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 3jtl_1_N 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 0.000 174.737 174.700 0.062 0.000 1.109 1 T CA 0.000 62.131 62.100 0.051 0.000 1.349 1 T CB 0.000 68.899 68.868 0.052 0.000 0.612 2 T N 2.369 116.953 114.554 0.050 0.000 3.031 2 T HA 0.724 5.074 4.350 -0.000 0.000 0.305 2 T C -0.434 174.285 174.700 0.031 0.000 0.985 2 T CA -0.733 61.398 62.100 0.052 0.000 1.008 2 T CB 1.499 70.398 68.868 0.052 0.000 1.005 2 T HN 0.910 nan 8.240 nan 0.000 0.444 3 T N 0.003 114.575 114.554 0.030 0.000 2.907 3 T HA 0.870 5.220 4.350 -0.000 0.000 0.292 3 T C -1.023 173.674 174.700 -0.004 0.000 1.043 3 T CA -0.850 61.261 62.100 0.019 0.000 1.003 3 T CB 1.983 70.875 68.868 0.039 0.000 1.084 3 T HN 0.534 nan 8.240 nan 0.000 0.483 4 V N 0.810 120.713 119.914 -0.018 0.000 3.012 4 V HA 0.911 5.031 4.120 -0.000 0.000 0.307 4 V C -0.552 175.523 176.094 -0.030 0.000 1.166 4 V CA 0.057 62.323 62.300 -0.056 0.000 0.974 4 V CB 1.974 33.737 31.823 -0.100 0.000 1.040 4 V HN 1.524 nan 8.190 nan 0.000 0.428 5 G N 5.676 114.458 108.800 -0.030 0.000 2.719 5 G HA2 0.732 4.692 3.960 -0.000 0.000 0.298 5 G HA3 0.732 4.692 3.960 -0.000 0.000 0.298 5 G C -1.288 173.614 174.900 0.003 0.000 1.433 5 G CA -0.341 44.762 45.100 0.005 0.000 1.034 5 G HN 1.433 nan 8.290 nan 0.000 0.517 6 I N -0.265 120.316 120.570 0.019 0.000 2.828 6 I HA 0.886 5.056 4.170 -0.000 0.000 0.302 6 I C -0.166 175.995 176.117 0.074 0.000 1.101 6 I CA -0.967 60.359 61.300 0.044 0.000 1.031 6 I CB 2.752 40.789 38.000 0.062 0.000 1.231 6 I HN 0.519 nan 8.210 nan 0.000 0.427 7 T N 3.017 117.629 114.554 0.097 0.000 2.925 7 T HA 0.796 5.146 4.350 -0.000 0.000 0.285 7 T C -0.373 174.417 174.700 0.148 0.000 1.021 7 T CA -0.567 61.583 62.100 0.084 0.000 1.042 7 T CB 1.944 70.826 68.868 0.022 0.000 1.037 7 T HN 0.702 nan 8.240 nan 0.000 0.481 8 L N 0.439 121.708 121.223 0.077 0.000 2.311 8 L HA 0.563 4.903 4.340 -0.000 0.000 0.245 8 L C 1.774 178.651 176.870 0.012 0.000 1.181 8 L CA -1.231 53.643 54.840 0.057 0.000 1.167 8 L CB 0.741 42.821 42.059 0.035 0.000 1.646 8 L HN 0.628 nan 8.230 nan 0.000 0.491 9 K N -0.086 120.310 120.400 -0.007 0.000 1.973 9 K HA -0.086 4.234 4.320 -0.000 0.000 0.212 9 K C -0.045 176.540 176.600 -0.025 0.000 1.047 9 K CA 1.818 58.093 56.287 -0.019 0.000 0.937 9 K CB 0.171 32.658 32.500 -0.022 0.000 0.721 9 K HN 0.438 nan 8.250 nan 0.000 0.440 10 D N -0.791 119.597 120.400 -0.020 0.000 2.819 10 D HA 0.297 4.937 4.640 -0.000 0.000 0.326 10 D C -1.339 174.952 176.300 -0.015 0.000 1.408 10 D CA 0.039 54.024 54.000 -0.024 0.000 0.811 10 D CB 1.298 42.084 40.800 -0.024 0.000 1.148 10 D HN 0.236 nan 8.370 nan 0.000 0.457 11 A N -0.342 122.475 122.820 -0.006 0.000 2.606 11 A HA 0.742 5.062 4.320 -0.000 0.000 0.293 11 A C -1.257 176.339 177.584 0.019 0.000 1.082 11 A CA -0.580 51.462 52.037 0.007 0.000 0.685 11 A CB 1.795 20.798 19.000 0.004 0.000 1.284 11 A HN -0.054 nan 8.150 nan 0.000 0.408 12 V N 1.288 121.219 119.914 0.028 0.000 2.709 12 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 12 V C -0.837 175.268 176.094 0.017 0.000 1.062 12 V CA -0.227 62.096 62.300 0.039 0.000 0.901 12 V CB 1.700 33.565 31.823 0.070 0.000 1.003 12 V HN 0.713 nan 8.190 nan 0.000 0.425 13 I N 5.001 125.581 120.570 0.018 0.000 2.436 13 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 13 I C -0.486 175.629 176.117 -0.005 0.000 1.010 13 I CA -0.370 60.924 61.300 -0.009 0.000 1.098 13 I CB 1.885 39.881 38.000 -0.007 0.000 1.266 13 I HN 0.398 nan 8.210 nan 0.000 0.434 14 M N 5.331 124.919 119.600 -0.021 0.000 2.465 14 M HA 0.822 5.302 4.480 -0.000 0.000 0.316 14 M C -0.732 175.556 176.300 -0.021 0.000 1.121 14 M CA -0.611 54.688 55.300 -0.001 0.000 0.934 14 M CB 2.523 35.146 32.600 0.039 0.000 1.692 14 M HN 0.665 nan 8.290 nan 0.000 0.444 15 A N 1.416 124.226 122.820 -0.015 0.000 2.515 15 A HA 0.936 5.256 4.320 -0.000 0.000 0.298 15 A C -0.506 177.070 177.584 -0.014 0.000 1.059 15 A CA -0.548 51.475 52.037 -0.023 0.000 0.698 15 A CB 1.849 20.830 19.000 -0.031 0.000 1.289 15 A HN 0.865 nan 8.150 nan 0.000 0.404 16 T N -1.273 113.271 114.554 -0.018 0.000 2.742 16 T HA 0.840 5.190 4.350 -0.000 0.000 0.282 16 T C -0.451 174.239 174.700 -0.017 0.000 1.025 16 T CA -0.242 61.852 62.100 -0.011 0.000 1.020 16 T CB 1.525 70.388 68.868 -0.009 0.000 1.317 16 T HN 0.999 nan 8.240 nan 0.000 0.538 17 E N -0.414 119.780 120.200 -0.009 0.000 2.370 17 E HA 0.611 4.961 4.350 -0.000 0.000 0.259 17 E C -0.134 176.460 176.600 -0.011 0.000 0.947 17 E CA -1.165 55.227 56.400 -0.012 0.000 0.809 17 E CB 1.002 30.698 29.700 -0.007 0.000 1.300 17 E HN 0.523 nan 8.360 nan 0.000 0.419 18 R N -0.159 120.335 120.500 -0.010 0.000 2.577 18 R HA 0.269 4.609 4.340 -0.000 0.000 0.344 18 R C -0.082 176.223 176.300 0.008 0.000 1.037 18 R CA -0.332 55.763 56.100 -0.009 0.000 1.102 18 R CB 0.421 30.710 30.300 -0.018 0.000 1.313 18 R HN 0.441 nan 8.270 nan 0.000 0.561 19 R N 1.077 121.584 120.500 0.012 0.000 2.357 19 R HA 0.323 4.663 4.340 -0.000 0.000 0.296 19 R C -0.881 175.433 176.300 0.024 0.000 1.052 19 R CA -0.170 55.940 56.100 0.016 0.000 0.988 19 R CB 1.117 31.423 30.300 0.009 0.000 1.025 19 R HN -0.190 nan 8.270 nan 0.000 0.469 20 V N 4.238 124.168 119.914 0.027 0.000 2.443 20 V HA 0.296 4.416 4.120 -0.000 0.000 0.293 20 V C -0.339 175.731 176.094 -0.041 0.000 1.021 20 V CA -0.747 61.569 62.300 0.027 0.000 0.848 20 V CB 1.641 33.523 31.823 0.097 0.000 0.998 20 V HN 1.006 nan 8.190 nan 0.000 0.424 21 T N 2.865 117.397 114.554 -0.037 0.000 2.855 21 T HA 0.676 5.026 4.350 -0.000 0.000 0.281 21 T C -0.358 174.306 174.700 -0.061 0.000 1.007 21 T CA -0.853 61.205 62.100 -0.070 0.000 1.009 21 T CB 1.729 70.589 68.868 -0.013 0.000 0.983 21 T HN 0.327 nan 8.240 nan 0.000 0.455 22 M N 2.744 122.286 119.600 -0.097 0.000 2.480 22 M HA 0.433 4.913 4.480 -0.000 0.000 0.320 22 M C 0.198 176.531 176.300 0.055 0.000 1.141 22 M CA -0.099 55.186 55.300 -0.025 0.000 1.102 22 M CB -0.632 31.940 32.600 -0.047 0.000 1.249 22 M HN 1.153 nan 8.290 nan 0.000 0.446 23 E N 2.110 122.341 120.200 0.052 0.000 2.684 23 E HA -0.284 4.066 4.350 -0.000 0.000 0.278 23 E C 0.364 177.011 176.600 0.079 0.000 1.319 23 E CA 1.791 58.233 56.400 0.069 0.000 1.404 23 E CB -0.669 29.081 29.700 0.083 0.000 1.935 23 E HN 0.818 nan 8.360 nan 0.000 0.581 24 N N 0.500 119.260 118.700 0.100 0.000 2.398 24 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 24 N C 0.111 175.718 175.510 0.162 0.000 1.122 24 N CA 0.360 53.468 53.050 0.097 0.000 0.866 24 N CB 0.174 38.703 38.487 0.070 0.000 0.970 24 N HN 0.149 nan 8.380 nan 0.000 0.462 25 F N 2.177 122.119 119.950 -0.014 0.000 2.371 25 F HA 0.441 4.968 4.527 -0.000 0.000 0.363 25 F C -0.346 175.431 175.800 -0.038 0.000 1.122 25 F CA -2.639 55.345 58.000 -0.026 0.000 1.129 25 F CB 0.156 39.138 39.000 -0.029 0.000 1.173 25 F HN -0.080 nan 8.300 nan 0.000 0.489 26 I N 8.547 129.167 120.570 0.085 0.000 2.357 26 I HA -0.049 4.121 4.170 -0.000 0.000 0.300 26 I C 1.514 177.392 176.117 -0.399 0.000 1.159 26 I CA 0.072 61.298 61.300 -0.124 0.000 1.339 26 I CB 0.328 38.322 38.000 -0.011 0.000 1.458 26 I HN 0.686 nan 8.210 nan 0.000 0.577 27 M N 4.079 123.270 119.600 -0.682 0.000 2.156 27 M HA -0.025 4.454 4.480 -0.000 0.000 0.264 27 M C 0.473 176.277 176.300 -0.828 0.000 1.067 27 M CA 1.510 56.234 55.300 -0.959 0.000 1.131 27 M CB -0.089 31.910 32.600 -1.001 0.000 1.368 27 M HN 0.511 nan 8.290 nan 0.000 0.416 28 H N -0.284 118.689 119.070 -0.162 0.000 2.667 28 H HA 0.281 4.836 4.556 -0.000 0.000 0.353 28 H C -0.092 175.201 175.328 -0.059 0.000 1.072 28 H CA -0.359 55.636 56.048 -0.087 0.000 1.214 28 H CB 1.183 30.904 29.762 -0.067 0.000 1.600 28 H HN 0.044 nan 8.280 nan 0.000 0.527 29 K N 0.911 121.356 120.400 0.075 0.000 2.426 29 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 29 K C 0.549 177.168 176.600 0.031 0.000 1.028 29 K CA 0.294 56.602 56.287 0.035 0.000 1.047 29 K CB 0.746 33.260 32.500 0.023 0.000 0.821 29 K HN 0.364 nan 8.250 nan 0.000 0.513 30 N N 0.788 119.514 118.700 0.043 0.000 2.622 30 N HA 0.069 4.809 4.740 -0.000 0.000 0.293 30 N C -0.618 174.884 175.510 -0.014 0.000 1.788 30 N CA -0.071 52.984 53.050 0.008 0.000 0.860 30 N CB 1.128 39.617 38.487 0.004 0.000 1.388 30 N HN 0.111 nan 8.380 nan 0.000 0.496 31 G N 0.489 109.285 108.800 -0.005 0.000 2.588 31 G HA2 0.257 4.217 3.960 -0.000 0.000 0.281 31 G HA3 0.257 4.217 3.960 -0.000 0.000 0.281 31 G C -0.437 174.437 174.900 -0.043 0.000 1.236 31 G CA -0.157 44.928 45.100 -0.025 0.000 0.969 31 G HN 0.167 nan 8.290 nan 0.000 0.504 32 K N -0.457 119.913 120.400 -0.050 0.000 2.463 32 K HA 0.409 4.729 4.320 -0.000 0.000 0.255 32 K C -0.093 176.405 176.600 -0.170 0.000 0.942 32 K CA -0.575 55.612 56.287 -0.167 0.000 0.814 32 K CB 1.091 33.435 32.500 -0.260 0.000 1.122 32 K HN 0.393 nan 8.250 nan 0.000 0.425 33 K N 3.139 123.427 120.400 -0.187 0.000 2.438 33 K HA 0.151 4.471 4.320 -0.000 0.000 0.206 33 K C -0.567 176.000 176.600 -0.056 0.000 1.081 33 K CA -0.347 55.929 56.287 -0.018 0.000 1.053 33 K CB 0.637 33.157 32.500 0.033 0.000 0.908 33 K HN 0.271 nan 8.250 nan 0.000 0.556 34 L N 0.827 121.860 121.223 -0.318 0.000 2.356 34 L HA 0.546 4.886 4.340 -0.000 0.000 0.277 34 L C -1.586 175.044 176.870 -0.400 0.000 0.996 34 L CA -0.528 54.215 54.840 -0.162 0.000 0.822 34 L CB 0.714 42.731 42.059 -0.070 0.000 1.256 34 L HN -0.133 nan 8.230 nan 0.000 0.413 35 F N 2.647 122.632 119.950 0.059 0.000 2.565 35 F HA 0.477 5.004 4.527 -0.000 0.000 0.313 35 F C -0.056 175.676 175.800 -0.113 0.000 1.091 35 F CA -0.516 57.474 58.000 -0.016 0.000 0.915 35 F CB 1.954 40.929 39.000 -0.041 0.000 1.208 35 F HN 0.473 nan 8.300 nan 0.000 0.453 36 Q N 3.788 123.471 119.800 -0.196 0.000 2.267 36 Q HA 0.435 4.775 4.340 -0.000 0.000 0.255 36 Q C 0.280 176.145 176.000 -0.225 0.000 0.923 36 Q CA -0.116 55.328 55.803 -0.598 0.000 0.925 36 Q CB 0.959 29.017 28.738 -1.133 0.000 1.195 36 Q HN 0.880 nan 8.270 nan 0.000 0.417 37 I N -0.590 119.884 120.570 -0.160 0.000 4.327 37 I HA 0.521 4.691 4.170 -0.000 0.000 0.331 37 I C -0.215 175.849 176.117 -0.089 0.000 1.348 37 I CA -0.296 60.949 61.300 -0.092 0.000 1.152 37 I CB 0.779 38.746 38.000 -0.054 0.000 1.151 37 I HN 0.393 nan 8.210 nan 0.000 0.410 38 D N 0.083 120.419 120.400 -0.106 0.000 2.825 38 D HA 0.291 4.931 4.640 -0.000 0.000 0.327 38 D C 0.678 176.889 176.300 -0.148 0.000 1.277 38 D CA -0.035 53.911 54.000 -0.091 0.000 0.950 38 D CB 1.834 42.612 40.800 -0.038 0.000 1.438 38 D HN -0.177 nan 8.370 nan 0.000 0.526 39 T N -0.407 114.024 114.554 -0.205 0.000 2.777 39 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 39 T C 0.603 175.006 174.700 -0.496 0.000 1.040 39 T CA 1.484 63.306 62.100 -0.463 0.000 1.141 39 T CB -0.190 68.221 68.868 -0.762 0.000 0.868 39 T HN 0.330 nan 8.240 nan 0.000 0.444 40 Y N 1.048 121.397 120.300 0.081 0.000 2.698 40 Y HA 0.407 4.957 4.550 -0.000 0.000 0.261 40 Y C 0.118 176.098 175.900 0.134 0.000 1.104 40 Y CA -0.856 57.317 58.100 0.121 0.000 1.145 40 Y CB 0.120 38.636 38.460 0.094 0.000 1.191 40 Y HN -0.023 nan 8.280 nan 0.000 0.564 41 T N -0.223 114.447 114.554 0.194 0.000 2.916 41 T HA 0.745 5.095 4.350 -0.000 0.000 0.298 41 T C 0.143 174.929 174.700 0.144 0.000 1.031 41 T CA -0.815 61.383 62.100 0.164 0.000 0.993 41 T CB 1.990 70.907 68.868 0.082 0.000 1.045 41 T HN 0.346 nan 8.240 nan 0.000 0.454 42 G N 1.379 110.310 108.800 0.217 0.000 2.605 42 G HA2 0.772 4.731 3.960 -0.000 0.000 0.296 42 G HA3 0.772 4.731 3.960 -0.000 0.000 0.296 42 G C -1.541 173.465 174.900 0.176 0.000 1.304 42 G CA -0.756 44.484 45.100 0.233 0.000 0.941 42 G HN 0.703 nan 8.290 nan 0.000 0.475 43 M N 1.258 120.964 119.600 0.177 0.000 2.446 43 M HA 0.560 5.039 4.480 -0.000 0.000 0.294 43 M C -0.471 175.945 176.300 0.193 0.000 1.158 43 M CA -0.659 54.730 55.300 0.149 0.000 0.899 43 M CB 2.545 35.202 32.600 0.095 0.000 1.687 43 M HN 0.723 nan 8.290 nan 0.000 0.455 44 T N 2.638 117.281 114.554 0.149 0.000 2.856 44 T HA 0.782 5.132 4.350 -0.000 0.000 0.283 44 T C -0.613 174.164 174.700 0.128 0.000 1.008 44 T CA -0.784 61.404 62.100 0.147 0.000 0.997 44 T CB 1.125 70.052 68.868 0.098 0.000 0.992 44 T HN 0.651 nan 8.240 nan 0.000 0.454 45 I N 0.317 120.975 120.570 0.146 0.000 2.509 45 I HA 0.933 5.103 4.170 -0.000 0.000 0.293 45 I C -0.452 175.718 176.117 0.088 0.000 1.020 45 I CA -1.387 59.977 61.300 0.106 0.000 1.088 45 I CB 1.726 39.794 38.000 0.115 0.000 1.267 45 I HN 0.954 nan 8.210 nan 0.000 0.430 46 A N 3.843 126.703 122.820 0.066 0.000 2.469 46 A HA 1.046 5.366 4.320 -0.000 0.000 0.299 46 A C 0.090 177.704 177.584 0.051 0.000 1.098 46 A CA -0.188 51.885 52.037 0.060 0.000 0.737 46 A CB 1.157 20.194 19.000 0.060 0.000 1.312 46 A HN 2.015 nan 8.150 nan 0.000 0.414 47 G N -0.850 107.979 108.800 0.049 0.000 2.428 47 G HA2 0.339 4.299 3.960 -0.000 0.000 0.202 47 G HA3 0.339 4.299 3.960 -0.000 0.000 0.202 47 G C -0.706 174.219 174.900 0.041 0.000 1.247 47 G CA -0.292 44.834 45.100 0.044 0.000 1.020 47 G HN 1.995 nan 8.290 nan 0.000 0.529 48 L N 1.052 122.298 121.223 0.039 0.000 2.559 48 L HA 0.358 4.698 4.340 -0.000 0.000 0.274 48 L C 2.005 178.894 176.870 0.032 0.000 1.205 48 L CA 0.945 55.805 54.840 0.034 0.000 0.907 48 L CB 0.984 43.061 42.059 0.031 0.000 1.153 48 L HN 0.924 nan 8.230 nan 0.000 0.490 49 V N 5.053 124.986 119.914 0.031 0.000 2.295 49 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 49 V C 2.243 178.345 176.094 0.013 0.000 1.049 49 V CA 1.847 64.166 62.300 0.031 0.000 1.024 49 V CB -1.783 30.063 31.823 0.038 0.000 0.648 49 V HN 0.992 nan 8.190 nan 0.000 0.447 50 G N 0.120 108.927 108.800 0.011 0.000 2.476 50 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 50 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 50 G C 1.270 176.165 174.900 -0.008 0.000 1.164 50 G CA 1.305 46.405 45.100 -0.001 0.000 0.768 50 G HN 0.500 nan 8.290 nan 0.000 0.560 51 D N 0.826 121.240 120.400 0.023 0.000 2.097 51 D HA -0.009 4.631 4.640 -0.000 0.000 0.197 51 D C 2.893 179.190 176.300 -0.005 0.000 0.984 51 D CA 1.252 55.301 54.000 0.081 0.000 0.826 51 D CB -0.618 40.270 40.800 0.148 0.000 0.973 51 D HN 0.276 nan 8.370 nan 0.000 0.460 52 A N 0.920 123.726 122.820 -0.023 0.000 1.892 52 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 52 A C 2.144 179.631 177.584 -0.161 0.000 1.188 52 A CA 1.880 53.873 52.037 -0.074 0.000 0.631 52 A CB -0.770 18.221 19.000 -0.014 0.000 0.822 52 A HN 0.261 nan 8.150 nan 0.000 0.447 53 Q N -0.684 119.034 119.800 -0.138 0.000 2.050 53 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 53 Q C 2.181 178.031 176.000 -0.251 0.000 0.980 53 Q CA 1.671 57.353 55.803 -0.203 0.000 0.840 53 Q CB -0.436 28.235 28.738 -0.112 0.000 0.898 53 Q HN 0.482 nan 8.270 nan 0.000 0.424 54 V N 1.357 121.133 119.914 -0.230 0.000 2.317 54 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 54 V C 2.199 177.938 176.094 -0.591 0.000 1.065 54 V CA 1.755 63.837 62.300 -0.364 0.000 1.049 54 V CB -0.547 31.085 31.823 -0.318 0.000 0.651 54 V HN 0.356 nan 8.190 nan 0.000 0.450 55 L N -0.878 120.037 121.223 -0.512 0.000 2.093 55 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 55 L C 2.421 179.094 176.870 -0.328 0.000 1.085 55 L CA 0.844 55.386 54.840 -0.497 0.000 0.755 55 L CB -0.494 41.289 42.059 -0.461 0.000 0.904 55 L HN 0.191 nan 8.230 nan 0.000 0.435 56 V N -0.089 119.612 119.914 -0.355 0.000 2.343 56 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 56 V C 2.617 178.549 176.094 -0.271 0.000 1.051 56 V CA 1.734 63.795 62.300 -0.398 0.000 1.036 56 V CB -0.585 30.769 31.823 -0.782 0.000 0.654 56 V HN 0.422 nan 8.190 nan 0.000 0.451 57 R N -1.216 119.151 120.500 -0.222 0.000 2.075 57 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 57 R C 2.358 178.695 176.300 0.062 0.000 1.126 57 R CA 1.831 57.883 56.100 -0.081 0.000 0.963 57 R CB -0.507 29.767 30.300 -0.044 0.000 0.858 57 R HN 0.559 nan 8.270 nan 0.000 0.435 58 Y N 0.013 120.239 120.300 -0.123 0.000 2.165 58 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 58 Y C 2.632 178.471 175.900 -0.102 0.000 1.155 58 Y CA 0.250 58.290 58.100 -0.100 0.000 1.164 58 Y CB -0.039 38.353 38.460 -0.113 0.000 0.978 58 Y HN 0.033 nan 8.280 nan 0.000 0.513 59 M N 0.407 120.033 119.600 0.044 0.000 2.077 59 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 59 M C 1.974 178.255 176.300 -0.032 0.000 1.070 59 M CA 1.559 56.846 55.300 -0.022 0.000 1.125 59 M CB -1.041 31.516 32.600 -0.071 0.000 1.339 59 M HN 0.139 nan 8.290 nan 0.000 0.409 60 K N 0.070 120.441 120.400 -0.048 0.000 2.034 60 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 60 K C 2.047 178.633 176.600 -0.023 0.000 1.051 60 K CA 1.916 58.177 56.287 -0.045 0.000 0.931 60 K CB -0.395 32.072 32.500 -0.054 0.000 0.715 60 K HN 0.337 nan 8.250 nan 0.000 0.446 61 A N 1.524 124.339 122.820 -0.009 0.000 1.841 61 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 61 A C 2.119 179.699 177.584 -0.007 0.000 1.199 61 A CA 2.052 54.084 52.037 -0.007 0.000 0.621 61 A CB -0.620 18.377 19.000 -0.005 0.000 0.835 61 A HN 0.335 nan 8.150 nan 0.000 0.445 62 E N 0.051 120.246 120.200 -0.009 0.000 2.268 62 E HA -0.046 4.303 4.350 -0.000 0.000 0.195 62 E C 1.703 178.320 176.600 0.029 0.000 0.995 62 E CA 0.894 57.294 56.400 -0.000 0.000 0.836 62 E CB -0.373 29.316 29.700 -0.019 0.000 0.763 62 E HN 0.611 nan 8.360 nan 0.000 0.491 63 L N -0.080 121.146 121.223 0.003 0.000 2.209 63 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 63 L C 2.502 179.401 176.870 0.048 0.000 1.094 63 L CA 1.072 55.916 54.840 0.005 0.000 0.790 63 L CB -0.294 41.738 42.059 -0.045 0.000 0.932 63 L HN 0.230 nan 8.230 nan 0.000 0.447 64 E N 0.740 120.954 120.200 0.023 0.000 2.106 64 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 64 E C 2.227 178.851 176.600 0.040 0.000 0.984 64 E CA 0.908 57.321 56.400 0.021 0.000 0.806 64 E CB 0.097 29.796 29.700 -0.002 0.000 0.750 64 E HN 0.269 nan 8.360 nan 0.000 0.458 65 L N 0.273 121.520 121.223 0.041 0.000 2.093 65 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 65 L C 2.172 179.076 176.870 0.056 0.000 1.085 65 L CA 1.627 56.485 54.840 0.031 0.000 0.755 65 L CB -0.655 41.413 42.059 0.014 0.000 0.904 65 L HN 0.256 nan 8.230 nan 0.000 0.435 66 Y N 0.241 120.524 120.300 -0.027 0.000 2.145 66 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 66 Y C 2.899 178.790 175.900 -0.015 0.000 1.145 66 Y CA 2.166 60.252 58.100 -0.022 0.000 1.148 66 Y CB -0.180 38.266 38.460 -0.024 0.000 0.981 66 Y HN 0.160 nan 8.280 nan 0.000 0.507 67 R N 0.017 120.647 120.500 0.217 0.000 2.105 67 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 67 R C 2.052 178.374 176.300 0.036 0.000 1.135 67 R CA 1.905 58.090 56.100 0.140 0.000 0.967 67 R CB -0.389 29.971 30.300 0.100 0.000 0.861 67 R HN 0.453 nan 8.270 nan 0.000 0.442 68 L N -0.137 121.091 121.223 0.009 0.000 2.131 68 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 68 L C 2.371 179.211 176.870 -0.050 0.000 1.087 68 L CA 1.148 55.978 54.840 -0.016 0.000 0.767 68 L CB -0.327 41.724 42.059 -0.014 0.000 0.917 68 L HN 0.251 nan 8.230 nan 0.000 0.441 69 Q N -0.310 119.435 119.800 -0.091 0.000 2.311 69 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 69 Q C 1.916 177.812 176.000 -0.173 0.000 0.954 69 Q CA 0.968 56.691 55.803 -0.134 0.000 0.885 69 Q CB 0.209 28.840 28.738 -0.179 0.000 0.963 69 Q HN 0.285 nan 8.270 nan 0.000 0.471 70 R N -0.649 119.728 120.500 -0.206 0.000 2.344 70 R HA 0.208 4.548 4.340 -0.000 0.000 0.209 70 R C 0.024 176.287 176.300 -0.063 0.000 0.886 70 R CA 0.002 55.986 56.100 -0.192 0.000 1.040 70 R CB 0.583 30.669 30.300 -0.358 0.000 1.114 70 R HN -0.008 nan 8.270 nan 0.000 0.547 71 R N -0.751 119.733 120.500 -0.026 0.000 3.847 71 R HA -0.154 4.186 4.340 -0.000 0.000 0.304 71 R C -0.535 175.794 176.300 0.048 0.000 1.203 71 R CA 1.139 57.247 56.100 0.013 0.000 0.835 71 R CB -2.256 28.047 30.300 0.005 0.000 1.253 71 R HN 0.222 nan 8.270 nan 0.000 0.516 72 V N -2.917 117.047 119.914 0.083 0.000 3.078 72 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 72 V C -0.235 175.975 176.094 0.194 0.000 1.138 72 V CA -1.269 61.107 62.300 0.127 0.000 1.007 72 V CB 2.400 34.295 31.823 0.119 0.000 1.045 72 V HN 0.179 nan 8.190 nan 0.000 0.432 73 N N 2.773 121.576 118.700 0.173 0.000 2.525 73 N HA 0.403 5.143 4.740 -0.000 0.000 0.271 73 N C -0.083 175.484 175.510 0.095 0.000 1.194 73 N CA -0.270 52.870 53.050 0.151 0.000 0.964 73 N CB 0.831 39.413 38.487 0.159 0.000 1.126 73 N HN 0.946 nan 8.380 nan 0.000 0.452 74 M N 2.752 122.300 119.600 -0.087 0.000 2.269 74 M HA 0.113 4.593 4.480 -0.000 0.000 0.350 74 M C -2.178 174.007 176.300 -0.191 0.000 1.429 74 M CA -1.054 53.992 55.300 -0.423 0.000 1.063 74 M CB 0.439 32.577 32.600 -0.772 0.000 1.841 74 M HN 0.325 nan 8.290 nan 0.000 0.455 75 P HA -0.085 nan 4.420 nan 0.000 0.265 75 P C 0.584 177.789 177.300 -0.158 0.000 1.187 75 P CA -0.126 62.914 63.100 -0.100 0.000 0.766 75 P CB 0.296 31.943 31.700 -0.088 0.000 0.820 76 I N 2.114 122.612 120.570 -0.120 0.000 2.286 76 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 76 I C 2.032 177.943 176.117 -0.343 0.000 1.115 76 I CA 1.677 62.900 61.300 -0.129 0.000 1.392 76 I CB -1.163 36.867 38.000 0.051 0.000 1.065 76 I HN 0.558 nan 8.210 nan 0.000 0.418 77 E N 1.099 121.080 120.200 -0.366 0.000 2.153 77 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 77 E C 2.298 178.634 176.600 -0.440 0.000 0.988 77 E CA 1.282 57.368 56.400 -0.524 0.000 0.811 77 E CB 0.118 29.699 29.700 -0.198 0.000 0.746 77 E HN 0.453 nan 8.360 nan 0.000 0.466 78 A N 0.293 122.934 122.820 -0.298 0.000 1.898 78 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 78 A C 2.379 179.792 177.584 -0.285 0.000 1.181 78 A CA 1.255 53.139 52.037 -0.254 0.000 0.620 78 A CB -0.626 18.234 19.000 -0.234 0.000 0.819 78 A HN 0.210 nan 8.150 nan 0.000 0.442 79 V N 0.009 119.739 119.914 -0.307 0.000 2.282 79 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 79 V C 3.068 178.996 176.094 -0.277 0.000 1.057 79 V CA 2.150 64.292 62.300 -0.263 0.000 1.032 79 V CB -1.265 30.431 31.823 -0.211 0.000 0.645 79 V HN 0.627 nan 8.190 nan 0.000 0.447 80 A N -0.373 122.184 122.820 -0.438 0.000 1.902 80 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 80 A C 2.396 179.805 177.584 -0.292 0.000 1.181 80 A CA 2.508 54.271 52.037 -0.458 0.000 0.623 80 A CB -1.009 17.383 19.000 -1.013 0.000 0.818 80 A HN 0.521 nan 8.150 nan 0.000 0.443 81 T N 0.191 114.573 114.554 -0.287 0.000 2.746 81 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 81 T C 1.819 176.447 174.700 -0.121 0.000 1.039 81 T CA 1.430 63.431 62.100 -0.165 0.000 1.142 81 T CB -0.393 68.391 68.868 -0.140 0.000 0.866 81 T HN 0.291 nan 8.240 nan 0.000 0.444 82 L N 0.980 122.122 121.223 -0.135 0.000 2.012 82 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 82 L C 2.178 179.002 176.870 -0.077 0.000 1.073 82 L CA 1.635 56.418 54.840 -0.094 0.000 0.748 82 L CB -0.806 41.191 42.059 -0.105 0.000 0.891 82 L HN 0.249 nan 8.230 nan 0.000 0.431 83 L N -1.625 119.539 121.223 -0.098 0.000 2.093 83 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 83 L C 2.578 179.414 176.870 -0.057 0.000 1.085 83 L CA 1.226 56.016 54.840 -0.083 0.000 0.755 83 L CB -0.574 41.427 42.059 -0.096 0.000 0.904 83 L HN 0.247 nan 8.230 nan 0.000 0.435 84 S N 0.003 115.668 115.700 -0.059 0.000 2.368 84 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 84 S C 1.776 176.365 174.600 -0.019 0.000 1.044 84 S CA 1.707 59.886 58.200 -0.034 0.000 1.062 84 S CB -0.271 62.905 63.200 -0.039 0.000 0.931 84 S HN 0.463 nan 8.310 nan 0.000 0.440 85 N N 0.650 119.336 118.700 -0.022 0.000 2.188 85 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 85 N C 1.751 177.271 175.510 0.017 0.000 1.018 85 N CA 1.021 54.069 53.050 -0.005 0.000 0.858 85 N CB -0.337 38.144 38.487 -0.009 0.000 0.989 85 N HN 0.445 nan 8.380 nan 0.000 0.426 86 M N 0.025 119.636 119.600 0.019 0.000 2.086 86 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 86 M C 1.629 178.000 176.300 0.118 0.000 1.067 86 M CA 1.228 56.566 55.300 0.063 0.000 1.116 86 M CB -0.201 32.415 32.600 0.026 0.000 1.348 86 M HN 0.028 nan 8.290 nan 0.000 0.407 87 L N 0.321 121.591 121.223 0.078 0.000 2.109 87 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 87 L C 2.216 179.130 176.870 0.073 0.000 1.086 87 L CA 1.531 56.449 54.840 0.130 0.000 0.760 87 L CB -1.260 40.838 42.059 0.066 0.000 0.910 87 L HN 0.394 nan 8.230 nan 0.000 0.437 88 N N -0.300 118.416 118.700 0.026 0.000 2.106 88 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 88 N C 1.841 177.348 175.510 -0.005 0.000 1.029 88 N CA 1.179 54.222 53.050 -0.012 0.000 0.848 88 N CB 0.118 38.596 38.487 -0.017 0.000 1.007 88 N HN 0.393 nan 8.380 nan 0.000 0.423 89 Q N -0.032 119.785 119.800 0.027 0.000 2.197 89 Q HA -0.156 4.184 4.340 -0.000 0.000 0.211 89 Q C 1.321 177.342 176.000 0.036 0.000 0.993 89 Q CA 1.838 57.663 55.803 0.037 0.000 0.883 89 Q CB 0.061 28.831 28.738 0.054 0.000 0.916 89 Q HN 0.419 nan 8.270 nan 0.000 0.418 90 V N -1.733 118.205 119.914 0.040 0.000 2.933 90 V HA 0.161 4.281 4.120 -0.000 0.000 0.374 90 V C 1.095 177.167 176.094 -0.037 0.000 1.321 90 V CA -0.037 62.269 62.300 0.010 0.000 1.290 90 V CB -0.055 31.758 31.823 -0.017 0.000 1.346 90 V HN 0.268 nan 8.190 nan 0.000 0.560 91 K N -0.022 120.318 120.400 -0.100 0.000 2.152 91 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 91 K C 1.380 177.819 176.600 -0.269 0.000 1.048 91 K CA 2.105 58.257 56.287 -0.225 0.000 0.933 91 K CB -0.585 31.688 32.500 -0.378 0.000 0.721 91 K HN 0.571 nan 8.250 nan 0.000 0.447 92 Y N 0.119 120.415 120.300 -0.006 0.000 2.490 92 Y HA 0.236 4.786 4.550 -0.000 0.000 0.281 92 Y C 0.995 176.879 175.900 -0.027 0.000 1.174 92 Y CA -0.069 58.024 58.100 -0.012 0.000 1.295 92 Y CB 0.504 38.959 38.460 -0.008 0.000 1.062 92 Y HN -0.005 nan 8.280 nan 0.000 0.522 93 M N 1.226 120.854 119.600 0.048 0.000 3.951 93 M HA 0.240 4.720 4.480 -0.000 0.000 0.444 93 M C -2.833 173.403 176.300 -0.107 0.000 1.957 93 M CA -1.357 53.933 55.300 -0.017 0.000 0.521 93 M CB 1.146 33.733 32.600 -0.023 0.000 1.436 93 M HN -0.139 nan 8.290 nan 0.000 0.525 94 P HA 0.247 nan 4.420 nan 0.000 0.278 94 P C -1.192 176.007 177.300 -0.170 0.000 1.266 94 P CA -0.145 62.891 63.100 -0.108 0.000 0.807 94 P CB 0.517 32.198 31.700 -0.032 0.000 1.094 95 Y N -0.089 120.197 120.300 -0.024 0.000 2.402 95 Y HA 0.206 4.755 4.550 -0.000 0.000 0.333 95 Y C 1.329 177.214 175.900 -0.025 0.000 1.076 95 Y CA 0.061 58.141 58.100 -0.033 0.000 1.299 95 Y CB 0.234 38.665 38.460 -0.048 0.000 1.197 95 Y HN 0.040 nan 8.280 nan 0.000 0.517 96 M N 6.284 125.945 119.600 0.102 0.000 3.117 96 M HA 0.309 4.789 4.480 -0.000 0.000 0.292 96 M C -0.937 175.401 176.300 0.062 0.000 1.357 96 M CA -0.385 54.952 55.300 0.061 0.000 1.463 96 M CB -0.358 32.263 32.600 0.035 0.000 1.105 96 M HN 0.489 nan 8.290 nan 0.000 0.553 97 V N -1.030 118.924 119.914 0.066 0.000 3.160 97 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 97 V C -1.131 174.988 176.094 0.042 0.000 1.181 97 V CA -0.833 61.497 62.300 0.049 0.000 1.047 97 V CB 2.461 34.306 31.823 0.036 0.000 1.068 97 V HN 0.574 nan 8.190 nan 0.000 0.441 98 Q N 1.140 120.964 119.800 0.040 0.000 2.275 98 Q HA 0.654 4.994 4.340 -0.000 0.000 0.266 98 Q C -1.818 174.210 176.000 0.046 0.000 1.002 98 Q CA -0.453 55.377 55.803 0.045 0.000 0.761 98 Q CB 2.306 31.077 28.738 0.054 0.000 1.255 98 Q HN 0.794 nan 8.270 nan 0.000 0.446 99 L N 3.528 124.776 121.223 0.043 0.000 2.334 99 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 99 L C -0.635 176.277 176.870 0.070 0.000 1.014 99 L CA -0.866 54.001 54.840 0.044 0.000 0.815 99 L CB 1.484 43.551 42.059 0.013 0.000 1.268 99 L HN 0.402 nan 8.230 nan 0.000 0.428 100 L N 3.210 124.483 121.223 0.082 0.000 2.322 100 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 100 L C -0.763 176.175 176.870 0.113 0.000 1.014 100 L CA -0.794 54.108 54.840 0.103 0.000 0.815 100 L CB 2.302 44.417 42.059 0.093 0.000 1.247 100 L HN 0.273 nan 8.230 nan 0.000 0.421 101 V N 2.239 122.241 119.914 0.146 0.000 2.407 101 V HA 0.695 4.815 4.120 -0.000 0.000 0.291 101 V C 0.308 176.526 176.094 0.206 0.000 1.018 101 V CA -0.397 61.988 62.300 0.142 0.000 0.842 101 V CB 1.622 33.495 31.823 0.083 0.000 0.996 101 V HN 0.886 nan 8.190 nan 0.000 0.426 102 G N 2.344 111.254 108.800 0.183 0.000 2.519 102 G HA2 0.886 4.846 3.960 -0.000 0.000 0.307 102 G HA3 0.886 4.846 3.960 -0.000 0.000 0.307 102 G C -0.350 174.673 174.900 0.205 0.000 1.266 102 G CA -0.203 45.016 45.100 0.199 0.000 0.970 102 G HN 1.195 nan 8.290 nan 0.000 0.481 103 G N -0.647 108.285 108.800 0.220 0.000 2.320 103 G HA2 0.429 4.389 3.960 -0.000 0.000 0.296 103 G HA3 0.429 4.389 3.960 -0.000 0.000 0.296 103 G C -1.873 173.161 174.900 0.222 0.000 1.306 103 G CA -0.735 44.498 45.100 0.222 0.000 0.836 103 G HN 0.624 nan 8.290 nan 0.000 0.517 104 I N 2.102 122.793 120.570 0.202 0.000 2.418 104 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 104 I C -0.122 176.053 176.117 0.098 0.000 1.008 104 I CA -0.466 60.908 61.300 0.122 0.000 1.104 104 I CB 1.257 39.253 38.000 -0.006 0.000 1.264 104 I HN 0.856 nan 8.210 nan 0.000 0.438 105 D N 3.474 123.962 120.400 0.147 0.000 3.016 105 D HA 0.031 4.671 4.640 -0.000 0.000 0.237 105 D C 1.539 177.864 176.300 0.041 0.000 1.275 105 D CA 0.676 54.726 54.000 0.084 0.000 1.231 105 D CB -0.353 40.504 40.800 0.095 0.000 0.924 105 D HN 0.445 nan 8.370 nan 0.000 0.200 106 T N -2.241 112.362 114.554 0.081 0.000 2.896 106 T HA 0.385 4.735 4.350 -0.000 0.000 0.263 106 T C 0.957 175.675 174.700 0.029 0.000 1.050 106 T CA 0.715 62.842 62.100 0.045 0.000 1.140 106 T CB -0.394 68.509 68.868 0.057 0.000 0.877 106 T HN 0.512 nan 8.240 nan 0.000 0.457 107 A N 1.625 124.480 122.820 0.059 0.000 2.470 107 A HA 0.873 5.193 4.320 -0.000 0.000 0.271 107 A C -2.947 174.559 177.584 -0.129 0.000 1.269 107 A CA -2.181 49.815 52.037 -0.069 0.000 0.828 107 A CB 0.929 19.844 19.000 -0.142 0.000 1.374 107 A HN 0.294 nan 8.150 nan 0.000 0.454 108 P HA 0.605 nan 4.420 nan 0.000 0.290 108 P C -1.454 175.583 177.300 -0.440 0.000 1.283 108 P CA -0.050 62.939 63.100 -0.186 0.000 0.869 108 P CB 1.129 32.774 31.700 -0.093 0.000 1.100 109 H N -0.852 118.252 119.070 0.055 0.000 3.038 109 H HA 0.386 4.942 4.556 -0.000 0.000 0.362 109 H C -1.294 174.066 175.328 0.052 0.000 1.167 109 H CA -0.629 55.439 56.048 0.034 0.000 1.197 109 H CB 1.952 31.814 29.762 0.167 0.000 1.840 109 H HN 0.069 nan 8.280 nan 0.000 0.540 110 V N 3.554 123.496 119.914 0.046 0.000 2.588 110 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 110 V C -0.825 175.211 176.094 -0.097 0.000 1.042 110 V CA -0.600 61.734 62.300 0.058 0.000 0.877 110 V CB 1.697 33.532 31.823 0.020 0.000 0.996 110 V HN 0.477 nan 8.190 nan 0.000 0.425 111 F N 2.022 122.006 119.950 0.057 0.000 2.532 111 F HA 0.659 5.186 4.527 -0.000 0.000 0.321 111 F C 0.401 176.221 175.800 0.033 0.000 1.089 111 F CA -0.379 57.642 58.000 0.036 0.000 0.926 111 F CB 2.340 41.350 39.000 0.018 0.000 1.168 111 F HN 0.420 nan 8.300 nan 0.000 0.459 112 S N 3.978 119.799 115.700 0.202 0.000 2.478 112 S HA 0.809 5.279 4.470 -0.000 0.000 0.312 112 S C -1.011 173.666 174.600 0.128 0.000 1.094 112 S CA -0.388 57.894 58.200 0.137 0.000 1.081 112 S CB 0.324 63.585 63.200 0.101 0.000 1.007 112 S HN 0.485 nan 8.310 nan 0.000 0.475 113 I N 4.229 124.856 120.570 0.094 0.000 2.466 113 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 113 I C -0.658 175.484 176.117 0.043 0.000 1.026 113 I CA -0.793 60.544 61.300 0.062 0.000 1.078 113 I CB 2.125 40.147 38.000 0.036 0.000 1.249 113 I HN 0.672 nan 8.210 nan 0.000 0.429 114 D N 4.854 125.274 120.400 0.034 0.000 2.466 114 D HA 0.450 5.090 4.640 -0.000 0.000 0.262 114 D C 0.948 177.262 176.300 0.023 0.000 1.177 114 D CA -0.707 53.310 54.000 0.027 0.000 1.035 114 D CB 1.073 41.886 40.800 0.020 0.000 1.105 114 D HN 0.479 nan 8.370 nan 0.000 0.551 115 A N -0.563 122.271 122.820 0.024 0.000 2.209 115 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 115 A C 1.740 179.332 177.584 0.014 0.000 1.158 115 A CA 1.144 53.202 52.037 0.034 0.000 0.742 115 A CB -0.919 18.101 19.000 0.034 0.000 0.790 115 A HN 0.627 nan 8.150 nan 0.000 0.472 116 A N -1.986 120.828 122.820 -0.010 0.000 2.348 116 A HA 0.468 4.788 4.320 -0.000 0.000 0.224 116 A C 1.534 179.103 177.584 -0.025 0.000 1.227 116 A CA 0.913 52.925 52.037 -0.041 0.000 0.885 116 A CB -0.545 18.415 19.000 -0.066 0.000 0.933 116 A HN 1.728 nan 8.150 nan 0.000 0.506 117 G N -1.090 107.708 108.800 -0.003 0.000 2.136 117 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.242 117 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.242 117 G C 0.598 175.498 174.900 0.000 0.000 0.989 117 G CA 0.092 45.191 45.100 -0.002 0.000 0.682 117 G HN 1.383 nan 8.290 nan 0.000 0.522 118 G N -0.131 108.672 108.800 0.006 0.000 2.364 118 G HA2 0.577 4.537 3.960 -0.000 0.000 0.267 118 G HA3 0.577 4.537 3.960 -0.000 0.000 0.267 118 G C 0.107 175.029 174.900 0.037 0.000 1.233 118 G CA 0.909 46.019 45.100 0.016 0.000 0.885 118 G HN 1.267 nan 8.290 nan 0.000 0.490 119 S N 1.181 116.915 115.700 0.056 0.000 2.500 119 S HA 0.715 5.185 4.470 -0.000 0.000 0.301 119 S C -0.762 173.935 174.600 0.161 0.000 1.092 119 S CA -0.587 57.682 58.200 0.114 0.000 1.030 119 S CB 1.684 64.937 63.200 0.088 0.000 1.031 119 S HN 0.567 nan 8.310 nan 0.000 0.483 120 V N 4.172 124.199 119.914 0.188 0.000 2.733 120 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 120 V C -0.388 175.695 176.094 -0.018 0.000 1.084 120 V CA -0.813 61.547 62.300 0.099 0.000 0.905 120 V CB 1.852 33.694 31.823 0.032 0.000 1.010 120 V HN 0.965 nan 8.190 nan 0.000 0.424 121 E N 2.641 122.705 120.200 -0.227 0.000 2.283 121 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 121 E C -1.311 175.113 176.600 -0.294 0.000 1.027 121 E CA -0.234 55.814 56.400 -0.586 0.000 0.843 121 E CB 1.399 30.608 29.700 -0.818 0.000 1.062 121 E HN 0.753 nan 8.360 nan 0.000 0.401 122 D N 1.758 122.000 120.400 -0.263 0.000 2.610 122 D HA 0.222 4.862 4.640 -0.000 0.000 0.271 122 D C 0.680 176.847 176.300 -0.221 0.000 1.174 122 D CA -0.586 53.286 54.000 -0.214 0.000 0.949 122 D CB 1.201 41.891 40.800 -0.185 0.000 1.430 122 D HN 0.488 nan 8.370 nan 0.000 0.467 123 I N -1.447 118.960 120.570 -0.271 0.000 3.059 123 I HA 0.217 4.387 4.170 -0.000 0.000 0.270 123 I C -0.301 175.696 176.117 -0.199 0.000 1.238 123 I CA 0.427 61.601 61.300 -0.211 0.000 1.478 123 I CB -0.191 37.714 38.000 -0.157 0.000 1.097 123 I HN 0.257 nan 8.210 nan 0.000 0.455 124 Y N 0.112 120.276 120.300 -0.227 0.000 2.609 124 Y HA 0.890 5.440 4.550 -0.000 0.000 0.336 124 Y C -0.945 174.864 175.900 -0.151 0.000 1.129 124 Y CA -1.715 56.236 58.100 -0.248 0.000 1.040 124 Y CB 0.660 38.855 38.460 -0.441 0.000 1.310 124 Y HN 0.040 nan 8.280 nan 0.000 0.460 125 A N 1.053 123.923 122.820 0.083 0.000 2.604 125 A HA 0.797 5.117 4.320 -0.000 0.000 0.295 125 A C -1.459 176.062 177.584 -0.105 0.000 1.067 125 A CA -0.219 51.852 52.037 0.057 0.000 0.683 125 A CB 1.603 20.660 19.000 0.095 0.000 1.281 125 A HN 1.239 nan 8.150 nan 0.000 0.407 126 S N -0.440 115.175 115.700 -0.142 0.000 2.569 126 S HA 0.909 5.379 4.470 -0.000 0.000 0.280 126 S C -0.533 174.128 174.600 0.102 0.000 1.111 126 S CA 0.354 58.489 58.200 -0.107 0.000 0.887 126 S CB 1.692 64.702 63.200 -0.318 0.000 1.095 126 S HN 2.014 nan 8.310 nan 0.000 0.476 127 T N -0.099 114.501 114.554 0.077 0.000 2.896 127 T HA 0.896 5.246 4.350 -0.000 0.000 0.297 127 T C 0.238 174.988 174.700 0.082 0.000 1.108 127 T CA -0.075 62.084 62.100 0.098 0.000 1.004 127 T CB 0.806 69.725 68.868 0.084 0.000 1.159 127 T HN 2.010 nan 8.240 nan 0.000 0.499 128 G N 0.846 109.695 108.800 0.082 0.000 2.663 128 G HA2 0.058 4.018 3.960 -0.000 0.000 0.686 128 G HA3 0.058 4.018 3.960 -0.000 0.000 0.686 128 G C 0.682 175.634 174.900 0.087 0.000 1.288 128 G CA 0.371 45.518 45.100 0.077 0.000 0.836 128 G HN 1.907 nan 8.290 nan 0.000 0.584 129 S N -0.989 114.763 115.700 0.088 0.000 2.400 129 S HA 0.028 4.498 4.470 -0.000 0.000 0.232 129 S C 2.328 177.026 174.600 0.164 0.000 1.025 129 S CA 2.104 60.366 58.200 0.104 0.000 0.993 129 S CB -0.238 63.023 63.200 0.101 0.000 0.808 129 S HN 2.166 nan 8.310 nan 0.000 0.478 130 G N 1.243 110.155 108.800 0.188 0.000 2.985 130 G HA2 0.119 4.079 3.960 -0.000 0.000 0.209 130 G HA3 0.119 4.079 3.960 -0.000 0.000 0.209 130 G C 1.416 176.483 174.900 0.278 0.000 1.165 130 G CA 0.479 45.773 45.100 0.323 0.000 0.776 130 G HN 0.693 nan 8.290 nan 0.000 0.541 131 S N 1.701 117.494 115.700 0.154 0.000 2.382 131 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 131 S C 0.219 174.925 174.600 0.178 0.000 1.027 131 S CA 1.126 59.415 58.200 0.149 0.000 0.991 131 S CB -0.876 62.436 63.200 0.187 0.000 0.823 131 S HN 0.283 nan 8.310 nan 0.000 0.469 132 P HA 0.043 nan 4.420 nan 0.000 0.218 132 P C 0.854 178.061 177.300 -0.154 0.000 1.149 132 P CA 0.825 63.855 63.100 -0.116 0.000 0.817 132 P CB -0.275 31.193 31.700 -0.388 0.000 0.785 133 F N -0.892 119.106 119.950 0.080 0.000 2.206 133 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 133 F C 2.385 178.197 175.800 0.020 0.000 1.090 133 F CA 0.815 58.841 58.000 0.044 0.000 1.323 133 F CB -1.719 37.294 39.000 0.023 0.000 1.028 133 F HN -0.279 nan 8.300 nan 0.000 0.492 134 V N -0.978 119.036 119.914 0.166 0.000 2.295 134 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 134 V C 2.088 178.137 176.094 -0.076 0.000 1.049 134 V CA 1.775 64.073 62.300 -0.003 0.000 1.024 134 V CB -0.849 30.918 31.823 -0.094 0.000 0.648 134 V HN 0.261 nan 8.190 nan 0.000 0.447 135 Y N 1.340 121.627 120.300 -0.021 0.000 2.207 135 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 135 Y C 2.475 178.360 175.900 -0.025 0.000 1.156 135 Y CA 1.597 59.681 58.100 -0.027 0.000 1.182 135 Y CB -1.030 37.431 38.460 0.001 0.000 0.979 135 Y HN 0.271 nan 8.280 nan 0.000 0.521 136 G N -0.749 108.129 108.800 0.131 0.000 2.433 136 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 136 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 136 G C 1.835 176.767 174.900 0.053 0.000 1.186 136 G CA 1.382 46.536 45.100 0.089 0.000 0.779 136 G HN 0.269 nan 8.290 nan 0.000 0.543 137 V N 1.130 121.063 119.914 0.033 0.000 2.255 137 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 137 V C 2.950 179.015 176.094 -0.049 0.000 1.051 137 V CA 1.620 63.919 62.300 -0.002 0.000 1.018 137 V CB -0.515 31.301 31.823 -0.011 0.000 0.641 137 V HN 0.340 nan 8.190 nan 0.000 0.445 138 L N -0.621 120.514 121.223 -0.148 0.000 2.046 138 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 138 L C 2.751 179.531 176.870 -0.150 0.000 1.077 138 L CA 1.418 56.070 54.840 -0.313 0.000 0.747 138 L CB -0.789 40.758 42.059 -0.852 0.000 0.896 138 L HN 0.335 nan 8.230 nan 0.000 0.432 139 E N -0.209 119.984 120.200 -0.011 0.000 2.097 139 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 139 E C 2.363 179.027 176.600 0.107 0.000 1.000 139 E CA 1.725 58.204 56.400 0.131 0.000 0.804 139 E CB -0.109 29.676 29.700 0.142 0.000 0.740 139 E HN 0.325 nan 8.360 nan 0.000 0.454 140 S N -0.089 115.649 115.700 0.063 0.000 2.362 140 S HA -0.070 4.400 4.470 -0.000 0.000 0.221 140 S C 1.684 176.314 174.600 0.051 0.000 1.032 140 S CA 0.834 59.067 58.200 0.054 0.000 0.973 140 S CB 0.140 63.363 63.200 0.038 0.000 0.849 140 S HN 0.207 nan 8.310 nan 0.000 0.465 141 Q N -0.999 118.825 119.800 0.040 0.000 2.282 141 Q HA 0.195 4.535 4.340 -0.000 0.000 0.206 141 Q C -0.614 175.413 176.000 0.045 0.000 0.878 141 Q CA -0.209 55.611 55.803 0.027 0.000 0.944 141 Q CB 0.472 29.213 28.738 0.006 0.000 1.100 141 Q HN 0.669 nan 8.270 nan 0.000 0.509 142 Y N 0.698 120.969 120.300 -0.048 0.000 2.304 142 Y HA 0.348 4.898 4.550 -0.000 0.000 0.328 142 Y C -0.582 175.333 175.900 0.025 0.000 1.123 142 Y CA -0.283 57.795 58.100 -0.037 0.000 1.218 142 Y CB 1.349 39.755 38.460 -0.090 0.000 1.207 142 Y HN -0.247 nan 8.280 nan 0.000 0.495 143 S N 4.035 119.303 115.700 -0.721 0.000 2.526 143 S HA 0.268 4.738 4.470 -0.000 0.000 0.293 143 S C 0.393 174.469 174.600 -0.874 0.000 1.092 143 S CA -0.691 57.155 58.200 -0.590 0.000 0.980 143 S CB 1.302 64.339 63.200 -0.271 0.000 1.048 143 S HN 0.936 nan 8.310 nan 0.000 0.483 144 E N 1.927 121.843 120.200 -0.473 0.000 2.153 144 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 144 E C 1.088 177.587 176.600 -0.167 0.000 0.988 144 E CA 0.894 57.161 56.400 -0.221 0.000 0.811 144 E CB 0.101 29.788 29.700 -0.023 0.000 0.746 144 E HN 0.421 nan 8.360 nan 0.000 0.466 145 K N 0.150 120.453 120.400 -0.161 0.000 2.439 145 K HA 0.026 4.346 4.320 -0.000 0.000 0.197 145 K C 0.852 177.384 176.600 -0.113 0.000 1.041 145 K CA 0.331 56.554 56.287 -0.107 0.000 0.970 145 K CB -0.253 32.197 32.500 -0.084 0.000 0.773 145 K HN 0.229 nan 8.250 nan 0.000 0.479 146 M N 2.085 121.584 119.600 -0.169 0.000 2.248 146 M HA -0.073 4.407 4.480 -0.000 0.000 0.343 146 M C 0.970 177.222 176.300 -0.079 0.000 1.243 146 M CA 0.456 55.676 55.300 -0.132 0.000 1.025 146 M CB 0.223 32.720 32.600 -0.172 0.000 1.759 146 M HN 0.139 nan 8.290 nan 0.000 0.452 147 T N 0.041 114.560 114.554 -0.057 0.000 2.766 147 T HA 0.181 4.531 4.350 -0.000 0.000 0.295 147 T C 1.099 175.780 174.700 -0.031 0.000 1.024 147 T CA -1.035 61.042 62.100 -0.039 0.000 1.018 147 T CB 0.779 69.627 68.868 -0.032 0.000 1.002 147 T HN 0.439 nan 8.240 nan 0.000 0.532 148 V N 1.500 121.401 119.914 -0.022 0.000 2.343 148 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 148 V C 2.435 178.517 176.094 -0.020 0.000 1.051 148 V CA 2.335 64.624 62.300 -0.017 0.000 1.036 148 V CB -0.999 30.815 31.823 -0.016 0.000 0.654 148 V HN 0.908 nan 8.190 nan 0.000 0.451 149 D N -0.468 119.919 120.400 -0.021 0.000 2.178 149 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 149 D C 2.192 178.478 176.300 -0.023 0.000 0.974 149 D CA 1.011 54.998 54.000 -0.022 0.000 0.841 149 D CB -0.102 40.686 40.800 -0.020 0.000 0.953 149 D HN 0.528 nan 8.370 nan 0.000 0.478 150 E N 0.042 120.226 120.200 -0.027 0.000 2.072 150 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 150 E C 2.239 178.824 176.600 -0.026 0.000 0.985 150 E CA 1.007 57.388 56.400 -0.031 0.000 0.801 150 E CB -0.158 29.515 29.700 -0.044 0.000 0.750 150 E HN 0.332 nan 8.360 nan 0.000 0.452 151 G N 0.734 109.522 108.800 -0.020 0.000 2.414 151 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 151 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 151 G C 1.737 176.634 174.900 -0.006 0.000 1.188 151 G CA 0.623 45.722 45.100 -0.000 0.000 0.783 151 G HN 0.117 nan 8.290 nan 0.000 0.537 152 V N 1.535 121.440 119.914 -0.015 0.000 2.317 152 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 152 V C 2.613 178.694 176.094 -0.022 0.000 1.065 152 V CA 2.356 64.642 62.300 -0.022 0.000 1.049 152 V CB -0.427 31.380 31.823 -0.027 0.000 0.651 152 V HN 0.283 nan 8.190 nan 0.000 0.450 153 D N -0.452 119.935 120.400 -0.021 0.000 2.097 153 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 153 D C 1.975 178.263 176.300 -0.021 0.000 0.989 153 D CA 1.191 55.179 54.000 -0.021 0.000 0.827 153 D CB -0.380 40.407 40.800 -0.021 0.000 0.966 153 D HN 0.354 nan 8.370 nan 0.000 0.456 154 L N 0.990 122.202 121.223 -0.019 0.000 2.043 154 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 154 L C 2.371 179.223 176.870 -0.030 0.000 1.075 154 L CA 1.568 56.397 54.840 -0.019 0.000 0.752 154 L CB -0.638 41.420 42.059 -0.001 0.000 0.891 154 L HN 0.076 nan 8.230 nan 0.000 0.432 155 V N -3.095 116.800 119.914 -0.031 0.000 2.453 155 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 155 V C 2.429 178.501 176.094 -0.037 0.000 1.048 155 V CA 1.646 63.920 62.300 -0.043 0.000 1.049 155 V CB -0.938 30.861 31.823 -0.040 0.000 0.672 155 V HN 0.406 nan 8.190 nan 0.000 0.457 156 I N 0.027 120.578 120.570 -0.031 0.000 2.264 156 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 156 I C 3.026 179.127 176.117 -0.027 0.000 1.111 156 I CA 1.992 63.275 61.300 -0.028 0.000 1.382 156 I CB -0.375 37.609 38.000 -0.026 0.000 1.060 156 I HN 0.230 nan 8.210 nan 0.000 0.418 157 R N 0.608 121.092 120.500 -0.026 0.000 2.061 157 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 157 R C 2.479 178.765 176.300 -0.024 0.000 1.140 157 R CA 1.552 57.638 56.100 -0.024 0.000 0.940 157 R CB -0.429 29.859 30.300 -0.021 0.000 0.839 157 R HN 0.351 nan 8.270 nan 0.000 0.429 158 A N 1.433 124.235 122.820 -0.030 0.000 1.896 158 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 158 A C 2.152 179.727 177.584 -0.015 0.000 1.206 158 A CA 1.908 53.928 52.037 -0.029 0.000 0.647 158 A CB -0.829 18.131 19.000 -0.066 0.000 0.828 158 A HN 0.361 nan 8.150 nan 0.000 0.455 159 I N -0.548 120.008 120.570 -0.023 0.000 2.361 159 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 159 I C 2.474 178.578 176.117 -0.023 0.000 1.133 159 I CA 1.416 62.707 61.300 -0.016 0.000 1.413 159 I CB -0.351 37.637 38.000 -0.020 0.000 1.073 159 I HN 0.242 nan 8.210 nan 0.000 0.424 160 S N 0.554 116.237 115.700 -0.028 0.000 2.428 160 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 160 S C 2.158 176.727 174.600 -0.051 0.000 1.014 160 S CA 1.083 59.262 58.200 -0.036 0.000 0.957 160 S CB -0.063 63.118 63.200 -0.031 0.000 0.784 160 S HN 0.525 nan 8.310 nan 0.000 0.499 161 A N 1.694 124.488 122.820 -0.044 0.000 1.854 161 A HA 0.238 4.558 4.320 -0.000 0.000 0.214 161 A C 2.376 179.876 177.584 -0.140 0.000 1.192 161 A CA 1.440 53.439 52.037 -0.064 0.000 0.611 161 A CB -1.253 17.742 19.000 -0.008 0.000 0.832 161 A HN 0.485 nan 8.150 nan 0.000 0.442 162 A N 0.039 122.816 122.820 -0.070 0.000 1.917 162 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 162 A C 2.085 179.559 177.584 -0.183 0.000 1.182 162 A CA 2.152 54.133 52.037 -0.093 0.000 0.633 162 A CB -0.556 18.494 19.000 0.083 0.000 0.819 162 A HN 0.559 nan 8.150 nan 0.000 0.448 163 K N -0.815 119.520 120.400 -0.108 0.000 2.152 163 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 163 K C 2.171 178.691 176.600 -0.132 0.000 1.048 163 K CA 1.444 57.676 56.287 -0.093 0.000 0.933 163 K CB -0.098 32.368 32.500 -0.058 0.000 0.721 163 K HN 0.514 nan 8.250 nan 0.000 0.447 164 Q N -0.199 119.499 119.800 -0.171 0.000 2.331 164 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 164 Q C 1.030 176.893 176.000 -0.229 0.000 0.944 164 Q CA 0.767 56.472 55.803 -0.162 0.000 0.892 164 Q CB 0.571 29.230 28.738 -0.132 0.000 0.983 164 Q HN 0.183 nan 8.270 nan 0.000 0.482 165 R N 0.389 120.639 120.500 -0.417 0.000 2.596 165 R HA 0.195 4.535 4.340 -0.000 0.000 0.369 165 R C -0.670 175.337 176.300 -0.488 0.000 1.042 165 R CA 0.011 55.786 56.100 -0.542 0.000 1.120 165 R CB 0.740 30.463 30.300 -0.962 0.000 1.353 165 R HN -0.001 nan 8.270 nan 0.000 0.564 166 D N 0.052 120.287 120.400 -0.275 0.000 2.602 166 D HA 0.068 4.708 4.640 -0.000 0.000 0.245 166 D C 0.737 177.022 176.300 -0.026 0.000 1.325 166 D CA -0.217 53.747 54.000 -0.059 0.000 0.952 166 D CB 1.454 42.280 40.800 0.043 0.000 1.317 166 D HN -0.042 nan 8.370 nan 0.000 0.577 167 S N 1.962 117.664 115.700 0.004 0.000 2.522 167 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 167 S C 1.780 176.392 174.600 0.019 0.000 0.986 167 S CA 0.477 58.681 58.200 0.006 0.000 0.929 167 S CB 0.145 63.354 63.200 0.015 0.000 0.769 167 S HN 0.409 nan 8.310 nan 0.000 0.529 168 A N 0.867 123.708 122.820 0.034 0.000 2.167 168 A HA 0.390 4.710 4.320 -0.000 0.000 0.214 168 A C 1.075 178.677 177.584 0.030 0.000 1.151 168 A CA 0.128 52.187 52.037 0.038 0.000 0.735 168 A CB -0.142 18.891 19.000 0.054 0.000 0.802 168 A HN 0.436 nan 8.150 nan 0.000 0.467 169 S N -1.471 114.242 115.700 0.021 0.000 2.532 169 S HA 0.743 5.213 4.470 -0.000 0.000 0.301 169 S C 0.076 174.674 174.600 -0.003 0.000 1.083 169 S CA 0.004 58.212 58.200 0.014 0.000 1.025 169 S CB 1.842 65.053 63.200 0.018 0.000 1.056 169 S HN 1.085 nan 8.310 nan 0.000 0.494 170 G N -0.184 108.614 108.800 -0.003 0.000 2.315 170 G HA2 0.604 4.564 3.960 -0.000 0.000 0.294 170 G HA3 0.604 4.564 3.960 -0.000 0.000 0.294 170 G C -0.352 174.544 174.900 -0.007 0.000 1.300 170 G CA 0.387 45.481 45.100 -0.010 0.000 0.843 170 G HN 1.510 nan 8.290 nan 0.000 0.527 171 G N -1.314 107.481 108.800 -0.009 0.000 2.685 171 G HA2 0.361 4.321 3.960 -0.000 0.000 0.387 171 G HA3 0.361 4.321 3.960 -0.000 0.000 0.387 171 G C 0.019 174.911 174.900 -0.013 0.000 1.324 171 G CA 0.471 45.566 45.100 -0.008 0.000 0.878 171 G HN 2.098 nan 8.290 nan 0.000 0.527 172 M N 0.104 119.695 119.600 -0.014 0.000 2.248 172 M HA 0.586 5.066 4.480 -0.000 0.000 0.337 172 M C 0.624 176.911 176.300 -0.023 0.000 1.121 172 M CA -0.253 55.035 55.300 -0.018 0.000 1.155 172 M CB 0.121 32.710 32.600 -0.019 0.000 1.514 172 M HN 0.444 nan 8.290 nan 0.000 0.452 173 I N 4.097 124.652 120.570 -0.024 0.000 2.371 173 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 173 I C -0.404 175.694 176.117 -0.032 0.000 1.028 173 I CA -0.422 60.861 61.300 -0.027 0.000 1.345 173 I CB 0.555 38.539 38.000 -0.026 0.000 1.407 173 I HN 0.551 nan 8.210 nan 0.000 0.501 174 D N 5.975 126.352 120.400 -0.038 0.000 2.210 174 D HA 0.506 5.146 4.640 -0.000 0.000 0.249 174 D C -0.536 175.737 176.300 -0.045 0.000 1.078 174 D CA -0.029 53.944 54.000 -0.045 0.000 0.875 174 D CB 2.042 42.807 40.800 -0.058 0.000 1.175 174 D HN 0.050 nan 8.370 nan 0.000 0.440 175 V N 0.597 120.480 119.914 -0.052 0.000 2.876 175 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 175 V C -0.468 175.561 176.094 -0.108 0.000 1.085 175 V CA -0.954 61.306 62.300 -0.066 0.000 0.945 175 V CB 1.938 33.726 31.823 -0.058 0.000 1.017 175 V HN 0.681 nan 8.190 nan 0.000 0.428 176 A N 2.959 125.685 122.820 -0.156 0.000 2.422 176 A HA 0.907 5.227 4.320 -0.000 0.000 0.302 176 A C -1.272 176.152 177.584 -0.268 0.000 1.041 176 A CA -0.573 51.271 52.037 -0.322 0.000 0.708 176 A CB 1.974 20.631 19.000 -0.572 0.000 1.257 176 A HN 0.749 nan 8.150 nan 0.000 0.414 177 V N 2.954 122.707 119.914 -0.269 0.000 2.495 177 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 177 V C -0.452 175.551 176.094 -0.151 0.000 1.031 177 V CA -0.211 61.998 62.300 -0.153 0.000 0.871 177 V CB 1.424 33.193 31.823 -0.090 0.000 0.988 177 V HN 0.720 nan 8.190 nan 0.000 0.432 178 I N 4.871 125.406 120.570 -0.059 0.000 2.390 178 I HA 0.466 4.636 4.170 -0.000 0.000 0.283 178 I C 0.188 176.350 176.117 0.076 0.000 1.016 178 I CA -0.093 61.232 61.300 0.042 0.000 1.151 178 I CB 1.698 39.770 38.000 0.120 0.000 1.293 178 I HN 0.745 nan 8.210 nan 0.000 0.458 179 T N 1.113 115.724 114.554 0.094 0.000 2.924 179 T HA 0.422 4.772 4.350 -0.000 0.000 0.291 179 T C 0.696 175.435 174.700 0.065 0.000 1.045 179 T CA -0.890 61.245 62.100 0.059 0.000 1.015 179 T CB 2.599 71.489 68.868 0.036 0.000 1.103 179 T HN 0.479 nan 8.240 nan 0.000 0.496 180 R N 1.000 121.476 120.500 -0.041 0.000 2.096 180 R HA -0.000 4.340 4.340 -0.000 0.000 0.235 180 R C 2.193 178.479 176.300 -0.025 0.000 1.127 180 R CA 1.719 57.722 56.100 -0.162 0.000 0.968 180 R CB -0.384 29.822 30.300 -0.156 0.000 0.861 180 R HN 0.775 nan 8.270 nan 0.000 0.440 181 K N -0.148 120.265 120.400 0.023 0.000 1.973 181 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 181 K C 0.675 177.334 176.600 0.099 0.000 1.045 181 K CA 2.000 58.318 56.287 0.051 0.000 0.937 181 K CB -0.004 32.514 32.500 0.029 0.000 0.721 181 K HN 0.252 nan 8.250 nan 0.000 0.438 182 D N -0.221 120.239 120.400 0.100 0.000 2.349 182 D HA 0.111 4.751 4.640 -0.000 0.000 0.214 182 D C 0.896 177.286 176.300 0.151 0.000 1.063 182 D CA 0.680 54.742 54.000 0.103 0.000 0.847 182 D CB 0.771 41.607 40.800 0.061 0.000 0.933 182 D HN 0.512 nan 8.370 nan 0.000 0.513 183 G N 1.692 110.648 108.800 0.260 0.000 2.598 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 183 G C -0.525 174.516 174.900 0.234 0.000 1.302 183 G CA -0.478 44.821 45.100 0.331 0.000 0.903 183 G HN 0.327 nan 8.290 nan 0.000 0.575 184 Y N 0.995 121.335 120.300 0.068 0.000 2.587 184 Y HA 0.458 5.008 4.550 -0.000 0.000 0.344 184 Y C 0.654 176.568 175.900 0.025 0.000 1.061 184 Y CA -0.001 58.126 58.100 0.044 0.000 1.370 184 Y CB 0.336 38.802 38.460 0.011 0.000 1.163 184 Y HN 0.545 nan 8.280 nan 0.000 0.527 185 V N 6.645 126.478 119.914 -0.135 0.000 2.417 185 V HA 0.280 4.400 4.120 -0.000 0.000 0.291 185 V C -0.353 175.601 176.094 -0.232 0.000 1.024 185 V CA -1.138 61.114 62.300 -0.079 0.000 0.861 185 V CB 1.534 33.331 31.823 -0.044 0.000 0.985 185 V HN 0.649 nan 8.190 nan 0.000 0.436 186 Q N 3.828 123.578 119.800 -0.084 0.000 2.322 186 Q HA 0.468 4.808 4.340 -0.000 0.000 0.256 186 Q C -0.746 175.222 176.000 -0.052 0.000 0.960 186 Q CA -0.509 55.245 55.803 -0.081 0.000 0.934 186 Q CB 1.066 29.838 28.738 0.058 0.000 1.200 186 Q HN 0.701 nan 8.270 nan 0.000 0.435 187 L N 7.022 128.201 121.223 -0.072 0.000 2.499 187 L HA 0.147 4.487 4.340 -0.000 0.000 0.273 187 L C -1.777 175.074 176.870 -0.031 0.000 1.195 187 L CA -1.380 53.432 54.840 -0.047 0.000 0.882 187 L CB -0.071 41.958 42.059 -0.051 0.000 1.133 187 L HN 0.483 nan 8.230 nan 0.000 0.483 188 P HA 0.086 nan 4.420 nan 0.000 0.275 188 P C 0.490 177.779 177.300 -0.018 0.000 1.228 188 P CA -0.377 62.714 63.100 -0.015 0.000 0.786 188 P CB 0.963 32.657 31.700 -0.011 0.000 0.927 189 T N 2.149 116.693 114.554 -0.017 0.000 2.570 189 T HA -0.264 4.086 4.350 -0.000 0.000 0.266 189 T C 1.293 175.983 174.700 -0.016 0.000 1.071 189 T CA 2.637 64.726 62.100 -0.017 0.000 1.172 189 T CB -1.208 67.651 68.868 -0.016 0.000 0.864 189 T HN 0.689 nan 8.240 nan 0.000 0.421 190 D N 0.838 121.230 120.400 -0.013 0.000 2.239 190 D HA -0.213 4.427 4.640 -0.000 0.000 0.202 190 D C 1.988 178.280 176.300 -0.013 0.000 0.993 190 D CA 1.491 55.484 54.000 -0.011 0.000 0.874 190 D CB -0.517 40.277 40.800 -0.009 0.000 0.922 190 D HN 0.562 nan 8.370 nan 0.000 0.464 191 Q N -0.251 119.541 119.800 -0.014 0.000 2.187 191 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 191 Q C 2.067 178.057 176.000 -0.018 0.000 0.957 191 Q CA 0.754 56.548 55.803 -0.016 0.000 0.857 191 Q CB -0.014 28.714 28.738 -0.017 0.000 0.929 191 Q HN 0.459 nan 8.270 nan 0.000 0.453 192 I N 0.484 121.041 120.570 -0.020 0.000 2.233 192 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 192 I C 2.090 178.195 176.117 -0.019 0.000 1.093 192 I CA 1.096 62.383 61.300 -0.022 0.000 1.380 192 I CB -0.176 37.809 38.000 -0.025 0.000 1.067 192 I HN 0.226 nan 8.210 nan 0.000 0.413 193 E N 0.381 120.571 120.200 -0.017 0.000 2.097 193 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 193 E C 2.255 178.847 176.600 -0.014 0.000 1.000 193 E CA 1.748 58.139 56.400 -0.015 0.000 0.804 193 E CB -0.136 29.556 29.700 -0.013 0.000 0.740 193 E HN 0.377 nan 8.360 nan 0.000 0.454 194 S N 0.455 116.147 115.700 -0.014 0.000 2.370 194 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 194 S C 1.868 176.460 174.600 -0.014 0.000 1.033 194 S CA 1.169 59.362 58.200 -0.013 0.000 1.011 194 S CB -0.058 63.135 63.200 -0.012 0.000 0.852 194 S HN 0.178 nan 8.310 nan 0.000 0.457 195 R N -0.115 120.376 120.500 -0.016 0.000 2.200 195 R HA 0.235 4.575 4.340 -0.000 0.000 0.208 195 R C 2.248 178.539 176.300 -0.017 0.000 1.033 195 R CA 0.971 57.061 56.100 -0.016 0.000 1.000 195 R CB -0.309 29.980 30.300 -0.018 0.000 0.906 195 R HN 0.492 nan 8.270 nan 0.000 0.462 196 I N 0.307 120.867 120.570 -0.017 0.000 2.252 196 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 196 I C 2.693 178.800 176.117 -0.015 0.000 1.102 196 I CA 1.174 62.464 61.300 -0.017 0.000 1.385 196 I CB -0.196 37.793 38.000 -0.017 0.000 1.064 196 I HN 0.118 nan 8.210 nan 0.000 0.414 197 R N 1.022 121.514 120.500 -0.014 0.000 2.073 197 R HA -0.195 4.144 4.340 -0.000 0.000 0.234 197 R C 2.302 178.595 176.300 -0.012 0.000 1.134 197 R CA 1.602 57.694 56.100 -0.012 0.000 0.952 197 R CB -0.070 30.224 30.300 -0.011 0.000 0.850 197 R HN 0.160 nan 8.270 nan 0.000 0.433 198 K N 0.059 120.451 120.400 -0.012 0.000 2.211 198 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 198 K C 1.733 178.326 176.600 -0.012 0.000 1.050 198 K CA 0.818 57.098 56.287 -0.012 0.000 0.945 198 K CB 0.142 32.635 32.500 -0.012 0.000 0.732 198 K HN 0.170 nan 8.250 nan 0.000 0.451 199 L N -0.548 120.667 121.223 -0.013 0.000 2.509 199 L HA 0.144 4.484 4.340 -0.000 0.000 0.222 199 L C 0.492 177.354 176.870 -0.013 0.000 1.123 199 L CA 0.186 55.017 54.840 -0.014 0.000 0.856 199 L CB 0.292 42.342 42.059 -0.015 0.000 0.985 199 L HN 0.281 nan 8.230 nan 0.000 0.456 200 G N 1.063 109.856 108.800 -0.013 0.000 2.636 200 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.261 200 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.261 200 G C -0.704 174.187 174.900 -0.014 0.000 1.018 200 G CA -0.124 44.969 45.100 -0.012 0.000 1.308 200 G HN 0.143 nan 8.290 nan 0.000 0.514 201 L N 0.101 121.315 121.223 -0.015 0.000 2.459 201 L HA 0.766 5.106 4.340 -0.000 0.000 0.238 201 L C 0.928 177.787 176.870 -0.017 0.000 1.152 201 L CA -1.271 53.559 54.840 -0.017 0.000 1.091 201 L CB 1.250 43.298 42.059 -0.019 0.000 1.596 201 L HN 0.356 nan 8.230 nan 0.000 0.422 202 I N -1.201 119.357 120.570 -0.020 0.000 4.587 202 I HA 0.252 4.422 4.170 -0.000 0.000 0.181 202 I C -0.086 176.019 176.117 -0.019 0.000 0.749 202 I CA -1.021 60.267 61.300 -0.019 0.000 1.896 202 I CB 0.593 38.581 38.000 -0.021 0.000 1.139 202 I HN 0.292 nan 8.210 nan 0.000 0.374 203 L N 0.000 121.211 121.223 -0.020 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 203 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502