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 3jse_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.745 174.700 0.076 0.000 1.109 1 T CA 0.000 62.140 62.100 0.067 0.000 1.349 1 T CB 0.000 68.906 68.868 0.064 0.000 0.612 2 T N 2.353 116.945 114.554 0.063 0.000 2.937 2 T HA 0.725 5.075 4.350 -0.000 0.000 0.297 2 T C -0.413 174.311 174.700 0.040 0.000 0.991 2 T CA -0.723 61.415 62.100 0.062 0.000 0.990 2 T CB 1.488 70.395 68.868 0.065 0.000 0.991 2 T HN 0.873 nan 8.240 nan 0.000 0.440 3 T N 0.006 114.583 114.554 0.038 0.000 2.907 3 T HA 0.864 5.214 4.350 -0.000 0.000 0.292 3 T C -1.032 173.669 174.700 0.000 0.000 1.043 3 T CA -0.825 61.290 62.100 0.025 0.000 1.003 3 T CB 1.972 70.866 68.868 0.044 0.000 1.084 3 T HN 0.509 nan 8.240 nan 0.000 0.483 4 V N 0.777 120.682 119.914 -0.014 0.000 2.971 4 V HA 0.918 5.038 4.120 -0.000 0.000 0.309 4 V C -0.479 175.600 176.094 -0.024 0.000 1.130 4 V CA -0.008 62.262 62.300 -0.050 0.000 0.964 4 V CB 2.047 33.817 31.823 -0.088 0.000 1.029 4 V HN 1.504 nan 8.190 nan 0.000 0.427 5 G N 5.563 114.349 108.800 -0.022 0.000 2.707 5 G HA2 0.714 4.674 3.960 -0.000 0.000 0.299 5 G HA3 0.714 4.674 3.960 -0.000 0.000 0.299 5 G C -1.234 173.673 174.900 0.012 0.000 1.442 5 G CA -0.369 44.737 45.100 0.010 0.000 1.009 5 G HN 1.320 nan 8.290 nan 0.000 0.515 6 I N -0.253 120.332 120.570 0.026 0.000 2.892 6 I HA 0.912 5.082 4.170 -0.000 0.000 0.306 6 I C -0.135 176.034 176.117 0.087 0.000 1.078 6 I CA -1.008 60.330 61.300 0.063 0.000 1.032 6 I CB 2.763 40.820 38.000 0.094 0.000 1.229 6 I HN 0.497 nan 8.210 nan 0.000 0.435 7 T N 2.323 116.952 114.554 0.125 0.000 2.918 7 T HA 0.810 5.160 4.350 -0.000 0.000 0.286 7 T C -0.472 174.326 174.700 0.163 0.000 1.026 7 T CA -0.652 61.508 62.100 0.099 0.000 1.031 7 T CB 2.010 70.902 68.868 0.040 0.000 1.046 7 T HN 0.678 nan 8.240 nan 0.000 0.479 8 L N 0.373 121.643 121.223 0.078 0.000 2.205 8 L HA 0.568 4.908 4.340 -0.000 0.000 0.242 8 L C 1.593 178.468 176.870 0.008 0.000 1.115 8 L CA -1.336 53.531 54.840 0.046 0.000 0.987 8 L CB 1.125 43.196 42.059 0.018 0.000 1.568 8 L HN 0.657 nan 8.230 nan 0.000 0.450 9 K N 0.241 120.635 120.400 -0.010 0.000 2.000 9 K HA -0.153 4.167 4.320 -0.000 0.000 0.218 9 K C 0.246 176.830 176.600 -0.027 0.000 1.053 9 K CA 2.174 58.449 56.287 -0.020 0.000 0.946 9 K CB 0.050 32.537 32.500 -0.022 0.000 0.723 9 K HN 0.535 nan 8.250 nan 0.000 0.446 10 D N -0.991 119.396 120.400 -0.023 0.000 2.819 10 D HA 0.293 4.933 4.640 -0.000 0.000 0.326 10 D C -1.238 175.053 176.300 -0.015 0.000 1.408 10 D CA 0.099 54.083 54.000 -0.026 0.000 0.811 10 D CB 1.186 41.972 40.800 -0.023 0.000 1.148 10 D HN 0.257 nan 8.370 nan 0.000 0.457 11 A N 0.001 122.816 122.820 -0.010 0.000 2.604 11 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 11 A C -1.260 176.331 177.584 0.012 0.000 1.067 11 A CA -0.548 51.491 52.037 0.003 0.000 0.683 11 A CB 1.843 20.843 19.000 0.000 0.000 1.281 11 A HN -0.044 nan 8.150 nan 0.000 0.407 12 V N 1.707 121.633 119.914 0.020 0.000 2.604 12 V HA 0.565 4.685 4.120 -0.000 0.000 0.305 12 V C -0.672 175.424 176.094 0.004 0.000 1.043 12 V CA -0.249 62.068 62.300 0.028 0.000 0.888 12 V CB 1.607 33.463 31.823 0.056 0.000 0.995 12 V HN 0.712 nan 8.190 nan 0.000 0.429 13 I N 5.092 125.665 120.570 0.005 0.000 2.433 13 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 13 I C -0.398 175.709 176.117 -0.017 0.000 1.001 13 I CA -0.297 60.989 61.300 -0.023 0.000 1.119 13 I CB 1.844 39.834 38.000 -0.017 0.000 1.289 13 I HN 0.418 nan 8.210 nan 0.000 0.438 14 M N 5.423 125.000 119.600 -0.038 0.000 2.395 14 M HA 0.794 5.274 4.480 -0.000 0.000 0.307 14 M C -0.853 175.428 176.300 -0.032 0.000 1.091 14 M CA -0.528 54.763 55.300 -0.015 0.000 0.919 14 M CB 2.502 35.114 32.600 0.019 0.000 1.662 14 M HN 0.659 nan 8.290 nan 0.000 0.440 15 A N 1.475 124.282 122.820 -0.022 0.000 2.539 15 A HA 0.989 5.309 4.320 -0.000 0.000 0.296 15 A C -0.603 176.972 177.584 -0.015 0.000 1.073 15 A CA -0.579 51.442 52.037 -0.027 0.000 0.700 15 A CB 1.876 20.855 19.000 -0.034 0.000 1.296 15 A HN 0.833 nan 8.150 nan 0.000 0.405 16 T N -1.416 113.127 114.554 -0.018 0.000 2.812 16 T HA 0.764 5.114 4.350 -0.000 0.000 0.294 16 T C -0.515 174.178 174.700 -0.011 0.000 1.159 16 T CA -0.419 61.676 62.100 -0.008 0.000 1.008 16 T CB 1.501 70.365 68.868 -0.006 0.000 1.289 16 T HN 0.939 nan 8.240 nan 0.000 0.514 17 E N 0.216 120.416 120.200 0.000 0.000 2.518 17 E HA 0.649 4.999 4.350 -0.000 0.000 0.248 17 E C 0.292 176.894 176.600 0.003 0.000 1.028 17 E CA -1.121 55.279 56.400 0.000 0.000 0.922 17 E CB 0.829 30.534 29.700 0.008 0.000 1.299 17 E HN 0.515 nan 8.360 nan 0.000 0.457 18 R N -0.500 120.005 120.500 0.008 0.000 2.535 18 R HA 0.236 4.576 4.340 -0.000 0.000 0.323 18 R C 0.007 176.327 176.300 0.033 0.000 0.979 18 R CA -0.314 55.793 56.100 0.011 0.000 1.120 18 R CB 0.461 30.762 30.300 0.003 0.000 1.306 18 R HN 0.482 nan 8.270 nan 0.000 0.540 19 R N 1.306 121.830 120.500 0.039 0.000 2.441 19 R HA 0.295 4.635 4.340 -0.000 0.000 0.284 19 R C -0.820 175.519 176.300 0.064 0.000 1.070 19 R CA -0.051 56.081 56.100 0.053 0.000 1.047 19 R CB 0.977 31.304 30.300 0.045 0.000 1.016 19 R HN -0.233 nan 8.270 nan 0.000 0.477 20 V N 3.871 123.835 119.914 0.082 0.000 2.444 20 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 20 V C -0.400 175.724 176.094 0.050 0.000 1.022 20 V CA -0.749 61.603 62.300 0.086 0.000 0.850 20 V CB 1.689 33.602 31.823 0.151 0.000 0.992 20 V HN 1.003 nan 8.190 nan 0.000 0.426 21 T N 2.223 116.799 114.554 0.036 0.000 2.824 21 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 21 T C -0.305 174.393 174.700 -0.003 0.000 0.993 21 T CA -0.614 61.498 62.100 0.019 0.000 0.967 21 T CB 1.721 70.622 68.868 0.055 0.000 0.960 21 T HN 0.496 nan 8.240 nan 0.000 0.441 22 M N 3.395 122.960 119.600 -0.059 0.000 2.664 22 M HA 0.239 4.719 4.480 -0.000 0.000 0.332 22 M C 0.231 176.563 176.300 0.053 0.000 1.354 22 M CA 0.563 55.839 55.300 -0.040 0.000 1.399 22 M CB -1.262 31.252 32.600 -0.144 0.000 1.224 22 M HN 1.173 nan 8.290 nan 0.000 0.479 23 E N 1.700 121.935 120.200 0.059 0.000 2.880 23 E HA -0.350 4.000 4.350 -0.000 0.000 0.305 23 E C 0.385 177.041 176.600 0.094 0.000 1.377 23 E CA 2.239 58.684 56.400 0.076 0.000 1.484 23 E CB -0.704 29.047 29.700 0.086 0.000 1.884 23 E HN 0.922 nan 8.360 nan 0.000 0.555 24 N N 0.187 118.951 118.700 0.107 0.000 2.515 24 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 24 N C 0.317 175.919 175.510 0.153 0.000 1.109 24 N CA 0.435 53.543 53.050 0.097 0.000 0.903 24 N CB 0.068 38.590 38.487 0.057 0.000 0.969 24 N HN 0.118 nan 8.380 nan 0.000 0.450 25 F N 2.418 122.363 119.950 -0.007 0.000 2.413 25 F HA 0.393 4.920 4.527 -0.000 0.000 0.359 25 F C -0.246 175.536 175.800 -0.029 0.000 1.122 25 F CA -2.462 55.526 58.000 -0.019 0.000 1.160 25 F CB 0.050 39.037 39.000 -0.023 0.000 1.146 25 F HN -0.060 nan 8.300 nan 0.000 0.514 26 I N 8.329 129.149 120.570 0.415 0.000 2.372 26 I HA -0.058 4.112 4.170 -0.000 0.000 0.298 26 I C 1.427 177.601 176.117 0.096 0.000 1.137 26 I CA -0.036 61.373 61.300 0.183 0.000 1.314 26 I CB 0.381 38.452 38.000 0.118 0.000 1.444 26 I HN 0.616 nan 8.210 nan 0.000 0.541 27 M N 4.184 123.668 119.600 -0.193 0.000 2.156 27 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 27 M C 0.584 176.492 176.300 -0.654 0.000 1.067 27 M CA 1.555 56.517 55.300 -0.564 0.000 1.131 27 M CB -0.294 31.864 32.600 -0.737 0.000 1.368 27 M HN 0.495 nan 8.290 nan 0.000 0.416 28 H N -0.242 118.814 119.070 -0.024 0.000 2.759 28 H HA 0.289 4.845 4.556 -0.000 0.000 0.354 28 H C 0.051 175.385 175.328 0.011 0.000 1.074 28 H CA -0.317 55.729 56.048 -0.004 0.000 1.226 28 H CB 1.290 31.044 29.762 -0.013 0.000 1.648 28 H HN 0.056 nan 8.280 nan 0.000 0.529 29 K N 0.910 121.386 120.400 0.126 0.000 2.356 29 K HA 0.106 4.426 4.320 -0.000 0.000 0.195 29 K C 0.086 176.723 176.600 0.063 0.000 1.037 29 K CA 0.405 56.738 56.287 0.077 0.000 1.014 29 K CB 0.603 33.136 32.500 0.055 0.000 0.815 29 K HN 0.314 nan 8.250 nan 0.000 0.507 30 N N 1.477 120.217 118.700 0.067 0.000 2.813 30 N HA 0.122 4.862 4.740 -0.000 0.000 0.282 30 N C -0.449 175.068 175.510 0.012 0.000 1.748 30 N CA -0.111 52.957 53.050 0.030 0.000 0.860 30 N CB 1.516 40.013 38.487 0.016 0.000 1.204 30 N HN 0.095 nan 8.380 nan 0.000 0.490 31 G N 0.312 109.124 108.800 0.021 0.000 2.599 31 G HA2 0.244 4.204 3.960 -0.000 0.000 0.264 31 G HA3 0.244 4.204 3.960 -0.000 0.000 0.264 31 G C -0.248 174.643 174.900 -0.016 0.000 1.200 31 G CA -0.259 44.841 45.100 -0.000 0.000 0.896 31 G HN 0.159 nan 8.290 nan 0.000 0.536 32 K N -0.214 120.177 120.400 -0.014 0.000 2.323 32 K HA 0.373 4.693 4.320 -0.000 0.000 0.259 32 K C -0.008 176.534 176.600 -0.096 0.000 0.947 32 K CA -0.590 55.621 56.287 -0.126 0.000 0.819 32 K CB 1.103 33.474 32.500 -0.216 0.000 1.109 32 K HN 0.435 nan 8.250 nan 0.000 0.429 33 K N 3.053 123.357 120.400 -0.159 0.000 2.438 33 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 33 K C -0.539 176.028 176.600 -0.055 0.000 1.081 33 K CA -0.314 55.981 56.287 0.012 0.000 1.053 33 K CB 0.610 33.138 32.500 0.046 0.000 0.908 33 K HN 0.251 nan 8.250 nan 0.000 0.556 34 L N 0.784 121.771 121.223 -0.394 0.000 2.381 34 L HA 0.547 4.886 4.340 -0.000 0.000 0.274 34 L C -1.665 174.886 176.870 -0.531 0.000 0.988 34 L CA -0.530 54.178 54.840 -0.221 0.000 0.824 34 L CB 0.850 42.852 42.059 -0.096 0.000 1.263 34 L HN -0.124 nan 8.230 nan 0.000 0.410 35 F N 2.447 122.441 119.950 0.074 0.000 2.578 35 F HA 0.480 5.007 4.527 -0.000 0.000 0.311 35 F C -0.161 175.585 175.800 -0.091 0.000 1.094 35 F CA -0.557 57.440 58.000 -0.004 0.000 0.923 35 F CB 1.960 40.938 39.000 -0.036 0.000 1.230 35 F HN 0.476 nan 8.300 nan 0.000 0.450 36 Q N 3.482 123.151 119.800 -0.218 0.000 2.267 36 Q HA 0.452 4.792 4.340 -0.000 0.000 0.255 36 Q C 0.181 176.051 176.000 -0.216 0.000 0.923 36 Q CA -0.166 55.261 55.803 -0.628 0.000 0.925 36 Q CB 0.972 28.982 28.738 -1.213 0.000 1.195 36 Q HN 0.863 nan 8.270 nan 0.000 0.417 37 I N -0.667 119.819 120.570 -0.139 0.000 4.240 37 I HA 0.559 4.729 4.170 -0.000 0.000 0.331 37 I C -0.484 175.593 176.117 -0.066 0.000 1.381 37 I CA -0.341 60.917 61.300 -0.071 0.000 1.136 37 I CB 0.779 38.761 38.000 -0.031 0.000 1.137 37 I HN 0.388 nan 8.210 nan 0.000 0.411 38 D N -0.322 120.024 120.400 -0.089 0.000 2.764 38 D HA 0.182 4.822 4.640 -0.000 0.000 0.293 38 D C 0.666 176.900 176.300 -0.109 0.000 1.287 38 D CA 0.006 53.971 54.000 -0.058 0.000 0.768 38 D CB 1.634 42.437 40.800 0.005 0.000 1.288 38 D HN -0.107 nan 8.370 nan 0.000 0.426 39 T N -0.029 114.437 114.554 -0.146 0.000 2.699 39 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 39 T C 0.890 175.271 174.700 -0.533 0.000 1.036 39 T CA 1.631 63.492 62.100 -0.400 0.000 1.147 39 T CB -0.279 68.257 68.868 -0.553 0.000 0.862 39 T HN 0.399 nan 8.240 nan 0.000 0.446 40 Y N 0.923 121.278 120.300 0.092 0.000 2.713 40 Y HA 0.404 4.954 4.550 -0.000 0.000 0.269 40 Y C 0.172 176.161 175.900 0.149 0.000 1.106 40 Y CA -0.790 57.388 58.100 0.130 0.000 1.174 40 Y CB 0.235 38.757 38.460 0.103 0.000 1.186 40 Y HN -0.014 nan 8.280 nan 0.000 0.555 41 T N -0.039 114.644 114.554 0.214 0.000 2.886 41 T HA 0.725 5.075 4.350 -0.000 0.000 0.292 41 T C 0.161 174.972 174.700 0.186 0.000 1.012 41 T CA -0.815 61.401 62.100 0.193 0.000 0.982 41 T CB 1.905 70.841 68.868 0.113 0.000 1.018 41 T HN 0.364 nan 8.240 nan 0.000 0.451 42 G N 1.495 110.455 108.800 0.266 0.000 2.533 42 G HA2 0.761 4.721 3.960 -0.000 0.000 0.304 42 G HA3 0.761 4.721 3.960 -0.000 0.000 0.304 42 G C -1.460 173.564 174.900 0.208 0.000 1.263 42 G CA -0.750 44.533 45.100 0.305 0.000 0.964 42 G HN 0.702 nan 8.290 nan 0.000 0.479 43 M N 1.440 121.161 119.600 0.203 0.000 2.386 43 M HA 0.552 5.032 4.480 -0.000 0.000 0.293 43 M C -0.456 175.969 176.300 0.208 0.000 1.120 43 M CA -0.638 54.762 55.300 0.167 0.000 0.909 43 M CB 2.506 35.175 32.600 0.115 0.000 1.661 43 M HN 0.709 nan 8.290 nan 0.000 0.452 44 T N 3.027 117.676 114.554 0.158 0.000 2.885 44 T HA 0.781 5.131 4.350 -0.000 0.000 0.285 44 T C -0.506 174.276 174.700 0.135 0.000 1.019 44 T CA -0.813 61.380 62.100 0.154 0.000 1.010 44 T CB 1.138 70.067 68.868 0.101 0.000 1.022 44 T HN 0.676 nan 8.240 nan 0.000 0.466 45 I N 0.125 120.787 120.570 0.154 0.000 2.603 45 I HA 0.946 5.116 4.170 -0.000 0.000 0.300 45 I C -0.506 175.666 176.117 0.092 0.000 1.017 45 I CA -1.471 59.896 61.300 0.112 0.000 1.098 45 I CB 1.792 39.864 38.000 0.121 0.000 1.279 45 I HN 0.974 nan 8.210 nan 0.000 0.437 46 A N 3.524 126.386 122.820 0.070 0.000 2.549 46 A HA 0.998 5.318 4.320 -0.000 0.000 0.297 46 A C -0.082 177.535 177.584 0.055 0.000 1.061 46 A CA -0.078 51.998 52.037 0.065 0.000 0.690 46 A CB 1.192 20.232 19.000 0.066 0.000 1.287 46 A HN 2.007 nan 8.150 nan 0.000 0.402 47 G N -0.691 108.141 108.800 0.053 0.000 2.396 47 G HA2 0.364 4.324 3.960 -0.000 0.000 0.254 47 G HA3 0.364 4.324 3.960 -0.000 0.000 0.254 47 G C -0.696 174.230 174.900 0.043 0.000 1.248 47 G CA -0.316 44.812 45.100 0.047 0.000 1.033 47 G HN 2.002 nan 8.290 nan 0.000 0.502 48 L N 0.740 121.987 121.223 0.040 0.000 2.559 48 L HA 0.334 4.674 4.340 -0.000 0.000 0.274 48 L C 1.953 178.840 176.870 0.029 0.000 1.205 48 L CA 0.858 55.718 54.840 0.032 0.000 0.907 48 L CB 1.080 43.157 42.059 0.029 0.000 1.153 48 L HN 0.741 nan 8.230 nan 0.000 0.490 49 V N 5.271 125.200 119.914 0.025 0.000 2.343 49 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 49 V C 2.134 178.227 176.094 -0.002 0.000 1.051 49 V CA 2.125 64.436 62.300 0.019 0.000 1.036 49 V CB -1.320 30.517 31.823 0.024 0.000 0.654 49 V HN 1.064 nan 8.190 nan 0.000 0.451 50 G N -0.240 108.559 108.800 -0.003 0.000 2.421 50 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 50 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 50 G C 1.236 176.127 174.900 -0.015 0.000 1.171 50 G CA 1.073 46.163 45.100 -0.016 0.000 0.775 50 G HN 0.502 nan 8.290 nan 0.000 0.543 51 D N 1.036 121.451 120.400 0.024 0.000 2.117 51 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 51 D C 2.836 179.144 176.300 0.013 0.000 0.987 51 D CA 1.245 55.306 54.000 0.101 0.000 0.829 51 D CB -0.560 40.344 40.800 0.173 0.000 0.961 51 D HN 0.296 nan 8.370 nan 0.000 0.460 52 A N 0.826 123.636 122.820 -0.018 0.000 1.883 52 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 52 A C 2.140 179.624 177.584 -0.168 0.000 1.186 52 A CA 1.668 53.660 52.037 -0.074 0.000 0.624 52 A CB -0.687 18.301 19.000 -0.020 0.000 0.822 52 A HN 0.233 nan 8.150 nan 0.000 0.444 53 Q N -0.685 119.024 119.800 -0.153 0.000 2.119 53 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 53 Q C 2.176 178.014 176.000 -0.271 0.000 0.972 53 Q CA 1.375 57.044 55.803 -0.224 0.000 0.847 53 Q CB -0.332 28.323 28.738 -0.138 0.000 0.903 53 Q HN 0.481 nan 8.270 nan 0.000 0.433 54 V N 1.391 121.153 119.914 -0.252 0.000 2.252 54 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 54 V C 2.207 177.934 176.094 -0.610 0.000 1.056 54 V CA 1.751 63.808 62.300 -0.404 0.000 1.022 54 V CB -0.522 31.102 31.823 -0.331 0.000 0.641 54 V HN 0.376 nan 8.190 nan 0.000 0.445 55 L N -0.601 120.318 121.223 -0.507 0.000 2.131 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 55 L C 2.404 179.079 176.870 -0.326 0.000 1.092 55 L CA 0.920 55.473 54.840 -0.477 0.000 0.759 55 L CB -0.576 41.220 42.059 -0.438 0.000 0.903 55 L HN 0.222 nan 8.230 nan 0.000 0.435 56 V N -0.183 119.519 119.914 -0.354 0.000 2.343 56 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 56 V C 2.602 178.536 176.094 -0.268 0.000 1.051 56 V CA 1.673 63.744 62.300 -0.382 0.000 1.036 56 V CB -0.573 30.813 31.823 -0.728 0.000 0.654 56 V HN 0.434 nan 8.190 nan 0.000 0.451 57 R N -1.162 119.190 120.500 -0.246 0.000 2.075 57 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 57 R C 2.348 178.677 176.300 0.048 0.000 1.126 57 R CA 1.784 57.818 56.100 -0.110 0.000 0.963 57 R CB -0.479 29.763 30.300 -0.096 0.000 0.858 57 R HN 0.566 nan 8.270 nan 0.000 0.435 58 Y N 0.122 120.356 120.300 -0.111 0.000 2.145 58 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 58 Y C 2.656 178.499 175.900 -0.094 0.000 1.145 58 Y CA 0.190 58.235 58.100 -0.091 0.000 1.148 58 Y CB -0.089 38.311 38.460 -0.100 0.000 0.981 58 Y HN -0.017 nan 8.280 nan 0.000 0.507 59 M N 0.570 120.204 119.600 0.056 0.000 2.117 59 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 59 M C 1.861 178.149 176.300 -0.019 0.000 1.065 59 M CA 1.537 56.830 55.300 -0.012 0.000 1.114 59 M CB -1.018 31.549 32.600 -0.056 0.000 1.361 59 M HN 0.202 nan 8.290 nan 0.000 0.408 60 K N 0.075 120.457 120.400 -0.030 0.000 2.009 60 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 60 K C 2.141 178.737 176.600 -0.006 0.000 1.049 60 K CA 1.691 57.962 56.287 -0.028 0.000 0.929 60 K CB -0.311 32.164 32.500 -0.040 0.000 0.714 60 K HN 0.315 nan 8.250 nan 0.000 0.440 61 A N 1.497 124.324 122.820 0.012 0.000 1.858 61 A HA -0.233 4.086 4.320 -0.000 0.000 0.216 61 A C 2.129 179.719 177.584 0.010 0.000 1.190 61 A CA 1.976 54.020 52.037 0.013 0.000 0.617 61 A CB -0.541 18.472 19.000 0.023 0.000 0.827 61 A HN 0.324 nan 8.150 nan 0.000 0.443 62 E N 0.352 120.557 120.200 0.007 0.000 2.072 62 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 62 E C 1.811 178.433 176.600 0.037 0.000 0.985 62 E CA 1.240 57.646 56.400 0.010 0.000 0.801 62 E CB -0.455 29.236 29.700 -0.014 0.000 0.750 62 E HN 0.567 nan 8.360 nan 0.000 0.452 63 L N 0.334 121.564 121.223 0.012 0.000 2.201 63 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 63 L C 2.581 179.493 176.870 0.070 0.000 1.105 63 L CA 1.500 56.352 54.840 0.021 0.000 0.775 63 L CB -0.446 41.601 42.059 -0.019 0.000 0.913 63 L HN 0.316 nan 8.230 nan 0.000 0.440 64 E N 0.688 120.914 120.200 0.043 0.000 2.046 64 E HA -0.237 4.113 4.350 -0.000 0.000 0.190 64 E C 2.226 178.857 176.600 0.052 0.000 0.982 64 E CA 0.724 57.147 56.400 0.038 0.000 0.800 64 E CB 0.064 29.772 29.700 0.013 0.000 0.756 64 E HN 0.261 nan 8.360 nan 0.000 0.449 65 L N 0.497 121.750 121.223 0.051 0.000 2.046 65 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 65 L C 2.198 179.107 176.870 0.065 0.000 1.077 65 L CA 1.837 56.701 54.840 0.040 0.000 0.747 65 L CB -0.902 41.172 42.059 0.027 0.000 0.896 65 L HN 0.278 nan 8.230 nan 0.000 0.432 66 Y N 0.458 120.747 120.300 -0.017 0.000 2.165 66 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 66 Y C 2.931 178.828 175.900 -0.005 0.000 1.155 66 Y CA 2.362 60.454 58.100 -0.014 0.000 1.164 66 Y CB -0.219 38.232 38.460 -0.015 0.000 0.978 66 Y HN 0.252 nan 8.280 nan 0.000 0.513 67 R N 0.123 120.740 120.500 0.195 0.000 2.081 67 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 67 R C 2.128 178.437 176.300 0.014 0.000 1.131 67 R CA 1.912 58.083 56.100 0.119 0.000 0.960 67 R CB -0.493 29.877 30.300 0.117 0.000 0.856 67 R HN 0.471 nan 8.270 nan 0.000 0.436 68 L N 0.327 121.551 121.223 0.003 0.000 2.083 68 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 68 L C 2.552 179.388 176.870 -0.056 0.000 1.083 68 L CA 1.486 56.315 54.840 -0.019 0.000 0.752 68 L CB -0.352 41.700 42.059 -0.012 0.000 0.899 68 L HN 0.334 nan 8.230 nan 0.000 0.433 69 Q N -0.614 119.126 119.800 -0.100 0.000 2.137 69 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 69 Q C 2.120 178.007 176.000 -0.187 0.000 0.960 69 Q CA 1.027 56.745 55.803 -0.142 0.000 0.847 69 Q CB 0.144 28.774 28.738 -0.179 0.000 0.915 69 Q HN 0.239 nan 8.270 nan 0.000 0.448 70 R N -0.245 120.096 120.500 -0.266 0.000 2.265 70 R HA 0.187 4.527 4.340 -0.000 0.000 0.194 70 R C 0.113 176.349 176.300 -0.107 0.000 0.931 70 R CA 0.152 56.101 56.100 -0.252 0.000 1.032 70 R CB 0.384 30.416 30.300 -0.445 0.000 0.980 70 R HN 0.064 nan 8.270 nan 0.000 0.497 71 R N -1.153 119.307 120.500 -0.065 0.000 3.953 71 R HA -0.150 4.190 4.340 -0.000 0.000 0.340 71 R C -0.523 175.790 176.300 0.022 0.000 1.195 71 R CA 1.090 57.182 56.100 -0.013 0.000 0.929 71 R CB -2.326 27.966 30.300 -0.014 0.000 1.402 71 R HN 0.227 nan 8.270 nan 0.000 0.540 72 V N -2.935 117.005 119.914 0.043 0.000 3.078 72 V HA 0.561 4.681 4.120 -0.000 0.000 0.311 72 V C -0.242 175.959 176.094 0.178 0.000 1.138 72 V CA -1.222 61.139 62.300 0.101 0.000 1.007 72 V CB 2.344 34.223 31.823 0.093 0.000 1.045 72 V HN 0.171 nan 8.190 nan 0.000 0.432 73 N N 2.393 121.205 118.700 0.186 0.000 2.518 73 N HA 0.399 5.139 4.740 -0.000 0.000 0.266 73 N C -0.057 175.571 175.510 0.196 0.000 1.196 73 N CA -0.203 52.969 53.050 0.203 0.000 0.947 73 N CB 0.780 39.395 38.487 0.213 0.000 1.098 73 N HN 0.931 nan 8.380 nan 0.000 0.450 74 M N 2.719 122.376 119.600 0.094 0.000 2.260 74 M HA 0.074 4.554 4.480 -0.000 0.000 0.348 74 M C -2.157 174.099 176.300 -0.073 0.000 1.342 74 M CA -0.916 54.262 55.300 -0.204 0.000 1.040 74 M CB 0.493 32.768 32.600 -0.542 0.000 1.810 74 M HN 0.333 nan 8.290 nan 0.000 0.453 75 P HA -0.058 nan 4.420 nan 0.000 0.267 75 P C 0.546 177.791 177.300 -0.092 0.000 1.200 75 P CA -0.261 62.816 63.100 -0.038 0.000 0.772 75 P CB 0.345 32.019 31.700 -0.042 0.000 0.855 76 I N 1.883 122.432 120.570 -0.036 0.000 2.179 76 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 76 I C 2.071 178.027 176.117 -0.269 0.000 1.088 76 I CA 1.708 62.984 61.300 -0.039 0.000 1.357 76 I CB -1.424 36.676 38.000 0.167 0.000 1.051 76 I HN 0.558 nan 8.210 nan 0.000 0.409 77 E N 0.921 120.936 120.200 -0.309 0.000 2.171 77 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 77 E C 2.274 178.612 176.600 -0.437 0.000 0.997 77 E CA 1.466 57.551 56.400 -0.525 0.000 0.810 77 E CB 0.068 29.645 29.700 -0.205 0.000 0.738 77 E HN 0.476 nan 8.360 nan 0.000 0.467 78 A N 0.167 122.816 122.820 -0.286 0.000 1.898 78 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 78 A C 2.383 179.793 177.584 -0.290 0.000 1.181 78 A CA 1.388 53.271 52.037 -0.256 0.000 0.620 78 A CB -0.624 18.230 19.000 -0.243 0.000 0.819 78 A HN 0.212 nan 8.150 nan 0.000 0.442 79 V N -0.015 119.722 119.914 -0.295 0.000 2.332 79 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 79 V C 3.017 178.951 176.094 -0.267 0.000 1.055 79 V CA 2.057 64.208 62.300 -0.249 0.000 1.038 79 V CB -1.293 30.422 31.823 -0.181 0.000 0.651 79 V HN 0.622 nan 8.190 nan 0.000 0.450 80 A N -0.073 122.500 122.820 -0.413 0.000 1.898 80 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 80 A C 2.399 179.807 177.584 -0.293 0.000 1.181 80 A CA 2.295 54.070 52.037 -0.437 0.000 0.620 80 A CB -0.920 17.512 19.000 -0.946 0.000 0.819 80 A HN 0.515 nan 8.150 nan 0.000 0.442 81 T N 0.221 114.601 114.554 -0.291 0.000 2.821 81 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 81 T C 1.808 176.427 174.700 -0.134 0.000 1.046 81 T CA 1.369 63.361 62.100 -0.181 0.000 1.139 81 T CB -0.346 68.426 68.868 -0.159 0.000 0.871 81 T HN 0.291 nan 8.240 nan 0.000 0.454 82 L N 1.033 122.167 121.223 -0.149 0.000 1.994 82 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 82 L C 2.181 178.995 176.870 -0.093 0.000 1.071 82 L CA 1.605 56.377 54.840 -0.113 0.000 0.745 82 L CB -0.811 41.169 42.059 -0.131 0.000 0.892 82 L HN 0.218 nan 8.230 nan 0.000 0.431 83 L N -1.332 119.824 121.223 -0.112 0.000 2.083 83 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 83 L C 2.687 179.514 176.870 -0.072 0.000 1.083 83 L CA 1.398 56.180 54.840 -0.096 0.000 0.752 83 L CB -0.581 41.414 42.059 -0.106 0.000 0.899 83 L HN 0.360 nan 8.230 nan 0.000 0.433 84 S N -0.040 115.614 115.700 -0.077 0.000 2.353 84 S HA -0.194 4.275 4.470 -0.000 0.000 0.222 84 S C 1.838 176.418 174.600 -0.034 0.000 1.035 84 S CA 1.619 59.788 58.200 -0.052 0.000 1.025 84 S CB -0.188 62.974 63.200 -0.062 0.000 0.902 84 S HN 0.454 nan 8.310 nan 0.000 0.440 85 N N 0.988 119.665 118.700 -0.037 0.000 2.069 85 N HA -0.062 4.678 4.740 -0.000 0.000 0.191 85 N C 1.844 177.355 175.510 0.002 0.000 1.031 85 N CA 1.377 54.416 53.050 -0.020 0.000 0.852 85 N CB -0.480 37.993 38.487 -0.024 0.000 1.018 85 N HN 0.469 nan 8.380 nan 0.000 0.423 86 M N 0.042 119.643 119.600 0.003 0.000 2.080 86 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 86 M C 1.655 178.018 176.300 0.105 0.000 1.068 86 M CA 1.373 56.700 55.300 0.045 0.000 1.109 86 M CB -0.212 32.395 32.600 0.012 0.000 1.342 86 M HN 0.050 nan 8.290 nan 0.000 0.405 87 L N -0.032 121.232 121.223 0.070 0.000 2.131 87 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 87 L C 2.148 179.059 176.870 0.067 0.000 1.087 87 L CA 1.482 56.397 54.840 0.125 0.000 0.767 87 L CB -1.180 40.916 42.059 0.063 0.000 0.917 87 L HN 0.399 nan 8.230 nan 0.000 0.441 88 N N -0.353 118.357 118.700 0.017 0.000 2.188 88 N HA -0.205 4.535 4.740 -0.000 0.000 0.184 88 N C 1.739 177.235 175.510 -0.023 0.000 1.018 88 N CA 0.913 53.949 53.050 -0.024 0.000 0.858 88 N CB 0.177 38.646 38.487 -0.029 0.000 0.989 88 N HN 0.467 nan 8.380 nan 0.000 0.426 89 Q N 0.069 119.877 119.800 0.014 0.000 2.181 89 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 89 Q C 1.321 177.335 176.000 0.023 0.000 0.980 89 Q CA 1.292 57.108 55.803 0.022 0.000 0.862 89 Q CB 0.175 28.937 28.738 0.040 0.000 0.905 89 Q HN 0.378 nan 8.270 nan 0.000 0.429 90 V N -1.828 118.103 119.914 0.028 0.000 2.887 90 V HA 0.162 4.282 4.120 -0.000 0.000 0.370 90 V C 1.098 177.167 176.094 -0.042 0.000 1.322 90 V CA -0.256 62.046 62.300 0.003 0.000 1.267 90 V CB -0.044 31.772 31.823 -0.011 0.000 1.344 90 V HN 0.220 nan 8.190 nan 0.000 0.573 91 K N -0.265 120.066 120.400 -0.115 0.000 2.147 91 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 91 K C 1.437 177.884 176.600 -0.255 0.000 1.049 91 K CA 1.933 58.084 56.287 -0.226 0.000 0.936 91 K CB -0.562 31.708 32.500 -0.383 0.000 0.722 91 K HN 0.567 nan 8.250 nan 0.000 0.446 92 Y N 0.336 120.633 120.300 -0.006 0.000 2.511 92 Y HA 0.222 4.772 4.550 -0.000 0.000 0.279 92 Y C 1.029 176.913 175.900 -0.026 0.000 1.157 92 Y CA -0.057 58.036 58.100 -0.012 0.000 1.300 92 Y CB 0.425 38.880 38.460 -0.009 0.000 1.052 92 Y HN -0.033 nan 8.280 nan 0.000 0.529 93 M N 1.576 121.210 119.600 0.057 0.000 3.053 93 M HA 0.244 4.724 4.480 -0.000 0.000 0.293 93 M C -2.744 173.494 176.300 -0.103 0.000 1.470 93 M CA -1.516 53.775 55.300 -0.014 0.000 0.582 93 M CB 1.137 33.725 32.600 -0.019 0.000 1.435 93 M HN -0.173 nan 8.290 nan 0.000 0.451 94 P HA 0.143 nan 4.420 nan 0.000 0.276 94 P C -1.233 175.975 177.300 -0.154 0.000 1.261 94 P CA -0.119 62.927 63.100 -0.090 0.000 0.800 94 P CB 0.586 32.274 31.700 -0.020 0.000 1.066 95 Y N 0.310 120.602 120.300 -0.015 0.000 2.436 95 Y HA 0.165 4.715 4.550 -0.000 0.000 0.343 95 Y C 1.406 177.295 175.900 -0.017 0.000 1.008 95 Y CA -0.107 57.980 58.100 -0.022 0.000 1.241 95 Y CB 0.178 38.619 38.460 -0.031 0.000 1.153 95 Y HN 0.024 nan 8.280 nan 0.000 0.521 96 M N 6.605 126.268 119.600 0.105 0.000 3.213 96 M HA 0.296 4.776 4.480 -0.000 0.000 0.275 96 M C -0.751 175.591 176.300 0.069 0.000 1.424 96 M CA -0.284 55.055 55.300 0.065 0.000 1.561 96 M CB -0.876 31.747 32.600 0.037 0.000 1.109 96 M HN 0.469 nan 8.290 nan 0.000 0.552 97 V N -0.270 119.689 119.914 0.075 0.000 3.159 97 V HA 0.613 4.733 4.120 -0.000 0.000 0.308 97 V C -1.297 174.825 176.094 0.046 0.000 1.190 97 V CA -0.896 61.438 62.300 0.056 0.000 1.037 97 V CB 2.602 34.452 31.823 0.045 0.000 1.060 97 V HN 0.629 nan 8.190 nan 0.000 0.437 98 Q N 1.548 121.375 119.800 0.044 0.000 2.321 98 Q HA 0.744 5.084 4.340 -0.000 0.000 0.270 98 Q C -1.597 174.431 176.000 0.047 0.000 1.032 98 Q CA -0.556 55.275 55.803 0.047 0.000 0.784 98 Q CB 2.408 31.180 28.738 0.057 0.000 1.264 98 Q HN 0.775 nan 8.270 nan 0.000 0.448 99 L N 2.917 124.166 121.223 0.044 0.000 2.342 99 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 99 L C -0.760 176.153 176.870 0.071 0.000 1.008 99 L CA -0.892 53.976 54.840 0.046 0.000 0.818 99 L CB 1.545 43.613 42.059 0.015 0.000 1.296 99 L HN 0.381 nan 8.230 nan 0.000 0.427 100 L N 2.758 124.032 121.223 0.084 0.000 2.322 100 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 100 L C -0.827 176.113 176.870 0.116 0.000 1.014 100 L CA -0.818 54.085 54.840 0.105 0.000 0.815 100 L CB 2.212 44.328 42.059 0.095 0.000 1.247 100 L HN 0.271 nan 8.230 nan 0.000 0.421 101 V N 1.960 121.962 119.914 0.148 0.000 2.448 101 V HA 0.778 4.898 4.120 -0.000 0.000 0.295 101 V C 0.269 176.493 176.094 0.216 0.000 1.025 101 V CA -0.420 61.971 62.300 0.152 0.000 0.859 101 V CB 1.724 33.607 31.823 0.101 0.000 0.988 101 V HN 0.894 nan 8.190 nan 0.000 0.431 102 G N 2.055 110.972 108.800 0.194 0.000 2.620 102 G HA2 0.857 4.817 3.960 -0.000 0.000 0.301 102 G HA3 0.857 4.817 3.960 -0.000 0.000 0.301 102 G C -0.486 174.541 174.900 0.212 0.000 1.347 102 G CA -0.148 45.074 45.100 0.202 0.000 0.971 102 G HN 1.188 nan 8.290 nan 0.000 0.488 103 G N -0.463 108.471 108.800 0.223 0.000 2.430 103 G HA2 0.491 4.451 3.960 -0.000 0.000 0.300 103 G HA3 0.491 4.451 3.960 -0.000 0.000 0.300 103 G C -1.797 173.229 174.900 0.210 0.000 1.330 103 G CA -0.722 44.517 45.100 0.231 0.000 0.813 103 G HN 0.663 nan 8.290 nan 0.000 0.487 104 I N 1.851 122.539 120.570 0.197 0.000 2.447 104 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 104 I C -0.396 175.759 176.117 0.063 0.000 1.023 104 I CA -0.550 60.807 61.300 0.094 0.000 1.083 104 I CB 1.453 39.450 38.000 -0.005 0.000 1.245 104 I HN 0.836 nan 8.210 nan 0.000 0.434 105 D N 3.110 123.574 120.400 0.105 0.000 3.305 105 D HA 0.048 4.688 4.640 -0.000 0.000 0.221 105 D C 1.419 177.727 176.300 0.012 0.000 1.187 105 D CA 0.483 54.518 54.000 0.058 0.000 1.276 105 D CB -0.405 40.468 40.800 0.122 0.000 0.924 105 D HN 0.451 nan 8.370 nan 0.000 0.189 106 T N -2.433 112.159 114.554 0.064 0.000 3.072 106 T HA 0.464 4.814 4.350 -0.000 0.000 0.266 106 T C 0.744 175.447 174.700 0.005 0.000 1.127 106 T CA 0.447 62.565 62.100 0.030 0.000 1.107 106 T CB -0.306 68.593 68.868 0.051 0.000 0.910 106 T HN 0.608 nan 8.240 nan 0.000 0.513 107 A N 0.985 123.803 122.820 -0.004 0.000 2.602 107 A HA 0.754 5.074 4.320 -0.000 0.000 0.290 107 A C -3.242 174.140 177.584 -0.337 0.000 1.114 107 A CA -1.992 49.947 52.037 -0.164 0.000 0.683 107 A CB 0.801 19.683 19.000 -0.197 0.000 1.281 107 A HN 0.087 nan 8.150 nan 0.000 0.416 108 P HA 0.512 nan 4.420 nan 0.000 0.278 108 P C -1.157 175.802 177.300 -0.568 0.000 1.238 108 P CA 0.269 63.201 63.100 -0.279 0.000 0.794 108 P CB 0.495 32.117 31.700 -0.131 0.000 0.955 109 H N -0.368 118.727 119.070 0.042 0.000 2.996 109 H HA 0.470 5.026 4.556 -0.000 0.000 0.368 109 H C -1.193 174.138 175.328 0.006 0.000 1.185 109 H CA -0.728 55.315 56.048 -0.008 0.000 1.160 109 H CB 1.820 31.640 29.762 0.097 0.000 1.820 109 H HN 0.062 nan 8.280 nan 0.000 0.547 110 V N 3.332 123.243 119.914 -0.006 0.000 2.577 110 V HA 0.334 4.454 4.120 -0.000 0.000 0.303 110 V C -0.890 175.107 176.094 -0.162 0.000 1.042 110 V CA -0.601 61.709 62.300 0.016 0.000 0.872 110 V CB 1.466 33.295 31.823 0.011 0.000 0.998 110 V HN 0.482 nan 8.190 nan 0.000 0.423 111 F N 2.075 122.059 119.950 0.055 0.000 2.522 111 F HA 0.685 5.212 4.527 -0.000 0.000 0.324 111 F C 0.477 176.295 175.800 0.030 0.000 1.077 111 F CA -0.421 57.597 58.000 0.030 0.000 0.944 111 F CB 2.297 41.303 39.000 0.011 0.000 1.175 111 F HN 0.414 nan 8.300 nan 0.000 0.468 112 S N 3.685 119.511 115.700 0.211 0.000 2.478 112 S HA 0.828 5.298 4.470 -0.000 0.000 0.312 112 S C -1.027 173.645 174.600 0.119 0.000 1.094 112 S CA -0.388 57.894 58.200 0.136 0.000 1.081 112 S CB 0.329 63.591 63.200 0.103 0.000 1.007 112 S HN 0.491 nan 8.310 nan 0.000 0.475 113 I N 3.870 124.492 120.570 0.087 0.000 2.582 113 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 113 I C -0.857 175.283 176.117 0.039 0.000 1.066 113 I CA -0.853 60.480 61.300 0.055 0.000 1.053 113 I CB 2.323 40.340 38.000 0.028 0.000 1.241 113 I HN 0.662 nan 8.210 nan 0.000 0.421 114 D N 4.461 124.879 120.400 0.030 0.000 2.494 114 D HA 0.484 5.124 4.640 -0.000 0.000 0.259 114 D C 0.629 176.944 176.300 0.024 0.000 1.109 114 D CA -0.790 53.226 54.000 0.027 0.000 1.040 114 D CB 1.342 42.154 40.800 0.021 0.000 1.175 114 D HN 0.496 nan 8.370 nan 0.000 0.584 115 A N -0.747 122.090 122.820 0.028 0.000 2.239 115 A HA 0.358 4.678 4.320 -0.000 0.000 0.209 115 A C 1.524 179.119 177.584 0.018 0.000 1.171 115 A CA 0.960 53.021 52.037 0.040 0.000 0.768 115 A CB -0.932 18.094 19.000 0.044 0.000 0.790 115 A HN 0.629 nan 8.150 nan 0.000 0.478 116 A N -2.215 120.602 122.820 -0.005 0.000 2.390 116 A HA 0.475 4.794 4.320 -0.000 0.000 0.232 116 A C 1.601 179.168 177.584 -0.028 0.000 1.233 116 A CA 0.958 52.972 52.037 -0.038 0.000 0.907 116 A CB -0.378 18.590 19.000 -0.053 0.000 0.967 116 A HN 1.683 nan 8.150 nan 0.000 0.512 117 G N -1.080 107.716 108.800 -0.008 0.000 2.176 117 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.253 117 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.253 117 G C 0.785 175.681 174.900 -0.007 0.000 0.979 117 G CA 0.159 45.253 45.100 -0.010 0.000 0.641 117 G HN 1.494 nan 8.290 nan 0.000 0.530 118 G N 0.213 109.012 108.800 -0.002 0.000 2.254 118 G HA2 0.481 4.441 3.960 -0.000 0.000 0.253 118 G HA3 0.481 4.441 3.960 -0.000 0.000 0.253 118 G C 0.202 175.117 174.900 0.025 0.000 1.246 118 G CA 1.279 46.384 45.100 0.009 0.000 0.946 118 G HN 1.359 nan 8.290 nan 0.000 0.474 119 S N 1.263 116.986 115.700 0.039 0.000 2.532 119 S HA 0.678 5.148 4.470 -0.000 0.000 0.299 119 S C -0.649 174.033 174.600 0.136 0.000 1.105 119 S CA -0.640 57.611 58.200 0.085 0.000 1.018 119 S CB 1.581 64.812 63.200 0.051 0.000 1.021 119 S HN 0.622 nan 8.310 nan 0.000 0.483 120 V N 4.225 124.241 119.914 0.170 0.000 2.760 120 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 120 V C -0.183 175.949 176.094 0.063 0.000 1.077 120 V CA -0.886 61.487 62.300 0.122 0.000 0.910 120 V CB 1.811 33.659 31.823 0.041 0.000 1.008 120 V HN 0.947 nan 8.190 nan 0.000 0.424 121 E N 2.547 122.677 120.200 -0.116 0.000 2.313 121 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 121 E C -1.305 175.130 176.600 -0.275 0.000 1.038 121 E CA -0.269 55.819 56.400 -0.520 0.000 0.863 121 E CB 1.243 30.491 29.700 -0.752 0.000 1.060 121 E HN 0.756 nan 8.360 nan 0.000 0.402 122 D N 1.936 122.173 120.400 -0.272 0.000 2.599 122 D HA 0.116 4.756 4.640 -0.000 0.000 0.252 122 D C 0.829 177.005 176.300 -0.207 0.000 1.232 122 D CA -0.519 53.353 54.000 -0.212 0.000 0.819 122 D CB 1.234 41.924 40.800 -0.183 0.000 1.401 122 D HN 0.533 nan 8.370 nan 0.000 0.429 123 I N -0.815 119.609 120.570 -0.243 0.000 2.546 123 I HA 0.075 4.245 4.170 -0.000 0.000 0.255 123 I C 0.042 176.064 176.117 -0.159 0.000 1.163 123 I CA 0.753 61.948 61.300 -0.175 0.000 1.457 123 I CB -0.234 37.694 38.000 -0.121 0.000 1.092 123 I HN 0.285 nan 8.210 nan 0.000 0.434 124 Y N -0.101 120.053 120.300 -0.243 0.000 2.609 124 Y HA 0.868 5.418 4.550 -0.000 0.000 0.336 124 Y C -0.986 174.816 175.900 -0.164 0.000 1.129 124 Y CA -1.455 56.491 58.100 -0.256 0.000 1.040 124 Y CB 0.579 38.766 38.460 -0.455 0.000 1.310 124 Y HN 0.076 nan 8.280 nan 0.000 0.460 125 A N 1.059 123.931 122.820 0.085 0.000 2.612 125 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 125 A C -1.429 176.091 177.584 -0.106 0.000 1.075 125 A CA -0.184 51.884 52.037 0.051 0.000 0.680 125 A CB 1.562 20.623 19.000 0.102 0.000 1.279 125 A HN 1.312 nan 8.150 nan 0.000 0.411 126 S N -0.801 114.807 115.700 -0.154 0.000 2.588 126 S HA 0.926 5.396 4.470 -0.000 0.000 0.275 126 S C -0.532 174.140 174.600 0.120 0.000 1.130 126 S CA 0.386 58.525 58.200 -0.102 0.000 0.855 126 S CB 1.795 64.809 63.200 -0.311 0.000 1.116 126 S HN 2.188 nan 8.310 nan 0.000 0.472 127 T N -0.584 114.024 114.554 0.090 0.000 2.843 127 T HA 0.850 5.200 4.350 -0.000 0.000 0.302 127 T C 0.209 174.963 174.700 0.090 0.000 1.232 127 T CA 0.040 62.205 62.100 0.109 0.000 1.009 127 T CB 0.643 69.566 68.868 0.091 0.000 1.254 127 T HN 2.176 nan 8.240 nan 0.000 0.504 128 G N 0.712 109.564 108.800 0.086 0.000 2.661 128 G HA2 0.061 4.020 3.960 -0.000 0.000 0.685 128 G HA3 0.061 4.020 3.960 -0.000 0.000 0.685 128 G C 0.696 175.649 174.900 0.089 0.000 1.298 128 G CA 0.430 45.578 45.100 0.081 0.000 0.855 128 G HN 2.037 nan 8.290 nan 0.000 0.560 129 S N -1.029 114.726 115.700 0.091 0.000 2.442 129 S HA 0.104 4.574 4.470 -0.000 0.000 0.236 129 S C 2.288 176.983 174.600 0.158 0.000 1.007 129 S CA 1.869 60.131 58.200 0.103 0.000 0.965 129 S CB -0.061 63.202 63.200 0.106 0.000 0.773 129 S HN 2.123 nan 8.310 nan 0.000 0.504 130 G N 1.411 110.323 108.800 0.188 0.000 2.985 130 G HA2 0.082 4.042 3.960 -0.000 0.000 0.209 130 G HA3 0.082 4.042 3.960 -0.000 0.000 0.209 130 G C 1.464 176.519 174.900 0.258 0.000 1.165 130 G CA 0.477 45.770 45.100 0.321 0.000 0.776 130 G HN 0.690 nan 8.290 nan 0.000 0.541 131 S N 1.612 117.399 115.700 0.144 0.000 2.382 131 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 131 S C 0.147 174.857 174.600 0.184 0.000 1.027 131 S CA 1.056 59.349 58.200 0.156 0.000 0.991 131 S CB -0.992 62.329 63.200 0.202 0.000 0.823 131 S HN 0.262 nan 8.310 nan 0.000 0.469 132 P HA -0.035 nan 4.420 nan 0.000 0.215 132 P C 0.927 178.160 177.300 -0.112 0.000 1.153 132 P CA 1.030 64.055 63.100 -0.125 0.000 0.853 132 P CB -0.245 31.201 31.700 -0.424 0.000 0.788 133 F N -1.089 118.915 119.950 0.091 0.000 2.186 133 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 133 F C 2.365 178.187 175.800 0.038 0.000 1.090 133 F CA 0.901 58.934 58.000 0.055 0.000 1.307 133 F CB -1.771 37.249 39.000 0.033 0.000 1.019 133 F HN -0.264 nan 8.300 nan 0.000 0.489 134 V N -1.030 118.993 119.914 0.181 0.000 2.295 134 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 134 V C 2.082 178.156 176.094 -0.033 0.000 1.049 134 V CA 1.792 64.108 62.300 0.026 0.000 1.024 134 V CB -0.902 30.882 31.823 -0.064 0.000 0.648 134 V HN 0.261 nan 8.190 nan 0.000 0.447 135 Y N 1.380 121.686 120.300 0.009 0.000 2.315 135 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 135 Y C 2.421 178.328 175.900 0.011 0.000 1.154 135 Y CA 1.488 59.598 58.100 0.016 0.000 1.229 135 Y CB -0.966 37.513 38.460 0.032 0.000 0.980 135 Y HN 0.275 nan 8.280 nan 0.000 0.540 136 G N -0.745 108.147 108.800 0.154 0.000 2.433 136 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 136 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 136 G C 1.816 176.756 174.900 0.066 0.000 1.186 136 G CA 1.341 46.505 45.100 0.107 0.000 0.779 136 G HN 0.258 nan 8.290 nan 0.000 0.543 137 V N 1.161 121.100 119.914 0.042 0.000 2.287 137 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 137 V C 2.946 179.018 176.094 -0.036 0.000 1.053 137 V CA 1.596 63.899 62.300 0.005 0.000 1.027 137 V CB -0.550 31.269 31.823 -0.007 0.000 0.646 137 V HN 0.329 nan 8.190 nan 0.000 0.447 138 L N -0.601 120.549 121.223 -0.121 0.000 2.046 138 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 138 L C 2.771 179.578 176.870 -0.105 0.000 1.077 138 L CA 1.422 56.099 54.840 -0.270 0.000 0.747 138 L CB -0.734 40.861 42.059 -0.773 0.000 0.896 138 L HN 0.327 nan 8.230 nan 0.000 0.432 139 E N -0.280 119.939 120.200 0.031 0.000 2.085 139 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 139 E C 2.367 179.033 176.600 0.109 0.000 0.994 139 E CA 1.676 58.165 56.400 0.147 0.000 0.801 139 E CB -0.089 29.705 29.700 0.157 0.000 0.743 139 E HN 0.314 nan 8.360 nan 0.000 0.453 140 S N -0.402 115.338 115.700 0.067 0.000 2.425 140 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 140 S C 1.602 176.229 174.600 0.045 0.000 1.024 140 S CA 0.807 59.039 58.200 0.054 0.000 0.951 140 S CB 0.204 63.428 63.200 0.040 0.000 0.796 140 S HN 0.203 nan 8.310 nan 0.000 0.498 141 Q N -1.240 118.582 119.800 0.036 0.000 2.245 141 Q HA 0.231 4.571 4.340 -0.000 0.000 0.236 141 Q C -0.532 175.483 176.000 0.026 0.000 0.842 141 Q CA -0.313 55.501 55.803 0.018 0.000 0.945 141 Q CB 0.513 29.249 28.738 -0.002 0.000 1.122 141 Q HN 0.654 nan 8.270 nan 0.000 0.506 142 Y N 1.440 121.693 120.300 -0.079 0.000 2.425 142 Y HA 0.236 4.786 4.550 -0.000 0.000 0.331 142 Y C -0.400 175.500 175.900 -0.001 0.000 1.157 142 Y CA 0.216 58.270 58.100 -0.078 0.000 1.372 142 Y CB 1.013 39.369 38.460 -0.173 0.000 1.253 142 Y HN -0.200 nan 8.280 nan 0.000 0.536 143 S N 3.937 119.198 115.700 -0.733 0.000 2.536 143 S HA 0.259 4.729 4.470 -0.000 0.000 0.287 143 S C 0.488 174.539 174.600 -0.915 0.000 1.101 143 S CA -0.689 57.148 58.200 -0.605 0.000 0.950 143 S CB 1.555 64.591 63.200 -0.273 0.000 1.056 143 S HN 0.931 nan 8.310 nan 0.000 0.481 144 E N 2.076 121.985 120.200 -0.486 0.000 2.153 144 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 144 E C 1.055 177.552 176.600 -0.172 0.000 0.988 144 E CA 1.114 57.377 56.400 -0.227 0.000 0.811 144 E CB 0.105 29.792 29.700 -0.022 0.000 0.746 144 E HN 0.538 nan 8.360 nan 0.000 0.466 145 K N -0.065 120.239 120.400 -0.159 0.000 2.487 145 K HA 0.067 4.387 4.320 -0.000 0.000 0.192 145 K C 0.388 176.921 176.600 -0.113 0.000 1.027 145 K CA 0.021 56.245 56.287 -0.105 0.000 1.054 145 K CB 0.085 32.538 32.500 -0.078 0.000 0.824 145 K HN 0.195 nan 8.250 nan 0.000 0.510 146 M N 1.943 121.442 119.600 -0.167 0.000 2.252 146 M HA -0.052 4.428 4.480 -0.000 0.000 0.329 146 M C 0.939 177.188 176.300 -0.086 0.000 1.101 146 M CA 0.542 55.761 55.300 -0.134 0.000 1.117 146 M CB 0.343 32.839 32.600 -0.174 0.000 1.563 146 M HN 0.114 nan 8.290 nan 0.000 0.445 147 T N -0.774 113.742 114.554 -0.063 0.000 2.816 147 T HA 0.248 4.598 4.350 -0.000 0.000 0.282 147 T C 1.106 175.783 174.700 -0.038 0.000 0.993 147 T CA -1.139 60.935 62.100 -0.044 0.000 0.994 147 T CB 0.933 69.779 68.868 -0.036 0.000 1.025 147 T HN 0.431 nan 8.240 nan 0.000 0.529 148 V N 1.494 121.392 119.914 -0.028 0.000 2.392 148 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 148 V C 2.303 178.381 176.094 -0.026 0.000 1.059 148 V CA 2.292 64.578 62.300 -0.024 0.000 1.051 148 V CB -1.040 30.771 31.823 -0.020 0.000 0.658 148 V HN 0.885 nan 8.190 nan 0.000 0.455 149 D N -0.358 120.026 120.400 -0.027 0.000 2.117 149 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 149 D C 2.239 178.521 176.300 -0.030 0.000 0.982 149 D CA 1.158 55.142 54.000 -0.027 0.000 0.828 149 D CB -0.161 40.624 40.800 -0.024 0.000 0.967 149 D HN 0.524 nan 8.370 nan 0.000 0.464 150 E N 0.192 120.371 120.200 -0.035 0.000 2.077 150 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 150 E C 2.259 178.835 176.600 -0.040 0.000 0.989 150 E CA 1.042 57.418 56.400 -0.041 0.000 0.800 150 E CB -0.238 29.430 29.700 -0.053 0.000 0.746 150 E HN 0.325 nan 8.360 nan 0.000 0.452 151 G N 0.897 109.675 108.800 -0.037 0.000 2.418 151 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 151 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 151 G C 1.751 176.640 174.900 -0.020 0.000 1.158 151 G CA 0.724 45.812 45.100 -0.021 0.000 0.771 151 G HN 0.122 nan 8.290 nan 0.000 0.545 152 V N 1.385 121.284 119.914 -0.025 0.000 2.332 152 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 152 V C 2.599 178.675 176.094 -0.029 0.000 1.055 152 V CA 2.217 64.499 62.300 -0.029 0.000 1.038 152 V CB -0.406 31.398 31.823 -0.032 0.000 0.651 152 V HN 0.276 nan 8.190 nan 0.000 0.450 153 D N -0.246 120.137 120.400 -0.028 0.000 2.117 153 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 153 D C 1.992 178.275 176.300 -0.028 0.000 0.987 153 D CA 1.221 55.205 54.000 -0.027 0.000 0.829 153 D CB -0.343 40.441 40.800 -0.026 0.000 0.961 153 D HN 0.346 nan 8.370 nan 0.000 0.460 154 L N 1.092 122.298 121.223 -0.029 0.000 1.990 154 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 154 L C 2.456 179.304 176.870 -0.037 0.000 1.072 154 L CA 1.615 56.437 54.840 -0.030 0.000 0.755 154 L CB -0.718 41.327 42.059 -0.023 0.000 0.889 154 L HN 0.071 nan 8.230 nan 0.000 0.432 155 V N -2.635 117.257 119.914 -0.037 0.000 2.427 155 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 155 V C 2.444 178.515 176.094 -0.037 0.000 1.051 155 V CA 1.866 64.139 62.300 -0.045 0.000 1.048 155 V CB -1.019 30.779 31.823 -0.042 0.000 0.666 155 V HN 0.457 nan 8.190 nan 0.000 0.456 156 I N 0.218 120.769 120.570 -0.032 0.000 2.208 156 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 156 I C 3.112 179.214 176.117 -0.026 0.000 1.097 156 I CA 2.017 63.301 61.300 -0.028 0.000 1.363 156 I CB -0.383 37.601 38.000 -0.026 0.000 1.051 156 I HN 0.238 nan 8.210 nan 0.000 0.413 157 R N 0.587 121.071 120.500 -0.026 0.000 2.073 157 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 157 R C 2.488 178.776 176.300 -0.020 0.000 1.134 157 R CA 1.486 57.573 56.100 -0.022 0.000 0.952 157 R CB -0.563 29.724 30.300 -0.021 0.000 0.850 157 R HN 0.360 nan 8.270 nan 0.000 0.433 158 A N 1.554 124.358 122.820 -0.027 0.000 1.865 158 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 158 A C 2.179 179.760 177.584 -0.005 0.000 1.191 158 A CA 1.444 53.467 52.037 -0.022 0.000 0.623 158 A CB -0.609 18.355 19.000 -0.060 0.000 0.826 158 A HN 0.207 nan 8.150 nan 0.000 0.444 159 I N -0.148 120.413 120.570 -0.015 0.000 2.493 159 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 159 I C 2.476 178.585 176.117 -0.013 0.000 1.160 159 I CA 1.224 62.520 61.300 -0.006 0.000 1.445 159 I CB -0.244 37.749 38.000 -0.011 0.000 1.086 159 I HN 0.233 nan 8.210 nan 0.000 0.433 160 S N 0.885 116.573 115.700 -0.020 0.000 2.383 160 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 160 S C 2.311 176.884 174.600 -0.045 0.000 1.026 160 S CA 1.179 59.361 58.200 -0.030 0.000 0.981 160 S CB -0.247 62.937 63.200 -0.027 0.000 0.818 160 S HN 0.532 nan 8.310 nan 0.000 0.472 161 A N 1.933 124.732 122.820 -0.035 0.000 1.877 161 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 161 A C 2.397 179.910 177.584 -0.118 0.000 1.186 161 A CA 1.807 53.813 52.037 -0.051 0.000 0.620 161 A CB -1.270 17.733 19.000 0.004 0.000 0.822 161 A HN 0.514 nan 8.150 nan 0.000 0.443 162 A N -0.266 122.530 122.820 -0.039 0.000 1.917 162 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 162 A C 2.115 179.613 177.584 -0.144 0.000 1.182 162 A CA 2.067 54.081 52.037 -0.039 0.000 0.633 162 A CB -0.495 18.570 19.000 0.108 0.000 0.819 162 A HN 0.564 nan 8.150 nan 0.000 0.448 163 K N -0.792 119.557 120.400 -0.086 0.000 2.147 163 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 163 K C 2.149 178.677 176.600 -0.120 0.000 1.049 163 K CA 1.220 57.461 56.287 -0.076 0.000 0.936 163 K CB -0.083 32.391 32.500 -0.043 0.000 0.722 163 K HN 0.426 nan 8.250 nan 0.000 0.446 164 Q N 0.010 119.718 119.800 -0.154 0.000 2.369 164 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 164 Q C 1.231 177.095 176.000 -0.226 0.000 0.963 164 Q CA 0.997 56.706 55.803 -0.156 0.000 0.894 164 Q CB 0.434 29.093 28.738 -0.132 0.000 0.965 164 Q HN 0.206 nan 8.270 nan 0.000 0.475 165 R N -0.315 119.942 120.500 -0.406 0.000 2.531 165 R HA 0.156 4.496 4.340 -0.000 0.000 0.316 165 R C -0.447 175.582 176.300 -0.452 0.000 0.955 165 R CA -0.011 55.762 56.100 -0.544 0.000 1.120 165 R CB 0.835 30.504 30.300 -1.051 0.000 1.361 165 R HN 0.019 nan 8.270 nan 0.000 0.534 166 D N 0.551 120.783 120.400 -0.280 0.000 2.481 166 D HA 0.083 4.723 4.640 -0.000 0.000 0.246 166 D C 0.932 177.226 176.300 -0.009 0.000 1.109 166 D CA -0.213 53.774 54.000 -0.021 0.000 0.845 166 D CB 1.587 42.453 40.800 0.110 0.000 1.160 166 D HN -0.040 nan 8.370 nan 0.000 0.534 167 S N 2.411 118.122 115.700 0.018 0.000 2.481 167 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 167 S C 1.717 176.339 174.600 0.036 0.000 0.996 167 S CA 0.546 58.757 58.200 0.018 0.000 0.942 167 S CB 0.020 63.234 63.200 0.022 0.000 0.768 167 S HN 0.405 nan 8.310 nan 0.000 0.520 168 A N 0.671 123.523 122.820 0.053 0.000 2.208 168 A HA 0.455 4.775 4.320 -0.000 0.000 0.209 168 A C 0.971 178.588 177.584 0.055 0.000 1.161 168 A CA -0.066 52.006 52.037 0.059 0.000 0.782 168 A CB -0.124 18.917 19.000 0.070 0.000 0.816 168 A HN 0.426 nan 8.150 nan 0.000 0.477 169 S N -0.957 114.770 115.700 0.045 0.000 2.501 169 S HA 0.724 5.194 4.470 -0.000 0.000 0.301 169 S C 0.077 174.688 174.600 0.018 0.000 1.096 169 S CA 0.038 58.260 58.200 0.037 0.000 1.063 169 S CB 1.724 64.949 63.200 0.042 0.000 1.042 169 S HN 0.985 nan 8.310 nan 0.000 0.494 170 G N 0.153 108.964 108.800 0.019 0.000 2.356 170 G HA2 0.638 4.598 3.960 -0.000 0.000 0.294 170 G HA3 0.638 4.598 3.960 -0.000 0.000 0.294 170 G C -0.372 174.535 174.900 0.012 0.000 1.423 170 G CA 0.303 45.409 45.100 0.010 0.000 0.806 170 G HN 1.384 nan 8.290 nan 0.000 0.527 171 G N -1.112 107.692 108.800 0.007 0.000 2.610 171 G HA2 0.361 4.321 3.960 -0.000 0.000 0.304 171 G HA3 0.361 4.321 3.960 -0.000 0.000 0.304 171 G C -0.006 174.894 174.900 -0.000 0.000 1.309 171 G CA 0.357 45.462 45.100 0.008 0.000 0.906 171 G HN 1.961 nan 8.290 nan 0.000 0.521 172 M N 0.313 119.911 119.600 -0.002 0.000 2.245 172 M HA 0.564 5.044 4.480 -0.000 0.000 0.344 172 M C 0.657 176.948 176.300 -0.014 0.000 1.170 172 M CA -0.147 55.148 55.300 -0.009 0.000 1.135 172 M CB 0.053 32.646 32.600 -0.011 0.000 1.574 172 M HN 0.429 nan 8.290 nan 0.000 0.452 173 I N 4.078 124.638 120.570 -0.018 0.000 2.395 173 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 173 I C -0.442 175.658 176.117 -0.029 0.000 1.023 173 I CA -0.419 60.868 61.300 -0.022 0.000 1.350 173 I CB 0.686 38.673 38.000 -0.022 0.000 1.409 173 I HN 0.562 nan 8.210 nan 0.000 0.507 174 D N 5.518 125.896 120.400 -0.036 0.000 2.163 174 D HA 0.566 5.206 4.640 -0.000 0.000 0.248 174 D C -0.674 175.597 176.300 -0.048 0.000 1.035 174 D CA -0.116 53.857 54.000 -0.045 0.000 0.872 174 D CB 2.259 43.023 40.800 -0.060 0.000 1.183 174 D HN 0.045 nan 8.370 nan 0.000 0.445 175 V N 0.623 120.503 119.914 -0.057 0.000 2.789 175 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 175 V C -0.395 175.630 176.094 -0.115 0.000 1.073 175 V CA -0.921 61.335 62.300 -0.073 0.000 0.921 175 V CB 1.835 33.621 31.823 -0.063 0.000 1.009 175 V HN 0.700 nan 8.190 nan 0.000 0.426 176 A N 3.254 125.969 122.820 -0.175 0.000 2.401 176 A HA 0.958 5.277 4.320 -0.000 0.000 0.310 176 A C -1.181 176.229 177.584 -0.289 0.000 1.075 176 A CA -0.657 51.168 52.037 -0.353 0.000 0.746 176 A CB 2.037 20.622 19.000 -0.692 0.000 1.277 176 A HN 0.760 nan 8.150 nan 0.000 0.425 177 V N 2.443 122.182 119.914 -0.292 0.000 2.487 177 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 177 V C -0.660 175.338 176.094 -0.160 0.000 1.028 177 V CA -0.145 62.057 62.300 -0.164 0.000 0.860 177 V CB 1.403 33.170 31.823 -0.094 0.000 0.991 177 V HN 0.714 nan 8.190 nan 0.000 0.427 178 I N 4.821 125.350 120.570 -0.069 0.000 2.382 178 I HA 0.611 4.781 4.170 -0.000 0.000 0.286 178 I C 0.171 176.337 176.117 0.081 0.000 1.002 178 I CA -0.132 61.191 61.300 0.039 0.000 1.135 178 I CB 1.998 40.066 38.000 0.113 0.000 1.288 178 I HN 0.784 nan 8.210 nan 0.000 0.448 179 T N 1.250 115.877 114.554 0.122 0.000 2.906 179 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 179 T C 0.594 175.379 174.700 0.142 0.000 1.075 179 T CA -0.837 61.319 62.100 0.092 0.000 1.005 179 T CB 2.514 71.414 68.868 0.054 0.000 1.136 179 T HN 0.486 nan 8.240 nan 0.000 0.498 180 R N 1.024 121.542 120.500 0.030 0.000 2.073 180 R HA 0.015 4.355 4.340 -0.000 0.000 0.234 180 R C 2.348 178.701 176.300 0.089 0.000 1.134 180 R CA 1.972 58.044 56.100 -0.046 0.000 0.952 180 R CB -0.555 29.682 30.300 -0.105 0.000 0.850 180 R HN 0.786 nan 8.270 nan 0.000 0.433 181 K N -0.229 120.212 120.400 0.068 0.000 1.987 181 K HA -0.169 4.151 4.320 -0.000 0.000 0.216 181 K C 0.507 177.177 176.600 0.115 0.000 1.051 181 K CA 2.184 58.517 56.287 0.076 0.000 0.942 181 K CB -0.126 32.401 32.500 0.045 0.000 0.722 181 K HN 0.226 nan 8.250 nan 0.000 0.444 182 D N -0.563 119.907 120.400 0.116 0.000 2.398 182 D HA 0.141 4.781 4.640 -0.000 0.000 0.210 182 D C 0.823 177.199 176.300 0.127 0.000 1.094 182 D CA 0.740 54.801 54.000 0.101 0.000 0.839 182 D CB 0.817 41.652 40.800 0.059 0.000 0.963 182 D HN 0.525 nan 8.370 nan 0.000 0.506 183 G N 1.503 110.444 108.800 0.235 0.000 2.569 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.259 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.259 183 G C -0.442 174.565 174.900 0.178 0.000 1.263 183 G CA -0.400 44.823 45.100 0.205 0.000 0.928 183 G HN 0.304 nan 8.290 nan 0.000 0.572 184 Y N 0.673 120.970 120.300 -0.006 0.000 2.531 184 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 184 Y C 0.391 176.289 175.900 -0.003 0.000 1.024 184 Y CA -0.271 57.834 58.100 0.009 0.000 1.306 184 Y CB 0.616 39.067 38.460 -0.016 0.000 1.149 184 Y HN 0.500 nan 8.280 nan 0.000 0.527 185 V N 7.187 127.041 119.914 -0.099 0.000 2.407 185 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 185 V C -0.365 175.631 176.094 -0.163 0.000 1.018 185 V CA -1.040 61.235 62.300 -0.041 0.000 0.842 185 V CB 1.501 33.309 31.823 -0.025 0.000 0.996 185 V HN 0.634 nan 8.190 nan 0.000 0.426 186 Q N 4.532 124.311 119.800 -0.034 0.000 2.323 186 Q HA 0.386 4.726 4.340 -0.000 0.000 0.257 186 Q C -0.500 175.476 176.000 -0.040 0.000 1.022 186 Q CA -0.336 55.437 55.803 -0.049 0.000 0.919 186 Q CB 0.853 29.642 28.738 0.085 0.000 1.220 186 Q HN 0.643 nan 8.270 nan 0.000 0.427 187 L N 6.125 127.309 121.223 -0.065 0.000 2.514 187 L HA 0.073 4.413 4.340 -0.000 0.000 0.280 187 L C -1.902 174.951 176.870 -0.028 0.000 1.223 187 L CA -1.407 53.407 54.840 -0.043 0.000 0.864 187 L CB -0.294 41.736 42.059 -0.048 0.000 1.118 187 L HN 0.428 nan 8.230 nan 0.000 0.494 188 P HA 0.124 nan 4.420 nan 0.000 0.275 188 P C 0.530 177.821 177.300 -0.016 0.000 1.228 188 P CA -0.389 62.703 63.100 -0.013 0.000 0.786 188 P CB 0.692 32.386 31.700 -0.009 0.000 0.927 189 T N 1.058 115.604 114.554 -0.014 0.000 2.684 189 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 189 T C 1.200 175.892 174.700 -0.013 0.000 1.036 189 T CA 2.333 64.424 62.100 -0.015 0.000 1.148 189 T CB -1.038 67.823 68.868 -0.012 0.000 0.863 189 T HN 0.689 nan 8.240 nan 0.000 0.436 190 D N 0.768 121.161 120.400 -0.011 0.000 2.218 190 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 190 D C 2.040 178.333 176.300 -0.012 0.000 0.976 190 D CA 1.030 55.024 54.000 -0.010 0.000 0.853 190 D CB -0.418 40.377 40.800 -0.008 0.000 0.939 190 D HN 0.447 nan 8.370 nan 0.000 0.481 191 Q N -0.042 119.751 119.800 -0.013 0.000 2.083 191 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 191 Q C 2.182 178.172 176.000 -0.018 0.000 0.969 191 Q CA 0.937 56.731 55.803 -0.015 0.000 0.838 191 Q CB -0.044 28.684 28.738 -0.016 0.000 0.900 191 Q HN 0.437 nan 8.270 nan 0.000 0.436 192 I N 0.753 121.311 120.570 -0.019 0.000 2.179 192 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 192 I C 2.159 178.266 176.117 -0.018 0.000 1.088 192 I CA 1.399 62.687 61.300 -0.021 0.000 1.357 192 I CB -0.222 37.764 38.000 -0.024 0.000 1.051 192 I HN 0.262 nan 8.210 nan 0.000 0.409 193 E N 0.227 120.417 120.200 -0.016 0.000 2.085 193 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 193 E C 2.270 178.862 176.600 -0.013 0.000 0.994 193 E CA 1.757 58.149 56.400 -0.014 0.000 0.801 193 E CB -0.155 29.538 29.700 -0.011 0.000 0.743 193 E HN 0.399 nan 8.360 nan 0.000 0.453 194 S N 0.639 116.331 115.700 -0.013 0.000 2.359 194 S HA -0.238 4.232 4.470 -0.000 0.000 0.223 194 S C 1.945 176.537 174.600 -0.013 0.000 1.039 194 S CA 1.486 59.679 58.200 -0.012 0.000 1.042 194 S CB -0.106 63.087 63.200 -0.012 0.000 0.915 194 S HN 0.156 nan 8.310 nan 0.000 0.439 195 R N 0.157 120.648 120.500 -0.015 0.000 2.096 195 R HA 0.063 4.403 4.340 -0.000 0.000 0.235 195 R C 2.392 178.683 176.300 -0.017 0.000 1.127 195 R CA 1.678 57.768 56.100 -0.017 0.000 0.968 195 R CB -0.522 29.767 30.300 -0.019 0.000 0.861 195 R HN 0.488 nan 8.270 nan 0.000 0.440 196 I N 0.293 120.854 120.570 -0.017 0.000 2.163 196 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 196 I C 2.803 178.911 176.117 -0.015 0.000 1.085 196 I CA 1.325 62.615 61.300 -0.016 0.000 1.347 196 I CB -0.242 37.748 38.000 -0.016 0.000 1.044 196 I HN 0.174 nan 8.210 nan 0.000 0.408 197 R N 1.182 121.674 120.500 -0.013 0.000 2.070 197 R HA -0.229 4.111 4.340 -0.000 0.000 0.233 197 R C 2.461 178.753 176.300 -0.012 0.000 1.137 197 R CA 1.673 57.766 56.100 -0.012 0.000 0.945 197 R CB -0.247 30.047 30.300 -0.011 0.000 0.845 197 R HN 0.154 nan 8.270 nan 0.000 0.430 198 K N 0.937 121.330 120.400 -0.012 0.000 2.152 198 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 198 K C 1.788 178.381 176.600 -0.013 0.000 1.048 198 K CA 1.387 57.667 56.287 -0.012 0.000 0.933 198 K CB -0.101 32.392 32.500 -0.012 0.000 0.721 198 K HN 0.292 nan 8.250 nan 0.000 0.447 199 L N -0.116 121.098 121.223 -0.014 0.000 2.554 199 L HA 0.103 4.443 4.340 -0.000 0.000 0.226 199 L C 0.983 177.845 176.870 -0.013 0.000 1.137 199 L CA 0.532 55.364 54.840 -0.014 0.000 0.863 199 L CB 0.045 42.094 42.059 -0.016 0.000 0.985 199 L HN 0.466 nan 8.230 nan 0.000 0.451 200 G N 0.307 109.100 108.800 -0.013 0.000 2.204 200 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 200 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 200 G C 0.024 174.916 174.900 -0.013 0.000 1.062 200 G CA 0.074 45.167 45.100 -0.012 0.000 0.798 200 G HN 0.212 nan 8.290 nan 0.000 0.496 201 L N -1.316 119.898 121.223 -0.015 0.000 2.902 201 L HA 0.832 5.172 4.340 -0.000 0.000 0.229 201 L C 1.331 178.191 176.870 -0.017 0.000 1.324 201 L CA -1.404 53.426 54.840 -0.017 0.000 1.230 201 L CB 0.672 42.720 42.059 -0.018 0.000 2.134 201 L HN 0.175 nan 8.230 nan 0.000 0.567 202 I N -1.639 118.920 120.570 -0.019 0.000 3.516 202 I HA 0.334 4.504 4.170 -0.000 0.000 0.307 202 I C -0.260 175.847 176.117 -0.017 0.000 1.157 202 I CA -1.117 60.173 61.300 -0.017 0.000 0.983 202 I CB 1.568 39.556 38.000 -0.019 0.000 1.351 202 I HN 0.388 nan 8.210 nan 0.000 0.484 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502