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 7ahl_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYMSTLTYGF 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 D N 1.276 121.679 120.400 0.005 0.000 2.133 2 D HA -0.315 nan 4.640 nan 0.000 0.192 2 D C 1.827 178.130 176.300 0.005 0.000 1.001 2 D CA 3.577 57.580 54.000 0.005 0.000 0.844 2 D CB -0.044 40.758 40.800 0.003 0.000 0.944 2 D HN 0.457 8.828 8.370 0.003 0.000 0.447 3 S N -1.961 113.742 115.700 0.005 0.000 2.447 3 S HA -0.168 nan 4.470 nan 0.000 0.233 3 S C 2.115 176.719 174.600 0.006 0.000 1.006 3 S CA 2.486 60.689 58.200 0.005 0.000 0.957 3 S CB -0.298 62.905 63.200 0.004 0.000 0.773 3 S HN 0.190 8.495 8.310 0.004 0.008 0.507 4 D N 2.441 122.846 120.400 0.007 0.000 2.312 4 D HA -0.097 nan 4.640 nan 0.000 0.211 4 D C 0.707 177.012 176.300 0.008 0.000 0.964 4 D CA 2.605 56.610 54.000 0.008 0.000 0.877 4 D CB 0.427 41.233 40.800 0.010 0.000 0.924 4 D HN -0.196 8.040 8.370 0.007 0.139 0.515 5 I N -7.461 113.114 120.570 0.008 0.000 3.762 5 I HA 0.223 nan 4.170 nan 0.000 0.333 5 I C -1.021 175.100 176.117 0.007 0.000 1.566 5 I CA -0.786 60.519 61.300 0.008 0.000 1.129 5 I CB -0.495 37.510 38.000 0.008 0.000 1.218 5 I HN -0.707 7.356 8.210 0.007 0.152 0.456 6 N N -1.670 117.034 118.700 0.006 0.000 2.747 6 N HA -0.457 nan 4.740 nan 0.000 0.249 6 N C -1.138 174.375 175.510 0.005 0.000 1.107 6 N CA 1.669 54.722 53.050 0.006 0.000 0.707 6 N CB -1.297 37.193 38.487 0.005 0.000 1.054 6 N HN -0.334 7.884 8.380 0.006 0.166 0.555 7 I N -1.958 118.616 120.570 0.006 0.000 2.530 7 I HA 0.086 nan 4.170 nan 0.000 0.297 7 I C -1.600 174.519 176.117 0.005 0.000 1.011 7 I CA -1.639 59.665 61.300 0.006 0.000 1.107 7 I CB 2.136 40.139 38.000 0.006 0.000 1.285 7 I HN -0.298 7.889 8.210 0.006 0.026 0.436 8 K N 5.983 126.385 120.400 0.004 0.000 2.436 8 K HA -0.085 nan 4.320 nan 0.000 0.282 8 K C 0.230 176.832 176.600 0.003 0.000 1.044 8 K CA 0.559 56.848 56.287 0.003 0.000 1.028 8 K CB 0.659 33.162 32.500 0.004 0.000 0.919 8 K HN 0.151 8.404 8.250 0.005 0.000 0.474 9 T N 5.827 120.382 114.554 0.001 0.000 2.849 9 T HA -0.296 nan 4.350 nan 0.000 0.289 9 T C 0.957 175.656 174.700 -0.001 0.000 1.010 9 T CA 2.200 64.299 62.100 -0.000 0.000 1.161 9 T CB -0.718 68.149 68.868 -0.001 0.000 0.989 9 T HN 0.430 8.671 8.240 0.002 0.000 0.523 10 G N 6.370 115.168 108.800 -0.003 0.000 2.199 10 G HA2 -0.403 nan 3.960 nan 0.000 0.254 10 G HA3 -0.403 nan 3.960 nan 0.000 0.254 10 G C 1.164 176.064 174.900 -0.001 0.000 0.982 10 G CA 0.790 45.888 45.100 -0.005 0.000 0.632 10 G HN 0.136 8.679 8.290 -0.003 -0.255 0.529 11 T N 2.921 117.476 114.554 0.002 0.000 2.803 11 T HA -0.237 nan 4.350 nan 0.000 0.269 11 T C 1.230 175.935 174.700 0.008 0.000 1.052 11 T CA 3.850 65.953 62.100 0.006 0.000 1.136 11 T CB -0.266 68.606 68.868 0.007 0.000 0.864 11 T HN -0.022 8.138 8.240 0.002 0.082 0.467 12 T N -0.681 113.877 114.554 0.007 0.000 3.086 12 T HA 0.210 nan 4.350 nan 0.000 0.250 12 T C -0.537 174.165 174.700 0.003 0.000 1.074 12 T CA -0.279 61.827 62.100 0.010 0.000 0.988 12 T CB 0.074 68.949 68.868 0.011 0.000 0.988 12 T HN 0.174 8.377 8.240 0.004 0.039 0.530 13 D N 2.028 122.424 120.400 -0.007 0.000 2.283 13 D HA 0.173 nan 4.640 nan 0.000 0.248 13 D C -0.475 175.806 176.300 -0.031 0.000 1.072 13 D CA -0.112 53.875 54.000 -0.023 0.000 0.929 13 D CB 1.106 41.892 40.800 -0.024 0.000 1.182 13 D HN -0.424 7.776 8.370 -0.004 0.167 0.433 14 I N -0.809 119.720 120.570 -0.068 0.000 2.713 14 I HA -0.031 nan 4.170 nan 0.000 0.300 14 I C 0.950 177.032 176.117 -0.059 0.000 1.009 14 I CA 0.457 61.698 61.300 -0.100 0.000 1.305 14 I CB 1.158 39.008 38.000 -0.251 0.000 1.430 14 I HN 0.000 8.163 8.210 -0.078 0.000 0.546 15 G N 3.705 112.483 108.800 -0.037 0.000 2.184 15 G HA2 -0.270 nan 3.960 nan 0.000 0.206 15 G HA3 -0.270 nan 3.960 nan 0.000 0.206 15 G C -0.598 174.307 174.900 0.008 0.000 0.995 15 G CA -0.289 44.806 45.100 -0.008 0.000 0.651 15 G HN 0.318 8.881 8.290 -0.034 -0.293 0.511 16 S N 1.233 116.938 115.700 0.008 0.000 2.584 16 S HA -0.040 nan 4.470 nan 0.000 0.273 16 S C 0.177 174.788 174.600 0.019 0.000 1.311 16 S CA 0.372 58.580 58.200 0.013 0.000 1.034 16 S CB 1.019 64.225 63.200 0.010 0.000 0.939 16 S HN -0.440 7.872 8.310 0.004 0.000 0.513 17 N N 0.343 119.054 118.700 0.019 0.000 2.727 17 N HA -0.290 nan 4.740 nan 0.000 0.249 17 N C -1.698 173.828 175.510 0.027 0.000 1.048 17 N CA 0.927 53.990 53.050 0.021 0.000 0.714 17 N CB -0.195 38.304 38.487 0.020 0.000 0.959 17 N HN 0.389 8.778 8.380 0.016 0.000 0.544 18 T N -0.029 114.543 114.554 0.029 0.000 2.861 18 T HA 0.209 nan 4.350 nan 0.000 0.287 18 T C -0.459 174.264 174.700 0.038 0.000 1.003 18 T CA -0.450 61.673 62.100 0.038 0.000 0.977 18 T CB 2.572 71.468 68.868 0.046 0.000 0.996 18 T HN -0.341 7.902 8.240 0.026 0.013 0.448 19 T N 6.100 120.677 114.554 0.040 0.000 2.727 19 T HA 0.152 nan 4.350 nan 0.000 0.298 19 T C -0.539 174.191 174.700 0.051 0.000 0.942 19 T CA 0.014 62.136 62.100 0.037 0.000 0.997 19 T CB 0.194 69.079 68.868 0.029 0.000 0.917 19 T HN 0.220 8.484 8.240 0.041 0.000 0.487 20 V N 5.935 125.882 119.914 0.054 0.000 2.509 20 V HA 0.086 nan 4.120 nan 0.000 0.284 20 V C -0.579 175.558 176.094 0.071 0.000 1.047 20 V CA -0.763 61.582 62.300 0.074 0.000 0.952 20 V CB 0.460 32.321 31.823 0.063 0.000 0.988 20 V HN 0.396 8.613 8.190 0.044 0.000 0.469 21 K N 6.861 127.331 120.400 0.116 0.000 2.293 21 K HA 0.443 nan 4.320 nan 0.000 0.267 21 K C -1.032 175.641 176.600 0.122 0.000 1.010 21 K CA -1.194 55.160 56.287 0.112 0.000 0.875 21 K CB 1.095 33.658 32.500 0.106 0.000 1.106 21 K HN -0.024 8.329 8.250 0.171 0.000 0.450 22 T N -1.422 113.094 114.554 -0.064 0.000 2.940 22 T HA 0.774 nan 4.350 nan 0.000 0.288 22 T C -0.785 173.521 174.700 -0.656 0.000 1.045 22 T CA -3.061 58.802 62.100 -0.395 0.000 1.018 22 T CB 2.785 71.452 68.868 -0.334 0.000 1.151 22 T HN 0.294 8.508 8.240 -0.044 0.000 0.529 23 G N -1.657 106.349 108.800 -1.324 0.000 2.601 23 G HA2 0.165 nan 3.960 nan 0.000 0.291 23 G HA3 0.165 nan 3.960 nan 0.000 0.291 23 G C -3.191 171.256 174.900 -0.755 0.000 1.456 23 G CA 0.371 44.826 45.100 -1.075 0.000 0.804 23 G HN -0.098 7.204 8.290 -1.648 0.000 0.499 24 D N 0.354 120.612 120.400 -0.237 0.000 2.498 24 D HA 0.774 nan 4.640 nan 0.000 0.247 24 D C -1.081 175.247 176.300 0.047 0.000 1.070 24 D CA -0.400 53.583 54.000 -0.029 0.000 0.842 24 D CB 3.125 43.949 40.800 0.041 0.000 1.361 24 D HN 0.021 8.295 8.370 -0.160 0.000 0.484 25 L N 5.393 126.659 121.223 0.071 0.000 2.415 25 L HA 0.340 nan 4.340 nan 0.000 0.268 25 L C -1.897 175.018 176.870 0.075 0.000 0.984 25 L CA -0.995 53.912 54.840 0.112 0.000 0.853 25 L CB 1.830 43.987 42.059 0.163 0.000 1.215 25 L HN 0.324 8.584 8.230 0.049 0.000 0.419 26 V N 4.365 124.318 119.914 0.064 0.000 2.483 26 V HA 0.601 nan 4.120 nan 0.000 0.295 26 V C -0.402 175.721 176.094 0.047 0.000 1.035 26 V CA -1.093 61.221 62.300 0.023 0.000 0.896 26 V CB 1.714 33.571 31.823 0.056 0.000 0.986 26 V HN 0.204 8.440 8.190 0.077 0.000 0.447 27 T N 7.867 122.426 114.554 0.008 0.000 2.952 27 T HA 0.451 nan 4.350 nan 0.000 0.305 27 T C -2.545 172.215 174.700 0.099 0.000 1.064 27 T CA -0.342 61.782 62.100 0.041 0.000 1.008 27 T CB 3.010 71.869 68.868 -0.016 0.000 1.078 27 T HN 0.716 8.906 8.240 -0.084 0.000 0.459 28 Y N 4.728 125.040 120.300 0.020 0.000 2.328 28 Y HA 0.397 nan 4.550 nan 0.000 0.333 28 Y C -1.715 174.194 175.900 0.016 0.000 0.958 28 Y CA -2.289 55.841 58.100 0.051 0.000 1.167 28 Y CB 1.521 40.036 38.460 0.091 0.000 1.151 28 Y HN 0.196 8.591 8.280 0.191 0.000 0.470 29 D N 8.603 128.628 120.400 -0.625 0.000 2.380 29 D HA 0.180 nan 4.640 nan 0.000 0.230 29 D C -0.035 175.778 176.300 -0.813 0.000 1.154 29 D CA -1.429 52.268 54.000 -0.505 0.000 0.859 29 D CB 0.869 41.500 40.800 -0.283 0.000 1.045 29 D HN 0.245 8.298 8.370 -0.528 0.000 0.495 30 K N 5.630 125.695 120.400 -0.559 0.000 2.025 30 K HA -0.270 nan 4.320 nan 0.000 0.207 30 K C 2.043 178.546 176.600 -0.163 0.000 1.049 30 K CA 3.261 59.353 56.287 -0.325 0.000 0.933 30 K CB 0.169 32.647 32.500 -0.036 0.000 0.714 30 K HN 0.443 8.486 8.250 -0.344 0.000 0.438 31 E N -2.314 117.810 120.200 -0.126 0.000 2.204 31 E HA -0.218 nan 4.350 nan 0.000 0.194 31 E C 1.097 177.652 176.600 -0.074 0.000 0.989 31 E CA 2.089 58.444 56.400 -0.075 0.000 0.824 31 E CB -0.388 29.279 29.700 -0.056 0.000 0.756 31 E HN 0.073 8.395 8.360 -0.133 -0.042 0.477 32 N N -2.573 116.065 118.700 -0.103 0.000 2.254 32 N HA 0.117 nan 4.740 nan 0.000 0.190 32 N C -0.151 175.338 175.510 -0.035 0.000 1.107 32 N CA 0.047 53.062 53.050 -0.058 0.000 0.869 32 N CB 2.010 40.475 38.487 -0.036 0.000 0.983 32 N HN -0.381 8.146 8.380 -0.158 -0.242 0.487 33 G N 0.158 108.900 108.800 -0.097 0.000 2.350 33 G HA2 -0.501 nan 3.960 nan 0.000 0.298 33 G HA3 -0.501 nan 3.960 nan 0.000 0.298 33 G C -2.149 172.815 174.900 0.107 0.000 1.037 33 G CA 0.773 45.889 45.100 0.027 0.000 1.074 33 G HN -0.148 7.910 8.290 -0.190 0.118 0.511 34 M N -0.571 119.016 119.600 -0.022 0.000 2.204 34 M HA 0.328 nan 4.480 nan 0.000 0.293 34 M C -2.017 174.401 176.300 0.196 0.000 0.994 34 M CA -0.604 54.773 55.300 0.127 0.000 0.925 34 M CB 3.792 36.450 32.600 0.096 0.000 1.577 34 M HN -0.368 7.723 8.290 -0.332 0.000 0.439 35 H N 5.608 124.825 119.070 0.244 0.000 2.761 35 H HA 0.311 nan 4.556 nan 0.000 0.284 35 H C -1.478 173.885 175.328 0.059 0.000 1.105 35 H CA -1.015 55.177 56.048 0.239 0.000 1.352 35 H CB 1.415 31.272 29.762 0.159 0.000 1.423 35 H HN 0.683 9.205 8.280 0.404 0.000 0.464 36 K N 8.336 128.539 120.400 -0.328 0.000 2.265 36 K HA 0.356 nan 4.320 nan 0.000 0.267 36 K C -2.076 174.295 176.600 -0.382 0.000 0.994 36 K CA -1.517 54.480 56.287 -0.484 0.000 0.860 36 K CB 1.429 33.546 32.500 -0.639 0.000 1.099 36 K HN 0.801 8.943 8.250 -0.180 0.000 0.448 37 K N 4.611 124.854 120.400 -0.263 0.000 2.507 37 K HA 0.542 nan 4.320 nan 0.000 0.252 37 K C -2.413 174.171 176.600 -0.027 0.000 0.943 37 K CA -1.183 55.013 56.287 -0.153 0.000 0.808 37 K CB 3.078 35.465 32.500 -0.189 0.000 1.142 37 K HN -0.219 7.931 8.250 -0.165 0.000 0.426 38 V N 6.957 126.859 119.914 -0.020 0.000 2.398 38 V HA 0.618 nan 4.120 nan 0.000 0.286 38 V C -1.917 174.206 176.094 0.047 0.000 1.026 38 V CA -0.827 61.459 62.300 -0.024 0.000 0.868 38 V CB 1.518 33.202 31.823 -0.233 0.000 0.982 38 V HN 0.426 8.600 8.190 -0.026 0.000 0.443 39 F N 10.305 130.216 119.950 -0.066 0.000 2.375 39 F HA 0.686 nan 4.527 nan 0.000 0.361 39 F C -2.443 173.319 175.800 -0.062 0.000 1.117 39 F CA -2.663 55.276 58.000 -0.101 0.000 1.037 39 F CB 2.584 41.523 39.000 -0.102 0.000 1.192 39 F HN 0.629 9.026 8.300 0.160 0.000 0.452 40 Y N 4.891 124.752 120.300 -0.732 0.000 2.457 40 Y HA 0.787 nan 4.550 nan 0.000 0.333 40 Y C -2.069 173.407 175.900 -0.708 0.000 1.119 40 Y CA -3.265 54.464 58.100 -0.619 0.000 1.143 40 Y CB 2.601 40.778 38.460 -0.472 0.000 1.230 40 Y HN 0.602 8.338 8.280 -0.907 0.000 0.469 41 S N -0.186 115.350 115.700 -0.273 0.000 2.736 41 S HA 0.366 nan 4.470 nan 0.000 0.285 41 S C -1.710 172.844 174.600 -0.075 0.000 1.163 41 S CA -0.329 57.775 58.200 -0.160 0.000 1.025 41 S CB 2.187 65.316 63.200 -0.118 0.000 1.030 41 S HN 0.184 8.352 8.310 -0.237 0.000 0.486 42 F N 5.564 125.542 119.950 0.046 0.000 2.404 42 F HA 0.459 nan 4.527 nan 0.000 0.345 42 F C -1.057 174.784 175.800 0.068 0.000 1.110 42 F CA 0.202 58.237 58.000 0.059 0.000 1.130 42 F CB 1.750 40.780 39.000 0.050 0.000 1.129 42 F HN 0.903 9.329 8.300 0.391 0.109 0.500 43 I N 4.936 125.667 120.570 0.267 0.000 2.439 43 I HA 0.162 nan 4.170 nan 0.000 0.283 43 I C -2.084 174.151 176.117 0.196 0.000 1.023 43 I CA -0.590 60.816 61.300 0.176 0.000 1.100 43 I CB 2.502 40.557 38.000 0.092 0.000 1.238 43 I HN 0.666 9.047 8.210 0.286 0.000 0.445 44 D N 7.964 128.464 120.400 0.167 0.000 2.514 44 D HA 0.069 nan 4.640 nan 0.000 0.267 44 D C -1.707 174.659 176.300 0.111 0.000 1.165 44 D CA -2.215 51.877 54.000 0.153 0.000 0.958 44 D CB 0.167 41.050 40.800 0.138 0.000 0.992 44 D HN 0.298 8.755 8.370 0.145 0.000 0.506 45 D N 3.069 123.537 120.400 0.113 0.000 2.336 45 D HA -0.035 nan 4.640 nan 0.000 0.249 45 D C 0.565 176.929 176.300 0.108 0.000 1.213 45 D CA -0.537 53.520 54.000 0.096 0.000 0.870 45 D CB 0.960 41.810 40.800 0.083 0.000 1.076 45 D HN -0.317 8.132 8.370 0.131 0.000 0.483 46 K N 5.905 126.350 120.400 0.075 0.000 2.442 46 K HA -0.219 nan 4.320 nan 0.000 0.198 46 K C 0.899 177.533 176.600 0.057 0.000 1.044 46 K CA 1.605 57.928 56.287 0.059 0.000 0.948 46 K CB 0.009 32.534 32.500 0.042 0.000 0.762 46 K HN 0.455 8.743 8.250 0.064 0.000 0.472 47 N N -3.452 115.292 118.700 0.073 0.000 2.280 47 N HA 0.017 nan 4.740 nan 0.000 0.192 47 N C -0.739 174.831 175.510 0.100 0.000 1.109 47 N CA 0.372 53.463 53.050 0.067 0.000 0.855 47 N CB 1.016 39.538 38.487 0.058 0.000 0.974 47 N HN -0.515 8.182 8.380 0.081 -0.268 0.482 48 H N 2.138 121.216 119.070 0.014 0.000 2.473 48 H HA 0.147 nan 4.556 nan 0.000 0.327 48 H C 0.322 175.654 175.328 0.006 0.000 1.105 48 H CA -0.181 55.874 56.048 0.012 0.000 1.280 48 H CB 2.470 32.244 29.762 0.020 0.000 1.450 48 H HN -0.413 7.807 8.280 0.188 0.172 0.492 49 N N 4.946 123.380 118.700 -0.444 0.000 2.609 49 N HA -0.269 nan 4.740 nan 0.000 0.190 49 N C -0.599 174.771 175.510 -0.233 0.000 1.157 49 N CA 1.132 54.012 53.050 -0.283 0.000 0.918 49 N CB -0.107 38.228 38.487 -0.253 0.000 0.978 49 N HN 0.467 8.449 8.380 -0.663 0.000 0.448 50 K N -3.050 117.224 120.400 -0.210 0.000 2.533 50 K HA 0.220 nan 4.320 nan 0.000 0.272 50 K C -2.140 174.543 176.600 0.138 0.000 0.985 50 K CA -1.138 55.128 56.287 -0.035 0.000 0.876 50 K CB 3.665 36.147 32.500 -0.029 0.000 1.452 50 K HN -0.780 7.186 8.250 -0.317 0.093 0.439 51 K N 1.618 122.058 120.400 0.066 0.000 2.156 51 K HA 0.450 nan 4.320 nan 0.000 0.271 51 K C -1.299 175.432 176.600 0.219 0.000 0.995 51 K CA -0.680 55.705 56.287 0.163 0.000 0.890 51 K CB 1.620 34.202 32.500 0.137 0.000 1.073 51 K HN -0.002 8.217 8.250 -0.050 0.000 0.454 52 L N 3.343 124.756 121.223 0.315 0.000 2.319 52 L HA 0.921 nan 4.340 nan 0.000 0.267 52 L C -1.933 175.139 176.870 0.336 0.000 1.011 52 L CA -1.606 53.417 54.840 0.305 0.000 0.818 52 L CB 3.310 45.459 42.059 0.148 0.000 1.316 52 L HN 0.459 8.865 8.230 0.292 0.000 0.432 53 L N 1.647 123.003 121.223 0.222 0.000 2.409 53 L HA 0.647 nan 4.340 nan 0.000 0.272 53 L C -2.482 174.336 176.870 -0.085 0.000 0.980 53 L CA -0.901 53.845 54.840 -0.157 0.000 0.826 53 L CB 3.409 45.177 42.059 -0.485 0.000 1.268 53 L HN 0.470 8.865 8.230 0.275 0.000 0.407 54 V N 8.283 128.126 119.914 -0.119 0.000 2.357 54 V HA 0.593 nan 4.120 nan 0.000 0.284 54 V C -1.212 174.848 176.094 -0.056 0.000 1.018 54 V CA -1.213 61.070 62.300 -0.029 0.000 0.841 54 V CB 1.069 32.900 31.823 0.013 0.000 0.991 54 V HN 0.437 8.518 8.190 -0.182 0.000 0.437 55 I N 8.033 128.605 120.570 0.002 0.000 2.354 55 I HA 0.448 nan 4.170 nan 0.000 0.292 55 I C -1.455 174.717 176.117 0.092 0.000 0.989 55 I CA -0.885 60.418 61.300 0.006 0.000 1.188 55 I CB 1.942 39.941 38.000 -0.002 0.000 1.342 55 I HN 0.957 9.197 8.210 0.049 0.000 0.457 56 R N 7.334 127.901 120.500 0.112 0.000 2.246 56 R HA 0.575 nan 4.340 nan 0.000 0.332 56 R C -0.880 175.478 176.300 0.097 0.000 0.974 56 R CA -1.383 54.797 56.100 0.134 0.000 0.837 56 R CB 1.577 32.001 30.300 0.207 0.000 1.145 56 R HN 0.810 9.027 8.270 0.090 0.108 0.467 57 T N 4.998 119.596 114.554 0.074 0.000 2.727 57 T HA 0.577 nan 4.350 nan 0.000 0.298 57 T C -0.550 174.128 174.700 -0.037 0.000 0.942 57 T CA -1.220 60.938 62.100 0.097 0.000 0.997 57 T CB -0.436 68.550 68.868 0.196 0.000 0.917 57 T HN 0.383 8.669 8.240 0.076 0.000 0.487 58 K N 5.313 125.711 120.400 -0.004 0.000 2.082 58 K HA 0.814 nan 4.320 nan 0.000 0.246 58 K C -0.358 176.224 176.600 -0.030 0.000 1.061 58 K CA -1.616 54.603 56.287 -0.114 0.000 0.952 58 K CB 3.276 35.703 32.500 -0.123 0.000 1.513 58 K HN 0.698 8.983 8.250 0.059 0.000 0.631 59 G N -2.149 106.607 108.800 -0.074 0.000 2.428 59 G HA2 -0.314 nan 3.960 nan 0.000 0.202 59 G HA3 -0.314 nan 3.960 nan 0.000 0.202 59 G C -1.721 173.186 174.900 0.011 0.000 1.247 59 G CA -0.475 44.632 45.100 0.011 0.000 1.020 59 G HN -0.129 8.093 8.290 -0.113 0.000 0.529 60 T N 2.336 116.963 114.554 0.121 0.000 3.105 60 T HA 0.289 nan 4.350 nan 0.000 0.321 60 T C -1.516 173.276 174.700 0.154 0.000 1.135 60 T CA 0.226 62.345 62.100 0.031 0.000 1.053 60 T CB 2.658 71.541 68.868 0.025 0.000 1.133 60 T HN 0.080 8.452 8.240 0.220 0.000 0.463 61 I N 4.908 125.553 120.570 0.126 0.000 2.297 61 I HA 0.460 nan 4.170 nan 0.000 0.291 61 I C -1.223 175.053 176.117 0.265 0.000 1.033 61 I CA -1.304 60.164 61.300 0.281 0.000 1.253 61 I CB 0.747 39.010 38.000 0.437 0.000 1.396 61 I HN 0.759 8.957 8.210 -0.021 0.000 0.476 62 A N 8.525 131.496 122.820 0.252 0.000 2.561 62 A HA -0.111 nan 4.320 nan 0.000 0.234 62 A C 0.508 178.281 177.584 0.315 0.000 1.055 62 A CA 1.009 53.179 52.037 0.222 0.000 0.756 62 A CB 0.271 19.383 19.000 0.185 0.000 0.986 62 A HN 0.277 8.576 8.150 0.248 0.000 0.505 63 G N -0.576 108.399 108.800 0.291 0.000 2.404 63 G HA2 -0.227 nan 3.960 nan 0.000 0.214 63 G HA3 -0.227 nan 3.960 nan 0.000 0.214 63 G C -0.205 174.843 174.900 0.246 0.000 1.189 63 G CA 0.694 46.019 45.100 0.376 0.000 0.789 63 G HN 0.021 8.375 8.290 0.210 0.061 0.533 64 Q N -3.683 116.228 119.800 0.186 0.000 2.470 64 Q HA -0.551 nan 4.340 nan 0.000 0.290 64 Q C -1.022 175.054 176.000 0.127 0.000 1.353 64 Q CA 0.172 56.049 55.803 0.124 0.000 0.787 64 Q CB -2.330 26.447 28.738 0.064 0.000 1.158 64 Q HN -0.407 7.970 8.270 0.178 0.000 0.426 65 Y N 0.364 120.679 120.300 0.026 0.000 2.680 65 Y HA -0.238 nan 4.550 nan 0.000 0.356 65 Y C -1.579 174.295 175.900 -0.043 0.000 1.122 65 Y CA 0.890 58.977 58.100 -0.022 0.000 1.509 65 Y CB -0.259 38.167 38.460 -0.056 0.000 1.245 65 Y HN -0.591 7.865 8.280 0.293 0.000 0.513 66 R N 7.515 127.943 120.500 -0.121 0.000 2.561 66 R HA 0.353 nan 4.340 nan 0.000 0.297 66 R C -1.732 174.492 176.300 -0.126 0.000 0.969 66 R CA -1.662 54.385 56.100 -0.088 0.000 0.879 66 R CB 3.699 33.977 30.300 -0.035 0.000 1.178 66 R HN -0.218 7.962 8.270 -0.151 0.000 0.445 67 V N 3.400 123.247 119.914 -0.112 0.000 2.370 67 V HA 0.282 nan 4.120 nan 0.000 0.257 67 V C -0.440 175.638 176.094 -0.026 0.000 1.064 67 V CA -0.207 62.029 62.300 -0.107 0.000 0.975 67 V CB -1.143 30.654 31.823 -0.043 0.000 1.067 67 V HN 0.492 8.641 8.190 -0.069 0.000 0.485 68 Y N 5.360 125.603 120.300 -0.095 0.000 2.365 68 Y HA 0.146 nan 4.550 nan 0.000 0.293 68 Y C -0.594 175.302 175.900 -0.007 0.000 1.119 68 Y CA -0.412 57.640 58.100 -0.079 0.000 1.203 68 Y CB 0.297 38.659 38.460 -0.163 0.000 1.026 68 Y HN -0.134 8.366 8.280 0.366 0.000 0.549 69 S N 0.400 115.456 115.700 -1.073 0.000 2.607 69 S HA 0.155 nan 4.470 nan 0.000 0.303 69 S C -1.481 172.953 174.600 -0.277 0.000 1.086 69 S CA -1.282 56.518 58.200 -0.667 0.000 0.995 69 S CB 1.406 64.084 63.200 -0.870 0.000 1.084 69 S HN -0.780 6.696 8.310 -1.390 0.000 0.507 70 E N 3.709 123.832 120.200 -0.128 0.000 2.466 70 E HA 0.051 nan 4.350 nan 0.000 0.308 70 E C -2.028 174.572 176.600 0.001 0.000 0.933 70 E CA 0.319 56.702 56.400 -0.030 0.000 0.800 70 E CB 2.286 31.982 29.700 -0.007 0.000 1.434 70 E HN 0.427 8.715 8.360 -0.119 0.000 0.389 71 E N 8.390 128.606 120.200 0.027 0.000 2.127 71 E HA 0.127 nan 4.350 nan 0.000 0.262 71 E C -0.570 176.064 176.600 0.057 0.000 1.144 71 E CA -1.859 54.566 56.400 0.041 0.000 1.144 71 E CB -0.387 29.343 29.700 0.051 0.000 1.297 71 E HN -0.127 8.256 8.360 0.038 0.000 0.469 72 G N 2.527 111.354 108.800 0.046 0.000 2.693 72 G HA2 -0.337 nan 3.960 nan 0.000 0.226 72 G HA3 -0.337 nan 3.960 nan 0.000 0.226 72 G C -0.121 174.816 174.900 0.062 0.000 1.354 72 G CA -0.530 44.600 45.100 0.049 0.000 0.873 72 G HN -0.702 7.573 8.290 0.034 0.035 0.562 73 A N -0.840 122.015 122.820 0.058 0.000 2.238 73 A HA 0.060 nan 4.320 nan 0.000 0.208 73 A C -0.064 177.587 177.584 0.111 0.000 1.177 73 A CA 1.528 53.600 52.037 0.058 0.000 0.804 73 A CB -0.001 19.006 19.000 0.012 0.000 0.823 73 A HN 0.308 8.487 8.150 0.047 0.000 0.482 74 N N -3.734 115.061 118.700 0.158 0.000 2.194 74 N HA 0.141 nan 4.740 nan 0.000 0.231 74 N C -2.030 173.682 175.510 0.337 0.000 1.247 74 N CA -0.133 53.073 53.050 0.260 0.000 0.884 74 N CB 2.092 40.715 38.487 0.226 0.000 1.146 74 N HN -0.098 8.288 8.380 0.132 0.074 0.516 75 K N -0.580 119.973 120.400 0.254 0.000 2.550 75 K HA 0.358 nan 4.320 nan 0.000 0.252 75 K C -2.502 174.199 176.600 0.169 0.000 0.943 75 K CA -0.210 56.217 56.287 0.233 0.000 0.806 75 K CB 2.970 35.570 32.500 0.167 0.000 1.289 75 K HN -0.943 7.425 8.250 0.196 0.000 0.435 76 S N 4.109 119.925 115.700 0.194 0.000 2.552 76 S HA 0.378 nan 4.470 nan 0.000 0.272 76 S C -2.377 172.396 174.600 0.288 0.000 1.150 76 S CA -0.281 58.031 58.200 0.187 0.000 0.849 76 S CB 3.329 66.671 63.200 0.236 0.000 1.113 76 S HN 0.048 8.501 8.310 0.238 0.000 0.458 77 G N 0.859 109.700 108.800 0.069 0.000 2.495 77 G HA2 0.840 nan 3.960 nan 0.000 0.318 77 G HA3 0.840 nan 3.960 nan 0.000 0.318 77 G C -3.034 171.863 174.900 -0.005 0.000 1.257 77 G CA -1.230 43.937 45.100 0.113 0.000 0.962 77 G HN -0.040 8.058 8.290 -0.137 0.110 0.483 78 L N 1.900 123.112 121.223 -0.018 0.000 2.356 78 L HA 0.804 nan 4.340 nan 0.000 0.277 78 L C -2.744 174.200 176.870 0.124 0.000 0.996 78 L CA -1.775 52.898 54.840 -0.278 0.000 0.822 78 L CB 3.841 45.279 42.059 -1.036 0.000 1.256 78 L HN 0.930 9.141 8.230 0.153 0.111 0.413 79 A N 6.291 129.142 122.820 0.052 0.000 2.290 79 A HA 0.784 nan 4.320 nan 0.000 0.310 79 A C -1.998 175.594 177.584 0.014 0.000 1.202 79 A CA -1.251 50.807 52.037 0.034 0.000 0.837 79 A CB 1.550 20.367 19.000 -0.305 0.000 1.139 79 A HN 0.981 9.016 8.150 -0.010 0.108 0.509 80 W N -0.361 120.878 121.300 -0.102 0.000 3.022 80 W HA 0.565 nan 4.660 nan 0.000 0.335 80 W C -3.356 173.152 176.519 -0.018 0.000 1.133 80 W CA -3.563 53.718 57.345 -0.107 0.000 1.219 80 W CB 1.559 30.881 29.460 -0.231 0.000 1.409 80 W HN 0.283 8.431 8.180 -0.054 0.000 0.507 81 P HA 0.218 nan 4.420 nan 0.000 0.281 81 P C -1.096 176.086 177.300 -0.196 0.000 1.286 81 P CA -0.241 62.714 63.100 -0.242 0.000 0.772 81 P CB 0.462 31.988 31.700 -0.289 0.000 0.862 82 S N 4.082 119.485 115.700 -0.494 0.000 2.503 82 S HA 0.053 nan 4.470 nan 0.000 0.215 82 S C -0.898 173.726 174.600 0.040 0.000 1.003 82 S CA 0.507 58.521 58.200 -0.309 0.000 0.910 82 S CB 1.506 64.349 63.200 -0.594 0.000 0.790 82 S HN 0.633 8.605 8.310 -0.562 0.000 0.514 83 A N 0.395 123.142 122.820 -0.122 0.000 2.547 83 A HA 0.653 nan 4.320 nan 0.000 0.297 83 A C -2.954 174.485 177.584 -0.243 0.000 1.056 83 A CA 0.272 52.292 52.037 -0.028 0.000 0.688 83 A CB 2.925 21.921 19.000 -0.008 0.000 1.282 83 A HN -0.689 7.274 8.150 -0.311 0.000 0.400 84 F N 0.307 120.304 119.950 0.079 0.000 2.529 84 F HA 0.648 nan 4.527 nan 0.000 0.320 84 F C -1.656 174.193 175.800 0.081 0.000 1.118 84 F CA -1.050 56.990 58.000 0.066 0.000 0.915 84 F CB 4.221 43.214 39.000 -0.013 0.000 1.161 84 F HN 0.497 8.945 8.300 0.246 0.000 0.445 85 K N 1.603 122.167 120.400 0.274 0.000 2.426 85 K HA 0.851 nan 4.320 nan 0.000 0.251 85 K C -2.002 174.698 176.600 0.167 0.000 0.941 85 K CA -1.016 55.394 56.287 0.205 0.000 0.808 85 K CB 4.428 37.004 32.500 0.128 0.000 1.265 85 K HN 0.664 8.984 8.250 0.279 0.098 0.432 86 V N 1.670 121.705 119.914 0.200 0.000 2.623 86 V HA 0.611 nan 4.120 nan 0.000 0.304 86 V C -1.879 174.360 176.094 0.242 0.000 1.054 86 V CA -0.663 61.730 62.300 0.155 0.000 0.882 86 V CB 3.070 35.044 31.823 0.251 0.000 1.002 86 V HN 0.174 8.511 8.190 0.246 0.000 0.424 87 Q N 4.427 124.353 119.800 0.209 0.000 2.389 87 Q HA 0.935 nan 4.340 nan 0.000 0.277 87 Q C -1.847 174.270 176.000 0.196 0.000 1.082 87 Q CA -1.345 54.559 55.803 0.168 0.000 0.810 87 Q CB 4.776 33.572 28.738 0.096 0.000 1.374 87 Q HN 0.353 8.751 8.270 0.214 0.000 0.422 88 L N 1.006 122.323 121.223 0.156 0.000 2.386 88 L HA 0.703 nan 4.340 nan 0.000 0.271 88 L C -2.197 174.736 176.870 0.104 0.000 0.993 88 L CA -0.160 54.776 54.840 0.161 0.000 0.819 88 L CB 2.930 45.104 42.059 0.192 0.000 1.294 88 L HN 0.864 9.155 8.230 0.101 0.000 0.414 89 Q N 2.004 121.869 119.800 0.107 0.000 2.271 89 Q HA 0.663 nan 4.340 nan 0.000 0.268 89 Q C -2.025 174.026 176.000 0.085 0.000 1.021 89 Q CA -0.762 55.088 55.803 0.079 0.000 0.802 89 Q CB 4.192 32.968 28.738 0.065 0.000 1.282 89 Q HN 0.630 8.978 8.270 0.129 0.000 0.431 90 L N 6.942 128.212 121.223 0.079 0.000 2.282 90 L HA 0.404 nan 4.340 nan 0.000 0.288 90 L C -2.105 174.805 176.870 0.066 0.000 1.033 90 L CA -2.736 52.155 54.840 0.085 0.000 0.807 90 L CB -0.461 41.656 42.059 0.096 0.000 1.209 90 L HN 0.436 8.708 8.230 0.070 0.000 0.423 91 P HA 0.028 nan 4.420 nan 0.000 0.266 91 P C -0.264 177.063 177.300 0.045 0.000 1.195 91 P CA -0.512 62.617 63.100 0.048 0.000 0.768 91 P CB 0.825 32.553 31.700 0.047 0.000 0.838 92 D N 1.551 121.971 120.400 0.034 0.000 2.309 92 D HA -0.322 nan 4.640 nan 0.000 0.212 92 D C 0.231 176.547 176.300 0.027 0.000 0.968 92 D CA 2.282 56.299 54.000 0.028 0.000 0.882 92 D CB -0.553 40.259 40.800 0.020 0.000 0.918 92 D HN 0.289 8.677 8.370 0.030 0.000 0.503 93 N N -4.220 114.497 118.700 0.029 0.000 2.461 93 N HA -0.235 nan 4.740 nan 0.000 0.188 93 N C 0.266 175.796 175.510 0.032 0.000 1.134 93 N CA 0.062 53.128 53.050 0.026 0.000 0.878 93 N CB -0.837 37.665 38.487 0.024 0.000 0.972 93 N HN -0.208 8.155 8.380 0.030 0.035 0.456 94 E N 0.763 120.989 120.200 0.043 0.000 2.366 94 E HA 0.048 nan 4.350 nan 0.000 0.266 94 E C 0.168 176.792 176.600 0.040 0.000 1.051 94 E CA 0.564 56.998 56.400 0.056 0.000 0.884 94 E CB 1.514 31.264 29.700 0.084 0.000 1.006 94 E HN -0.612 7.599 8.360 0.045 0.177 0.417 95 V N -3.105 116.827 119.914 0.029 0.000 3.650 95 V HA 0.133 nan 4.120 nan 0.000 0.271 95 V C -0.063 176.015 176.094 -0.027 0.000 1.281 95 V CA -0.346 61.950 62.300 -0.007 0.000 1.120 95 V CB -0.734 31.069 31.823 -0.033 0.000 0.856 95 V HN 0.410 8.625 8.190 0.042 0.000 0.443 96 A N -0.159 122.668 122.820 0.012 0.000 2.332 96 A HA 0.214 nan 4.320 nan 0.000 0.258 96 A C -1.485 176.131 177.584 0.053 0.000 1.087 96 A CA -0.450 51.595 52.037 0.015 0.000 0.802 96 A CB 1.201 20.314 19.000 0.188 0.000 1.042 96 A HN -0.535 7.651 8.150 0.061 0.000 0.489 97 Q N -2.028 117.804 119.800 0.053 0.000 2.421 97 Q HA 0.582 nan 4.340 nan 0.000 0.280 97 Q C -1.048 175.012 176.000 0.099 0.000 1.085 97 Q CA -2.150 53.692 55.803 0.066 0.000 0.807 97 Q CB 5.157 33.917 28.738 0.036 0.000 1.405 97 Q HN 0.151 8.441 8.270 0.033 0.000 0.419 98 I N 3.541 124.178 120.570 0.111 0.000 2.379 98 I HA -0.160 nan 4.170 nan 0.000 0.290 98 I C -0.760 175.435 176.117 0.130 0.000 1.063 98 I CA 1.193 62.582 61.300 0.148 0.000 1.351 98 I CB -0.207 37.897 38.000 0.173 0.000 1.410 98 I HN 0.471 8.614 8.210 0.097 0.125 0.505 99 S N 7.912 123.668 115.700 0.093 0.000 2.460 99 S HA 0.085 nan 4.470 nan 0.000 0.226 99 S C -0.545 173.986 174.600 -0.115 0.000 1.057 99 S CA 1.495 59.710 58.200 0.024 0.000 0.948 99 S CB 1.930 65.155 63.200 0.041 0.000 0.822 99 S HN 0.686 9.062 8.310 0.109 0.000 0.512 100 D N -1.643 118.652 120.400 -0.174 0.000 2.626 100 D HA 0.316 nan 4.640 nan 0.000 0.278 100 D C -2.181 173.886 176.300 -0.388 0.000 1.211 100 D CA -0.440 53.255 54.000 -0.508 0.000 0.903 100 D CB 3.455 44.121 40.800 -0.225 0.000 1.408 100 D HN -0.750 7.605 8.370 -0.026 0.000 0.454 101 Y N -6.086 114.345 120.300 0.218 0.000 2.662 101 Y HA 0.617 nan 4.550 nan 0.000 0.334 101 Y C -2.579 173.600 175.900 0.464 0.000 1.185 101 Y CA -1.278 57.032 58.100 0.350 0.000 1.074 101 Y CB 1.951 40.547 38.460 0.227 0.000 1.330 101 Y HN -0.008 7.901 8.280 -0.618 0.000 0.458 102 Y N -0.224 120.456 120.300 0.633 0.000 2.474 102 Y HA 0.397 nan 4.550 nan 0.000 0.326 102 Y C -3.111 173.007 175.900 0.363 0.000 1.160 102 Y CA -2.139 56.224 58.100 0.439 0.000 1.056 102 Y CB 3.823 42.419 38.460 0.227 0.000 1.330 102 Y HN 0.573 9.392 8.280 0.898 0.000 0.447 103 P HA 0.187 nan 4.420 nan 0.000 0.275 103 P C -1.592 175.710 177.300 0.003 0.000 1.266 103 P CA -0.471 62.204 63.100 -0.709 0.000 0.793 103 P CB 1.225 32.666 31.700 -0.432 0.000 1.074 104 R N -1.443 119.002 120.500 -0.092 0.000 2.922 104 R HA 0.304 nan 4.340 nan 0.000 0.256 104 R C -1.411 174.905 176.300 0.027 0.000 1.138 104 R CA -1.205 54.931 56.100 0.060 0.000 0.995 104 R CB 2.596 32.975 30.300 0.133 0.000 1.226 104 R HN 0.139 8.245 8.270 -0.274 0.000 0.481 105 N N 0.682 119.395 118.700 0.022 0.000 2.497 105 N HA 0.066 nan 4.740 nan 0.000 0.271 105 N C -0.409 175.121 175.510 0.032 0.000 1.142 105 N CA 0.400 53.461 53.050 0.017 0.000 0.965 105 N CB 0.145 38.629 38.487 -0.005 0.000 1.077 105 N HN 0.081 8.471 8.380 0.017 0.000 0.462 106 S N 1.632 117.353 115.700 0.035 0.000 2.525 106 S HA 0.135 nan 4.470 nan 0.000 0.290 106 S C -0.348 174.272 174.600 0.033 0.000 1.152 106 S CA -0.383 57.842 58.200 0.042 0.000 1.072 106 S CB 1.539 64.768 63.200 0.049 0.000 1.027 106 S HN 0.168 8.497 8.310 0.032 0.000 0.500 107 I N 2.923 123.513 120.570 0.033 0.000 2.452 107 I HA -0.059 nan 4.170 nan 0.000 0.287 107 I C -0.127 176.006 176.117 0.027 0.000 1.079 107 I CA 0.163 61.478 61.300 0.024 0.000 1.387 107 I CB 0.455 38.469 38.000 0.023 0.000 1.404 107 I HN 0.247 8.480 8.210 0.039 0.000 0.522 108 D N 5.876 126.288 120.400 0.021 0.000 2.363 108 D HA -0.004 nan 4.640 nan 0.000 0.240 108 D C -0.987 175.329 176.300 0.026 0.000 1.236 108 D CA 0.761 54.777 54.000 0.027 0.000 0.927 108 D CB 1.222 42.032 40.800 0.017 0.000 1.150 108 D HN 0.467 8.846 8.370 0.015 0.000 0.458 109 T N -4.639 109.939 114.554 0.041 0.000 2.864 109 T HA 0.291 nan 4.350 nan 0.000 0.299 109 T C -2.175 172.567 174.700 0.070 0.000 1.166 109 T CA -1.023 61.104 62.100 0.045 0.000 1.007 109 T CB 2.714 71.613 68.868 0.051 0.000 1.219 109 T HN 0.020 8.292 8.240 0.054 0.000 0.506 110 K N -1.659 118.787 120.400 0.077 0.000 2.527 110 K HA 0.470 nan 4.320 nan 0.000 0.260 110 K C -1.755 174.927 176.600 0.136 0.000 0.937 110 K CA -0.880 55.484 56.287 0.127 0.000 0.826 110 K CB 2.714 35.255 32.500 0.068 0.000 1.359 110 K HN -0.087 8.200 8.250 0.061 0.000 0.434 111 E N 3.196 123.495 120.200 0.165 0.000 2.156 111 E HA 0.257 nan 4.350 nan 0.000 0.279 111 E C -2.006 174.710 176.600 0.193 0.000 0.965 111 E CA -0.998 55.490 56.400 0.146 0.000 0.789 111 E CB 2.692 32.450 29.700 0.096 0.000 1.098 111 E HN 0.470 8.841 8.360 0.196 0.106 0.397 112 Y N 6.589 126.924 120.300 0.058 0.000 2.446 112 Y HA 0.599 nan 4.550 nan 0.000 0.345 112 Y C -1.596 174.339 175.900 0.058 0.000 0.984 112 Y CA -1.247 56.890 58.100 0.062 0.000 1.058 112 Y CB 2.962 41.451 38.460 0.049 0.000 1.220 112 Y HN 0.134 8.566 8.280 0.253 0.000 0.455 113 M N 5.653 124.967 119.600 -0.477 0.000 2.371 113 M HA 0.463 nan 4.480 nan 0.000 0.287 113 M C -1.986 174.097 176.300 -0.362 0.000 1.149 113 M CA -0.212 54.936 55.300 -0.253 0.000 0.929 113 M CB 3.969 36.498 32.600 -0.117 0.000 1.683 113 M HN 0.844 8.608 8.290 -0.876 0.000 0.470 114 S N 2.285 117.926 115.700 -0.098 0.000 2.638 114 S HA 0.653 nan 4.470 nan 0.000 0.298 114 S C -0.447 174.110 174.600 -0.072 0.000 1.111 114 S CA -1.046 57.134 58.200 -0.034 0.000 1.027 114 S CB 2.095 65.401 63.200 0.177 0.000 1.064 114 S HN 0.239 8.555 8.310 0.010 0.000 0.525 115 T N 4.607 119.083 114.554 -0.130 0.000 3.071 115 T HA 0.312 nan 4.350 nan 0.000 0.311 115 T C -2.147 172.498 174.700 -0.091 0.000 1.042 115 T CA 0.137 62.177 62.100 -0.099 0.000 1.028 115 T CB 2.169 70.968 68.868 -0.115 0.000 1.068 115 T HN 0.212 8.320 8.240 -0.220 0.000 0.451 116 L N 6.450 127.651 121.223 -0.038 0.000 2.343 116 L HA 0.807 nan 4.340 nan 0.000 0.278 116 L C -1.513 175.354 176.870 -0.006 0.000 0.996 116 L CA -0.406 54.438 54.840 0.005 0.000 0.831 116 L CB 1.536 43.634 42.059 0.065 0.000 1.232 116 L HN 0.251 8.465 8.230 -0.027 0.000 0.413 117 T N 7.290 121.830 114.554 -0.023 0.000 2.909 117 T HA 0.504 nan 4.350 nan 0.000 0.299 117 T C -2.533 172.128 174.700 -0.065 0.000 1.073 117 T CA -0.842 61.172 62.100 -0.143 0.000 0.999 117 T CB 2.481 71.255 68.868 -0.157 0.000 1.098 117 T HN 0.386 8.621 8.240 -0.008 0.000 0.477 118 Y N -0.802 119.416 120.300 -0.138 0.000 2.552 118 Y HA 0.754 nan 4.550 nan 0.000 0.337 118 Y C -1.965 173.726 175.900 -0.348 0.000 1.094 118 Y CA -2.682 55.276 58.100 -0.236 0.000 1.028 118 Y CB 1.775 40.094 38.460 -0.234 0.000 1.321 118 Y HN -0.023 7.761 8.280 -0.826 0.000 0.456 119 G N -1.364 107.220 108.800 -0.360 0.000 2.727 119 G HA2 0.395 nan 3.960 nan 0.000 0.289 119 G HA3 0.395 nan 3.960 nan 0.000 0.289 119 G C -3.688 170.750 174.900 -0.769 0.000 1.418 119 G CA -1.038 43.776 45.100 -0.476 0.000 0.818 119 G HN -0.014 8.225 8.290 -0.312 -0.136 0.486 120 F N -3.442 116.545 119.950 0.062 0.000 2.629 120 F HA 0.683 nan 4.527 nan 0.000 0.316 120 F C -1.039 174.778 175.800 0.028 0.000 1.081 120 F CA -1.646 56.383 58.000 0.048 0.000 0.954 120 F CB 4.032 43.063 39.000 0.051 0.000 1.337 120 F HN -0.018 8.290 8.300 0.013 0.000 0.474 121 N N -1.223 117.609 118.700 0.219 0.000 2.516 121 N HA 0.094 nan 4.740 nan 0.000 0.268 121 N C -2.447 173.119 175.510 0.093 0.000 1.096 121 N CA -0.136 52.986 53.050 0.120 0.000 0.954 121 N CB 3.120 41.649 38.487 0.070 0.000 1.676 121 N HN 0.267 8.802 8.380 0.258 0.000 0.490 122 G N -0.823 108.017 108.800 0.067 0.000 2.609 122 G HA2 0.364 nan 3.960 nan 0.000 0.308 122 G HA3 0.364 nan 3.960 nan 0.000 0.308 122 G C -1.718 173.202 174.900 0.033 0.000 1.369 122 G CA -0.265 44.862 45.100 0.046 0.000 0.958 122 G HN 0.219 8.547 8.290 0.064 0.000 0.499 123 N N 5.259 123.976 118.700 0.027 0.000 2.399 123 N HA 0.209 nan 4.740 nan 0.000 0.284 123 N C -1.342 174.178 175.510 0.016 0.000 1.025 123 N CA -0.536 52.526 53.050 0.020 0.000 0.885 123 N CB 2.958 41.457 38.487 0.020 0.000 1.339 123 N HN 0.240 8.527 8.380 0.028 0.109 0.487 124 V N 2.447 122.369 119.914 0.013 0.000 2.439 124 V HA 0.163 nan 4.120 nan 0.000 0.282 124 V C 0.134 176.233 176.094 0.009 0.000 1.039 124 V CA 0.111 62.417 62.300 0.010 0.000 0.913 124 V CB 0.429 32.257 31.823 0.009 0.000 0.983 124 V HN 0.351 8.549 8.190 0.013 0.000 0.460 125 T N 5.286 119.845 114.554 0.008 0.000 2.907 125 T HA 0.489 nan 4.350 nan 0.000 0.290 125 T C -0.821 173.882 174.700 0.006 0.000 1.066 125 T CA -1.837 60.268 62.100 0.007 0.000 1.012 125 T CB 2.761 71.634 68.868 0.008 0.000 1.184 125 T HN 0.100 8.345 8.240 0.008 0.000 0.522 126 G N -0.483 108.321 108.800 0.005 0.000 2.338 126 G HA2 0.211 nan 3.960 nan 0.000 0.295 126 G HA3 0.211 nan 3.960 nan 0.000 0.295 126 G C -2.657 172.245 174.900 0.004 0.000 1.461 126 G CA 0.471 45.574 45.100 0.005 0.000 0.817 126 G HN 0.020 8.313 8.290 0.006 0.000 0.556 127 D N -2.221 118.181 120.400 0.004 0.000 2.895 127 D HA 0.244 nan 4.640 nan 0.000 0.320 127 D C -0.163 176.139 176.300 0.003 0.000 1.249 127 D CA -0.895 53.108 54.000 0.003 0.000 0.997 127 D CB 1.337 42.139 40.800 0.003 0.000 1.430 127 D HN -0.348 8.024 8.370 0.004 0.000 0.558 128 D N -3.540 116.861 120.400 0.003 0.000 2.224 128 D HA -0.143 nan 4.640 nan 0.000 0.205 128 D C 0.807 177.109 176.300 0.002 0.000 0.965 128 D CA 1.638 55.639 54.000 0.002 0.000 0.852 128 D CB -0.584 40.217 40.800 0.002 0.000 0.947 128 D HN 0.083 8.455 8.370 0.003 0.000 0.494 129 T N -5.171 109.384 114.554 0.002 0.000 3.500 129 T HA 0.062 nan 4.350 nan 0.000 0.244 129 T C 0.543 175.245 174.700 0.002 0.000 0.962 129 T CA -1.199 60.902 62.100 0.002 0.000 0.932 129 T CB -1.296 67.574 68.868 0.002 0.000 1.096 129 T HN -0.500 7.818 8.240 0.003 -0.077 0.617 130 G N 0.736 109.538 108.800 0.002 0.000 2.225 130 G HA2 -0.321 nan 3.960 nan 0.000 0.272 130 G HA3 -0.321 nan 3.960 nan 0.000 0.272 130 G C -0.017 174.884 174.900 0.003 0.000 0.996 130 G CA 0.727 45.828 45.100 0.002 0.000 0.710 130 G HN -0.538 7.627 8.290 0.002 0.126 0.522 131 K N 0.350 120.752 120.400 0.003 0.000 2.319 131 K HA 0.005 nan 4.320 nan 0.000 0.265 131 K C -1.581 175.021 176.600 0.004 0.000 1.000 131 K CA 0.226 56.515 56.287 0.003 0.000 0.943 131 K CB 1.009 33.511 32.500 0.003 0.000 0.950 131 K HN -0.301 8.166 8.250 0.003 -0.215 0.485 132 I N 2.559 123.132 120.570 0.004 0.000 2.512 132 I HA 0.271 nan 4.170 nan 0.000 0.287 132 I C -0.372 175.748 176.117 0.005 0.000 1.069 132 I CA -1.185 60.117 61.300 0.004 0.000 1.056 132 I CB 1.460 39.462 38.000 0.004 0.000 1.229 132 I HN -0.108 8.104 8.210 0.004 0.000 0.429 133 G N 6.189 114.993 108.800 0.006 0.000 2.795 133 G HA2 0.647 nan 3.960 nan 0.000 0.267 133 G HA3 0.647 nan 3.960 nan 0.000 0.267 133 G C -1.666 173.239 174.900 0.008 0.000 1.362 133 G CA -1.265 43.839 45.100 0.007 0.000 1.048 133 G HN 0.605 8.755 8.290 0.006 0.144 0.547 134 G N -3.666 105.140 108.800 0.010 0.000 2.489 134 G HA2 0.049 nan 3.960 nan 0.000 0.291 134 G HA3 0.049 nan 3.960 nan 0.000 0.291 134 G C -2.165 172.744 174.900 0.014 0.000 1.487 134 G CA 0.781 45.888 45.100 0.011 0.000 0.795 134 G HN -0.311 7.985 8.290 0.010 0.000 0.513 135 L N -0.232 121.002 121.223 0.018 0.000 2.847 135 L HA 0.272 nan 4.340 nan 0.000 0.261 135 L C -2.140 174.749 176.870 0.032 0.000 0.926 135 L CA -0.017 54.837 54.840 0.023 0.000 1.010 135 L CB 2.463 44.536 42.059 0.023 0.000 1.538 135 L HN -0.035 8.205 8.230 0.018 0.000 0.465 136 I N 6.305 126.897 120.570 0.037 0.000 2.521 136 I HA 0.505 nan 4.170 nan 0.000 0.277 136 I C -1.033 175.128 176.117 0.073 0.000 1.054 136 I CA -0.529 60.803 61.300 0.053 0.000 1.117 136 I CB 1.207 39.229 38.000 0.038 0.000 1.217 136 I HN 0.236 8.466 8.210 0.034 0.000 0.469 137 G N 5.498 114.352 108.800 0.090 0.000 2.511 137 G HA2 0.377 nan 3.960 nan 0.000 0.316 137 G HA3 0.377 nan 3.960 nan 0.000 0.316 137 G C -2.416 172.583 174.900 0.164 0.000 1.210 137 G CA -1.147 44.011 45.100 0.097 0.000 0.969 137 G HN 0.346 8.688 8.290 0.086 0.000 0.492 138 A N -1.156 121.737 122.820 0.122 0.000 2.583 138 A HA 0.827 nan 4.320 nan 0.000 0.289 138 A C -2.035 175.536 177.584 -0.022 0.000 1.151 138 A CA -0.523 51.574 52.037 0.100 0.000 0.695 138 A CB 3.050 22.188 19.000 0.229 0.000 1.290 138 A HN 0.027 8.225 8.150 0.081 0.000 0.419 139 N N -3.447 115.181 118.700 -0.120 0.000 3.452 139 N HA 0.020 nan 4.740 nan 0.000 0.231 139 N C -2.759 172.704 175.510 -0.078 0.000 1.264 139 N CA 0.213 53.216 53.050 -0.078 0.000 0.928 139 N CB 1.870 40.316 38.487 -0.068 0.000 1.547 139 N HN -0.008 8.218 8.380 -0.256 0.000 0.509 140 V N -0.950 118.946 119.914 -0.030 0.000 2.962 140 V HA 0.634 nan 4.120 nan 0.000 0.313 140 V C -1.360 174.732 176.094 -0.003 0.000 1.099 140 V CA -1.023 61.282 62.300 0.008 0.000 0.971 140 V CB 3.124 34.950 31.823 0.006 0.000 1.028 140 V HN 0.041 8.216 8.190 -0.025 0.000 0.430 141 S N 3.025 118.727 115.700 0.002 0.000 2.572 141 S HA 0.311 nan 4.470 nan 0.000 0.274 141 S C -2.065 172.512 174.600 -0.039 0.000 1.150 141 S CA -0.653 57.532 58.200 -0.025 0.000 0.944 141 S CB 2.340 65.513 63.200 -0.045 0.000 1.071 141 S HN 0.509 8.839 8.310 0.033 0.000 0.479 142 I N 5.098 125.631 120.570 -0.061 0.000 2.436 142 I HA 0.556 nan 4.170 nan 0.000 0.289 142 I C -0.588 175.388 176.117 -0.235 0.000 1.010 142 I CA -1.703 59.520 61.300 -0.127 0.000 1.098 142 I CB 1.888 39.849 38.000 -0.063 0.000 1.266 142 I HN 0.333 8.515 8.210 -0.046 0.000 0.434 143 G N 5.540 114.108 108.800 -0.387 0.000 2.612 143 G HA2 0.424 nan 3.960 nan 0.000 0.298 143 G HA3 0.424 nan 3.960 nan 0.000 0.298 143 G C -2.309 172.198 174.900 -0.656 0.000 1.336 143 G CA -0.616 44.246 45.100 -0.396 0.000 0.953 143 G HN 0.373 8.441 8.290 -0.369 0.000 0.482 144 H N -0.516 118.506 119.070 -0.079 0.000 2.771 144 H HA 0.618 nan 4.556 nan 0.000 0.361 144 H C -1.010 174.196 175.328 -0.205 0.000 1.108 144 H CA -0.938 55.002 56.048 -0.181 0.000 1.201 144 H CB 2.892 32.606 29.762 -0.080 0.000 1.681 144 H HN 0.137 8.350 8.280 -0.111 0.000 0.534 145 T N 4.972 119.383 114.554 -0.237 0.000 2.886 145 T HA 0.348 nan 4.350 nan 0.000 0.292 145 T C -2.018 172.577 174.700 -0.174 0.000 1.012 145 T CA -0.345 61.663 62.100 -0.153 0.000 0.982 145 T CB 2.487 71.284 68.868 -0.118 0.000 1.018 145 T HN 0.817 8.781 8.240 -0.459 0.000 0.451 146 L N 3.652 124.880 121.223 0.008 0.000 2.349 146 L HA 0.681 nan 4.340 nan 0.000 0.278 146 L C -1.621 175.365 176.870 0.194 0.000 0.996 146 L CA -0.724 54.209 54.840 0.156 0.000 0.825 146 L CB 2.277 44.483 42.059 0.245 0.000 1.243 146 L HN 0.290 8.537 8.230 0.028 0.000 0.412 147 K N 7.394 127.918 120.400 0.207 0.000 2.324 147 K HA 0.524 nan 4.320 nan 0.000 0.253 147 K C -2.199 174.541 176.600 0.233 0.000 0.932 147 K CA -1.403 54.939 56.287 0.091 0.000 0.799 147 K CB 3.416 35.930 32.500 0.025 0.000 1.154 147 K HN 0.983 9.259 8.250 0.219 0.105 0.425 148 Y N -3.498 116.808 120.300 0.009 0.000 2.662 148 Y HA 0.329 nan 4.550 nan 0.000 0.334 148 Y C -1.656 174.244 175.900 -0.000 0.000 1.185 148 Y CA -1.820 56.286 58.100 0.010 0.000 1.074 148 Y CB 0.874 39.343 38.460 0.015 0.000 1.330 148 Y HN -0.086 7.906 8.280 -0.480 0.000 0.458 149 V N 2.068 122.032 119.914 0.084 0.000 2.539 149 V HA 0.137 nan 4.120 nan 0.000 0.292 149 V C -0.175 175.958 176.094 0.064 0.000 1.045 149 V CA -0.516 61.792 62.300 0.013 0.000 0.945 149 V CB 0.187 32.026 31.823 0.027 0.000 0.993 149 V HN 0.380 8.670 8.190 0.167 0.000 0.464 150 Q N 3.789 123.591 119.800 0.004 0.000 2.401 150 Q HA 0.461 nan 4.340 nan 0.000 0.260 150 Q C -2.513 173.479 176.000 -0.013 0.000 1.034 150 Q CA -2.541 53.271 55.803 0.015 0.000 0.737 150 Q CB 1.215 29.943 28.738 -0.017 0.000 1.227 150 Q HN 0.137 8.383 8.270 -0.040 0.000 0.488 151 P HA 0.148 nan 4.420 nan 0.000 0.278 151 P C -0.530 176.751 177.300 -0.031 0.000 1.238 151 P CA -0.423 62.687 63.100 0.017 0.000 0.794 151 P CB 1.010 32.743 31.700 0.056 0.000 0.955 152 D N 0.547 120.949 120.400 0.003 0.000 2.149 152 D HA -0.244 nan 4.640 nan 0.000 0.198 152 D C 0.148 176.303 176.300 -0.241 0.000 0.990 152 D CA 2.774 56.717 54.000 -0.095 0.000 0.839 152 D CB 0.355 41.237 40.800 0.138 0.000 0.948 152 D HN 0.435 8.841 8.370 0.060 0.000 0.460 153 F N -5.085 114.856 119.950 -0.014 0.000 2.593 153 F HA 0.361 nan 4.527 nan 0.000 0.320 153 F C -1.071 174.739 175.800 0.016 0.000 1.060 153 F CA -1.245 56.773 58.000 0.030 0.000 0.940 153 F CB 4.120 43.172 39.000 0.087 0.000 1.268 153 F HN -0.720 7.737 8.300 0.281 0.011 0.475 154 K N 1.278 121.806 120.400 0.212 0.000 2.316 154 K HA 0.393 nan 4.320 nan 0.000 0.251 154 K C -1.440 175.240 176.600 0.133 0.000 0.934 154 K CA -1.383 54.982 56.287 0.130 0.000 0.802 154 K CB 3.778 36.324 32.500 0.076 0.000 1.171 154 K HN 0.680 8.979 8.250 0.258 0.106 0.426 155 T N 4.392 119.012 114.554 0.110 0.000 2.756 155 T HA 0.427 nan 4.350 nan 0.000 0.290 155 T C -0.839 173.917 174.700 0.093 0.000 0.985 155 T CA -0.102 62.065 62.100 0.112 0.000 0.955 155 T CB 0.009 68.967 68.868 0.150 0.000 0.930 155 T HN 0.308 8.611 8.240 0.104 0.000 0.451 156 I N 7.813 128.429 120.570 0.076 0.000 2.465 156 I HA 0.299 nan 4.170 nan 0.000 0.291 156 I C -1.947 174.142 176.117 -0.046 0.000 1.014 156 I CA -1.304 60.008 61.300 0.021 0.000 1.093 156 I CB 3.909 41.906 38.000 -0.005 0.000 1.267 156 I HN 0.630 8.889 8.210 0.082 0.000 0.431 157 L N 7.410 128.548 121.223 -0.141 0.000 2.278 157 L HA 0.157 nan 4.340 nan 0.000 0.287 157 L C -1.198 175.430 176.870 -0.403 0.000 1.072 157 L CA -0.648 53.903 54.840 -0.482 0.000 0.819 157 L CB 0.655 42.457 42.059 -0.429 0.000 1.176 157 L HN -0.034 8.456 8.230 -0.077 -0.306 0.435 158 E N 7.652 127.573 120.200 -0.465 0.000 2.354 158 E HA 0.025 nan 4.350 nan 0.000 0.269 158 E C -0.427 175.960 176.600 -0.353 0.000 1.036 158 E CA -0.398 55.810 56.400 -0.319 0.000 0.876 158 E CB 1.077 30.621 29.700 -0.260 0.000 1.009 158 E HN 0.277 8.273 8.360 -0.608 0.000 0.416 159 S N 4.146 119.701 115.700 -0.243 0.000 2.885 159 S HA -0.194 nan 4.470 nan 0.000 0.334 159 S C -1.588 172.856 174.600 -0.260 0.000 1.224 159 S CA 0.136 58.204 58.200 -0.221 0.000 1.080 159 S CB -0.212 62.905 63.200 -0.138 0.000 0.801 159 S HN 0.170 8.368 8.310 -0.187 0.000 0.510 160 P HA 0.349 nan 4.420 nan 0.000 0.283 160 P C -1.711 175.501 177.300 -0.147 0.000 1.271 160 P CA -0.733 62.175 63.100 -0.320 0.000 0.841 160 P CB 1.965 33.300 31.700 -0.607 0.000 1.122 161 T N -2.683 111.819 114.554 -0.088 0.000 2.676 161 T HA 0.305 nan 4.350 nan 0.000 0.269 161 T C 0.187 174.901 174.700 0.022 0.000 0.952 161 T CA -1.111 60.975 62.100 -0.024 0.000 1.040 161 T CB 1.624 70.478 68.868 -0.024 0.000 1.352 161 T HN 0.029 8.207 8.240 -0.104 0.000 0.554 162 D N -4.273 116.147 120.400 0.034 0.000 2.340 162 D HA 0.008 nan 4.640 nan 0.000 0.220 162 D C 0.442 176.775 176.300 0.056 0.000 1.039 162 D CA 1.608 55.641 54.000 0.056 0.000 0.866 162 D CB -0.288 40.539 40.800 0.045 0.000 0.913 162 D HN 0.240 8.623 8.370 0.022 0.000 0.523 163 K N -1.598 118.826 120.400 0.040 0.000 2.477 163 K HA 0.260 nan 4.320 nan 0.000 0.208 163 K C -1.549 175.073 176.600 0.036 0.000 1.117 163 K CA -0.734 55.580 56.287 0.045 0.000 1.039 163 K CB 1.744 34.266 32.500 0.036 0.000 0.937 163 K HN 0.127 8.326 8.250 0.024 0.065 0.570 164 K N -1.541 118.865 120.400 0.010 0.000 2.542 164 K HA 0.600 nan 4.320 nan 0.000 0.259 164 K C -3.144 173.401 176.600 -0.092 0.000 0.932 164 K CA -0.635 55.640 56.287 -0.020 0.000 0.820 164 K CB 3.858 36.340 32.500 -0.030 0.000 1.345 164 K HN -0.630 7.624 8.250 0.007 0.000 0.432 165 V N 3.315 123.156 119.914 -0.122 0.000 3.048 165 V HA 0.710 nan 4.120 nan 0.000 0.303 165 V C -2.802 173.099 176.094 -0.322 0.000 1.214 165 V CA -1.714 60.397 62.300 -0.316 0.000 0.984 165 V CB 4.264 35.907 31.823 -0.301 0.000 1.054 165 V HN 0.431 8.588 8.190 -0.055 0.000 0.430 166 G N 3.100 111.548 108.800 -0.587 0.000 2.667 166 G HA2 0.685 nan 3.960 nan 0.000 0.294 166 G HA3 0.685 nan 3.960 nan 0.000 0.294 166 G C -2.839 171.712 174.900 -0.581 0.000 1.467 166 G CA 0.727 45.608 45.100 -0.365 0.000 0.852 166 G HN -0.115 7.680 8.290 -0.825 0.000 0.521 167 W N -1.060 120.083 121.300 -0.261 0.000 2.882 167 W HA 0.776 nan 4.660 nan 0.000 0.345 167 W C -1.725 174.684 176.519 -0.183 0.000 1.125 167 W CA -1.669 55.449 57.345 -0.378 0.000 1.167 167 W CB 4.876 33.752 29.460 -0.974 0.000 1.431 167 W HN 0.739 9.066 8.180 0.244 0.000 0.543 168 K N -2.802 117.649 120.400 0.086 0.000 2.578 168 K HA 0.583 nan 4.320 nan 0.000 0.250 168 K C -1.700 174.962 176.600 0.104 0.000 0.955 168 K CA -1.045 55.301 56.287 0.099 0.000 0.825 168 K CB 2.423 34.956 32.500 0.055 0.000 1.151 168 K HN 0.721 9.006 8.250 0.057 0.000 0.432 169 V N 5.986 125.961 119.914 0.102 0.000 2.334 169 V HA 0.584 nan 4.120 nan 0.000 0.267 169 V C -1.028 175.246 176.094 0.300 0.000 1.040 169 V CA -0.376 61.959 62.300 0.058 0.000 0.866 169 V CB -0.499 31.049 31.823 -0.458 0.000 1.019 169 V HN 0.706 8.972 8.190 0.127 0.000 0.468 170 I N 2.207 122.972 120.570 0.326 0.000 2.562 170 I HA 0.909 nan 4.170 nan 0.000 0.301 170 I C -1.679 174.593 176.117 0.258 0.000 1.003 170 I CA -2.821 58.678 61.300 0.332 0.000 1.127 170 I CB 3.429 41.526 38.000 0.161 0.000 1.304 170 I HN 0.527 8.879 8.210 0.237 0.000 0.446 171 F N 5.137 125.023 119.950 -0.108 0.000 2.538 171 F HA -0.274 nan 4.527 nan 0.000 0.371 171 F C -1.716 173.957 175.800 -0.212 0.000 1.087 171 F CA 1.876 59.533 58.000 -0.571 0.000 1.250 171 F CB 0.774 39.668 39.000 -0.177 0.000 1.110 171 F HN 0.426 8.819 8.300 0.325 0.101 0.570 172 N N 4.945 123.166 118.700 -0.798 0.000 2.531 172 N HA 0.148 nan 4.740 nan 0.000 0.223 172 N C -1.823 173.300 175.510 -0.647 0.000 1.023 172 N CA 0.889 53.654 53.050 -0.475 0.000 1.124 172 N CB 2.895 41.186 38.487 -0.327 0.000 1.427 172 N HN 0.699 8.329 8.380 -1.250 0.000 0.558 173 N N -4.409 113.753 118.700 -0.896 0.000 2.961 173 N HA 0.224 nan 4.740 nan 0.000 0.245 173 N C -2.069 173.135 175.510 -0.509 0.000 1.404 173 N CA -0.333 52.352 53.050 -0.608 0.000 0.880 173 N CB 2.712 41.072 38.487 -0.212 0.000 1.461 173 N HN -0.683 7.170 8.380 -0.880 0.000 0.510 174 M N 0.000 119.511 119.600 -0.148 0.000 2.484 174 M HA 0.272 nan 4.480 nan 0.000 0.289 174 M C -2.140 174.185 176.300 0.042 0.000 1.206 174 M CA -0.637 54.665 55.300 0.004 0.000 0.892 174 M CB 4.606 37.346 32.600 0.234 0.000 1.712 174 M HN 0.776 9.051 8.290 -0.024 0.000 0.462 175 V N 3.218 123.150 119.914 0.030 0.000 2.432 175 V HA 0.188 nan 4.120 nan 0.000 0.271 175 V C -0.679 175.478 176.094 0.104 0.000 1.046 175 V CA -0.292 62.025 62.300 0.028 0.000 0.945 175 V CB -0.406 31.398 31.823 -0.031 0.000 0.992 175 V HN 0.257 8.461 8.190 0.024 0.000 0.471 176 N N 7.602 126.421 118.700 0.199 0.000 2.527 176 N HA 0.150 nan 4.740 nan 0.000 0.236 176 N C -0.736 174.901 175.510 0.212 0.000 0.999 176 N CA -1.625 51.553 53.050 0.214 0.000 0.935 176 N CB 1.019 39.660 38.487 0.257 0.000 1.132 176 N HN 0.057 8.587 8.380 0.249 0.000 0.511 177 Q N 5.841 125.716 119.800 0.126 0.000 2.439 177 Q HA -0.415 nan 4.340 nan 0.000 0.325 177 Q C -1.510 174.507 176.000 0.029 0.000 1.372 177 Q CA 0.802 56.670 55.803 0.108 0.000 0.909 177 Q CB -2.394 26.442 28.738 0.164 0.000 1.167 177 Q HN 0.735 9.065 8.270 0.100 0.000 0.418 178 N N -8.167 110.451 118.700 -0.137 0.000 2.980 178 N HA -0.356 nan 4.740 nan 0.000 0.219 178 N C -1.006 174.077 175.510 -0.712 0.000 0.883 178 N CA 1.221 53.991 53.050 -0.467 0.000 1.018 178 N CB -0.354 37.733 38.487 -0.667 0.000 1.041 178 N HN 0.130 8.470 8.380 -0.067 0.000 0.592 179 W N -1.409 119.901 121.300 0.017 0.000 2.706 179 W HA 0.157 nan 4.660 nan 0.000 0.346 179 W C -0.801 175.638 176.519 -0.133 0.000 1.071 179 W CA -0.435 56.902 57.345 -0.014 0.000 1.206 179 W CB 1.636 31.129 29.460 0.056 0.000 1.413 179 W HN -0.447 7.613 8.180 0.109 0.185 0.542 180 G N -1.234 107.501 108.800 -0.108 0.000 2.348 180 G HA2 -0.255 nan 3.960 nan 0.000 0.199 180 G HA3 -0.255 nan 3.960 nan 0.000 0.199 180 G C -2.056 172.659 174.900 -0.307 0.000 1.235 180 G CA -0.610 44.129 45.100 -0.602 0.000 1.264 180 G HN -0.230 8.099 8.290 0.064 0.000 0.543 181 P HA 0.288 nan 4.420 nan 0.000 0.274 181 P C -1.973 175.084 177.300 -0.406 0.000 1.237 181 P CA -0.179 62.753 63.100 -0.280 0.000 0.793 181 P CB 0.736 32.346 31.700 -0.150 0.000 0.977 182 Y N -0.928 119.365 120.300 -0.011 0.000 2.420 182 Y HA 0.151 nan 4.550 nan 0.000 0.334 182 Y C -0.850 175.064 175.900 0.023 0.000 1.094 182 Y CA -0.757 57.339 58.100 -0.006 0.000 1.126 182 Y CB 2.627 41.047 38.460 -0.067 0.000 1.217 182 Y HN 0.664 8.857 8.280 0.001 0.088 0.462 183 D N -0.237 120.295 120.400 0.220 0.000 2.689 183 D HA 0.494 nan 4.640 nan 0.000 0.255 183 D C 1.330 177.807 176.300 0.295 0.000 1.113 183 D CA -2.094 52.068 54.000 0.269 0.000 1.115 183 D CB 1.700 42.600 40.800 0.168 0.000 1.334 183 D HN 0.781 9.286 8.370 0.224 0.000 0.621 184 R N -3.209 117.512 120.500 0.368 0.000 2.241 184 R HA -0.240 nan 4.340 nan 0.000 0.224 184 R C 0.343 176.812 176.300 0.282 0.000 1.101 184 R CA 2.652 58.960 56.100 0.346 0.000 0.995 184 R CB -0.158 30.371 30.300 0.381 0.000 0.870 184 R HN 0.484 9.013 8.270 0.433 0.000 0.463 185 D N -4.466 116.082 120.400 0.248 0.000 2.431 185 D HA 0.202 nan 4.640 nan 0.000 0.213 185 D C -0.157 176.317 176.300 0.290 0.000 1.130 185 D CA -0.494 53.646 54.000 0.234 0.000 0.834 185 D CB 0.755 41.655 40.800 0.166 0.000 0.985 185 D HN -0.522 8.196 8.370 0.236 -0.206 0.504 186 S N 0.785 116.666 115.700 0.302 0.000 2.546 186 S HA -0.160 nan 4.470 nan 0.000 0.290 186 S C -1.062 173.790 174.600 0.420 0.000 1.290 186 S CA 2.046 60.443 58.200 0.328 0.000 1.069 186 S CB 0.554 63.977 63.200 0.372 0.000 0.846 186 S HN -0.461 7.895 8.310 0.279 0.121 0.495 187 W N 5.637 127.028 121.300 0.152 0.000 2.968 187 W HA -0.016 nan 4.660 nan 0.000 0.337 187 W C -2.592 174.002 176.519 0.124 0.000 1.060 187 W CA -0.494 56.927 57.345 0.126 0.000 1.240 187 W CB 2.673 32.191 29.460 0.095 0.000 1.370 187 W HN -0.047 8.343 8.180 0.349 0.000 0.459 188 N N 7.724 126.060 118.700 -0.607 0.000 2.372 188 N HA 0.433 nan 4.740 nan 0.000 0.285 188 N C -1.110 174.056 175.510 -0.572 0.000 1.008 188 N CA -3.437 49.410 53.050 -0.340 0.000 0.880 188 N CB 2.406 40.816 38.487 -0.129 0.000 1.239 188 N HN -0.065 7.565 8.380 -1.050 0.120 0.484 189 P HA -0.229 nan 4.420 nan 0.000 0.218 189 P C 0.513 177.692 177.300 -0.202 0.000 1.148 189 P CA 2.105 65.149 63.100 -0.094 0.000 0.822 189 P CB 0.471 32.178 31.700 0.011 0.000 0.784 190 V N -3.264 116.447 119.914 -0.338 0.000 2.599 190 V HA -0.160 nan 4.120 nan 0.000 0.245 190 V C 1.163 176.848 176.094 -0.681 0.000 1.046 190 V CA 2.440 64.404 62.300 -0.559 0.000 1.065 190 V CB -0.149 31.166 31.823 -0.846 0.000 0.703 190 V HN -0.055 8.212 8.190 -0.297 -0.255 0.464 191 Y N -3.689 116.451 120.300 -0.267 0.000 2.467 191 Y HA 0.139 nan 4.550 nan 0.000 0.250 191 Y C 0.397 176.035 175.900 -0.437 0.000 1.155 191 Y CA -1.023 56.911 58.100 -0.277 0.000 1.249 191 Y CB 1.130 39.470 38.460 -0.200 0.000 1.146 191 Y HN -0.666 7.666 8.280 -0.354 -0.265 0.524 192 G N 0.209 108.572 108.800 -0.727 0.000 2.547 192 G HA2 -0.571 nan 3.960 nan 0.000 0.271 192 G HA3 -0.571 nan 3.960 nan 0.000 0.271 192 G C -1.225 173.123 174.900 -0.919 0.000 1.209 192 G CA 0.006 44.191 45.100 -1.526 0.000 0.959 192 G HN 0.471 8.255 8.290 -0.721 0.074 0.563 193 N N 4.955 123.454 118.700 -0.335 0.000 2.406 193 N HA 0.054 nan 4.740 nan 0.000 0.251 193 N C -0.150 175.371 175.510 0.018 0.000 1.069 193 N CA -0.493 52.578 53.050 0.034 0.000 0.947 193 N CB -0.144 38.558 38.487 0.358 0.000 1.111 193 N HN -0.058 8.119 8.380 -0.163 0.105 0.497 194 Q N 3.811 123.453 119.800 -0.263 0.000 2.228 194 Q HA 0.061 nan 4.340 nan 0.000 0.211 194 Q C 1.594 177.190 176.000 -0.674 0.000 0.890 194 Q CA -0.279 55.251 55.803 -0.455 0.000 0.953 194 Q CB -0.137 28.172 28.738 -0.714 0.000 1.053 194 Q HN 0.588 8.668 8.270 -0.317 0.000 0.471 195 L N 0.641 121.513 121.223 -0.586 0.000 1.978 195 L HA -0.311 nan 4.340 nan 0.000 0.218 195 L C -0.099 176.185 176.870 -0.978 0.000 1.075 195 L CA 3.234 57.533 54.840 -0.901 0.000 0.767 195 L CB 0.287 41.518 42.059 -1.381 0.000 0.890 195 L HN -0.459 7.745 8.230 -0.309 -0.160 0.434 196 F N -8.486 111.063 119.950 -0.668 0.000 2.735 196 F HA 0.138 nan 4.527 nan 0.000 0.304 196 F C -1.059 174.758 175.800 0.028 0.000 1.119 196 F CA -2.909 54.890 58.000 -0.334 0.000 1.280 196 F CB 0.128 38.852 39.000 -0.460 0.000 0.994 196 F HN -0.554 6.940 8.300 -1.344 0.000 0.520 197 M N 1.513 121.180 119.600 0.112 0.000 2.162 197 M HA -0.052 nan 4.480 nan 0.000 0.356 197 M C -0.458 175.815 176.300 -0.044 0.000 1.303 197 M CA 0.491 55.816 55.300 0.042 0.000 1.116 197 M CB 1.198 33.782 32.600 -0.027 0.000 1.632 197 M HN -0.605 7.587 8.290 -0.056 0.066 0.469 198 K N 6.247 126.587 120.400 -0.101 0.000 1.991 198 K HA -0.086 nan 4.320 nan 0.000 0.207 198 K C -0.066 176.483 176.600 -0.084 0.000 1.045 198 K CA 2.004 58.248 56.287 -0.072 0.000 0.937 198 K CB 0.805 33.250 32.500 -0.092 0.000 0.720 198 K HN 0.912 8.952 8.250 -0.196 0.092 0.438 199 T N -5.255 109.220 114.554 -0.132 0.000 2.893 199 T HA 0.408 nan 4.350 nan 0.000 0.291 199 T C -0.108 174.602 174.700 0.017 0.000 1.028 199 T CA -1.500 60.574 62.100 -0.043 0.000 0.995 199 T CB 2.072 70.956 68.868 0.028 0.000 1.051 199 T HN -0.481 7.895 8.240 -0.243 -0.281 0.470 200 R N 1.203 121.715 120.500 0.019 0.000 2.148 200 R HA -0.144 nan 4.340 nan 0.000 0.223 200 R C -0.608 175.978 176.300 0.476 0.000 1.088 200 R CA 2.670 58.790 56.100 0.034 0.000 0.985 200 R CB 0.449 30.499 30.300 -0.417 0.000 0.880 200 R HN 0.413 8.665 8.270 -0.030 0.000 0.451 201 N N -5.732 113.251 118.700 0.473 0.000 2.471 201 N HA 0.033 nan 4.740 nan 0.000 0.270 201 N C -0.465 175.302 175.510 0.428 0.000 1.490 201 N CA -1.076 52.296 53.050 0.537 0.000 0.850 201 N CB -0.599 38.095 38.487 0.345 0.000 1.411 201 N HN -0.458 8.108 8.380 0.310 0.000 0.488 202 G N 0.674 109.753 108.800 0.465 0.000 2.732 202 G HA2 -0.166 nan 3.960 nan 0.000 0.244 202 G HA3 -0.166 nan 3.960 nan 0.000 0.244 202 G C 0.519 175.486 174.900 0.111 0.000 1.226 202 G CA -0.345 44.903 45.100 0.246 0.000 0.860 202 G HN -0.500 8.136 8.290 0.576 0.000 0.583 203 S N -0.674 115.021 115.700 -0.008 0.000 2.556 203 S HA 0.031 nan 4.470 nan 0.000 0.216 203 S C -0.053 174.471 174.600 -0.126 0.000 0.970 203 S CA 1.324 59.441 58.200 -0.140 0.000 0.912 203 S CB 0.080 63.229 63.200 -0.086 0.000 0.790 203 S HN 0.274 8.596 8.310 0.020 0.000 0.504 204 M N 0.558 120.138 119.600 -0.035 0.000 1.921 204 M HA 0.100 nan 4.480 nan 0.000 0.243 204 M C -0.647 175.655 176.300 0.004 0.000 1.280 204 M CA -1.122 54.159 55.300 -0.033 0.000 0.988 204 M CB 0.388 32.964 32.600 -0.040 0.000 1.336 204 M HN -0.684 7.563 8.290 0.012 0.051 0.496 205 K N -0.429 119.967 120.400 -0.007 0.000 2.102 205 K HA 0.113 nan 4.320 nan 0.000 0.244 205 K C 0.909 177.516 176.600 0.012 0.000 1.021 205 K CA -0.901 55.409 56.287 0.037 0.000 0.913 205 K CB 0.478 32.984 32.500 0.011 0.000 1.062 205 K HN -0.135 8.099 8.250 -0.027 0.000 0.485 206 A N 0.488 123.358 122.820 0.082 0.000 1.865 206 A HA -0.295 nan 4.320 nan 0.000 0.217 206 A C 1.672 179.047 177.584 -0.348 0.000 1.191 206 A CA 3.114 55.055 52.037 -0.160 0.000 0.623 206 A CB -0.914 18.142 19.000 0.094 0.000 0.826 206 A HN 0.315 8.462 8.150 0.168 0.104 0.444 207 A N -4.463 118.308 122.820 -0.081 0.000 2.178 207 A HA -0.197 nan 4.320 nan 0.000 0.218 207 A C 0.868 178.447 177.584 -0.009 0.000 1.157 207 A CA 2.184 54.249 52.037 0.047 0.000 0.689 207 A CB -0.622 18.430 19.000 0.086 0.000 0.787 207 A HN 0.320 8.465 8.150 -0.008 0.000 0.465 208 D N -3.874 116.448 120.400 -0.131 0.000 2.369 208 D HA 0.188 nan 4.640 nan 0.000 0.211 208 D C -0.369 175.802 176.300 -0.216 0.000 1.077 208 D CA 0.540 54.475 54.000 -0.109 0.000 0.842 208 D CB 0.815 41.572 40.800 -0.072 0.000 0.947 208 D HN -0.525 7.566 8.370 -0.166 0.180 0.509 209 N N -0.691 117.721 118.700 -0.480 0.000 2.238 209 N HA 0.100 nan 4.740 nan 0.000 0.222 209 N C -1.976 173.189 175.510 -0.576 0.000 1.133 209 N CA -1.162 51.512 53.050 -0.626 0.000 0.854 209 N CB 0.700 38.513 38.487 -1.124 0.000 1.041 209 N HN -0.205 7.637 8.380 -0.604 0.176 0.510 210 F N -2.169 117.733 119.950 -0.080 0.000 2.399 210 F HA 0.278 nan 4.527 nan 0.000 0.328 210 F C -0.781 175.065 175.800 0.076 0.000 1.084 210 F CA -0.944 57.079 58.000 0.039 0.000 1.053 210 F CB 1.606 40.647 39.000 0.068 0.000 1.209 210 F HN -0.827 7.315 8.300 -0.169 0.057 0.502 211 L N 0.524 121.960 121.223 0.356 0.000 2.514 211 L HA -0.199 nan 4.340 nan 0.000 0.280 211 L C -0.853 176.125 176.870 0.180 0.000 1.223 211 L CA 0.627 55.603 54.840 0.227 0.000 0.864 211 L CB 0.775 42.988 42.059 0.256 0.000 1.118 211 L HN 0.206 8.624 8.230 0.473 0.096 0.494 212 D N 6.255 126.705 120.400 0.083 0.000 2.417 212 D HA 0.066 nan 4.640 nan 0.000 0.250 212 D C 0.050 176.299 176.300 -0.085 0.000 1.166 212 D CA -1.930 52.087 54.000 0.029 0.000 0.881 212 D CB 0.522 41.334 40.800 0.019 0.000 1.164 212 D HN -0.214 8.200 8.370 0.073 0.000 0.467 213 P HA -0.154 nan 4.420 nan 0.000 0.222 213 P C 0.856 178.039 177.300 -0.194 0.000 1.147 213 P CA 1.973 64.823 63.100 -0.417 0.000 0.790 213 P CB 0.241 31.684 31.700 -0.428 0.000 0.780 214 N N -1.402 117.241 118.700 -0.096 0.000 2.453 214 N HA -0.146 nan 4.740 nan 0.000 0.183 214 N C 0.495 175.986 175.510 -0.033 0.000 1.041 214 N CA 1.601 54.622 53.050 -0.049 0.000 0.900 214 N CB -0.553 37.919 38.487 -0.025 0.000 0.961 214 N HN 0.477 8.782 8.380 -0.077 0.028 0.443 215 K N -2.709 117.670 120.400 -0.035 0.000 2.399 215 K HA 0.116 nan 4.320 nan 0.000 0.204 215 K C -1.847 174.760 176.600 0.012 0.000 1.023 215 K CA -0.577 55.709 56.287 -0.003 0.000 1.127 215 K CB 0.728 33.237 32.500 0.015 0.000 0.856 215 K HN -0.315 7.709 8.250 -0.056 0.193 0.514 216 A N -2.180 120.625 122.820 -0.025 0.000 2.344 216 A HA 0.460 nan 4.320 nan 0.000 0.307 216 A C -1.009 176.612 177.584 0.062 0.000 1.151 216 A CA -1.945 50.105 52.037 0.021 0.000 0.842 216 A CB 1.669 20.599 19.000 -0.117 0.000 1.350 216 A HN -0.586 7.321 8.150 -0.074 0.199 0.459 217 S N -0.892 114.913 115.700 0.174 0.000 2.537 217 S HA -0.074 nan 4.470 nan 0.000 0.286 217 S C 1.480 176.179 174.600 0.165 0.000 1.299 217 S CA -0.123 58.213 58.200 0.226 0.000 1.067 217 S CB 0.838 64.302 63.200 0.440 0.000 0.864 217 S HN -0.053 8.404 8.310 0.246 0.000 0.494 218 S N 9.725 125.490 115.700 0.109 0.000 2.469 218 S HA -0.222 nan 4.470 nan 0.000 0.238 218 S C 1.455 176.102 174.600 0.078 0.000 0.998 218 S CA 2.811 61.047 58.200 0.061 0.000 0.957 218 S CB -0.121 63.097 63.200 0.030 0.000 0.764 218 S HN 0.464 8.838 8.310 0.106 0.000 0.514 219 L N 0.134 121.426 121.223 0.115 0.000 2.141 219 L HA -0.229 nan 4.340 nan 0.000 0.209 219 L C 0.836 177.872 176.870 0.276 0.000 1.094 219 L CA 2.484 57.363 54.840 0.066 0.000 0.763 219 L CB -0.214 41.719 42.059 -0.210 0.000 0.908 219 L HN -0.787 7.494 8.230 0.161 0.046 0.437 220 L N -4.439 117.000 121.223 0.359 0.000 2.083 220 L HA -0.398 nan 4.340 nan 0.000 0.209 220 L C 1.512 178.550 176.870 0.279 0.000 1.083 220 L CA 2.789 57.869 54.840 0.400 0.000 0.752 220 L CB -0.036 42.201 42.059 0.297 0.000 0.899 220 L HN -0.573 7.843 8.230 0.342 0.020 0.433 221 S N -2.452 113.330 115.700 0.136 0.000 2.559 221 S HA -0.106 nan 4.470 nan 0.000 0.212 221 S C 2.216 176.885 174.600 0.115 0.000 0.994 221 S CA 2.499 60.763 58.200 0.106 0.000 0.903 221 S CB -0.015 63.178 63.200 -0.013 0.000 0.861 221 S HN -0.681 7.673 8.310 0.094 0.013 0.601 222 S N 2.214 117.956 115.700 0.070 0.000 2.399 222 S HA -0.172 nan 4.470 nan 0.000 0.231 222 S C 0.841 175.475 174.600 0.057 0.000 1.022 222 S CA 2.399 60.628 58.200 0.048 0.000 0.983 222 S CB 0.442 63.648 63.200 0.011 0.000 0.803 222 S HN -0.555 7.784 8.310 0.048 0.000 0.480 223 G N -1.108 107.732 108.800 0.068 0.000 2.462 223 G HA2 -0.263 nan 3.960 nan 0.000 0.685 223 G HA3 -0.263 nan 3.960 nan 0.000 0.685 223 G C -2.382 172.406 174.900 -0.187 0.000 1.295 223 G CA -0.595 44.508 45.100 0.005 0.000 0.941 223 G HN -0.825 7.421 8.290 0.088 0.097 0.554 224 F N 0.587 120.141 119.950 -0.660 0.000 2.458 224 F HA 0.386 nan 4.527 nan 0.000 0.336 224 F C -1.864 173.689 175.800 -0.411 0.000 1.114 224 F CA -2.145 55.434 58.000 -0.701 0.000 0.987 224 F CB 3.274 41.489 39.000 -1.308 0.000 1.130 224 F HN -0.084 7.913 8.300 -0.503 0.000 0.458 225 S N 9.256 124.274 115.700 -1.137 0.000 2.404 225 S HA 0.251 nan 4.470 nan 0.000 0.309 225 S C -2.528 171.227 174.600 -1.409 0.000 1.076 225 S CA -2.609 55.030 58.200 -0.935 0.000 1.095 225 S CB 0.121 63.002 63.200 -0.532 0.000 0.972 225 S HN 0.226 7.976 8.310 -0.933 0.000 0.484 226 P HA 0.084 nan 4.420 nan 0.000 0.275 226 P C -2.112 174.620 177.300 -0.946 0.000 1.228 226 P CA -0.146 62.220 63.100 -1.223 0.000 0.786 226 P CB 0.884 32.110 31.700 -0.789 0.000 0.927 227 D N -0.280 119.408 120.400 -1.187 0.000 2.823 227 D HA 0.101 nan 4.640 nan 0.000 0.255 227 D C -1.296 174.647 176.300 -0.595 0.000 1.257 227 D CA -0.600 53.011 54.000 -0.650 0.000 0.803 227 D CB 0.829 41.393 40.800 -0.392 0.000 1.384 227 D HN -0.090 7.147 8.370 -1.888 0.000 0.541 228 F N 1.389 121.118 119.950 -0.369 0.000 2.522 228 F HA 0.396 nan 4.527 nan 0.000 0.324 228 F C -1.840 173.788 175.800 -0.288 0.000 1.077 228 F CA -2.345 55.264 58.000 -0.653 0.000 0.944 228 F CB 3.055 41.183 39.000 -1.454 0.000 1.175 228 F HN -0.435 7.525 8.300 -0.566 0.000 0.468 229 A N 1.092 123.979 122.820 0.111 0.000 2.343 229 A HA 0.782 nan 4.320 nan 0.000 0.316 229 A C -2.037 175.796 177.584 0.416 0.000 1.104 229 A CA -1.363 50.819 52.037 0.243 0.000 0.768 229 A CB 2.536 21.671 19.000 0.226 0.000 1.213 229 A HN 1.019 9.240 8.150 0.119 0.000 0.456 230 T N 4.670 119.436 114.554 0.354 0.000 2.841 230 T HA 0.562 nan 4.350 nan 0.000 0.283 230 T C -1.658 173.169 174.700 0.211 0.000 1.000 230 T CA -0.703 61.616 62.100 0.365 0.000 0.977 230 T CB 2.062 71.140 68.868 0.349 0.000 0.979 230 T HN 0.352 8.748 8.240 0.261 0.000 0.446 231 V N 6.338 126.358 119.914 0.175 0.000 2.384 231 V HA 0.831 nan 4.120 nan 0.000 0.287 231 V C -1.574 174.599 176.094 0.131 0.000 1.020 231 V CA -0.973 61.396 62.300 0.114 0.000 0.850 231 V CB 1.243 33.106 31.823 0.066 0.000 0.987 231 V HN 0.610 8.814 8.190 0.195 0.103 0.436 232 I N 8.326 128.991 120.570 0.158 0.000 2.474 232 I HA 0.670 nan 4.170 nan 0.000 0.294 232 I C -1.370 174.898 176.117 0.252 0.000 1.005 232 I CA -1.375 60.054 61.300 0.216 0.000 1.113 232 I CB 3.231 41.399 38.000 0.280 0.000 1.289 232 I HN 1.119 9.304 8.210 0.142 0.110 0.436 233 T N 3.267 117.901 114.554 0.132 0.000 2.895 233 T HA 0.824 nan 4.350 nan 0.000 0.283 233 T C -1.846 172.726 174.700 -0.214 0.000 1.014 233 T CA -2.599 59.511 62.100 0.015 0.000 1.037 233 T CB 1.929 70.813 68.868 0.026 0.000 1.006 233 T HN 0.804 9.111 8.240 0.111 0.000 0.468 234 M N 1.937 121.261 119.600 -0.460 0.000 2.386 234 M HA 0.348 nan 4.480 nan 0.000 0.293 234 M C -2.453 173.599 176.300 -0.415 0.000 1.120 234 M CA -1.637 53.239 55.300 -0.707 0.000 0.909 234 M CB 4.489 36.005 32.600 -1.807 0.000 1.661 234 M HN 0.543 8.636 8.290 -0.327 0.000 0.452 235 D N 3.725 123.940 120.400 -0.309 0.000 2.308 235 D HA 0.107 nan 4.640 nan 0.000 0.251 235 D C 0.741 176.932 176.300 -0.182 0.000 1.127 235 D CA 0.002 53.886 54.000 -0.193 0.000 0.876 235 D CB 1.250 41.965 40.800 -0.140 0.000 1.176 235 D HN 0.349 8.531 8.370 -0.314 0.000 0.446 236 R N 4.694 125.122 120.500 -0.120 0.000 2.189 236 R HA -0.157 nan 4.340 nan 0.000 0.223 236 R C 1.150 177.415 176.300 -0.058 0.000 1.092 236 R CA 2.105 58.158 56.100 -0.077 0.000 0.989 236 R CB 0.279 30.555 30.300 -0.039 0.000 0.876 236 R HN 0.427 8.634 8.270 -0.105 0.000 0.457 237 K N -2.308 118.056 120.400 -0.060 0.000 2.576 237 K HA 0.070 nan 4.320 nan 0.000 0.209 237 K C -1.299 175.274 176.600 -0.046 0.000 1.049 237 K CA -0.750 55.511 56.287 -0.043 0.000 1.140 237 K CB 0.035 32.515 32.500 -0.034 0.000 0.871 237 K HN -0.659 7.749 8.250 -0.071 -0.200 0.479 238 A N -0.566 122.215 122.820 -0.064 0.000 2.363 238 A HA 0.126 nan 4.320 nan 0.000 0.270 238 A C 0.338 177.902 177.584 -0.033 0.000 1.121 238 A CA -0.152 51.850 52.037 -0.059 0.000 0.800 238 A CB 0.492 19.435 19.000 -0.095 0.000 1.052 238 A HN -0.585 7.436 8.150 -0.085 0.079 0.493 239 S N 2.442 118.132 115.700 -0.017 0.000 2.353 239 S HA -0.292 nan 4.470 nan 0.000 0.222 239 S C 0.608 175.215 174.600 0.011 0.000 1.035 239 S CA 1.850 60.049 58.200 -0.002 0.000 1.025 239 S CB 0.122 63.322 63.200 0.001 0.000 0.902 239 S HN 0.427 8.725 8.310 -0.019 0.000 0.440 240 K N 1.969 122.378 120.400 0.016 0.000 2.316 240 K HA -0.022 nan 4.320 nan 0.000 0.289 240 K C -0.627 176.010 176.600 0.062 0.000 1.070 240 K CA 0.239 56.551 56.287 0.041 0.000 0.928 240 K CB 0.095 32.621 32.500 0.044 0.000 1.039 240 K HN -0.321 7.933 8.250 0.006 0.000 0.480 241 Q N 3.227 123.087 119.800 0.101 0.000 2.206 241 Q HA 0.206 nan 4.340 nan 0.000 0.265 241 Q C -1.469 174.730 176.000 0.331 0.000 0.866 241 Q CA -0.584 55.330 55.803 0.184 0.000 1.073 241 Q CB 1.203 30.026 28.738 0.143 0.000 1.165 241 Q HN 0.292 8.614 8.270 0.087 0.000 0.465 242 Q N -2.318 117.642 119.800 0.268 0.000 2.347 242 Q HA 0.539 nan 4.340 nan 0.000 0.271 242 Q C -1.250 174.892 176.000 0.235 0.000 1.064 242 Q CA -0.814 55.123 55.803 0.222 0.000 0.800 242 Q CB 3.525 32.332 28.738 0.114 0.000 1.304 242 Q HN -0.482 7.821 8.270 0.198 0.085 0.438 243 T N 6.300 120.979 114.554 0.209 0.000 2.916 243 T HA 0.347 nan 4.350 nan 0.000 0.298 243 T C -1.724 173.042 174.700 0.110 0.000 1.031 243 T CA -0.809 61.413 62.100 0.204 0.000 0.993 243 T CB 3.013 72.107 68.868 0.378 0.000 1.045 243 T HN 0.680 8.998 8.240 0.131 0.000 0.454 244 N N 4.869 123.630 118.700 0.101 0.000 2.399 244 N HA 0.824 nan 4.740 nan 0.000 0.295 244 N C -1.355 174.212 175.510 0.095 0.000 1.048 244 N CA -0.464 52.634 53.050 0.080 0.000 0.886 244 N CB 2.520 41.043 38.487 0.060 0.000 1.185 244 N HN -0.015 8.668 8.380 0.109 -0.237 0.487 245 I N 2.764 123.401 120.570 0.111 0.000 2.686 245 I HA 0.232 nan 4.170 nan 0.000 0.295 245 I C -2.563 173.651 176.117 0.163 0.000 1.114 245 I CA -1.967 59.411 61.300 0.130 0.000 1.038 245 I CB 3.822 41.896 38.000 0.123 0.000 1.238 245 I HN 0.582 8.866 8.210 0.123 0.000 0.420 246 D N 8.094 128.578 120.400 0.140 0.000 2.192 246 D HA 0.659 nan 4.640 nan 0.000 0.246 246 D C -1.828 174.588 176.300 0.192 0.000 1.042 246 D CA -0.640 53.442 54.000 0.138 0.000 0.847 246 D CB 2.727 43.579 40.800 0.087 0.000 1.186 246 D HN 0.173 8.615 8.370 0.121 0.000 0.461 247 V N 2.738 122.802 119.914 0.251 0.000 2.444 247 V HA 0.643 nan 4.120 nan 0.000 0.294 247 V C -1.157 175.117 176.094 0.301 0.000 1.022 247 V CA -1.152 61.336 62.300 0.313 0.000 0.850 247 V CB 2.013 34.095 31.823 0.431 0.000 0.992 247 V HN 0.586 8.914 8.190 0.230 0.000 0.426 248 I N 6.718 127.470 120.570 0.303 0.000 2.406 248 I HA 0.420 nan 4.170 nan 0.000 0.290 248 I C -1.700 174.665 176.117 0.414 0.000 0.999 248 I CA -1.632 59.843 61.300 0.292 0.000 1.124 248 I CB 2.550 40.657 38.000 0.178 0.000 1.289 248 I HN 0.615 8.885 8.210 0.277 0.106 0.441 249 Y N 7.905 128.287 120.300 0.136 0.000 2.330 249 Y HA 0.491 nan 4.550 nan 0.000 0.336 249 Y C -1.639 174.347 175.900 0.144 0.000 1.036 249 Y CA -1.873 56.325 58.100 0.163 0.000 1.125 249 Y CB 1.953 40.499 38.460 0.144 0.000 1.194 249 Y HN 0.640 9.189 8.280 0.448 0.000 0.469 250 E N 3.154 123.500 120.200 0.244 0.000 2.314 250 E HA 0.707 nan 4.350 nan 0.000 0.272 250 E C -2.535 174.159 176.600 0.155 0.000 0.884 250 E CA -1.889 54.615 56.400 0.174 0.000 0.753 250 E CB 4.558 34.331 29.700 0.123 0.000 1.213 250 E HN 0.783 9.269 8.360 0.210 0.000 0.432 251 R N 4.357 124.906 120.500 0.081 0.000 2.513 251 R HA 0.641 nan 4.340 nan 0.000 0.301 251 R C -2.192 174.059 176.300 -0.082 0.000 0.968 251 R CA -1.151 54.926 56.100 -0.038 0.000 0.872 251 R CB 3.511 33.799 30.300 -0.020 0.000 1.177 251 R HN 0.606 8.813 8.270 0.077 0.109 0.444 252 V N 7.761 127.579 119.914 -0.159 0.000 2.347 252 V HA 0.612 nan 4.120 nan 0.000 0.280 252 V C -1.413 174.550 176.094 -0.219 0.000 1.021 252 V CA -1.114 61.105 62.300 -0.134 0.000 0.847 252 V CB 0.866 32.619 31.823 -0.117 0.000 0.990 252 V HN 0.723 8.771 8.190 -0.236 0.000 0.444 253 R N 6.299 126.723 120.500 -0.128 0.000 2.460 253 R HA 0.651 nan 4.340 nan 0.000 0.303 253 R C -1.128 175.061 176.300 -0.185 0.000 0.968 253 R CA -1.457 54.546 56.100 -0.161 0.000 0.889 253 R CB 2.268 32.579 30.300 0.019 0.000 1.123 253 R HN 0.819 8.973 8.270 -0.017 0.106 0.455 254 D N 2.619 122.691 120.400 -0.545 0.000 2.332 254 D HA 0.472 nan 4.640 nan 0.000 0.252 254 D C -1.519 174.733 176.300 -0.080 0.000 1.050 254 D CA -0.289 53.431 54.000 -0.467 0.000 0.970 254 D CB 2.350 42.668 40.800 -0.803 0.000 1.141 254 D HN 0.644 8.447 8.370 -0.945 0.000 0.485 255 D N 0.058 120.485 120.400 0.044 0.000 2.440 255 D HA 0.391 nan 4.640 nan 0.000 0.239 255 D C -2.067 174.493 176.300 0.433 0.000 1.084 255 D CA -1.551 52.590 54.000 0.236 0.000 0.843 255 D CB 1.723 42.463 40.800 -0.100 0.000 1.097 255 D HN 0.292 8.641 8.370 -0.036 0.000 0.531 256 Y N 7.684 128.249 120.300 0.440 0.000 2.331 256 Y HA 0.492 nan 4.550 nan 0.000 0.338 256 Y C -2.534 173.581 175.900 0.359 0.000 0.976 256 Y CA -1.578 56.768 58.100 0.411 0.000 1.137 256 Y CB 2.693 41.411 38.460 0.430 0.000 1.172 256 Y HN 0.702 9.371 8.280 0.649 0.000 0.478 257 Q N 5.972 125.723 119.800 -0.083 0.000 2.377 257 Q HA 0.807 nan 4.340 nan 0.000 0.271 257 Q C -1.982 173.991 176.000 -0.045 0.000 1.077 257 Q CA -2.054 53.791 55.803 0.070 0.000 0.820 257 Q CB 4.395 33.234 28.738 0.169 0.000 1.347 257 Q HN 1.016 9.077 8.270 -0.160 0.114 0.444 258 L N 1.095 122.419 121.223 0.168 0.000 2.346 258 L HA 0.725 nan 4.340 nan 0.000 0.274 258 L C -2.051 175.049 176.870 0.384 0.000 1.007 258 L CA -1.086 53.833 54.840 0.131 0.000 0.818 258 L CB 2.630 44.576 42.059 -0.189 0.000 1.284 258 L HN 0.552 8.966 8.230 0.306 0.000 0.424 259 H N -1.012 118.308 119.070 0.416 0.000 2.954 259 H HA 0.493 nan 4.556 nan 0.000 0.361 259 H C -2.429 173.125 175.328 0.376 0.000 1.122 259 H CA -1.682 54.610 56.048 0.406 0.000 1.217 259 H CB 3.331 33.217 29.762 0.206 0.000 1.776 259 H HN 0.345 8.808 8.280 0.305 0.000 0.533 260 W N 5.986 127.265 121.300 -0.035 0.000 2.322 260 W HA 0.018 nan 4.660 nan 0.000 0.307 260 W C -0.423 175.986 176.519 -0.185 0.000 1.220 260 W CA -0.852 56.136 57.345 -0.594 0.000 1.210 260 W CB 1.117 30.083 29.460 -0.823 0.000 1.223 260 W HN -0.080 8.388 8.180 0.480 0.000 0.511 261 T N 3.131 117.236 114.554 -0.748 0.000 3.223 261 T HA 0.188 nan 4.350 nan 0.000 0.259 261 T C 0.802 175.015 174.700 -0.812 0.000 1.015 261 T CA -0.752 61.041 62.100 -0.511 0.000 0.908 261 T CB 0.011 68.657 68.868 -0.370 0.000 1.054 261 T HN 0.585 8.213 8.240 -1.021 0.000 0.567 262 S N -0.260 114.490 115.700 -1.583 0.000 2.524 262 S HA -0.367 nan 4.470 nan 0.000 0.249 262 S C 0.294 174.290 174.600 -1.007 0.000 1.261 262 S CA 2.764 60.257 58.200 -1.179 0.000 1.551 262 S CB -0.649 62.364 63.200 -0.311 0.000 1.976 262 S HN 0.503 7.277 8.310 -2.379 0.109 0.639 263 T N -4.574 109.341 114.554 -1.065 0.000 3.056 263 T HA 0.113 nan 4.350 nan 0.000 0.241 263 T C 0.072 174.322 174.700 -0.750 0.000 1.006 263 T CA 0.179 61.893 62.100 -0.643 0.000 1.115 263 T CB 1.582 70.206 68.868 -0.407 0.000 0.939 263 T HN -0.401 7.079 8.240 -1.061 0.123 0.462 264 N N -1.006 117.084 118.700 -1.018 0.000 3.106 264 N HA 0.254 nan 4.740 nan 0.000 0.253 264 N C -2.122 173.028 175.510 -0.600 0.000 1.506 264 N CA -0.477 52.218 53.050 -0.592 0.000 0.876 264 N CB 1.258 39.666 38.487 -0.132 0.000 1.452 264 N HN -0.561 7.155 8.380 -1.106 0.000 0.542 265 W N -1.246 120.108 121.300 0.090 0.000 2.313 265 W HA 0.206 nan 4.660 nan 0.000 0.328 265 W C -0.371 176.106 176.519 -0.070 0.000 1.197 265 W CA -0.671 56.719 57.345 0.074 0.000 1.235 265 W CB 1.492 31.027 29.460 0.125 0.000 1.158 265 W HN 0.475 8.852 8.180 0.329 0.000 0.578 266 K N 1.923 122.349 120.400 0.044 0.000 2.565 266 K HA 0.354 nan 4.320 nan 0.000 0.249 266 K C -1.084 175.467 176.600 -0.082 0.000 0.958 266 K CA -0.830 55.357 56.287 -0.167 0.000 0.806 266 K CB 3.822 36.023 32.500 -0.498 0.000 1.194 266 K HN 0.550 8.890 8.250 0.149 0.000 0.434 267 G N 3.489 112.269 108.800 -0.034 0.000 2.451 267 G HA2 0.607 nan 3.960 nan 0.000 0.303 267 G HA3 0.607 nan 3.960 nan 0.000 0.303 267 G C -2.016 172.913 174.900 0.048 0.000 1.166 267 G CA -1.297 43.752 45.100 -0.084 0.000 0.884 267 G HN 0.441 8.702 8.290 -0.049 0.000 0.514 268 T N 1.591 116.117 114.554 -0.046 0.000 2.993 268 T HA 0.290 nan 4.350 nan 0.000 0.312 268 T C -2.124 172.695 174.700 0.199 0.000 1.115 268 T CA 0.408 62.638 62.100 0.218 0.000 1.027 268 T CB 3.178 72.195 68.868 0.247 0.000 1.116 268 T HN 0.166 8.141 8.240 -0.441 0.000 0.464 269 N N 4.456 123.362 118.700 0.342 0.000 2.491 269 N HA 0.463 nan 4.740 nan 0.000 0.274 269 N C -1.531 174.129 175.510 0.249 0.000 1.023 269 N CA -0.306 52.984 53.050 0.400 0.000 0.902 269 N CB 2.452 41.262 38.487 0.538 0.000 1.267 269 N HN 0.151 8.753 8.380 0.370 0.000 0.503 270 T N 7.425 122.079 114.554 0.168 0.000 2.767 270 T HA 0.375 nan 4.350 nan 0.000 0.284 270 T C -0.593 174.095 174.700 -0.020 0.000 0.973 270 T CA -1.774 60.347 62.100 0.036 0.000 0.996 270 T CB 1.266 70.107 68.868 -0.045 0.000 0.927 270 T HN 0.798 9.055 8.240 0.196 0.101 0.456 271 K N 7.111 127.495 120.400 -0.028 0.000 2.237 271 K HA -0.079 nan 4.320 nan 0.000 0.270 271 K C -0.488 176.023 176.600 -0.148 0.000 1.015 271 K CA 0.736 56.980 56.287 -0.071 0.000 0.949 271 K CB 0.426 32.913 32.500 -0.023 0.000 0.976 271 K HN 0.520 8.766 8.250 -0.006 0.000 0.472 272 D N 1.472 121.766 120.400 -0.177 0.000 2.704 272 D HA -0.420 nan 4.640 nan 0.000 0.232 272 D C -0.447 175.711 176.300 -0.236 0.000 1.183 272 D CA 1.554 55.448 54.000 -0.177 0.000 0.647 272 D CB -2.170 38.559 40.800 -0.118 0.000 1.013 272 D HN 0.459 9.027 8.370 -0.190 -0.312 0.415 273 K N -2.907 117.271 120.400 -0.370 0.000 2.167 273 K HA 0.028 nan 4.320 nan 0.000 0.203 273 K C 0.400 176.569 176.600 -0.719 0.000 1.052 273 K CA 1.626 57.492 56.287 -0.703 0.000 0.956 273 K CB 1.086 32.851 32.500 -1.225 0.000 0.735 273 K HN -0.079 7.965 8.250 -0.344 0.000 0.451 274 W N -2.447 118.759 121.300 -0.157 0.000 3.127 274 W HA 0.185 nan 4.660 nan 0.000 0.330 274 W C -1.856 174.586 176.519 -0.128 0.000 1.187 274 W CA -0.684 56.577 57.345 -0.139 0.000 1.198 274 W CB 3.172 32.531 29.460 -0.168 0.000 1.408 274 W HN -0.353 7.794 8.180 -0.056 0.000 0.529 275 T N 3.164 117.803 114.554 0.142 0.000 2.881 275 T HA 0.369 nan 4.350 nan 0.000 0.291 275 T C -1.582 173.149 174.700 0.051 0.000 0.990 275 T CA -0.496 61.639 62.100 0.058 0.000 0.976 275 T CB 2.418 71.305 68.868 0.030 0.000 0.970 275 T HN 0.188 8.530 8.240 0.170 0.000 0.438 276 D N 7.470 127.890 120.400 0.033 0.000 2.427 276 D HA 0.297 nan 4.640 nan 0.000 0.226 276 D C -1.652 174.681 176.300 0.055 0.000 1.076 276 D CA -0.428 53.590 54.000 0.030 0.000 0.849 276 D CB 1.632 42.441 40.800 0.016 0.000 1.052 276 D HN 0.709 8.982 8.370 0.023 0.111 0.515 277 R N 4.886 125.418 120.500 0.052 0.000 2.393 277 R HA 0.438 nan 4.340 nan 0.000 0.310 277 R C -1.313 175.026 176.300 0.065 0.000 0.968 277 R CA -1.096 55.047 56.100 0.072 0.000 0.867 277 R CB 2.082 32.417 30.300 0.058 0.000 1.124 277 R HN 0.334 8.627 8.270 0.038 0.000 0.450 278 S N 6.909 122.667 115.700 0.097 0.000 2.718 278 S HA 0.266 nan 4.470 nan 0.000 0.294 278 S C -1.546 173.099 174.600 0.076 0.000 1.157 278 S CA -1.162 57.075 58.200 0.060 0.000 1.121 278 S CB 0.686 63.914 63.200 0.045 0.000 1.015 278 S HN 0.668 9.066 8.310 0.147 0.000 0.479 279 S N 5.734 121.458 115.700 0.040 0.000 2.608 279 S HA 0.564 nan 4.470 nan 0.000 0.291 279 S C -1.651 172.937 174.600 -0.020 0.000 1.146 279 S CA -1.540 56.686 58.200 0.043 0.000 1.043 279 S CB 1.089 64.312 63.200 0.038 0.000 1.037 279 S HN 0.483 8.805 8.310 0.020 0.000 0.520 280 E N 2.176 122.355 120.200 -0.034 0.000 2.352 280 E HA 0.202 nan 4.350 nan 0.000 0.280 280 E C -2.702 173.751 176.600 -0.245 0.000 0.930 280 E CA -0.606 55.681 56.400 -0.188 0.000 0.765 280 E CB 3.879 33.400 29.700 -0.298 0.000 1.219 280 E HN 0.003 8.384 8.360 0.035 0.000 0.434 281 R N 4.681 124.983 120.500 -0.330 0.000 2.514 281 R HA 0.636 nan 4.340 nan 0.000 0.301 281 R C -1.298 174.777 176.300 -0.375 0.000 0.962 281 R CA -0.805 55.160 56.100 -0.224 0.000 0.882 281 R CB 1.817 32.059 30.300 -0.097 0.000 1.143 281 R HN 0.318 8.394 8.270 -0.324 0.000 0.452 282 Y N 4.477 124.771 120.300 -0.009 0.000 2.485 282 Y HA 0.209 nan 4.550 nan 0.000 0.345 282 Y C -1.788 174.085 175.900 -0.044 0.000 0.998 282 Y CA -1.515 56.566 58.100 -0.033 0.000 1.059 282 Y CB 4.171 42.601 38.460 -0.050 0.000 1.234 282 Y HN 0.615 8.992 8.280 0.161 0.000 0.461 283 K N 2.244 122.700 120.400 0.094 0.000 2.240 283 K HA 0.611 nan 4.320 nan 0.000 0.271 283 K C -1.191 175.385 176.600 -0.040 0.000 1.018 283 K CA -1.313 54.990 56.287 0.026 0.000 0.874 283 K CB 2.018 34.526 32.500 0.013 0.000 1.098 283 K HN 0.559 8.767 8.250 0.101 0.103 0.458 284 I N 7.948 128.467 120.570 -0.086 0.000 2.315 284 I HA 0.216 nan 4.170 nan 0.000 0.291 284 I C -1.915 174.080 176.117 -0.204 0.000 1.006 284 I CA -0.052 61.106 61.300 -0.236 0.000 1.265 284 I CB 1.023 38.771 38.000 -0.420 0.000 1.387 284 I HN 1.096 9.176 8.210 -0.035 0.109 0.475 285 D N 8.051 128.337 120.400 -0.190 0.000 2.460 285 D HA 0.271 nan 4.640 nan 0.000 0.232 285 D C 0.252 176.445 176.300 -0.178 0.000 1.079 285 D CA -2.110 51.818 54.000 -0.120 0.000 0.864 285 D CB 0.487 41.223 40.800 -0.106 0.000 1.048 285 D HN 0.356 8.622 8.370 -0.174 0.000 0.523 286 W N 5.542 126.850 121.300 0.015 0.000 2.519 286 W HA -0.266 nan 4.660 nan 0.000 0.266 286 W C 1.621 178.080 176.519 -0.100 0.000 1.253 286 W CA 2.843 60.194 57.345 0.010 0.000 1.274 286 W CB 0.212 29.729 29.460 0.095 0.000 1.114 286 W HN 0.216 8.567 8.180 0.284 0.000 0.596 287 E N -1.633 118.634 120.200 0.111 0.000 2.076 287 E HA -0.251 nan 4.350 nan 0.000 0.190 287 E C 2.080 178.646 176.600 -0.057 0.000 0.979 287 E CA 2.559 58.980 56.400 0.034 0.000 0.807 287 E CB -0.241 29.482 29.700 0.038 0.000 0.761 287 E HN -0.387 8.186 8.360 0.130 -0.135 0.454 288 K N -2.578 117.751 120.400 -0.118 0.000 2.400 288 K HA -0.032 nan 4.320 nan 0.000 0.194 288 K C -0.617 175.792 176.600 -0.319 0.000 1.033 288 K CA -0.175 56.014 56.287 -0.162 0.000 1.021 288 K CB 0.928 33.353 32.500 -0.124 0.000 0.808 288 K HN -0.629 7.835 8.250 -0.101 -0.274 0.505 289 E N -3.486 116.353 120.200 -0.602 0.000 2.252 289 E HA -0.453 nan 4.350 nan 0.000 0.199 289 E C -1.966 173.981 176.600 -1.089 0.000 1.352 289 E CA 0.845 56.408 56.400 -1.395 0.000 0.682 289 E CB -2.298 26.913 29.700 -0.815 0.000 1.142 289 E HN -0.272 7.653 8.360 -0.474 0.150 0.367 290 E N -3.071 116.667 120.200 -0.771 0.000 2.390 290 E HA 0.400 nan 4.350 nan 0.000 0.277 290 E C -3.069 173.405 176.600 -0.209 0.000 0.939 290 E CA -1.978 54.283 56.400 -0.232 0.000 0.769 290 E CB 4.350 33.969 29.700 -0.134 0.000 1.251 290 E HN -0.403 7.480 8.360 -0.796 0.000 0.450 291 M N 3.333 122.711 119.600 -0.369 0.000 2.327 291 M HA 0.624 nan 4.480 nan 0.000 0.298 291 M C -1.591 174.621 176.300 -0.146 0.000 1.065 291 M CA -0.651 54.379 55.300 -0.451 0.000 0.916 291 M CB 3.265 35.212 32.600 -1.089 0.000 1.630 291 M HN -0.264 7.866 8.290 -0.266 0.000 0.442 292 T N 1.186 115.730 114.554 -0.016 0.000 2.865 292 T HA 0.598 nan 4.350 nan 0.000 0.294 292 T C -2.533 172.272 174.700 0.175 0.000 1.119 292 T CA -1.776 60.378 62.100 0.089 0.000 1.007 292 T CB 3.156 72.050 68.868 0.044 0.000 1.225 292 T HN 0.781 9.000 8.240 -0.034 0.000 0.515 293 N N 0.000 118.782 118.700 0.137 0.000 1.763 293 N HA 0.000 nan 4.740 nan 0.000 0.220 293 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 293 N CB 0.000 38.401 38.487 -0.144 0.000 1.341 293 N HN 0.000 8.451 8.380 0.118 0.000 0.667