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 1dx9_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKIGLFYGTQ TGKTESVAEI IRDEFGNDVV TLHDVSQAEV TDLNDYQYLI DATA SEQUENCE IGCPTANIGE LQSDWEGLYS ELDDVDFNGK LVAYFGTGDQ IGYADNFQDA DATA SEQUENCE IGILEEKISQ RGGKTVGYWS TDGYDFNDSK ALRNGKFVGL ALDEDNQSDL DATA SEQUENCE TDDRIKSWVA QLKSEFGL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.740 176.600 0.234 0.000 0.988 2 K CA 0.000 56.411 56.287 0.207 0.000 0.838 2 K CB 0.000 32.557 32.500 0.095 0.000 1.064 3 K N 0.585 121.050 120.400 0.110 0.000 2.044 3 K HA 0.149 4.470 4.320 0.001 0.000 0.204 3 K C 0.690 177.369 176.600 0.133 0.000 1.049 3 K CA 0.888 57.220 56.287 0.074 0.000 0.945 3 K CB 0.280 32.706 32.500 -0.124 0.000 0.724 3 K HN 0.161 nan 8.250 nan 0.000 0.440 4 I N 0.930 121.469 120.570 -0.052 0.000 2.378 4 I HA 0.196 4.367 4.170 0.001 0.000 0.291 4 I C 0.151 176.069 176.117 -0.332 0.000 0.992 4 I CA -0.769 60.410 61.300 -0.203 0.000 1.154 4 I CB 1.912 39.654 38.000 -0.431 0.000 1.315 4 I HN -0.039 nan 8.210 nan 0.000 0.448 5 G N 6.934 115.338 108.800 -0.659 0.000 2.329 5 G HA2 0.524 4.484 3.960 0.001 0.000 0.309 5 G HA3 0.524 4.484 3.960 0.001 0.000 0.309 5 G C -0.905 173.872 174.900 -0.204 0.000 1.110 5 G CA -0.424 44.096 45.100 -0.967 0.000 0.923 5 G HN 0.552 nan 8.290 nan 0.000 0.430 6 L N 3.196 124.363 121.223 -0.094 0.000 2.264 6 L HA 0.548 4.889 4.340 0.001 0.000 0.287 6 L C -1.019 175.950 176.870 0.164 0.000 1.039 6 L CA -0.859 54.077 54.840 0.159 0.000 0.829 6 L CB 0.241 42.414 42.059 0.191 0.000 1.211 6 L HN 0.351 nan 8.230 nan 0.000 0.427 7 F N 5.573 125.677 119.950 0.257 0.000 2.385 7 F HA 0.399 4.926 4.527 0.001 0.000 0.360 7 F C -0.130 175.912 175.800 0.403 0.000 1.122 7 F CA -0.434 57.712 58.000 0.242 0.000 1.090 7 F CB 0.816 39.930 39.000 0.190 0.000 1.150 7 F HN 0.348 nan 8.300 nan 0.000 0.472 8 Y N 0.696 121.182 120.300 0.310 0.000 2.545 8 Y HA 0.944 5.494 4.550 0.001 0.000 0.348 8 Y C -0.447 175.548 175.900 0.158 0.000 1.002 8 Y CA -1.922 56.359 58.100 0.301 0.000 1.039 8 Y CB 1.427 40.022 38.460 0.224 0.000 1.271 8 Y HN 0.638 nan 8.280 nan 0.000 0.467 9 G N 0.319 109.299 108.800 0.299 0.000 2.453 9 G HA2 0.558 4.518 3.960 0.001 0.000 0.323 9 G HA3 0.558 4.518 3.960 0.001 0.000 0.323 9 G C -1.539 173.525 174.900 0.272 0.000 1.198 9 G CA -1.034 44.142 45.100 0.127 0.000 0.959 9 G HN 0.823 nan 8.290 nan 0.000 0.482 10 T N -0.604 114.065 114.554 0.192 0.000 3.041 10 T HA 0.341 4.691 4.350 0.001 0.000 0.321 10 T C 0.370 175.135 174.700 0.108 0.000 1.184 10 T CA -0.342 61.867 62.100 0.182 0.000 1.050 10 T CB 2.091 71.108 68.868 0.248 0.000 1.159 10 T HN 0.472 nan 8.240 nan 0.000 0.469 11 Q N 1.846 121.696 119.800 0.083 0.000 2.159 11 Q HA 0.170 4.511 4.340 0.001 0.000 0.194 11 Q C 1.751 177.785 176.000 0.056 0.000 0.968 11 Q CA 2.164 58.001 55.803 0.057 0.000 0.837 11 Q CB 0.110 28.874 28.738 0.043 0.000 0.920 11 Q HN 0.766 nan 8.270 nan 0.000 0.485 12 T N -3.724 110.865 114.554 0.058 0.000 3.174 12 T HA 0.512 4.863 4.350 0.001 0.000 0.269 12 T C 0.979 175.711 174.700 0.054 0.000 1.017 12 T CA 0.145 62.275 62.100 0.051 0.000 0.899 12 T CB 0.691 69.586 68.868 0.046 0.000 1.077 12 T HN 0.469 nan 8.240 nan 0.000 0.552 13 G N 1.992 110.833 108.800 0.069 0.000 2.175 13 G HA2 -0.314 3.647 3.960 0.001 0.000 0.244 13 G HA3 -0.314 3.647 3.960 0.001 0.000 0.244 13 G C 0.931 175.859 174.900 0.048 0.000 0.982 13 G CA 0.373 45.512 45.100 0.063 0.000 0.641 13 G HN 0.526 nan 8.290 nan 0.000 0.527 14 K N -0.197 120.235 120.400 0.053 0.000 2.026 14 K HA -0.039 4.282 4.320 0.001 0.000 0.208 14 K C 2.539 179.171 176.600 0.053 0.000 1.048 14 K CA 1.845 58.160 56.287 0.046 0.000 0.929 14 K CB -0.364 32.169 32.500 0.054 0.000 0.713 14 K HN 0.336 nan 8.250 nan 0.000 0.439 15 T N 0.963 115.569 114.554 0.087 0.000 2.915 15 T HA -0.145 4.205 4.350 0.001 0.000 0.269 15 T C 1.714 176.425 174.700 0.019 0.000 1.071 15 T CA 1.211 63.394 62.100 0.138 0.000 1.132 15 T CB -0.051 68.920 68.868 0.173 0.000 0.878 15 T HN 0.364 nan 8.240 nan 0.000 0.479 16 E N 0.803 120.960 120.200 -0.070 0.000 2.072 16 E HA -0.117 4.234 4.350 0.001 0.000 0.191 16 E C 2.401 178.869 176.600 -0.220 0.000 0.985 16 E CA 1.125 57.330 56.400 -0.325 0.000 0.801 16 E CB -0.173 29.477 29.700 -0.085 0.000 0.750 16 E HN 0.371 nan 8.360 nan 0.000 0.452 17 S N -0.074 115.572 115.700 -0.089 0.000 2.359 17 S HA -0.163 4.307 4.470 0.001 0.000 0.224 17 S C 2.175 176.728 174.600 -0.078 0.000 1.035 17 S CA 1.526 59.687 58.200 -0.065 0.000 1.018 17 S CB -0.408 62.776 63.200 -0.027 0.000 0.876 17 S HN 0.368 nan 8.310 nan 0.000 0.448 18 V N 0.955 120.830 119.914 -0.065 0.000 2.667 18 V HA 0.225 4.345 4.120 0.001 0.000 0.252 18 V C 2.352 178.335 176.094 -0.183 0.000 1.065 18 V CA 1.663 63.898 62.300 -0.108 0.000 1.083 18 V CB -1.203 30.563 31.823 -0.095 0.000 0.692 18 V HN 0.532 nan 8.190 nan 0.000 0.468 19 A N 0.186 122.915 122.820 -0.152 0.000 1.969 19 A HA -0.152 4.169 4.320 0.001 0.000 0.218 19 A C 2.075 179.583 177.584 -0.127 0.000 1.169 19 A CA 1.798 53.744 52.037 -0.152 0.000 0.635 19 A CB -0.515 18.310 19.000 -0.292 0.000 0.810 19 A HN 0.695 nan 8.150 nan 0.000 0.445 20 E N -0.432 119.689 120.200 -0.132 0.000 2.152 20 E HA -0.039 4.311 4.350 0.001 0.000 0.192 20 E C 1.752 178.321 176.600 -0.052 0.000 0.983 20 E CA 0.816 57.169 56.400 -0.079 0.000 0.818 20 E CB -0.175 29.481 29.700 -0.073 0.000 0.758 20 E HN 0.698 nan 8.360 nan 0.000 0.467 21 I N 0.865 121.394 120.570 -0.069 0.000 2.315 21 I HA -0.235 3.935 4.170 0.001 0.000 0.248 21 I C 2.235 178.323 176.117 -0.048 0.000 1.117 21 I CA 0.909 62.175 61.300 -0.058 0.000 1.404 21 I CB -0.138 37.819 38.000 -0.071 0.000 1.071 21 I HN 0.108 nan 8.210 nan 0.000 0.419 22 I N 0.316 120.848 120.570 -0.064 0.000 2.226 22 I HA -0.290 3.881 4.170 0.001 0.000 0.245 22 I C 2.812 179.018 176.117 0.148 0.000 1.100 22 I CA 1.127 62.432 61.300 0.008 0.000 1.374 22 I CB -0.485 37.497 38.000 -0.031 0.000 1.057 22 I HN 0.234 nan 8.210 nan 0.000 0.413 23 R N 1.090 121.647 120.500 0.095 0.000 2.091 23 R HA -0.207 4.133 4.340 0.001 0.000 0.238 23 R C 1.642 178.003 176.300 0.103 0.000 1.136 23 R CA 1.994 58.160 56.100 0.110 0.000 0.959 23 R CB -0.377 29.943 30.300 0.033 0.000 0.856 23 R HN 0.341 nan 8.270 nan 0.000 0.437 24 D N 0.374 120.801 120.400 0.045 0.000 2.144 24 D HA -0.116 4.524 4.640 0.001 0.000 0.200 24 D C 1.835 178.146 176.300 0.019 0.000 0.978 24 D CA 0.776 54.791 54.000 0.025 0.000 0.833 24 D CB -0.037 40.762 40.800 -0.002 0.000 0.961 24 D HN 0.204 nan 8.370 nan 0.000 0.470 25 E N -0.182 120.014 120.200 -0.007 0.000 2.106 25 E HA -0.098 4.252 4.350 0.001 0.000 0.192 25 E C 2.021 178.551 176.600 -0.116 0.000 0.984 25 E CA 0.432 56.778 56.400 -0.090 0.000 0.806 25 E CB -0.262 29.332 29.700 -0.176 0.000 0.750 25 E HN 0.331 nan 8.360 nan 0.000 0.458 26 F N -0.073 119.862 119.950 -0.025 0.000 2.187 26 F HA 0.055 4.583 4.527 0.000 0.000 0.295 26 F C 1.935 177.724 175.800 -0.018 0.000 1.091 26 F CA 1.236 59.223 58.000 -0.021 0.000 1.308 26 F CB -0.346 38.644 39.000 -0.016 0.000 1.030 26 F HN 0.166 nan 8.300 nan 0.000 0.487 27 G N -0.116 108.789 108.800 0.175 0.000 2.545 27 G HA2 -0.260 3.700 3.960 0.001 0.000 0.240 27 G HA3 -0.260 3.700 3.960 0.001 0.000 0.240 27 G C -0.230 174.710 174.900 0.067 0.000 1.172 27 G CA -0.293 44.859 45.100 0.086 0.000 0.949 27 G HN 0.126 nan 8.290 nan 0.000 0.574 28 N N 2.701 121.428 118.700 0.046 0.000 2.394 28 N HA 0.255 4.996 4.740 0.001 0.000 0.288 28 N C 0.175 175.698 175.510 0.021 0.000 1.272 28 N CA 1.319 54.386 53.050 0.027 0.000 1.004 28 N CB 0.132 38.631 38.487 0.020 0.000 1.393 28 N HN 0.580 nan 8.380 nan 0.000 0.488 29 D N -0.433 119.976 120.400 0.016 0.000 3.068 29 D HA -0.160 4.480 4.640 0.001 0.000 0.218 29 D C 0.934 177.234 176.300 -0.001 0.000 1.145 29 D CA 0.500 54.504 54.000 0.007 0.000 0.896 29 D CB -0.969 39.835 40.800 0.006 0.000 1.105 29 D HN 0.362 nan 8.370 nan 0.000 0.423 30 V N -1.134 118.775 119.914 -0.008 0.000 2.685 30 V HA 0.161 4.282 4.120 0.001 0.000 0.244 30 V C 0.651 176.682 176.094 -0.104 0.000 1.054 30 V CA 0.972 63.239 62.300 -0.055 0.000 1.076 30 V CB 0.684 32.474 31.823 -0.055 0.000 0.725 30 V HN 0.030 nan 8.190 nan 0.000 0.467 31 V N 1.442 121.302 119.914 -0.089 0.000 2.398 31 V HA 0.447 4.568 4.120 0.001 0.000 0.286 31 V C -0.029 176.029 176.094 -0.061 0.000 1.026 31 V CA -0.280 61.950 62.300 -0.117 0.000 0.868 31 V CB 1.308 33.064 31.823 -0.112 0.000 0.982 31 V HN 0.394 nan 8.190 nan 0.000 0.443 32 T N 6.309 120.822 114.554 -0.068 0.000 2.771 32 T HA 0.572 4.922 4.350 0.001 0.000 0.281 32 T C -0.440 174.164 174.700 -0.161 0.000 0.982 32 T CA -0.358 61.685 62.100 -0.095 0.000 0.978 32 T CB 1.104 69.975 68.868 0.003 0.000 0.930 32 T HN 0.215 nan 8.240 nan 0.000 0.447 33 L N 4.622 125.731 121.223 -0.190 0.000 2.292 33 L HA 0.353 4.693 4.340 0.001 0.000 0.284 33 L C 0.259 176.937 176.870 -0.320 0.000 1.065 33 L CA -0.049 54.740 54.840 -0.085 0.000 0.806 33 L CB 0.378 42.465 42.059 0.047 0.000 1.175 33 L HN 0.627 nan 8.230 nan 0.000 0.431 34 H N 1.997 120.923 119.070 -0.240 0.000 2.823 34 H HA 0.190 4.747 4.556 0.001 0.000 0.332 34 H C -1.099 173.889 175.328 -0.567 0.000 0.980 34 H CA -0.834 54.943 56.048 -0.452 0.000 1.286 34 H CB 2.105 31.266 29.762 -1.002 0.000 1.541 34 H HN 0.471 nan 8.280 nan 0.000 0.521 35 D N 3.253 123.360 120.400 -0.488 0.000 2.343 35 D HA -0.003 4.637 4.640 0.001 0.000 0.255 35 D C 1.388 177.423 176.300 -0.442 0.000 1.187 35 D CA -0.198 53.334 54.000 -0.781 0.000 0.875 35 D CB 1.578 42.122 40.800 -0.426 0.000 1.136 35 D HN 0.403 nan 8.370 nan 0.000 0.469 36 V N 2.046 121.655 119.914 -0.509 0.000 3.380 36 V HA -0.100 4.020 4.120 0.001 0.000 0.268 36 V C 1.937 177.842 176.094 -0.316 0.000 1.168 36 V CA 1.320 63.354 62.300 -0.444 0.000 1.156 36 V CB -0.859 30.423 31.823 -0.901 0.000 0.785 36 V HN 0.531 nan 8.190 nan 0.000 0.487 37 S N 0.671 116.219 115.700 -0.254 0.000 2.423 37 S HA -0.170 4.301 4.470 0.001 0.000 0.231 37 S C 1.789 176.323 174.600 -0.110 0.000 1.014 37 S CA 1.397 59.505 58.200 -0.152 0.000 0.965 37 S CB -0.431 62.702 63.200 -0.112 0.000 0.785 37 S HN 0.754 nan 8.310 nan 0.000 0.495 38 Q N 0.312 120.044 119.800 -0.114 0.000 2.217 38 Q HA 0.518 4.858 4.340 0.001 0.000 0.217 38 Q C 0.544 176.520 176.000 -0.040 0.000 0.844 38 Q CA 0.106 55.869 55.803 -0.067 0.000 0.957 38 Q CB 0.844 29.547 28.738 -0.057 0.000 1.127 38 Q HN 0.664 nan 8.270 nan 0.000 0.503 39 A N 1.155 123.945 122.820 -0.051 0.000 2.257 39 A HA 0.448 4.768 4.320 0.001 0.000 0.289 39 A C -0.503 177.084 177.584 0.004 0.000 1.095 39 A CA -0.293 51.760 52.037 0.026 0.000 0.836 39 A CB 0.919 19.976 19.000 0.095 0.000 1.111 39 A HN 0.139 nan 8.150 nan 0.000 0.497 40 E N -0.587 119.638 120.200 0.041 0.000 2.277 40 E HA 0.386 4.736 4.350 0.001 0.000 0.266 40 E C 0.277 176.866 176.600 -0.019 0.000 0.901 40 E CA -0.680 55.721 56.400 0.001 0.000 0.782 40 E CB 2.165 31.869 29.700 0.007 0.000 1.228 40 E HN 0.360 nan 8.360 nan 0.000 0.424 41 V N 2.799 122.685 119.914 -0.046 0.000 2.720 41 V HA -0.184 3.936 4.120 0.001 0.000 0.256 41 V C 1.738 177.775 176.094 -0.096 0.000 1.082 41 V CA 2.712 64.969 62.300 -0.072 0.000 1.101 41 V CB -0.460 31.338 31.823 -0.042 0.000 0.693 41 V HN 0.904 nan 8.190 nan 0.000 0.479 42 T N -3.886 110.629 114.554 -0.065 0.000 3.088 42 T HA -0.058 4.293 4.350 0.001 0.000 0.259 42 T C 1.343 176.013 174.700 -0.050 0.000 1.122 42 T CA 0.862 62.919 62.100 -0.072 0.000 1.095 42 T CB -0.357 68.480 68.868 -0.051 0.000 0.930 42 T HN 0.467 nan 8.240 nan 0.000 0.508 43 D N 1.759 122.161 120.400 0.003 0.000 2.178 43 D HA 0.029 4.670 4.640 0.001 0.000 0.201 43 D C 1.855 178.235 176.300 0.133 0.000 0.980 43 D CA 0.591 54.660 54.000 0.115 0.000 0.842 43 D CB -0.385 40.567 40.800 0.253 0.000 0.948 43 D HN 0.377 nan 8.370 nan 0.000 0.472 44 L N 0.285 121.420 121.223 -0.148 0.000 2.275 44 L HA -0.103 4.237 4.340 0.001 0.000 0.215 44 L C 1.621 178.414 176.870 -0.128 0.000 1.119 44 L CA 0.784 55.460 54.840 -0.273 0.000 0.790 44 L CB -0.366 41.459 42.059 -0.390 0.000 0.919 44 L HN 0.013 nan 8.230 nan 0.000 0.443 45 N N -0.331 118.278 118.700 -0.151 0.000 2.309 45 N HA -0.154 4.586 4.740 0.001 0.000 0.182 45 N C 0.979 176.404 175.510 -0.142 0.000 1.018 45 N CA 0.834 53.779 53.050 -0.174 0.000 0.876 45 N CB 0.061 38.451 38.487 -0.162 0.000 0.972 45 N HN 0.270 nan 8.380 nan 0.000 0.434 46 D N -0.625 119.684 120.400 -0.152 0.000 2.378 46 D HA -0.045 4.595 4.640 0.001 0.000 0.227 46 D C -0.506 175.478 176.300 -0.527 0.000 1.012 46 D CA 0.886 54.670 54.000 -0.360 0.000 0.905 46 D CB 0.119 40.618 40.800 -0.501 0.000 0.895 46 D HN 0.325 nan 8.370 nan 0.000 0.532 47 Y N -0.111 120.175 120.300 -0.023 0.000 2.462 47 Y HA 0.259 4.810 4.550 0.000 0.000 0.346 47 Y C 1.180 177.021 175.900 -0.098 0.000 0.976 47 Y CA -0.874 57.219 58.100 -0.011 0.000 1.044 47 Y CB 1.623 40.122 38.460 0.065 0.000 1.230 47 Y HN -0.380 nan 8.280 nan 0.000 0.455 48 Q N 1.086 120.864 119.800 -0.036 0.000 2.384 48 Q HA 0.121 4.461 4.340 0.001 0.000 0.207 48 Q C -1.018 174.650 176.000 -0.553 0.000 0.904 48 Q CA 0.540 56.140 55.803 -0.338 0.000 0.933 48 Q CB 0.462 28.868 28.738 -0.554 0.000 1.077 48 Q HN 0.666 nan 8.270 nan 0.000 0.522 49 Y N 0.192 120.436 120.300 -0.093 0.000 2.326 49 Y HA 0.508 5.059 4.550 0.001 0.000 0.331 49 Y C -0.273 175.473 175.900 -0.256 0.000 0.962 49 Y CA -0.545 57.327 58.100 -0.379 0.000 1.167 49 Y CB 1.259 39.271 38.460 -0.747 0.000 1.148 49 Y HN -0.206 nan 8.280 nan 0.000 0.463 50 L N 5.026 126.236 121.223 -0.021 0.000 2.386 50 L HA 0.658 4.998 4.340 0.001 0.000 0.271 50 L C -0.863 176.090 176.870 0.140 0.000 0.993 50 L CA -0.823 54.056 54.840 0.066 0.000 0.819 50 L CB 2.477 44.593 42.059 0.095 0.000 1.294 50 L HN 0.553 nan 8.230 nan 0.000 0.414 51 I N 3.951 124.632 120.570 0.184 0.000 2.406 51 I HA 0.390 4.561 4.170 0.001 0.000 0.290 51 I C -0.682 175.607 176.117 0.287 0.000 0.999 51 I CA -0.572 60.888 61.300 0.266 0.000 1.124 51 I CB 2.115 40.350 38.000 0.392 0.000 1.289 51 I HN 0.309 nan 8.210 nan 0.000 0.441 52 I N 5.248 125.872 120.570 0.089 0.000 2.330 52 I HA 0.399 4.569 4.170 0.001 0.000 0.289 52 I C 0.564 176.578 176.117 -0.172 0.000 1.001 52 I CA -0.202 61.121 61.300 0.037 0.000 1.193 52 I CB 1.245 39.103 38.000 -0.236 0.000 1.345 52 I HN 0.613 nan 8.210 nan 0.000 0.461 53 G N 5.004 113.675 108.800 -0.215 0.000 2.417 53 G HA2 0.507 4.468 3.960 0.001 0.000 0.320 53 G HA3 0.507 4.468 3.960 0.001 0.000 0.320 53 G C -1.206 173.513 174.900 -0.302 0.000 1.204 53 G CA -0.314 44.207 45.100 -0.966 0.000 0.923 53 G HN 0.659 nan 8.290 nan 0.000 0.466 54 C N 5.527 124.574 119.300 -0.422 0.000 2.716 54 C HA 0.680 5.140 4.460 0.001 0.000 0.366 54 C C -2.495 172.371 174.990 -0.207 0.000 1.073 54 C CA -1.501 57.387 59.018 -0.217 0.000 1.260 54 C CB 1.899 29.371 27.740 -0.446 0.000 1.755 54 C HN 0.628 nan 8.230 nan 0.000 0.475 55 P HA 0.299 nan 4.420 nan 0.000 0.274 55 P C -0.744 176.491 177.300 -0.108 0.000 1.231 55 P CA 0.273 63.320 63.100 -0.087 0.000 0.790 55 P CB 0.860 32.553 31.700 -0.010 0.000 0.951 56 T N 1.511 115.992 114.554 -0.123 0.000 2.756 56 T HA 0.406 4.757 4.350 0.001 0.000 0.290 56 T C 1.290 175.941 174.700 -0.082 0.000 0.985 56 T CA -0.220 61.809 62.100 -0.119 0.000 0.955 56 T CB 1.333 70.112 68.868 -0.149 0.000 0.930 56 T HN 0.387 nan 8.240 nan 0.000 0.451 57 A N 3.940 126.696 122.820 -0.106 0.000 1.855 57 A HA 0.026 4.346 4.320 0.001 0.000 0.213 57 A C 1.677 179.073 177.584 -0.312 0.000 1.195 57 A CA 1.264 53.230 52.037 -0.120 0.000 0.610 57 A CB -0.094 18.848 19.000 -0.098 0.000 0.837 57 A HN 0.907 nan 8.150 nan 0.000 0.444 58 N N -1.479 116.959 118.700 -0.436 0.000 2.798 58 N HA 0.007 4.747 4.740 0.001 0.000 0.341 58 N C 1.451 176.689 175.510 -0.455 0.000 0.704 58 N CA 0.623 53.127 53.050 -0.911 0.000 1.540 58 N CB -0.307 37.612 38.487 -0.946 0.000 1.182 58 N HN 0.405 nan 8.380 nan 0.000 1.597 59 I N -0.700 119.709 120.570 -0.268 0.000 3.176 59 I HA 0.356 4.526 4.170 0.001 0.000 0.275 59 I C 1.001 177.062 176.117 -0.092 0.000 1.298 59 I CA 1.192 62.413 61.300 -0.133 0.000 1.445 59 I CB -0.534 37.411 38.000 -0.092 0.000 1.075 59 I HN 0.477 nan 8.210 nan 0.000 0.482 60 G N 1.540 110.273 108.800 -0.113 0.000 2.203 60 G HA2 -0.256 3.704 3.960 0.001 0.000 0.231 60 G HA3 -0.256 3.704 3.960 0.001 0.000 0.231 60 G C -0.216 174.617 174.900 -0.111 0.000 1.058 60 G CA 0.174 45.216 45.100 -0.096 0.000 0.781 60 G HN 0.639 nan 8.290 nan 0.000 0.496 61 E N -1.036 119.093 120.200 -0.118 0.000 2.232 61 E HA 0.702 5.052 4.350 0.001 0.000 0.264 61 E C 0.477 176.998 176.600 -0.132 0.000 0.973 61 E CA -1.124 55.200 56.400 -0.127 0.000 0.849 61 E CB 0.817 30.457 29.700 -0.101 0.000 1.198 61 E HN 0.065 nan 8.360 nan 0.000 0.407 62 L N 2.402 123.535 121.223 -0.150 0.000 2.483 62 L HA -0.009 4.331 4.340 0.001 0.000 0.276 62 L C 0.616 177.469 176.870 -0.028 0.000 1.213 62 L CA 0.789 55.563 54.840 -0.110 0.000 0.843 62 L CB 0.299 42.290 42.059 -0.112 0.000 1.107 62 L HN 0.525 nan 8.230 nan 0.000 0.487 63 Q N 1.313 121.127 119.800 0.023 0.000 2.386 63 Q HA -0.038 4.302 4.340 0.001 0.000 0.282 63 Q C 1.144 177.200 176.000 0.094 0.000 1.050 63 Q CA 0.745 56.587 55.803 0.064 0.000 0.918 63 Q CB 1.005 29.812 28.738 0.115 0.000 1.266 63 Q HN 0.856 nan 8.270 nan 0.000 0.423 64 S N 3.070 118.801 115.700 0.052 0.000 2.399 64 S HA -0.169 4.301 4.470 0.001 0.000 0.231 64 S C 0.945 175.570 174.600 0.043 0.000 1.022 64 S CA 1.499 59.722 58.200 0.038 0.000 0.983 64 S CB 0.023 63.233 63.200 0.017 0.000 0.803 64 S HN 0.683 nan 8.310 nan 0.000 0.480 65 D N 0.500 120.917 120.400 0.029 0.000 2.117 65 D HA -0.035 4.606 4.640 0.001 0.000 0.198 65 D C 1.454 177.726 176.300 -0.046 0.000 0.982 65 D CA 0.899 54.875 54.000 -0.041 0.000 0.828 65 D CB -0.383 40.350 40.800 -0.112 0.000 0.967 65 D HN 0.596 nan 8.370 nan 0.000 0.464 66 W N 1.697 122.996 121.300 -0.001 0.000 2.402 66 W HA -0.063 4.597 4.660 0.000 0.000 0.286 66 W C 2.430 178.974 176.519 0.040 0.000 1.221 66 W CA 0.462 57.819 57.345 0.019 0.000 1.257 66 W CB -0.001 29.459 29.460 -0.000 0.000 1.120 66 W HN 0.030 nan 8.180 nan 0.000 0.551 67 E N -0.408 119.940 120.200 0.246 0.000 2.130 67 E HA -0.220 4.130 4.350 0.001 0.000 0.196 67 E C 2.399 179.100 176.600 0.168 0.000 0.998 67 E CA 1.499 57.989 56.400 0.150 0.000 0.806 67 E CB -0.586 29.154 29.700 0.067 0.000 0.738 67 E HN 0.331 nan 8.360 nan 0.000 0.459 68 G N 0.170 109.040 108.800 0.116 0.000 2.402 68 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 68 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 68 G C 1.415 176.372 174.900 0.096 0.000 1.162 68 G CA 0.322 45.469 45.100 0.078 0.000 0.777 68 G HN 0.108 nan 8.290 nan 0.000 0.539 69 L N -0.781 120.510 121.223 0.113 0.000 2.156 69 L HA 0.126 4.466 4.340 0.001 0.000 0.208 69 L C 2.387 179.389 176.870 0.221 0.000 1.095 69 L CA 0.802 55.714 54.840 0.120 0.000 0.770 69 L CB -0.667 41.416 42.059 0.040 0.000 0.914 69 L HN 0.348 nan 8.230 nan 0.000 0.439 70 Y N -0.058 120.356 120.300 0.191 0.000 2.241 70 Y HA -0.322 4.229 4.550 0.001 0.000 0.286 70 Y C 2.568 178.521 175.900 0.088 0.000 1.166 70 Y CA 1.738 59.928 58.100 0.150 0.000 1.203 70 Y CB -0.179 38.349 38.460 0.113 0.000 0.977 70 Y HN 0.225 nan 8.280 nan 0.000 0.529 71 S N -0.227 115.551 115.700 0.130 0.000 2.383 71 S HA -0.179 4.291 4.470 0.001 0.000 0.227 71 S C 1.473 176.059 174.600 -0.022 0.000 1.026 71 S CA 1.591 59.815 58.200 0.041 0.000 0.981 71 S CB -0.260 62.986 63.200 0.076 0.000 0.818 71 S HN 0.537 nan 8.310 nan 0.000 0.472 72 E N 0.897 121.099 120.200 0.002 0.000 2.489 72 E HA 0.253 4.603 4.350 0.001 0.000 0.193 72 E C 1.336 177.933 176.600 -0.006 0.000 1.057 72 E CA -0.149 56.247 56.400 -0.006 0.000 0.866 72 E CB -0.209 29.492 29.700 0.002 0.000 0.916 72 E HN 0.373 nan 8.360 nan 0.000 0.500 73 L N 1.016 122.229 121.223 -0.017 0.000 2.353 73 L HA -0.171 4.169 4.340 0.001 0.000 0.220 73 L C 1.227 178.134 176.870 0.061 0.000 1.133 73 L CA 0.866 55.738 54.840 0.053 0.000 0.798 73 L CB -0.102 41.939 42.059 -0.030 0.000 0.922 73 L HN 0.208 nan 8.230 nan 0.000 0.445 74 D N -0.262 120.128 120.400 -0.018 0.000 2.317 74 D HA -0.123 4.517 4.640 0.001 0.000 0.211 74 D C 1.246 177.541 176.300 -0.009 0.000 0.966 74 D CA 0.725 54.719 54.000 -0.010 0.000 0.876 74 D CB 0.131 40.910 40.800 -0.036 0.000 0.927 74 D HN 0.326 nan 8.370 nan 0.000 0.519 75 D N 0.374 120.761 120.400 -0.021 0.000 2.269 75 D HA -0.058 4.583 4.640 0.001 0.000 0.208 75 D C 0.671 176.926 176.300 -0.075 0.000 0.963 75 D CA 0.286 54.261 54.000 -0.041 0.000 0.864 75 D CB 0.490 41.265 40.800 -0.042 0.000 0.936 75 D HN 0.050 nan 8.370 nan 0.000 0.505 76 V N 0.833 120.692 119.914 -0.092 0.000 2.398 76 V HA 0.249 4.369 4.120 0.001 0.000 0.286 76 V C -1.088 174.849 176.094 -0.262 0.000 1.026 76 V CA -0.887 61.262 62.300 -0.251 0.000 0.868 76 V CB 1.898 33.457 31.823 -0.440 0.000 0.982 76 V HN -0.195 nan 8.190 nan 0.000 0.443 77 D N 4.811 125.051 120.400 -0.267 0.000 2.316 77 D HA 0.275 4.916 4.640 0.001 0.000 0.245 77 D C 0.070 176.208 176.300 -0.270 0.000 1.171 77 D CA 0.072 53.977 54.000 -0.158 0.000 0.856 77 D CB 0.790 41.529 40.800 -0.102 0.000 1.090 77 D HN 0.498 nan 8.370 nan 0.000 0.476 78 F N 1.784 121.715 119.950 -0.033 0.000 2.664 78 F HA 0.260 4.787 4.527 0.001 0.000 0.303 78 F C 0.761 176.546 175.800 -0.025 0.000 1.092 78 F CA -0.611 57.371 58.000 -0.030 0.000 1.305 78 F CB -0.314 38.676 39.000 -0.017 0.000 1.054 78 F HN 0.226 nan 8.300 nan 0.000 0.565 79 N N 0.250 119.008 118.700 0.097 0.000 2.447 79 N HA 0.339 5.079 4.740 0.001 0.000 0.263 79 N C 1.100 176.623 175.510 0.022 0.000 1.226 79 N CA 1.453 54.538 53.050 0.058 0.000 0.906 79 N CB 0.528 39.033 38.487 0.029 0.000 1.060 79 N HN 0.380 nan 8.380 nan 0.000 0.468 80 G N 1.606 110.421 108.800 0.026 0.000 2.241 80 G HA2 -0.285 3.676 3.960 0.001 0.000 0.244 80 G HA3 -0.285 3.676 3.960 0.001 0.000 0.244 80 G C -0.105 174.771 174.900 -0.039 0.000 0.998 80 G CA -0.195 44.899 45.100 -0.009 0.000 0.621 80 G HN 0.514 nan 8.290 nan 0.000 0.519 81 K N 0.190 120.591 120.400 0.000 0.000 2.218 81 K HA 0.599 4.919 4.320 0.001 0.000 0.276 81 K C -0.455 176.160 176.600 0.026 0.000 1.022 81 K CA -0.590 55.683 56.287 -0.023 0.000 0.946 81 K CB 1.336 33.889 32.500 0.089 0.000 1.000 81 K HN 0.057 nan 8.250 nan 0.000 0.468 82 L N 2.765 123.981 121.223 -0.013 0.000 2.282 82 L HA 0.322 4.663 4.340 0.001 0.000 0.288 82 L C -0.651 176.355 176.870 0.228 0.000 1.033 82 L CA -0.433 54.505 54.840 0.163 0.000 0.807 82 L CB 1.656 43.910 42.059 0.325 0.000 1.209 82 L HN 0.303 nan 8.230 nan 0.000 0.423 83 V N 2.174 122.204 119.914 0.193 0.000 2.531 83 V HA 0.905 5.025 4.120 0.001 0.000 0.301 83 V C -0.038 176.033 176.094 -0.039 0.000 1.034 83 V CA -0.785 61.542 62.300 0.044 0.000 0.865 83 V CB 1.478 33.240 31.823 -0.101 0.000 0.995 83 V HN 0.839 nan 8.190 nan 0.000 0.424 84 A N 3.832 126.608 122.820 -0.073 0.000 2.354 84 A HA 0.966 5.286 4.320 0.001 0.000 0.321 84 A C -1.643 175.829 177.584 -0.185 0.000 1.125 84 A CA -0.544 51.485 52.037 -0.014 0.000 0.799 84 A CB 1.330 20.357 19.000 0.045 0.000 1.293 84 A HN 0.739 nan 8.150 nan 0.000 0.452 85 Y N -0.144 120.376 120.300 0.368 0.000 2.462 85 Y HA 0.629 5.179 4.550 0.001 0.000 0.346 85 Y C -0.441 175.538 175.900 0.133 0.000 0.976 85 Y CA -0.598 57.598 58.100 0.160 0.000 1.044 85 Y CB 2.100 40.531 38.460 -0.050 0.000 1.230 85 Y HN 0.763 nan 8.280 nan 0.000 0.455 86 F N -0.432 119.495 119.950 -0.039 0.000 2.645 86 F HA 1.024 5.552 4.527 0.001 0.000 0.310 86 F C -0.611 175.051 175.800 -0.231 0.000 1.102 86 F CA -1.263 56.540 58.000 -0.328 0.000 0.952 86 F CB 1.784 40.487 39.000 -0.495 0.000 1.326 86 F HN 0.638 nan 8.300 nan 0.000 0.456 87 G N 0.092 108.745 108.800 -0.244 0.000 2.646 87 G HA2 0.576 4.537 3.960 0.001 0.000 0.291 87 G HA3 0.576 4.537 3.960 0.001 0.000 0.291 87 G C -1.731 173.060 174.900 -0.182 0.000 1.445 87 G CA -0.514 44.418 45.100 -0.279 0.000 0.814 87 G HN 1.043 nan 8.290 nan 0.000 0.495 88 T N -2.037 112.447 114.554 -0.118 0.000 2.888 88 T HA 0.884 5.235 4.350 0.001 0.000 0.284 88 T C 0.286 174.955 174.700 -0.052 0.000 1.017 88 T CA -0.094 61.978 62.100 -0.048 0.000 1.022 88 T CB 2.090 70.976 68.868 0.029 0.000 1.013 88 T HN 1.801 nan 8.240 nan 0.000 0.465 89 G N 0.291 109.134 108.800 0.071 0.000 2.608 89 G HA2 0.498 4.458 3.960 0.001 0.000 0.291 89 G HA3 0.498 4.458 3.960 0.001 0.000 0.291 89 G C -2.069 173.058 174.900 0.378 0.000 1.425 89 G CA -0.749 44.470 45.100 0.198 0.000 0.787 89 G HN 0.742 nan 8.290 nan 0.000 0.484 90 D N 0.139 120.769 120.400 0.382 0.000 2.460 90 D HA 0.190 4.830 4.640 0.001 0.000 0.232 90 D C 1.498 177.895 176.300 0.161 0.000 1.079 90 D CA -0.552 53.593 54.000 0.242 0.000 0.864 90 D CB 1.466 42.390 40.800 0.207 0.000 1.048 90 D HN 0.500 nan 8.370 nan 0.000 0.523 91 Q N 3.029 122.759 119.800 -0.116 0.000 2.291 91 Q HA -0.061 4.279 4.340 0.001 0.000 0.205 91 Q C 1.043 176.950 176.000 -0.156 0.000 0.970 91 Q CA 0.930 56.458 55.803 -0.458 0.000 0.876 91 Q CB 0.256 28.438 28.738 -0.927 0.000 0.935 91 Q HN 0.527 nan 8.270 nan 0.000 0.455 92 I N 0.792 121.298 120.570 -0.106 0.000 2.628 92 I HA 0.041 4.212 4.170 0.001 0.000 0.255 92 I C 2.351 178.385 176.117 -0.139 0.000 1.119 92 I CA 0.734 61.978 61.300 -0.093 0.000 1.448 92 I CB -0.248 37.705 38.000 -0.078 0.000 1.133 92 I HN 0.316 nan 8.210 nan 0.000 0.438 93 G N 0.559 109.215 108.800 -0.240 0.000 2.402 93 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 93 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 93 G C 0.322 174.834 174.900 -0.647 0.000 1.162 93 G CA 0.660 45.438 45.100 -0.537 0.000 0.777 93 G HN 0.353 nan 8.290 nan 0.000 0.539 94 Y N -0.113 120.223 120.300 0.059 0.000 2.495 94 Y HA 0.623 5.173 4.550 0.001 0.000 0.362 94 Y C 1.314 177.282 175.900 0.114 0.000 0.956 94 Y CA -1.027 57.121 58.100 0.080 0.000 1.127 94 Y CB 0.521 39.033 38.460 0.087 0.000 1.173 94 Y HN 0.141 nan 8.280 nan 0.000 0.639 95 A N -0.450 122.467 122.820 0.162 0.000 2.067 95 A HA -0.113 4.207 4.320 0.001 0.000 0.219 95 A C 1.610 179.339 177.584 0.241 0.000 1.158 95 A CA 1.647 53.786 52.037 0.170 0.000 0.661 95 A CB -0.077 18.976 19.000 0.089 0.000 0.801 95 A HN 0.477 nan 8.150 nan 0.000 0.452 96 D N -0.574 119.950 120.400 0.206 0.000 2.348 96 D HA 0.004 4.644 4.640 0.001 0.000 0.211 96 D C -0.000 176.414 176.300 0.190 0.000 0.998 96 D CA 0.645 54.755 54.000 0.182 0.000 0.873 96 D CB -0.095 40.781 40.800 0.127 0.000 0.925 96 D HN 0.561 nan 8.370 nan 0.000 0.524 97 N N -0.267 118.562 118.700 0.215 0.000 2.451 97 N HA 0.066 4.806 4.740 0.001 0.000 0.271 97 N C -0.676 174.933 175.510 0.166 0.000 1.410 97 N CA -0.385 52.754 53.050 0.148 0.000 0.884 97 N CB 0.463 38.997 38.487 0.078 0.000 1.332 97 N HN -0.093 nan 8.380 nan 0.000 0.498 98 F N 2.724 122.711 119.950 0.061 0.000 2.533 98 F HA 0.068 4.596 4.527 0.001 0.000 0.378 98 F C 0.754 176.457 175.800 -0.163 0.000 1.070 98 F CA 0.323 58.305 58.000 -0.030 0.000 1.172 98 F CB 0.245 39.231 39.000 -0.022 0.000 1.085 98 F HN 0.204 nan 8.300 nan 0.000 0.552 99 Q N 3.034 122.436 119.800 -0.663 0.000 2.503 99 Q HA -0.288 4.052 4.340 0.001 0.000 0.267 99 Q C 0.866 176.632 176.000 -0.390 0.000 1.030 99 Q CA 1.160 56.539 55.803 -0.705 0.000 1.041 99 Q CB -1.854 26.201 28.738 -1.139 0.000 1.406 99 Q HN 0.767 nan 8.270 nan 0.000 0.524 100 D N -0.028 120.230 120.400 -0.238 0.000 2.149 100 D HA -0.068 4.572 4.640 0.001 0.000 0.198 100 D C 1.764 177.938 176.300 -0.210 0.000 0.990 100 D CA 1.659 55.558 54.000 -0.168 0.000 0.839 100 D CB -0.045 40.691 40.800 -0.106 0.000 0.948 100 D HN 0.524 nan 8.370 nan 0.000 0.460 101 A N 0.888 123.567 122.820 -0.235 0.000 1.908 101 A HA -0.156 4.164 4.320 0.001 0.000 0.218 101 A C 2.291 179.692 177.584 -0.306 0.000 1.181 101 A CA 1.550 53.433 52.037 -0.257 0.000 0.627 101 A CB -0.883 17.975 19.000 -0.237 0.000 0.818 101 A HN 0.462 nan 8.150 nan 0.000 0.445 102 I N -2.880 117.494 120.570 -0.326 0.000 2.761 102 I HA 0.097 4.267 4.170 0.001 0.000 0.261 102 I C 2.085 177.970 176.117 -0.388 0.000 1.198 102 I CA 1.121 62.213 61.300 -0.346 0.000 1.482 102 I CB -0.759 37.062 38.000 -0.298 0.000 1.100 102 I HN 0.125 nan 8.210 nan 0.000 0.445 103 G N 2.157 110.777 108.800 -0.299 0.000 2.408 103 G HA2 -0.103 3.857 3.960 0.001 0.000 0.217 103 G HA3 -0.103 3.857 3.960 0.001 0.000 0.217 103 G C 1.657 176.423 174.900 -0.222 0.000 1.150 103 G CA 0.913 45.869 45.100 -0.240 0.000 0.776 103 G HN 0.453 nan 8.290 nan 0.000 0.542 104 I N 0.130 120.571 120.570 -0.215 0.000 2.252 104 I HA -0.069 4.101 4.170 0.001 0.000 0.245 104 I C 2.698 178.737 176.117 -0.129 0.000 1.102 104 I CA 0.502 61.695 61.300 -0.178 0.000 1.385 104 I CB -0.173 37.676 38.000 -0.251 0.000 1.064 104 I HN 0.112 nan 8.210 nan 0.000 0.414 105 L N 0.297 121.395 121.223 -0.209 0.000 2.017 105 L HA -0.228 4.112 4.340 0.001 0.000 0.208 105 L C 2.755 179.498 176.870 -0.211 0.000 1.073 105 L CA 1.410 56.153 54.840 -0.162 0.000 0.745 105 L CB -0.603 41.269 42.059 -0.311 0.000 0.894 105 L HN 0.300 nan 8.230 nan 0.000 0.432 106 E N 0.681 120.589 120.200 -0.487 0.000 2.110 106 E HA -0.282 4.068 4.350 0.001 0.000 0.193 106 E C 1.946 178.385 176.600 -0.268 0.000 0.988 106 E CA 1.787 57.801 56.400 -0.643 0.000 0.804 106 E CB 0.055 29.138 29.700 -1.030 0.000 0.745 106 E HN 0.692 nan 8.360 nan 0.000 0.458 107 E N 0.519 120.608 120.200 -0.184 0.000 2.110 107 E HA -0.240 4.110 4.350 0.001 0.000 0.193 107 E C 2.103 178.668 176.600 -0.058 0.000 0.988 107 E CA 1.571 57.918 56.400 -0.088 0.000 0.804 107 E CB -0.207 29.460 29.700 -0.054 0.000 0.745 107 E HN -0.052 nan 8.360 nan 0.000 0.458 108 K N 1.439 121.814 120.400 -0.041 0.000 2.025 108 K HA -0.047 4.273 4.320 0.001 0.000 0.207 108 K C 2.014 178.526 176.600 -0.145 0.000 1.049 108 K CA 1.694 57.940 56.287 -0.068 0.000 0.933 108 K CB -0.434 32.023 32.500 -0.070 0.000 0.714 108 K HN 0.322 nan 8.250 nan 0.000 0.438 109 I N 0.599 121.035 120.570 -0.224 0.000 2.394 109 I HA -0.219 3.951 4.170 0.001 0.000 0.251 109 I C 1.931 177.901 176.117 -0.246 0.000 1.136 109 I CA 1.089 62.125 61.300 -0.440 0.000 1.425 109 I CB -0.192 37.477 38.000 -0.552 0.000 1.079 109 I HN 0.133 nan 8.210 nan 0.000 0.425 110 S N 0.062 115.693 115.700 -0.115 0.000 2.383 110 S HA -0.228 4.242 4.470 0.001 0.000 0.227 110 S C 1.960 176.552 174.600 -0.013 0.000 1.026 110 S CA 1.125 59.304 58.200 -0.034 0.000 0.981 110 S CB -0.266 62.926 63.200 -0.014 0.000 0.818 110 S HN 0.508 nan 8.310 nan 0.000 0.472 111 Q N 0.857 120.641 119.800 -0.026 0.000 2.135 111 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 111 Q C 1.099 177.108 176.000 0.015 0.000 0.981 111 Q CA 1.121 56.920 55.803 -0.006 0.000 0.856 111 Q CB -0.017 28.712 28.738 -0.016 0.000 0.902 111 Q HN 0.173 nan 8.270 nan 0.000 0.425 112 R N -0.724 119.789 120.500 0.021 0.000 2.335 112 R HA 0.126 4.466 4.340 0.001 0.000 0.223 112 R C 1.066 177.458 176.300 0.153 0.000 0.940 112 R CA 0.720 56.883 56.100 0.105 0.000 1.086 112 R CB 0.093 30.524 30.300 0.219 0.000 1.073 112 R HN 0.556 nan 8.270 nan 0.000 0.504 113 G N -0.760 108.097 108.800 0.096 0.000 2.179 113 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 113 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 113 G C 0.542 175.515 174.900 0.120 0.000 0.990 113 G CA -0.259 44.903 45.100 0.103 0.000 0.646 113 G HN 0.572 nan 8.290 nan 0.000 0.517 114 G N 0.240 109.110 108.800 0.117 0.000 2.441 114 G HA2 0.432 4.393 3.960 0.001 0.000 0.243 114 G HA3 0.432 4.393 3.960 0.001 0.000 0.243 114 G C 0.030 174.982 174.900 0.087 0.000 1.281 114 G CA 0.409 45.570 45.100 0.103 0.000 0.854 114 G HN 0.494 nan 8.290 nan 0.000 0.560 115 K N 1.718 122.182 120.400 0.106 0.000 2.234 115 K HA 0.276 4.597 4.320 0.001 0.000 0.277 115 K C -0.171 176.511 176.600 0.137 0.000 1.038 115 K CA -0.394 55.964 56.287 0.118 0.000 0.888 115 K CB 0.580 33.148 32.500 0.115 0.000 1.091 115 K HN 0.382 nan 8.250 nan 0.000 0.467 116 T N 3.101 117.739 114.554 0.140 0.000 2.794 116 T HA 0.206 4.556 4.350 0.001 0.000 0.296 116 T C -0.508 174.203 174.700 0.017 0.000 0.949 116 T CA -0.384 61.775 62.100 0.098 0.000 1.101 116 T CB 1.006 69.885 68.868 0.018 0.000 0.905 116 T HN 0.283 nan 8.240 nan 0.000 0.516 117 V N 2.198 122.104 119.914 -0.013 0.000 2.823 117 V HA 0.750 4.871 4.120 0.001 0.000 0.312 117 V C 0.712 176.747 176.094 -0.099 0.000 1.072 117 V CA 0.062 62.336 62.300 -0.043 0.000 0.937 117 V CB 1.821 33.625 31.823 -0.031 0.000 1.013 117 V HN 1.124 nan 8.190 nan 0.000 0.430 118 G N 3.183 111.965 108.800 -0.030 0.000 2.141 118 G HA2 -0.213 3.747 3.960 0.001 0.000 0.195 118 G HA3 -0.213 3.747 3.960 0.001 0.000 0.195 118 G C -0.284 174.875 174.900 0.433 0.000 1.012 118 G CA -0.364 44.820 45.100 0.141 0.000 0.696 118 G HN 0.618 nan 8.290 nan 0.000 0.508 119 Y N -0.529 119.991 120.300 0.366 0.000 2.805 119 Y HA 0.358 4.908 4.550 0.001 0.000 0.337 119 Y C 0.995 177.192 175.900 0.495 0.000 1.252 119 Y CA 0.465 58.782 58.100 0.363 0.000 1.515 119 Y CB 0.503 39.094 38.460 0.218 0.000 1.305 119 Y HN 0.340 nan 8.280 nan 0.000 0.600 120 W N 3.197 124.729 121.300 0.386 0.000 2.785 120 W HA 0.365 5.025 4.660 0.000 0.000 0.333 120 W C -0.612 176.066 176.519 0.265 0.000 1.062 120 W CA -1.096 56.437 57.345 0.313 0.000 1.233 120 W CB 2.065 31.663 29.460 0.231 0.000 1.413 120 W HN 0.441 nan 8.180 nan 0.000 0.489 121 S N 1.601 117.073 115.700 -0.380 0.000 2.549 121 S HA -0.027 4.444 4.470 0.001 0.000 0.286 121 S C 1.400 175.952 174.600 -0.079 0.000 1.314 121 S CA 0.892 58.923 58.200 -0.281 0.000 1.062 121 S CB 0.960 63.927 63.200 -0.388 0.000 0.865 121 S HN 0.517 nan 8.310 nan 0.000 0.498 122 T N 1.105 115.622 114.554 -0.063 0.000 3.129 122 T HA 0.098 4.448 4.350 0.001 0.000 0.251 122 T C 0.274 175.217 174.700 0.405 0.000 1.117 122 T CA -0.038 62.083 62.100 0.035 0.000 1.034 122 T CB -0.366 68.382 68.868 -0.200 0.000 0.968 122 T HN 0.621 nan 8.240 nan 0.000 0.526 123 D N 1.167 121.696 120.400 0.215 0.000 2.450 123 D HA 0.392 5.032 4.640 0.001 0.000 0.247 123 D C 1.388 177.785 176.300 0.161 0.000 1.162 123 D CA 1.631 55.721 54.000 0.150 0.000 0.879 123 D CB -0.241 40.571 40.800 0.019 0.000 1.163 123 D HN 0.393 nan 8.370 nan 0.000 0.472 124 G N 2.466 111.322 108.800 0.093 0.000 2.159 124 G HA2 -0.229 3.731 3.960 0.001 0.000 0.227 124 G HA3 -0.229 3.731 3.960 0.001 0.000 0.227 124 G C -0.404 174.392 174.900 -0.174 0.000 0.986 124 G CA -0.053 44.997 45.100 -0.084 0.000 0.651 124 G HN 0.470 nan 8.290 nan 0.000 0.523 125 Y N 0.909 121.352 120.300 0.239 0.000 2.409 125 Y HA 0.581 5.131 4.550 0.001 0.000 0.343 125 Y C -0.345 175.727 175.900 0.286 0.000 0.973 125 Y CA -1.194 57.088 58.100 0.303 0.000 1.064 125 Y CB 1.723 40.504 38.460 0.535 0.000 1.207 125 Y HN 0.003 nan 8.280 nan 0.000 0.452 126 D N 4.917 125.496 120.400 0.299 0.000 2.441 126 D HA 0.343 4.984 4.640 0.001 0.000 0.231 126 D C -0.956 175.449 176.300 0.174 0.000 1.073 126 D CA 0.086 54.172 54.000 0.145 0.000 0.850 126 D CB 1.012 41.832 40.800 0.033 0.000 1.062 126 D HN 0.397 nan 8.370 nan 0.000 0.524 127 F N -0.139 119.814 119.950 0.004 0.000 2.685 127 F HA 0.474 5.002 4.527 0.001 0.000 0.315 127 F C 0.264 176.096 175.800 0.055 0.000 1.126 127 F CA -1.028 56.977 58.000 0.008 0.000 0.950 127 F CB 0.758 39.802 39.000 0.074 0.000 1.360 127 F HN -0.206 nan 8.300 nan 0.000 0.469 128 N N -0.402 118.369 118.700 0.118 0.000 2.436 128 N HA 0.147 4.888 4.740 0.001 0.000 0.178 128 N C -0.817 174.748 175.510 0.093 0.000 1.026 128 N CA 0.862 53.920 53.050 0.014 0.000 0.880 128 N CB 0.111 38.634 38.487 0.060 0.000 1.061 128 N HN 0.741 nan 8.380 nan 0.000 0.434 129 D N -1.596 118.999 120.400 0.325 0.000 2.622 129 D HA 0.437 5.078 4.640 0.001 0.000 0.255 129 D C -1.628 174.929 176.300 0.429 0.000 1.246 129 D CA -0.363 53.837 54.000 0.333 0.000 0.795 129 D CB 1.802 42.705 40.800 0.172 0.000 1.369 129 D HN -0.101 nan 8.370 nan 0.000 0.425 130 S N 0.383 116.273 115.700 0.316 0.000 2.543 130 S HA 0.298 4.769 4.470 0.001 0.000 0.273 130 S C -0.148 174.520 174.600 0.114 0.000 1.152 130 S CA -0.591 57.734 58.200 0.208 0.000 0.910 130 S CB 1.229 64.570 63.200 0.236 0.000 1.105 130 S HN 0.390 nan 8.310 nan 0.000 0.465 131 K N 2.195 122.617 120.400 0.037 0.000 2.486 131 K HA 0.123 4.443 4.320 0.001 0.000 0.194 131 K C 1.497 178.086 176.600 -0.019 0.000 1.033 131 K CA 0.820 57.106 56.287 -0.001 0.000 1.004 131 K CB -0.013 32.461 32.500 -0.043 0.000 0.798 131 K HN 0.578 nan 8.250 nan 0.000 0.495 132 A N 0.668 123.484 122.820 -0.006 0.000 2.251 132 A HA 0.059 4.380 4.320 0.001 0.000 0.209 132 A C 0.338 178.000 177.584 0.129 0.000 1.187 132 A CA 0.005 52.042 52.037 -0.000 0.000 0.823 132 A CB 0.074 19.019 19.000 -0.092 0.000 0.846 132 A HN 0.049 nan 8.150 nan 0.000 0.486 133 L N 1.511 122.806 121.223 0.120 0.000 2.418 133 L HA 0.243 4.583 4.340 0.001 0.000 0.274 133 L C 0.078 176.987 176.870 0.066 0.000 1.135 133 L CA 0.499 55.390 54.840 0.085 0.000 0.870 133 L CB 0.204 42.306 42.059 0.072 0.000 1.154 133 L HN 0.174 nan 8.230 nan 0.000 0.462 134 R N 3.853 124.399 120.500 0.076 0.000 2.443 134 R HA 0.222 4.562 4.340 0.001 0.000 0.287 134 R C -0.294 175.990 176.300 -0.026 0.000 1.425 134 R CA -0.678 55.455 56.100 0.054 0.000 1.300 134 R CB -0.002 30.397 30.300 0.165 0.000 1.129 134 R HN 0.561 nan 8.270 nan 0.000 0.577 135 N N 1.117 119.799 118.700 -0.030 0.000 2.648 135 N HA -0.216 4.524 4.740 0.001 0.000 0.265 135 N C 0.828 176.301 175.510 -0.063 0.000 1.100 135 N CA 1.392 54.411 53.050 -0.052 0.000 0.715 135 N CB -0.678 37.763 38.487 -0.078 0.000 0.881 135 N HN 0.974 nan 8.380 nan 0.000 0.548 136 G N -0.971 107.798 108.800 -0.051 0.000 2.189 136 G HA2 -0.340 3.620 3.960 0.001 0.000 0.267 136 G HA3 -0.340 3.620 3.960 0.001 0.000 0.267 136 G C 0.008 174.852 174.900 -0.094 0.000 0.975 136 G CA 0.967 46.027 45.100 -0.066 0.000 0.644 136 G HN 0.467 nan 8.290 nan 0.000 0.537 137 K N -0.626 119.729 120.400 -0.076 0.000 2.375 137 K HA 0.661 4.982 4.320 0.001 0.000 0.249 137 K C -0.308 176.311 176.600 0.032 0.000 0.942 137 K CA -1.106 55.165 56.287 -0.027 0.000 0.806 137 K CB 1.101 33.631 32.500 0.051 0.000 1.227 137 K HN -0.031 nan 8.250 nan 0.000 0.430 138 F N 0.853 120.884 119.950 0.136 0.000 2.459 138 F HA 0.026 4.553 4.527 0.000 0.000 0.346 138 F C 1.913 177.834 175.800 0.203 0.000 1.128 138 F CA -0.404 57.646 58.000 0.084 0.000 1.268 138 F CB 0.566 39.577 39.000 0.018 0.000 1.161 138 F HN 0.251 nan 8.300 nan 0.000 0.583 139 V N 2.231 122.334 119.914 0.315 0.000 2.913 139 V HA 0.116 4.236 4.120 0.001 0.000 0.260 139 V C 0.903 177.058 176.094 0.101 0.000 1.098 139 V CA 1.850 64.239 62.300 0.148 0.000 1.121 139 V CB -0.642 31.133 31.823 -0.080 0.000 0.714 139 V HN 0.871 nan 8.190 nan 0.000 0.487 140 G N -1.414 107.474 108.800 0.147 0.000 2.634 140 G HA2 0.427 4.387 3.960 0.001 0.000 0.309 140 G HA3 0.427 4.387 3.960 0.001 0.000 0.309 140 G C -1.663 173.108 174.900 -0.215 0.000 1.299 140 G CA -0.571 44.604 45.100 0.125 0.000 0.798 140 G HN 0.045 nan 8.290 nan 0.000 0.490 141 L N 1.345 122.041 121.223 -0.880 0.000 2.477 141 L HA 0.617 4.957 4.340 0.001 0.000 0.272 141 L C 0.690 177.071 176.870 -0.815 0.000 1.157 141 L CA -0.064 53.942 54.840 -1.391 0.000 0.889 141 L CB 0.326 41.056 42.059 -2.214 0.000 1.158 141 L HN 0.848 nan 8.230 nan 0.000 0.473 142 A N 7.218 129.635 122.820 -0.673 0.000 2.249 142 A HA 0.679 5.000 4.320 0.001 0.000 0.314 142 A C -0.778 176.731 177.584 -0.125 0.000 1.290 142 A CA -0.572 51.116 52.037 -0.583 0.000 0.893 142 A CB 0.161 18.478 19.000 -1.138 0.000 1.165 142 A HN 0.733 nan 8.150 nan 0.000 0.530 143 L N 1.782 122.941 121.223 -0.107 0.000 2.334 143 L HA 0.580 4.920 4.340 0.001 0.000 0.273 143 L C -0.609 176.354 176.870 0.156 0.000 1.013 143 L CA -0.785 54.086 54.840 0.051 0.000 0.816 143 L CB 2.085 44.130 42.059 -0.024 0.000 1.278 143 L HN 0.635 nan 8.230 nan 0.000 0.431 144 D N 0.938 121.453 120.400 0.190 0.000 2.402 144 D HA 0.140 4.780 4.640 0.001 0.000 0.252 144 D C 0.144 176.509 176.300 0.108 0.000 1.294 144 D CA -0.260 53.857 54.000 0.195 0.000 0.948 144 D CB 1.759 42.700 40.800 0.236 0.000 1.202 144 D HN 0.509 nan 8.370 nan 0.000 0.561 145 E N 1.603 121.855 120.200 0.087 0.000 2.435 145 E HA -0.005 4.345 4.350 0.001 0.000 0.195 145 E C 0.859 177.490 176.600 0.051 0.000 1.029 145 E CA 0.690 57.125 56.400 0.057 0.000 0.865 145 E CB 0.445 30.175 29.700 0.050 0.000 0.833 145 E HN 0.422 nan 8.360 nan 0.000 0.510 146 D N -0.275 120.163 120.400 0.063 0.000 2.183 146 D HA -0.008 4.633 4.640 0.001 0.000 0.205 146 D C 1.031 177.349 176.300 0.030 0.000 0.962 146 D CA 0.697 54.726 54.000 0.047 0.000 0.849 146 D CB 0.187 41.021 40.800 0.057 0.000 0.978 146 D HN 0.178 nan 8.370 nan 0.000 0.488 147 N N -0.017 118.703 118.700 0.033 0.000 2.317 147 N HA 0.052 4.792 4.740 0.001 0.000 0.199 147 N C 0.294 175.810 175.510 0.011 0.000 1.145 147 N CA 0.203 53.261 53.050 0.013 0.000 0.882 147 N CB 0.969 39.456 38.487 -0.001 0.000 1.113 147 N HN 0.174 nan 8.380 nan 0.000 0.486 148 Q N 0.296 120.110 119.800 0.024 0.000 2.227 148 Q HA 0.189 4.529 4.340 0.001 0.000 0.332 148 Q C 0.528 176.541 176.000 0.021 0.000 0.878 148 Q CA -0.122 55.689 55.803 0.014 0.000 1.120 148 Q CB 0.754 29.495 28.738 0.006 0.000 1.315 148 Q HN 0.167 nan 8.270 nan 0.000 0.414 149 S N 0.155 115.867 115.700 0.020 0.000 2.442 149 S HA -0.166 4.304 4.470 0.001 0.000 0.236 149 S C 1.419 176.026 174.600 0.010 0.000 1.007 149 S CA 1.446 59.657 58.200 0.018 0.000 0.965 149 S CB -0.098 63.112 63.200 0.017 0.000 0.773 149 S HN 0.543 nan 8.310 nan 0.000 0.504 150 D N 1.326 121.730 120.400 0.008 0.000 2.363 150 D HA -0.008 4.632 4.640 0.001 0.000 0.220 150 D C 1.525 177.829 176.300 0.007 0.000 0.994 150 D CA 0.290 54.293 54.000 0.005 0.000 0.890 150 D CB -0.235 40.566 40.800 0.003 0.000 0.906 150 D HN 0.485 nan 8.370 nan 0.000 0.530 151 L N -0.043 121.186 121.223 0.010 0.000 2.664 151 L HA 0.098 4.439 4.340 0.001 0.000 0.233 151 L C 2.096 178.981 176.870 0.024 0.000 1.113 151 L CA 0.120 54.971 54.840 0.018 0.000 0.896 151 L CB 0.126 42.192 42.059 0.011 0.000 1.163 151 L HN -0.096 nan 8.230 nan 0.000 0.497 152 T N -0.350 114.211 114.554 0.011 0.000 2.746 152 T HA -0.166 4.184 4.350 0.001 0.000 0.267 152 T C 1.337 176.024 174.700 -0.021 0.000 1.039 152 T CA 1.601 63.696 62.100 -0.008 0.000 1.142 152 T CB -0.085 68.776 68.868 -0.012 0.000 0.866 152 T HN 0.250 nan 8.240 nan 0.000 0.444 153 D N 1.008 121.402 120.400 -0.011 0.000 2.144 153 D HA -0.067 4.573 4.640 0.001 0.000 0.200 153 D C 1.971 178.271 176.300 0.001 0.000 0.978 153 D CA 0.876 54.868 54.000 -0.014 0.000 0.833 153 D CB -0.326 40.468 40.800 -0.009 0.000 0.961 153 D HN 0.287 nan 8.370 nan 0.000 0.470 154 D N 0.041 120.455 120.400 0.024 0.000 2.149 154 D HA -0.028 4.612 4.640 0.001 0.000 0.201 154 D C 2.150 178.508 176.300 0.098 0.000 0.972 154 D CA 0.459 54.492 54.000 0.054 0.000 0.835 154 D CB 0.001 40.837 40.800 0.059 0.000 0.966 154 D HN 0.169 nan 8.370 nan 0.000 0.476 155 R N 0.243 120.798 120.500 0.093 0.000 2.073 155 R HA -0.008 4.333 4.340 0.001 0.000 0.234 155 R C 2.529 178.807 176.300 -0.036 0.000 1.134 155 R CA 0.709 56.872 56.100 0.104 0.000 0.952 155 R CB -0.223 30.099 30.300 0.038 0.000 0.850 155 R HN 0.208 nan 8.270 nan 0.000 0.433 156 I N 1.023 121.552 120.570 -0.068 0.000 2.179 156 I HA -0.307 3.863 4.170 0.001 0.000 0.242 156 I C 2.131 178.247 176.117 -0.003 0.000 1.088 156 I CA 1.506 62.769 61.300 -0.062 0.000 1.357 156 I CB -0.223 37.722 38.000 -0.092 0.000 1.051 156 I HN 0.141 nan 8.210 nan 0.000 0.409 157 K N 0.120 120.518 120.400 -0.003 0.000 2.032 157 K HA -0.199 4.121 4.320 0.001 0.000 0.209 157 K C 2.354 178.971 176.600 0.028 0.000 1.048 157 K CA 1.835 58.115 56.287 -0.012 0.000 0.927 157 K CB -0.315 32.185 32.500 0.000 0.000 0.712 157 K HN 0.147 nan 8.250 nan 0.000 0.441 158 S N -0.147 115.626 115.700 0.122 0.000 2.383 158 S HA -0.164 4.306 4.470 0.001 0.000 0.227 158 S C 1.631 176.403 174.600 0.288 0.000 1.026 158 S CA 0.856 59.190 58.200 0.223 0.000 0.981 158 S CB -0.207 63.216 63.200 0.372 0.000 0.818 158 S HN 0.506 nan 8.310 nan 0.000 0.472 159 W N 1.649 122.939 121.300 -0.016 0.000 2.409 159 W HA 0.037 4.698 4.660 0.001 0.000 0.299 159 W C 1.992 178.431 176.519 -0.133 0.000 1.203 159 W CA 0.880 58.164 57.345 -0.102 0.000 1.298 159 W CB -0.644 28.545 29.460 -0.452 0.000 1.127 159 W HN 0.071 nan 8.180 nan 0.000 0.528 160 V N 1.359 121.182 119.914 -0.151 0.000 2.343 160 V HA -0.304 3.816 4.120 0.001 0.000 0.247 160 V C 2.497 178.313 176.094 -0.464 0.000 1.051 160 V CA 2.126 64.118 62.300 -0.514 0.000 1.036 160 V CB -1.713 29.749 31.823 -0.601 0.000 0.654 160 V HN 0.273 nan 8.190 nan 0.000 0.451 161 A N -0.711 121.965 122.820 -0.239 0.000 1.908 161 A HA -0.333 3.987 4.320 0.001 0.000 0.218 161 A C 2.274 179.784 177.584 -0.123 0.000 1.181 161 A CA 2.252 54.199 52.037 -0.150 0.000 0.627 161 A CB -0.563 18.404 19.000 -0.054 0.000 0.818 161 A HN 0.616 nan 8.150 nan 0.000 0.445 162 Q N -0.407 119.332 119.800 -0.101 0.000 2.084 162 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 162 Q C 1.990 177.858 176.000 -0.221 0.000 0.978 162 Q CA 1.460 57.210 55.803 -0.088 0.000 0.844 162 Q CB -0.220 28.533 28.738 0.025 0.000 0.898 162 Q HN 0.687 nan 8.270 nan 0.000 0.426 163 L N 0.345 121.317 121.223 -0.418 0.000 2.141 163 L HA -0.171 4.169 4.340 0.001 0.000 0.209 163 L C 2.426 179.146 176.870 -0.249 0.000 1.094 163 L CA 1.145 55.656 54.840 -0.548 0.000 0.763 163 L CB -0.308 41.338 42.059 -0.689 0.000 0.908 163 L HN 0.187 nan 8.230 nan 0.000 0.437 164 K N -0.408 119.934 120.400 -0.097 0.000 2.097 164 K HA -0.112 4.208 4.320 0.001 0.000 0.206 164 K C 2.295 178.919 176.600 0.040 0.000 1.049 164 K CA 1.420 57.744 56.287 0.062 0.000 0.933 164 K CB -0.054 32.442 32.500 -0.006 0.000 0.717 164 K HN 0.152 nan 8.250 nan 0.000 0.442 165 S N 1.083 116.772 115.700 -0.018 0.000 2.371 165 S HA -0.101 4.369 4.470 0.001 0.000 0.224 165 S C 1.631 176.245 174.600 0.024 0.000 1.029 165 S CA 1.102 59.306 58.200 0.007 0.000 0.978 165 S CB -0.042 63.156 63.200 -0.002 0.000 0.833 165 S HN 0.328 nan 8.310 nan 0.000 0.466 166 E N -0.215 119.964 120.200 -0.035 0.000 2.216 166 E HA 0.022 4.372 4.350 0.001 0.000 0.192 166 E C 0.963 177.644 176.600 0.135 0.000 0.988 166 E CA 0.626 57.016 56.400 -0.018 0.000 0.834 166 E CB -0.034 29.577 29.700 -0.149 0.000 0.772 166 E HN 0.415 nan 8.360 nan 0.000 0.479 167 F N 0.092 120.076 119.950 0.056 0.000 2.754 167 F HA 0.236 4.764 4.527 0.000 0.000 0.297 167 F C 1.491 177.287 175.800 -0.007 0.000 1.122 167 F CA 0.599 58.631 58.000 0.053 0.000 1.400 167 F CB 0.365 39.336 39.000 -0.048 0.000 1.117 167 F HN 0.016 nan 8.300 nan 0.000 0.587 168 G N 1.216 110.130 108.800 0.190 0.000 2.248 168 G HA2 -0.236 3.724 3.960 0.001 0.000 0.252 168 G HA3 -0.236 3.724 3.960 0.001 0.000 0.252 168 G C -0.281 174.649 174.900 0.050 0.000 1.085 168 G CA 0.037 45.199 45.100 0.102 0.000 0.845 168 G HN 0.259 nan 8.290 nan 0.000 0.494 169 L N 0.000 121.267 121.223 0.073 0.000 2.949 169 L HA 0.000 4.340 4.340 0.001 0.000 0.249 169 L CA 0.000 54.874 54.840 0.057 0.000 0.813 169 L CB 0.000 42.126 42.059 0.111 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502