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 3c92_1_H 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 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.892 68.868 0.041 0.000 0.612 2 T N 2.296 116.879 114.554 0.049 0.000 2.912 2 T HA 0.833 5.182 4.350 -0.002 0.000 0.299 2 T C -0.603 174.120 174.700 0.039 0.000 1.052 2 T CA 0.280 62.411 62.100 0.052 0.000 0.996 2 T CB 1.783 70.694 68.868 0.072 0.000 1.070 2 T HN 1.280 nan 8.240 nan 0.000 0.465 3 T N 0.209 114.786 114.554 0.039 0.000 2.883 3 T HA 0.792 5.140 4.350 -0.002 0.000 0.301 3 T C -1.154 173.559 174.700 0.022 0.000 1.158 3 T CA -0.685 61.432 62.100 0.028 0.000 1.007 3 T CB 1.547 70.436 68.868 0.036 0.000 1.186 3 T HN 1.241 nan 8.240 nan 0.000 0.499 4 V N 0.281 120.200 119.914 0.008 0.000 2.891 4 V HA 0.867 4.985 4.120 -0.002 0.000 0.304 4 V C -0.543 175.548 176.094 -0.005 0.000 1.171 4 V CA 0.171 62.462 62.300 -0.014 0.000 0.943 4 V CB 1.748 33.545 31.823 -0.044 0.000 1.037 4 V HN 1.568 nan 8.190 nan 0.000 0.427 5 G N 5.498 114.295 108.800 -0.005 0.000 2.530 5 G HA2 0.754 4.713 3.960 -0.002 0.000 0.316 5 G HA3 0.754 4.713 3.960 -0.002 0.000 0.316 5 G C -1.482 173.414 174.900 -0.006 0.000 1.298 5 G CA -0.541 44.565 45.100 0.010 0.000 0.948 5 G HN 1.144 nan 8.290 nan 0.000 0.486 6 I N 1.182 121.746 120.570 -0.009 0.000 2.619 6 I HA 0.578 4.747 4.170 -0.002 0.000 0.292 6 I C -0.674 175.448 176.117 0.008 0.000 1.100 6 I CA -0.499 60.782 61.300 -0.031 0.000 1.043 6 I CB 2.436 40.389 38.000 -0.078 0.000 1.239 6 I HN 0.413 nan 8.210 nan 0.000 0.420 7 T N 7.761 122.325 114.554 0.017 0.000 2.867 7 T HA 0.751 5.099 4.350 -0.002 0.000 0.282 7 T C -1.095 173.688 174.700 0.139 0.000 1.000 7 T CA -0.345 61.786 62.100 0.052 0.000 1.042 7 T CB 1.083 69.967 68.868 0.026 0.000 0.973 7 T HN 0.456 nan 8.240 nan 0.000 0.465 8 L N 1.671 122.947 121.223 0.088 0.000 2.666 8 L HA 0.672 5.011 4.340 -0.002 0.000 0.259 8 L C 0.252 177.135 176.870 0.021 0.000 0.919 8 L CA -1.274 53.615 54.840 0.082 0.000 0.927 8 L CB 0.985 43.093 42.059 0.082 0.000 1.423 8 L HN 0.460 nan 8.230 nan 0.000 0.426 9 K N 1.215 121.620 120.400 0.008 0.000 6.280 9 K HA -0.303 4.016 4.320 -0.002 0.000 0.381 9 K C 0.403 176.988 176.600 -0.025 0.000 0.627 9 K CA 2.685 58.964 56.287 -0.013 0.000 1.297 9 K CB -1.011 31.477 32.500 -0.019 0.000 0.809 9 K HN 1.027 nan 8.250 nan 0.000 0.885 10 D N 0.278 120.662 120.400 -0.026 0.000 2.891 10 D HA 0.552 5.191 4.640 -0.002 0.000 0.332 10 D C -0.996 175.285 176.300 -0.032 0.000 1.369 10 D CA 0.733 54.711 54.000 -0.036 0.000 0.827 10 D CB 0.605 41.384 40.800 -0.034 0.000 1.141 10 D HN 0.509 nan 8.370 nan 0.000 0.464 11 A N -0.560 122.247 122.820 -0.023 0.000 2.566 11 A HA 0.667 4.985 4.320 -0.002 0.000 0.290 11 A C -1.778 175.807 177.584 0.001 0.000 1.071 11 A CA -0.704 51.326 52.037 -0.011 0.000 0.658 11 A CB 1.812 20.807 19.000 -0.009 0.000 1.285 11 A HN 0.038 nan 8.150 nan 0.000 0.427 12 V N 1.283 121.206 119.914 0.014 0.000 2.686 12 V HA 0.735 4.853 4.120 -0.002 0.000 0.306 12 V C -1.428 174.680 176.094 0.022 0.000 1.065 12 V CA -0.530 61.787 62.300 0.028 0.000 0.894 12 V CB 1.287 33.142 31.823 0.053 0.000 1.004 12 V HN 0.787 nan 8.190 nan 0.000 0.424 13 I N 6.854 127.432 120.570 0.014 0.000 2.562 13 I HA 0.631 4.799 4.170 -0.002 0.000 0.301 13 I C -0.223 175.898 176.117 0.005 0.000 1.003 13 I CA -0.666 60.630 61.300 -0.006 0.000 1.127 13 I CB 2.142 40.133 38.000 -0.015 0.000 1.304 13 I HN 0.463 nan 8.210 nan 0.000 0.446 14 M N 4.327 123.926 119.600 -0.002 0.000 2.271 14 M HA 0.713 5.192 4.480 -0.002 0.000 0.285 14 M C -1.151 175.147 176.300 -0.003 0.000 1.059 14 M CA -0.345 54.966 55.300 0.018 0.000 0.940 14 M CB 2.517 35.159 32.600 0.070 0.000 1.636 14 M HN 0.761 nan 8.290 nan 0.000 0.460 15 A N 1.575 124.393 122.820 -0.005 0.000 2.566 15 A HA 1.029 5.348 4.320 -0.002 0.000 0.292 15 A C -0.723 176.855 177.584 -0.010 0.000 1.112 15 A CA -0.588 51.440 52.037 -0.016 0.000 0.707 15 A CB 2.039 21.025 19.000 -0.023 0.000 1.302 15 A HN 0.798 nan 8.150 nan 0.000 0.409 16 T N -1.663 112.881 114.554 -0.018 0.000 2.821 16 T HA 0.681 5.030 4.350 -0.002 0.000 0.306 16 T C -0.354 174.338 174.700 -0.014 0.000 1.313 16 T CA -0.294 61.799 62.100 -0.012 0.000 1.012 16 T CB 1.399 70.254 68.868 -0.023 0.000 1.298 16 T HN 0.929 nan 8.240 nan 0.000 0.502 17 E N 1.145 121.345 120.200 -0.001 0.000 3.751 17 E HA 0.631 4.980 4.350 -0.002 0.000 0.281 17 E C 0.284 176.881 176.600 -0.006 0.000 1.086 17 E CA -0.904 55.497 56.400 0.001 0.000 1.579 17 E CB 0.319 30.029 29.700 0.017 0.000 1.666 17 E HN 0.916 nan 8.360 nan 0.000 0.655 18 R N -0.788 119.714 120.500 0.003 0.000 2.433 18 R HA 0.279 4.618 4.340 -0.002 0.000 0.274 18 R C -0.847 175.464 176.300 0.018 0.000 1.189 18 R CA -0.488 55.612 56.100 0.002 0.000 1.307 18 R CB -0.087 30.203 30.300 -0.017 0.000 1.385 18 R HN 0.434 nan 8.270 nan 0.000 0.752 19 R N 1.420 121.936 120.500 0.027 0.000 2.346 19 R HA 0.478 4.817 4.340 -0.002 0.000 0.311 19 R C -0.839 175.485 176.300 0.039 0.000 0.983 19 R CA -0.575 55.546 56.100 0.035 0.000 0.880 19 R CB 2.108 32.428 30.300 0.034 0.000 1.100 19 R HN 0.168 nan 8.270 nan 0.000 0.453 20 V N 2.862 122.807 119.914 0.052 0.000 2.409 20 V HA 0.559 4.677 4.120 -0.002 0.000 0.291 20 V C -1.054 175.044 176.094 0.006 0.000 1.020 20 V CA -0.088 62.244 62.300 0.053 0.000 0.848 20 V CB 1.526 33.404 31.823 0.092 0.000 0.990 20 V HN 0.930 nan 8.190 nan 0.000 0.430 21 T N 6.341 120.888 114.554 -0.011 0.000 2.916 21 T HA 0.557 4.906 4.350 -0.002 0.000 0.292 21 T C -0.607 174.062 174.700 -0.052 0.000 1.055 21 T CA -0.752 61.313 62.100 -0.057 0.000 1.009 21 T CB 1.730 70.595 68.868 -0.005 0.000 1.118 21 T HN 0.980 nan 8.240 nan 0.000 0.497 22 M N 4.088 123.638 119.600 -0.083 0.000 2.158 22 M HA 0.327 4.805 4.480 -0.002 0.000 0.326 22 M C 0.070 176.399 176.300 0.049 0.000 1.014 22 M CA 0.087 55.369 55.300 -0.030 0.000 0.961 22 M CB -0.860 31.692 32.600 -0.080 0.000 1.327 22 M HN 1.072 nan 8.290 nan 0.000 0.393 23 E N 0.832 121.060 120.200 0.047 0.000 3.073 23 E HA -0.319 4.029 4.350 -0.002 0.000 0.365 23 E C 0.160 176.805 176.600 0.075 0.000 1.400 23 E CA 1.983 58.419 56.400 0.061 0.000 1.267 23 E CB -1.149 28.593 29.700 0.070 0.000 1.638 23 E HN 0.912 nan 8.360 nan 0.000 0.500 24 N N 1.269 120.031 118.700 0.103 0.000 2.368 24 N HA -0.030 4.708 4.740 -0.002 0.000 0.178 24 N C 0.510 176.126 175.510 0.177 0.000 1.076 24 N CA 0.152 53.265 53.050 0.105 0.000 0.889 24 N CB 0.136 38.669 38.487 0.076 0.000 1.040 24 N HN 0.193 nan 8.380 nan 0.000 0.463 25 F N 4.110 124.056 119.950 -0.005 0.000 2.512 25 F HA 0.259 4.784 4.527 -0.003 0.000 0.350 25 F C 0.445 176.229 175.800 -0.028 0.000 1.212 25 F CA -2.067 55.922 58.000 -0.018 0.000 1.099 25 F CB -0.211 38.775 39.000 -0.023 0.000 1.238 25 F HN -0.086 nan 8.300 nan 0.000 0.600 26 I N 8.895 129.635 120.570 0.283 0.000 2.471 26 I HA -0.058 4.110 4.170 -0.002 0.000 0.294 26 I C 0.795 176.818 176.117 -0.156 0.000 1.123 26 I CA 0.352 61.671 61.300 0.031 0.000 1.336 26 I CB 0.519 38.561 38.000 0.069 0.000 1.430 26 I HN 0.863 nan 8.210 nan 0.000 0.533 27 M N 7.066 126.343 119.600 -0.539 0.000 2.394 27 M HA 0.051 4.530 4.480 -0.002 0.000 0.266 27 M C -0.353 175.491 176.300 -0.760 0.000 1.098 27 M CA 0.951 55.732 55.300 -0.865 0.000 1.149 27 M CB 0.223 32.107 32.600 -1.193 0.000 1.369 27 M HN 0.496 nan 8.290 nan 0.000 0.450 28 H N 0.647 119.642 119.070 -0.125 0.000 2.823 28 H HA 0.276 4.831 4.556 -0.002 0.000 0.332 28 H C -0.231 175.079 175.328 -0.029 0.000 0.980 28 H CA -0.362 55.650 56.048 -0.060 0.000 1.286 28 H CB 1.377 31.106 29.762 -0.056 0.000 1.541 28 H HN 0.146 nan 8.280 nan 0.000 0.521 29 K N 1.637 122.090 120.400 0.090 0.000 2.228 29 K HA 0.005 4.323 4.320 -0.002 0.000 0.202 29 K C -0.124 176.507 176.600 0.051 0.000 1.051 29 K CA 0.792 57.112 56.287 0.056 0.000 0.960 29 K CB 0.265 32.791 32.500 0.044 0.000 0.743 29 K HN 0.393 nan 8.250 nan 0.000 0.458 30 N N 0.791 119.526 118.700 0.058 0.000 2.841 30 N HA 0.175 4.914 4.740 -0.002 0.000 0.257 30 N C -0.693 174.826 175.510 0.014 0.000 1.396 30 N CA -0.414 52.653 53.050 0.028 0.000 0.823 30 N CB 1.810 40.309 38.487 0.020 0.000 1.162 30 N HN 0.092 nan 8.380 nan 0.000 0.503 31 G N 0.374 109.182 108.800 0.013 0.000 2.531 31 G HA2 0.424 4.382 3.960 -0.002 0.000 0.313 31 G HA3 0.424 4.382 3.960 -0.002 0.000 0.313 31 G C -0.782 174.102 174.900 -0.027 0.000 1.238 31 G CA -0.414 44.685 45.100 -0.003 0.000 0.994 31 G HN 0.241 nan 8.290 nan 0.000 0.493 32 K N -0.635 119.747 120.400 -0.030 0.000 2.324 32 K HA 0.478 4.797 4.320 -0.002 0.000 0.253 32 K C -0.155 176.310 176.600 -0.225 0.000 0.932 32 K CA -0.667 55.524 56.287 -0.160 0.000 0.799 32 K CB 1.352 33.733 32.500 -0.198 0.000 1.154 32 K HN 0.397 nan 8.250 nan 0.000 0.425 33 K N 2.603 122.795 120.400 -0.347 0.000 2.481 33 K HA 0.150 4.469 4.320 -0.002 0.000 0.210 33 K C -0.557 175.822 176.600 -0.369 0.000 1.161 33 K CA -0.398 55.754 56.287 -0.224 0.000 1.023 33 K CB 0.663 33.135 32.500 -0.048 0.000 0.971 33 K HN 0.238 nan 8.250 nan 0.000 0.577 34 L N 1.461 122.339 121.223 -0.576 0.000 2.287 34 L HA 0.512 4.851 4.340 -0.002 0.000 0.287 34 L C -1.497 175.020 176.870 -0.588 0.000 1.022 34 L CA -0.568 54.067 54.840 -0.342 0.000 0.814 34 L CB 0.346 42.323 42.059 -0.137 0.000 1.217 34 L HN -0.112 nan 8.230 nan 0.000 0.420 35 F N 2.972 122.951 119.950 0.048 0.000 2.547 35 F HA 0.454 4.979 4.527 -0.003 0.000 0.316 35 F C 0.126 175.850 175.800 -0.127 0.000 1.121 35 F CA -0.587 57.402 58.000 -0.017 0.000 0.911 35 F CB 1.734 40.708 39.000 -0.043 0.000 1.179 35 F HN 0.462 nan 8.300 nan 0.000 0.443 36 Q N 3.348 123.063 119.800 -0.141 0.000 2.288 36 Q HA 0.398 4.737 4.340 -0.002 0.000 0.254 36 Q C -0.110 175.743 176.000 -0.245 0.000 0.932 36 Q CA 0.073 55.493 55.803 -0.637 0.000 0.902 36 Q CB 1.128 29.282 28.738 -0.973 0.000 1.203 36 Q HN 0.970 nan 8.270 nan 0.000 0.415 37 I N 1.930 122.370 120.570 -0.216 0.000 4.327 37 I HA 0.274 4.442 4.170 -0.002 0.000 0.331 37 I C -1.023 175.027 176.117 -0.113 0.000 1.348 37 I CA 0.202 61.433 61.300 -0.115 0.000 1.152 37 I CB 0.796 38.755 38.000 -0.067 0.000 1.151 37 I HN 0.723 nan 8.210 nan 0.000 0.410 38 D N -1.335 118.979 120.400 -0.143 0.000 2.720 38 D HA 0.052 4.691 4.640 -0.002 0.000 0.239 38 D C 0.955 177.173 176.300 -0.137 0.000 1.218 38 D CA 0.479 54.414 54.000 -0.108 0.000 0.748 38 D CB 1.222 41.986 40.800 -0.060 0.000 1.387 38 D HN 0.074 nan 8.370 nan 0.000 0.438 39 T N -0.196 114.251 114.554 -0.178 0.000 2.701 39 T HA -0.290 4.058 4.350 -0.002 0.000 0.265 39 T C 1.218 175.736 174.700 -0.303 0.000 1.032 39 T CA 1.591 63.497 62.100 -0.323 0.000 1.158 39 T CB -0.457 68.069 68.868 -0.571 0.000 0.854 39 T HN 0.449 nan 8.240 nan 0.000 0.463 40 Y N 1.782 122.114 120.300 0.052 0.000 2.699 40 Y HA 0.623 5.171 4.550 -0.002 0.000 0.282 40 Y C 0.679 176.637 175.900 0.096 0.000 1.058 40 Y CA -1.005 57.149 58.100 0.091 0.000 1.194 40 Y CB 0.305 38.812 38.460 0.078 0.000 1.193 40 Y HN 0.443 nan 8.280 nan 0.000 0.562 41 T N -1.393 113.265 114.554 0.174 0.000 2.942 41 T HA 0.759 5.108 4.350 -0.002 0.000 0.327 41 T C -0.596 174.116 174.700 0.020 0.000 1.360 41 T CA -0.282 61.897 62.100 0.132 0.000 1.055 41 T CB 1.383 70.308 68.868 0.095 0.000 1.261 41 T HN 0.329 nan 8.240 nan 0.000 0.485 42 G N 2.229 111.094 108.800 0.109 0.000 2.642 42 G HA2 0.726 4.684 3.960 -0.002 0.000 0.293 42 G HA3 0.726 4.684 3.960 -0.002 0.000 0.293 42 G C -1.592 173.379 174.900 0.118 0.000 1.341 42 G CA -0.820 44.330 45.100 0.082 0.000 0.916 42 G HN 0.900 nan 8.290 nan 0.000 0.474 43 M N 1.169 120.845 119.600 0.127 0.000 2.446 43 M HA 0.573 5.052 4.480 -0.002 0.000 0.294 43 M C -0.615 175.792 176.300 0.178 0.000 1.158 43 M CA -0.676 54.703 55.300 0.132 0.000 0.899 43 M CB 2.579 35.236 32.600 0.094 0.000 1.687 43 M HN 0.688 nan 8.290 nan 0.000 0.455 44 T N 2.072 116.710 114.554 0.140 0.000 2.779 44 T HA 0.632 4.981 4.350 -0.002 0.000 0.280 44 T C -0.504 174.274 174.700 0.131 0.000 0.987 44 T CA -0.658 61.518 62.100 0.126 0.000 0.966 44 T CB 0.935 69.850 68.868 0.077 0.000 0.933 44 T HN 0.608 nan 8.240 nan 0.000 0.442 45 I N 2.571 123.243 120.570 0.171 0.000 2.577 45 I HA 0.679 4.847 4.170 -0.002 0.000 0.300 45 I C 0.095 176.268 176.117 0.093 0.000 0.990 45 I CA -0.491 60.894 61.300 0.142 0.000 1.283 45 I CB 1.458 39.593 38.000 0.224 0.000 1.411 45 I HN 1.045 nan 8.210 nan 0.000 0.515 46 A N 4.127 126.987 122.820 0.067 0.000 2.500 46 A HA 0.730 5.049 4.320 -0.002 0.000 0.291 46 A C -0.347 177.263 177.584 0.043 0.000 1.048 46 A CA 0.276 52.345 52.037 0.054 0.000 0.791 46 A CB 0.932 19.962 19.000 0.050 0.000 1.309 46 A HN 1.115 nan 8.150 nan 0.000 0.397 47 G N 0.089 108.914 108.800 0.040 0.000 2.225 47 G HA2 0.452 4.410 3.960 -0.002 0.000 0.203 47 G HA3 0.452 4.410 3.960 -0.002 0.000 0.203 47 G C -1.063 173.857 174.900 0.034 0.000 1.335 47 G CA -0.154 44.967 45.100 0.035 0.000 1.183 47 G HN 2.124 nan 8.290 nan 0.000 0.488 48 L N 2.410 123.653 121.223 0.033 0.000 2.385 48 L HA 0.509 4.848 4.340 -0.002 0.000 0.281 48 L C 2.047 178.933 176.870 0.025 0.000 1.106 48 L CA 0.688 55.546 54.840 0.030 0.000 0.856 48 L CB 0.648 42.726 42.059 0.032 0.000 1.186 48 L HN 1.374 nan 8.230 nan 0.000 0.453 49 V N 3.930 123.858 119.914 0.022 0.000 2.222 49 V HA -0.256 3.863 4.120 -0.002 0.000 0.252 49 V C 2.191 178.281 176.094 -0.007 0.000 1.060 49 V CA 2.084 64.392 62.300 0.013 0.000 1.027 49 V CB -2.296 29.535 31.823 0.012 0.000 0.644 49 V HN 0.872 nan 8.190 nan 0.000 0.448 50 G N 0.432 109.230 108.800 -0.005 0.000 2.599 50 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.219 50 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.219 50 G C 1.188 176.077 174.900 -0.018 0.000 1.193 50 G CA 1.505 46.597 45.100 -0.014 0.000 0.778 50 G HN 0.588 nan 8.290 nan 0.000 0.589 51 D N 0.897 121.313 120.400 0.027 0.000 2.092 51 D HA -0.047 4.591 4.640 -0.002 0.000 0.193 51 D C 2.877 179.143 176.300 -0.056 0.000 0.994 51 D CA 1.473 55.522 54.000 0.083 0.000 0.828 51 D CB -0.813 40.091 40.800 0.174 0.000 0.963 51 D HN 0.316 nan 8.370 nan 0.000 0.450 52 A N 0.872 123.662 122.820 -0.049 0.000 1.869 52 A HA -0.327 3.991 4.320 -0.002 0.000 0.218 52 A C 2.158 179.634 177.584 -0.180 0.000 1.203 52 A CA 2.293 54.276 52.037 -0.090 0.000 0.638 52 A CB -0.944 18.047 19.000 -0.016 0.000 0.831 52 A HN 0.280 nan 8.150 nan 0.000 0.450 53 Q N -1.075 118.627 119.800 -0.163 0.000 2.014 53 Q HA -0.163 4.176 4.340 -0.002 0.000 0.207 53 Q C 2.219 178.038 176.000 -0.302 0.000 0.993 53 Q CA 1.883 57.544 55.803 -0.237 0.000 0.850 53 Q CB -0.619 28.025 28.738 -0.156 0.000 0.916 53 Q HN 0.549 nan 8.270 nan 0.000 0.417 54 V N 0.607 120.343 119.914 -0.297 0.000 2.332 54 V HA -0.246 3.872 4.120 -0.002 0.000 0.248 54 V C 2.047 177.730 176.094 -0.686 0.000 1.055 54 V CA 1.564 63.583 62.300 -0.468 0.000 1.038 54 V CB -0.356 31.201 31.823 -0.443 0.000 0.651 54 V HN 0.331 nan 8.190 nan 0.000 0.450 55 L N -0.321 120.559 121.223 -0.571 0.000 2.042 55 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 55 L C 2.573 179.237 176.870 -0.342 0.000 1.076 55 L CA 2.277 56.791 54.840 -0.543 0.000 0.749 55 L CB -0.878 40.882 42.059 -0.498 0.000 0.893 55 L HN 0.261 nan 8.230 nan 0.000 0.432 56 V N -0.322 119.389 119.914 -0.339 0.000 2.255 56 V HA -0.345 3.773 4.120 -0.002 0.000 0.247 56 V C 2.766 178.714 176.094 -0.243 0.000 1.051 56 V CA 1.997 64.099 62.300 -0.330 0.000 1.018 56 V CB -0.252 31.216 31.823 -0.591 0.000 0.641 56 V HN 0.507 nan 8.190 nan 0.000 0.445 57 R N -1.506 118.853 120.500 -0.237 0.000 2.083 57 R HA -0.198 4.140 4.340 -0.002 0.000 0.237 57 R C 2.284 178.614 176.300 0.050 0.000 1.137 57 R CA 2.144 58.182 56.100 -0.104 0.000 0.951 57 R CB -0.682 29.572 30.300 -0.078 0.000 0.851 57 R HN 0.496 nan 8.270 nan 0.000 0.434 58 Y N 0.580 120.799 120.300 -0.134 0.000 2.081 58 Y HA -0.255 4.294 4.550 -0.002 0.000 0.280 58 Y C 2.394 178.227 175.900 -0.111 0.000 1.163 58 Y CA 1.185 59.218 58.100 -0.111 0.000 1.135 58 Y CB -0.791 37.594 38.460 -0.126 0.000 0.970 58 Y HN 0.012 nan 8.280 nan 0.000 0.498 59 M N 0.175 119.805 119.600 0.049 0.000 2.108 59 M HA -0.209 4.270 4.480 -0.002 0.000 0.261 59 M C 2.146 178.419 176.300 -0.045 0.000 1.066 59 M CA 1.683 56.965 55.300 -0.031 0.000 1.107 59 M CB -0.517 32.039 32.600 -0.074 0.000 1.356 59 M HN 0.094 nan 8.290 nan 0.000 0.406 60 K N -1.008 119.361 120.400 -0.051 0.000 1.978 60 K HA -0.153 4.165 4.320 -0.002 0.000 0.214 60 K C 1.881 178.460 176.600 -0.034 0.000 1.049 60 K CA 1.742 57.996 56.287 -0.054 0.000 0.939 60 K CB -0.396 32.064 32.500 -0.066 0.000 0.721 60 K HN 0.374 nan 8.250 nan 0.000 0.441 61 A N 1.056 123.866 122.820 -0.017 0.000 1.883 61 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 61 A C 2.017 179.593 177.584 -0.014 0.000 1.186 61 A CA 2.148 54.178 52.037 -0.013 0.000 0.624 61 A CB -0.728 18.268 19.000 -0.006 0.000 0.822 61 A HN 0.492 nan 8.150 nan 0.000 0.444 62 E N -0.430 119.757 120.200 -0.022 0.000 2.097 62 E HA -0.196 4.152 4.350 -0.002 0.000 0.196 62 E C 1.698 178.297 176.600 -0.003 0.000 1.000 62 E CA 1.350 57.737 56.400 -0.022 0.000 0.804 62 E CB -0.345 29.329 29.700 -0.043 0.000 0.740 62 E HN 0.365 nan 8.360 nan 0.000 0.454 63 L N 0.856 122.061 121.223 -0.031 0.000 2.056 63 L HA -0.059 4.279 4.340 -0.002 0.000 0.207 63 L C 2.381 179.264 176.870 0.022 0.000 1.078 63 L CA 2.018 56.833 54.840 -0.042 0.000 0.749 63 L CB -0.937 41.078 42.059 -0.074 0.000 0.901 63 L HN 0.293 nan 8.230 nan 0.000 0.433 64 E N -0.579 119.626 120.200 0.009 0.000 2.031 64 E HA -0.277 4.071 4.350 -0.002 0.000 0.193 64 E C 2.277 178.903 176.600 0.044 0.000 0.994 64 E CA 1.418 57.828 56.400 0.017 0.000 0.800 64 E CB -0.208 29.490 29.700 -0.003 0.000 0.752 64 E HN 0.277 nan 8.360 nan 0.000 0.447 65 L N 0.364 121.612 121.223 0.042 0.000 1.990 65 L HA -0.238 4.100 4.340 -0.002 0.000 0.213 65 L C 2.361 179.282 176.870 0.085 0.000 1.072 65 L CA 2.128 56.994 54.840 0.043 0.000 0.755 65 L CB -0.815 41.261 42.059 0.028 0.000 0.889 65 L HN 0.327 nan 8.230 nan 0.000 0.432 66 Y N 0.236 120.519 120.300 -0.029 0.000 2.165 66 Y HA -0.297 4.251 4.550 -0.002 0.000 0.286 66 Y C 2.849 178.738 175.900 -0.018 0.000 1.155 66 Y CA 2.208 60.294 58.100 -0.024 0.000 1.164 66 Y CB -0.329 38.115 38.460 -0.026 0.000 0.978 66 Y HN 0.219 nan 8.280 nan 0.000 0.513 67 R N -0.394 120.282 120.500 0.293 0.000 2.080 67 R HA -0.193 4.146 4.340 -0.002 0.000 0.236 67 R C 2.002 178.327 176.300 0.041 0.000 1.137 67 R CA 1.968 58.174 56.100 0.176 0.000 0.943 67 R CB -0.491 29.876 30.300 0.112 0.000 0.846 67 R HN 0.364 nan 8.270 nan 0.000 0.431 68 L N 1.245 122.481 121.223 0.022 0.000 1.989 68 L HA -0.195 4.143 4.340 -0.002 0.000 0.211 68 L C 2.484 179.328 176.870 -0.044 0.000 1.071 68 L CA 1.816 56.651 54.840 -0.009 0.000 0.749 68 L CB -0.942 41.113 42.059 -0.006 0.000 0.890 68 L HN 0.286 nan 8.230 nan 0.000 0.431 69 Q N -1.182 118.575 119.800 -0.072 0.000 2.119 69 Q HA -0.151 4.188 4.340 -0.002 0.000 0.201 69 Q C 2.125 178.025 176.000 -0.167 0.000 0.972 69 Q CA 1.320 57.055 55.803 -0.114 0.000 0.847 69 Q CB -0.038 28.623 28.738 -0.128 0.000 0.903 69 Q HN 0.388 nan 8.270 nan 0.000 0.433 70 R N -0.691 119.660 120.500 -0.248 0.000 2.334 70 R HA 0.122 4.461 4.340 -0.002 0.000 0.212 70 R C 0.369 176.598 176.300 -0.118 0.000 0.897 70 R CA -0.036 55.907 56.100 -0.262 0.000 1.056 70 R CB 0.499 30.469 30.300 -0.551 0.000 1.046 70 R HN -0.024 nan 8.270 nan 0.000 0.513 71 R N -0.941 119.519 120.500 -0.066 0.000 4.016 71 R HA -0.149 4.190 4.340 -0.002 0.000 0.385 71 R C -0.849 175.462 176.300 0.018 0.000 1.158 71 R CA 1.162 57.252 56.100 -0.018 0.000 1.117 71 R CB -1.818 28.470 30.300 -0.020 0.000 1.635 71 R HN 0.154 nan 8.270 nan 0.000 0.560 72 V N -0.519 119.418 119.914 0.040 0.000 3.160 72 V HA 0.578 4.696 4.120 -0.002 0.000 0.310 72 V C -0.627 175.569 176.094 0.171 0.000 1.181 72 V CA -0.841 61.515 62.300 0.094 0.000 1.047 72 V CB 2.295 34.172 31.823 0.090 0.000 1.068 72 V HN 0.343 nan 8.190 nan 0.000 0.441 73 N N 2.697 121.500 118.700 0.173 0.000 2.530 73 N HA 0.415 5.153 4.740 -0.002 0.000 0.277 73 N C -0.251 175.368 175.510 0.182 0.000 1.168 73 N CA -0.256 52.900 53.050 0.175 0.000 0.979 73 N CB 0.976 39.557 38.487 0.157 0.000 1.141 73 N HN 0.772 nan 8.380 nan 0.000 0.459 74 M N 2.437 122.051 119.600 0.024 0.000 2.217 74 M HA 0.233 4.711 4.480 -0.002 0.000 0.352 74 M C -2.261 173.979 176.300 -0.100 0.000 1.376 74 M CA -1.238 53.915 55.300 -0.244 0.000 1.107 74 M CB 0.547 32.693 32.600 -0.757 0.000 1.723 74 M HN 0.316 nan 8.290 nan 0.000 0.461 75 P HA -0.034 nan 4.420 nan 0.000 0.268 75 P C 0.671 177.924 177.300 -0.078 0.000 1.208 75 P CA -0.368 62.721 63.100 -0.018 0.000 0.777 75 P CB 0.429 32.121 31.700 -0.014 0.000 0.875 76 I N 1.686 122.243 120.570 -0.022 0.000 2.163 76 I HA -0.206 3.963 4.170 -0.002 0.000 0.243 76 I C 2.035 177.959 176.117 -0.322 0.000 1.085 76 I CA 1.783 63.048 61.300 -0.058 0.000 1.347 76 I CB -1.234 36.867 38.000 0.169 0.000 1.044 76 I HN 0.581 nan 8.210 nan 0.000 0.408 77 E N 0.884 120.863 120.200 -0.368 0.000 2.110 77 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 77 E C 2.304 178.642 176.600 -0.436 0.000 0.988 77 E CA 1.313 57.366 56.400 -0.578 0.000 0.804 77 E CB 0.074 29.607 29.700 -0.278 0.000 0.745 77 E HN 0.441 nan 8.360 nan 0.000 0.458 78 A N 0.613 123.271 122.820 -0.270 0.000 1.877 78 A HA -0.166 4.152 4.320 -0.002 0.000 0.216 78 A C 2.413 179.844 177.584 -0.256 0.000 1.186 78 A CA 1.561 53.466 52.037 -0.221 0.000 0.620 78 A CB -0.971 17.923 19.000 -0.178 0.000 0.822 78 A HN 0.307 nan 8.150 nan 0.000 0.443 79 V N -0.319 119.431 119.914 -0.273 0.000 2.515 79 V HA -0.095 4.024 4.120 -0.002 0.000 0.250 79 V C 2.662 178.607 176.094 -0.249 0.000 1.058 79 V CA 2.102 64.257 62.300 -0.243 0.000 1.064 79 V CB -0.755 30.949 31.823 -0.199 0.000 0.675 79 V HN 0.616 nan 8.190 nan 0.000 0.461 80 A N -0.365 122.229 122.820 -0.376 0.000 1.845 80 A HA -0.211 4.108 4.320 -0.002 0.000 0.215 80 A C 2.360 179.776 177.584 -0.279 0.000 1.195 80 A CA 2.716 54.502 52.037 -0.417 0.000 0.616 80 A CB -1.411 17.022 19.000 -0.945 0.000 0.832 80 A HN 0.525 nan 8.150 nan 0.000 0.443 81 T N 0.255 114.637 114.554 -0.285 0.000 2.624 81 T HA -0.221 4.127 4.350 -0.002 0.000 0.268 81 T C 1.848 176.472 174.700 -0.126 0.000 1.041 81 T CA 1.765 63.759 62.100 -0.176 0.000 1.159 81 T CB -0.545 68.230 68.868 -0.155 0.000 0.863 81 T HN 0.343 nan 8.240 nan 0.000 0.434 82 L N 0.759 121.902 121.223 -0.133 0.000 1.990 82 L HA -0.070 4.269 4.340 -0.002 0.000 0.213 82 L C 2.219 179.041 176.870 -0.080 0.000 1.072 82 L CA 1.618 56.399 54.840 -0.098 0.000 0.755 82 L CB -0.937 41.054 42.059 -0.113 0.000 0.889 82 L HN 0.133 nan 8.230 nan 0.000 0.432 83 L N -0.618 120.547 121.223 -0.097 0.000 2.013 83 L HA -0.242 4.096 4.340 -0.002 0.000 0.212 83 L C 2.867 179.704 176.870 -0.056 0.000 1.073 83 L CA 2.121 56.915 54.840 -0.078 0.000 0.753 83 L CB -1.345 40.660 42.059 -0.089 0.000 0.890 83 L HN 0.623 nan 8.230 nan 0.000 0.432 84 S N -0.461 115.199 115.700 -0.065 0.000 2.369 84 S HA -0.308 4.161 4.470 -0.002 0.000 0.225 84 S C 1.878 176.460 174.600 -0.029 0.000 1.043 84 S CA 2.215 60.388 58.200 -0.045 0.000 1.074 84 S CB -0.475 62.691 63.200 -0.057 0.000 0.962 84 S HN 0.648 nan 8.310 nan 0.000 0.433 85 N N 0.415 119.095 118.700 -0.034 0.000 2.036 85 N HA -0.102 4.637 4.740 -0.002 0.000 0.195 85 N C 2.037 177.547 175.510 0.000 0.000 1.037 85 N CA 2.161 55.199 53.050 -0.020 0.000 0.855 85 N CB -0.283 38.190 38.487 -0.024 0.000 1.033 85 N HN 0.450 nan 8.380 nan 0.000 0.423 86 M N -0.116 119.489 119.600 0.007 0.000 2.082 86 M HA -0.204 4.274 4.480 -0.002 0.000 0.258 86 M C 1.832 178.186 176.300 0.091 0.000 1.071 86 M CA 1.403 56.733 55.300 0.050 0.000 1.103 86 M CB -0.479 32.148 32.600 0.045 0.000 1.307 86 M HN 0.136 nan 8.290 nan 0.000 0.409 87 L N 0.811 122.078 121.223 0.072 0.000 1.989 87 L HA -0.258 4.080 4.340 -0.002 0.000 0.211 87 L C 2.388 179.290 176.870 0.054 0.000 1.071 87 L CA 1.907 56.811 54.840 0.106 0.000 0.749 87 L CB -1.153 40.940 42.059 0.056 0.000 0.890 87 L HN 0.465 nan 8.230 nan 0.000 0.431 88 N N -0.444 118.260 118.700 0.006 0.000 2.166 88 N HA -0.265 4.474 4.740 -0.002 0.000 0.186 88 N C 1.918 177.399 175.510 -0.049 0.000 1.019 88 N CA 1.393 54.420 53.050 -0.038 0.000 0.856 88 N CB -0.032 38.430 38.487 -0.041 0.000 0.993 88 N HN 0.512 nan 8.380 nan 0.000 0.426 89 Q N 0.109 119.901 119.800 -0.012 0.000 2.248 89 Q HA -0.098 4.240 4.340 -0.002 0.000 0.208 89 Q C 1.084 177.078 176.000 -0.010 0.000 0.984 89 Q CA 0.970 56.769 55.803 -0.007 0.000 0.875 89 Q CB 0.158 28.907 28.738 0.018 0.000 0.910 89 Q HN 0.193 nan 8.270 nan 0.000 0.433 90 V N 0.818 120.728 119.914 -0.007 0.000 2.915 90 V HA 0.067 4.186 4.120 -0.002 0.000 0.364 90 V C 0.926 176.981 176.094 -0.065 0.000 1.354 90 V CA -0.041 62.244 62.300 -0.024 0.000 1.213 90 V CB -0.008 31.801 31.823 -0.024 0.000 1.268 90 V HN 0.375 nan 8.190 nan 0.000 0.557 91 K N -0.752 119.562 120.400 -0.143 0.000 2.160 91 K HA -0.200 4.119 4.320 -0.002 0.000 0.206 91 K C 1.193 177.672 176.600 -0.201 0.000 1.047 91 K CA 2.123 58.274 56.287 -0.228 0.000 0.930 91 K CB -0.472 31.795 32.500 -0.389 0.000 0.720 91 K HN 0.522 nan 8.250 nan 0.000 0.450 92 Y N 0.359 120.649 120.300 -0.017 0.000 2.529 92 Y HA 0.266 4.816 4.550 -0.000 0.000 0.290 92 Y C 0.746 176.624 175.900 -0.036 0.000 1.177 92 Y CA 0.214 58.301 58.100 -0.022 0.000 1.305 92 Y CB 0.306 38.755 38.460 -0.017 0.000 1.047 92 Y HN 0.029 nan 8.280 nan 0.000 0.522 93 M N 1.009 120.647 119.600 0.062 0.000 4.816 93 M HA 0.172 4.650 4.480 -0.002 0.000 0.560 93 M C -2.767 173.471 176.300 -0.103 0.000 2.256 93 M CA -1.023 54.268 55.300 -0.015 0.000 0.410 93 M CB 1.417 34.000 32.600 -0.028 0.000 1.476 93 M HN -0.181 nan 8.290 nan 0.000 0.613 94 P HA 0.015 nan 4.420 nan 0.000 0.271 94 P C -1.265 175.963 177.300 -0.120 0.000 1.233 94 P CA 0.271 63.322 63.100 -0.082 0.000 0.789 94 P CB 0.566 32.260 31.700 -0.010 0.000 0.951 95 Y N 0.398 120.691 120.300 -0.012 0.000 2.535 95 Y HA 0.273 4.823 4.550 -0.001 0.000 0.349 95 Y C 1.208 177.098 175.900 -0.016 0.000 0.992 95 Y CA -0.182 57.906 58.100 -0.020 0.000 1.248 95 Y CB 0.140 38.581 38.460 -0.031 0.000 1.124 95 Y HN 0.145 nan 8.280 nan 0.000 0.520 96 M N 4.573 124.236 119.600 0.105 0.000 2.628 96 M HA 0.242 4.721 4.480 -0.002 0.000 0.326 96 M C -0.653 175.690 176.300 0.070 0.000 1.613 96 M CA 0.583 55.923 55.300 0.068 0.000 1.387 96 M CB -0.235 32.389 32.600 0.040 0.000 1.761 96 M HN 0.455 nan 8.290 nan 0.000 0.459 97 V N 2.694 122.648 119.914 0.067 0.000 3.258 97 V HA 0.468 4.587 4.120 -0.002 0.000 0.299 97 V C -1.674 174.441 176.094 0.035 0.000 1.376 97 V CA -0.603 61.725 62.300 0.046 0.000 1.063 97 V CB 2.962 34.805 31.823 0.034 0.000 1.103 97 V HN 0.704 nan 8.190 nan 0.000 0.451 98 Q N 2.233 122.051 119.800 0.030 0.000 2.275 98 Q HA 0.670 5.009 4.340 -0.002 0.000 0.266 98 Q C -2.051 173.970 176.000 0.035 0.000 1.002 98 Q CA -0.433 55.388 55.803 0.031 0.000 0.761 98 Q CB 1.890 30.647 28.738 0.032 0.000 1.255 98 Q HN 0.681 nan 8.270 nan 0.000 0.446 99 L N 3.201 124.443 121.223 0.033 0.000 2.334 99 L HA 0.638 4.977 4.340 -0.002 0.000 0.273 99 L C -1.043 175.863 176.870 0.060 0.000 1.013 99 L CA -1.133 53.730 54.840 0.039 0.000 0.816 99 L CB 1.668 43.736 42.059 0.014 0.000 1.278 99 L HN 0.463 nan 8.230 nan 0.000 0.431 100 L N 2.777 124.044 121.223 0.073 0.000 2.372 100 L HA 0.599 4.938 4.340 -0.002 0.000 0.274 100 L C -0.967 175.966 176.870 0.106 0.000 0.988 100 L CA -0.298 54.596 54.840 0.090 0.000 0.833 100 L CB 1.877 43.983 42.059 0.078 0.000 1.236 100 L HN 0.318 nan 8.230 nan 0.000 0.410 101 V N 4.984 124.981 119.914 0.139 0.000 2.444 101 V HA 0.946 5.065 4.120 -0.002 0.000 0.294 101 V C -0.067 176.152 176.094 0.209 0.000 1.022 101 V CA 0.138 62.524 62.300 0.144 0.000 0.850 101 V CB 1.388 33.264 31.823 0.089 0.000 0.992 101 V HN 0.809 nan 8.190 nan 0.000 0.426 102 G N 3.558 112.466 108.800 0.179 0.000 2.519 102 G HA2 0.896 4.855 3.960 -0.002 0.000 0.307 102 G HA3 0.896 4.855 3.960 -0.002 0.000 0.307 102 G C -0.342 174.677 174.900 0.200 0.000 1.266 102 G CA -0.233 44.986 45.100 0.197 0.000 0.970 102 G HN 1.441 nan 8.290 nan 0.000 0.481 103 G N -1.001 107.928 108.800 0.215 0.000 2.342 103 G HA2 0.519 4.478 3.960 -0.002 0.000 0.297 103 G HA3 0.519 4.478 3.960 -0.002 0.000 0.297 103 G C -1.906 173.107 174.900 0.189 0.000 1.313 103 G CA -0.443 44.782 45.100 0.208 0.000 0.830 103 G HN 1.208 nan 8.290 nan 0.000 0.506 104 I N 1.213 121.878 120.570 0.159 0.000 2.534 104 I HA 0.422 4.591 4.170 -0.002 0.000 0.286 104 I C -0.495 175.652 176.117 0.051 0.000 1.094 104 I CA -0.878 60.464 61.300 0.070 0.000 1.055 104 I CB 1.716 39.703 38.000 -0.021 0.000 1.225 104 I HN 0.757 nan 8.210 nan 0.000 0.435 105 D N 3.635 124.099 120.400 0.107 0.000 2.838 105 D HA 0.023 4.661 4.640 -0.002 0.000 0.245 105 D C 1.309 177.623 176.300 0.024 0.000 1.424 105 D CA 0.736 54.788 54.000 0.085 0.000 1.214 105 D CB -0.220 40.672 40.800 0.153 0.000 0.937 105 D HN 0.346 nan 8.370 nan 0.000 0.232 106 T N -1.316 113.281 114.554 0.072 0.000 3.055 106 T HA 0.460 4.809 4.350 -0.002 0.000 0.265 106 T C 0.333 175.026 174.700 -0.012 0.000 1.111 106 T CA 0.673 62.793 62.100 0.034 0.000 1.118 106 T CB -0.434 68.475 68.868 0.069 0.000 0.909 106 T HN 0.554 nan 8.240 nan 0.000 0.501 107 A N 0.544 123.332 122.820 -0.054 0.000 2.536 107 A HA 0.734 5.053 4.320 -0.002 0.000 0.293 107 A C -3.115 174.259 177.584 -0.350 0.000 1.119 107 A CA -1.460 50.467 52.037 -0.183 0.000 0.654 107 A CB 0.623 19.506 19.000 -0.196 0.000 1.291 107 A HN 0.106 nan 8.150 nan 0.000 0.439 108 P HA 0.595 nan 4.420 nan 0.000 0.276 108 P C -1.055 175.921 177.300 -0.540 0.000 1.244 108 P CA 0.174 63.106 63.100 -0.279 0.000 0.801 108 P CB 0.551 32.173 31.700 -0.131 0.000 1.006 109 H N -1.312 117.788 119.070 0.051 0.000 3.042 109 H HA 0.564 5.118 4.556 -0.002 0.000 0.346 109 H C -1.525 173.814 175.328 0.018 0.000 1.294 109 H CA -0.616 55.446 56.048 0.022 0.000 1.141 109 H CB 1.786 31.668 29.762 0.200 0.000 1.872 109 H HN 0.188 nan 8.280 nan 0.000 0.541 110 V N 2.881 122.789 119.914 -0.010 0.000 2.697 110 V HA 0.466 4.584 4.120 -0.002 0.000 0.300 110 V C -1.861 174.091 176.094 -0.237 0.000 1.115 110 V CA -0.499 61.803 62.300 0.003 0.000 0.912 110 V CB 1.197 33.013 31.823 -0.012 0.000 1.024 110 V HN 0.511 nan 8.190 nan 0.000 0.431 111 F N 4.004 123.975 119.950 0.036 0.000 2.495 111 F HA 0.695 5.221 4.527 -0.003 0.000 0.327 111 F C 0.544 176.349 175.800 0.010 0.000 1.103 111 F CA -0.451 57.556 58.000 0.011 0.000 0.949 111 F CB 2.332 41.328 39.000 -0.007 0.000 1.142 111 F HN 0.481 nan 8.300 nan 0.000 0.457 112 S N 4.269 120.061 115.700 0.154 0.000 2.442 112 S HA 0.731 5.200 4.470 -0.002 0.000 0.297 112 S C -0.909 173.753 174.600 0.104 0.000 1.131 112 S CA -0.584 57.675 58.200 0.098 0.000 1.092 112 S CB 0.000 63.231 63.200 0.052 0.000 0.998 112 S HN 0.402 nan 8.310 nan 0.000 0.478 113 I N 4.526 125.143 120.570 0.077 0.000 2.465 113 I HA 0.408 4.576 4.170 -0.002 0.000 0.291 113 I C -0.531 175.605 176.117 0.031 0.000 1.014 113 I CA -0.912 60.417 61.300 0.050 0.000 1.093 113 I CB 1.618 39.636 38.000 0.031 0.000 1.267 113 I HN 0.690 nan 8.210 nan 0.000 0.431 114 D N 3.712 124.125 120.400 0.021 0.000 2.326 114 D HA 0.520 5.159 4.640 -0.002 0.000 0.248 114 D C 0.921 177.230 176.300 0.015 0.000 1.001 114 D CA -0.728 53.282 54.000 0.016 0.000 0.961 114 D CB 1.466 42.271 40.800 0.007 0.000 1.183 114 D HN 0.512 nan 8.370 nan 0.000 0.502 115 A N 0.678 123.511 122.820 0.021 0.000 2.194 115 A HA 0.067 4.386 4.320 -0.002 0.000 0.220 115 A C 1.748 179.342 177.584 0.016 0.000 1.162 115 A CA 1.549 53.606 52.037 0.034 0.000 0.674 115 A CB -0.981 18.044 19.000 0.042 0.000 0.789 115 A HN 0.708 nan 8.150 nan 0.000 0.470 116 A N -1.713 121.103 122.820 -0.006 0.000 2.460 116 A HA 0.470 4.788 4.320 -0.002 0.000 0.258 116 A C 1.559 179.125 177.584 -0.029 0.000 1.300 116 A CA 0.843 52.859 52.037 -0.035 0.000 0.913 116 A CB -0.997 17.974 19.000 -0.047 0.000 1.031 116 A HN 1.798 nan 8.150 nan 0.000 0.512 117 G N -0.926 107.868 108.800 -0.010 0.000 2.168 117 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.257 117 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.257 117 G C 0.665 175.559 174.900 -0.011 0.000 0.997 117 G CA 0.287 45.380 45.100 -0.011 0.000 0.708 117 G HN 1.440 nan 8.290 nan 0.000 0.520 118 G N -0.449 108.348 108.800 -0.005 0.000 2.380 118 G HA2 0.576 4.535 3.960 -0.002 0.000 0.262 118 G HA3 0.576 4.535 3.960 -0.002 0.000 0.262 118 G C 0.046 174.958 174.900 0.020 0.000 1.243 118 G CA 0.875 45.977 45.100 0.003 0.000 0.865 118 G HN 1.327 nan 8.290 nan 0.000 0.513 119 S N 0.958 116.679 115.700 0.035 0.000 2.594 119 S HA 0.623 5.091 4.470 -0.002 0.000 0.296 119 S C -1.018 173.660 174.600 0.129 0.000 1.124 119 S CA -0.690 57.559 58.200 0.082 0.000 1.011 119 S CB 1.728 64.956 63.200 0.046 0.000 1.016 119 S HN 1.192 nan 8.310 nan 0.000 0.485 120 V N 4.036 124.047 119.914 0.162 0.000 2.888 120 V HA 0.639 4.758 4.120 -0.002 0.000 0.309 120 V C -0.974 175.135 176.094 0.025 0.000 1.114 120 V CA -0.581 61.782 62.300 0.105 0.000 0.940 120 V CB 1.948 33.786 31.823 0.025 0.000 1.021 120 V HN 1.010 nan 8.190 nan 0.000 0.426 121 E N 3.620 123.729 120.200 -0.151 0.000 2.191 121 E HA 0.511 4.860 4.350 -0.002 0.000 0.278 121 E C -1.430 174.997 176.600 -0.288 0.000 0.972 121 E CA -0.456 55.622 56.400 -0.537 0.000 0.804 121 E CB 1.741 30.928 29.700 -0.855 0.000 1.110 121 E HN 0.842 nan 8.360 nan 0.000 0.394 122 D N 1.680 121.910 120.400 -0.283 0.000 2.636 122 D HA 0.191 4.829 4.640 -0.002 0.000 0.275 122 D C 0.695 176.884 176.300 -0.184 0.000 1.130 122 D CA -0.588 53.285 54.000 -0.211 0.000 1.031 122 D CB 1.142 41.804 40.800 -0.230 0.000 1.451 122 D HN 0.389 nan 8.370 nan 0.000 0.505 123 I N -0.849 119.626 120.570 -0.159 0.000 3.728 123 I HA 0.242 4.411 4.170 -0.002 0.000 0.307 123 I C -0.464 175.639 176.117 -0.022 0.000 1.276 123 I CA 0.398 61.670 61.300 -0.047 0.000 1.285 123 I CB -1.124 36.922 38.000 0.078 0.000 1.038 123 I HN 0.408 nan 8.210 nan 0.000 0.445 124 Y N -0.919 119.229 120.300 -0.253 0.000 2.717 124 Y HA 0.747 5.296 4.550 -0.002 0.000 0.345 124 Y C -1.491 174.275 175.900 -0.223 0.000 1.187 124 Y CA -1.160 56.756 58.100 -0.305 0.000 1.128 124 Y CB 0.070 38.203 38.460 -0.546 0.000 1.360 124 Y HN 0.253 nan 8.280 nan 0.000 0.467 125 A N 1.323 124.057 122.820 -0.143 0.000 2.590 125 A HA 0.711 5.030 4.320 -0.002 0.000 0.294 125 A C -1.602 175.911 177.584 -0.119 0.000 1.046 125 A CA -0.109 51.836 52.037 -0.154 0.000 0.684 125 A CB 1.208 20.204 19.000 -0.007 0.000 1.279 125 A HN 1.509 nan 8.150 nan 0.000 0.415 126 S N -0.221 115.424 115.700 -0.092 0.000 2.607 126 S HA 0.915 5.383 4.470 -0.002 0.000 0.303 126 S C -0.480 174.239 174.600 0.198 0.000 1.086 126 S CA -0.061 58.153 58.200 0.023 0.000 0.995 126 S CB 1.865 65.020 63.200 -0.076 0.000 1.084 126 S HN 1.234 nan 8.310 nan 0.000 0.507 127 T N 1.519 116.140 114.554 0.112 0.000 2.912 127 T HA 0.772 5.121 4.350 -0.002 0.000 0.299 127 T C -0.300 174.441 174.700 0.070 0.000 1.052 127 T CA 0.628 62.784 62.100 0.094 0.000 0.996 127 T CB 1.096 70.007 68.868 0.073 0.000 1.070 127 T HN 1.605 nan 8.240 nan 0.000 0.465 128 G N 1.265 110.097 108.800 0.053 0.000 2.479 128 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.686 128 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.686 128 G C 0.833 175.745 174.900 0.020 0.000 1.295 128 G CA 0.359 45.482 45.100 0.039 0.000 0.922 128 G HN 0.978 nan 8.290 nan 0.000 0.582 129 S N -0.946 114.766 115.700 0.020 0.000 2.389 129 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 129 S C 2.310 176.896 174.600 -0.022 0.000 1.052 129 S CA 2.798 61.003 58.200 0.007 0.000 1.053 129 S CB -0.593 62.628 63.200 0.034 0.000 0.886 129 S HN 2.169 nan 8.310 nan 0.000 0.456 130 G N -0.474 108.337 108.800 0.018 0.000 3.284 130 G HA2 0.238 4.196 3.960 -0.002 0.000 0.236 130 G HA3 0.238 4.196 3.960 -0.002 0.000 0.236 130 G C 1.234 176.111 174.900 -0.039 0.000 1.158 130 G CA 0.478 45.589 45.100 0.018 0.000 0.774 130 G HN 0.486 nan 8.290 nan 0.000 0.545 131 S N 1.793 117.485 115.700 -0.014 0.000 2.378 131 S HA -0.152 4.317 4.470 -0.002 0.000 0.229 131 S C 0.237 174.919 174.600 0.136 0.000 1.052 131 S CA 1.929 60.189 58.200 0.100 0.000 1.084 131 S CB -0.575 62.694 63.200 0.115 0.000 0.950 131 S HN 0.341 nan 8.310 nan 0.000 0.440 132 P HA -0.097 nan 4.420 nan 0.000 0.215 132 P C 1.027 178.344 177.300 0.029 0.000 1.157 132 P CA 1.096 64.129 63.100 -0.111 0.000 0.874 132 P CB -0.141 31.352 31.700 -0.345 0.000 0.790 133 F N -0.434 119.583 119.950 0.111 0.000 2.046 133 F HA -0.164 4.362 4.527 -0.002 0.000 0.297 133 F C 2.494 178.346 175.800 0.087 0.000 1.123 133 F CA 1.002 59.052 58.000 0.083 0.000 1.199 133 F CB -1.933 37.100 39.000 0.056 0.000 0.972 133 F HN -0.191 nan 8.300 nan 0.000 0.474 134 V N -0.482 119.584 119.914 0.253 0.000 2.332 134 V HA -0.339 3.779 4.120 -0.002 0.000 0.248 134 V C 2.173 178.322 176.094 0.091 0.000 1.055 134 V CA 1.834 64.208 62.300 0.122 0.000 1.038 134 V CB -0.910 30.942 31.823 0.047 0.000 0.651 134 V HN 0.363 nan 8.190 nan 0.000 0.450 135 Y N 1.763 122.121 120.300 0.097 0.000 2.298 135 Y HA -0.054 4.495 4.550 -0.002 0.000 0.287 135 Y C 2.473 178.446 175.900 0.121 0.000 1.164 135 Y CA 1.820 59.990 58.100 0.117 0.000 1.229 135 Y CB -0.867 37.630 38.460 0.062 0.000 0.977 135 Y HN 0.412 nan 8.280 nan 0.000 0.538 136 G N -0.518 108.431 108.800 0.248 0.000 2.505 136 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.214 136 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.214 136 G C 1.858 176.835 174.900 0.128 0.000 1.237 136 G CA 1.510 46.722 45.100 0.187 0.000 0.802 136 G HN 0.376 nan 8.290 nan 0.000 0.549 137 V N -0.090 119.884 119.914 0.099 0.000 2.380 137 V HA -0.149 3.969 4.120 -0.002 0.000 0.251 137 V C 2.643 178.749 176.094 0.020 0.000 1.063 137 V CA 2.056 64.386 62.300 0.051 0.000 1.055 137 V CB -0.500 31.344 31.823 0.034 0.000 0.657 137 V HN 0.152 nan 8.190 nan 0.000 0.455 138 L N 0.518 121.737 121.223 -0.008 0.000 2.027 138 L HA -0.024 4.315 4.340 -0.002 0.000 0.206 138 L C 2.668 179.516 176.870 -0.037 0.000 1.074 138 L CA 2.374 57.141 54.840 -0.122 0.000 0.745 138 L CB -1.224 40.675 42.059 -0.267 0.000 0.898 138 L HN 0.552 nan 8.230 nan 0.000 0.433 139 E N -1.398 118.872 120.200 0.117 0.000 2.265 139 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 139 E C 2.378 179.048 176.600 0.118 0.000 0.996 139 E CA 1.254 57.769 56.400 0.193 0.000 0.832 139 E CB -0.079 29.755 29.700 0.224 0.000 0.756 139 E HN 0.365 nan 8.360 nan 0.000 0.491 140 S N -1.136 114.611 115.700 0.078 0.000 2.421 140 S HA 0.002 4.471 4.470 -0.002 0.000 0.224 140 S C 1.496 176.111 174.600 0.024 0.000 1.035 140 S CA 0.801 59.032 58.200 0.051 0.000 0.953 140 S CB 0.047 63.274 63.200 0.045 0.000 0.810 140 S HN 0.324 nan 8.310 nan 0.000 0.497 141 Q N -0.924 118.881 119.800 0.010 0.000 2.185 141 Q HA 0.278 4.616 4.340 -0.002 0.000 0.234 141 Q C -0.701 175.270 176.000 -0.048 0.000 0.819 141 Q CA -0.382 55.409 55.803 -0.020 0.000 0.961 141 Q CB 0.643 29.368 28.738 -0.022 0.000 1.140 141 Q HN 0.670 nan 8.270 nan 0.000 0.492 142 Y N 1.361 121.556 120.300 -0.174 0.000 2.425 142 Y HA 0.301 4.850 4.550 -0.002 0.000 0.331 142 Y C -0.461 175.349 175.900 -0.150 0.000 1.157 142 Y CA 0.157 58.116 58.100 -0.236 0.000 1.372 142 Y CB 1.038 39.196 38.460 -0.504 0.000 1.253 142 Y HN -0.172 nan 8.280 nan 0.000 0.536 143 S N 3.838 118.885 115.700 -1.089 0.000 2.619 143 S HA 0.275 4.744 4.470 -0.002 0.000 0.280 143 S C -0.094 173.944 174.600 -0.937 0.000 1.150 143 S CA -0.774 56.932 58.200 -0.823 0.000 0.978 143 S CB 0.805 63.782 63.200 -0.371 0.000 1.041 143 S HN 0.758 nan 8.310 nan 0.000 0.485 144 E N 3.448 123.251 120.200 -0.661 0.000 2.510 144 E HA -0.013 4.335 4.350 -0.002 0.000 0.202 144 E C 0.500 176.996 176.600 -0.174 0.000 1.072 144 E CA 0.856 57.084 56.400 -0.287 0.000 0.883 144 E CB -0.253 29.425 29.700 -0.036 0.000 0.818 144 E HN 0.593 nan 8.360 nan 0.000 0.548 145 K N 0.224 120.505 120.400 -0.198 0.000 2.493 145 K HA 0.269 4.588 4.320 -0.002 0.000 0.207 145 K C -0.008 176.519 176.600 -0.122 0.000 1.033 145 K CA -0.163 56.050 56.287 -0.124 0.000 1.161 145 K CB 0.099 32.538 32.500 -0.101 0.000 0.873 145 K HN 0.185 nan 8.250 nan 0.000 0.491 146 M N 0.901 120.410 119.600 -0.152 0.000 2.283 146 M HA 0.096 4.574 4.480 -0.002 0.000 0.314 146 M C 0.748 177.006 176.300 -0.070 0.000 1.153 146 M CA -0.321 54.910 55.300 -0.116 0.000 1.084 146 M CB 1.176 33.691 32.600 -0.141 0.000 1.468 146 M HN 0.023 nan 8.290 nan 0.000 0.474 147 T N -1.880 112.641 114.554 -0.054 0.000 2.934 147 T HA 0.257 4.606 4.350 -0.002 0.000 0.283 147 T C 0.800 175.482 174.700 -0.030 0.000 1.005 147 T CA -0.985 61.092 62.100 -0.038 0.000 1.041 147 T CB 1.366 70.213 68.868 -0.034 0.000 1.042 147 T HN 0.530 nan 8.240 nan 0.000 0.505 148 V N 0.891 120.791 119.914 -0.023 0.000 2.453 148 V HA -0.164 3.955 4.120 -0.002 0.000 0.252 148 V C 2.071 178.151 176.094 -0.023 0.000 1.068 148 V CA 2.543 64.831 62.300 -0.020 0.000 1.070 148 V CB -0.835 30.976 31.823 -0.020 0.000 0.664 148 V HN 1.040 nan 8.190 nan 0.000 0.461 149 D N -0.831 119.554 120.400 -0.025 0.000 2.162 149 D HA -0.125 4.514 4.640 -0.002 0.000 0.203 149 D C 2.101 178.385 176.300 -0.027 0.000 0.967 149 D CA 1.305 55.289 54.000 -0.026 0.000 0.840 149 D CB 0.127 40.913 40.800 -0.024 0.000 0.972 149 D HN 0.673 nan 8.370 nan 0.000 0.482 150 E N 0.149 120.330 120.200 -0.031 0.000 2.077 150 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 150 E C 2.075 178.657 176.600 -0.030 0.000 0.989 150 E CA 0.848 57.227 56.400 -0.035 0.000 0.800 150 E CB -0.182 29.490 29.700 -0.048 0.000 0.746 150 E HN 0.242 nan 8.360 nan 0.000 0.452 151 G N 1.375 110.160 108.800 -0.024 0.000 2.545 151 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.217 151 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.217 151 G C 1.723 176.614 174.900 -0.015 0.000 1.218 151 G CA 1.017 46.112 45.100 -0.009 0.000 0.787 151 G HN 0.280 nan 8.290 nan 0.000 0.571 152 V N 1.137 121.038 119.914 -0.021 0.000 2.370 152 V HA -0.254 3.865 4.120 -0.002 0.000 0.252 152 V C 2.378 178.457 176.094 -0.025 0.000 1.068 152 V CA 3.200 65.484 62.300 -0.026 0.000 1.061 152 V CB -0.625 31.179 31.823 -0.031 0.000 0.656 152 V HN 0.468 nan 8.190 nan 0.000 0.455 153 D N -0.416 119.970 120.400 -0.024 0.000 2.084 153 D HA -0.148 4.491 4.640 -0.002 0.000 0.196 153 D C 1.932 178.219 176.300 -0.022 0.000 0.985 153 D CA 1.600 55.587 54.000 -0.023 0.000 0.826 153 D CB -0.365 40.421 40.800 -0.023 0.000 0.978 153 D HN 0.447 nan 8.370 nan 0.000 0.456 154 L N 0.717 121.926 121.223 -0.023 0.000 1.978 154 L HA -0.227 4.112 4.340 -0.002 0.000 0.218 154 L C 2.104 178.959 176.870 -0.025 0.000 1.075 154 L CA 1.658 56.484 54.840 -0.023 0.000 0.767 154 L CB -0.803 41.245 42.059 -0.019 0.000 0.890 154 L HN -0.001 nan 8.230 nan 0.000 0.434 155 V N 0.117 120.016 119.914 -0.026 0.000 2.252 155 V HA -0.371 3.748 4.120 -0.002 0.000 0.249 155 V C 2.581 178.663 176.094 -0.020 0.000 1.056 155 V CA 2.450 64.733 62.300 -0.028 0.000 1.022 155 V CB -0.555 31.251 31.823 -0.028 0.000 0.641 155 V HN 0.524 nan 8.190 nan 0.000 0.445 156 I N -0.726 119.833 120.570 -0.019 0.000 2.264 156 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 156 I C 2.723 178.834 176.117 -0.010 0.000 1.111 156 I CA 1.639 62.931 61.300 -0.015 0.000 1.382 156 I CB -0.484 37.506 38.000 -0.017 0.000 1.060 156 I HN 0.298 nan 8.210 nan 0.000 0.418 157 R N 0.881 121.374 120.500 -0.012 0.000 2.070 157 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 157 R C 2.558 178.858 176.300 -0.000 0.000 1.138 157 R CA 1.526 57.621 56.100 -0.009 0.000 0.936 157 R CB -0.668 29.625 30.300 -0.012 0.000 0.839 157 R HN 0.332 nan 8.270 nan 0.000 0.429 158 A N 1.682 124.502 122.820 -0.001 0.000 1.869 158 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 158 A C 2.241 179.845 177.584 0.033 0.000 1.203 158 A CA 1.813 53.858 52.037 0.014 0.000 0.638 158 A CB -0.856 18.138 19.000 -0.009 0.000 0.831 158 A HN 0.257 nan 8.150 nan 0.000 0.450 159 I N -0.381 120.202 120.570 0.022 0.000 2.264 159 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 159 I C 2.679 178.817 176.117 0.034 0.000 1.111 159 I CA 1.524 62.845 61.300 0.034 0.000 1.382 159 I CB -0.383 37.628 38.000 0.018 0.000 1.060 159 I HN 0.267 nan 8.210 nan 0.000 0.418 160 S N 0.666 116.376 115.700 0.015 0.000 2.383 160 S HA -0.182 4.287 4.470 -0.002 0.000 0.229 160 S C 2.234 176.835 174.600 0.000 0.000 1.030 160 S CA 1.359 59.562 58.200 0.006 0.000 1.002 160 S CB -0.302 62.896 63.200 -0.004 0.000 0.829 160 S HN 0.560 nan 8.310 nan 0.000 0.467 161 A N 1.759 124.581 122.820 0.005 0.000 1.858 161 A HA 0.076 4.395 4.320 -0.002 0.000 0.216 161 A C 2.411 179.974 177.584 -0.034 0.000 1.190 161 A CA 1.798 53.822 52.037 -0.021 0.000 0.617 161 A CB -1.337 17.666 19.000 0.006 0.000 0.827 161 A HN 0.525 nan 8.150 nan 0.000 0.443 162 A N -0.042 122.828 122.820 0.085 0.000 1.917 162 A HA -0.249 4.070 4.320 -0.002 0.000 0.219 162 A C 2.065 179.722 177.584 0.121 0.000 1.182 162 A CA 2.099 54.275 52.037 0.231 0.000 0.633 162 A CB -0.571 18.595 19.000 0.276 0.000 0.819 162 A HN 0.593 nan 8.150 nan 0.000 0.448 163 K N -0.785 119.651 120.400 0.060 0.000 2.152 163 K HA -0.173 4.145 4.320 -0.002 0.000 0.206 163 K C 2.235 178.832 176.600 -0.005 0.000 1.048 163 K CA 1.398 57.706 56.287 0.036 0.000 0.933 163 K CB -0.121 32.392 32.500 0.022 0.000 0.721 163 K HN 0.479 nan 8.250 nan 0.000 0.447 164 Q N 0.218 119.982 119.800 -0.060 0.000 2.083 164 Q HA -0.063 4.276 4.340 -0.002 0.000 0.198 164 Q C 1.642 177.548 176.000 -0.155 0.000 0.969 164 Q CA 1.290 57.033 55.803 -0.100 0.000 0.838 164 Q CB 0.105 28.769 28.738 -0.122 0.000 0.900 164 Q HN 0.064 nan 8.270 nan 0.000 0.436 165 R N 0.674 120.986 120.500 -0.313 0.000 2.334 165 R HA 0.093 4.432 4.340 -0.002 0.000 0.216 165 R C -0.615 175.668 176.300 -0.027 0.000 0.905 165 R CA 0.098 55.940 56.100 -0.431 0.000 1.064 165 R CB 0.287 29.815 30.300 -1.287 0.000 1.046 165 R HN 0.048 nan 8.270 nan 0.000 0.508 166 D N -0.976 119.497 120.400 0.122 0.000 2.421 166 D HA 0.060 4.699 4.640 -0.002 0.000 0.254 166 D C 0.574 176.950 176.300 0.125 0.000 1.238 166 D CA -0.191 53.954 54.000 0.242 0.000 0.919 166 D CB 1.173 42.199 40.800 0.377 0.000 1.152 166 D HN -0.029 nan 8.370 nan 0.000 0.552 167 S N 2.334 118.092 115.700 0.097 0.000 2.440 167 S HA -0.154 4.314 4.470 -0.002 0.000 0.238 167 S C 1.837 176.477 174.600 0.068 0.000 1.010 167 S CA 0.778 59.019 58.200 0.068 0.000 0.972 167 S CB -0.137 63.099 63.200 0.060 0.000 0.774 167 S HN 0.435 nan 8.310 nan 0.000 0.501 168 A N 0.579 123.445 122.820 0.077 0.000 2.206 168 A HA 0.425 4.744 4.320 -0.002 0.000 0.211 168 A C 1.095 178.716 177.584 0.062 0.000 1.158 168 A CA 0.103 52.179 52.037 0.064 0.000 0.761 168 A CB -0.150 18.886 19.000 0.060 0.000 0.801 168 A HN 0.453 nan 8.150 nan 0.000 0.473 169 S N -1.672 114.071 115.700 0.072 0.000 2.621 169 S HA 0.781 5.249 4.470 -0.002 0.000 0.302 169 S C 0.169 174.800 174.600 0.052 0.000 1.093 169 S CA -0.013 58.226 58.200 0.064 0.000 1.017 169 S CB 1.868 65.118 63.200 0.084 0.000 1.077 169 S HN 1.078 nan 8.310 nan 0.000 0.517 170 G N -0.469 108.355 108.800 0.041 0.000 2.323 170 G HA2 0.576 4.535 3.960 -0.002 0.000 0.291 170 G HA3 0.576 4.535 3.960 -0.002 0.000 0.291 170 G C -0.251 174.663 174.900 0.024 0.000 1.278 170 G CA 0.410 45.529 45.100 0.031 0.000 0.860 170 G HN 1.559 nan 8.290 nan 0.000 0.504 171 G N -1.243 107.569 108.800 0.020 0.000 2.855 171 G HA2 0.277 4.236 3.960 -0.002 0.000 0.352 171 G HA3 0.277 4.236 3.960 -0.002 0.000 0.352 171 G C 0.297 175.202 174.900 0.008 0.000 1.415 171 G CA 0.615 45.724 45.100 0.015 0.000 0.871 171 G HN 2.284 nan 8.290 nan 0.000 0.543 172 M N 0.822 120.425 119.600 0.004 0.000 2.290 172 M HA 0.336 4.815 4.480 -0.002 0.000 0.356 172 M C 0.668 176.964 176.300 -0.007 0.000 1.448 172 M CA -0.454 54.844 55.300 -0.002 0.000 0.993 172 M CB 0.188 32.785 32.600 -0.005 0.000 1.934 172 M HN 0.933 nan 8.290 nan 0.000 0.461 173 I N 6.276 126.842 120.570 -0.008 0.000 2.371 173 I HA 0.323 4.491 4.170 -0.002 0.000 0.290 173 I C -1.207 174.898 176.117 -0.020 0.000 1.028 173 I CA -0.192 61.101 61.300 -0.011 0.000 1.345 173 I CB 0.343 38.339 38.000 -0.007 0.000 1.407 173 I HN 0.921 nan 8.210 nan 0.000 0.501 174 D N 6.813 127.196 120.400 -0.029 0.000 2.646 174 D HA 0.480 5.119 4.640 -0.002 0.000 0.245 174 D C -0.822 175.451 176.300 -0.044 0.000 1.099 174 D CA -0.585 53.392 54.000 -0.038 0.000 0.849 174 D CB 2.320 43.094 40.800 -0.042 0.000 1.448 174 D HN 0.308 nan 8.370 nan 0.000 0.489 175 V N 0.270 120.153 119.914 -0.051 0.000 2.815 175 V HA 0.930 5.049 4.120 -0.002 0.000 0.314 175 V C -1.293 174.738 176.094 -0.106 0.000 1.064 175 V CA -0.588 61.674 62.300 -0.064 0.000 0.952 175 V CB 1.367 33.158 31.823 -0.054 0.000 1.020 175 V HN 1.110 nan 8.190 nan 0.000 0.439 176 A N 4.499 127.232 122.820 -0.145 0.000 2.398 176 A HA 0.790 5.109 4.320 -0.002 0.000 0.301 176 A C -1.176 176.250 177.584 -0.263 0.000 1.041 176 A CA -0.240 51.613 52.037 -0.307 0.000 0.711 176 A CB 1.805 20.501 19.000 -0.508 0.000 1.240 176 A HN 1.856 nan 8.150 nan 0.000 0.420 177 V N 4.759 124.514 119.914 -0.265 0.000 2.495 177 V HA 0.788 4.907 4.120 -0.002 0.000 0.298 177 V C -0.726 175.278 176.094 -0.150 0.000 1.031 177 V CA -0.703 61.507 62.300 -0.149 0.000 0.871 177 V CB 1.292 33.061 31.823 -0.090 0.000 0.988 177 V HN 1.030 nan 8.190 nan 0.000 0.432 178 I N 5.827 126.369 120.570 -0.047 0.000 2.418 178 I HA 0.739 4.907 4.170 -0.002 0.000 0.287 178 I C -0.788 175.364 176.117 0.058 0.000 1.008 178 I CA 0.105 61.437 61.300 0.052 0.000 1.104 178 I CB 1.864 39.986 38.000 0.203 0.000 1.264 178 I HN 0.760 nan 8.210 nan 0.000 0.438 179 T N 4.530 119.123 114.554 0.064 0.000 2.906 179 T HA 0.379 4.728 4.350 -0.002 0.000 0.295 179 T C 0.689 175.392 174.700 0.005 0.000 1.061 179 T CA -0.548 61.563 62.100 0.019 0.000 1.000 179 T CB 2.074 70.946 68.868 0.007 0.000 1.103 179 T HN 0.807 nan 8.240 nan 0.000 0.486 180 R N 2.006 122.445 120.500 -0.102 0.000 2.096 180 R HA 0.022 4.361 4.340 -0.002 0.000 0.235 180 R C 2.072 178.340 176.300 -0.054 0.000 1.127 180 R CA 2.127 58.086 56.100 -0.234 0.000 0.968 180 R CB -0.475 29.686 30.300 -0.230 0.000 0.861 180 R HN 0.597 nan 8.270 nan 0.000 0.440 181 K N 0.499 120.896 120.400 -0.005 0.000 1.991 181 K HA -0.126 4.193 4.320 -0.002 0.000 0.212 181 K C 0.962 177.612 176.600 0.083 0.000 1.049 181 K CA 2.401 58.708 56.287 0.033 0.000 0.932 181 K CB -0.221 32.289 32.500 0.016 0.000 0.717 181 K HN 0.252 nan 8.250 nan 0.000 0.441 182 D N -0.789 119.664 120.400 0.090 0.000 2.367 182 D HA 0.161 4.800 4.640 -0.002 0.000 0.207 182 D C 0.952 177.355 176.300 0.171 0.000 1.034 182 D CA 0.832 54.895 54.000 0.104 0.000 0.861 182 D CB 0.584 41.419 40.800 0.058 0.000 0.943 182 D HN 0.451 nan 8.370 nan 0.000 0.515 183 G N 1.348 110.316 108.800 0.280 0.000 2.584 183 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.229 183 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.229 183 G C -0.715 174.369 174.900 0.306 0.000 1.320 183 G CA -0.406 44.956 45.100 0.437 0.000 0.891 183 G HN 0.272 nan 8.290 nan 0.000 0.573 184 Y N 0.621 121.006 120.300 0.141 0.000 2.436 184 Y HA 0.550 5.098 4.550 -0.002 0.000 0.343 184 Y C 0.436 176.366 175.900 0.051 0.000 1.008 184 Y CA -0.069 58.084 58.100 0.089 0.000 1.241 184 Y CB 0.995 39.498 38.460 0.070 0.000 1.153 184 Y HN 1.080 nan 8.280 nan 0.000 0.521 185 V N 7.660 127.423 119.914 -0.252 0.000 2.588 185 V HA 0.405 4.523 4.120 -0.002 0.000 0.304 185 V C -1.197 174.671 176.094 -0.377 0.000 1.042 185 V CA -0.607 61.572 62.300 -0.202 0.000 0.877 185 V CB 1.757 33.535 31.823 -0.075 0.000 0.996 185 V HN 0.861 nan 8.190 nan 0.000 0.425 186 Q N 4.556 124.207 119.800 -0.249 0.000 2.314 186 Q HA 0.498 4.837 4.340 -0.002 0.000 0.259 186 Q C -1.091 174.845 176.000 -0.105 0.000 0.951 186 Q CA -0.839 54.842 55.803 -0.204 0.000 0.909 186 Q CB 1.556 30.248 28.738 -0.076 0.000 1.236 186 Q HN 0.774 nan 8.270 nan 0.000 0.444 187 L N 6.187 127.350 121.223 -0.101 0.000 2.483 187 L HA 0.216 4.554 4.340 -0.002 0.000 0.276 187 L C -2.039 174.805 176.870 -0.043 0.000 1.213 187 L CA -1.042 53.760 54.840 -0.064 0.000 0.843 187 L CB -0.102 41.921 42.059 -0.059 0.000 1.107 187 L HN 0.605 nan 8.230 nan 0.000 0.487 188 P HA 0.044 nan 4.420 nan 0.000 0.271 188 P C 0.828 178.116 177.300 -0.020 0.000 1.216 188 P CA -0.080 63.008 63.100 -0.020 0.000 0.771 188 P CB 0.650 32.341 31.700 -0.015 0.000 0.864 189 T N 2.017 116.561 114.554 -0.016 0.000 2.653 189 T HA -0.265 4.084 4.350 -0.002 0.000 0.268 189 T C 1.281 175.973 174.700 -0.013 0.000 1.035 189 T CA 2.519 64.610 62.100 -0.015 0.000 1.154 189 T CB -0.919 67.942 68.868 -0.011 0.000 0.862 189 T HN 0.642 nan 8.240 nan 0.000 0.441 190 D N 0.076 120.470 120.400 -0.011 0.000 2.104 190 D HA -0.189 4.450 4.640 -0.002 0.000 0.194 190 D C 2.266 178.559 176.300 -0.012 0.000 0.994 190 D CA 1.527 55.522 54.000 -0.010 0.000 0.830 190 D CB -0.850 39.946 40.800 -0.007 0.000 0.959 190 D HN 0.566 nan 8.370 nan 0.000 0.452 191 Q N -0.017 119.774 119.800 -0.014 0.000 2.135 191 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 191 Q C 2.248 178.238 176.000 -0.018 0.000 0.981 191 Q CA 1.285 57.078 55.803 -0.016 0.000 0.856 191 Q CB -0.129 28.598 28.738 -0.018 0.000 0.902 191 Q HN 0.483 nan 8.270 nan 0.000 0.425 192 I N 1.081 121.639 120.570 -0.019 0.000 2.090 192 I HA -0.314 3.855 4.170 -0.002 0.000 0.236 192 I C 2.485 178.592 176.117 -0.016 0.000 1.064 192 I CA 1.849 63.137 61.300 -0.020 0.000 1.324 192 I CB -0.513 37.474 38.000 -0.022 0.000 1.044 192 I HN 0.394 nan 8.210 nan 0.000 0.399 193 E N 0.410 120.602 120.200 -0.013 0.000 2.267 193 E HA -0.247 4.102 4.350 -0.002 0.000 0.197 193 E C 2.076 178.670 176.600 -0.010 0.000 0.998 193 E CA 1.568 57.962 56.400 -0.011 0.000 0.830 193 E CB -0.296 29.399 29.700 -0.008 0.000 0.751 193 E HN 0.389 nan 8.360 nan 0.000 0.491 194 S N 0.835 116.528 115.700 -0.011 0.000 2.345 194 S HA -0.130 4.339 4.470 -0.002 0.000 0.220 194 S C 2.142 176.735 174.600 -0.012 0.000 1.031 194 S CA 1.014 59.207 58.200 -0.011 0.000 0.996 194 S CB -0.198 62.995 63.200 -0.011 0.000 0.882 194 S HN 0.292 nan 8.310 nan 0.000 0.445 195 R N 0.205 120.697 120.500 -0.014 0.000 2.105 195 R HA -0.031 4.308 4.340 -0.002 0.000 0.239 195 R C 2.292 178.584 176.300 -0.014 0.000 1.135 195 R CA 1.680 57.771 56.100 -0.015 0.000 0.967 195 R CB -0.581 29.709 30.300 -0.017 0.000 0.861 195 R HN 0.512 nan 8.270 nan 0.000 0.442 196 I N 0.192 120.755 120.570 -0.013 0.000 2.099 196 I HA -0.377 3.792 4.170 -0.002 0.000 0.239 196 I C 2.818 178.929 176.117 -0.011 0.000 1.066 196 I CA 1.509 62.802 61.300 -0.011 0.000 1.324 196 I CB -0.402 37.592 38.000 -0.010 0.000 1.037 196 I HN 0.212 nan 8.210 nan 0.000 0.401 197 R N 1.730 122.225 120.500 -0.010 0.000 2.094 197 R HA -0.273 4.066 4.340 -0.002 0.000 0.239 197 R C 2.398 178.693 176.300 -0.010 0.000 1.137 197 R CA 2.308 58.403 56.100 -0.009 0.000 0.943 197 R CB -0.378 29.917 30.300 -0.008 0.000 0.850 197 R HN 0.296 nan 8.270 nan 0.000 0.433 198 K N 0.698 121.091 120.400 -0.010 0.000 2.074 198 K HA -0.162 4.156 4.320 -0.002 0.000 0.209 198 K C 1.954 178.547 176.600 -0.012 0.000 1.048 198 K CA 1.761 58.041 56.287 -0.011 0.000 0.926 198 K CB -0.218 32.275 32.500 -0.012 0.000 0.713 198 K HN 0.332 nan 8.250 nan 0.000 0.444 199 L N 0.134 121.350 121.223 -0.012 0.000 2.552 199 L HA 0.063 4.402 4.340 -0.002 0.000 0.227 199 L C 1.160 178.022 176.870 -0.012 0.000 1.146 199 L CA 0.641 55.473 54.840 -0.013 0.000 0.858 199 L CB -0.115 41.935 42.059 -0.014 0.000 0.969 199 L HN 0.665 nan 8.230 nan 0.000 0.451 200 G N -0.323 108.470 108.800 -0.011 0.000 2.147 200 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.244 200 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.244 200 G C -0.011 174.882 174.900 -0.012 0.000 1.005 200 G CA -0.129 44.964 45.100 -0.011 0.000 0.713 200 G HN 0.093 nan 8.290 nan 0.000 0.515 201 L N -0.394 120.822 121.223 -0.011 0.000 2.569 201 L HA 0.862 5.201 4.340 -0.002 0.000 0.247 201 L C 0.950 177.814 176.870 -0.010 0.000 1.135 201 L CA -1.034 53.798 54.840 -0.012 0.000 0.812 201 L CB 0.960 43.013 42.059 -0.011 0.000 1.431 201 L HN 0.329 nan 8.230 nan 0.000 0.499 202 I N -0.232 120.332 120.570 -0.010 0.000 2.969 202 I HA 0.556 4.724 4.170 -0.002 0.000 0.307 202 I C -1.121 174.992 176.117 -0.006 0.000 1.149 202 I CA -0.778 60.517 61.300 -0.008 0.000 1.008 202 I CB 1.758 39.752 38.000 -0.009 0.000 1.232 202 I HN 0.528 nan 8.210 nan 0.000 0.435 203 L N 0.000 121.221 121.223 -0.003 0.000 2.949 203 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 203 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 203 L CB 0.000 42.060 42.059 0.002 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502