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 2j5i_1_L DATA FIRST_RESID 4 DATA SEQUENCE YEGRWKTVKV EIEDGIAFVI LNRPEKRNAM SPTLNREMID VLETLEQDPA DATA SEQUENCE AGVLVLTGAG EAWTAGMDLK EYFREVDAGP EILQEKIRRE ASQWQWKLLR DATA SEQUENCE MYAKPTIAMV NGWCFGGGFS PLVACDLAIC ADEATFGLSE INWGIPPGNL DATA SEQUENCE VSKAMADTVG HRQSLYYIMT GKTFGGQKAA EMGLVNESVP LAQLREVTIE DATA SEQUENCE LARNLLEKNP VVLRAAKHGF KRCRELTWEQ NEDYLYAKLD QSRLLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.866 175.900 -0.057 0.000 1.272 4 Y CA 0.000 58.067 58.100 -0.056 0.000 1.940 4 Y CB 0.000 38.539 38.460 0.132 0.000 1.050 5 E N 1.358 121.609 120.200 0.085 0.000 2.480 5 E HA 0.394 4.744 4.350 0.000 0.000 0.258 5 E C 1.449 178.046 176.600 -0.005 0.000 0.984 5 E CA 1.278 57.709 56.400 0.052 0.000 0.930 5 E CB 0.081 29.797 29.700 0.026 0.000 0.936 5 E HN 0.474 nan 8.360 nan 0.000 0.466 6 G N 2.768 111.574 108.800 0.010 0.000 2.166 6 G HA2 -0.451 3.509 3.960 0.000 0.000 0.260 6 G HA3 -0.451 3.509 3.960 0.000 0.000 0.260 6 G C 1.114 175.960 174.900 -0.091 0.000 0.986 6 G CA 0.760 45.846 45.100 -0.024 0.000 0.683 6 G HN 0.572 nan 8.290 nan 0.000 0.527 7 R N -1.330 119.062 120.500 -0.180 0.000 2.119 7 R HA 0.106 4.446 4.340 0.000 0.000 0.222 7 R C 0.663 176.638 176.300 -0.542 0.000 1.088 7 R CA 0.947 56.748 56.100 -0.498 0.000 0.984 7 R CB 0.030 29.761 30.300 -0.948 0.000 0.884 7 R HN 0.442 nan 8.270 nan 0.000 0.447 8 W N -0.253 121.045 121.300 -0.002 0.000 2.799 8 W HA 0.330 4.990 4.660 0.000 0.000 0.349 8 W C 0.511 177.008 176.519 -0.038 0.000 1.100 8 W CA -0.820 56.505 57.345 -0.033 0.000 1.174 8 W CB 1.318 30.739 29.460 -0.065 0.000 1.427 8 W HN -0.125 nan 8.180 nan 0.000 0.547 9 K N -0.182 120.335 120.400 0.196 0.000 2.202 9 K HA -0.009 4.311 4.320 0.000 0.000 0.201 9 K C 1.433 178.066 176.600 0.056 0.000 1.051 9 K CA 1.386 57.725 56.287 0.088 0.000 0.977 9 K CB 0.202 32.736 32.500 0.056 0.000 0.792 9 K HN 0.464 nan 8.250 nan 0.000 0.469 10 T N -2.086 112.490 114.554 0.037 0.000 3.040 10 T HA 0.265 4.615 4.350 0.000 0.000 0.266 10 T C 0.164 174.817 174.700 -0.078 0.000 1.005 10 T CA -0.404 61.678 62.100 -0.030 0.000 0.906 10 T CB 0.346 69.177 68.868 -0.062 0.000 1.082 10 T HN -0.208 nan 8.240 nan 0.000 0.531 11 V N 0.856 120.744 119.914 -0.042 0.000 2.932 11 V HA 0.526 4.646 4.120 0.000 0.000 0.307 11 V C -1.181 174.936 176.094 0.039 0.000 1.147 11 V CA -1.197 61.034 62.300 -0.114 0.000 0.951 11 V CB 2.581 34.184 31.823 -0.367 0.000 1.031 11 V HN 0.213 nan 8.190 nan 0.000 0.426 12 K N 2.297 122.706 120.400 0.015 0.000 2.259 12 K HA 0.843 5.163 4.320 0.000 0.000 0.252 12 K C -1.507 175.132 176.600 0.066 0.000 0.936 12 K CA -0.835 55.514 56.287 0.103 0.000 0.810 12 K CB 2.767 35.314 32.500 0.079 0.000 1.143 12 K HN 0.404 nan 8.250 nan 0.000 0.427 13 V N 2.590 122.590 119.914 0.143 0.000 2.448 13 V HA 0.265 4.385 4.120 0.000 0.000 0.295 13 V C -0.757 175.442 176.094 0.175 0.000 1.025 13 V CA -0.764 61.578 62.300 0.071 0.000 0.859 13 V CB 1.494 33.232 31.823 -0.141 0.000 0.988 13 V HN 0.754 nan 8.190 nan 0.000 0.431 14 E N 5.681 125.991 120.200 0.183 0.000 2.216 14 E HA 0.577 4.927 4.350 0.000 0.000 0.260 14 E C -1.258 175.495 176.600 0.256 0.000 0.880 14 E CA -0.457 56.069 56.400 0.210 0.000 0.765 14 E CB 2.608 32.394 29.700 0.144 0.000 1.174 14 E HN 0.530 nan 8.360 nan 0.000 0.417 15 I N 2.946 123.662 120.570 0.243 0.000 2.378 15 I HA 0.264 4.434 4.170 0.000 0.000 0.291 15 I C -0.652 175.572 176.117 0.180 0.000 0.992 15 I CA -0.763 60.670 61.300 0.222 0.000 1.154 15 I CB 1.455 39.601 38.000 0.243 0.000 1.315 15 I HN 0.548 nan 8.210 nan 0.000 0.448 16 E N 4.858 125.164 120.200 0.176 0.000 2.311 16 E HA 0.315 4.665 4.350 0.000 0.000 0.281 16 E C -1.168 175.503 176.600 0.119 0.000 0.905 16 E CA -0.768 55.714 56.400 0.137 0.000 0.778 16 E CB 1.347 31.129 29.700 0.136 0.000 1.240 16 E HN 0.459 nan 8.360 nan 0.000 0.410 17 D N 2.362 122.815 120.400 0.087 0.000 2.723 17 D HA -0.212 4.428 4.640 0.000 0.000 0.236 17 D C 0.917 177.255 176.300 0.062 0.000 1.138 17 D CA 1.911 55.952 54.000 0.069 0.000 0.676 17 D CB -1.143 39.699 40.800 0.069 0.000 1.069 17 D HN 1.235 nan 8.370 nan 0.000 0.430 18 G N -0.666 108.173 108.800 0.065 0.000 2.205 18 G HA2 -0.339 3.621 3.960 0.000 0.000 0.261 18 G HA3 -0.339 3.621 3.960 0.000 0.000 0.261 18 G C 0.409 175.333 174.900 0.040 0.000 0.980 18 G CA 0.344 45.475 45.100 0.052 0.000 0.632 18 G HN 0.533 nan 8.290 nan 0.000 0.533 19 I N 1.729 122.326 120.570 0.044 0.000 2.297 19 I HA 0.578 4.748 4.170 0.000 0.000 0.291 19 I C 0.674 176.785 176.117 -0.009 0.000 1.033 19 I CA -0.322 60.960 61.300 -0.030 0.000 1.253 19 I CB 1.663 39.628 38.000 -0.058 0.000 1.396 19 I HN 0.240 nan 8.210 nan 0.000 0.476 20 A N 7.434 130.217 122.820 -0.061 0.000 2.260 20 A HA 0.571 4.891 4.320 0.000 0.000 0.312 20 A C -0.679 176.844 177.584 -0.102 0.000 1.321 20 A CA -0.274 51.762 52.037 -0.002 0.000 0.928 20 A CB -0.186 18.823 19.000 0.014 0.000 1.158 20 A HN 0.551 nan 8.150 nan 0.000 0.542 21 F N 2.376 122.340 119.950 0.024 0.000 2.424 21 F HA 0.361 4.888 4.527 0.000 0.000 0.356 21 F C 0.330 176.113 175.800 -0.028 0.000 1.110 21 F CA 0.117 58.124 58.000 0.012 0.000 1.161 21 F CB 1.609 40.626 39.000 0.027 0.000 1.115 21 F HN 0.260 nan 8.300 nan 0.000 0.507 22 V N 6.452 126.410 119.914 0.072 0.000 2.328 22 V HA 0.346 4.466 4.120 0.000 0.000 0.278 22 V C -0.032 176.043 176.094 -0.031 0.000 1.021 22 V CA -0.607 61.662 62.300 -0.051 0.000 0.838 22 V CB 1.039 32.767 31.823 -0.159 0.000 0.999 22 V HN 0.482 nan 8.190 nan 0.000 0.447 23 I N 6.028 126.574 120.570 -0.041 0.000 2.354 23 I HA 0.366 4.536 4.170 0.000 0.000 0.286 23 I C -0.051 175.999 176.117 -0.112 0.000 1.007 23 I CA -0.338 60.941 61.300 -0.035 0.000 1.167 23 I CB 1.355 39.365 38.000 0.017 0.000 1.320 23 I HN 0.358 nan 8.210 nan 0.000 0.458 24 L N 6.226 127.346 121.223 -0.172 0.000 2.453 24 L HA 0.187 4.527 4.340 0.000 0.000 0.272 24 L C 0.653 177.455 176.870 -0.113 0.000 1.182 24 L CA 0.289 55.010 54.840 -0.200 0.000 0.858 24 L CB 0.113 42.014 42.059 -0.262 0.000 1.120 24 L HN 0.718 nan 8.230 nan 0.000 0.474 25 N N 3.151 121.796 118.700 -0.091 0.000 2.687 25 N HA 0.239 4.980 4.740 0.000 0.000 0.275 25 N C -0.667 174.826 175.510 -0.030 0.000 1.789 25 N CA -0.366 52.658 53.050 -0.043 0.000 0.806 25 N CB 0.439 38.911 38.487 -0.024 0.000 1.256 25 N HN 0.617 nan 8.380 nan 0.000 0.500 26 R N 1.267 121.750 120.500 -0.028 0.000 2.782 26 R HA 0.238 4.578 4.340 0.000 0.000 0.293 26 R C -1.924 174.372 176.300 -0.006 0.000 1.333 26 R CA -1.190 54.902 56.100 -0.014 0.000 1.479 26 R CB 1.116 31.408 30.300 -0.014 0.000 1.306 26 R HN 0.316 nan 8.270 nan 0.000 0.654 27 P HA -0.143 nan 4.420 nan 0.000 0.222 27 P C 0.208 177.513 177.300 0.008 0.000 1.147 27 P CA 1.171 64.279 63.100 0.013 0.000 0.790 27 P CB 0.480 32.191 31.700 0.020 0.000 0.780 28 E N 0.784 120.983 120.200 -0.001 0.000 2.160 28 E HA -0.144 4.206 4.350 0.000 0.000 0.195 28 E C 1.222 177.809 176.600 -0.022 0.000 0.991 28 E CA 1.256 57.650 56.400 -0.009 0.000 0.810 28 E CB -0.693 29.002 29.700 -0.009 0.000 0.742 28 E HN 0.284 nan 8.360 nan 0.000 0.466 29 K N 0.164 120.552 120.400 -0.019 0.000 2.726 29 K HA 0.264 4.584 4.320 0.000 0.000 0.209 29 K C -0.662 175.921 176.600 -0.029 0.000 1.082 29 K CA -0.310 55.959 56.287 -0.029 0.000 1.081 29 K CB 0.501 32.992 32.500 -0.015 0.000 0.830 29 K HN -0.084 nan 8.250 nan 0.000 0.470 30 R N 1.245 121.730 120.500 -0.024 0.000 3.502 30 R HA -0.230 4.110 4.340 0.000 0.000 0.266 30 R C -0.751 175.565 176.300 0.027 0.000 1.077 30 R CA 0.707 56.807 56.100 -0.000 0.000 0.718 30 R CB -2.270 27.985 30.300 -0.075 0.000 1.120 30 R HN 0.544 nan 8.270 nan 0.000 0.457 31 N N -2.839 115.866 118.700 0.009 0.000 2.725 31 N HA -0.208 4.532 4.740 0.000 0.000 0.249 31 N C 0.188 175.702 175.510 0.005 0.000 1.103 31 N CA 1.391 54.433 53.050 -0.012 0.000 0.707 31 N CB -1.165 37.296 38.487 -0.044 0.000 1.043 31 N HN 0.668 nan 8.380 nan 0.000 0.553 32 A N 0.129 122.963 122.820 0.023 0.000 2.498 32 A HA 0.313 4.633 4.320 0.000 0.000 0.239 32 A C 0.986 178.614 177.584 0.073 0.000 1.068 32 A CA 0.143 52.209 52.037 0.049 0.000 0.766 32 A CB 0.196 19.218 19.000 0.038 0.000 1.003 32 A HN 0.307 nan 8.150 nan 0.000 0.497 33 M N 3.713 123.383 119.600 0.117 0.000 2.201 33 M HA 0.180 4.660 4.480 0.000 0.000 0.345 33 M C 0.569 177.042 176.300 0.288 0.000 1.352 33 M CA 0.000 55.415 55.300 0.191 0.000 1.218 33 M CB 0.170 32.937 32.600 0.279 0.000 1.512 33 M HN 0.810 nan 8.290 nan 0.000 0.447 34 S N 2.800 118.631 115.700 0.218 0.000 2.693 34 S HA 0.486 4.956 4.470 0.000 0.000 0.276 34 S C -2.125 172.553 174.600 0.131 0.000 1.192 34 S CA -1.353 56.984 58.200 0.229 0.000 0.994 34 S CB 0.896 64.156 63.200 0.100 0.000 1.012 34 S HN 0.334 nan 8.310 nan 0.000 0.550 35 P HA -0.053 nan 4.420 nan 0.000 0.218 35 P C 1.359 178.624 177.300 -0.059 0.000 1.148 35 P CA 1.347 64.353 63.100 -0.155 0.000 0.822 35 P CB -0.295 31.233 31.700 -0.287 0.000 0.784 36 T N -0.181 114.348 114.554 -0.041 0.000 2.708 36 T HA -0.148 4.202 4.350 0.000 0.000 0.266 36 T C 1.717 176.385 174.700 -0.054 0.000 1.037 36 T CA 1.012 63.093 62.100 -0.032 0.000 1.146 36 T CB -0.974 67.884 68.868 -0.017 0.000 0.865 36 T HN 0.082 nan 8.240 nan 0.000 0.435 37 L N 1.223 122.414 121.223 -0.054 0.000 2.046 37 L HA -0.154 4.186 4.340 0.000 0.000 0.208 37 L C 2.263 178.991 176.870 -0.237 0.000 1.077 37 L CA 1.401 56.156 54.840 -0.142 0.000 0.747 37 L CB -0.387 41.609 42.059 -0.106 0.000 0.896 37 L HN 0.159 nan 8.230 nan 0.000 0.432 38 N N 0.417 119.090 118.700 -0.044 0.000 2.069 38 N HA -0.210 4.530 4.740 0.000 0.000 0.191 38 N C 1.865 177.330 175.510 -0.074 0.000 1.031 38 N CA 1.657 54.743 53.050 0.060 0.000 0.852 38 N CB -0.357 38.294 38.487 0.273 0.000 1.018 38 N HN 0.404 nan 8.380 nan 0.000 0.423 39 R N 0.981 121.444 120.500 -0.061 0.000 2.092 39 R HA -0.008 4.332 4.340 0.000 0.000 0.231 39 R C 1.975 178.202 176.300 -0.123 0.000 1.119 39 R CA 0.938 57.004 56.100 -0.057 0.000 0.970 39 R CB -0.148 30.138 30.300 -0.024 0.000 0.864 39 R HN 0.443 nan 8.270 nan 0.000 0.440 40 E N 0.079 120.167 120.200 -0.186 0.000 2.110 40 E HA -0.142 4.209 4.350 0.000 0.000 0.193 40 E C 1.975 178.222 176.600 -0.587 0.000 0.988 40 E CA 0.886 57.106 56.400 -0.301 0.000 0.804 40 E CB 0.054 29.603 29.700 -0.252 0.000 0.745 40 E HN 0.206 nan 8.360 nan 0.000 0.458 41 M N 0.209 119.401 119.600 -0.680 0.000 2.254 41 M HA -0.063 4.417 4.480 0.000 0.000 0.265 41 M C 2.238 178.248 176.300 -0.483 0.000 1.066 41 M CA 1.000 55.779 55.300 -0.868 0.000 1.123 41 M CB -0.498 31.076 32.600 -1.710 0.000 1.388 41 M HN 0.148 nan 8.290 nan 0.000 0.425 42 I N 0.318 120.730 120.570 -0.263 0.000 2.127 42 I HA -0.329 3.841 4.170 0.000 0.000 0.241 42 I C 2.201 178.266 176.117 -0.087 0.000 1.075 42 I CA 1.619 62.878 61.300 -0.069 0.000 1.334 42 I CB -0.510 37.489 38.000 -0.001 0.000 1.040 42 I HN 0.240 nan 8.210 nan 0.000 0.405 43 D N 0.563 120.898 120.400 -0.109 0.000 2.117 43 D HA -0.146 4.494 4.640 0.000 0.000 0.197 43 D C 2.184 178.429 176.300 -0.091 0.000 0.987 43 D CA 1.151 55.151 54.000 -0.001 0.000 0.829 43 D CB 0.015 40.911 40.800 0.160 0.000 0.961 43 D HN 0.073 nan 8.370 nan 0.000 0.460 44 V N 0.561 120.182 119.914 -0.488 0.000 2.252 44 V HA -0.262 3.858 4.120 0.000 0.000 0.249 44 V C 2.721 178.648 176.094 -0.278 0.000 1.056 44 V CA 1.539 63.436 62.300 -0.671 0.000 1.022 44 V CB -0.558 30.664 31.823 -1.002 0.000 0.641 44 V HN 0.318 nan 8.190 nan 0.000 0.445 45 L N -0.587 120.518 121.223 -0.197 0.000 2.056 45 L HA -0.180 4.160 4.340 0.000 0.000 0.207 45 L C 2.580 179.558 176.870 0.180 0.000 1.078 45 L CA 1.663 56.492 54.840 -0.018 0.000 0.749 45 L CB -0.657 41.382 42.059 -0.034 0.000 0.901 45 L HN 0.399 nan 8.230 nan 0.000 0.433 46 E N -0.467 119.799 120.200 0.110 0.000 2.072 46 E HA -0.166 4.184 4.350 0.000 0.000 0.191 46 E C 2.110 178.791 176.600 0.134 0.000 0.985 46 E CA 1.724 58.199 56.400 0.126 0.000 0.801 46 E CB -0.064 29.691 29.700 0.091 0.000 0.750 46 E HN 0.440 nan 8.360 nan 0.000 0.452 47 T N 1.478 116.119 114.554 0.145 0.000 2.737 47 T HA -0.086 4.264 4.350 0.000 0.000 0.265 47 T C 1.948 176.768 174.700 0.201 0.000 1.038 47 T CA 0.740 62.963 62.100 0.205 0.000 1.144 47 T CB -0.174 68.895 68.868 0.334 0.000 0.866 47 T HN 0.076 nan 8.240 nan 0.000 0.434 48 L N 0.874 122.189 121.223 0.152 0.000 2.191 48 L HA -0.061 4.279 4.340 0.000 0.000 0.212 48 L C 2.762 179.739 176.870 0.177 0.000 1.103 48 L CA 1.135 56.071 54.840 0.159 0.000 0.769 48 L CB -0.484 41.630 42.059 0.091 0.000 0.908 48 L HN 0.376 nan 8.230 nan 0.000 0.438 49 E N 0.004 120.309 120.200 0.174 0.000 2.118 49 E HA -0.236 4.114 4.350 0.000 0.000 0.195 49 E C 1.555 178.166 176.600 0.019 0.000 0.992 49 E CA 1.043 57.458 56.400 0.025 0.000 0.804 49 E CB 0.243 29.927 29.700 -0.028 0.000 0.741 49 E HN 0.442 nan 8.360 nan 0.000 0.458 50 Q N 0.572 120.413 119.800 0.068 0.000 2.247 50 Q HA 0.052 4.393 4.340 0.000 0.000 0.204 50 Q C -0.543 175.506 176.000 0.082 0.000 0.872 50 Q CA 0.139 55.978 55.803 0.060 0.000 0.951 50 Q CB 0.575 29.350 28.738 0.063 0.000 1.099 50 Q HN 0.126 nan 8.270 nan 0.000 0.501 51 D N 2.028 122.497 120.400 0.116 0.000 2.347 51 D HA 0.098 4.738 4.640 0.000 0.000 0.235 51 D C -1.532 174.827 176.300 0.099 0.000 1.149 51 D CA -2.067 52.014 54.000 0.136 0.000 0.850 51 D CB 1.514 42.457 40.800 0.238 0.000 1.061 51 D HN -0.073 nan 8.370 nan 0.000 0.487 52 P HA -0.065 nan 4.420 nan 0.000 0.228 52 P C 0.751 178.085 177.300 0.057 0.000 1.151 52 P CA 0.431 63.562 63.100 0.051 0.000 0.770 52 P CB 0.289 32.010 31.700 0.036 0.000 0.786 53 A N -0.311 122.556 122.820 0.079 0.000 2.169 53 A HA 0.377 4.697 4.320 0.000 0.000 0.212 53 A C 1.433 179.074 177.584 0.094 0.000 1.153 53 A CA 0.429 52.516 52.037 0.083 0.000 0.756 53 A CB -0.526 18.532 19.000 0.095 0.000 0.813 53 A HN 0.257 nan 8.150 nan 0.000 0.471 54 A N -0.348 122.533 122.820 0.102 0.000 2.249 54 A HA 0.567 4.887 4.320 0.000 0.000 0.314 54 A C 1.050 178.675 177.584 0.068 0.000 1.290 54 A CA 0.087 52.181 52.037 0.096 0.000 0.893 54 A CB 0.520 19.593 19.000 0.122 0.000 1.165 54 A HN 0.499 nan 8.150 nan 0.000 0.530 55 G N 1.263 110.093 108.800 0.049 0.000 2.743 55 G HA2 0.411 4.371 3.960 0.000 0.000 0.206 55 G HA3 0.411 4.371 3.960 0.000 0.000 0.206 55 G C 0.063 174.984 174.900 0.034 0.000 1.115 55 G CA 0.462 45.583 45.100 0.034 0.000 0.782 55 G HN 0.724 nan 8.290 nan 0.000 0.524 56 V N 0.859 120.787 119.914 0.024 0.000 2.888 56 V HA 0.513 4.633 4.120 0.000 0.000 0.309 56 V C -1.283 174.797 176.094 -0.024 0.000 1.114 56 V CA -0.821 61.484 62.300 0.008 0.000 0.940 56 V CB 2.256 34.060 31.823 -0.031 0.000 1.021 56 V HN 0.024 nan 8.190 nan 0.000 0.426 57 L N 3.969 125.187 121.223 -0.009 0.000 2.317 57 L HA 0.691 5.031 4.340 0.000 0.000 0.281 57 L C -0.285 176.507 176.870 -0.129 0.000 1.024 57 L CA -0.185 54.612 54.840 -0.071 0.000 0.810 57 L CB 1.924 43.950 42.059 -0.056 0.000 1.240 57 L HN 0.451 nan 8.230 nan 0.000 0.427 58 V N 4.406 124.178 119.914 -0.236 0.000 2.409 58 V HA 0.426 4.546 4.120 0.000 0.000 0.291 58 V C -0.537 175.536 176.094 -0.034 0.000 1.020 58 V CA -0.679 61.493 62.300 -0.214 0.000 0.848 58 V CB 1.766 33.241 31.823 -0.580 0.000 0.990 58 V HN 0.501 nan 8.190 nan 0.000 0.430 59 L N 5.271 126.557 121.223 0.106 0.000 2.272 59 L HA 0.836 5.176 4.340 0.000 0.000 0.289 59 L C -0.044 177.050 176.870 0.373 0.000 1.032 59 L CA 1.040 55.987 54.840 0.178 0.000 0.810 59 L CB 1.532 43.725 42.059 0.224 0.000 1.205 59 L HN 0.796 nan 8.230 nan 0.000 0.422 60 T N 2.595 117.278 114.554 0.215 0.000 2.787 60 T HA 0.810 5.160 4.350 0.000 0.000 0.297 60 T C -0.749 173.943 174.700 -0.014 0.000 1.221 60 T CA -0.178 62.091 62.100 0.282 0.000 1.006 60 T CB 1.410 70.488 68.868 0.350 0.000 1.328 60 T HN 0.806 nan 8.240 nan 0.000 0.509 61 G N 0.543 109.373 108.800 0.050 0.000 2.448 61 G HA2 0.678 4.638 3.960 0.000 0.000 0.324 61 G HA3 0.678 4.638 3.960 0.000 0.000 0.324 61 G C -0.470 174.452 174.900 0.036 0.000 1.203 61 G CA -0.310 44.771 45.100 -0.032 0.000 0.954 61 G HN 0.935 nan 8.290 nan 0.000 0.480 62 A N 0.591 123.415 122.820 0.006 0.000 2.425 62 A HA 0.745 5.065 4.320 0.000 0.000 0.249 62 A C 1.315 178.924 177.584 0.042 0.000 1.084 62 A CA 1.137 53.186 52.037 0.019 0.000 0.781 62 A CB -0.166 18.836 19.000 0.004 0.000 1.019 62 A HN 2.679 nan 8.150 nan 0.000 0.490 63 G N 1.695 110.522 108.800 0.045 0.000 2.512 63 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 63 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 63 G C 0.553 175.507 174.900 0.089 0.000 1.199 63 G CA 0.592 45.729 45.100 0.061 0.000 0.941 63 G HN 0.773 nan 8.290 nan 0.000 0.569 64 E N 0.572 120.854 120.200 0.137 0.000 2.299 64 E HA 0.410 4.760 4.350 0.000 0.000 0.193 64 E C 1.508 178.254 176.600 0.243 0.000 0.998 64 E CA 0.609 57.116 56.400 0.178 0.000 0.851 64 E CB 0.094 29.970 29.700 0.294 0.000 0.795 64 E HN 0.836 nan 8.360 nan 0.000 0.492 65 A N -0.185 122.824 122.820 0.316 0.000 2.295 65 A HA 0.212 4.532 4.320 0.000 0.000 0.318 65 A C -0.228 177.518 177.584 0.271 0.000 1.134 65 A CA -0.561 51.713 52.037 0.395 0.000 0.827 65 A CB 0.468 19.683 19.000 0.357 0.000 1.136 65 A HN 0.327 nan 8.150 nan 0.000 0.493 66 W N 1.737 123.095 121.300 0.096 0.000 2.484 66 W HA 0.199 4.859 4.660 0.000 0.000 0.320 66 W C 0.845 177.432 176.519 0.114 0.000 1.159 66 W CA 2.176 59.559 57.345 0.064 0.000 1.352 66 W CB -0.053 29.405 29.460 -0.004 0.000 1.185 66 W HN 0.677 nan 8.180 nan 0.000 0.470 67 T N -1.306 113.412 114.554 0.272 0.000 3.041 67 T HA 0.486 4.836 4.350 0.000 0.000 0.321 67 T C 0.004 174.885 174.700 0.302 0.000 1.184 67 T CA -0.155 62.032 62.100 0.145 0.000 1.050 67 T CB 1.145 69.996 68.868 -0.027 0.000 1.159 67 T HN 0.190 nan 8.240 nan 0.000 0.469 68 A N 2.414 125.355 122.820 0.201 0.000 2.238 68 A HA 0.666 4.987 4.320 0.000 0.000 0.208 68 A C 1.457 179.179 177.584 0.230 0.000 1.177 68 A CA 1.162 53.311 52.037 0.186 0.000 0.804 68 A CB -1.111 17.877 19.000 -0.019 0.000 0.823 68 A HN 2.025 nan 8.150 nan 0.000 0.482 69 G N -0.840 108.091 108.800 0.217 0.000 2.416 69 G HA2 -0.035 3.925 3.960 0.000 0.000 0.203 69 G HA3 -0.035 3.925 3.960 0.000 0.000 0.203 69 G C 0.015 174.974 174.900 0.099 0.000 1.227 69 G CA -0.245 44.973 45.100 0.196 0.000 1.041 69 G HN 1.062 nan 8.290 nan 0.000 0.546 70 M N 1.217 120.831 119.600 0.023 0.000 2.228 70 M HA 0.463 4.943 4.480 0.000 0.000 0.351 70 M C -0.173 176.066 176.300 -0.102 0.000 1.233 70 M CA -0.256 54.958 55.300 -0.144 0.000 1.129 70 M CB 0.845 33.207 32.600 -0.397 0.000 1.604 70 M HN 0.560 nan 8.290 nan 0.000 0.457 71 D N 4.701 125.079 120.400 -0.038 0.000 2.336 71 D HA 0.065 4.705 4.640 0.000 0.000 0.249 71 D C 0.604 176.977 176.300 0.122 0.000 1.213 71 D CA -0.215 53.836 54.000 0.086 0.000 0.870 71 D CB 0.835 41.736 40.800 0.168 0.000 1.076 71 D HN 0.641 nan 8.370 nan 0.000 0.483 72 L N 4.765 126.054 121.223 0.110 0.000 2.007 72 L HA -0.101 4.239 4.340 0.000 0.000 0.205 72 L C 2.347 179.405 176.870 0.314 0.000 1.073 72 L CA 1.434 56.425 54.840 0.252 0.000 0.744 72 L CB -1.260 40.898 42.059 0.166 0.000 0.898 72 L HN 0.469 nan 8.230 nan 0.000 0.435 73 K N 0.079 120.575 120.400 0.161 0.000 2.015 73 K HA -0.229 4.091 4.320 0.000 0.000 0.220 73 K C 1.949 178.646 176.600 0.161 0.000 1.055 73 K CA 1.896 58.261 56.287 0.129 0.000 0.951 73 K CB -0.097 32.437 32.500 0.056 0.000 0.725 73 K HN 0.249 nan 8.250 nan 0.000 0.449 74 E N -0.441 119.849 120.200 0.151 0.000 2.051 74 E HA -0.214 4.136 4.350 0.000 0.000 0.192 74 E C 2.219 178.894 176.600 0.124 0.000 0.991 74 E CA 1.561 58.036 56.400 0.124 0.000 0.799 74 E CB -0.525 29.240 29.700 0.108 0.000 0.748 74 E HN 0.449 nan 8.360 nan 0.000 0.449 75 Y N 0.278 120.574 120.300 -0.006 0.000 1.993 75 Y HA -0.272 4.278 4.550 0.000 0.000 0.267 75 Y C 2.398 178.197 175.900 -0.169 0.000 1.155 75 Y CA 1.789 59.809 58.100 -0.134 0.000 1.105 75 Y CB -0.615 37.691 38.460 -0.256 0.000 0.960 75 Y HN -0.006 nan 8.280 nan 0.000 0.486 76 F N -0.768 119.290 119.950 0.180 0.000 2.407 76 F HA -0.096 4.431 4.527 0.000 0.000 0.299 76 F C 2.415 178.245 175.800 0.049 0.000 1.097 76 F CA 1.027 59.083 58.000 0.095 0.000 1.422 76 F CB -0.446 38.596 39.000 0.070 0.000 1.067 76 F HN -0.051 nan 8.300 nan 0.000 0.539 77 R N 1.207 121.824 120.500 0.195 0.000 2.109 77 R HA -0.202 4.138 4.340 0.000 0.000 0.227 77 R C 2.074 178.401 176.300 0.045 0.000 1.132 77 R CA 2.270 58.429 56.100 0.098 0.000 0.907 77 R CB -0.554 29.789 30.300 0.072 0.000 0.825 77 R HN 0.256 nan 8.270 nan 0.000 0.432 78 E N -0.116 120.083 120.200 -0.001 0.000 2.086 78 E HA -0.212 4.138 4.350 0.000 0.000 0.200 78 E C 2.074 178.649 176.600 -0.041 0.000 1.012 78 E CA 1.860 58.232 56.400 -0.046 0.000 0.812 78 E CB -0.150 29.480 29.700 -0.116 0.000 0.743 78 E HN 0.252 nan 8.360 nan 0.000 0.453 79 V N 2.133 122.021 119.914 -0.044 0.000 2.295 79 V HA -0.257 3.863 4.120 0.000 0.000 0.246 79 V C 1.894 178.002 176.094 0.024 0.000 1.049 79 V CA 2.034 64.319 62.300 -0.025 0.000 1.024 79 V CB -0.513 31.288 31.823 -0.036 0.000 0.648 79 V HN 0.189 nan 8.190 nan 0.000 0.447 80 D N 0.747 121.183 120.400 0.061 0.000 2.133 80 D HA -0.150 4.490 4.640 0.000 0.000 0.195 80 D C 1.854 178.175 176.300 0.035 0.000 0.997 80 D CA 1.831 55.869 54.000 0.064 0.000 0.840 80 D CB -0.216 40.634 40.800 0.082 0.000 0.947 80 D HN 0.499 nan 8.370 nan 0.000 0.452 81 A N 0.344 123.177 122.820 0.022 0.000 2.327 81 A HA 0.459 4.779 4.320 0.000 0.000 0.228 81 A C 0.966 178.552 177.584 0.004 0.000 1.275 81 A CA 0.457 52.501 52.037 0.011 0.000 0.875 81 A CB -0.132 18.872 19.000 0.007 0.000 0.925 81 A HN 0.197 nan 8.150 nan 0.000 0.493 82 G N -0.361 108.441 108.800 0.004 0.000 2.658 82 G HA2 0.600 4.560 3.960 0.000 0.000 0.292 82 G HA3 0.600 4.560 3.960 0.000 0.000 0.292 82 G C -2.966 171.937 174.900 0.006 0.000 1.320 82 G CA -1.420 43.680 45.100 -0.000 0.000 0.933 82 G HN 0.064 nan 8.290 nan 0.000 0.476 83 P HA 0.087 nan 4.420 nan 0.000 0.271 83 P C 0.711 178.016 177.300 0.008 0.000 1.244 83 P CA -0.330 62.774 63.100 0.007 0.000 0.793 83 P CB 1.154 32.857 31.700 0.005 0.000 0.984 84 E N 0.747 120.954 120.200 0.012 0.000 2.097 84 E HA -0.200 4.150 4.350 0.000 0.000 0.196 84 E C 1.697 178.303 176.600 0.009 0.000 1.000 84 E CA 1.331 57.740 56.400 0.015 0.000 0.804 84 E CB -0.322 29.388 29.700 0.018 0.000 0.740 84 E HN 0.473 nan 8.360 nan 0.000 0.454 85 I N 0.637 121.210 120.570 0.006 0.000 2.567 85 I HA -0.256 3.914 4.170 0.000 0.000 0.257 85 I C 2.442 178.555 176.117 -0.005 0.000 1.184 85 I CA 0.308 61.610 61.300 0.003 0.000 1.451 85 I CB -0.028 37.973 38.000 0.003 0.000 1.089 85 I HN 0.139 nan 8.210 nan 0.000 0.441 86 L N 0.464 121.681 121.223 -0.010 0.000 2.127 86 L HA -0.294 4.046 4.340 0.000 0.000 0.211 86 L C 2.395 179.244 176.870 -0.034 0.000 1.089 86 L CA 1.947 56.772 54.840 -0.025 0.000 0.757 86 L CB -0.650 41.391 42.059 -0.029 0.000 0.899 86 L HN 0.349 nan 8.230 nan 0.000 0.434 87 Q N -0.990 118.797 119.800 -0.023 0.000 2.124 87 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 87 Q C 1.978 177.972 176.000 -0.010 0.000 0.977 87 Q CA 1.567 57.356 55.803 -0.023 0.000 0.850 87 Q CB 0.018 28.754 28.738 -0.003 0.000 0.901 87 Q HN 0.500 nan 8.270 nan 0.000 0.429 88 E N 0.833 121.032 120.200 -0.002 0.000 2.049 88 E HA -0.246 4.104 4.350 0.000 0.000 0.198 88 E C 1.765 178.364 176.600 -0.001 0.000 1.007 88 E CA 1.343 57.747 56.400 0.006 0.000 0.809 88 E CB -0.273 29.431 29.700 0.006 0.000 0.749 88 E HN 0.360 nan 8.360 nan 0.000 0.450 89 K N 0.504 120.896 120.400 -0.014 0.000 2.032 89 K HA -0.120 4.200 4.320 0.000 0.000 0.209 89 K C 2.326 178.906 176.600 -0.034 0.000 1.048 89 K CA 1.167 57.441 56.287 -0.023 0.000 0.927 89 K CB -0.175 32.308 32.500 -0.029 0.000 0.712 89 K HN 0.054 nan 8.250 nan 0.000 0.441 90 I N 0.448 120.982 120.570 -0.060 0.000 2.252 90 I HA -0.257 3.913 4.170 0.000 0.000 0.245 90 I C 2.475 178.580 176.117 -0.021 0.000 1.102 90 I CA 1.145 62.381 61.300 -0.107 0.000 1.385 90 I CB -0.202 37.663 38.000 -0.226 0.000 1.064 90 I HN 0.165 nan 8.210 nan 0.000 0.414 91 R N 0.345 120.860 120.500 0.024 0.000 2.081 91 R HA -0.173 4.167 4.340 0.000 0.000 0.235 91 R C 2.437 178.769 176.300 0.053 0.000 1.131 91 R CA 1.334 57.480 56.100 0.078 0.000 0.960 91 R CB -0.376 29.969 30.300 0.076 0.000 0.856 91 R HN 0.270 nan 8.270 nan 0.000 0.436 92 R N 1.454 121.966 120.500 0.020 0.000 2.083 92 R HA -0.177 4.163 4.340 0.000 0.000 0.237 92 R C 1.737 178.020 176.300 -0.028 0.000 1.137 92 R CA 1.870 57.964 56.100 -0.010 0.000 0.951 92 R CB -0.016 30.276 30.300 -0.012 0.000 0.851 92 R HN 0.274 nan 8.270 nan 0.000 0.434 93 E N -0.181 120.020 120.200 0.001 0.000 2.110 93 E HA -0.179 4.172 4.350 0.000 0.000 0.193 93 E C 1.961 178.619 176.600 0.096 0.000 0.988 93 E CA 1.086 57.507 56.400 0.035 0.000 0.804 93 E CB -0.110 29.607 29.700 0.029 0.000 0.745 93 E HN 0.504 nan 8.360 nan 0.000 0.458 94 A N 0.977 123.852 122.820 0.091 0.000 1.858 94 A HA -0.205 4.116 4.320 0.000 0.000 0.216 94 A C 2.371 179.860 177.584 -0.158 0.000 1.190 94 A CA 1.801 53.888 52.037 0.084 0.000 0.617 94 A CB -0.616 18.485 19.000 0.168 0.000 0.827 94 A HN 0.131 nan 8.150 nan 0.000 0.443 95 S N -0.834 114.782 115.700 -0.140 0.000 2.368 95 S HA -0.199 4.271 4.470 0.000 0.000 0.225 95 S C 2.129 176.292 174.600 -0.729 0.000 1.030 95 S CA 1.583 59.520 58.200 -0.438 0.000 0.999 95 S CB -0.351 62.685 63.200 -0.274 0.000 0.844 95 S HN 0.628 nan 8.310 nan 0.000 0.459 96 Q N 1.185 120.757 119.800 -0.381 0.000 2.062 96 Q HA -0.178 4.162 4.340 0.000 0.000 0.209 96 Q C 1.921 177.814 176.000 -0.179 0.000 0.996 96 Q CA 2.331 57.974 55.803 -0.267 0.000 0.859 96 Q CB -0.489 28.195 28.738 -0.090 0.000 0.920 96 Q HN 0.861 nan 8.270 nan 0.000 0.415 97 W N -0.581 120.599 121.300 -0.199 0.000 2.576 97 W HA 0.044 4.704 4.660 0.000 0.000 0.275 97 W C 1.263 177.704 176.519 -0.130 0.000 1.241 97 W CA 0.652 57.901 57.345 -0.159 0.000 1.328 97 W CB -0.495 28.880 29.460 -0.142 0.000 1.092 97 W HN 0.207 nan 8.180 nan 0.000 0.586 98 Q N -0.087 119.090 119.800 -1.038 0.000 2.224 98 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 98 Q C 1.861 177.715 176.000 -0.243 0.000 0.970 98 Q CA 2.538 57.733 55.803 -1.015 0.000 0.865 98 Q CB -0.266 27.978 28.738 -0.824 0.000 0.922 98 Q HN 0.658 nan 8.270 nan 0.000 0.445 99 W N -2.466 118.698 121.300 -0.228 0.000 2.948 99 W HA 0.264 4.924 4.660 0.000 0.000 0.171 99 W C 0.984 177.479 176.519 -0.041 0.000 0.925 99 W CA -0.285 56.999 57.345 -0.101 0.000 1.263 99 W CB -0.193 29.215 29.460 -0.087 0.000 0.657 99 W HN -0.168 nan 8.180 nan 0.000 0.809 100 K N 1.613 121.513 120.400 -0.834 0.000 2.026 100 K HA -0.033 4.287 4.320 0.000 0.000 0.208 100 K C 2.127 178.628 176.600 -0.165 0.000 1.048 100 K CA 1.996 57.949 56.287 -0.556 0.000 0.929 100 K CB -0.169 31.909 32.500 -0.703 0.000 0.713 100 K HN 0.106 nan 8.250 nan 0.000 0.439 101 L N 0.282 121.438 121.223 -0.112 0.000 2.131 101 L HA -0.109 4.231 4.340 0.000 0.000 0.206 101 L C 2.310 179.276 176.870 0.160 0.000 1.087 101 L CA 0.289 55.167 54.840 0.064 0.000 0.767 101 L CB -0.161 41.958 42.059 0.101 0.000 0.917 101 L HN 0.133 nan 8.230 nan 0.000 0.441 102 L N -0.076 121.193 121.223 0.078 0.000 2.162 102 L HA -0.069 4.271 4.340 0.000 0.000 0.205 102 L C 2.634 179.601 176.870 0.161 0.000 1.086 102 L CA 1.444 56.330 54.840 0.078 0.000 0.778 102 L CB -0.566 41.513 42.059 0.033 0.000 0.928 102 L HN 0.087 nan 8.230 nan 0.000 0.446 103 R N -0.863 119.738 120.500 0.168 0.000 2.081 103 R HA -0.081 4.259 4.340 0.000 0.000 0.235 103 R C 0.720 177.106 176.300 0.143 0.000 1.131 103 R CA 1.278 57.482 56.100 0.174 0.000 0.960 103 R CB -0.011 30.415 30.300 0.210 0.000 0.856 103 R HN 0.234 nan 8.270 nan 0.000 0.436 104 M N 0.836 120.481 119.600 0.074 0.000 2.989 104 M HA 0.106 4.586 4.480 0.000 0.000 0.307 104 M C -1.018 175.342 176.300 0.101 0.000 1.224 104 M CA -0.561 54.644 55.300 -0.159 0.000 0.984 104 M CB -0.154 32.206 32.600 -0.399 0.000 1.264 104 M HN 0.058 nan 8.290 nan 0.000 0.525 105 Y N 0.363 120.758 120.300 0.160 0.000 2.480 105 Y HA 0.176 4.726 4.550 0.000 0.000 0.338 105 Y C 1.477 177.547 175.900 0.283 0.000 1.220 105 Y CA 0.219 58.424 58.100 0.175 0.000 1.430 105 Y CB 1.133 39.671 38.460 0.130 0.000 1.311 105 Y HN 0.509 nan 8.280 nan 0.000 0.575 106 A N 5.100 127.739 122.820 -0.302 0.000 2.067 106 A HA -0.035 4.285 4.320 0.000 0.000 0.219 106 A C 0.561 178.044 177.584 -0.167 0.000 1.158 106 A CA 0.997 52.926 52.037 -0.179 0.000 0.661 106 A CB -0.247 18.603 19.000 -0.250 0.000 0.801 106 A HN 0.689 nan 8.150 nan 0.000 0.452 107 K N 0.107 120.406 120.400 -0.169 0.000 2.156 107 K HA 0.425 4.745 4.320 0.000 0.000 0.250 107 K C -2.915 173.802 176.600 0.196 0.000 0.955 107 K CA -2.521 53.792 56.287 0.043 0.000 0.855 107 K CB 1.308 33.865 32.500 0.094 0.000 1.101 107 K HN -0.015 nan 8.250 nan 0.000 0.434 108 P HA -0.003 nan 4.420 nan 0.000 0.271 108 P C -0.798 176.573 177.300 0.118 0.000 1.218 108 P CA -0.127 63.033 63.100 0.101 0.000 0.780 108 P CB 0.620 32.344 31.700 0.040 0.000 0.901 109 T N -0.035 114.580 114.554 0.101 0.000 2.893 109 T HA 0.775 5.125 4.350 0.000 0.000 0.293 109 T C -0.419 174.306 174.700 0.041 0.000 1.027 109 T CA -0.741 61.399 62.100 0.067 0.000 0.988 109 T CB 0.931 69.843 68.868 0.073 0.000 1.043 109 T HN 0.230 nan 8.240 nan 0.000 0.461 110 I N 1.618 122.201 120.570 0.020 0.000 2.534 110 I HA 0.594 4.764 4.170 0.000 0.000 0.288 110 I C 0.029 176.180 176.117 0.056 0.000 1.077 110 I CA -1.358 59.952 61.300 0.017 0.000 1.051 110 I CB 2.034 40.025 38.000 -0.016 0.000 1.234 110 I HN 0.964 nan 8.210 nan 0.000 0.425 111 A N 7.206 130.063 122.820 0.062 0.000 2.328 111 A HA 0.654 4.974 4.320 0.000 0.000 0.284 111 A C -0.368 177.231 177.584 0.026 0.000 1.160 111 A CA -0.319 51.788 52.037 0.116 0.000 0.818 111 A CB 0.700 19.696 19.000 -0.007 0.000 1.087 111 A HN 0.820 nan 8.150 nan 0.000 0.504 112 M N 4.557 124.244 119.600 0.146 0.000 2.060 112 M HA 0.378 4.858 4.480 0.000 0.000 0.342 112 M C -1.536 174.790 176.300 0.043 0.000 1.031 112 M CA -0.377 54.980 55.300 0.096 0.000 0.981 112 M CB 0.581 33.304 32.600 0.205 0.000 1.376 112 M HN 0.335 nan 8.290 nan 0.000 0.397 113 V N 6.466 126.234 119.914 -0.242 0.000 2.322 113 V HA 0.129 4.249 4.120 0.000 0.000 0.258 113 V C 1.039 177.030 176.094 -0.171 0.000 1.074 113 V CA -0.453 61.528 62.300 -0.532 0.000 0.909 113 V CB -0.058 31.316 31.823 -0.749 0.000 1.090 113 V HN 0.887 nan 8.190 nan 0.000 0.486 114 N N 3.707 122.433 118.700 0.043 0.000 2.416 114 N HA 0.092 4.832 4.740 0.000 0.000 0.177 114 N C 0.682 176.146 175.510 -0.076 0.000 1.036 114 N CA 1.008 54.070 53.050 0.020 0.000 0.901 114 N CB 1.234 39.780 38.487 0.099 0.000 0.976 114 N HN 0.618 nan 8.380 nan 0.000 0.444 115 G N -0.436 108.303 108.800 -0.101 0.000 2.635 115 G HA2 0.292 4.252 3.960 0.000 0.000 0.194 115 G HA3 0.292 4.252 3.960 0.000 0.000 0.194 115 G C -1.770 172.975 174.900 -0.258 0.000 1.198 115 G CA -0.979 43.941 45.100 -0.300 0.000 0.972 115 G HN 0.172 nan 8.290 nan 0.000 0.520 116 W N 0.145 121.459 121.300 0.023 0.000 2.513 116 W HA 0.384 5.044 4.660 0.000 0.000 0.339 116 W C 0.510 177.141 176.519 0.187 0.000 1.257 116 W CA -0.029 57.391 57.345 0.124 0.000 1.280 116 W CB 0.122 29.658 29.460 0.127 0.000 1.214 116 W HN 0.411 nan 8.180 nan 0.000 0.567 117 C N 7.225 126.680 119.300 0.259 0.000 2.386 117 C HA 0.650 5.110 4.460 0.000 0.000 0.318 117 C C -0.889 174.336 174.990 0.391 0.000 1.128 117 C CA -1.203 57.984 59.018 0.281 0.000 1.438 117 C CB -1.437 26.162 27.740 -0.234 0.000 1.987 117 C HN 0.499 nan 8.230 nan 0.000 0.426 118 F N 3.860 124.043 119.950 0.389 0.000 2.561 118 F HA 0.759 5.286 4.527 0.000 0.000 0.321 118 F C 1.180 177.197 175.800 0.361 0.000 1.065 118 F CA 1.000 59.230 58.000 0.382 0.000 0.934 118 F CB 1.853 40.996 39.000 0.238 0.000 1.215 118 F HN 0.955 nan 8.300 nan 0.000 0.471 119 G N 1.746 110.740 108.800 0.323 0.000 2.665 119 G HA2 -0.347 3.613 3.960 0.000 0.000 0.326 119 G HA3 -0.347 3.613 3.960 0.000 0.000 0.326 119 G C 1.400 176.437 174.900 0.228 0.000 1.231 119 G CA 0.536 45.732 45.100 0.159 0.000 0.992 119 G HN 1.372 nan 8.290 nan 0.000 0.549 120 G N 0.813 109.732 108.800 0.199 0.000 2.498 120 G HA2 0.226 4.187 3.960 0.000 0.000 0.219 120 G HA3 0.226 4.187 3.960 0.000 0.000 0.219 120 G C 1.768 176.818 174.900 0.250 0.000 1.119 120 G CA 1.696 46.897 45.100 0.167 0.000 0.766 120 G HN 1.704 nan 8.290 nan 0.000 0.552 121 G N 0.463 109.489 108.800 0.378 0.000 2.448 121 G HA2 -0.154 3.807 3.960 0.000 0.000 0.219 121 G HA3 -0.154 3.807 3.960 0.000 0.000 0.219 121 G C 1.439 176.670 174.900 0.551 0.000 1.127 121 G CA 0.486 45.878 45.100 0.488 0.000 0.766 121 G HN 0.340 nan 8.290 nan 0.000 0.552 122 F N 1.891 121.984 119.950 0.237 0.000 2.202 122 F HA -0.073 4.454 4.527 0.000 0.000 0.301 122 F C 2.975 178.848 175.800 0.121 0.000 1.082 122 F CA 1.207 59.307 58.000 0.167 0.000 1.313 122 F CB -0.404 38.659 39.000 0.104 0.000 1.024 122 F HN 0.092 nan 8.300 nan 0.000 0.495 123 S N 0.757 116.612 115.700 0.259 0.000 2.344 123 S HA -0.123 4.347 4.470 0.000 0.000 0.217 123 S C -0.242 174.433 174.600 0.125 0.000 1.033 123 S CA 1.677 59.956 58.200 0.132 0.000 1.017 123 S CB -1.527 61.731 63.200 0.098 0.000 0.941 123 S HN 0.242 nan 8.310 nan 0.000 0.430 124 P HA -0.040 nan 4.420 nan 0.000 0.220 124 P C 1.603 179.068 177.300 0.275 0.000 1.148 124 P CA 0.733 63.892 63.100 0.099 0.000 0.803 124 P CB -0.096 31.589 31.700 -0.024 0.000 0.782 125 L N 0.150 121.579 121.223 0.343 0.000 2.046 125 L HA -0.107 4.233 4.340 0.000 0.000 0.208 125 L C 2.259 179.157 176.870 0.046 0.000 1.077 125 L CA 1.916 56.846 54.840 0.150 0.000 0.747 125 L CB -1.195 40.782 42.059 -0.137 0.000 0.896 125 L HN -0.220 nan 8.230 nan 0.000 0.432 126 V N -0.246 119.704 119.914 0.061 0.000 2.649 126 V HA -0.040 4.080 4.120 0.000 0.000 0.248 126 V C 2.732 178.872 176.094 0.077 0.000 1.054 126 V CA 1.063 63.390 62.300 0.046 0.000 1.073 126 V CB -0.858 30.991 31.823 0.044 0.000 0.699 126 V HN 0.571 nan 8.190 nan 0.000 0.463 127 A N -1.015 121.870 122.820 0.108 0.000 1.940 127 A HA -0.199 4.121 4.320 0.000 0.000 0.219 127 A C 1.457 179.116 177.584 0.126 0.000 1.176 127 A CA 1.049 53.166 52.037 0.132 0.000 0.631 127 A CB -0.867 18.230 19.000 0.162 0.000 0.814 127 A HN 0.547 nan 8.150 nan 0.000 0.446 128 C N 1.387 120.760 119.300 0.122 0.000 2.563 128 C HA 0.049 4.509 4.460 0.000 0.000 0.411 128 C C 1.449 176.491 174.990 0.087 0.000 1.386 128 C CA -0.195 58.887 59.018 0.107 0.000 1.703 128 C CB -0.486 27.324 27.740 0.118 0.000 2.596 128 C HN 0.604 nan 8.230 nan 0.000 0.605 129 D N 1.335 121.789 120.400 0.090 0.000 2.092 129 D HA -0.050 4.590 4.640 0.000 0.000 0.193 129 D C 0.561 176.882 176.300 0.035 0.000 0.994 129 D CA 1.478 55.525 54.000 0.079 0.000 0.828 129 D CB 0.080 40.929 40.800 0.082 0.000 0.963 129 D HN 0.518 nan 8.370 nan 0.000 0.450 130 L N -0.940 120.293 121.223 0.016 0.000 2.309 130 L HA 0.701 5.041 4.340 0.000 0.000 0.261 130 L C -0.652 176.203 176.870 -0.024 0.000 1.021 130 L CA -1.054 53.777 54.840 -0.015 0.000 0.823 130 L CB 2.291 44.337 42.059 -0.022 0.000 1.366 130 L HN -0.141 nan 8.230 nan 0.000 0.423 131 A N 1.714 124.503 122.820 -0.052 0.000 2.517 131 A HA 0.816 5.136 4.320 0.000 0.000 0.297 131 A C -1.463 176.074 177.584 -0.078 0.000 1.050 131 A CA -0.370 51.619 52.037 -0.081 0.000 0.694 131 A CB 1.561 20.479 19.000 -0.138 0.000 1.277 131 A HN 0.418 nan 8.150 nan 0.000 0.400 132 I N 1.648 122.175 120.570 -0.072 0.000 2.498 132 I HA 0.515 4.686 4.170 0.000 0.000 0.290 132 I C 0.148 176.226 176.117 -0.066 0.000 1.032 132 I CA -0.466 60.802 61.300 -0.052 0.000 1.073 132 I CB 0.883 38.871 38.000 -0.021 0.000 1.251 132 I HN 0.964 nan 8.210 nan 0.000 0.426 133 C N 2.947 122.219 119.300 -0.046 0.000 2.771 133 C HA 0.960 5.420 4.460 0.000 0.000 0.333 133 C C 0.446 175.421 174.990 -0.024 0.000 1.267 133 C CA -0.743 58.252 59.018 -0.038 0.000 1.721 133 C CB 1.315 29.098 27.740 0.072 0.000 2.222 133 C HN 0.907 nan 8.230 nan 0.000 0.485 134 A N 1.303 124.096 122.820 -0.046 0.000 2.363 134 A HA 0.421 4.741 4.320 0.000 0.000 0.270 134 A C 0.963 178.529 177.584 -0.031 0.000 1.121 134 A CA -0.052 51.959 52.037 -0.043 0.000 0.800 134 A CB 0.152 19.110 19.000 -0.070 0.000 1.052 134 A HN 0.947 nan 8.150 nan 0.000 0.493 135 D N 1.668 122.056 120.400 -0.019 0.000 2.191 135 D HA -0.191 4.449 4.640 0.000 0.000 0.195 135 D C 1.261 177.542 176.300 -0.032 0.000 1.003 135 D CA 2.181 56.175 54.000 -0.010 0.000 0.867 135 D CB -0.034 40.761 40.800 -0.009 0.000 0.926 135 D HN 0.780 nan 8.370 nan 0.000 0.450 136 E N 0.342 120.499 120.200 -0.070 0.000 2.418 136 E HA 0.135 4.485 4.350 0.000 0.000 0.197 136 E C 0.574 177.041 176.600 -0.222 0.000 1.026 136 E CA 0.249 56.577 56.400 -0.121 0.000 0.862 136 E CB -0.015 29.615 29.700 -0.118 0.000 0.799 136 E HN 0.237 nan 8.360 nan 0.000 0.518 137 A N 0.608 123.293 122.820 -0.225 0.000 2.445 137 A HA 0.335 4.655 4.320 0.000 0.000 0.242 137 A C 0.219 177.569 177.584 -0.390 0.000 1.075 137 A CA 0.010 51.809 52.037 -0.396 0.000 0.777 137 A CB 0.498 19.242 19.000 -0.427 0.000 1.013 137 A HN 0.033 nan 8.150 nan 0.000 0.493 138 T N 1.870 116.110 114.554 -0.524 0.000 2.824 138 T HA 0.613 4.963 4.350 0.000 0.000 0.282 138 T C -0.975 173.470 174.700 -0.426 0.000 0.993 138 T CA 0.122 62.060 62.100 -0.269 0.000 0.967 138 T CB 0.367 69.215 68.868 -0.033 0.000 0.960 138 T HN 0.362 nan 8.240 nan 0.000 0.441 139 F N 0.993 120.568 119.950 -0.626 0.000 2.538 139 F HA 0.824 5.351 4.527 0.000 0.000 0.325 139 F C 0.849 175.854 175.800 -1.325 0.000 1.066 139 F CA -0.532 56.842 58.000 -1.043 0.000 0.946 139 F CB 2.401 40.502 39.000 -1.498 0.000 1.199 139 F HN 0.765 nan 8.300 nan 0.000 0.473 140 G N 1.409 109.530 108.800 -1.132 0.000 2.616 140 G HA2 0.496 4.456 3.960 0.000 0.000 0.294 140 G HA3 0.496 4.456 3.960 0.000 0.000 0.294 140 G C -2.345 172.299 174.900 -0.425 0.000 1.489 140 G CA -0.777 43.910 45.100 -0.689 0.000 0.836 140 G HN 0.334 nan 8.290 nan 0.000 0.527 141 L N 2.303 123.382 121.223 -0.239 0.000 2.494 141 L HA 0.362 4.702 4.340 0.000 0.000 0.251 141 L C 1.452 178.255 176.870 -0.112 0.000 1.119 141 L CA -0.315 54.373 54.840 -0.255 0.000 1.026 141 L CB 0.045 41.915 42.059 -0.314 0.000 1.370 141 L HN 0.533 nan 8.230 nan 0.000 0.426 142 S N 0.439 116.134 115.700 -0.009 0.000 2.561 142 S HA -0.070 4.400 4.470 0.000 0.000 0.225 142 S C 1.573 175.947 174.600 -0.377 0.000 0.977 142 S CA 0.306 58.398 58.200 -0.181 0.000 0.926 142 S CB 0.235 63.411 63.200 -0.039 0.000 0.769 142 S HN 0.554 nan 8.310 nan 0.000 0.533 143 E N 1.510 121.625 120.200 -0.142 0.000 2.108 143 E HA -0.211 4.139 4.350 0.000 0.000 0.203 143 E C 1.843 178.371 176.600 -0.120 0.000 1.022 143 E CA 1.320 57.682 56.400 -0.062 0.000 0.823 143 E CB -0.319 29.371 29.700 -0.016 0.000 0.744 143 E HN 0.441 nan 8.360 nan 0.000 0.456 144 I N 1.134 121.607 120.570 -0.162 0.000 2.286 144 I HA -0.243 3.927 4.170 0.000 0.000 0.248 144 I C 1.214 177.226 176.117 -0.175 0.000 1.115 144 I CA 1.428 62.647 61.300 -0.135 0.000 1.392 144 I CB -0.150 37.770 38.000 -0.134 0.000 1.065 144 I HN 0.055 nan 8.210 nan 0.000 0.418 145 N N -0.285 118.194 118.700 -0.369 0.000 2.459 145 N HA -0.127 4.613 4.740 0.000 0.000 0.181 145 N C 1.003 176.380 175.510 -0.222 0.000 1.046 145 N CA 1.117 53.897 53.050 -0.450 0.000 0.904 145 N CB -0.382 37.651 38.487 -0.757 0.000 0.964 145 N HN 0.591 nan 8.380 nan 0.000 0.444 146 W N 0.259 121.559 121.300 0.001 0.000 3.388 146 W HA 0.321 4.981 4.660 0.000 0.000 0.324 146 W C 0.988 177.498 176.519 -0.015 0.000 1.250 146 W CA -0.407 56.932 57.345 -0.010 0.000 1.809 146 W CB 0.281 29.738 29.460 -0.006 0.000 1.083 146 W HN -0.004 nan 8.180 nan 0.000 0.685 147 G N 2.469 111.362 108.800 0.155 0.000 2.176 147 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 147 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 147 G C -0.221 174.725 174.900 0.078 0.000 1.024 147 G CA 0.280 45.434 45.100 0.089 0.000 0.755 147 G HN 0.319 nan 8.290 nan 0.000 0.507 148 I N -2.472 118.148 120.570 0.083 0.000 2.730 148 I HA 0.807 4.978 4.170 0.000 0.000 0.298 148 I C -2.605 173.530 176.117 0.031 0.000 1.089 148 I CA -3.158 58.184 61.300 0.070 0.000 1.041 148 I CB 1.691 39.759 38.000 0.113 0.000 1.235 148 I HN -0.068 nan 8.210 nan 0.000 0.423 149 P HA 0.417 nan 4.420 nan 0.000 0.276 149 P C -2.814 174.482 177.300 -0.007 0.000 1.261 149 P CA -1.691 61.404 63.100 -0.008 0.000 0.800 149 P CB -0.647 31.048 31.700 -0.009 0.000 1.066 150 P HA 0.115 nan 4.420 nan 0.000 0.262 150 P C 0.439 177.730 177.300 -0.016 0.000 1.199 150 P CA 0.699 63.776 63.100 -0.038 0.000 0.763 150 P CB -0.151 31.504 31.700 -0.075 0.000 0.790 151 G N 2.552 111.354 108.800 0.003 0.000 2.511 151 G HA2 0.396 4.356 3.960 0.000 0.000 0.316 151 G HA3 0.396 4.356 3.960 0.000 0.000 0.316 151 G C 0.117 175.026 174.900 0.014 0.000 1.210 151 G CA -0.405 44.704 45.100 0.015 0.000 0.969 151 G HN 0.630 nan 8.290 nan 0.000 0.492 152 N N -2.169 116.551 118.700 0.033 0.000 1.191 152 N HA -0.239 4.501 4.740 0.000 0.000 0.120 152 N C 0.701 176.192 175.510 -0.032 0.000 0.826 152 N CA 1.202 54.286 53.050 0.056 0.000 0.876 152 N CB -0.742 37.806 38.487 0.102 0.000 1.050 152 N HN 0.278 nan 8.380 nan 0.000 0.603 153 L N 1.272 122.437 121.223 -0.096 0.000 2.741 153 L HA 0.214 4.554 4.340 0.000 0.000 0.237 153 L C 1.411 178.193 176.870 -0.146 0.000 1.178 153 L CA 0.244 54.921 54.840 -0.271 0.000 0.973 153 L CB -0.593 41.038 42.059 -0.712 0.000 1.255 153 L HN 0.454 nan 8.230 nan 0.000 0.498 154 V N -0.345 119.536 119.914 -0.054 0.000 2.287 154 V HA -0.270 3.850 4.120 0.000 0.000 0.248 154 V C 2.459 178.534 176.094 -0.033 0.000 1.053 154 V CA 1.969 64.267 62.300 -0.005 0.000 1.027 154 V CB -0.319 31.487 31.823 -0.029 0.000 0.646 154 V HN 0.468 nan 8.190 nan 0.000 0.447 155 S N -0.684 114.976 115.700 -0.066 0.000 2.402 155 S HA -0.202 4.268 4.470 0.000 0.000 0.229 155 S C 2.008 176.572 174.600 -0.059 0.000 1.021 155 S CA 1.614 59.775 58.200 -0.066 0.000 0.974 155 S CB -0.263 62.895 63.200 -0.070 0.000 0.800 155 S HN 0.504 nan 8.310 nan 0.000 0.484 156 K N 2.328 122.674 120.400 -0.089 0.000 2.062 156 K HA 0.162 4.482 4.320 0.000 0.000 0.205 156 K C 2.002 178.561 176.600 -0.068 0.000 1.051 156 K CA 1.251 57.476 56.287 -0.104 0.000 0.941 156 K CB -0.767 31.622 32.500 -0.186 0.000 0.719 156 K HN 0.195 nan 8.250 nan 0.000 0.440 157 A N 0.842 123.635 122.820 -0.045 0.000 1.892 157 A HA -0.209 4.111 4.320 0.000 0.000 0.218 157 A C 2.145 179.770 177.584 0.068 0.000 1.188 157 A CA 2.083 54.137 52.037 0.028 0.000 0.631 157 A CB -0.546 18.518 19.000 0.106 0.000 0.822 157 A HN 0.304 nan 8.150 nan 0.000 0.447 158 M N -0.571 119.083 119.600 0.090 0.000 2.086 158 M HA -0.134 4.346 4.480 0.000 0.000 0.261 158 M C 2.584 178.902 176.300 0.029 0.000 1.067 158 M CA 1.681 57.033 55.300 0.086 0.000 1.116 158 M CB -1.648 30.984 32.600 0.053 0.000 1.348 158 M HN 0.498 nan 8.290 nan 0.000 0.407 159 A N 0.293 123.113 122.820 0.001 0.000 1.948 159 A HA -0.213 4.107 4.320 0.000 0.000 0.220 159 A C 1.874 179.461 177.584 0.006 0.000 1.177 159 A CA 2.222 54.257 52.037 -0.003 0.000 0.636 159 A CB -0.817 18.172 19.000 -0.019 0.000 0.815 159 A HN 0.432 nan 8.150 nan 0.000 0.449 160 D N -1.287 119.113 120.400 0.001 0.000 2.224 160 D HA -0.057 4.583 4.640 0.000 0.000 0.205 160 D C 2.095 178.411 176.300 0.026 0.000 0.965 160 D CA 1.916 55.921 54.000 0.009 0.000 0.852 160 D CB -0.077 40.727 40.800 0.005 0.000 0.947 160 D HN 0.665 nan 8.370 nan 0.000 0.494 161 T N -3.342 111.225 114.554 0.021 0.000 2.964 161 T HA 0.246 4.596 4.350 0.000 0.000 0.249 161 T C 0.657 175.354 174.700 -0.005 0.000 1.000 161 T CA -0.253 61.853 62.100 0.011 0.000 0.992 161 T CB 0.446 69.311 68.868 -0.005 0.000 1.087 161 T HN -0.190 nan 8.240 nan 0.000 0.489 162 V N 1.805 121.719 119.914 -0.000 0.000 2.628 162 V HA 0.758 4.878 4.120 0.000 0.000 0.306 162 V C 1.052 177.149 176.094 0.005 0.000 1.045 162 V CA -1.121 61.169 62.300 -0.016 0.000 0.905 162 V CB 1.337 33.146 31.823 -0.023 0.000 0.997 162 V HN 0.553 nan 8.190 nan 0.000 0.436 163 G N 0.570 109.373 108.800 0.004 0.000 2.562 163 G HA2 0.007 3.967 3.960 0.000 0.000 0.233 163 G HA3 0.007 3.967 3.960 0.000 0.000 0.233 163 G C 0.702 175.637 174.900 0.059 0.000 1.266 163 G CA 0.602 45.722 45.100 0.034 0.000 0.852 163 G HN 1.048 nan 8.290 nan 0.000 0.581 164 H N 1.178 120.242 119.070 -0.010 0.000 2.289 164 H HA -0.136 4.420 4.556 0.000 0.000 0.294 164 H C 2.683 178.008 175.328 -0.006 0.000 1.095 164 H CA 2.336 58.379 56.048 -0.008 0.000 1.256 164 H CB 0.243 29.998 29.762 -0.012 0.000 1.359 164 H HN 0.400 nan 8.280 nan 0.000 0.487 165 R N 0.339 120.904 120.500 0.107 0.000 2.073 165 R HA -0.125 4.215 4.340 0.000 0.000 0.234 165 R C 2.481 178.769 176.300 -0.021 0.000 1.134 165 R CA 1.771 57.889 56.100 0.030 0.000 0.952 165 R CB -0.698 29.624 30.300 0.035 0.000 0.850 165 R HN 0.629 nan 8.270 nan 0.000 0.433 166 Q N 0.020 119.812 119.800 -0.014 0.000 2.124 166 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 166 Q C 2.197 178.252 176.000 0.091 0.000 0.977 166 Q CA 1.559 57.370 55.803 0.013 0.000 0.850 166 Q CB -0.009 28.742 28.738 0.021 0.000 0.901 166 Q HN 0.238 nan 8.270 nan 0.000 0.429 167 S N 0.875 116.589 115.700 0.024 0.000 2.368 167 S HA -0.078 4.392 4.470 0.000 0.000 0.224 167 S C 1.903 176.488 174.600 -0.025 0.000 1.029 167 S CA 0.828 59.038 58.200 0.018 0.000 0.988 167 S CB -0.125 63.050 63.200 -0.042 0.000 0.838 167 S HN 0.272 nan 8.310 nan 0.000 0.462 168 L N -0.283 120.877 121.223 -0.104 0.000 2.093 168 L HA -0.086 4.254 4.340 0.000 0.000 0.208 168 L C 2.259 179.076 176.870 -0.089 0.000 1.085 168 L CA 1.230 55.994 54.840 -0.126 0.000 0.755 168 L CB -0.420 41.529 42.059 -0.183 0.000 0.904 168 L HN 0.362 nan 8.230 nan 0.000 0.435 169 Y N -0.448 119.730 120.300 -0.204 0.000 2.145 169 Y HA -0.343 4.207 4.550 0.000 0.000 0.286 169 Y C 2.358 178.062 175.900 -0.328 0.000 1.145 169 Y CA 1.853 59.769 58.100 -0.307 0.000 1.148 169 Y CB -0.290 37.896 38.460 -0.456 0.000 0.981 169 Y HN 0.048 nan 8.280 nan 0.000 0.507 170 Y N -0.363 119.934 120.300 -0.004 0.000 2.314 170 Y HA -0.158 4.392 4.550 0.000 0.000 0.293 170 Y C 2.356 178.178 175.900 -0.131 0.000 1.129 170 Y CA 1.412 59.480 58.100 -0.053 0.000 1.201 170 Y CB -0.491 38.002 38.460 0.056 0.000 0.999 170 Y HN 0.138 nan 8.280 nan 0.000 0.541 171 I N -0.793 119.766 120.570 -0.018 0.000 2.252 171 I HA -0.326 3.844 4.170 0.000 0.000 0.245 171 I C 2.146 178.186 176.117 -0.128 0.000 1.102 171 I CA 1.513 62.761 61.300 -0.086 0.000 1.385 171 I CB -0.265 37.680 38.000 -0.091 0.000 1.064 171 I HN 0.237 nan 8.210 nan 0.000 0.414 172 M N -0.308 119.191 119.600 -0.168 0.000 2.236 172 M HA -0.120 4.361 4.480 0.000 0.000 0.266 172 M C 2.298 178.463 176.300 -0.225 0.000 1.070 172 M CA 1.999 57.190 55.300 -0.182 0.000 1.137 172 M CB -0.379 32.114 32.600 -0.177 0.000 1.378 172 M HN 0.377 nan 8.290 nan 0.000 0.426 173 T N -3.644 110.710 114.554 -0.333 0.000 3.044 173 T HA 0.253 4.603 4.350 0.000 0.000 0.255 173 T C 1.553 176.126 174.700 -0.212 0.000 1.073 173 T CA 0.710 62.608 62.100 -0.337 0.000 1.125 173 T CB -0.017 68.496 68.868 -0.591 0.000 0.908 173 T HN 0.546 nan 8.240 nan 0.000 0.480 174 G N 1.875 110.582 108.800 -0.156 0.000 2.153 174 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 174 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 174 G C -0.037 174.872 174.900 0.015 0.000 0.994 174 G CA 0.301 45.348 45.100 -0.089 0.000 0.698 174 G HN 0.691 nan 8.290 nan 0.000 0.521 175 K N 1.058 121.508 120.400 0.083 0.000 2.295 175 K HA 0.445 4.765 4.320 0.000 0.000 0.270 175 K C 1.220 178.065 176.600 0.409 0.000 1.011 175 K CA 0.556 56.982 56.287 0.231 0.000 0.953 175 K CB 0.527 33.168 32.500 0.234 0.000 0.956 175 K HN 0.387 nan 8.250 nan 0.000 0.477 176 T N -0.465 114.288 114.554 0.332 0.000 2.902 176 T HA 0.611 4.961 4.350 0.000 0.000 0.280 176 T C -0.301 174.614 174.700 0.357 0.000 0.992 176 T CA -0.787 61.457 62.100 0.239 0.000 1.015 176 T CB 0.349 69.368 68.868 0.250 0.000 1.044 176 T HN 0.444 nan 8.240 nan 0.000 0.520 177 F N -1.708 118.285 119.950 0.073 0.000 2.645 177 F HA 0.833 5.360 4.527 0.000 0.000 0.310 177 F C 0.026 175.897 175.800 0.118 0.000 1.102 177 F CA -1.454 56.569 58.000 0.039 0.000 0.952 177 F CB 0.873 39.757 39.000 -0.194 0.000 1.326 177 F HN 0.910 nan 8.300 nan 0.000 0.456 178 G N -0.050 108.899 108.800 0.249 0.000 2.535 178 G HA2 0.437 4.397 3.960 0.000 0.000 0.303 178 G HA3 0.437 4.397 3.960 0.000 0.000 0.303 178 G C 0.689 175.739 174.900 0.249 0.000 1.237 178 G CA -0.563 44.645 45.100 0.180 0.000 0.986 178 G HN 1.141 nan 8.290 nan 0.000 0.494 179 G N -0.946 107.976 108.800 0.203 0.000 2.440 179 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 179 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 179 G C 1.611 176.555 174.900 0.074 0.000 1.154 179 G CA 0.945 46.165 45.100 0.199 0.000 0.767 179 G HN 0.462 nan 8.290 nan 0.000 0.552 180 Q N 0.148 119.980 119.800 0.054 0.000 2.124 180 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 180 Q C 2.462 178.465 176.000 0.005 0.000 0.977 180 Q CA 1.502 57.317 55.803 0.020 0.000 0.850 180 Q CB -0.246 28.503 28.738 0.018 0.000 0.901 180 Q HN 0.509 nan 8.270 nan 0.000 0.429 181 K N 0.585 121.008 120.400 0.038 0.000 2.025 181 K HA -0.068 4.252 4.320 0.000 0.000 0.207 181 K C 2.003 178.542 176.600 -0.101 0.000 1.049 181 K CA 1.200 57.483 56.287 -0.007 0.000 0.933 181 K CB -0.278 32.258 32.500 0.059 0.000 0.714 181 K HN 0.148 nan 8.250 nan 0.000 0.438 182 A N 0.704 123.492 122.820 -0.053 0.000 1.917 182 A HA -0.197 4.123 4.320 0.000 0.000 0.219 182 A C 2.331 179.778 177.584 -0.228 0.000 1.182 182 A CA 2.235 54.120 52.037 -0.253 0.000 0.633 182 A CB -1.045 17.540 19.000 -0.691 0.000 0.819 182 A HN 0.469 nan 8.150 nan 0.000 0.448 183 A N -0.855 121.879 122.820 -0.143 0.000 1.897 183 A HA -0.121 4.199 4.320 0.000 0.000 0.215 183 A C 2.077 179.601 177.584 -0.099 0.000 1.181 183 A CA 1.575 53.545 52.037 -0.112 0.000 0.620 183 A CB -0.480 18.477 19.000 -0.071 0.000 0.821 183 A HN 0.593 nan 8.150 nan 0.000 0.443 184 E N -0.166 119.981 120.200 -0.089 0.000 2.085 184 E HA -0.206 4.144 4.350 0.000 0.000 0.194 184 E C 1.881 178.422 176.600 -0.098 0.000 0.994 184 E CA 1.535 57.887 56.400 -0.080 0.000 0.801 184 E CB -0.203 29.457 29.700 -0.066 0.000 0.743 184 E HN 0.665 nan 8.360 nan 0.000 0.453 185 M N -1.140 118.373 119.600 -0.145 0.000 2.476 185 M HA -0.002 4.478 4.480 0.000 0.000 0.262 185 M C 1.420 177.646 176.300 -0.123 0.000 1.079 185 M CA 1.130 56.336 55.300 -0.156 0.000 1.104 185 M CB 0.409 32.846 32.600 -0.271 0.000 1.409 185 M HN 0.361 nan 8.290 nan 0.000 0.467 186 G N 0.073 108.801 108.800 -0.120 0.000 2.157 186 G HA2 -0.240 3.720 3.960 0.000 0.000 0.239 186 G HA3 -0.240 3.720 3.960 0.000 0.000 0.239 186 G C 0.708 175.543 174.900 -0.108 0.000 0.982 186 G CA 0.139 45.183 45.100 -0.093 0.000 0.650 186 G HN 0.438 nan 8.290 nan 0.000 0.527 187 L N 0.054 121.179 121.223 -0.163 0.000 2.083 187 L HA 0.208 4.548 4.340 0.000 0.000 0.209 187 L C 1.629 178.375 176.870 -0.206 0.000 1.083 187 L CA 2.282 57.006 54.840 -0.194 0.000 0.752 187 L CB -0.132 41.744 42.059 -0.306 0.000 0.899 187 L HN 0.611 nan 8.230 nan 0.000 0.433 188 V N -5.047 114.745 119.914 -0.203 0.000 3.126 188 V HA 0.356 4.476 4.120 0.000 0.000 0.314 188 V C 0.468 176.494 176.094 -0.113 0.000 1.138 188 V CA -0.815 61.388 62.300 -0.162 0.000 1.034 188 V CB 1.554 33.272 31.823 -0.175 0.000 1.075 188 V HN 0.050 nan 8.190 nan 0.000 0.442 189 N N 0.336 118.983 118.700 -0.089 0.000 2.250 189 N HA 0.122 4.862 4.740 0.000 0.000 0.181 189 N C 0.307 175.779 175.510 -0.062 0.000 1.017 189 N CA 1.385 54.393 53.050 -0.070 0.000 0.866 189 N CB 0.198 38.649 38.487 -0.059 0.000 0.985 189 N HN 0.895 nan 8.380 nan 0.000 0.429 190 E N -0.993 119.171 120.200 -0.060 0.000 2.390 190 E HA 0.360 4.710 4.350 0.000 0.000 0.280 190 E C -1.812 174.765 176.600 -0.039 0.000 0.992 190 E CA -0.533 55.841 56.400 -0.045 0.000 0.790 190 E CB 1.543 31.223 29.700 -0.034 0.000 1.248 190 E HN -0.084 nan 8.360 nan 0.000 0.447 191 S N 1.911 117.594 115.700 -0.028 0.000 2.521 191 S HA 0.761 5.231 4.470 0.000 0.000 0.295 191 S C -1.177 173.416 174.600 -0.011 0.000 1.098 191 S CA -0.311 57.881 58.200 -0.015 0.000 0.999 191 S CB 1.268 64.465 63.200 -0.005 0.000 1.034 191 S HN 0.619 nan 8.310 nan 0.000 0.483 192 V N 1.811 121.720 119.914 -0.009 0.000 3.114 192 V HA 0.784 4.904 4.120 0.000 0.000 0.308 192 V C -3.125 172.963 176.094 -0.010 0.000 1.168 192 V CA -2.800 59.495 62.300 -0.008 0.000 1.015 192 V CB 1.200 33.020 31.823 -0.005 0.000 1.050 192 V HN 0.638 nan 8.190 nan 0.000 0.433 193 P HA 0.123 nan 4.420 nan 0.000 0.266 193 P C 0.812 178.104 177.300 -0.014 0.000 1.195 193 P CA 0.015 63.107 63.100 -0.012 0.000 0.768 193 P CB 0.556 32.251 31.700 -0.008 0.000 0.838 194 L N 4.666 125.875 121.223 -0.023 0.000 2.089 194 L HA -0.280 4.060 4.340 0.000 0.000 0.213 194 L C 2.061 178.925 176.870 -0.011 0.000 1.079 194 L CA 2.498 57.325 54.840 -0.022 0.000 0.758 194 L CB -1.415 40.623 42.059 -0.036 0.000 0.891 194 L HN 0.443 nan 8.230 nan 0.000 0.433 195 A N -1.511 121.304 122.820 -0.009 0.000 2.070 195 A HA -0.219 4.101 4.320 0.000 0.000 0.220 195 A C 2.058 179.642 177.584 -0.000 0.000 1.159 195 A CA 1.813 53.847 52.037 -0.005 0.000 0.656 195 A CB -0.409 18.588 19.000 -0.005 0.000 0.800 195 A HN 0.685 nan 8.150 nan 0.000 0.453 196 Q N -1.441 118.360 119.800 0.002 0.000 2.247 196 Q HA 0.277 4.617 4.340 0.000 0.000 0.211 196 Q C 1.502 177.511 176.000 0.016 0.000 0.861 196 Q CA -0.149 55.659 55.803 0.008 0.000 0.949 196 Q CB 0.276 29.017 28.738 0.005 0.000 1.115 196 Q HN 0.526 nan 8.270 nan 0.000 0.507 197 L N 0.648 121.881 121.223 0.016 0.000 2.056 197 L HA -0.100 4.240 4.340 0.000 0.000 0.207 197 L C 2.138 179.041 176.870 0.056 0.000 1.078 197 L CA 1.865 56.721 54.840 0.027 0.000 0.749 197 L CB -0.140 41.932 42.059 0.021 0.000 0.901 197 L HN 0.077 nan 8.230 nan 0.000 0.433 198 R N -0.739 119.795 120.500 0.056 0.000 2.090 198 R HA -0.150 4.190 4.340 0.000 0.000 0.228 198 R C 2.233 178.591 176.300 0.097 0.000 1.110 198 R CA 1.480 57.633 56.100 0.089 0.000 0.973 198 R CB -0.072 30.245 30.300 0.028 0.000 0.869 198 R HN 0.486 nan 8.270 nan 0.000 0.440 199 E N -0.485 119.749 120.200 0.057 0.000 2.031 199 E HA -0.160 4.190 4.350 0.000 0.000 0.193 199 E C 1.894 178.526 176.600 0.053 0.000 0.994 199 E CA 1.549 57.980 56.400 0.052 0.000 0.800 199 E CB 0.106 29.825 29.700 0.031 0.000 0.752 199 E HN 0.088 nan 8.360 nan 0.000 0.447 200 V N 0.623 120.563 119.914 0.042 0.000 2.407 200 V HA -0.266 3.854 4.120 0.000 0.000 0.248 200 V C 2.216 178.334 176.094 0.039 0.000 1.055 200 V CA 2.142 64.461 62.300 0.031 0.000 1.049 200 V CB -0.604 31.230 31.823 0.019 0.000 0.662 200 V HN 0.381 nan 8.190 nan 0.000 0.455 201 T N -0.000 114.591 114.554 0.062 0.000 2.777 201 T HA -0.052 4.298 4.350 0.000 0.000 0.266 201 T C 1.818 176.557 174.700 0.065 0.000 1.040 201 T CA 1.459 63.599 62.100 0.066 0.000 1.141 201 T CB -0.196 68.739 68.868 0.111 0.000 0.868 201 T HN 0.336 nan 8.240 nan 0.000 0.444 202 I N 0.971 121.607 120.570 0.109 0.000 2.394 202 I HA -0.124 4.046 4.170 0.000 0.000 0.251 202 I C 2.477 178.629 176.117 0.058 0.000 1.136 202 I CA 1.255 62.620 61.300 0.109 0.000 1.425 202 I CB -0.355 37.738 38.000 0.156 0.000 1.079 202 I HN 0.364 nan 8.210 nan 0.000 0.425 203 E N 0.539 120.766 120.200 0.046 0.000 2.106 203 E HA -0.241 4.109 4.350 0.000 0.000 0.192 203 E C 2.063 178.672 176.600 0.015 0.000 0.984 203 E CA 0.981 57.398 56.400 0.028 0.000 0.806 203 E CB -0.099 29.614 29.700 0.022 0.000 0.750 203 E HN 0.279 nan 8.360 nan 0.000 0.458 204 L N 1.126 122.356 121.223 0.011 0.000 2.027 204 L HA -0.041 4.299 4.340 0.000 0.000 0.206 204 L C 2.246 179.112 176.870 -0.006 0.000 1.074 204 L CA 1.943 56.782 54.840 -0.001 0.000 0.745 204 L CB -0.757 41.299 42.059 -0.006 0.000 0.898 204 L HN 0.033 nan 8.230 nan 0.000 0.433 205 A N -0.357 122.458 122.820 -0.009 0.000 1.908 205 A HA -0.271 4.049 4.320 0.000 0.000 0.218 205 A C 2.449 180.029 177.584 -0.007 0.000 1.181 205 A CA 1.977 54.001 52.037 -0.022 0.000 0.627 205 A CB -0.635 18.333 19.000 -0.053 0.000 0.818 205 A HN 0.496 nan 8.150 nan 0.000 0.445 206 R N -0.814 119.690 120.500 0.007 0.000 2.096 206 R HA -0.232 4.108 4.340 0.000 0.000 0.240 206 R C 2.268 178.571 176.300 0.005 0.000 1.139 206 R CA 1.951 58.058 56.100 0.012 0.000 0.952 206 R CB -0.448 29.863 30.300 0.019 0.000 0.854 206 R HN 0.760 nan 8.270 nan 0.000 0.436 207 N N 0.231 118.931 118.700 0.000 0.000 2.120 207 N HA -0.121 4.619 4.740 0.000 0.000 0.188 207 N C 1.617 177.122 175.510 -0.008 0.000 1.024 207 N CA 1.015 54.062 53.050 -0.004 0.000 0.852 207 N CB -0.018 38.465 38.487 -0.008 0.000 1.003 207 N HN 0.121 nan 8.380 nan 0.000 0.424 208 L N 0.062 121.279 121.223 -0.009 0.000 2.141 208 L HA -0.079 4.261 4.340 0.000 0.000 0.209 208 L C 2.044 178.910 176.870 -0.008 0.000 1.094 208 L CA 0.611 55.444 54.840 -0.011 0.000 0.763 208 L CB -0.399 41.654 42.059 -0.011 0.000 0.908 208 L HN 0.269 nan 8.230 nan 0.000 0.437 209 L N -0.310 120.911 121.223 -0.004 0.000 2.265 209 L HA -0.170 4.170 4.340 0.000 0.000 0.215 209 L C 2.289 179.159 176.870 -0.000 0.000 1.117 209 L CA 0.948 55.788 54.840 0.001 0.000 0.782 209 L CB -0.414 41.649 42.059 0.006 0.000 0.914 209 L HN 0.318 nan 8.230 nan 0.000 0.441 210 E N -0.194 120.005 120.200 -0.002 0.000 2.338 210 E HA -0.080 4.270 4.350 0.000 0.000 0.197 210 E C 0.247 176.843 176.600 -0.006 0.000 1.007 210 E CA 0.455 56.854 56.400 -0.002 0.000 0.849 210 E CB 0.186 29.884 29.700 -0.003 0.000 0.774 210 E HN 0.287 nan 8.360 nan 0.000 0.506 211 K N 1.504 121.898 120.400 -0.010 0.000 2.118 211 K HA 0.130 4.450 4.320 0.000 0.000 0.264 211 K C 0.066 176.657 176.600 -0.015 0.000 1.000 211 K CA -0.727 55.552 56.287 -0.014 0.000 0.929 211 K CB 0.392 32.880 32.500 -0.020 0.000 1.021 211 K HN -0.109 nan 8.250 nan 0.000 0.463 212 N N 2.807 121.497 118.700 -0.017 0.000 2.440 212 N HA -0.002 4.738 4.740 0.000 0.000 0.265 212 N C -1.829 173.665 175.510 -0.028 0.000 1.239 212 N CA -1.232 51.807 53.050 -0.019 0.000 0.909 212 N CB 0.730 39.206 38.487 -0.019 0.000 1.066 212 N HN 0.151 nan 8.380 nan 0.000 0.474 213 P HA -0.123 nan 4.420 nan 0.000 0.215 213 P C 1.390 178.656 177.300 -0.057 0.000 1.153 213 P CA 0.738 63.815 63.100 -0.038 0.000 0.853 213 P CB 0.371 32.053 31.700 -0.030 0.000 0.788 214 V N -0.739 119.146 119.914 -0.048 0.000 2.453 214 V HA -0.149 3.971 4.120 0.000 0.000 0.247 214 V C 2.434 178.489 176.094 -0.065 0.000 1.048 214 V CA 1.471 63.737 62.300 -0.056 0.000 1.049 214 V CB -0.934 30.866 31.823 -0.037 0.000 0.672 214 V HN -0.040 nan 8.190 nan 0.000 0.457 215 V N -0.535 119.348 119.914 -0.051 0.000 2.379 215 V HA -0.199 3.921 4.120 0.000 0.000 0.245 215 V C 2.267 178.324 176.094 -0.062 0.000 1.044 215 V CA 1.677 63.948 62.300 -0.049 0.000 1.036 215 V CB -0.396 31.406 31.823 -0.034 0.000 0.664 215 V HN 0.434 nan 8.190 nan 0.000 0.453 216 L N -0.145 121.040 121.223 -0.063 0.000 2.046 216 L HA -0.208 4.132 4.340 0.000 0.000 0.208 216 L C 2.819 179.620 176.870 -0.114 0.000 1.077 216 L CA 1.823 56.622 54.840 -0.067 0.000 0.747 216 L CB -0.365 41.662 42.059 -0.052 0.000 0.896 216 L HN 0.300 nan 8.230 nan 0.000 0.432 217 R N -0.266 120.131 120.500 -0.171 0.000 2.080 217 R HA -0.224 4.117 4.340 0.000 0.000 0.236 217 R C 2.235 178.305 176.300 -0.384 0.000 1.137 217 R CA 1.712 57.589 56.100 -0.372 0.000 0.943 217 R CB -0.327 29.777 30.300 -0.327 0.000 0.846 217 R HN 0.443 nan 8.270 nan 0.000 0.431 218 A N 0.611 123.322 122.820 -0.182 0.000 1.908 218 A HA -0.167 4.153 4.320 0.000 0.000 0.218 218 A C 2.349 179.911 177.584 -0.037 0.000 1.181 218 A CA 1.936 53.920 52.037 -0.088 0.000 0.627 218 A CB -0.804 18.156 19.000 -0.067 0.000 0.818 218 A HN 0.574 nan 8.150 nan 0.000 0.445 219 A N -0.589 122.207 122.820 -0.040 0.000 1.873 219 A HA -0.144 4.176 4.320 0.000 0.000 0.215 219 A C 2.122 179.750 177.584 0.074 0.000 1.186 219 A CA 2.037 54.077 52.037 0.004 0.000 0.616 219 A CB -0.478 18.511 19.000 -0.020 0.000 0.823 219 A HN 0.515 nan 8.150 nan 0.000 0.442 220 K N -0.967 119.463 120.400 0.050 0.000 1.991 220 K HA -0.201 4.119 4.320 0.000 0.000 0.212 220 K C 1.964 178.738 176.600 0.290 0.000 1.049 220 K CA 2.069 58.439 56.287 0.138 0.000 0.932 220 K CB -0.373 32.165 32.500 0.063 0.000 0.717 220 K HN 0.771 nan 8.250 nan 0.000 0.441 221 H N -1.744 117.404 119.070 0.130 0.000 2.353 221 H HA -0.074 4.482 4.556 0.000 0.000 0.300 221 H C 2.105 177.545 175.328 0.187 0.000 1.090 221 H CA 0.553 56.688 56.048 0.144 0.000 1.327 221 H CB -0.077 29.759 29.762 0.123 0.000 1.383 221 H HN 0.419 nan 8.280 nan 0.000 0.508 222 G N 0.641 109.624 108.800 0.306 0.000 2.446 222 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 222 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 222 G C 1.563 176.614 174.900 0.253 0.000 1.168 222 G CA 0.777 46.052 45.100 0.292 0.000 0.771 222 G HN 0.389 nan 8.290 nan 0.000 0.551 223 F N 1.522 121.529 119.950 0.096 0.000 2.102 223 F HA 0.006 4.533 4.527 0.000 0.000 0.298 223 F C 2.738 178.564 175.800 0.043 0.000 1.105 223 F CA 1.935 59.961 58.000 0.043 0.000 1.239 223 F CB -0.022 38.990 39.000 0.020 0.000 0.991 223 F HN 0.024 nan 8.300 nan 0.000 0.474 224 K N -0.171 120.255 120.400 0.042 0.000 2.097 224 K HA -0.217 4.103 4.320 0.000 0.000 0.206 224 K C 2.227 178.720 176.600 -0.178 0.000 1.049 224 K CA 1.607 57.848 56.287 -0.077 0.000 0.933 224 K CB -0.263 32.296 32.500 0.099 0.000 0.717 224 K HN 0.203 nan 8.250 nan 0.000 0.442 225 R N 1.206 121.644 120.500 -0.104 0.000 2.090 225 R HA -0.108 4.232 4.340 0.000 0.000 0.228 225 R C 2.535 178.658 176.300 -0.294 0.000 1.110 225 R CA 1.552 57.525 56.100 -0.212 0.000 0.973 225 R CB -0.516 29.623 30.300 -0.268 0.000 0.869 225 R HN 0.463 nan 8.270 nan 0.000 0.440 226 C N 0.305 119.469 119.300 -0.227 0.000 2.419 226 C HA 0.078 4.538 4.460 0.000 0.000 0.283 226 C C 2.191 177.003 174.990 -0.295 0.000 1.373 226 C CA 0.319 59.199 59.018 -0.229 0.000 1.781 226 C CB -0.941 26.702 27.740 -0.161 0.000 1.886 226 C HN 0.442 nan 8.230 nan 0.000 0.520 227 R N 1.115 121.389 120.500 -0.376 0.000 2.152 227 R HA -0.066 4.274 4.340 0.000 0.000 0.232 227 R C 2.064 178.249 176.300 -0.192 0.000 1.117 227 R CA 1.745 57.658 56.100 -0.311 0.000 0.981 227 R CB -0.291 29.799 30.300 -0.351 0.000 0.870 227 R HN 0.735 nan 8.270 nan 0.000 0.451 228 E N -0.220 119.864 120.200 -0.193 0.000 2.442 228 E HA 0.017 4.367 4.350 0.000 0.000 0.195 228 E C -0.292 176.234 176.600 -0.123 0.000 1.030 228 E CA 0.149 56.462 56.400 -0.145 0.000 0.869 228 E CB 0.369 29.974 29.700 -0.158 0.000 0.857 228 E HN -0.021 nan 8.360 nan 0.000 0.505 229 L N 0.998 122.138 121.223 -0.138 0.000 2.334 229 L HA 0.204 4.545 4.340 0.000 0.000 0.273 229 L C 0.605 177.454 176.870 -0.034 0.000 1.013 229 L CA -0.633 54.147 54.840 -0.100 0.000 0.816 229 L CB 1.622 43.591 42.059 -0.150 0.000 1.278 229 L HN -0.053 nan 8.230 nan 0.000 0.431 230 T N -2.203 112.367 114.554 0.027 0.000 2.748 230 T HA 0.017 4.367 4.350 0.000 0.000 0.304 230 T C 1.038 175.841 174.700 0.173 0.000 1.041 230 T CA 0.044 62.219 62.100 0.125 0.000 1.033 230 T CB 0.325 69.264 68.868 0.119 0.000 0.995 230 T HN 0.469 nan 8.240 nan 0.000 0.536 231 W N 0.831 122.130 121.300 -0.001 0.000 2.358 231 W HA 0.072 4.732 4.660 0.000 0.000 0.303 231 W C 2.476 179.009 176.519 0.025 0.000 1.208 231 W CA 1.165 58.516 57.345 0.010 0.000 1.274 231 W CB -0.712 28.754 29.460 0.010 0.000 1.138 231 W HN 0.825 nan 8.180 nan 0.000 0.515 232 E N -0.289 120.062 120.200 0.251 0.000 2.106 232 E HA -0.198 4.152 4.350 0.000 0.000 0.192 232 E C 1.981 178.655 176.600 0.124 0.000 0.984 232 E CA 1.428 57.927 56.400 0.165 0.000 0.806 232 E CB -0.641 29.133 29.700 0.123 0.000 0.750 232 E HN 0.362 nan 8.360 nan 0.000 0.458 233 Q N 0.242 120.104 119.800 0.102 0.000 2.124 233 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 233 Q C 1.722 177.784 176.000 0.103 0.000 0.977 233 Q CA 0.988 56.840 55.803 0.082 0.000 0.850 233 Q CB -0.083 28.679 28.738 0.040 0.000 0.901 233 Q HN 0.241 nan 8.270 nan 0.000 0.429 234 N N 0.612 119.358 118.700 0.077 0.000 2.331 234 N HA -0.147 4.593 4.740 0.000 0.000 0.180 234 N C 1.496 177.045 175.510 0.064 0.000 1.019 234 N CA 0.711 53.806 53.050 0.074 0.000 0.881 234 N CB 0.014 38.463 38.487 -0.064 0.000 0.972 234 N HN 0.355 nan 8.380 nan 0.000 0.435 235 E N 0.857 121.107 120.200 0.084 0.000 2.058 235 E HA -0.218 4.132 4.350 0.000 0.000 0.194 235 E C 1.258 177.969 176.600 0.184 0.000 0.997 235 E CA 1.247 57.717 56.400 0.116 0.000 0.801 235 E CB 0.046 29.853 29.700 0.178 0.000 0.746 235 E HN 0.170 nan 8.360 nan 0.000 0.450 236 D N -0.509 119.992 120.400 0.168 0.000 2.084 236 D HA -0.202 4.438 4.640 0.000 0.000 0.196 236 D C 1.946 178.339 176.300 0.155 0.000 0.985 236 D CA 1.252 55.352 54.000 0.165 0.000 0.826 236 D CB -0.551 40.331 40.800 0.136 0.000 0.978 236 D HN 0.315 nan 8.370 nan 0.000 0.456 237 Y N 0.751 121.075 120.300 0.040 0.000 2.145 237 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 237 Y C 2.274 178.179 175.900 0.008 0.000 1.145 237 Y CA 1.599 59.710 58.100 0.019 0.000 1.148 237 Y CB -0.244 38.211 38.460 -0.008 0.000 0.981 237 Y HN -0.013 nan 8.280 nan 0.000 0.507 238 L N -1.295 119.825 121.223 -0.171 0.000 2.109 238 L HA -0.209 4.131 4.340 0.000 0.000 0.207 238 L C 2.121 178.832 176.870 -0.265 0.000 1.086 238 L CA 1.236 55.892 54.840 -0.307 0.000 0.760 238 L CB -0.695 41.229 42.059 -0.225 0.000 0.910 238 L HN 0.278 nan 8.230 nan 0.000 0.437 239 Y N -0.328 119.910 120.300 -0.105 0.000 2.293 239 Y HA -0.238 4.313 4.550 0.000 0.000 0.291 239 Y C 2.621 178.458 175.900 -0.104 0.000 1.137 239 Y CA 0.676 58.728 58.100 -0.080 0.000 1.202 239 Y CB -0.172 38.266 38.460 -0.037 0.000 0.990 239 Y HN 0.174 nan 8.280 nan 0.000 0.537 240 A N 0.137 122.968 122.820 0.018 0.000 1.930 240 A HA -0.153 4.167 4.320 0.000 0.000 0.217 240 A C 2.127 179.642 177.584 -0.115 0.000 1.175 240 A CA 1.297 53.310 52.037 -0.040 0.000 0.627 240 A CB -0.257 18.721 19.000 -0.038 0.000 0.815 240 A HN 0.160 nan 8.150 nan 0.000 0.443 241 K N -0.131 120.112 120.400 -0.262 0.000 2.148 241 K HA -0.033 4.287 4.320 0.000 0.000 0.204 241 K C 1.892 178.426 176.600 -0.111 0.000 1.050 241 K CA 0.712 56.861 56.287 -0.230 0.000 0.942 241 K CB -0.740 31.541 32.500 -0.366 0.000 0.724 241 K HN 0.478 nan 8.250 nan 0.000 0.446 242 L N 1.961 123.137 121.223 -0.079 0.000 2.056 242 L HA -0.161 4.179 4.340 0.000 0.000 0.207 242 L C 1.191 178.065 176.870 0.008 0.000 1.078 242 L CA 2.074 56.904 54.840 -0.017 0.000 0.749 242 L CB -0.759 41.324 42.059 0.039 0.000 0.901 242 L HN 0.086 nan 8.230 nan 0.000 0.433 243 D N -0.567 119.846 120.400 0.021 0.000 2.149 243 D HA -0.207 4.433 4.640 0.000 0.000 0.201 243 D C 2.082 178.380 176.300 -0.003 0.000 0.972 243 D CA 0.991 54.999 54.000 0.013 0.000 0.835 243 D CB -0.004 40.806 40.800 0.016 0.000 0.966 243 D HN 0.507 nan 8.370 nan 0.000 0.476 244 Q N 1.028 120.819 119.800 -0.015 0.000 2.096 244 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 244 Q C 2.065 178.056 176.000 -0.015 0.000 0.982 244 Q CA 2.195 57.990 55.803 -0.014 0.000 0.850 244 Q CB 0.048 28.774 28.738 -0.019 0.000 0.901 244 Q HN 0.277 nan 8.270 nan 0.000 0.422 245 S N 0.270 115.957 115.700 -0.023 0.000 2.368 245 S HA -0.161 4.309 4.470 0.000 0.000 0.225 245 S C 1.857 176.448 174.600 -0.015 0.000 1.030 245 S CA 1.005 59.191 58.200 -0.023 0.000 0.999 245 S CB -0.435 62.746 63.200 -0.031 0.000 0.844 245 S HN 0.417 nan 8.310 nan 0.000 0.459 246 R N 0.633 121.128 120.500 -0.008 0.000 2.096 246 R HA 0.064 4.404 4.340 0.000 0.000 0.235 246 R C 2.421 178.718 176.300 -0.005 0.000 1.127 246 R CA 1.261 57.359 56.100 -0.004 0.000 0.968 246 R CB -0.850 29.451 30.300 0.001 0.000 0.861 246 R HN 0.440 nan 8.270 nan 0.000 0.440 247 L N 1.152 122.372 121.223 -0.005 0.000 2.027 247 L HA -0.101 4.239 4.340 0.000 0.000 0.206 247 L C 1.927 178.794 176.870 -0.005 0.000 1.074 247 L CA 1.687 56.525 54.840 -0.004 0.000 0.745 247 L CB -0.151 41.907 42.059 -0.002 0.000 0.898 247 L HN 0.067 nan 8.230 nan 0.000 0.433 248 L N -0.427 120.792 121.223 -0.007 0.000 2.509 248 L HA 0.344 4.684 4.340 0.000 0.000 0.222 248 L C 0.720 177.584 176.870 -0.010 0.000 1.123 248 L CA 0.389 55.224 54.840 -0.008 0.000 0.856 248 L CB -0.963 41.091 42.059 -0.009 0.000 0.985 248 L HN 0.454 nan 8.230 nan 0.000 0.456 249 D N 0.000 120.393 120.400 -0.011 0.000 6.856 249 D HA 0.000 4.640 4.640 0.000 0.000 0.175 249 D CA 0.000 nan 54.000 nan 0.000 0.868 249 D CB 0.000 nan 40.800 nan 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683