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 3m2l_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYFSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 0.823 121.223 120.400 0.000 0.000 2.158 2 D HA -0.171 4.469 4.640 0.001 0.000 0.197 2 D C 2.189 178.490 176.300 0.002 0.000 0.995 2 D CA 2.496 56.496 54.000 0.001 0.000 0.846 2 D CB -0.010 40.789 40.800 -0.001 0.000 0.941 2 D HN 0.695 nan 8.370 nan 0.000 0.456 3 S N 0.079 115.780 115.700 0.002 0.000 2.442 3 S HA -0.157 4.314 4.470 0.001 0.000 0.236 3 S C 1.397 175.999 174.600 0.004 0.000 1.007 3 S CA 0.920 59.121 58.200 0.003 0.000 0.965 3 S CB -0.143 63.058 63.200 0.002 0.000 0.773 3 S HN 0.177 nan 8.310 nan 0.000 0.504 4 D N 2.083 122.486 120.400 0.005 0.000 2.312 4 D HA 0.035 4.676 4.640 0.001 0.000 0.211 4 D C 1.386 177.690 176.300 0.006 0.000 0.964 4 D CA 1.088 55.092 54.000 0.006 0.000 0.877 4 D CB -0.099 40.705 40.800 0.007 0.000 0.924 4 D HN 0.731 nan 8.370 nan 0.000 0.515 5 I N -2.302 118.271 120.570 0.005 0.000 3.654 5 I HA 0.243 4.413 4.170 0.001 0.000 0.337 5 I C -0.743 175.377 176.117 0.005 0.000 1.568 5 I CA -0.558 60.745 61.300 0.005 0.000 1.115 5 I CB -0.407 37.596 38.000 0.006 0.000 1.300 5 I HN -0.311 nan 8.210 nan 0.000 0.471 6 N N 1.372 120.074 118.700 0.004 0.000 2.725 6 N HA -0.174 4.566 4.740 0.001 0.000 0.249 6 N C -0.511 175.001 175.510 0.004 0.000 1.103 6 N CA 0.904 53.956 53.050 0.004 0.000 0.707 6 N CB -1.332 37.158 38.487 0.004 0.000 1.043 6 N HN 0.593 nan 8.380 nan 0.000 0.553 7 I N 0.175 120.747 120.570 0.003 0.000 2.441 7 I HA 0.152 4.322 4.170 0.001 0.000 0.295 7 I C 0.769 176.887 176.117 0.002 0.000 0.994 7 I CA -0.998 60.304 61.300 0.003 0.000 1.144 7 I CB 1.658 39.660 38.000 0.003 0.000 1.314 7 I HN 0.041 nan 8.210 nan 0.000 0.445 8 K N 4.558 124.960 120.400 0.002 0.000 2.491 8 K HA 0.037 4.357 4.320 0.001 0.000 0.279 8 K C -0.248 176.352 176.600 -0.001 0.000 1.026 8 K CA -0.023 56.264 56.287 0.001 0.000 1.070 8 K CB 0.394 32.895 32.500 0.001 0.000 0.887 8 K HN 0.603 nan 8.250 nan 0.000 0.481 9 T N 3.521 118.074 114.554 -0.002 0.000 2.891 9 T HA 0.057 4.408 4.350 0.001 0.000 0.296 9 T C 1.209 175.906 174.700 -0.005 0.000 1.025 9 T CA 1.087 63.185 62.100 -0.004 0.000 1.149 9 T CB 0.286 69.151 68.868 -0.004 0.000 1.007 9 T HN 0.906 nan 8.240 nan 0.000 0.528 10 G N 3.100 111.896 108.800 -0.008 0.000 2.234 10 G HA2 -0.356 3.604 3.960 0.001 0.000 0.260 10 G HA3 -0.356 3.604 3.960 0.001 0.000 0.260 10 G C 1.214 176.109 174.900 -0.009 0.000 0.987 10 G CA 0.607 45.700 45.100 -0.011 0.000 0.625 10 G HN 0.753 nan 8.290 nan 0.000 0.532 11 T N 0.923 115.474 114.554 -0.005 0.000 2.721 11 T HA -0.144 4.206 4.350 0.001 0.000 0.268 11 T C 2.467 177.166 174.700 -0.001 0.000 1.038 11 T CA 2.936 65.035 62.100 -0.001 0.000 1.145 11 T CB -0.448 68.421 68.868 0.002 0.000 0.858 11 T HN 1.254 nan 8.240 nan 0.000 0.459 12 T N -0.852 113.700 114.554 -0.004 0.000 3.105 12 T HA 0.144 4.494 4.350 0.001 0.000 0.253 12 T C 0.141 174.830 174.700 -0.017 0.000 1.047 12 T CA -0.505 61.593 62.100 -0.003 0.000 0.944 12 T CB 0.040 68.909 68.868 0.003 0.000 1.016 12 T HN 0.110 nan 8.240 nan 0.000 0.544 13 D N 1.349 121.733 120.400 -0.026 0.000 2.344 13 D HA 0.397 5.038 4.640 0.001 0.000 0.244 13 D C 0.214 176.475 176.300 -0.065 0.000 1.134 13 D CA -0.330 53.642 54.000 -0.046 0.000 0.930 13 D CB 1.352 42.128 40.800 -0.039 0.000 1.175 13 D HN 0.313 nan 8.370 nan 0.000 0.437 14 I N -0.406 120.098 120.570 -0.109 0.000 2.664 14 I HA 0.368 4.538 4.170 0.001 0.000 0.308 14 I C 1.494 177.563 176.117 -0.080 0.000 0.984 14 I CA 0.061 61.272 61.300 -0.148 0.000 1.213 14 I CB 1.573 39.384 38.000 -0.316 0.000 1.379 14 I HN 0.657 nan 8.210 nan 0.000 0.501 15 G N 2.581 111.350 108.800 -0.051 0.000 2.253 15 G HA2 -0.240 3.720 3.960 0.001 0.000 0.209 15 G HA3 -0.240 3.720 3.960 0.001 0.000 0.209 15 G C 0.287 175.189 174.900 0.003 0.000 0.997 15 G CA 0.035 45.128 45.100 -0.013 0.000 0.640 15 G HN 0.806 nan 8.290 nan 0.000 0.496 16 S N 0.422 116.121 115.700 -0.002 0.000 2.572 16 S HA 0.429 4.900 4.470 0.001 0.000 0.279 16 S C 0.850 175.458 174.600 0.014 0.000 1.341 16 S CA 0.842 59.045 58.200 0.006 0.000 1.043 16 S CB 1.156 64.358 63.200 0.002 0.000 0.887 16 S HN 1.181 nan 8.310 nan 0.000 0.516 17 N N 0.753 119.462 118.700 0.015 0.000 2.740 17 N HA -0.151 4.590 4.740 0.001 0.000 0.248 17 N C -1.127 174.398 175.510 0.025 0.000 1.062 17 N CA 1.229 54.290 53.050 0.018 0.000 0.704 17 N CB -1.241 37.256 38.487 0.017 0.000 0.968 17 N HN 0.849 nan 8.380 nan 0.000 0.547 18 T N 0.321 114.892 114.554 0.028 0.000 2.916 18 T HA 0.245 4.595 4.350 0.001 0.000 0.298 18 T C -0.218 174.506 174.700 0.040 0.000 1.031 18 T CA -0.347 61.775 62.100 0.038 0.000 0.993 18 T CB 1.887 70.783 68.868 0.045 0.000 1.045 18 T HN -0.040 nan 8.240 nan 0.000 0.454 19 T N 3.010 117.590 114.554 0.042 0.000 2.737 19 T HA 0.376 4.726 4.350 0.001 0.000 0.296 19 T C 0.284 175.018 174.700 0.058 0.000 0.922 19 T CA -0.319 61.805 62.100 0.041 0.000 1.079 19 T CB 0.193 69.081 68.868 0.034 0.000 0.892 19 T HN 0.332 nan 8.240 nan 0.000 0.514 20 V N 5.751 125.700 119.914 0.058 0.000 2.465 20 V HA 0.340 4.460 4.120 0.001 0.000 0.279 20 V C 0.301 176.440 176.094 0.075 0.000 1.045 20 V CA -0.797 61.550 62.300 0.079 0.000 0.938 20 V CB 1.155 33.018 31.823 0.067 0.000 0.986 20 V HN 0.616 nan 8.190 nan 0.000 0.467 21 K N 3.755 124.229 120.400 0.123 0.000 2.240 21 K HA 0.560 4.881 4.320 0.001 0.000 0.271 21 K C 0.077 176.735 176.600 0.097 0.000 1.018 21 K CA -0.236 56.121 56.287 0.117 0.000 0.874 21 K CB 1.802 34.388 32.500 0.143 0.000 1.098 21 K HN 0.932 nan 8.250 nan 0.000 0.458 22 T N -1.284 113.214 114.554 -0.094 0.000 2.930 22 T HA 0.868 5.219 4.350 0.001 0.000 0.290 22 T C 0.181 174.444 174.700 -0.728 0.000 1.052 22 T CA -0.994 60.832 62.100 -0.457 0.000 1.017 22 T CB 2.314 70.935 68.868 -0.411 0.000 1.137 22 T HN 0.506 nan 8.240 nan 0.000 0.511 23 G N -0.034 107.872 108.800 -1.489 0.000 2.677 23 G HA2 0.581 4.541 3.960 0.001 0.000 0.291 23 G HA3 0.581 4.541 3.960 0.001 0.000 0.291 23 G C -2.215 172.181 174.900 -0.839 0.000 1.435 23 G CA -0.675 43.705 45.100 -1.200 0.000 0.826 23 G HN 0.711 nan 8.290 nan 0.000 0.491 24 D N -0.096 120.151 120.400 -0.256 0.000 2.787 24 D HA 0.584 5.225 4.640 0.001 0.000 0.246 24 D C -1.145 175.198 176.300 0.072 0.000 1.150 24 D CA -0.267 53.720 54.000 -0.021 0.000 0.864 24 D CB 2.462 43.300 40.800 0.064 0.000 1.481 24 D HN 0.065 nan 8.370 nan 0.000 0.509 25 L N 2.627 123.916 121.223 0.111 0.000 2.441 25 L HA 0.421 4.761 4.340 0.001 0.000 0.270 25 L C -0.623 176.310 176.870 0.106 0.000 0.973 25 L CA -0.892 54.038 54.840 0.149 0.000 0.842 25 L CB 1.751 43.959 42.059 0.248 0.000 1.239 25 L HN 0.122 nan 8.230 nan 0.000 0.406 26 V N 2.427 122.392 119.914 0.085 0.000 2.555 26 V HA 0.793 4.913 4.120 0.001 0.000 0.302 26 V C -0.134 175.994 176.094 0.057 0.000 1.038 26 V CA -0.384 61.941 62.300 0.043 0.000 0.887 26 V CB 2.229 34.105 31.823 0.088 0.000 0.991 26 V HN 0.813 nan 8.190 nan 0.000 0.434 27 T N 4.130 118.695 114.554 0.018 0.000 2.928 27 T HA 0.440 4.790 4.350 0.001 0.000 0.296 27 T C -1.411 173.344 174.700 0.092 0.000 1.000 27 T CA -0.394 61.728 62.100 0.037 0.000 0.989 27 T CB 1.209 70.060 68.868 -0.028 0.000 1.005 27 T HN 0.571 nan 8.240 nan 0.000 0.442 28 Y N 2.799 123.114 120.300 0.025 0.000 2.328 28 Y HA 0.453 5.003 4.550 0.001 0.000 0.337 28 Y C -0.536 175.377 175.900 0.022 0.000 0.966 28 Y CA -0.810 57.324 58.100 0.056 0.000 1.136 28 Y CB 0.958 39.475 38.460 0.095 0.000 1.170 28 Y HN 0.502 nan 8.280 nan 0.000 0.470 29 D N 6.353 126.368 120.400 -0.642 0.000 2.428 29 D HA 0.163 4.804 4.640 0.001 0.000 0.221 29 D C 0.315 176.160 176.300 -0.757 0.000 1.123 29 D CA -0.079 53.618 54.000 -0.505 0.000 0.869 29 D CB 1.114 41.754 40.800 -0.267 0.000 1.032 29 D HN 0.740 nan 8.370 nan 0.000 0.506 30 K N 2.466 122.529 120.400 -0.561 0.000 1.987 30 K HA -0.215 4.105 4.320 0.001 0.000 0.216 30 K C 1.637 178.142 176.600 -0.158 0.000 1.051 30 K CA 1.258 57.365 56.287 -0.299 0.000 0.942 30 K CB 0.045 32.520 32.500 -0.041 0.000 0.722 30 K HN 0.483 nan 8.250 nan 0.000 0.444 31 E N 0.872 121.006 120.200 -0.111 0.000 2.097 31 E HA -0.215 4.136 4.350 0.001 0.000 0.196 31 E C 1.321 177.883 176.600 -0.064 0.000 1.000 31 E CA 1.272 57.633 56.400 -0.065 0.000 0.804 31 E CB 0.091 29.761 29.700 -0.051 0.000 0.740 31 E HN 0.264 nan 8.360 nan 0.000 0.454 32 N N -0.471 118.175 118.700 -0.090 0.000 2.280 32 N HA 0.038 4.779 4.740 0.001 0.000 0.192 32 N C 0.312 175.805 175.510 -0.029 0.000 1.109 32 N CA 0.835 53.858 53.050 -0.046 0.000 0.855 32 N CB 1.024 39.497 38.487 -0.024 0.000 0.974 32 N HN 0.259 nan 8.380 nan 0.000 0.482 33 G N 1.825 110.571 108.800 -0.090 0.000 2.372 33 G HA2 -0.281 3.680 3.960 0.001 0.000 0.297 33 G HA3 -0.281 3.680 3.960 0.001 0.000 0.297 33 G C -0.253 174.700 174.900 0.089 0.000 1.005 33 G CA 0.244 45.355 45.100 0.017 0.000 1.173 33 G HN 0.232 nan 8.290 nan 0.000 0.511 34 M N 0.655 120.221 119.600 -0.056 0.000 2.204 34 M HA 0.276 4.756 4.480 0.001 0.000 0.293 34 M C -0.139 176.272 176.300 0.184 0.000 0.994 34 M CA -0.692 54.676 55.300 0.113 0.000 0.925 34 M CB 2.166 34.821 32.600 0.090 0.000 1.577 34 M HN 0.393 nan 8.290 nan 0.000 0.439 35 H N 4.625 123.851 119.070 0.261 0.000 2.761 35 H HA 0.349 4.906 4.556 0.001 0.000 0.284 35 H C -1.203 174.168 175.328 0.072 0.000 1.105 35 H CA -0.262 55.944 56.048 0.265 0.000 1.352 35 H CB 0.773 30.642 29.762 0.179 0.000 1.423 35 H HN 0.618 nan 8.280 nan 0.000 0.464 36 K N 5.121 125.331 120.400 -0.318 0.000 2.265 36 K HA 0.245 4.565 4.320 0.001 0.000 0.267 36 K C -0.372 175.998 176.600 -0.383 0.000 0.994 36 K CA -0.912 55.078 56.287 -0.495 0.000 0.860 36 K CB 1.870 33.956 32.500 -0.690 0.000 1.099 36 K HN 0.358 nan 8.250 nan 0.000 0.448 37 K N 3.208 123.443 120.400 -0.275 0.000 2.397 37 K HA 0.346 4.667 4.320 0.001 0.000 0.253 37 K C -1.442 175.145 176.600 -0.022 0.000 0.932 37 K CA -0.708 55.490 56.287 -0.147 0.000 0.795 37 K CB 1.967 34.364 32.500 -0.171 0.000 1.159 37 K HN 0.359 nan 8.250 nan 0.000 0.424 38 V N 5.568 125.484 119.914 0.004 0.000 2.384 38 V HA 0.419 4.540 4.120 0.001 0.000 0.287 38 V C -0.759 175.385 176.094 0.083 0.000 1.020 38 V CA -0.869 61.430 62.300 -0.001 0.000 0.850 38 V CB 1.061 32.766 31.823 -0.196 0.000 0.987 38 V HN 0.652 nan 8.190 nan 0.000 0.436 39 F N 8.134 128.057 119.950 -0.045 0.000 2.402 39 F HA 0.705 5.232 4.527 0.001 0.000 0.355 39 F C -0.499 175.269 175.800 -0.053 0.000 1.123 39 F CA -0.871 57.077 58.000 -0.087 0.000 1.021 39 F CB 0.800 39.743 39.000 -0.096 0.000 1.160 39 F HN 0.581 nan 8.300 nan 0.000 0.451 40 Y N 1.960 121.850 120.300 -0.684 0.000 2.549 40 Y HA 0.856 5.407 4.550 0.001 0.000 0.339 40 Y C -1.114 174.390 175.900 -0.659 0.000 1.053 40 Y CA -1.487 56.274 58.100 -0.566 0.000 1.105 40 Y CB 1.664 39.840 38.460 -0.472 0.000 1.258 40 Y HN 0.385 nan 8.280 nan 0.000 0.478 41 S N 2.136 117.691 115.700 -0.243 0.000 2.668 41 S HA 0.440 4.910 4.470 0.001 0.000 0.277 41 S C -1.590 172.950 174.600 -0.101 0.000 1.170 41 S CA -0.660 57.447 58.200 -0.154 0.000 0.994 41 S CB 0.322 63.469 63.200 -0.088 0.000 1.051 41 S HN 0.546 nan 8.310 nan 0.000 0.484 42 F N 2.733 122.725 119.950 0.069 0.000 2.411 42 F HA 0.523 5.050 4.527 0.001 0.000 0.350 42 F C 0.334 176.187 175.800 0.089 0.000 1.114 42 F CA -0.512 57.537 58.000 0.082 0.000 1.135 42 F CB 0.680 39.722 39.000 0.070 0.000 1.120 42 F HN 0.377 nan 8.300 nan 0.000 0.495 43 I N 3.334 124.067 120.570 0.272 0.000 2.420 43 I HA 0.169 4.339 4.170 0.001 0.000 0.282 43 I C -0.794 175.453 176.117 0.216 0.000 1.019 43 I CA -0.461 60.953 61.300 0.189 0.000 1.130 43 I CB 1.388 39.456 38.000 0.113 0.000 1.262 43 I HN 0.415 nan 8.210 nan 0.000 0.454 44 D N 5.466 125.979 120.400 0.189 0.000 2.590 44 D HA 0.066 4.706 4.640 0.001 0.000 0.280 44 D C -0.314 176.059 176.300 0.122 0.000 1.197 44 D CA -0.299 53.804 54.000 0.171 0.000 0.967 44 D CB 0.337 41.231 40.800 0.157 0.000 0.987 44 D HN 0.311 nan 8.370 nan 0.000 0.508 45 D N 1.813 122.286 120.400 0.122 0.000 2.338 45 D HA 0.010 4.650 4.640 0.001 0.000 0.255 45 D C 0.976 177.342 176.300 0.110 0.000 1.237 45 D CA -0.200 53.857 54.000 0.095 0.000 0.883 45 D CB 0.975 41.814 40.800 0.065 0.000 1.087 45 D HN -0.000 nan 8.370 nan 0.000 0.485 46 K N 2.878 123.325 120.400 0.078 0.000 2.442 46 K HA -0.052 4.268 4.320 0.001 0.000 0.198 46 K C 0.589 177.229 176.600 0.066 0.000 1.044 46 K CA 0.381 56.707 56.287 0.065 0.000 0.948 46 K CB 0.051 32.578 32.500 0.045 0.000 0.762 46 K HN 0.434 nan 8.250 nan 0.000 0.472 47 N N 0.336 119.084 118.700 0.081 0.000 2.270 47 N HA -0.053 4.687 4.740 0.001 0.000 0.198 47 N C -0.326 175.263 175.510 0.131 0.000 1.117 47 N CA 0.147 53.243 53.050 0.078 0.000 0.845 47 N CB 0.143 38.666 38.487 0.059 0.000 0.980 47 N HN 0.220 nan 8.380 nan 0.000 0.486 48 H N 0.905 119.984 119.070 0.015 0.000 2.492 48 H HA 0.227 4.783 4.556 0.001 0.000 0.345 48 H C 1.110 176.442 175.328 0.006 0.000 1.136 48 H CA -0.774 55.281 56.048 0.013 0.000 1.202 48 H CB 0.866 30.641 29.762 0.022 0.000 1.524 48 H HN -0.021 nan 8.280 nan 0.000 0.506 49 N N 3.103 121.603 118.700 -0.333 0.000 2.609 49 N HA -0.053 4.687 4.740 0.001 0.000 0.190 49 N C -0.622 174.751 175.510 -0.228 0.000 1.157 49 N CA 0.553 53.459 53.050 -0.240 0.000 0.918 49 N CB 0.190 38.543 38.487 -0.224 0.000 0.978 49 N HN 0.463 nan 8.380 nan 0.000 0.448 50 K N -0.507 119.745 120.400 -0.246 0.000 2.556 50 K HA 0.308 4.628 4.320 0.001 0.000 0.274 50 K C -0.926 175.704 176.600 0.049 0.000 0.966 50 K CA -0.776 55.444 56.287 -0.113 0.000 0.865 50 K CB 2.251 34.663 32.500 -0.148 0.000 1.444 50 K HN -0.109 nan 8.250 nan 0.000 0.433 51 K N 1.495 121.904 120.400 0.015 0.000 2.202 51 K HA 0.416 4.736 4.320 0.001 0.000 0.264 51 K C -0.465 176.267 176.600 0.221 0.000 1.010 51 K CA -0.262 56.113 56.287 0.147 0.000 0.940 51 K CB 0.520 33.107 32.500 0.145 0.000 0.983 51 K HN 0.292 nan 8.250 nan 0.000 0.475 52 L N 2.658 124.102 121.223 0.367 0.000 2.388 52 L HA 0.498 4.838 4.340 0.001 0.000 0.264 52 L C -1.313 175.781 176.870 0.373 0.000 0.998 52 L CA -1.274 53.777 54.840 0.353 0.000 0.817 52 L CB 1.735 43.923 42.059 0.216 0.000 1.338 52 L HN 0.420 nan 8.230 nan 0.000 0.414 53 L N 2.999 124.379 121.223 0.261 0.000 2.376 53 L HA 0.593 4.933 4.340 0.001 0.000 0.275 53 L C -1.026 175.805 176.870 -0.065 0.000 0.987 53 L CA -0.324 54.436 54.840 -0.134 0.000 0.828 53 L CB 1.984 43.746 42.059 -0.495 0.000 1.249 53 L HN 0.240 nan 8.230 nan 0.000 0.409 54 V N 6.719 126.575 119.914 -0.096 0.000 2.370 54 V HA 0.477 4.597 4.120 0.001 0.000 0.283 54 V C 0.078 176.153 176.094 -0.031 0.000 1.023 54 V CA -0.312 61.984 62.300 -0.007 0.000 0.857 54 V CB 1.352 33.196 31.823 0.035 0.000 0.985 54 V HN 0.594 nan 8.190 nan 0.000 0.443 55 I N 5.886 126.470 120.570 0.023 0.000 2.355 55 I HA 0.492 4.662 4.170 0.001 0.000 0.288 55 I C 0.142 176.321 176.117 0.103 0.000 0.999 55 I CA -0.451 60.863 61.300 0.024 0.000 1.163 55 I CB 1.259 39.255 38.000 -0.007 0.000 1.316 55 I HN 0.468 nan 8.210 nan 0.000 0.454 56 R N 4.057 124.632 120.500 0.124 0.000 2.295 56 R HA 0.406 4.746 4.340 0.001 0.000 0.324 56 R C -0.397 175.956 176.300 0.088 0.000 0.968 56 R CA -0.578 55.595 56.100 0.121 0.000 0.837 56 R CB 1.701 32.096 30.300 0.158 0.000 1.133 56 R HN 0.571 nan 8.270 nan 0.000 0.450 57 T N 0.580 115.170 114.554 0.061 0.000 2.743 57 T HA 0.419 4.769 4.350 0.001 0.000 0.292 57 T C 0.090 174.767 174.700 -0.039 0.000 0.972 57 T CA -0.763 61.396 62.100 0.098 0.000 0.967 57 T CB 1.480 70.485 68.868 0.227 0.000 0.926 57 T HN 0.424 nan 8.240 nan 0.000 0.459 58 K N 1.887 122.286 120.400 -0.003 0.000 2.041 58 K HA 0.857 5.178 4.320 0.001 0.000 0.277 58 K C 0.814 177.395 176.600 -0.031 0.000 0.965 58 K CA -0.675 55.537 56.287 -0.124 0.000 1.138 58 K CB 0.316 32.733 32.500 -0.139 0.000 3.194 58 K HN 0.901 nan 8.250 nan 0.000 1.085 59 G N 0.009 108.761 108.800 -0.080 0.000 2.568 59 G HA2 -0.161 3.799 3.960 0.001 0.000 0.222 59 G HA3 -0.161 3.799 3.960 0.001 0.000 0.222 59 G C -0.995 173.918 174.900 0.022 0.000 1.321 59 G CA -0.370 44.714 45.100 -0.027 0.000 0.893 59 G HN 0.483 nan 8.290 nan 0.000 0.569 60 T N 0.071 114.708 114.554 0.138 0.000 3.105 60 T HA 0.542 4.892 4.350 0.001 0.000 0.321 60 T C -0.323 174.477 174.700 0.166 0.000 1.135 60 T CA -0.389 61.743 62.100 0.054 0.000 1.053 60 T CB 1.404 70.290 68.868 0.029 0.000 1.133 60 T HN 0.733 nan 8.240 nan 0.000 0.463 61 I N 2.811 123.459 120.570 0.130 0.000 2.307 61 I HA 0.514 4.685 4.170 0.001 0.000 0.289 61 I C 0.956 177.214 176.117 0.236 0.000 1.021 61 I CA -0.783 60.674 61.300 0.262 0.000 1.224 61 I CB 1.068 39.311 38.000 0.405 0.000 1.376 61 I HN 0.766 nan 8.210 nan 0.000 0.470 62 A N 4.702 127.664 122.820 0.236 0.000 2.520 62 A HA 0.311 4.632 4.320 0.001 0.000 0.235 62 A C 1.436 179.204 177.584 0.308 0.000 1.065 62 A CA 0.503 52.666 52.037 0.211 0.000 0.764 62 A CB 0.225 19.332 19.000 0.178 0.000 1.002 62 A HN 0.947 nan 8.150 nan 0.000 0.502 63 G N -0.559 108.416 108.800 0.292 0.000 2.404 63 G HA2 0.070 4.030 3.960 0.001 0.000 0.214 63 G HA3 0.070 4.030 3.960 0.001 0.000 0.214 63 G C 0.568 175.620 174.900 0.253 0.000 1.189 63 G CA 0.773 46.100 45.100 0.378 0.000 0.789 63 G HN 1.007 nan 8.290 nan 0.000 0.533 64 Q N -1.782 118.132 119.800 0.189 0.000 2.493 64 Q HA -0.229 4.111 4.340 0.001 0.000 0.278 64 Q C -0.551 175.526 176.000 0.128 0.000 1.216 64 Q CA 0.176 56.054 55.803 0.125 0.000 0.875 64 Q CB -2.161 26.619 28.738 0.069 0.000 1.262 64 Q HN 0.647 nan 8.270 nan 0.000 0.468 65 Y N 1.972 122.287 120.300 0.024 0.000 2.650 65 Y HA 0.219 4.769 4.550 0.001 0.000 0.342 65 Y C 0.431 176.293 175.900 -0.064 0.000 1.110 65 Y CA 0.639 58.723 58.100 -0.027 0.000 1.438 65 Y CB 0.243 38.660 38.460 -0.071 0.000 1.181 65 Y HN 0.236 nan 8.280 nan 0.000 0.526 66 R N 3.662 124.025 120.500 -0.228 0.000 2.644 66 R HA 0.477 4.817 4.340 0.001 0.000 0.257 66 R C -2.254 173.926 176.300 -0.200 0.000 1.082 66 R CA -1.061 54.937 56.100 -0.170 0.000 0.927 66 R CB 0.414 30.694 30.300 -0.034 0.000 1.258 66 R HN 0.447 nan 8.270 nan 0.000 0.459 67 V N 5.271 125.083 119.914 -0.170 0.000 2.446 67 V HA 0.139 4.259 4.120 0.001 0.000 0.276 67 V C -0.102 176.007 176.094 0.025 0.000 1.030 67 V CA 0.337 62.577 62.300 -0.100 0.000 1.033 67 V CB -0.153 31.675 31.823 0.007 0.000 0.993 67 V HN 0.862 nan 8.190 nan 0.000 0.477 68 Y N 4.366 124.610 120.300 -0.093 0.000 2.500 68 Y HA 0.457 5.008 4.550 0.001 0.000 0.284 68 Y C 1.223 177.121 175.900 -0.002 0.000 1.118 68 Y CA 0.460 58.514 58.100 -0.077 0.000 1.241 68 Y CB -0.479 37.880 38.460 -0.168 0.000 1.171 68 Y HN 0.564 nan 8.280 nan 0.000 0.540 69 S N 0.440 115.439 115.700 -1.169 0.000 2.578 69 S HA 0.534 5.004 4.470 0.001 0.000 0.301 69 S C -1.158 173.262 174.600 -0.301 0.000 1.091 69 S CA -0.591 57.158 58.200 -0.752 0.000 1.032 69 S CB 1.304 63.910 63.200 -0.989 0.000 1.064 69 S HN 0.471 nan 8.310 nan 0.000 0.508 70 E N 2.379 122.492 120.200 -0.145 0.000 2.404 70 E HA 0.187 4.538 4.350 0.001 0.000 0.298 70 E C -1.671 174.924 176.600 -0.010 0.000 0.908 70 E CA -0.192 56.184 56.400 -0.039 0.000 0.808 70 E CB 0.884 30.576 29.700 -0.013 0.000 1.380 70 E HN 0.682 nan 8.360 nan 0.000 0.392 71 E N 2.830 123.041 120.200 0.018 0.000 2.114 71 E HA 0.478 4.828 4.350 0.001 0.000 0.266 71 E C 0.386 177.015 176.600 0.048 0.000 0.896 71 E CA 0.021 56.439 56.400 0.030 0.000 0.750 71 E CB 1.684 31.404 29.700 0.034 0.000 1.121 71 E HN 0.846 nan 8.360 nan 0.000 0.413 72 G N 3.085 111.907 108.800 0.037 0.000 2.514 72 G HA2 -0.306 3.654 3.960 0.001 0.000 0.265 72 G HA3 -0.306 3.654 3.960 0.001 0.000 0.265 72 G C 0.422 175.350 174.900 0.046 0.000 1.150 72 G CA 0.093 45.217 45.100 0.041 0.000 0.959 72 G HN 0.714 nan 8.290 nan 0.000 0.556 73 A N -0.862 121.994 122.820 0.059 0.000 2.653 73 A HA 0.559 4.879 4.320 0.001 0.000 0.248 73 A C 0.889 178.551 177.584 0.130 0.000 1.211 73 A CA 1.045 53.120 52.037 0.064 0.000 0.991 73 A CB 0.264 19.279 19.000 0.025 0.000 1.252 73 A HN 0.652 nan 8.150 nan 0.000 0.593 74 N N -0.167 118.633 118.700 0.167 0.000 2.291 74 N HA 0.188 4.928 4.740 0.001 0.000 0.244 74 N C -0.594 175.135 175.510 0.365 0.000 1.216 74 N CA 0.022 53.250 53.050 0.297 0.000 0.879 74 N CB 0.701 39.298 38.487 0.183 0.000 1.167 74 N HN 0.246 nan 8.380 nan 0.000 0.515 75 K N 1.073 121.627 120.400 0.256 0.000 2.619 75 K HA 0.355 4.675 4.320 0.001 0.000 0.251 75 K C -1.882 174.810 176.600 0.153 0.000 0.987 75 K CA -0.340 56.084 56.287 0.230 0.000 0.844 75 K CB 1.725 34.330 32.500 0.174 0.000 1.237 75 K HN -0.083 nan 8.250 nan 0.000 0.447 76 S N 1.839 117.639 115.700 0.168 0.000 2.579 76 S HA 0.828 5.298 4.470 0.001 0.000 0.272 76 S C -1.276 173.499 174.600 0.292 0.000 1.141 76 S CA -0.503 57.799 58.200 0.171 0.000 0.843 76 S CB 1.687 65.002 63.200 0.192 0.000 1.122 76 S HN 0.722 nan 8.310 nan 0.000 0.468 77 G N 1.242 110.138 108.800 0.160 0.000 2.542 77 G HA2 0.669 4.629 3.960 0.001 0.000 0.311 77 G HA3 0.669 4.629 3.960 0.001 0.000 0.311 77 G C -1.844 173.193 174.900 0.228 0.000 1.298 77 G CA -0.557 44.698 45.100 0.259 0.000 0.973 77 G HN 0.769 nan 8.290 nan 0.000 0.487 78 L N 1.980 123.306 121.223 0.171 0.000 2.356 78 L HA 0.847 5.187 4.340 0.001 0.000 0.277 78 L C 0.175 177.115 176.870 0.117 0.000 0.996 78 L CA -0.644 54.091 54.840 -0.175 0.000 0.822 78 L CB 1.808 43.285 42.059 -0.970 0.000 1.256 78 L HN 0.697 nan 8.230 nan 0.000 0.413 79 A N 6.060 128.874 122.820 -0.011 0.000 2.274 79 A HA 0.717 5.038 4.320 0.001 0.000 0.309 79 A C -1.149 176.443 177.584 0.014 0.000 1.226 79 A CA -0.489 51.523 52.037 -0.043 0.000 0.853 79 A CB 0.248 19.010 19.000 -0.397 0.000 1.146 79 A HN 0.802 nan 8.150 nan 0.000 0.518 80 W N 2.659 123.901 121.300 -0.097 0.000 3.032 80 W HA 0.579 5.240 4.660 0.001 0.000 0.335 80 W C -3.318 173.205 176.519 0.007 0.000 1.154 80 W CA -2.994 54.306 57.345 -0.075 0.000 1.204 80 W CB 1.226 30.604 29.460 -0.137 0.000 1.416 80 W HN 0.423 nan 8.180 nan 0.000 0.521 81 P HA 0.031 nan 4.420 nan 0.000 0.274 81 P C 0.800 178.000 177.300 -0.166 0.000 1.291 81 P CA 0.245 63.252 63.100 -0.155 0.000 0.815 81 P CB 0.987 32.587 31.700 -0.168 0.000 0.897 82 S N 2.862 118.250 115.700 -0.520 0.000 2.524 82 S HA 0.419 4.889 4.470 0.001 0.000 0.216 82 S C 0.703 175.260 174.600 -0.072 0.000 0.987 82 S CA -0.047 57.890 58.200 -0.437 0.000 0.909 82 S CB 0.053 62.818 63.200 -0.726 0.000 0.781 82 S HN 0.606 nan 8.310 nan 0.000 0.521 83 A N 0.343 123.036 122.820 -0.212 0.000 2.577 83 A HA 0.687 5.008 4.320 0.001 0.000 0.297 83 A C -1.654 175.736 177.584 -0.325 0.000 1.060 83 A CA -0.755 51.211 52.037 -0.119 0.000 0.697 83 A CB 0.661 19.638 19.000 -0.037 0.000 1.281 83 A HN 0.253 nan 8.150 nan 0.000 0.402 84 F N 1.128 121.124 119.950 0.078 0.000 2.495 84 F HA 0.709 5.236 4.527 0.000 0.000 0.327 84 F C 0.425 176.262 175.800 0.063 0.000 1.103 84 F CA -0.230 57.806 58.000 0.059 0.000 0.949 84 F CB 2.596 41.589 39.000 -0.012 0.000 1.142 84 F HN 0.508 nan 8.300 nan 0.000 0.457 85 K N 1.833 122.392 120.400 0.267 0.000 2.502 85 K HA 0.824 5.144 4.320 0.001 0.000 0.257 85 K C -1.797 174.902 176.600 0.165 0.000 0.938 85 K CA -1.015 55.390 56.287 0.196 0.000 0.819 85 K CB 3.237 35.810 32.500 0.122 0.000 1.333 85 K HN 0.322 nan 8.250 nan 0.000 0.434 86 V N 2.326 122.356 119.914 0.193 0.000 2.686 86 V HA 0.370 4.490 4.120 0.001 0.000 0.306 86 V C -1.135 175.107 176.094 0.246 0.000 1.065 86 V CA -0.794 61.595 62.300 0.148 0.000 0.894 86 V CB 1.849 33.803 31.823 0.219 0.000 1.004 86 V HN 0.735 nan 8.190 nan 0.000 0.424 87 Q N 4.297 124.233 119.800 0.227 0.000 2.389 87 Q HA 0.789 5.130 4.340 0.001 0.000 0.277 87 Q C -1.905 174.216 176.000 0.201 0.000 1.082 87 Q CA -0.896 55.008 55.803 0.169 0.000 0.810 87 Q CB 3.198 31.994 28.738 0.096 0.000 1.374 87 Q HN 0.515 nan 8.270 nan 0.000 0.422 88 L N 1.531 122.846 121.223 0.153 0.000 2.386 88 L HA 0.531 4.871 4.340 0.001 0.000 0.271 88 L C -0.833 176.096 176.870 0.099 0.000 0.993 88 L CA -0.305 54.629 54.840 0.157 0.000 0.819 88 L CB 2.191 44.361 42.059 0.184 0.000 1.294 88 L HN 0.580 nan 8.230 nan 0.000 0.414 89 Q N 2.780 122.642 119.800 0.104 0.000 2.271 89 Q HA 0.664 5.005 4.340 0.001 0.000 0.268 89 Q C -1.923 174.128 176.000 0.085 0.000 1.021 89 Q CA -0.525 55.324 55.803 0.077 0.000 0.802 89 Q CB 1.887 30.662 28.738 0.061 0.000 1.282 89 Q HN 0.601 nan 8.270 nan 0.000 0.431 90 L N 4.931 126.201 121.223 0.078 0.000 2.325 90 L HA 0.613 4.954 4.340 0.001 0.000 0.279 90 L C -2.114 174.796 176.870 0.067 0.000 1.054 90 L CA -2.139 52.752 54.840 0.085 0.000 0.804 90 L CB 1.278 43.396 42.059 0.097 0.000 1.200 90 L HN 0.558 nan 8.230 nan 0.000 0.436 91 P HA 0.077 nan 4.420 nan 0.000 0.272 91 P C -0.455 176.872 177.300 0.045 0.000 1.230 91 P CA -0.235 62.896 63.100 0.051 0.000 0.788 91 P CB 0.629 32.360 31.700 0.051 0.000 0.949 92 D N -0.273 120.147 120.400 0.034 0.000 2.178 92 D HA -0.134 4.506 4.640 0.001 0.000 0.202 92 D C 0.852 177.169 176.300 0.027 0.000 0.974 92 D CA 0.999 55.015 54.000 0.027 0.000 0.841 92 D CB -0.477 40.335 40.800 0.020 0.000 0.953 92 D HN 0.455 nan 8.370 nan 0.000 0.478 93 N N 1.182 119.900 118.700 0.030 0.000 2.623 93 N HA -0.025 4.716 4.740 0.001 0.000 0.263 93 N C -0.526 175.007 175.510 0.038 0.000 1.218 93 N CA 0.301 53.368 53.050 0.029 0.000 0.949 93 N CB 0.336 38.839 38.487 0.026 0.000 1.270 93 N HN 0.098 nan 8.380 nan 0.000 0.507 94 E N 0.448 120.674 120.200 0.043 0.000 2.199 94 E HA 0.101 4.452 4.350 0.001 0.000 0.269 94 E C 0.280 176.905 176.600 0.040 0.000 0.899 94 E CA -0.625 55.809 56.400 0.057 0.000 0.772 94 E CB 3.076 32.825 29.700 0.082 0.000 1.155 94 E HN -0.041 nan 8.360 nan 0.000 0.408 95 V N 1.620 121.551 119.914 0.028 0.000 3.174 95 V HA 0.167 4.287 4.120 0.001 0.000 0.254 95 V C 0.675 176.757 176.094 -0.019 0.000 1.120 95 V CA 1.043 63.339 62.300 -0.006 0.000 1.114 95 V CB 0.049 31.852 31.823 -0.033 0.000 0.756 95 V HN 0.686 nan 8.190 nan 0.000 0.467 96 A N 0.559 123.385 122.820 0.010 0.000 2.466 96 A HA 0.488 4.809 4.320 0.001 0.000 0.238 96 A C -0.026 177.593 177.584 0.058 0.000 1.074 96 A CA 0.180 52.228 52.037 0.018 0.000 0.774 96 A CB 0.158 19.274 19.000 0.195 0.000 1.015 96 A HN 0.714 nan 8.150 nan 0.000 0.498 97 Q N 0.111 119.945 119.800 0.056 0.000 2.451 97 Q HA 0.531 4.871 4.340 0.001 0.000 0.281 97 Q C -1.210 174.854 176.000 0.106 0.000 1.099 97 Q CA -0.661 55.184 55.803 0.071 0.000 0.806 97 Q CB 2.349 31.110 28.738 0.038 0.000 1.419 97 Q HN 0.708 nan 8.270 nan 0.000 0.427 98 I N 1.205 121.844 120.570 0.116 0.000 2.396 98 I HA 0.023 4.193 4.170 0.001 0.000 0.289 98 I C 0.824 177.023 176.117 0.137 0.000 1.056 98 I CA 0.377 61.770 61.300 0.154 0.000 1.365 98 I CB 1.173 39.276 38.000 0.173 0.000 1.407 98 I HN 0.697 nan 8.210 nan 0.000 0.509 99 S N 3.701 119.463 115.700 0.103 0.000 2.527 99 S HA 0.116 4.587 4.470 0.001 0.000 0.227 99 S C 0.225 174.754 174.600 -0.118 0.000 1.059 99 S CA 0.248 58.465 58.200 0.029 0.000 0.919 99 S CB 0.279 63.504 63.200 0.041 0.000 0.805 99 S HN 0.760 nan 8.310 nan 0.000 0.500 100 D N -1.284 119.011 120.400 -0.174 0.000 2.643 100 D HA 0.523 5.164 4.640 0.001 0.000 0.283 100 D C -1.869 174.202 176.300 -0.381 0.000 1.242 100 D CA -0.365 53.311 54.000 -0.539 0.000 0.863 100 D CB 1.829 42.489 40.800 -0.234 0.000 1.382 100 D HN 0.314 nan 8.370 nan 0.000 0.444 101 Y N -1.479 118.956 120.300 0.225 0.000 2.620 101 Y HA 0.600 5.150 4.550 0.001 0.000 0.331 101 Y C -1.790 174.393 175.900 0.471 0.000 1.173 101 Y CA -1.258 57.056 58.100 0.358 0.000 1.076 101 Y CB 1.107 39.724 38.460 0.263 0.000 1.336 101 Y HN 0.358 nan 8.280 nan 0.000 0.459 102 Y N 2.748 123.399 120.300 0.586 0.000 2.521 102 Y HA 0.608 5.159 4.550 0.001 0.000 0.332 102 Y C -2.974 173.140 175.900 0.357 0.000 1.121 102 Y CA -2.139 56.208 58.100 0.413 0.000 1.037 102 Y CB 2.954 41.544 38.460 0.218 0.000 1.330 102 Y HN 0.498 nan 8.280 nan 0.000 0.452 103 P HA 0.400 nan 4.420 nan 0.000 0.277 103 P C -1.137 176.146 177.300 -0.028 0.000 1.271 103 P CA -0.179 62.455 63.100 -0.778 0.000 0.795 103 P CB 1.702 33.069 31.700 -0.556 0.000 1.101 104 R N -0.570 119.865 120.500 -0.108 0.000 3.029 104 R HA 0.440 4.780 4.340 0.001 0.000 0.239 104 R C -0.051 176.268 176.300 0.033 0.000 1.351 104 R CA -1.003 55.142 56.100 0.075 0.000 1.052 104 R CB 0.411 30.806 30.300 0.159 0.000 1.354 104 R HN 0.402 nan 8.270 nan 0.000 0.499 105 N N 0.517 119.238 118.700 0.034 0.000 2.458 105 N HA 0.156 4.897 4.740 0.001 0.000 0.270 105 N C -0.890 174.643 175.510 0.038 0.000 1.102 105 N CA 0.171 53.236 53.050 0.026 0.000 0.967 105 N CB 1.420 39.911 38.487 0.006 0.000 1.078 105 N HN 0.337 nan 8.380 nan 0.000 0.471 106 S N 1.414 117.138 115.700 0.040 0.000 2.617 106 S HA 0.472 4.942 4.470 0.001 0.000 0.283 106 S C 0.687 175.311 174.600 0.040 0.000 1.189 106 S CA -0.697 57.531 58.200 0.047 0.000 1.036 106 S CB 1.030 64.261 63.200 0.053 0.000 1.014 106 S HN 0.328 nan 8.310 nan 0.000 0.522 107 I N 2.535 123.128 120.570 0.039 0.000 2.396 107 I HA 0.115 4.285 4.170 0.001 0.000 0.289 107 I C 0.175 176.312 176.117 0.034 0.000 1.056 107 I CA -0.248 61.070 61.300 0.031 0.000 1.365 107 I CB 0.481 38.497 38.000 0.026 0.000 1.407 107 I HN 0.534 nan 8.210 nan 0.000 0.509 108 D N 4.143 124.562 120.400 0.032 0.000 2.357 108 D HA 0.331 4.971 4.640 0.001 0.000 0.242 108 D C 0.158 176.479 176.300 0.035 0.000 1.153 108 D CA 0.473 54.498 54.000 0.042 0.000 0.918 108 D CB 0.946 41.773 40.800 0.044 0.000 1.181 108 D HN 0.644 nan 8.370 nan 0.000 0.435 109 T N -2.189 112.396 114.554 0.051 0.000 2.865 109 T HA 0.745 5.095 4.350 0.001 0.000 0.294 109 T C -1.071 173.672 174.700 0.071 0.000 1.119 109 T CA -1.086 61.041 62.100 0.044 0.000 1.007 109 T CB 1.931 70.825 68.868 0.044 0.000 1.225 109 T HN 0.485 nan 8.240 nan 0.000 0.515 110 K N 0.046 120.481 120.400 0.059 0.000 2.533 110 K HA 0.606 4.926 4.320 0.001 0.000 0.272 110 K C -1.526 175.135 176.600 0.101 0.000 0.985 110 K CA -0.975 55.372 56.287 0.101 0.000 0.876 110 K CB 2.263 34.773 32.500 0.018 0.000 1.452 110 K HN 0.709 nan 8.250 nan 0.000 0.439 111 E N 1.000 121.300 120.200 0.167 0.000 2.171 111 E HA 0.266 4.616 4.350 0.001 0.000 0.271 111 E C -1.787 174.941 176.600 0.213 0.000 0.916 111 E CA -0.821 55.649 56.400 0.117 0.000 0.774 111 E CB 1.971 31.765 29.700 0.156 0.000 1.128 111 E HN 0.450 nan 8.360 nan 0.000 0.403 112 Y N 2.392 122.620 120.300 -0.121 0.000 2.391 112 Y HA 0.398 4.948 4.550 0.001 0.000 0.341 112 Y C -1.402 174.396 175.900 -0.170 0.000 0.965 112 Y CA -0.973 57.118 58.100 -0.015 0.000 1.067 112 Y CB 0.965 39.419 38.460 -0.010 0.000 1.199 112 Y HN 0.420 nan 8.280 nan 0.000 0.450 113 F N 2.977 122.739 119.950 -0.313 0.000 2.467 113 F HA 0.504 5.031 4.527 0.001 0.000 0.336 113 F C -0.160 175.453 175.800 -0.311 0.000 1.123 113 F CA -0.649 57.222 58.000 -0.214 0.000 0.964 113 F CB 2.027 40.939 39.000 -0.147 0.000 1.136 113 F HN 0.265 nan 8.300 nan 0.000 0.447 114 S N 1.613 117.303 115.700 -0.017 0.000 2.478 114 S HA 0.723 5.193 4.470 0.001 0.000 0.312 114 S C -0.447 174.086 174.600 -0.111 0.000 1.094 114 S CA -0.652 57.502 58.200 -0.076 0.000 1.081 114 S CB 1.633 64.895 63.200 0.104 0.000 1.007 114 S HN 0.543 nan 8.310 nan 0.000 0.475 115 T N 4.119 118.530 114.554 -0.237 0.000 2.861 115 T HA 0.546 4.896 4.350 0.001 0.000 0.287 115 T C -1.418 173.158 174.700 -0.205 0.000 1.003 115 T CA -0.541 61.458 62.100 -0.167 0.000 0.977 115 T CB 1.194 69.981 68.868 -0.134 0.000 0.996 115 T HN 0.375 nan 8.240 nan 0.000 0.448 116 L N 3.390 124.508 121.223 -0.174 0.000 2.410 116 L HA 0.819 5.160 4.340 0.001 0.000 0.270 116 L C -0.965 175.731 176.870 -0.290 0.000 0.983 116 L CA -0.251 54.437 54.840 -0.252 0.000 0.822 116 L CB 1.777 43.686 42.059 -0.250 0.000 1.285 116 L HN 0.826 nan 8.230 nan 0.000 0.409 117 T N 3.911 118.248 114.554 -0.361 0.000 3.071 117 T HA 0.629 4.980 4.350 0.001 0.000 0.311 117 T C -1.380 173.150 174.700 -0.283 0.000 1.042 117 T CA -0.209 61.730 62.100 -0.268 0.000 1.028 117 T CB 0.743 69.544 68.868 -0.111 0.000 1.068 117 T HN 0.403 nan 8.240 nan 0.000 0.451 118 Y N 1.907 122.227 120.300 0.034 0.000 2.496 118 Y HA 0.827 5.377 4.550 0.000 0.000 0.331 118 Y C 0.973 176.927 175.900 0.090 0.000 1.140 118 Y CA -0.638 57.497 58.100 0.058 0.000 1.166 118 Y CB 2.310 40.808 38.460 0.064 0.000 1.249 118 Y HN 1.033 nan 8.280 nan 0.000 0.479 119 G N 1.063 110.041 108.800 0.297 0.000 2.733 119 G HA2 0.526 4.487 3.960 0.001 0.000 0.297 119 G HA3 0.526 4.487 3.960 0.001 0.000 0.297 119 G C -2.084 172.990 174.900 0.291 0.000 1.452 119 G CA -0.905 44.341 45.100 0.242 0.000 0.940 119 G HN 0.516 nan 8.290 nan 0.000 0.547 120 F N 0.583 120.556 119.950 0.038 0.000 2.563 120 F HA 0.829 5.356 4.527 0.000 0.000 0.316 120 F C -0.614 175.196 175.800 0.016 0.000 1.076 120 F CA -2.111 55.903 58.000 0.024 0.000 0.921 120 F CB 2.204 41.214 39.000 0.015 0.000 1.209 120 F HN 0.512 nan 8.300 nan 0.000 0.462 121 N N 0.694 119.408 118.700 0.022 0.000 2.336 121 N HA 0.562 5.302 4.740 0.001 0.000 0.290 121 N C -0.904 174.617 175.510 0.019 0.000 1.058 121 N CA -0.502 52.506 53.050 -0.070 0.000 0.865 121 N CB 1.944 40.394 38.487 -0.061 0.000 1.581 121 N HN 1.083 nan 8.380 nan 0.000 0.480 122 G N 0.330 109.132 108.800 0.003 0.000 2.511 122 G HA2 0.535 4.495 3.960 0.001 0.000 0.316 122 G HA3 0.535 4.495 3.960 0.001 0.000 0.316 122 G C -0.824 174.082 174.900 0.009 0.000 1.210 122 G CA -0.477 44.642 45.100 0.032 0.000 0.969 122 G HN 0.801 nan 8.290 nan 0.000 0.492 123 N N -2.113 116.595 118.700 0.014 0.000 2.928 123 N HA 0.378 5.118 4.740 0.001 0.000 0.247 123 N C -1.768 173.747 175.510 0.009 0.000 1.141 123 N CA -0.431 52.623 53.050 0.006 0.000 0.977 123 N CB 1.982 40.472 38.487 0.005 0.000 1.663 123 N HN 0.387 nan 8.380 nan 0.000 0.509 124 V N 2.045 121.962 119.914 0.005 0.000 2.462 124 V HA 0.495 4.616 4.120 0.001 0.000 0.288 124 V C -0.339 175.757 176.094 0.003 0.000 1.020 124 V CA -0.526 61.778 62.300 0.006 0.000 0.857 124 V CB 1.367 33.194 31.823 0.006 0.000 1.013 124 V HN 0.752 nan 8.190 nan 0.000 0.431 125 T N 2.879 117.435 114.554 0.003 0.000 2.934 125 T HA 0.861 5.212 4.350 0.001 0.000 0.283 125 T C 0.338 175.039 174.700 0.002 0.000 1.005 125 T CA -0.198 61.904 62.100 0.002 0.000 1.041 125 T CB 1.858 70.727 68.868 0.002 0.000 1.042 125 T HN 1.076 nan 8.240 nan 0.000 0.505 126 G N 0.895 109.695 108.800 0.001 0.000 2.579 126 G HA2 0.563 4.524 3.960 0.001 0.000 0.292 126 G HA3 0.563 4.524 3.960 0.001 0.000 0.292 126 G C -1.948 172.953 174.900 0.001 0.000 1.484 126 G CA -0.925 44.176 45.100 0.001 0.000 0.813 126 G HN 0.744 nan 8.290 nan 0.000 0.515 127 D N -1.767 118.634 120.400 0.001 0.000 2.689 127 D HA 0.508 5.148 4.640 0.001 0.000 0.255 127 D C 0.555 176.855 176.300 0.001 0.000 1.113 127 D CA -0.281 53.719 54.000 0.001 0.000 1.115 127 D CB 0.985 41.786 40.800 0.001 0.000 1.334 127 D HN 0.335 nan 8.370 nan 0.000 0.621 128 D N -1.931 118.470 120.400 0.000 0.000 2.355 128 D HA -0.072 4.568 4.640 0.001 0.000 0.218 128 D C 1.127 177.427 176.300 0.001 0.000 1.004 128 D CA 0.610 54.610 54.000 0.000 0.000 0.880 128 D CB -0.794 40.006 40.800 0.000 0.000 0.911 128 D HN 0.425 nan 8.370 nan 0.000 0.528 129 T N -3.679 110.876 114.554 0.001 0.000 3.273 129 T HA 0.443 4.794 4.350 0.001 0.000 0.254 129 T C 1.566 176.266 174.700 0.001 0.000 1.002 129 T CA 0.058 62.158 62.100 0.001 0.000 0.913 129 T CB -0.466 68.402 68.868 0.001 0.000 1.056 129 T HN 0.292 nan 8.240 nan 0.000 0.576 130 G N 1.514 110.314 108.800 0.001 0.000 2.189 130 G HA2 -0.326 3.634 3.960 0.001 0.000 0.267 130 G HA3 -0.326 3.634 3.960 0.001 0.000 0.267 130 G C 0.032 174.933 174.900 0.002 0.000 0.975 130 G CA 0.473 45.574 45.100 0.001 0.000 0.644 130 G HN 0.895 nan 8.290 nan 0.000 0.537 131 K N 0.306 120.707 120.400 0.002 0.000 2.355 131 K HA 0.456 4.776 4.320 0.001 0.000 0.270 131 K C -0.031 176.570 176.600 0.002 0.000 1.003 131 K CA -0.268 56.020 56.287 0.002 0.000 0.957 131 K CB 0.161 32.662 32.500 0.002 0.000 0.939 131 K HN 0.059 nan 8.250 nan 0.000 0.482 132 I N 3.554 124.126 120.570 0.003 0.000 2.468 132 I HA 0.274 4.444 4.170 0.001 0.000 0.285 132 I C 0.527 176.647 176.117 0.004 0.000 1.039 132 I CA -0.380 60.922 61.300 0.003 0.000 1.074 132 I CB 0.791 38.793 38.000 0.004 0.000 1.228 132 I HN 0.878 nan 8.210 nan 0.000 0.436 133 G N 3.565 112.367 108.800 0.004 0.000 2.795 133 G HA2 0.880 4.840 3.960 0.001 0.000 0.267 133 G HA3 0.880 4.840 3.960 0.001 0.000 0.267 133 G C -0.522 174.382 174.900 0.007 0.000 1.362 133 G CA -0.810 44.294 45.100 0.005 0.000 1.048 133 G HN 0.860 nan 8.290 nan 0.000 0.547 134 G N -1.818 106.987 108.800 0.008 0.000 2.498 134 G HA2 0.555 4.515 3.960 0.001 0.000 0.301 134 G HA3 0.555 4.515 3.960 0.001 0.000 0.301 134 G C -2.346 172.562 174.900 0.013 0.000 1.577 134 G CA -0.465 44.642 45.100 0.011 0.000 0.868 134 G HN 1.159 nan 8.290 nan 0.000 0.599 135 L N 1.367 122.599 121.223 0.016 0.000 2.464 135 L HA 0.850 5.191 4.340 0.001 0.000 0.266 135 L C -1.216 175.671 176.870 0.028 0.000 0.965 135 L CA -0.762 54.089 54.840 0.019 0.000 0.833 135 L CB 1.908 43.976 42.059 0.014 0.000 1.296 135 L HN 0.548 nan 8.230 nan 0.000 0.405 136 I N 4.339 124.929 120.570 0.034 0.000 2.468 136 I HA 0.720 4.890 4.170 0.001 0.000 0.285 136 I C 0.145 176.295 176.117 0.055 0.000 1.039 136 I CA -0.405 60.926 61.300 0.052 0.000 1.074 136 I CB 1.858 39.889 38.000 0.052 0.000 1.228 136 I HN 0.742 nan 8.210 nan 0.000 0.436 137 G N 3.973 112.815 108.800 0.069 0.000 2.730 137 G HA2 0.915 4.875 3.960 0.001 0.000 0.289 137 G HA3 0.915 4.875 3.960 0.001 0.000 0.289 137 G C -1.701 173.262 174.900 0.105 0.000 1.341 137 G CA -0.649 44.492 45.100 0.068 0.000 0.932 137 G HN 0.750 nan 8.290 nan 0.000 0.481 138 A N -0.099 122.778 122.820 0.095 0.000 2.594 138 A HA 0.903 5.224 4.320 0.001 0.000 0.291 138 A C -0.928 176.714 177.584 0.096 0.000 1.105 138 A CA -0.655 51.458 52.037 0.126 0.000 0.694 138 A CB 2.050 21.120 19.000 0.117 0.000 1.291 138 A HN 1.596 nan 8.150 nan 0.000 0.410 139 N N -1.539 117.229 118.700 0.114 0.000 2.598 139 N HA 0.651 5.392 4.740 0.001 0.000 0.263 139 N C -1.740 173.829 175.510 0.097 0.000 1.254 139 N CA -0.632 52.467 53.050 0.082 0.000 0.863 139 N CB 1.906 40.424 38.487 0.051 0.000 1.586 139 N HN 0.611 nan 8.380 nan 0.000 0.491 140 V N -0.116 119.829 119.914 0.052 0.000 2.932 140 V HA 0.854 4.974 4.120 0.001 0.000 0.307 140 V C -1.064 175.004 176.094 -0.043 0.000 1.147 140 V CA -0.556 61.746 62.300 0.004 0.000 0.951 140 V CB 1.806 33.657 31.823 0.046 0.000 1.031 140 V HN 1.122 nan 8.190 nan 0.000 0.426 141 S N 4.111 119.750 115.700 -0.103 0.000 2.556 141 S HA 0.840 5.311 4.470 0.001 0.000 0.271 141 S C -1.301 173.216 174.600 -0.138 0.000 1.135 141 S CA -0.751 57.393 58.200 -0.093 0.000 0.858 141 S CB 2.071 65.227 63.200 -0.075 0.000 1.114 141 S HN 0.546 nan 8.310 nan 0.000 0.468 142 I N 1.512 122.011 120.570 -0.118 0.000 2.436 142 I HA 0.667 4.838 4.170 0.001 0.000 0.289 142 I C 0.309 176.310 176.117 -0.193 0.000 1.010 142 I CA -0.605 60.594 61.300 -0.168 0.000 1.098 142 I CB 2.104 40.036 38.000 -0.113 0.000 1.266 142 I HN 0.969 nan 8.210 nan 0.000 0.434 143 G N 4.527 113.144 108.800 -0.304 0.000 2.519 143 G HA2 0.642 4.602 3.960 0.001 0.000 0.307 143 G HA3 0.642 4.602 3.960 0.001 0.000 0.307 143 G C -1.388 173.223 174.900 -0.482 0.000 1.266 143 G CA -0.288 44.649 45.100 -0.272 0.000 0.970 143 G HN 0.560 nan 8.290 nan 0.000 0.481 144 H N 0.261 119.275 119.070 -0.094 0.000 2.782 144 H HA 0.490 5.046 4.556 0.001 0.000 0.347 144 H C -0.887 174.324 175.328 -0.195 0.000 1.038 144 H CA -0.307 55.620 56.048 -0.202 0.000 1.255 144 H CB 2.405 32.088 29.762 -0.131 0.000 1.623 144 H HN 0.412 nan 8.280 nan 0.000 0.525 145 T N 3.736 118.207 114.554 -0.137 0.000 2.812 145 T HA 0.264 4.614 4.350 0.001 0.000 0.282 145 T C -0.322 174.413 174.700 0.058 0.000 0.990 145 T CA -0.642 61.433 62.100 -0.041 0.000 0.960 145 T CB 1.510 70.306 68.868 -0.119 0.000 0.948 145 T HN 0.230 nan 8.240 nan 0.000 0.438 146 L N 3.921 125.249 121.223 0.175 0.000 2.287 146 L HA 0.665 5.005 4.340 0.001 0.000 0.287 146 L C -0.286 176.800 176.870 0.359 0.000 1.022 146 L CA -0.238 54.805 54.840 0.338 0.000 0.814 146 L CB 0.748 42.996 42.059 0.316 0.000 1.217 146 L HN 0.488 nan 8.230 nan 0.000 0.420 147 K N 4.850 125.504 120.400 0.422 0.000 2.324 147 K HA 0.603 4.923 4.320 0.001 0.000 0.253 147 K C -2.068 174.828 176.600 0.493 0.000 0.932 147 K CA -0.593 55.931 56.287 0.395 0.000 0.799 147 K CB 1.558 34.261 32.500 0.339 0.000 1.154 147 K HN 0.655 nan 8.250 nan 0.000 0.425 148 Y N -0.921 119.434 120.300 0.091 0.000 2.573 148 Y HA 0.342 4.892 4.550 0.000 0.000 0.328 148 Y C -1.660 174.267 175.900 0.046 0.000 1.170 148 Y CA -1.343 56.798 58.100 0.068 0.000 1.078 148 Y CB 0.205 38.701 38.460 0.060 0.000 1.341 148 Y HN 0.108 nan 8.280 nan 0.000 0.459 149 V N 3.557 123.480 119.914 0.015 0.000 2.546 149 V HA 0.417 4.537 4.120 0.001 0.000 0.284 149 V C -0.478 175.579 176.094 -0.061 0.000 1.050 149 V CA -0.496 61.769 62.300 -0.059 0.000 0.981 149 V CB 1.233 33.063 31.823 0.012 0.000 0.990 149 V HN 0.790 nan 8.190 nan 0.000 0.474 150 Q N 5.221 124.953 119.800 -0.113 0.000 2.303 150 Q HA 0.413 4.753 4.340 0.001 0.000 0.267 150 Q C -2.572 173.395 176.000 -0.054 0.000 1.011 150 Q CA -1.613 54.144 55.803 -0.076 0.000 0.740 150 Q CB 2.380 31.035 28.738 -0.138 0.000 1.250 150 Q HN 0.596 nan 8.270 nan 0.000 0.458 151 P HA 0.096 nan 4.420 nan 0.000 0.274 151 P C -0.315 176.964 177.300 -0.035 0.000 1.237 151 P CA -0.239 62.866 63.100 0.009 0.000 0.793 151 P CB 1.262 32.993 31.700 0.052 0.000 0.977 152 D N -0.045 120.364 120.400 0.015 0.000 2.178 152 D HA 0.003 4.643 4.640 0.001 0.000 0.202 152 D C 0.222 176.395 176.300 -0.211 0.000 0.974 152 D CA 1.468 55.425 54.000 -0.072 0.000 0.841 152 D CB -0.161 40.744 40.800 0.174 0.000 0.953 152 D HN 0.339 nan 8.370 nan 0.000 0.478 153 F N -0.406 119.513 119.950 -0.052 0.000 2.588 153 F HA 0.379 4.906 4.527 0.001 0.000 0.314 153 F C 0.169 175.969 175.800 0.001 0.000 1.069 153 F CA -1.090 56.908 58.000 -0.004 0.000 0.931 153 F CB 1.999 41.050 39.000 0.084 0.000 1.260 153 F HN -0.576 nan 8.300 nan 0.000 0.465 154 K N 0.870 121.380 120.400 0.183 0.000 2.164 154 K HA 0.584 4.905 4.320 0.001 0.000 0.258 154 K C -1.072 175.608 176.600 0.133 0.000 0.951 154 K CA -0.853 55.506 56.287 0.120 0.000 0.844 154 K CB 1.931 34.472 32.500 0.068 0.000 1.099 154 K HN 0.461 nan 8.250 nan 0.000 0.435 155 T N 3.147 117.769 114.554 0.112 0.000 2.756 155 T HA 0.445 4.795 4.350 0.001 0.000 0.290 155 T C -0.176 174.586 174.700 0.103 0.000 0.985 155 T CA -0.494 61.677 62.100 0.118 0.000 0.955 155 T CB 0.056 69.017 68.868 0.156 0.000 0.930 155 T HN 0.327 nan 8.240 nan 0.000 0.451 156 I N 3.665 124.288 120.570 0.088 0.000 2.465 156 I HA 0.399 4.569 4.170 0.001 0.000 0.291 156 I C -0.584 175.517 176.117 -0.026 0.000 1.014 156 I CA -1.214 60.107 61.300 0.035 0.000 1.093 156 I CB 2.035 40.036 38.000 0.003 0.000 1.267 156 I HN 0.371 nan 8.210 nan 0.000 0.431 157 L N 6.835 127.993 121.223 -0.109 0.000 2.281 157 L HA 0.337 4.677 4.340 0.001 0.000 0.285 157 L C 0.160 176.792 176.870 -0.397 0.000 1.074 157 L CA 0.321 54.900 54.840 -0.436 0.000 0.817 157 L CB 0.316 42.165 42.059 -0.350 0.000 1.168 157 L HN 0.493 nan 8.230 nan 0.000 0.434 158 E N 2.888 122.794 120.200 -0.490 0.000 2.349 158 E HA 0.160 4.511 4.350 0.001 0.000 0.265 158 E C -0.157 176.218 176.600 -0.375 0.000 1.064 158 E CA -0.507 55.689 56.400 -0.339 0.000 0.886 158 E CB 0.700 30.229 29.700 -0.284 0.000 1.036 158 E HN 0.660 nan 8.360 nan 0.000 0.413 159 S N 4.014 119.563 115.700 -0.252 0.000 2.670 159 S HA 0.031 4.501 4.470 0.001 0.000 0.308 159 S C -1.643 172.800 174.600 -0.261 0.000 1.232 159 S CA -0.707 57.359 58.200 -0.223 0.000 1.126 159 S CB -0.453 62.665 63.200 -0.137 0.000 0.897 159 S HN 0.359 nan 8.310 nan 0.000 0.508 160 P HA 0.478 nan 4.420 nan 0.000 0.281 160 P C -0.132 177.085 177.300 -0.139 0.000 1.281 160 P CA -0.516 62.398 63.100 -0.311 0.000 0.811 160 P CB 1.218 32.578 31.700 -0.567 0.000 1.154 161 T N -3.536 110.971 114.554 -0.079 0.000 2.645 161 T HA 0.309 4.659 4.350 0.001 0.000 0.273 161 T C 0.529 175.245 174.700 0.026 0.000 0.960 161 T CA -0.432 61.657 62.100 -0.018 0.000 1.051 161 T CB 0.413 69.269 68.868 -0.021 0.000 1.366 161 T HN 0.408 nan 8.240 nan 0.000 0.536 162 D N -0.680 119.742 120.400 0.036 0.000 2.340 162 D HA 0.123 4.764 4.640 0.001 0.000 0.220 162 D C 0.964 177.297 176.300 0.055 0.000 1.039 162 D CA 0.055 54.089 54.000 0.057 0.000 0.866 162 D CB 0.128 40.955 40.800 0.044 0.000 0.913 162 D HN 0.343 nan 8.370 nan 0.000 0.523 163 K N -0.039 120.384 120.400 0.038 0.000 2.474 163 K HA 0.127 4.448 4.320 0.001 0.000 0.204 163 K C 0.633 177.253 176.600 0.034 0.000 1.220 163 K CA 0.280 56.592 56.287 0.041 0.000 0.966 163 K CB 1.512 34.030 32.500 0.031 0.000 1.049 163 K HN 0.370 nan 8.250 nan 0.000 0.554 164 K N -0.030 120.372 120.400 0.003 0.000 2.508 164 K HA 0.599 4.920 4.320 0.001 0.000 0.260 164 K C -1.211 175.328 176.600 -0.100 0.000 0.949 164 K CA -0.811 55.461 56.287 -0.025 0.000 0.834 164 K CB 2.654 35.136 32.500 -0.030 0.000 1.365 164 K HN -0.191 nan 8.250 nan 0.000 0.437 165 V N -0.090 119.738 119.914 -0.143 0.000 3.147 165 V HA 0.829 4.949 4.120 0.001 0.000 0.299 165 V C -1.437 174.433 176.094 -0.373 0.000 1.302 165 V CA 0.279 62.370 62.300 -0.348 0.000 1.015 165 V CB 2.101 33.697 31.823 -0.378 0.000 1.086 165 V HN 1.201 nan 8.190 nan 0.000 0.437 166 G N 3.494 111.904 108.800 -0.650 0.000 2.576 166 G HA2 0.622 4.582 3.960 0.001 0.000 0.290 166 G HA3 0.622 4.582 3.960 0.001 0.000 0.290 166 G C -2.117 172.328 174.900 -0.758 0.000 1.442 166 G CA -0.526 44.291 45.100 -0.472 0.000 0.792 166 G HN 0.732 nan 8.290 nan 0.000 0.491 167 W N 0.176 121.287 121.300 -0.315 0.000 2.962 167 W HA 0.622 5.283 4.660 0.000 0.000 0.341 167 W C -0.514 175.871 176.519 -0.224 0.000 1.155 167 W CA -0.815 56.271 57.345 -0.433 0.000 1.165 167 W CB 2.740 31.544 29.460 -1.093 0.000 1.435 167 W HN 0.711 nan 8.180 nan 0.000 0.546 168 K N 0.129 120.567 120.400 0.063 0.000 2.535 168 K HA 0.599 4.919 4.320 0.001 0.000 0.250 168 K C -1.695 174.961 176.600 0.093 0.000 0.948 168 K CA -0.770 55.567 56.287 0.083 0.000 0.796 168 K CB 1.855 34.379 32.500 0.041 0.000 1.216 168 K HN 0.129 nan 8.250 nan 0.000 0.432 169 V N 5.339 125.311 119.914 0.098 0.000 2.311 169 V HA 0.325 4.445 4.120 0.001 0.000 0.275 169 V C 0.110 176.397 176.094 0.322 0.000 1.022 169 V CA -0.657 61.688 62.300 0.075 0.000 0.830 169 V CB 0.283 31.859 31.823 -0.412 0.000 1.012 169 V HN 0.805 nan 8.190 nan 0.000 0.452 170 I N 1.412 122.173 120.570 0.320 0.000 2.525 170 I HA 0.629 4.799 4.170 0.001 0.000 0.301 170 I C -0.244 175.998 176.117 0.209 0.000 0.992 170 I CA -0.782 60.702 61.300 0.307 0.000 1.162 170 I CB 1.522 39.606 38.000 0.140 0.000 1.332 170 I HN 0.452 nan 8.210 nan 0.000 0.458 171 F N 5.176 125.011 119.950 -0.191 0.000 2.578 171 F HA 0.124 4.651 4.527 0.001 0.000 0.376 171 F C 0.836 176.470 175.800 -0.276 0.000 1.085 171 F CA 0.464 58.012 58.000 -0.754 0.000 1.260 171 F CB 0.555 39.387 39.000 -0.280 0.000 1.095 171 F HN 0.767 nan 8.300 nan 0.000 0.573 172 N N 2.942 121.066 118.700 -0.961 0.000 2.530 172 N HA 0.142 4.883 4.740 0.001 0.000 0.216 172 N C -1.202 173.909 175.510 -0.664 0.000 1.031 172 N CA 0.859 53.595 53.050 -0.524 0.000 1.063 172 N CB 0.094 38.382 38.487 -0.331 0.000 1.346 172 N HN 0.789 nan 8.380 nan 0.000 0.515 173 N N -0.985 117.185 118.700 -0.883 0.000 2.961 173 N HA 0.328 5.068 4.740 0.001 0.000 0.245 173 N C -1.639 173.611 175.510 -0.433 0.000 1.404 173 N CA -0.697 52.044 53.050 -0.514 0.000 0.880 173 N CB 1.538 39.934 38.487 -0.151 0.000 1.461 173 N HN 0.231 nan 8.380 nan 0.000 0.510 174 M N 0.599 120.170 119.600 -0.049 0.000 2.470 174 M HA 0.502 4.982 4.480 0.001 0.000 0.285 174 M C -1.746 174.616 176.300 0.104 0.000 1.213 174 M CA -0.879 54.457 55.300 0.061 0.000 0.901 174 M CB 2.177 34.937 32.600 0.268 0.000 1.718 174 M HN 0.401 nan 8.290 nan 0.000 0.469 175 V N 3.653 123.620 119.914 0.087 0.000 2.530 175 V HA 0.269 4.389 4.120 0.001 0.000 0.282 175 V C -0.084 176.102 176.094 0.153 0.000 1.048 175 V CA -0.407 61.953 62.300 0.100 0.000 0.997 175 V CB 0.987 32.851 31.823 0.069 0.000 0.987 175 V HN 0.762 nan 8.190 nan 0.000 0.477 176 N N 4.301 123.134 118.700 0.222 0.000 2.626 176 N HA 0.222 4.963 4.740 0.001 0.000 0.242 176 N C -0.107 175.437 175.510 0.057 0.000 1.005 176 N CA -0.387 52.756 53.050 0.155 0.000 0.905 176 N CB 0.641 39.226 38.487 0.165 0.000 1.128 176 N HN 0.744 nan 8.380 nan 0.000 0.512 177 Q N 2.708 122.515 119.800 0.010 0.000 2.452 177 Q HA -0.295 4.046 4.340 0.001 0.000 0.318 177 Q C -0.301 175.756 176.000 0.096 0.000 1.386 177 Q CA 0.897 56.675 55.803 -0.041 0.000 0.872 177 Q CB -1.803 26.802 28.738 -0.222 0.000 1.151 177 Q HN 0.899 nan 8.270 nan 0.000 0.417 178 N N -3.943 114.877 118.700 0.200 0.000 2.972 178 N HA -0.207 4.534 4.740 0.001 0.000 0.225 178 N C -0.560 175.225 175.510 0.459 0.000 0.883 178 N CA 1.389 54.622 53.050 0.306 0.000 1.010 178 N CB -0.646 38.041 38.487 0.334 0.000 1.052 178 N HN 0.468 nan 8.380 nan 0.000 0.598 179 W N 0.723 122.043 121.300 0.033 0.000 2.578 179 W HA 0.702 5.363 4.660 0.001 0.000 0.364 179 W C 1.123 177.572 176.519 -0.116 0.000 1.144 179 W CA 0.793 58.142 57.345 0.006 0.000 1.242 179 W CB -0.008 29.517 29.460 0.110 0.000 1.382 179 W HN 0.232 nan 8.180 nan 0.000 0.625 180 G N 0.720 109.427 108.800 -0.155 0.000 2.516 180 G HA2 -0.133 3.827 3.960 0.001 0.000 0.220 180 G HA3 -0.133 3.827 3.960 0.001 0.000 0.220 180 G C -2.379 172.333 174.900 -0.314 0.000 1.165 180 G CA -0.636 44.071 45.100 -0.654 0.000 1.013 180 G HN 0.518 nan 8.290 nan 0.000 0.590 181 P HA 0.583 nan 4.420 nan 0.000 0.274 181 P C -1.276 175.822 177.300 -0.335 0.000 1.237 181 P CA -0.001 62.963 63.100 -0.226 0.000 0.793 181 P CB 0.535 32.169 31.700 -0.110 0.000 0.977 182 Y N 0.156 120.471 120.300 0.024 0.000 2.528 182 Y HA 0.416 4.966 4.550 0.001 0.000 0.335 182 Y C 0.892 176.840 175.900 0.080 0.000 1.093 182 Y CA -0.136 57.978 58.100 0.024 0.000 1.134 182 Y CB 1.364 39.789 38.460 -0.057 0.000 1.253 182 Y HN 0.446 nan 8.280 nan 0.000 0.478 183 D N -1.351 119.221 120.400 0.286 0.000 2.837 183 D HA 0.320 4.960 4.640 0.001 0.000 0.294 183 D C 0.301 176.774 176.300 0.288 0.000 1.158 183 D CA -0.800 53.424 54.000 0.373 0.000 1.073 183 D CB 0.584 41.544 40.800 0.266 0.000 1.419 183 D HN 0.357 nan 8.370 nan 0.000 0.584 184 R N -0.709 119.995 120.500 0.340 0.000 2.235 184 R HA 0.041 4.382 4.340 0.001 0.000 0.213 184 R C -0.084 176.363 176.300 0.245 0.000 1.059 184 R CA 0.939 57.211 56.100 0.287 0.000 0.997 184 R CB -0.038 30.446 30.300 0.307 0.000 0.884 184 R HN 0.441 nan 8.270 nan 0.000 0.462 185 D N -0.319 120.218 120.400 0.228 0.000 2.433 185 D HA 0.072 4.712 4.640 0.001 0.000 0.211 185 D C -0.219 176.246 176.300 0.274 0.000 1.114 185 D CA 0.106 54.235 54.000 0.215 0.000 0.837 185 D CB 0.585 41.478 40.800 0.154 0.000 0.984 185 D HN -0.106 nan 8.370 nan 0.000 0.505 186 S N 1.067 116.940 115.700 0.290 0.000 2.563 186 S HA -0.003 4.467 4.470 0.001 0.000 0.294 186 S C -0.285 174.572 174.600 0.428 0.000 1.279 186 S CA 0.041 58.437 58.200 0.328 0.000 1.069 186 S CB 0.872 64.295 63.200 0.372 0.000 0.828 186 S HN 0.308 nan 8.310 nan 0.000 0.497 187 W N 4.399 125.796 121.300 0.161 0.000 3.211 187 W HA 0.306 4.967 4.660 0.001 0.000 0.335 187 W C -1.393 175.211 176.519 0.142 0.000 1.113 187 W CA -0.591 56.838 57.345 0.140 0.000 1.235 187 W CB 1.400 30.923 29.460 0.105 0.000 1.365 187 W HN 0.592 nan 8.180 nan 0.000 0.476 188 N N 6.182 124.575 118.700 -0.511 0.000 2.342 188 N HA 0.344 5.084 4.740 0.001 0.000 0.293 188 N C -2.069 173.099 175.510 -0.570 0.000 1.026 188 N CA -1.677 51.195 53.050 -0.296 0.000 0.857 188 N CB 2.954 41.402 38.487 -0.066 0.000 1.256 188 N HN 0.019 nan 8.380 nan 0.000 0.484 189 P HA -0.120 nan 4.420 nan 0.000 0.216 189 P C 1.251 178.420 177.300 -0.219 0.000 1.150 189 P CA 0.925 63.966 63.100 -0.099 0.000 0.843 189 P CB 0.554 32.251 31.700 -0.005 0.000 0.787 190 V N -2.430 117.278 119.914 -0.344 0.000 2.374 190 V HA -0.136 3.984 4.120 0.001 0.000 0.241 190 V C 1.811 177.518 176.094 -0.645 0.000 1.034 190 V CA 1.622 63.591 62.300 -0.551 0.000 1.037 190 V CB -1.179 30.143 31.823 -0.835 0.000 0.682 190 V HN 0.005 nan 8.190 nan 0.000 0.463 191 Y N 0.521 120.671 120.300 -0.250 0.000 2.462 191 Y HA 0.523 5.074 4.550 0.000 0.000 0.261 191 Y C 1.689 177.338 175.900 -0.419 0.000 1.146 191 Y CA 0.217 58.163 58.100 -0.257 0.000 1.283 191 Y CB -0.355 38.014 38.460 -0.150 0.000 1.090 191 Y HN 0.328 nan 8.280 nan 0.000 0.526 192 G N 1.064 109.438 108.800 -0.710 0.000 2.531 192 G HA2 -0.350 3.610 3.960 0.001 0.000 0.274 192 G HA3 -0.350 3.610 3.960 0.001 0.000 0.274 192 G C -0.269 174.216 174.900 -0.692 0.000 1.159 192 G CA -0.025 44.191 45.100 -1.473 0.000 0.969 192 G HN 0.342 nan 8.290 nan 0.000 0.554 193 N N 1.632 120.218 118.700 -0.190 0.000 2.420 193 N HA 0.353 5.094 4.740 0.001 0.000 0.249 193 N C 0.966 176.514 175.510 0.063 0.000 1.033 193 N CA 0.064 53.179 53.050 0.109 0.000 0.944 193 N CB 1.064 39.767 38.487 0.360 0.000 1.113 193 N HN 0.612 nan 8.380 nan 0.000 0.502 194 Q N 3.513 123.197 119.800 -0.194 0.000 2.280 194 Q HA 0.128 4.468 4.340 0.001 0.000 0.202 194 Q C 1.657 177.237 176.000 -0.700 0.000 0.903 194 Q CA -0.274 55.279 55.803 -0.417 0.000 0.948 194 Q CB 0.554 28.911 28.738 -0.634 0.000 1.058 194 Q HN 0.645 nan 8.270 nan 0.000 0.493 195 L N -0.164 120.664 121.223 -0.659 0.000 1.997 195 L HA -0.249 4.092 4.340 0.001 0.000 0.227 195 L C 0.656 176.863 176.870 -1.105 0.000 1.087 195 L CA 1.788 56.039 54.840 -0.983 0.000 0.797 195 L CB -0.010 41.244 42.059 -1.341 0.000 0.902 195 L HN 0.324 nan 8.230 nan 0.000 0.441 196 F N -1.545 117.896 119.950 -0.849 0.000 2.791 196 F HA 0.292 4.819 4.527 0.001 0.000 0.308 196 F C 0.656 176.408 175.800 -0.080 0.000 1.138 196 F CA -0.399 57.312 58.000 -0.482 0.000 1.294 196 F CB -0.186 38.452 39.000 -0.603 0.000 0.975 196 F HN -0.001 nan 8.300 nan 0.000 0.512 197 M N 1.445 121.055 119.600 0.016 0.000 2.146 197 M HA 0.127 4.607 4.480 0.001 0.000 0.352 197 M C 1.386 177.606 176.300 -0.133 0.000 1.343 197 M CA 0.122 55.410 55.300 -0.019 0.000 1.115 197 M CB 1.053 33.607 32.600 -0.076 0.000 1.657 197 M HN 0.265 nan 8.290 nan 0.000 0.471 198 K N 2.798 123.103 120.400 -0.159 0.000 2.007 198 K HA -0.006 4.314 4.320 0.001 0.000 0.206 198 K C 0.295 176.774 176.600 -0.202 0.000 1.047 198 K CA 1.602 57.793 56.287 -0.160 0.000 0.937 198 K CB 0.212 32.626 32.500 -0.143 0.000 0.718 198 K HN 0.844 nan 8.250 nan 0.000 0.438 199 T N -2.693 111.739 114.554 -0.203 0.000 2.906 199 T HA 0.405 4.755 4.350 0.001 0.000 0.295 199 T C 0.417 175.112 174.700 -0.008 0.000 1.075 199 T CA -0.983 61.046 62.100 -0.118 0.000 1.005 199 T CB 2.072 70.928 68.868 -0.021 0.000 1.136 199 T HN 0.109 nan 8.240 nan 0.000 0.498 200 R N 0.541 121.050 120.500 0.016 0.000 2.156 200 R HA 0.220 4.560 4.340 0.001 0.000 0.207 200 R C 0.881 177.441 176.300 0.433 0.000 1.040 200 R CA 0.769 56.928 56.100 0.097 0.000 1.013 200 R CB -0.045 30.063 30.300 -0.320 0.000 0.931 200 R HN 0.631 nan 8.270 nan 0.000 0.465 201 N N -0.617 118.310 118.700 0.378 0.000 2.159 201 N HA 0.093 4.833 4.740 0.001 0.000 0.217 201 N C -0.013 175.723 175.510 0.376 0.000 1.223 201 N CA -0.080 53.221 53.050 0.418 0.000 0.896 201 N CB 1.384 40.031 38.487 0.266 0.000 1.064 201 N HN 0.084 nan 8.380 nan 0.000 0.518 202 G N 0.466 109.497 108.800 0.383 0.000 2.464 202 G HA2 0.022 3.982 3.960 0.001 0.000 0.231 202 G HA3 0.022 3.982 3.960 0.001 0.000 0.231 202 G C 0.912 175.929 174.900 0.195 0.000 1.267 202 G CA 0.117 45.365 45.100 0.247 0.000 0.863 202 G HN 0.282 nan 8.290 nan 0.000 0.559 203 S N 0.779 116.486 115.700 0.012 0.000 2.575 203 S HA 0.121 4.591 4.470 0.001 0.000 0.215 203 S C 1.069 175.616 174.600 -0.088 0.000 0.966 203 S CA 0.037 58.146 58.200 -0.153 0.000 0.911 203 S CB -0.234 62.878 63.200 -0.147 0.000 0.780 203 S HN 0.529 nan 8.310 nan 0.000 0.514 204 M N 2.187 121.799 119.600 0.020 0.000 2.113 204 M HA 0.347 4.827 4.480 0.001 0.000 0.288 204 M C 0.239 176.583 176.300 0.074 0.000 1.225 204 M CA -0.694 54.612 55.300 0.009 0.000 1.148 204 M CB -0.274 32.313 32.600 -0.022 0.000 1.388 204 M HN 0.173 nan 8.290 nan 0.000 0.469 205 K N 0.236 120.649 120.400 0.023 0.000 2.180 205 K HA 0.582 4.902 4.320 0.001 0.000 0.251 205 K C 0.753 177.335 176.600 -0.030 0.000 1.014 205 K CA -0.188 56.134 56.287 0.058 0.000 0.913 205 K CB 0.224 32.735 32.500 0.017 0.000 1.008 205 K HN 0.690 nan 8.250 nan 0.000 0.490 206 A N 1.746 124.575 122.820 0.015 0.000 1.883 206 A HA -0.212 4.108 4.320 0.001 0.000 0.217 206 A C 2.366 179.695 177.584 -0.425 0.000 1.186 206 A CA 2.211 54.059 52.037 -0.314 0.000 0.624 206 A CB -1.320 17.675 19.000 -0.009 0.000 0.822 206 A HN 0.917 nan 8.150 nan 0.000 0.444 207 A N -0.874 121.873 122.820 -0.122 0.000 2.125 207 A HA -0.121 4.199 4.320 0.001 0.000 0.219 207 A C 1.389 178.973 177.584 -0.001 0.000 1.156 207 A CA 1.768 53.824 52.037 0.032 0.000 0.671 207 A CB -0.348 18.696 19.000 0.072 0.000 0.794 207 A HN 0.433 nan 8.150 nan 0.000 0.459 208 D N -1.401 118.921 120.400 -0.129 0.000 2.369 208 D HA 0.045 4.685 4.640 0.001 0.000 0.211 208 D C 0.682 176.851 176.300 -0.217 0.000 1.077 208 D CA 0.197 54.134 54.000 -0.105 0.000 0.842 208 D CB -0.007 40.748 40.800 -0.074 0.000 0.947 208 D HN 0.424 nan 8.370 nan 0.000 0.509 209 N N -0.251 118.160 118.700 -0.482 0.000 2.273 209 N HA 0.053 4.794 4.740 0.001 0.000 0.231 209 N C -0.864 174.321 175.510 -0.542 0.000 1.134 209 N CA -0.147 52.535 53.050 -0.613 0.000 0.856 209 N CB 0.051 37.873 38.487 -1.109 0.000 1.068 209 N HN -0.181 nan 8.380 nan 0.000 0.510 210 F N 0.350 120.225 119.950 -0.126 0.000 2.397 210 F HA 0.364 4.891 4.527 0.001 0.000 0.331 210 F C 0.507 176.318 175.800 0.018 0.000 1.090 210 F CA -1.185 56.806 58.000 -0.017 0.000 1.065 210 F CB 0.545 39.551 39.000 0.010 0.000 1.184 210 F HN -0.124 nan 8.300 nan 0.000 0.499 211 L N 2.878 124.278 121.223 0.295 0.000 2.525 211 L HA 0.013 4.353 4.340 0.001 0.000 0.278 211 L C 0.237 177.192 176.870 0.142 0.000 1.218 211 L CA 0.108 55.049 54.840 0.168 0.000 0.878 211 L CB -0.238 41.937 42.059 0.193 0.000 1.127 211 L HN 0.485 nan 8.230 nan 0.000 0.492 212 D N 7.312 127.740 120.400 0.046 0.000 2.450 212 D HA 0.029 4.669 4.640 0.001 0.000 0.247 212 D C -1.589 174.648 176.300 -0.104 0.000 1.162 212 D CA -1.570 52.432 54.000 0.003 0.000 0.879 212 D CB 1.253 42.046 40.800 -0.011 0.000 1.163 212 D HN 0.429 nan 8.370 nan 0.000 0.472 213 P HA -0.184 nan 4.420 nan 0.000 0.217 213 P C 0.682 177.847 177.300 -0.224 0.000 1.148 213 P CA 0.870 63.710 63.100 -0.433 0.000 0.828 213 P CB 0.359 31.818 31.700 -0.403 0.000 0.783 214 N N 0.148 118.777 118.700 -0.118 0.000 2.364 214 N HA -0.095 4.645 4.740 0.001 0.000 0.183 214 N C 1.296 176.776 175.510 -0.051 0.000 1.022 214 N CA 0.980 53.989 53.050 -0.069 0.000 0.883 214 N CB -0.400 38.062 38.487 -0.042 0.000 0.965 214 N HN 0.355 nan 8.380 nan 0.000 0.438 215 K N -0.530 119.837 120.400 -0.056 0.000 2.372 215 K HA 0.345 4.665 4.320 0.001 0.000 0.200 215 K C 0.005 176.603 176.600 -0.004 0.000 1.022 215 K CA -0.206 56.067 56.287 -0.022 0.000 1.125 215 K CB 0.916 33.407 32.500 -0.016 0.000 0.855 215 K HN 0.041 nan 8.250 nan 0.000 0.524 216 A N 0.669 123.466 122.820 -0.039 0.000 2.387 216 A HA 0.422 4.743 4.320 0.001 0.000 0.298 216 A C -0.456 177.155 177.584 0.044 0.000 1.165 216 A CA -0.604 51.442 52.037 0.015 0.000 0.814 216 A CB 1.230 20.173 19.000 -0.094 0.000 1.357 216 A HN 0.042 nan 8.150 nan 0.000 0.443 217 S N 0.122 115.919 115.700 0.161 0.000 2.544 217 S HA 0.121 4.591 4.470 0.001 0.000 0.290 217 S C 1.517 176.196 174.600 0.132 0.000 1.276 217 S CA 0.317 58.642 58.200 0.209 0.000 1.075 217 S CB 0.105 63.566 63.200 0.435 0.000 0.849 217 S HN 1.729 nan 8.310 nan 0.000 0.494 218 S N 4.970 120.716 115.700 0.077 0.000 2.493 218 S HA -0.103 4.367 4.470 0.001 0.000 0.243 218 S C 1.487 176.115 174.600 0.046 0.000 0.991 218 S CA 0.817 59.035 58.200 0.029 0.000 0.957 218 S CB -0.425 62.780 63.200 0.008 0.000 0.756 218 S HN 0.672 nan 8.310 nan 0.000 0.521 219 L N 0.814 122.085 121.223 0.079 0.000 2.217 219 L HA 0.226 4.567 4.340 0.001 0.000 0.211 219 L C 2.347 179.375 176.870 0.265 0.000 1.107 219 L CA 1.003 55.863 54.840 0.035 0.000 0.783 219 L CB -0.630 41.263 42.059 -0.277 0.000 0.919 219 L HN 0.331 nan 8.230 nan 0.000 0.442 220 L N -1.414 120.004 121.223 0.324 0.000 2.083 220 L HA -0.193 4.147 4.340 0.001 0.000 0.209 220 L C 2.372 179.397 176.870 0.257 0.000 1.083 220 L CA 1.500 56.565 54.840 0.375 0.000 0.752 220 L CB -0.545 41.657 42.059 0.238 0.000 0.899 220 L HN 0.444 nan 8.230 nan 0.000 0.433 221 S N -2.510 113.251 115.700 0.102 0.000 2.783 221 S HA 0.030 4.500 4.470 0.001 0.000 0.205 221 S C 1.955 176.613 174.600 0.096 0.000 0.910 221 S CA 0.367 58.618 58.200 0.084 0.000 0.861 221 S CB -0.155 63.019 63.200 -0.043 0.000 0.830 221 S HN 0.117 nan 8.310 nan 0.000 0.630 222 S N 1.358 117.086 115.700 0.045 0.000 2.383 222 S HA 0.394 4.864 4.470 0.001 0.000 0.229 222 S C 1.169 175.794 174.600 0.043 0.000 1.030 222 S CA 1.003 59.222 58.200 0.031 0.000 1.002 222 S CB -1.040 62.157 63.200 -0.004 0.000 0.829 222 S HN 1.342 nan 8.310 nan 0.000 0.467 223 G N 0.286 109.114 108.800 0.047 0.000 2.423 223 G HA2 0.082 4.042 3.960 0.001 0.000 0.684 223 G HA3 0.082 4.042 3.960 0.001 0.000 0.684 223 G C -1.170 173.625 174.900 -0.175 0.000 1.309 223 G CA -0.712 44.386 45.100 -0.003 0.000 0.950 223 G HN 0.289 nan 8.290 nan 0.000 0.587 224 F N 0.926 120.510 119.950 -0.609 0.000 2.469 224 F HA 0.774 5.301 4.527 0.001 0.000 0.332 224 F C 0.197 175.741 175.800 -0.427 0.000 1.103 224 F CA -0.710 56.871 58.000 -0.698 0.000 0.979 224 F CB 2.345 40.540 39.000 -1.342 0.000 1.137 224 F HN 0.489 nan 8.300 nan 0.000 0.463 225 S N 7.316 122.242 115.700 -1.290 0.000 2.461 225 S HA 0.409 4.880 4.470 0.001 0.000 0.322 225 S C -2.618 171.042 174.600 -1.568 0.000 1.063 225 S CA -1.161 56.420 58.200 -1.032 0.000 1.120 225 S CB 0.857 63.714 63.200 -0.572 0.000 0.968 225 S HN 0.402 nan 8.310 nan 0.000 0.467 226 P HA 0.204 nan 4.420 nan 0.000 0.269 226 P C -0.449 176.202 177.300 -1.082 0.000 1.209 226 P CA 0.011 62.324 63.100 -1.313 0.000 0.776 226 P CB 0.407 31.619 31.700 -0.813 0.000 0.876 227 D N 2.145 121.748 120.400 -1.328 0.000 2.968 227 D HA 0.231 4.872 4.640 0.001 0.000 0.301 227 D C -1.391 174.548 176.300 -0.602 0.000 1.226 227 D CA -0.224 53.356 54.000 -0.701 0.000 0.746 227 D CB -0.433 40.107 40.800 -0.433 0.000 1.278 227 D HN 0.128 nan 8.370 nan 0.000 0.544 228 F N 0.599 120.305 119.950 -0.407 0.000 2.492 228 F HA 0.790 5.317 4.527 0.000 0.000 0.327 228 F C 0.741 176.352 175.800 -0.315 0.000 1.079 228 F CA -1.340 56.250 58.000 -0.684 0.000 0.967 228 F CB 1.929 39.974 39.000 -1.591 0.000 1.169 228 F HN 0.041 nan 8.300 nan 0.000 0.472 229 A N 1.392 124.264 122.820 0.087 0.000 2.355 229 A HA 0.805 5.125 4.320 0.001 0.000 0.317 229 A C -0.826 177.007 177.584 0.415 0.000 1.094 229 A CA -0.563 51.611 52.037 0.228 0.000 0.764 229 A CB 1.298 20.433 19.000 0.226 0.000 1.230 229 A HN 0.687 nan 8.150 nan 0.000 0.448 230 T N 1.474 116.239 114.554 0.352 0.000 2.848 230 T HA 0.538 4.889 4.350 0.001 0.000 0.285 230 T C -0.774 174.063 174.700 0.228 0.000 0.995 230 T CA -0.339 61.989 62.100 0.381 0.000 0.970 230 T CB 1.435 70.526 68.868 0.372 0.000 0.976 230 T HN 0.473 nan 8.240 nan 0.000 0.441 231 V N 4.641 124.675 119.914 0.200 0.000 2.417 231 V HA 0.554 4.675 4.120 0.001 0.000 0.291 231 V C -0.337 175.849 176.094 0.153 0.000 1.024 231 V CA -0.723 61.660 62.300 0.137 0.000 0.861 231 V CB 1.289 33.165 31.823 0.087 0.000 0.985 231 V HN 0.775 nan 8.190 nan 0.000 0.436 232 I N 4.316 124.993 120.570 0.179 0.000 2.465 232 I HA 0.490 4.660 4.170 0.001 0.000 0.291 232 I C 0.296 176.580 176.117 0.279 0.000 1.014 232 I CA -0.353 61.088 61.300 0.234 0.000 1.093 232 I CB 2.478 40.653 38.000 0.292 0.000 1.267 232 I HN 0.699 nan 8.210 nan 0.000 0.431 233 T N 3.128 117.771 114.554 0.149 0.000 2.929 233 T HA 0.781 5.131 4.350 0.001 0.000 0.284 233 T C -0.547 174.041 174.700 -0.186 0.000 1.014 233 T CA -0.737 61.381 62.100 0.030 0.000 1.051 233 T CB 2.115 70.991 68.868 0.013 0.000 1.028 233 T HN 0.453 nan 8.240 nan 0.000 0.485 234 M N 2.555 121.902 119.600 -0.422 0.000 2.277 234 M HA 0.360 4.841 4.480 0.001 0.000 0.282 234 M C -1.511 174.526 176.300 -0.439 0.000 1.074 234 M CA -0.678 54.215 55.300 -0.679 0.000 0.954 234 M CB 2.064 33.599 32.600 -1.775 0.000 1.672 234 M HN 0.789 nan 8.290 nan 0.000 0.471 235 D N 3.158 123.376 120.400 -0.304 0.000 2.425 235 D HA 0.166 4.807 4.640 0.001 0.000 0.247 235 D C 0.459 176.644 176.300 -0.192 0.000 1.147 235 D CA 0.280 54.160 54.000 -0.200 0.000 0.879 235 D CB 1.157 41.873 40.800 -0.141 0.000 1.179 235 D HN 0.774 nan 8.370 nan 0.000 0.456 236 R N 2.465 122.887 120.500 -0.130 0.000 2.241 236 R HA -0.075 4.265 4.340 0.001 0.000 0.224 236 R C 1.337 177.596 176.300 -0.067 0.000 1.101 236 R CA 0.862 56.910 56.100 -0.087 0.000 0.995 236 R CB 0.311 30.584 30.300 -0.046 0.000 0.870 236 R HN 0.362 nan 8.270 nan 0.000 0.463 237 K N 0.169 120.527 120.400 -0.070 0.000 2.374 237 K HA 0.198 4.518 4.320 0.001 0.000 0.196 237 K C 0.212 176.781 176.600 -0.052 0.000 1.023 237 K CA -0.155 56.102 56.287 -0.050 0.000 1.103 237 K CB 0.943 33.418 32.500 -0.043 0.000 0.848 237 K HN 0.032 nan 8.250 nan 0.000 0.528 238 A N 1.405 124.179 122.820 -0.076 0.000 2.546 238 A HA -0.013 4.307 4.320 0.001 0.000 0.243 238 A C 1.462 179.023 177.584 -0.039 0.000 1.063 238 A CA 0.257 52.254 52.037 -0.067 0.000 0.757 238 A CB 0.572 19.508 19.000 -0.105 0.000 0.991 238 A HN 0.213 nan 8.150 nan 0.000 0.503 239 S N 1.722 117.408 115.700 -0.022 0.000 2.359 239 S HA -0.161 4.309 4.470 0.001 0.000 0.224 239 S C 1.152 175.755 174.600 0.006 0.000 1.035 239 S CA 1.796 59.992 58.200 -0.007 0.000 1.018 239 S CB -0.275 62.924 63.200 -0.002 0.000 0.876 239 S HN 0.728 nan 8.310 nan 0.000 0.448 240 K N 1.357 121.764 120.400 0.011 0.000 2.267 240 K HA 0.163 4.484 4.320 0.001 0.000 0.282 240 K C -0.275 176.359 176.600 0.057 0.000 1.078 240 K CA -0.265 56.044 56.287 0.038 0.000 0.903 240 K CB 0.494 33.020 32.500 0.043 0.000 1.111 240 K HN 0.189 nan 8.250 nan 0.000 0.475 241 Q N 3.234 123.091 119.800 0.095 0.000 2.225 241 Q HA 0.131 4.472 4.340 0.001 0.000 0.259 241 Q C -0.898 175.306 176.000 0.340 0.000 0.872 241 Q CA 0.144 56.054 55.803 0.179 0.000 1.042 241 Q CB 0.970 29.790 28.738 0.137 0.000 1.142 241 Q HN 0.629 nan 8.270 nan 0.000 0.463 242 Q N -0.064 119.904 119.800 0.280 0.000 2.305 242 Q HA 0.488 4.828 4.340 0.001 0.000 0.271 242 Q C -1.031 175.114 176.000 0.243 0.000 1.046 242 Q CA -0.266 55.677 55.803 0.235 0.000 0.798 242 Q CB 2.420 31.229 28.738 0.118 0.000 1.286 242 Q HN -0.060 nan 8.270 nan 0.000 0.435 243 T N 1.816 116.512 114.554 0.236 0.000 2.886 243 T HA 0.445 4.795 4.350 0.001 0.000 0.292 243 T C -0.647 174.125 174.700 0.120 0.000 1.012 243 T CA -0.848 61.385 62.100 0.223 0.000 0.982 243 T CB 0.976 70.082 68.868 0.397 0.000 1.018 243 T HN 0.356 nan 8.240 nan 0.000 0.451 244 N N 2.002 120.766 118.700 0.107 0.000 2.487 244 N HA 0.661 5.402 4.740 0.001 0.000 0.292 244 N C -0.982 174.588 175.510 0.101 0.000 1.108 244 N CA -0.507 52.594 53.050 0.085 0.000 0.956 244 N CB 1.921 40.447 38.487 0.066 0.000 1.176 244 N HN 0.627 nan 8.380 nan 0.000 0.484 245 I N 0.327 120.967 120.570 0.118 0.000 2.692 245 I HA 0.245 4.415 4.170 0.001 0.000 0.293 245 I C -1.463 174.764 176.117 0.183 0.000 1.200 245 I CA -0.663 60.718 61.300 0.136 0.000 1.036 245 I CB 1.917 39.988 38.000 0.118 0.000 1.258 245 I HN 0.266 nan 8.210 nan 0.000 0.421 246 D N 6.854 127.348 120.400 0.156 0.000 2.168 246 D HA 0.442 5.082 4.640 0.001 0.000 0.246 246 D C -0.863 175.564 176.300 0.213 0.000 1.050 246 D CA -0.138 53.960 54.000 0.164 0.000 0.857 246 D CB 2.840 43.702 40.800 0.104 0.000 1.169 246 D HN 0.120 nan 8.370 nan 0.000 0.453 247 V N 3.109 123.189 119.914 0.277 0.000 2.487 247 V HA 0.399 4.520 4.120 0.001 0.000 0.298 247 V C -0.268 176.005 176.094 0.299 0.000 1.028 247 V CA -0.714 61.778 62.300 0.320 0.000 0.860 247 V CB 1.631 33.705 31.823 0.418 0.000 0.991 247 V HN 0.336 nan 8.190 nan 0.000 0.427 248 I N 4.988 125.747 120.570 0.316 0.000 2.436 248 I HA 0.453 4.623 4.170 0.001 0.000 0.289 248 I C -0.707 175.672 176.117 0.437 0.000 1.010 248 I CA -0.368 61.112 61.300 0.300 0.000 1.098 248 I CB 1.503 39.616 38.000 0.187 0.000 1.266 248 I HN 0.452 nan 8.210 nan 0.000 0.434 249 Y N 4.453 124.840 120.300 0.145 0.000 2.341 249 Y HA 0.606 5.156 4.550 0.001 0.000 0.337 249 Y C 0.245 176.235 175.900 0.149 0.000 1.014 249 Y CA -0.601 57.603 58.100 0.173 0.000 1.111 249 Y CB 1.618 40.171 38.460 0.156 0.000 1.194 249 Y HN 0.509 nan 8.280 nan 0.000 0.462 250 E N 2.581 122.939 120.200 0.264 0.000 2.393 250 E HA 0.476 4.826 4.350 0.001 0.000 0.273 250 E C -1.349 175.357 176.600 0.176 0.000 0.918 250 E CA -1.313 55.199 56.400 0.186 0.000 0.773 250 E CB 3.073 32.848 29.700 0.125 0.000 1.275 250 E HN 0.469 nan 8.360 nan 0.000 0.451 251 R N 1.597 122.158 120.500 0.102 0.000 2.532 251 R HA 0.439 4.779 4.340 0.001 0.000 0.297 251 R C -1.811 174.459 176.300 -0.051 0.000 0.984 251 R CA -0.475 55.629 56.100 0.006 0.000 0.884 251 R CB 1.408 31.735 30.300 0.045 0.000 1.182 251 R HN 0.265 nan 8.270 nan 0.000 0.442 252 V N 5.313 125.146 119.914 -0.135 0.000 2.370 252 V HA 0.499 4.619 4.120 0.001 0.000 0.283 252 V C 0.026 175.996 176.094 -0.207 0.000 1.023 252 V CA -0.666 61.559 62.300 -0.125 0.000 0.857 252 V CB 1.460 33.210 31.823 -0.122 0.000 0.985 252 V HN 0.724 nan 8.190 nan 0.000 0.443 253 R N 2.639 123.062 120.500 -0.128 0.000 2.514 253 R HA 0.559 4.899 4.340 0.001 0.000 0.301 253 R C -1.215 174.947 176.300 -0.230 0.000 0.962 253 R CA -0.824 55.172 56.100 -0.174 0.000 0.882 253 R CB 1.720 32.040 30.300 0.032 0.000 1.143 253 R HN 0.620 nan 8.270 nan 0.000 0.452 254 D N 0.237 120.285 120.400 -0.587 0.000 2.387 254 D HA 0.142 4.782 4.640 0.001 0.000 0.255 254 D C -0.856 175.378 176.300 -0.110 0.000 1.081 254 D CA -0.109 53.595 54.000 -0.494 0.000 0.994 254 D CB 1.052 41.362 40.800 -0.816 0.000 1.127 254 D HN 0.291 nan 8.370 nan 0.000 0.513 255 D N 0.340 120.780 120.400 0.067 0.000 2.461 255 D HA 0.118 4.758 4.640 0.001 0.000 0.240 255 D C -1.562 174.994 176.300 0.426 0.000 1.094 255 D CA -0.539 53.616 54.000 0.257 0.000 0.868 255 D CB -0.015 40.791 40.800 0.011 0.000 1.062 255 D HN 0.249 nan 8.370 nan 0.000 0.530 256 Y N 3.431 123.996 120.300 0.441 0.000 2.404 256 Y HA 0.336 4.887 4.550 0.001 0.000 0.344 256 Y C -0.366 175.762 175.900 0.379 0.000 0.970 256 Y CA -0.390 57.951 58.100 0.401 0.000 1.180 256 Y CB 0.623 39.315 38.460 0.386 0.000 1.138 256 Y HN 0.247 nan 8.280 nan 0.000 0.510 257 Q N 6.293 126.050 119.800 -0.072 0.000 2.306 257 Q HA 0.596 4.937 4.340 0.001 0.000 0.265 257 Q C -1.404 174.574 176.000 -0.037 0.000 1.022 257 Q CA -1.080 54.773 55.803 0.084 0.000 0.853 257 Q CB 2.969 31.812 28.738 0.174 0.000 1.327 257 Q HN 0.688 nan 8.270 nan 0.000 0.449 258 L N 2.568 123.870 121.223 0.132 0.000 2.362 258 L HA 0.574 4.915 4.340 0.001 0.000 0.271 258 L C -0.687 176.379 176.870 0.325 0.000 1.002 258 L CA -0.875 54.014 54.840 0.082 0.000 0.818 258 L CB 1.693 43.593 42.059 -0.265 0.000 1.298 258 L HN 0.728 nan 8.230 nan 0.000 0.420 259 H N 0.867 120.159 119.070 0.369 0.000 2.974 259 H HA 0.167 4.723 4.556 0.001 0.000 0.366 259 H C -2.009 173.531 175.328 0.354 0.000 1.155 259 H CA -0.835 55.440 56.048 0.377 0.000 1.186 259 H CB 1.557 31.432 29.762 0.189 0.000 1.799 259 H HN 0.762 nan 8.280 nan 0.000 0.541 260 W N 5.653 126.902 121.300 -0.085 0.000 2.335 260 W HA 0.168 4.828 4.660 0.000 0.000 0.306 260 W C -0.075 176.312 176.519 -0.220 0.000 1.216 260 W CA -0.068 56.948 57.345 -0.549 0.000 1.237 260 W CB 1.374 30.362 29.460 -0.787 0.000 1.243 260 W HN 0.829 nan 8.180 nan 0.000 0.493 261 T N 1.468 115.554 114.554 -0.780 0.000 3.366 261 T HA 0.100 4.451 4.350 0.001 0.000 0.249 261 T C 0.992 175.298 174.700 -0.657 0.000 1.028 261 T CA 0.430 62.227 62.100 -0.504 0.000 0.938 261 T CB -0.052 68.566 68.868 -0.416 0.000 1.046 261 T HN 0.572 nan 8.240 nan 0.000 0.587 262 S N -0.706 114.410 115.700 -0.973 0.000 2.206 262 S HA -0.247 4.223 4.470 0.001 0.000 0.241 262 S C 1.221 175.529 174.600 -0.487 0.000 1.163 262 S CA 1.778 59.745 58.200 -0.388 0.000 1.532 262 S CB -1.966 61.158 63.200 -0.126 0.000 1.946 262 S HN 0.751 nan 8.310 nan 0.000 0.590 263 T N 1.171 115.135 114.554 -0.984 0.000 2.964 263 T HA 0.295 4.646 4.350 0.001 0.000 0.250 263 T C -0.011 174.077 174.700 -1.020 0.000 0.982 263 T CA 1.020 62.717 62.100 -0.672 0.000 0.959 263 T CB -0.010 68.626 68.868 -0.387 0.000 1.141 263 T HN 0.760 nan 8.240 nan 0.000 0.494 264 N N -1.211 116.501 118.700 -1.647 0.000 3.339 264 N HA 0.142 4.882 4.740 0.001 0.000 0.275 264 N C -1.779 173.138 175.510 -0.989 0.000 1.514 264 N CA -0.796 51.573 53.050 -1.135 0.000 0.879 264 N CB 0.032 38.340 38.487 -0.297 0.000 1.557 264 N HN 0.218 nan 8.380 nan 0.000 0.524 265 W N 0.564 121.819 121.300 -0.075 0.000 2.365 265 W HA 0.512 5.173 4.660 0.000 0.000 0.316 265 W C 0.554 177.007 176.519 -0.109 0.000 1.164 265 W CA -0.368 56.963 57.345 -0.024 0.000 1.204 265 W CB 1.142 30.645 29.460 0.072 0.000 1.213 265 W HN 0.391 nan 8.180 nan 0.000 0.539 266 K N 2.438 122.809 120.400 -0.048 0.000 2.471 266 K HA 0.643 4.963 4.320 0.001 0.000 0.252 266 K C -0.244 176.280 176.600 -0.128 0.000 0.938 266 K CA -0.591 55.584 56.287 -0.187 0.000 0.796 266 K CB 1.200 33.469 32.500 -0.386 0.000 1.161 266 K HN 0.632 nan 8.250 nan 0.000 0.425 267 G N 1.413 110.186 108.800 -0.045 0.000 2.432 267 G HA2 0.591 4.551 3.960 0.001 0.000 0.331 267 G HA3 0.591 4.551 3.960 0.001 0.000 0.331 267 G C -0.800 174.138 174.900 0.063 0.000 1.170 267 G CA -0.557 44.498 45.100 -0.075 0.000 0.943 267 G HN 0.602 nan 8.290 nan 0.000 0.483 268 T N -1.508 113.061 114.554 0.026 0.000 2.896 268 T HA 0.656 5.006 4.350 0.001 0.000 0.297 268 T C -0.929 173.878 174.700 0.179 0.000 1.108 268 T CA -1.042 61.213 62.100 0.257 0.000 1.004 268 T CB 2.332 71.369 68.868 0.282 0.000 1.159 268 T HN 0.517 nan 8.240 nan 0.000 0.499 269 N N -0.221 118.658 118.700 0.299 0.000 2.295 269 N HA 0.558 5.298 4.740 0.001 0.000 0.293 269 N C -1.564 174.075 175.510 0.215 0.000 1.040 269 N CA -0.360 52.901 53.050 0.353 0.000 0.840 269 N CB 2.339 41.116 38.487 0.483 0.000 1.468 269 N HN 0.744 nan 8.380 nan 0.000 0.478 270 T N 2.728 117.377 114.554 0.158 0.000 2.779 270 T HA 0.372 4.722 4.350 0.001 0.000 0.280 270 T C -0.386 174.296 174.700 -0.031 0.000 0.987 270 T CA -0.574 61.543 62.100 0.029 0.000 0.966 270 T CB 0.622 69.466 68.868 -0.040 0.000 0.933 270 T HN 0.322 nan 8.240 nan 0.000 0.442 271 K N 2.264 122.633 120.400 -0.052 0.000 2.185 271 K HA 0.225 4.546 4.320 0.001 0.000 0.271 271 K C -0.131 176.368 176.600 -0.168 0.000 1.013 271 K CA -0.693 55.533 56.287 -0.102 0.000 0.943 271 K CB 0.411 32.879 32.500 -0.054 0.000 0.998 271 K HN 0.544 nan 8.250 nan 0.000 0.468 272 D N 1.749 122.028 120.400 -0.201 0.000 2.692 272 D HA -0.197 4.443 4.640 0.001 0.000 0.233 272 D C 0.719 176.866 176.300 -0.255 0.000 1.172 272 D CA 0.771 54.655 54.000 -0.195 0.000 0.636 272 D CB -0.388 40.331 40.800 -0.135 0.000 1.028 272 D HN 0.476 nan 8.370 nan 0.000 0.419 273 K N -0.989 119.178 120.400 -0.388 0.000 2.155 273 K HA -0.059 4.261 4.320 0.001 0.000 0.203 273 K C 0.326 176.436 176.600 -0.816 0.000 1.052 273 K CA 1.006 56.860 56.287 -0.721 0.000 0.948 273 K CB 0.299 32.092 32.500 -1.179 0.000 0.728 273 K HN 0.390 nan 8.250 nan 0.000 0.448 274 W N 0.152 121.359 121.300 -0.154 0.000 3.032 274 W HA 0.285 4.945 4.660 0.000 0.000 0.335 274 W C -0.891 175.555 176.519 -0.121 0.000 1.154 274 W CA -0.642 56.624 57.345 -0.133 0.000 1.204 274 W CB 1.421 30.786 29.460 -0.158 0.000 1.416 274 W HN -0.350 nan 8.180 nan 0.000 0.521 275 T N 2.222 116.863 114.554 0.145 0.000 2.937 275 T HA 0.220 4.570 4.350 0.001 0.000 0.297 275 T C -0.939 173.804 174.700 0.071 0.000 0.991 275 T CA -0.575 61.565 62.100 0.066 0.000 0.990 275 T CB 1.620 70.504 68.868 0.028 0.000 0.991 275 T HN 0.081 nan 8.240 nan 0.000 0.440 276 D N 2.863 123.297 120.400 0.056 0.000 2.349 276 D HA 0.276 4.916 4.640 0.001 0.000 0.232 276 D C 0.002 176.341 176.300 0.066 0.000 1.071 276 D CA -0.455 53.575 54.000 0.050 0.000 0.832 276 D CB 1.739 42.561 40.800 0.038 0.000 1.086 276 D HN 0.290 nan 8.370 nan 0.000 0.504 277 R N 1.150 121.686 120.500 0.060 0.000 2.387 277 R HA 0.392 4.733 4.340 0.001 0.000 0.314 277 R C -0.971 175.370 176.300 0.068 0.000 0.958 277 R CA -0.503 55.642 56.100 0.075 0.000 0.846 277 R CB 1.200 31.537 30.300 0.061 0.000 1.147 277 R HN 0.251 nan 8.270 nan 0.000 0.447 278 S N 2.543 118.302 115.700 0.098 0.000 2.669 278 S HA 0.272 4.743 4.470 0.001 0.000 0.315 278 S C -1.108 173.542 174.600 0.083 0.000 1.106 278 S CA -0.417 57.823 58.200 0.065 0.000 1.107 278 S CB 1.236 64.465 63.200 0.048 0.000 0.990 278 S HN 0.576 nan 8.310 nan 0.000 0.471 279 S N 3.241 118.971 115.700 0.050 0.000 2.525 279 S HA 0.674 5.144 4.470 0.001 0.000 0.290 279 S C -0.866 173.737 174.600 0.005 0.000 1.152 279 S CA -0.484 57.749 58.200 0.056 0.000 1.072 279 S CB 1.303 64.532 63.200 0.048 0.000 1.027 279 S HN 0.812 nan 8.310 nan 0.000 0.500 280 E N 1.790 121.996 120.200 0.011 0.000 2.308 280 E HA 0.437 4.787 4.350 0.001 0.000 0.275 280 E C -1.120 175.395 176.600 -0.142 0.000 0.890 280 E CA -0.613 55.716 56.400 -0.118 0.000 0.754 280 E CB 1.318 30.916 29.700 -0.170 0.000 1.207 280 E HN 0.594 nan 8.360 nan 0.000 0.426 281 R N 3.676 124.026 120.500 -0.249 0.000 2.393 281 R HA 0.465 4.805 4.340 0.001 0.000 0.310 281 R C -1.347 174.750 176.300 -0.338 0.000 0.968 281 R CA -0.326 55.677 56.100 -0.162 0.000 0.867 281 R CB 0.584 30.838 30.300 -0.078 0.000 1.124 281 R HN 0.529 nan 8.270 nan 0.000 0.450 282 Y N 2.231 122.525 120.300 -0.009 0.000 2.468 282 Y HA 0.353 4.903 4.550 0.001 0.000 0.342 282 Y C -0.261 175.613 175.900 -0.043 0.000 1.021 282 Y CA -0.835 57.244 58.100 -0.035 0.000 1.079 282 Y CB 1.878 40.306 38.460 -0.053 0.000 1.226 282 Y HN 0.445 nan 8.280 nan 0.000 0.460 283 K N 2.766 123.219 120.400 0.088 0.000 2.235 283 K HA 0.591 4.912 4.320 0.001 0.000 0.266 283 K C -1.657 174.924 176.600 -0.033 0.000 0.980 283 K CA -0.116 56.186 56.287 0.025 0.000 0.849 283 K CB 0.509 33.013 32.500 0.006 0.000 1.098 283 K HN 0.657 nan 8.250 nan 0.000 0.445 284 I N 3.490 124.018 120.570 -0.070 0.000 2.339 284 I HA 0.204 4.374 4.170 0.001 0.000 0.290 284 I C -0.581 175.423 176.117 -0.187 0.000 0.994 284 I CA -0.679 60.499 61.300 -0.204 0.000 1.191 284 I CB 1.547 39.324 38.000 -0.371 0.000 1.343 284 I HN 0.626 nan 8.210 nan 0.000 0.458 285 D N 6.147 126.434 120.400 -0.189 0.000 2.460 285 D HA 0.149 4.789 4.640 0.001 0.000 0.232 285 D C 0.383 176.548 176.300 -0.225 0.000 1.079 285 D CA -0.471 53.451 54.000 -0.130 0.000 0.864 285 D CB 0.687 41.422 40.800 -0.108 0.000 1.048 285 D HN 0.379 nan 8.370 nan 0.000 0.523 286 W N 2.322 123.608 121.300 -0.023 0.000 2.465 286 W HA 0.005 4.665 4.660 0.001 0.000 0.268 286 W C 1.934 178.363 176.519 -0.150 0.000 1.242 286 W CA 0.143 57.462 57.345 -0.044 0.000 1.248 286 W CB 0.222 29.724 29.460 0.070 0.000 1.118 286 W HN 0.473 nan 8.180 nan 0.000 0.587 287 E N 0.357 120.604 120.200 0.079 0.000 2.042 287 E HA -0.104 4.246 4.350 0.001 0.000 0.189 287 E C 1.820 178.368 176.600 -0.086 0.000 0.974 287 E CA 0.901 57.308 56.400 0.012 0.000 0.806 287 E CB -0.163 29.554 29.700 0.027 0.000 0.769 287 E HN 0.197 nan 8.360 nan 0.000 0.451 288 K N 0.630 120.948 120.400 -0.136 0.000 2.459 288 K HA 0.002 4.322 4.320 0.001 0.000 0.193 288 K C -0.346 176.068 176.600 -0.311 0.000 1.030 288 K CA 0.212 56.400 56.287 -0.164 0.000 1.026 288 K CB 0.253 32.682 32.500 -0.119 0.000 0.809 288 K HN 0.076 nan 8.250 nan 0.000 0.504 289 E N 1.498 121.339 120.200 -0.600 0.000 2.230 289 E HA -0.212 4.139 4.350 0.001 0.000 0.206 289 E C -1.046 174.977 176.600 -0.963 0.000 1.309 289 E CA 0.715 56.313 56.400 -1.336 0.000 0.697 289 E CB -1.275 27.974 29.700 -0.751 0.000 1.146 289 E HN 0.549 nan 8.360 nan 0.000 0.363 290 E N -0.114 119.699 120.200 -0.646 0.000 2.383 290 E HA 0.679 5.030 4.350 0.001 0.000 0.275 290 E C -0.638 175.876 176.600 -0.143 0.000 0.918 290 E CA -1.006 55.325 56.400 -0.115 0.000 0.764 290 E CB 1.951 31.617 29.700 -0.056 0.000 1.252 290 E HN 0.100 nan 8.360 nan 0.000 0.449 291 M N 2.219 121.609 119.600 -0.350 0.000 2.393 291 M HA 0.463 4.944 4.480 0.001 0.000 0.316 291 M C -1.406 174.813 176.300 -0.134 0.000 1.087 291 M CA -0.181 54.845 55.300 -0.457 0.000 0.937 291 M CB 2.254 34.153 32.600 -1.169 0.000 1.668 291 M HN 0.919 nan 8.290 nan 0.000 0.438 292 T N 0.438 114.986 114.554 -0.010 0.000 2.883 292 T HA 0.789 5.139 4.350 0.001 0.000 0.296 292 T C -1.070 173.692 174.700 0.104 0.000 1.117 292 T CA -0.911 61.232 62.100 0.072 0.000 1.006 292 T CB 1.719 70.603 68.868 0.028 0.000 1.191 292 T HN 0.782 nan 8.240 nan 0.000 0.508 293 N N 0.000 118.724 118.700 0.040 0.000 1.763 293 N HA 0.000 4.740 4.740 0.001 0.000 0.220 293 N CA 0.000 52.973 53.050 -0.128 0.000 0.885 293 N CB 0.000 38.282 38.487 -0.342 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667