0.016 0.000 1.251 90 A CA 0.470 52.499 52.037 -0.014 0.000 0.882 90 A CB 1.942 20.935 19.000 -0.011 0.000 1.416 90 A HN 1.577 nan 8.150 nan 0.000 0.462 91 D N -0.457 119.933 120.400 -0.018 0.000 2.732 91 D HA 0.166 4.806 4.640 -0.000 0.000 0.203 91 D C -1.819 174.470 176.300 -0.019 0.000 1.342 91 D CA -0.006 53.984 54.000 -0.018 0.000 1.190 91 D CB -0.417 40.370 40.800 -0.023 0.000 1.406 91 D HN 0.372 nan 8.370 nan 0.000 0.597 92 I N 4.158 124.719 120.570 -0.014 0.000 2.390 92 I HA 0.307 4.477 4.170 -0.000 0.000 0.283 92 I C -1.098 175.012 176.117 -0.011 0.000 1.016 92 I CA -1.817 59.474 61.300 -0.014 0.000 1.151 92 I CB 1.954 39.947 38.000 -0.012 0.000 1.293 92 I HN 0.058 nan 8.210 nan 0.000 0.458 93 P HA -0.101 nan 4.420 nan 0.000 0.229 93 P C 0.181 177.476 177.300 -0.007 0.000 1.150 93 P CA 0.950 64.044 63.100 -0.009 0.000 0.765 93 P CB -0.114 31.581 31.700 -0.009 0.000 0.783 94 V N -3.835 116.074 119.914 -0.008 0.000 3.141 94 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 94 V C -0.837 175.253 176.094 -0.005 0.000 1.157 94 V CA -1.544 60.752 62.300 -0.006 0.000 1.041 94 V CB 1.680 33.499 31.823 -0.006 0.000 1.071 94 V HN -0.274 nan 8.190 nan 0.000 0.441 95 D N 1.002 121.400 120.400 -0.004 0.000 2.325 95 D HA 0.305 4.945 4.640 -0.000 0.000 0.251 95 D C 0.951 177.249 176.300 -0.003 0.000 1.196 95 D CA -0.061 53.937 54.000 -0.003 0.000 0.866 95 D CB 1.042 41.841 40.800 -0.003 0.000 1.101 95 D HN 0.760 nan 8.370 nan 0.000 0.476 96 I N 0.546 121.114 120.570 -0.003 0.000 3.735 96 I HA 0.167 4.337 4.170 -0.000 0.000 0.310 96 I C 0.135 176.251 176.117 -0.001 0.000 1.270 96 I CA -0.378 60.920 61.300 -0.002 0.000 1.207 96 I CB -0.301 37.697 38.000 -0.003 0.000 1.013 96 I HN 0.068 nan 8.210 nan 0.000 0.452 97 T N 2.657 117.210 114.554 -0.001 0.000 2.829 97 T HA 0.005 4.355 4.350 -0.000 0.000 0.293 97 T C 0.215 174.916 174.700 0.001 0.000 0.970 97 T CA 0.796 62.896 62.100 -0.000 0.000 1.168 97 T CB 0.107 68.975 68.868 -0.000 0.000 0.911 97 T HN 0.551 nan 8.240 nan 0.000 0.535 98 D N 1.263 121.664 120.400 0.002 0.000 3.068 98 D HA -0.127 4.513 4.640 -0.000 0.000 0.218 98 D C 0.074 176.376 176.300 0.003 0.000 1.145 98 D CA 1.028 55.030 54.000 0.002 0.000 0.896 98 D CB -0.214 40.587 40.800 0.002 0.000 1.105 98 D HN 0.410 nan 8.370 nan 0.000 0.423 99 Q N -0.051 119.750 119.800 0.003 0.000 2.348 99 Q HA 0.439 4.779 4.340 -0.000 0.000 0.271 99 Q C 0.093 176.096 176.000 0.006 0.000 1.067 99 Q CA -0.581 55.224 55.803 0.003 0.000 0.839 99 Q CB 1.552 30.290 28.738 0.000 0.000 1.354 99 Q HN 0.140 nan 8.270 nan 0.000 0.447 100 K N 0.882 121.286 120.400 0.008 0.000 2.276 100 K HA 0.432 4.752 4.320 -0.000 0.000 0.283 100 K C -0.523 176.083 176.600 0.010 0.000 1.044 100 K CA -0.277 56.018 56.287 0.013 0.000 0.944 100 K CB 0.939 33.450 32.500 0.019 0.000 1.012 100 K HN 0.216 nan 8.250 nan 0.000 0.472 101 V N 4.927 124.849 119.914 0.013 0.000 2.628 101 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 101 V C -0.285 175.821 176.094 0.019 0.000 1.045 101 V CA -0.869 61.436 62.300 0.009 0.000 0.905 101 V CB 1.765 33.592 31.823 0.007 0.000 0.997 101 V HN 0.619 nan 8.190 nan 0.000 0.436 102 I N 4.893 125.467 120.570 0.008 0.000 2.439 102 I HA 0.413 4.583 4.170 -0.000 0.000 0.285 102 I C -0.591 175.530 176.117 0.006 0.000 1.021 102 I CA -0.452 60.859 61.300 0.017 0.000 1.091 102 I CB 1.768 39.753 38.000 -0.025 0.000 1.242 102 I HN 0.332 nan 8.210 nan 0.000 0.439 103 L N 6.407 127.645 121.223 0.026 0.000 2.371 103 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 103 L C -0.364 176.519 176.870 0.021 0.000 1.124 103 L CA -0.557 54.294 54.840 0.019 0.000 0.816 103 L CB 1.398 43.472 42.059 0.025 0.000 1.129 103 L HN 0.315 nan 8.230 nan 0.000 0.448 104 V N 2.036 121.956 119.914 0.010 0.000 2.409 104 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 104 V C -0.569 175.539 176.094 0.024 0.000 1.020 104 V CA -0.573 61.735 62.300 0.013 0.000 0.848 104 V CB 1.754 33.574 31.823 -0.006 0.000 0.990 104 V HN 0.632 nan 8.190 nan 0.000 0.430 105 D N 2.233 122.657 120.400 0.040 0.000 2.433 105 D HA 0.342 4.982 4.640 -0.000 0.000 0.236 105 D C 0.401 176.735 176.300 0.057 0.000 1.026 105 D CA -0.475 53.554 54.000 0.049 0.000 0.884 105 D CB 2.472 43.307 40.800 0.057 0.000 1.384 105 D HN 0.597 nan 8.370 nan 0.000 0.477 106 D N 0.899 121.337 120.400 0.063 0.000 2.149 106 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 106 D C 0.256 176.598 176.300 0.070 0.000 0.967 106 D CA 0.659 54.700 54.000 0.068 0.000 0.848 106 D CB 0.076 40.920 40.800 0.074 0.000 0.998 106 D HN 0.111 nan 8.370 nan 0.000 0.474 107 V N 1.242 121.204 119.914 0.081 0.000 2.525 107 V HA 0.274 4.394 4.120 -0.000 0.000 0.299 107 V C -0.905 175.259 176.094 0.115 0.000 1.034 107 V CA -1.051 61.301 62.300 0.088 0.000 0.863 107 V CB 2.035 33.909 31.823 0.086 0.000 0.999 107 V HN 0.119 nan 8.190 nan 0.000 0.423 108 L N 5.618 126.908 121.223 0.111 0.000 2.265 108 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 108 L C -0.423 176.573 176.870 0.209 0.000 1.058 108 L CA 0.567 55.484 54.840 0.130 0.000 0.809 108 L CB 0.688 42.801 42.059 0.090 0.000 1.179 108 L HN 0.696 nan 8.230 nan 0.000 0.429 109 Y N 2.289 122.621 120.300 0.053 0.000 2.725 109 Y HA 0.150 4.700 4.550 -0.000 0.000 0.112 109 Y C 1.801 177.730 175.900 0.049 0.000 0.888 109 Y CA 0.918 59.061 58.100 0.072 0.000 1.840 109 Y CB -0.177 38.337 38.460 0.091 0.000 1.177 109 Y HN 0.639 nan 8.280 nan 0.000 0.263 110 T N -1.254 113.140 114.554 -0.267 0.000 2.951 110 T HA 0.208 4.558 4.350 -0.000 0.000 0.268 110 T C 1.636 176.213 174.700 -0.204 0.000 1.073 110 T CA 1.623 63.500 62.100 -0.372 0.000 1.134 110 T CB -0.620 67.870 68.868 -0.629 0.000 0.884 110 T HN 1.265 nan 8.240 nan 0.000 0.479 111 G N 1.555 110.281 108.800 -0.123 0.000 2.199 111 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.254 111 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.254 111 G C 1.084 175.910 174.900 -0.124 0.000 0.982 111 G CA 0.335 45.385 45.100 -0.083 0.000 0.632 111 G HN 0.561 nan 8.290 nan 0.000 0.529 112 R N 0.103 120.462 120.500 -0.235 0.000 2.193 112 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 112 R C 2.502 178.741 176.300 -0.102 0.000 1.110 112 R CA 1.719 57.663 56.100 -0.259 0.000 0.988 112 R CB -0.350 29.575 30.300 -0.625 0.000 0.871 112 R HN 0.460 nan 8.270 nan 0.000 0.458 113 T N 0.142 114.676 114.554 -0.034 0.000 2.894 113 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 113 T C 1.988 176.694 174.700 0.010 0.000 1.043 113 T CA 0.775 62.890 62.100 0.025 0.000 1.141 113 T CB -0.021 68.885 68.868 0.063 0.000 0.873 113 T HN -0.033 nan 8.240 nan 0.000 0.449 114 V N 1.700 121.615 119.914 0.001 0.000 2.407 114 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 114 V C 2.682 178.772 176.094 -0.008 0.000 1.055 114 V CA 1.605 63.906 62.300 0.003 0.000 1.049 114 V CB -0.600 31.226 31.823 0.005 0.000 0.662 114 V HN 0.353 nan 8.190 nan 0.000 0.455 115 R N 0.033 120.518 120.500 -0.026 0.000 2.073 115 R HA -0.168 4.171 4.340 -0.000 0.000 0.234 115 R C 2.353 178.644 176.300 -0.015 0.000 1.134 115 R CA 1.710 57.794 56.100 -0.027 0.000 0.952 115 R CB -0.454 29.817 30.300 -0.049 0.000 0.850 115 R HN 0.497 nan 8.270 nan 0.000 0.433 116 A N 0.065 122.880 122.820 -0.010 0.000 1.933 116 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 116 A C 2.300 179.886 177.584 0.004 0.000 1.175 116 A CA 1.763 53.801 52.037 0.003 0.000 0.628 116 A CB -1.054 17.956 19.000 0.016 0.000 0.814 116 A HN 0.579 nan 8.150 nan 0.000 0.444 117 G N -0.815 107.988 108.800 0.005 0.000 2.408 117 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 117 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 117 G C 1.636 176.537 174.900 0.002 0.000 1.150 117 G CA 1.151 46.254 45.100 0.005 0.000 0.776 117 G HN 0.506 nan 8.290 nan 0.000 0.542 118 M N 0.532 120.133 119.600 0.001 0.000 2.086 118 M HA -0.055 4.425 4.480 -0.000 0.000 0.261 118 M C 1.956 178.256 176.300 -0.001 0.000 1.067 118 M CA 1.913 57.214 55.300 0.001 0.000 1.116 118 M CB -0.140 32.459 32.600 -0.001 0.000 1.348 118 M HN 0.045 nan 8.290 nan 0.000 0.407 119 D N 0.776 121.175 120.400 -0.002 0.000 2.104 119 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 119 D C 1.987 178.286 176.300 -0.001 0.000 0.994 119 D CA 1.799 55.798 54.000 -0.002 0.000 0.830 119 D CB -0.464 40.335 40.800 -0.002 0.000 0.959 119 D HN 0.528 nan 8.370 nan 0.000 0.452 120 A N 0.907 123.727 122.820 -0.000 0.000 1.865 120 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 120 A C 2.440 180.024 177.584 -0.001 0.000 1.191 120 A CA 1.219 53.256 52.037 -0.000 0.000 0.623 120 A CB -1.024 17.976 19.000 -0.000 0.000 0.826 120 A HN 0.236 nan 8.150 nan 0.000 0.444 121 L N -0.196 121.026 121.223 -0.001 0.000 2.081 121 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 121 L C 1.746 178.616 176.870 -0.000 0.000 1.080 121 L CA 0.977 55.816 54.840 -0.001 0.000 0.754 121 L CB -0.408 41.652 42.059 0.001 0.000 0.893 121 L HN 0.257 nan 8.230 nan 0.000 0.433 122 V N -0.872 119.041 119.914 -0.000 0.000 3.544 122 V HA -0.088 4.032 4.120 -0.000 0.000 0.304 122 V C 0.353 176.447 176.094 -0.001 0.000 1.256 122 V CA 1.119 63.419 62.300 -0.000 0.000 1.232 122 V CB -0.491 31.331 31.823 -0.001 0.000 1.065 122 V HN 0.404 nan 8.190 nan 0.000 0.423 123 D N -1.971 118.428 120.400 -0.001 0.000 2.186 123 D HA 0.082 4.722 4.640 -0.000 0.000 0.316 123 D C 1.757 178.056 176.300 -0.002 0.000 1.071 123 D CA 0.189 54.188 54.000 -0.001 0.000 0.869 123 D CB 0.674 41.474 40.800 -0.001 0.000 1.623 123 D HN 0.117 nan 8.370 nan 0.000 0.531 124 V N 0.084 119.997 119.914 -0.002 0.000 2.535 124 V HA 0.353 4.473 4.120 -0.000 0.000 0.246 124 V C 1.279 177.371 176.094 -0.002 0.000 1.045 124 V CA 1.520 63.819 62.300 -0.003 0.000 1.058 124 V CB 0.237 32.058 31.823 -0.004 0.000 0.689 124 V HN 0.238 nan 8.190 nan 0.000 0.461 125 G N -0.732 108.067 108.800 -0.002 0.000 2.749 125 G HA2 0.603 4.562 3.960 -0.000 0.000 0.300 125 G HA3 0.603 4.562 3.960 -0.000 0.000 0.300 125 G C -1.119 173.781 174.900 -0.001 0.000 1.352 125 G CA -0.885 44.214 45.100 -0.001 0.000 0.789 125 G HN 0.093 nan 8.290 nan 0.000 0.509 126 R N 1.476 121.976 120.500 -0.000 0.000 2.547 126 R HA 0.303 4.643 4.340 -0.000 0.000 0.280 126 R C -2.650 173.651 176.300 0.001 0.000 1.630 126 R CA -1.368 54.732 56.100 0.001 0.000 1.470 126 R CB 2.088 32.388 30.300 0.000 0.000 1.178 126 R HN 0.369 nan 8.270 nan 0.000 0.591 127 P HA -0.015 nan 4.420 nan 0.000 0.272 127 P C 0.563 177.865 177.300 0.005 0.000 1.223 127 P CA 0.006 63.108 63.100 0.004 0.000 0.784 127 P CB 1.265 32.968 31.700 0.005 0.000 0.923 128 S N 0.956 116.660 115.700 0.006 0.000 2.402 128 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 128 S C 0.900 175.506 174.600 0.009 0.000 1.021 128 S CA 0.859 59.063 58.200 0.007 0.000 0.974 128 S CB -0.724 62.481 63.200 0.007 0.000 0.800 128 S HN 0.789 nan 8.310 nan 0.000 0.484 129 S N -0.305 115.402 115.700 0.012 0.000 2.588 129 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 129 S C -1.393 173.219 174.600 0.020 0.000 1.157 129 S CA -1.196 57.013 58.200 0.015 0.000 0.824 129 S CB 0.942 64.153 63.200 0.019 0.000 1.126 129 S HN 0.289 nan 8.310 nan 0.000 0.464 130 I N 1.353 121.936 120.570 0.023 0.000 2.499 130 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 130 I C -0.400 175.743 176.117 0.043 0.000 1.048 130 I CA -0.494 60.823 61.300 0.029 0.000 1.062 130 I CB 2.205 40.217 38.000 0.020 0.000 1.238 130 I HN 0.674 nan 8.210 nan 0.000 0.426 131 Q N 4.152 123.993 119.800 0.069 0.000 2.418 131 Q HA 0.741 5.081 4.340 -0.000 0.000 0.276 131 Q C -1.497 174.574 176.000 0.117 0.000 1.081 131 Q CA -1.066 54.802 55.803 0.108 0.000 0.864 131 Q CB 3.085 31.946 28.738 0.204 0.000 1.384 131 Q HN 0.404 nan 8.270 nan 0.000 0.467 132 L N 0.400 121.715 121.223 0.153 0.000 2.409 132 L HA 0.769 5.109 4.340 -0.000 0.000 0.272 132 L C -1.859 175.157 176.870 0.243 0.000 0.980 132 L CA -0.273 54.650 54.840 0.139 0.000 0.826 132 L CB 1.758 43.864 42.059 0.078 0.000 1.268 132 L HN 0.683 nan 8.230 nan 0.000 0.407 133 A N 4.877 127.815 122.820 0.197 0.000 2.331 133 A HA 0.843 5.163 4.320 -0.000 0.000 0.320 133 A C -1.103 176.550 177.584 0.114 0.000 1.138 133 A CA -0.179 51.983 52.037 0.208 0.000 0.790 133 A CB 1.539 20.562 19.000 0.038 0.000 1.206 133 A HN 1.331 nan 8.150 nan 0.000 0.470 134 V N 1.631 121.614 119.914 0.115 0.000 2.841 134 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 134 V C 0.516 176.655 176.094 0.074 0.000 1.090 134 V CA -0.580 61.769 62.300 0.082 0.000 0.930 134 V CB 1.407 33.277 31.823 0.078 0.000 1.014 134 V HN 0.985 nan 8.190 nan 0.000 0.425 135 L N 4.630 125.890 121.223 0.061 0.000 2.005 135 L HA 0.290 4.630 4.340 -0.000 0.000 0.207 135 L C 0.630 177.531 176.870 0.051 0.000 1.072 135 L CA 2.146 57.018 54.840 0.054 0.000 0.744 135 L CB 0.224 42.312 42.059 0.049 0.000 0.895 135 L HN 0.636 nan 8.230 nan 0.000 0.433 136 V N 0.241 120.186 119.914 0.052 0.000 2.735 136 V HA 0.397 4.517 4.120 -0.000 0.000 0.310 136 V C -1.342 174.784 176.094 0.053 0.000 1.061 136 V CA -0.889 61.438 62.300 0.045 0.000 0.913 136 V CB 1.749 33.595 31.823 0.037 0.000 1.005 136 V HN 0.168 nan 8.190 nan 0.000 0.428 137 D N 2.976 123.404 120.400 0.046 0.000 2.481 137 D HA 0.375 5.015 4.640 -0.000 0.000 0.246 137 D C 0.649 176.974 176.300 0.041 0.000 1.109 137 D CA -0.674 53.357 54.000 0.051 0.000 0.845 137 D CB 1.619 42.443 40.800 0.040 0.000 1.160 137 D HN 0.635 nan 8.370 nan 0.000 0.534 138 R N 2.750 123.284 120.500 0.057 0.000 2.362 138 R HA 0.480 4.820 4.340 -0.000 0.000 0.227 138 R C 1.076 177.417 176.300 0.069 0.000 0.905 138 R CA 0.045 56.172 56.100 0.046 0.000 1.067 138 R CB 0.124 30.427 30.300 0.006 0.000 1.078 138 R HN 0.432 nan 8.270 nan 0.000 0.516 139 G N 1.252 110.088 108.800 0.060 0.000 2.741 139 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.222 139 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.222 139 G C -0.301 174.666 174.900 0.112 0.000 1.364 139 G CA -0.280 44.802 45.100 -0.030 0.000 0.866 139 G HN 0.549 nan 8.290 nan 0.000 0.555 140 H N -1.323 117.829 119.070 0.136 0.000 2.886 140 H HA -0.166 4.390 4.556 -0.000 0.000 0.294 140 H C 1.518 176.902 175.328 0.095 0.000 1.246 140 H CA 1.663 57.806 56.048 0.159 0.000 1.142 140 H CB -1.605 28.337 29.762 0.301 0.000 1.358 140 H HN 1.081 nan 8.280 nan 0.000 0.406 141 R N 0.862 121.416 120.500 0.090 0.000 2.784 141 R HA 0.226 4.566 4.340 -0.000 0.000 0.266 141 R C 0.414 176.698 176.300 -0.027 0.000 1.044 141 R CA 0.327 56.433 56.100 0.010 0.000 1.151 141 R CB 0.704 31.001 30.300 -0.004 0.000 1.037 141 R HN 0.380 nan 8.270 nan 0.000 0.478 142 E N 1.199 121.344 120.200 -0.092 0.000 2.641 142 E HA 0.252 4.602 4.350 -0.000 0.000 0.224 142 E C -0.445 176.098 176.600 -0.095 0.000 0.951 142 E CA -0.126 56.215 56.400 -0.098 0.000 1.102 142 E CB 0.655 30.257 29.700 -0.164 0.000 1.091 142 E HN 0.446 nan 8.360 nan 0.000 0.507 143 L N 1.233 122.405 121.223 -0.085 0.000 2.376 143 L HA 0.409 4.749 4.340 -0.000 0.000 0.258 143 L C -2.315 174.527 176.870 -0.047 0.000 1.013 143 L CA -2.223 52.575 54.840 -0.070 0.000 0.822 143 L CB 2.262 44.270 42.059 -0.085 0.000 1.388 143 L HN -0.203 nan 8.230 nan 0.000 0.413 144 P HA 0.208 nan 4.420 nan 0.000 0.228 144 P C -0.585 176.700 177.300 -0.024 0.000 1.748 144 P CA 0.342 63.426 63.100 -0.027 0.000 0.909 144 P CB -0.302 31.385 31.700 -0.023 0.000 1.882 145 I N 1.832 122.387 120.570 -0.025 0.000 2.378 145 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 145 I C 0.479 176.589 176.117 -0.011 0.000 0.992 145 I CA -0.785 60.504 61.300 -0.018 0.000 1.154 145 I CB 1.769 39.756 38.000 -0.021 0.000 1.315 145 I HN -0.136 nan 8.210 nan 0.000 0.448 146 R N 4.053 124.548 120.500 -0.009 0.000 2.807 146 R HA 0.725 5.065 4.340 -0.000 0.000 0.276 146 R C -0.817 175.481 176.300 -0.003 0.000 0.979 146 R CA -1.100 54.996 56.100 -0.008 0.000 0.928 146 R CB 1.974 32.263 30.300 -0.019 0.000 1.191 146 R HN 0.655 nan 8.270 nan 0.000 0.471 147 A N 1.040 123.861 122.820 0.003 0.000 2.354 147 A HA 0.260 4.580 4.320 -0.000 0.000 0.269 147 A C 0.228 177.788 177.584 -0.041 0.000 1.109 147 A CA -0.296 51.749 52.037 0.015 0.000 0.800 147 A CB 0.255 19.281 19.000 0.043 0.000 1.045 147 A HN 0.641 nan 8.150 nan 0.000 0.489 148 D N -0.170 120.186 120.400 -0.073 0.000 2.305 148 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 148 D C -0.792 175.134 176.300 -0.624 0.000 0.974 148 D CA 1.590 55.393 54.000 -0.328 0.000 0.871 148 D CB 0.139 40.723 40.800 -0.360 0.000 0.947 148 D HN 0.598 nan 8.370 nan 0.000 0.516 149 Y N -0.159 120.148 120.300 0.012 0.000 2.433 149 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 149 Y C -0.208 175.702 175.900 0.017 0.000 1.026 149 Y CA -0.789 57.320 58.100 0.015 0.000 1.037 149 Y CB 1.898 40.367 38.460 0.015 0.000 1.245 149 Y HN -0.328 nan 8.280 nan 0.000 0.443 150 I N 1.337 121.990 120.570 0.138 0.000 2.582 150 I HA 0.432 4.601 4.170 -0.000 0.000 0.292 150 I C 0.724 176.891 176.117 0.083 0.000 1.066 150 I CA -0.594 60.760 61.300 0.091 0.000 1.053 150 I CB 2.549 40.578 38.000 0.048 0.000 1.241 150 I HN 0.915 nan 8.210 nan 0.000 0.421 151 G N 3.883 112.725 108.800 0.070 0.000 2.408 151 G HA2 0.003 3.963 3.960 -0.000 0.000 0.213 151 G HA3 0.003 3.963 3.960 -0.000 0.000 0.213 151 G C 0.341 175.267 174.900 0.043 0.000 1.177 151 G CA 0.772 45.906 45.100 0.057 0.000 0.802 151 G HN 0.412 nan 8.290 nan 0.000 0.533 152 K N 0.026 120.448 120.400 0.037 0.000 2.535 152 K HA 0.355 4.675 4.320 -0.000 0.000 0.251 152 K C -1.618 174.996 176.600 0.023 0.000 0.942 152 K CA -0.553 55.750 56.287 0.026 0.000 0.798 152 K CB 1.120 33.632 32.500 0.020 0.000 1.267 152 K HN 0.113 nan 8.250 nan 0.000 0.434 153 N N 3.443 122.152 118.700 0.016 0.000 2.499 153 N HA 0.434 5.174 4.740 -0.000 0.000 0.281 153 N C -0.879 174.635 175.510 0.007 0.000 1.098 153 N CA -0.385 52.672 53.050 0.011 0.000 0.979 153 N CB 0.741 39.230 38.487 0.003 0.000 1.121 153 N HN 0.290 nan 8.380 nan 0.000 0.466 154 I N 3.530 124.104 120.570 0.007 0.000 2.468 154 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 154 I C -2.339 173.782 176.117 0.007 0.000 1.039 154 I CA -2.347 58.956 61.300 0.005 0.000 1.074 154 I CB 1.542 39.544 38.000 0.004 0.000 1.228 154 I HN 0.345 nan 8.210 nan 0.000 0.436 155 P HA 0.262 nan 4.420 nan 0.000 0.276 155 P C -0.367 176.958 177.300 0.041 0.000 1.235 155 P CA 0.179 63.288 63.100 0.014 0.000 0.772 155 P CB 1.035 32.740 31.700 0.008 0.000 0.871 156 T N -0.678 113.934 114.554 0.098 0.000 2.865 156 T HA 0.627 4.977 4.350 -0.000 0.000 0.294 156 T C 0.066 174.912 174.700 0.243 0.000 1.119 156 T CA -0.728 61.447 62.100 0.125 0.000 1.007 156 T CB 1.115 70.036 68.868 0.087 0.000 1.225 156 T HN 0.420 nan 8.240 nan 0.000 0.515 157 S N -0.190 115.569 115.700 0.097 0.000 2.745 157 S HA 0.464 4.934 4.470 -0.000 0.000 0.292 157 S C 0.905 175.395 174.600 -0.183 0.000 1.133 157 S CA -1.041 57.180 58.200 0.035 0.000 0.998 157 S CB 1.369 64.575 63.200 0.010 0.000 1.087 157 S HN 0.800 nan 8.310 nan 0.000 0.551 158 K N 0.742 120.966 120.400 -0.294 0.000 2.148 158 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 158 K C 2.203 178.724 176.600 -0.130 0.000 1.050 158 K CA 1.487 57.572 56.287 -0.336 0.000 0.942 158 K CB -0.356 32.020 32.500 -0.208 0.000 0.724 158 K HN 0.764 nan 8.250 nan 0.000 0.446 159 S N 0.632 116.288 115.700 -0.074 0.000 2.522 159 S HA -0.020 4.449 4.470 -0.000 0.000 0.227 159 S C 0.461 175.045 174.600 -0.027 0.000 0.986 159 S CA 0.130 58.312 58.200 -0.030 0.000 0.929 159 S CB -0.137 63.056 63.200 -0.012 0.000 0.769 159 S HN 0.203 nan 8.310 nan 0.000 0.529 160 E N 1.312 121.482 120.200 -0.049 0.000 2.373 160 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 160 E C -0.514 176.048 176.600 -0.063 0.000 1.073 160 E CA -0.105 56.278 56.400 -0.028 0.000 0.894 160 E CB 0.599 30.284 29.700 -0.024 0.000 1.008 160 E HN 0.295 nan 8.360 nan 0.000 0.420 161 K N 1.152 121.561 120.400 0.015 0.000 2.324 161 K HA 0.468 4.788 4.320 -0.000 0.000 0.253 161 K C -1.246 175.415 176.600 0.102 0.000 0.932 161 K CA -0.722 55.573 56.287 0.013 0.000 0.799 161 K CB 2.220 34.748 32.500 0.046 0.000 1.154 161 K HN 0.165 nan 8.250 nan 0.000 0.425 162 V N 3.522 123.453 119.914 0.027 0.000 2.495 162 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 162 V C -0.725 175.431 176.094 0.102 0.000 1.031 162 V CA -0.802 61.531 62.300 0.055 0.000 0.871 162 V CB 1.571 33.389 31.823 -0.009 0.000 0.988 162 V HN 0.757 nan 8.190 nan 0.000 0.432 163 M N 5.485 125.177 119.600 0.152 0.000 2.327 163 M HA 0.651 5.131 4.480 -0.000 0.000 0.298 163 M C -1.344 175.021 176.300 0.108 0.000 1.065 163 M CA -0.163 55.228 55.300 0.152 0.000 0.916 163 M CB 2.030 34.779 32.600 0.248 0.000 1.630 163 M HN 0.361 nan 8.290 nan 0.000 0.442 164 V N 4.886 124.851 119.914 0.086 0.000 2.481 164 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 164 V C -0.451 175.685 176.094 0.069 0.000 1.042 164 V CA -0.596 61.745 62.300 0.068 0.000 0.928 164 V CB 1.640 33.503 31.823 0.066 0.000 0.986 164 V HN 0.713 nan 8.190 nan 0.000 0.462 165 Q N 4.768 124.599 119.800 0.052 0.000 2.321 165 Q HA 0.630 4.970 4.340 -0.000 0.000 0.270 165 Q C -1.331 174.680 176.000 0.019 0.000 1.032 165 Q CA -0.399 55.428 55.803 0.040 0.000 0.784 165 Q CB 2.919 31.679 28.738 0.037 0.000 1.264 165 Q HN 0.589 nan 8.270 nan 0.000 0.448 166 L N 1.717 122.941 121.223 0.002 0.000 2.362 166 L HA 0.318 4.658 4.340 -0.000 0.000 0.271 166 L C 0.873 177.689 176.870 -0.090 0.000 1.002 166 L CA -0.759 54.058 54.840 -0.038 0.000 0.818 166 L CB 1.719 43.756 42.059 -0.036 0.000 1.298 166 L HN 0.612 nan 8.230 nan 0.000 0.420 167 D N -0.524 119.818 120.400 -0.098 0.000 2.350 167 D HA -0.173 4.467 4.640 -0.000 0.000 0.216 167 D C 1.108 177.306 176.300 -0.170 0.000 0.968 167 D CA 0.844 54.781 54.000 -0.105 0.000 0.894 167 D CB 0.158 40.915 40.800 -0.071 0.000 0.909 167 D HN 0.519 nan 8.370 nan 0.000 0.520 168 E N -0.550 119.465 120.200 -0.309 0.000 2.347 168 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 168 E C 1.649 178.006 176.600 -0.405 0.000 1.008 168 E CA 0.563 56.681 56.400 -0.469 0.000 0.852 168 E CB 0.481 29.570 29.700 -1.018 0.000 0.783 168 E HN 0.317 nan 8.360 nan 0.000 0.505 169 V N -0.974 118.772 119.914 -0.280 0.000 3.359 169 V HA 0.128 4.248 4.120 -0.000 0.000 0.270 169 V C -0.774 175.296 176.094 -0.040 0.000 1.583 169 V CA 0.039 62.276 62.300 -0.105 0.000 1.019 169 V CB 0.596 32.434 31.823 0.025 0.000 0.831 169 V HN -0.030 nan 8.190 nan 0.000 0.426 170 D N -0.584 119.785 120.400 -0.052 0.000 2.654 170 D HA 0.220 4.860 4.640 -0.000 0.000 0.255 170 D C 0.338 176.621 176.300 -0.027 0.000 1.101 170 D CA -0.365 53.624 54.000 -0.019 0.000 1.116 170 D CB 1.637 42.438 40.800 0.001 0.000 1.348 170 D HN 0.085 nan 8.370 nan 0.000 0.609 171 Q N -0.400 119.394 119.800 -0.011 0.000 2.046 171 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 171 Q C 0.017 176.007 176.000 -0.017 0.000 0.975 171 Q CA 1.266 57.062 55.803 -0.012 0.000 0.836 171 Q CB 0.359 29.096 28.738 -0.001 0.000 0.896 171 Q HN 0.335 nan 8.270 nan 0.000 0.428 172 N N -0.354 118.338 118.700 -0.012 0.000 2.831 172 N HA 0.192 4.932 4.740 -0.000 0.000 0.276 172 N C -1.736 173.766 175.510 -0.014 0.000 1.416 172 N CA -0.709 52.333 53.050 -0.013 0.000 0.799 172 N CB 1.483 39.967 38.487 -0.006 0.000 1.554 172 N HN -0.077 nan 8.380 nan 0.000 0.541 173 D N 1.440 121.833 120.400 -0.013 0.000 2.373 173 D HA 0.545 5.185 4.640 -0.000 0.000 0.227 173 D C -0.870 175.429 176.300 -0.002 0.000 1.091 173 D CA -0.075 53.920 54.000 -0.009 0.000 0.840 173 D CB 0.562 41.356 40.800 -0.010 0.000 1.060 173 D HN 0.386 nan 8.370 nan 0.000 0.502 174 L N -0.045 121.181 121.223 0.004 0.000 2.869 174 L HA 0.686 5.026 4.340 -0.000 0.000 0.265 174 L C -1.715 175.159 176.870 0.007 0.000 1.011 174 L CA -1.033 53.807 54.840 0.001 0.000 0.913 174 L CB 1.347 43.403 42.059 -0.006 0.000 1.490 174 L HN -0.009 nan 8.230 nan 0.000 0.410 175 V N 0.715 120.627 119.914 -0.004 0.000 2.588 175 V HA 0.986 5.106 4.120 -0.000 0.000 0.304 175 V C 0.114 176.184 176.094 -0.040 0.000 1.042 175 V CA 0.193 62.492 62.300 -0.002 0.000 0.877 175 V CB 1.254 33.079 31.823 0.003 0.000 0.996 175 V HN 1.245 nan 8.190 nan 0.000 0.425 176 A N 4.864 127.649 122.820 -0.059 0.000 2.423 176 A HA 0.955 5.275 4.320 -0.000 0.000 0.304 176 A C -1.134 176.307 177.584 -0.239 0.000 1.104 176 A CA -0.674 51.244 52.037 -0.199 0.000 0.757 176 A CB 1.671 20.479 19.000 -0.319 0.000 1.313 176 A HN 0.863 nan 8.150 nan 0.000 0.423 177 I N 0.312 120.670 120.570 -0.353 0.000 2.509 177 I HA 0.687 4.857 4.170 -0.000 0.000 0.293 177 I C -1.819 174.070 176.117 -0.379 0.000 1.020 177 I CA -0.755 60.407 61.300 -0.229 0.000 1.088 177 I CB 1.442 39.375 38.000 -0.112 0.000 1.267 177 I HN 0.674 nan 8.210 nan 0.000 0.430 178 Y N 5.186 125.470 120.300 -0.026 0.000 2.485 178 Y HA 0.517 5.067 4.550 -0.000 0.000 0.345 178 Y C -0.038 175.847 175.900 -0.025 0.000 0.998 178 Y CA -0.865 57.222 58.100 -0.021 0.000 1.059 178 Y CB 1.430 39.879 38.460 -0.019 0.000 1.234 178 Y HN 0.405 nan 8.280 nan 0.000 0.461 179 E N 1.673 121.956 120.200 0.139 0.000 2.250 179 E HA 0.435 4.785 4.350 -0.000 0.000 0.265 179 E C -0.771 175.869 176.600 0.066 0.000 1.033 179 E CA -0.497 55.945 56.400 0.070 0.000 0.888 179 E CB 1.408 31.134 29.700 0.042 0.000 1.151 179 E HN 0.697 nan 8.360 nan 0.000 0.412 180 N N 0.000 118.721 118.700 0.034 0.000 1.763 180 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 180 N CA 0.000 53.063 53.050 0.021 0.000 0.885 180 N CB 0.000 38.494 38.487 0.012 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667