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_A 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N 0.135 120.538 120.400 0.005 0.000 2.104 2 D HA -0.257 nan 4.640 nan 0.000 0.194 2 D C 1.807 178.110 176.300 0.005 0.000 0.994 2 D CA 3.353 57.356 54.000 0.005 0.000 0.830 2 D CB -0.123 40.679 40.800 0.003 0.000 0.959 2 D HN 0.469 8.841 8.370 0.003 0.000 0.452 3 S N -2.258 113.444 115.700 0.005 0.000 2.400 3 S HA -0.249 nan 4.470 nan 0.000 0.232 3 S C 1.934 176.537 174.600 0.006 0.000 1.025 3 S CA 2.970 61.173 58.200 0.005 0.000 0.993 3 S CB -0.556 62.646 63.200 0.004 0.000 0.808 3 S HN 0.363 8.676 8.310 0.004 0.000 0.478 4 D N 2.303 122.708 120.400 0.007 0.000 2.178 4 D HA -0.136 nan 4.640 nan 0.000 0.202 4 D C 0.958 177.262 176.300 0.008 0.000 0.974 4 D CA 2.763 56.768 54.000 0.008 0.000 0.841 4 D CB 0.194 41.000 40.800 0.010 0.000 0.953 4 D HN -0.556 7.689 8.370 0.007 0.129 0.478 5 I N -6.664 113.911 120.570 0.008 0.000 3.874 5 I HA 0.186 nan 4.170 nan 0.000 0.331 5 I C -0.993 175.127 176.117 0.006 0.000 1.489 5 I CA -0.671 60.633 61.300 0.007 0.000 1.187 5 I CB -0.813 37.192 38.000 0.008 0.000 1.150 5 I HN -0.695 7.503 8.210 0.008 0.016 0.412 6 N N -2.143 116.560 118.700 0.006 0.000 2.741 6 N HA -0.455 nan 4.740 nan 0.000 0.250 6 N C -1.178 174.335 175.510 0.005 0.000 1.115 6 N CA 1.757 54.810 53.050 0.005 0.000 0.724 6 N CB -1.364 37.126 38.487 0.005 0.000 1.090 6 N HN -0.288 7.912 8.380 0.006 0.183 0.558 7 I N -1.534 119.039 120.570 0.005 0.000 2.493 7 I HA 0.044 nan 4.170 nan 0.000 0.298 7 I C -1.033 175.086 176.117 0.004 0.000 0.998 7 I CA -1.293 60.010 61.300 0.005 0.000 1.137 7 I CB 1.886 39.889 38.000 0.006 0.000 1.310 7 I HN -0.542 7.643 8.210 0.005 0.028 0.445 8 K N 4.017 124.419 120.400 0.004 0.000 2.491 8 K HA -0.156 nan 4.320 nan 0.000 0.279 8 K C 0.160 176.761 176.600 0.002 0.000 1.026 8 K CA 0.544 56.832 56.287 0.003 0.000 1.070 8 K CB 0.346 32.848 32.500 0.003 0.000 0.887 8 K HN 0.205 8.457 8.250 0.004 0.000 0.481 9 T N 5.773 120.327 114.554 0.001 0.000 2.866 9 T HA -0.120 nan 4.350 nan 0.000 0.293 9 T C 0.692 175.391 174.700 -0.002 0.000 1.005 9 T CA 2.009 64.108 62.100 -0.001 0.000 1.162 9 T CB -0.143 68.724 68.868 -0.002 0.000 0.968 9 T HN 0.155 8.396 8.240 0.001 0.000 0.530 10 G N 6.863 115.660 108.800 -0.004 0.000 2.176 10 G HA2 -0.342 nan 3.960 nan 0.000 0.253 10 G HA3 -0.342 nan 3.960 nan 0.000 0.253 10 G C 1.199 176.097 174.900 -0.004 0.000 0.979 10 G CA 0.798 45.894 45.100 -0.006 0.000 0.641 10 G HN 0.325 8.697 8.290 -0.004 -0.084 0.530 11 T N 4.538 119.092 114.554 -0.000 0.000 2.759 11 T HA -0.290 nan 4.350 nan 0.000 0.269 11 T C 0.824 175.527 174.700 0.005 0.000 1.042 11 T CA 3.936 66.038 62.100 0.003 0.000 1.140 11 T CB -0.149 68.722 68.868 0.005 0.000 0.864 11 T HN -0.251 7.976 8.240 0.000 0.014 0.455 12 T N 1.021 115.577 114.554 0.004 0.000 3.088 12 T HA 0.130 nan 4.350 nan 0.000 0.259 12 T C 0.066 174.765 174.700 -0.003 0.000 1.122 12 T CA 0.353 62.457 62.100 0.006 0.000 1.095 12 T CB 0.129 69.001 68.868 0.008 0.000 0.930 12 T HN -0.621 7.813 8.240 0.002 -0.193 0.508 13 D N 2.103 122.496 120.400 -0.012 0.000 2.341 13 D HA 0.062 nan 4.640 nan 0.000 0.245 13 D C -0.530 175.745 176.300 -0.041 0.000 1.106 13 D CA 0.615 54.597 54.000 -0.029 0.000 0.905 13 D CB 1.174 41.957 40.800 -0.028 0.000 1.202 13 D HN -0.651 7.550 8.370 -0.009 0.163 0.426 14 I N -1.390 119.132 120.570 -0.080 0.000 2.677 14 I HA 0.033 nan 4.170 nan 0.000 0.305 14 I C 0.536 176.609 176.117 -0.074 0.000 0.988 14 I CA -0.195 61.034 61.300 -0.118 0.000 1.260 14 I CB 1.038 38.874 38.000 -0.273 0.000 1.410 14 I HN -0.339 7.819 8.210 -0.087 0.000 0.523 15 G N 3.730 112.500 108.800 -0.050 0.000 2.192 15 G HA2 -0.242 nan 3.960 nan 0.000 0.193 15 G HA3 -0.242 nan 3.960 nan 0.000 0.193 15 G C -0.821 174.078 174.900 -0.002 0.000 0.999 15 G CA -0.335 44.754 45.100 -0.019 0.000 0.659 15 G HN 0.569 9.203 8.290 -0.049 -0.374 0.503 16 S N 1.899 117.598 115.700 -0.002 0.000 2.531 16 S HA -0.077 nan 4.470 nan 0.000 0.279 16 S C 0.594 175.202 174.600 0.014 0.000 1.305 16 S CA 0.254 58.458 58.200 0.006 0.000 1.058 16 S CB 0.148 63.351 63.200 0.005 0.000 0.899 16 S HN -0.535 7.716 8.310 -0.009 0.054 0.493 17 N N 3.006 121.715 118.700 0.015 0.000 2.725 17 N HA -0.372 nan 4.740 nan 0.000 0.251 17 N C -1.649 173.875 175.510 0.024 0.000 1.031 17 N CA 0.743 53.803 53.050 0.018 0.000 0.720 17 N CB -0.376 38.122 38.487 0.017 0.000 0.930 17 N HN 0.587 8.974 8.380 0.012 0.000 0.543 18 T N -0.050 114.520 114.554 0.027 0.000 2.921 18 T HA 0.189 nan 4.350 nan 0.000 0.297 18 T C -0.573 174.149 174.700 0.038 0.000 1.013 18 T CA -0.310 61.812 62.100 0.036 0.000 0.990 18 T CB 2.838 71.731 68.868 0.043 0.000 1.023 18 T HN -0.375 7.878 8.240 0.023 0.000 0.447 19 T N 6.575 121.153 114.554 0.041 0.000 2.737 19 T HA 0.100 nan 4.350 nan 0.000 0.296 19 T C -0.541 174.192 174.700 0.056 0.000 0.922 19 T CA 0.161 62.285 62.100 0.040 0.000 1.079 19 T CB 0.119 69.007 68.868 0.033 0.000 0.892 19 T HN 0.218 8.483 8.240 0.042 0.000 0.514 20 V N 5.834 125.780 119.914 0.055 0.000 2.439 20 V HA 0.092 nan 4.120 nan 0.000 0.282 20 V C -0.525 175.611 176.094 0.069 0.000 1.039 20 V CA -0.950 61.393 62.300 0.072 0.000 0.913 20 V CB 0.505 32.361 31.823 0.055 0.000 0.983 20 V HN 0.353 8.569 8.190 0.043 0.000 0.460 21 K N 7.015 127.484 120.400 0.114 0.000 2.213 21 K HA 0.492 nan 4.320 nan 0.000 0.270 21 K C -0.832 175.813 176.600 0.075 0.000 1.002 21 K CA -1.986 54.363 56.287 0.105 0.000 0.868 21 K CB 0.493 33.076 32.500 0.139 0.000 1.093 21 K HN -0.043 8.311 8.250 0.173 0.000 0.454 22 T N -2.715 111.782 114.554 -0.096 0.000 2.926 22 T HA 0.740 nan 4.350 nan 0.000 0.289 22 T C -0.947 173.340 174.700 -0.689 0.000 1.054 22 T CA -2.859 58.987 62.100 -0.424 0.000 1.015 22 T CB 3.104 71.796 68.868 -0.293 0.000 1.167 22 T HN 0.216 8.421 8.240 -0.059 0.000 0.526 23 G N -1.748 106.299 108.800 -1.256 0.000 2.632 23 G HA2 0.063 nan 3.960 nan 0.000 0.292 23 G HA3 0.063 nan 3.960 nan 0.000 0.292 23 G C -3.459 171.086 174.900 -0.592 0.000 1.465 23 G CA 0.614 45.113 45.100 -1.001 0.000 0.824 23 G HN -0.255 7.147 8.290 -1.479 0.000 0.509 24 D N 0.433 120.763 120.400 -0.118 0.000 2.481 24 D HA 0.795 nan 4.640 nan 0.000 0.244 24 D C -1.120 175.260 176.300 0.132 0.000 1.057 24 D CA -0.517 53.526 54.000 0.072 0.000 0.848 24 D CB 3.339 44.200 40.800 0.102 0.000 1.388 24 D HN 0.023 8.351 8.370 -0.070 0.000 0.475 25 L N 4.897 126.219 121.223 0.164 0.000 2.415 25 L HA 0.333 nan 4.340 nan 0.000 0.268 25 L C -1.865 175.088 176.870 0.137 0.000 0.984 25 L CA -0.972 53.985 54.840 0.195 0.000 0.853 25 L CB 1.793 44.045 42.059 0.322 0.000 1.215 25 L HN 0.440 8.760 8.230 0.149 0.000 0.419 26 V N 4.773 124.746 119.914 0.098 0.000 2.483 26 V HA 0.547 nan 4.120 nan 0.000 0.295 26 V C -0.384 175.746 176.094 0.060 0.000 1.035 26 V CA -0.632 61.702 62.300 0.057 0.000 0.896 26 V CB 1.742 33.627 31.823 0.104 0.000 0.986 26 V HN 0.058 8.310 8.190 0.103 0.000 0.447 27 T N 7.691 122.258 114.554 0.021 0.000 2.952 27 T HA 0.342 nan 4.350 nan 0.000 0.305 27 T C -2.738 172.024 174.700 0.103 0.000 1.064 27 T CA -0.336 61.786 62.100 0.037 0.000 1.008 27 T CB 2.956 71.802 68.868 -0.036 0.000 1.078 27 T HN 0.640 8.846 8.240 -0.058 0.000 0.459 28 Y N 5.185 125.504 120.300 0.031 0.000 2.328 28 Y HA 0.387 nan 4.550 nan 0.000 0.333 28 Y C -1.921 173.991 175.900 0.019 0.000 0.958 28 Y CA -2.057 56.081 58.100 0.063 0.000 1.167 28 Y CB 1.978 40.501 38.460 0.104 0.000 1.151 28 Y HN 0.231 8.630 8.280 0.197 0.000 0.470 29 D N 9.536 129.587 120.400 -0.583 0.000 2.411 29 D HA 0.127 nan 4.640 nan 0.000 0.225 29 D C -0.073 175.722 176.300 -0.841 0.000 1.156 29 D CA -1.447 52.255 54.000 -0.497 0.000 0.874 29 D CB 0.745 41.372 40.800 -0.288 0.000 1.034 29 D HN 0.184 8.271 8.370 -0.472 0.000 0.502 30 K N 7.490 127.528 120.400 -0.602 0.000 2.057 30 K HA -0.303 nan 4.320 nan 0.000 0.207 30 K C 1.356 177.861 176.600 -0.159 0.000 1.049 30 K CA 2.309 58.399 56.287 -0.329 0.000 0.931 30 K CB 0.105 32.609 32.500 0.006 0.000 0.714 30 K HN 0.205 8.241 8.250 -0.357 0.000 0.440 31 E N -1.631 118.494 120.200 -0.125 0.000 2.058 31 E HA -0.199 nan 4.350 nan 0.000 0.194 31 E C 1.746 178.302 176.600 -0.074 0.000 0.997 31 E CA 2.209 58.565 56.400 -0.073 0.000 0.801 31 E CB -0.198 29.466 29.700 -0.059 0.000 0.746 31 E HN -0.075 8.258 8.360 -0.133 -0.054 0.450 32 N N -3.701 114.940 118.700 -0.098 0.000 2.412 32 N HA 0.014 nan 4.740 nan 0.000 0.184 32 N C 0.285 175.768 175.510 -0.046 0.000 1.101 32 N CA -0.077 52.938 53.050 -0.058 0.000 0.881 32 N CB 0.705 39.171 38.487 -0.034 0.000 0.969 32 N HN -0.595 7.989 8.380 -0.134 -0.284 0.459 33 G N 0.070 108.797 108.800 -0.122 0.000 2.350 33 G HA2 -0.498 nan 3.960 nan 0.000 0.298 33 G HA3 -0.498 nan 3.960 nan 0.000 0.298 33 G C -2.054 172.882 174.900 0.059 0.000 1.037 33 G CA 0.754 45.840 45.100 -0.022 0.000 1.074 33 G HN -0.139 7.856 8.290 -0.213 0.167 0.511 34 M N -0.495 119.059 119.600 -0.077 0.000 2.151 34 M HA 0.324 nan 4.480 nan 0.000 0.290 34 M C -1.988 174.381 176.300 0.116 0.000 0.965 34 M CA -0.730 54.622 55.300 0.087 0.000 0.930 34 M CB 3.410 36.059 32.600 0.082 0.000 1.560 34 M HN -0.306 7.775 8.290 -0.349 0.000 0.438 35 H N 5.693 124.895 119.070 0.220 0.000 2.782 35 H HA 0.272 nan 4.556 nan 0.000 0.285 35 H C -1.563 173.806 175.328 0.069 0.000 1.093 35 H CA -0.870 55.327 56.048 0.248 0.000 1.410 35 H CB 1.448 31.332 29.762 0.204 0.000 1.439 35 H HN 0.683 9.201 8.280 0.396 0.000 0.469 36 K N 8.012 128.194 120.400 -0.363 0.000 2.235 36 K HA 0.323 nan 4.320 nan 0.000 0.266 36 K C -2.012 174.346 176.600 -0.402 0.000 0.980 36 K CA -1.470 54.524 56.287 -0.489 0.000 0.849 36 K CB 1.813 33.910 32.500 -0.672 0.000 1.098 36 K HN 0.733 8.859 8.250 -0.206 0.000 0.445 37 K N 4.014 124.261 120.400 -0.254 0.000 2.541 37 K HA 0.540 nan 4.320 nan 0.000 0.250 37 K C -2.351 174.252 176.600 0.005 0.000 0.950 37 K CA -1.232 54.978 56.287 -0.129 0.000 0.805 37 K CB 2.971 35.378 32.500 -0.154 0.000 1.166 37 K HN -0.193 7.969 8.250 -0.147 0.000 0.430 38 V N 6.866 126.807 119.914 0.045 0.000 2.398 38 V HA 0.649 nan 4.120 nan 0.000 0.286 38 V C -1.993 174.178 176.094 0.129 0.000 1.026 38 V CA -0.849 61.479 62.300 0.046 0.000 0.868 38 V CB 1.601 33.358 31.823 -0.111 0.000 0.982 38 V HN 0.542 8.767 8.190 0.058 0.000 0.443 39 F N 9.958 129.891 119.950 -0.027 0.000 2.460 39 F HA 0.700 nan 4.527 nan 0.000 0.341 39 F C -2.639 173.146 175.800 -0.025 0.000 1.130 39 F CA -2.507 55.457 58.000 -0.060 0.000 0.962 39 F CB 3.057 42.007 39.000 -0.084 0.000 1.171 39 F HN 0.688 9.096 8.300 0.181 0.000 0.436 40 Y N 4.557 124.435 120.300 -0.702 0.000 2.528 40 Y HA 0.774 nan 4.550 nan 0.000 0.335 40 Y C -2.224 173.221 175.900 -0.759 0.000 1.093 40 Y CA -3.310 54.412 58.100 -0.630 0.000 1.134 40 Y CB 2.407 40.597 38.460 -0.450 0.000 1.253 40 Y HN 0.420 8.228 8.280 -0.787 0.000 0.478 41 S N -0.728 114.760 115.700 -0.353 0.000 2.668 41 S HA 0.412 nan 4.470 nan 0.000 0.277 41 S C -1.898 172.592 174.600 -0.183 0.000 1.170 41 S CA -0.432 57.622 58.200 -0.242 0.000 0.994 41 S CB 2.530 65.612 63.200 -0.196 0.000 1.051 41 S HN 0.104 8.223 8.310 -0.318 0.000 0.484 42 F N 5.084 125.052 119.950 0.029 0.000 2.415 42 F HA 0.539 nan 4.527 nan 0.000 0.348 42 F C -1.004 174.837 175.800 0.068 0.000 1.119 42 F CA -0.234 57.801 58.000 0.058 0.000 1.069 42 F CB 2.114 41.148 39.000 0.057 0.000 1.124 42 F HN 0.718 9.207 8.300 0.316 0.000 0.472 43 I N 5.346 126.065 120.570 0.247 0.000 2.411 43 I HA 0.155 nan 4.170 nan 0.000 0.284 43 I C -2.002 174.231 176.117 0.193 0.000 1.012 43 I CA -0.611 60.788 61.300 0.165 0.000 1.119 43 I CB 2.486 40.533 38.000 0.079 0.000 1.261 43 I HN 0.692 8.942 8.210 0.250 0.111 0.448 44 D N 7.644 128.146 120.400 0.170 0.000 2.590 44 D HA 0.043 nan 4.640 nan 0.000 0.280 44 D C -1.598 174.769 176.300 0.111 0.000 1.197 44 D CA -2.434 51.660 54.000 0.157 0.000 0.967 44 D CB 0.038 40.929 40.800 0.151 0.000 0.987 44 D HN 0.262 8.722 8.370 0.150 0.000 0.508 45 D N 2.391 122.855 120.400 0.107 0.000 2.358 45 D HA -0.104 nan 4.640 nan 0.000 0.258 45 D C 0.590 176.955 176.300 0.108 0.000 1.223 45 D CA -0.065 53.987 54.000 0.087 0.000 0.886 45 D CB 0.878 41.715 40.800 0.061 0.000 1.120 45 D HN -0.400 8.039 8.370 0.116 0.000 0.482 46 K N 5.440 125.886 120.400 0.076 0.000 2.362 46 K HA -0.214 nan 4.320 nan 0.000 0.200 46 K C 1.026 177.664 176.600 0.063 0.000 1.046 46 K CA 1.290 57.615 56.287 0.063 0.000 0.952 46 K CB -0.275 32.251 32.500 0.043 0.000 0.753 46 K HN 0.328 8.616 8.250 0.063 0.000 0.466 47 N N -2.670 116.076 118.700 0.076 0.000 2.322 47 N HA 0.003 nan 4.740 nan 0.000 0.194 47 N C -0.931 174.649 175.510 0.117 0.000 1.126 47 N CA 0.375 53.469 53.050 0.072 0.000 0.845 47 N CB 0.377 38.899 38.487 0.059 0.000 0.976 47 N HN -0.605 8.032 8.380 0.077 -0.210 0.475 48 H N 1.061 120.138 119.070 0.011 0.000 2.529 48 H HA 0.270 nan 4.556 nan 0.000 0.348 48 H C -0.147 175.182 175.328 0.001 0.000 1.152 48 H CA -1.050 55.003 56.048 0.008 0.000 1.202 48 H CB 2.534 32.306 29.762 0.016 0.000 1.562 48 H HN -0.422 7.772 8.280 0.180 0.195 0.515 49 N N 4.150 122.590 118.700 -0.433 0.000 2.521 49 N HA -0.178 nan 4.740 nan 0.000 0.188 49 N C -0.540 174.836 175.510 -0.224 0.000 1.146 49 N CA 0.949 53.835 53.050 -0.272 0.000 0.893 49 N CB -0.012 38.330 38.487 -0.242 0.000 0.975 49 N HN 0.408 8.345 8.380 -0.738 0.000 0.451 50 K N -1.807 118.462 120.400 -0.219 0.000 2.532 50 K HA 0.121 nan 4.320 nan 0.000 0.265 50 K C -1.567 175.099 176.600 0.110 0.000 0.948 50 K CA -0.802 55.446 56.287 -0.065 0.000 0.842 50 K CB 3.817 36.261 32.500 -0.093 0.000 1.392 50 K HN -0.753 7.216 8.250 -0.367 0.061 0.436 51 K N 0.880 121.294 120.400 0.024 0.000 2.202 51 K HA 0.165 nan 4.320 nan 0.000 0.264 51 K C -0.854 175.866 176.600 0.201 0.000 1.010 51 K CA 0.491 56.856 56.287 0.130 0.000 0.940 51 K CB 1.174 33.716 32.500 0.069 0.000 0.983 51 K HN 0.072 8.265 8.250 -0.095 0.000 0.475 52 L N -0.910 120.515 121.223 0.337 0.000 2.370 52 L HA 0.852 nan 4.340 nan 0.000 0.266 52 L C -1.933 175.127 176.870 0.316 0.000 1.002 52 L CA -1.406 53.615 54.840 0.301 0.000 0.818 52 L CB 3.644 45.789 42.059 0.143 0.000 1.325 52 L HN 0.114 8.553 8.230 0.349 0.000 0.418 53 L N 3.150 124.475 121.223 0.171 0.000 2.439 53 L HA 0.649 nan 4.340 nan 0.000 0.270 53 L C -2.563 174.217 176.870 -0.149 0.000 0.972 53 L CA -0.740 53.935 54.840 -0.275 0.000 0.836 53 L CB 3.439 45.096 42.059 -0.670 0.000 1.255 53 L HN 0.230 8.607 8.230 0.246 0.000 0.404 54 V N 8.194 128.004 119.914 -0.173 0.000 2.328 54 V HA 0.547 nan 4.120 nan 0.000 0.278 54 V C -0.880 175.157 176.094 -0.095 0.000 1.021 54 V CA -1.230 61.029 62.300 -0.068 0.000 0.838 54 V CB 0.371 32.180 31.823 -0.023 0.000 0.999 54 V HN 0.791 8.837 8.190 -0.240 0.000 0.447 55 I N 8.456 129.006 120.570 -0.034 0.000 2.336 55 I HA 0.420 nan 4.170 nan 0.000 0.292 55 I C -1.297 174.860 176.117 0.067 0.000 0.991 55 I CA -0.683 60.602 61.300 -0.025 0.000 1.227 55 I CB 1.417 39.394 38.000 -0.037 0.000 1.366 55 I HN 0.917 9.133 8.210 0.011 0.000 0.466 56 R N 7.064 127.617 120.500 0.090 0.000 2.310 56 R HA 0.570 nan 4.340 nan 0.000 0.324 56 R C -1.035 175.314 176.300 0.082 0.000 0.955 56 R CA -1.479 54.691 56.100 0.117 0.000 0.830 56 R CB 1.994 32.418 30.300 0.207 0.000 1.154 56 R HN 0.962 9.166 8.270 0.069 0.107 0.458 57 T N 4.440 119.022 114.554 0.047 0.000 2.738 57 T HA 0.609 nan 4.350 nan 0.000 0.298 57 T C -0.584 174.069 174.700 -0.078 0.000 0.962 57 T CA -1.265 60.881 62.100 0.076 0.000 0.972 57 T CB -0.325 68.642 68.868 0.165 0.000 0.928 57 T HN 0.059 8.320 8.240 0.036 0.000 0.474 58 K N 6.274 126.660 120.400 -0.023 0.000 1.841 58 K HA 0.590 nan 4.320 nan 0.000 0.259 58 K C 0.165 176.731 176.600 -0.056 0.000 0.999 58 K CA -1.442 54.760 56.287 -0.141 0.000 1.053 58 K CB 2.753 35.166 32.500 -0.146 0.000 2.249 58 K HN 0.718 9.000 8.250 0.055 0.000 0.894 59 G N -1.137 107.603 108.800 -0.100 0.000 2.615 59 G HA2 -0.335 nan 3.960 nan 0.000 0.218 59 G HA3 -0.335 nan 3.960 nan 0.000 0.218 59 G C -1.865 173.029 174.900 -0.011 0.000 1.339 59 G CA -0.326 44.745 45.100 -0.050 0.000 0.884 59 G HN 0.077 8.295 8.290 -0.121 0.000 0.559 60 T N -0.138 114.480 114.554 0.108 0.000 3.105 60 T HA 0.437 nan 4.350 nan 0.000 0.321 60 T C -1.276 173.519 174.700 0.158 0.000 1.135 60 T CA -0.760 61.364 62.100 0.041 0.000 1.053 60 T CB 2.116 70.972 68.868 -0.021 0.000 1.133 60 T HN 0.100 8.361 8.240 0.198 0.098 0.463 61 I N 7.220 127.878 120.570 0.148 0.000 2.312 61 I HA 0.491 nan 4.170 nan 0.000 0.291 61 I C -1.149 175.111 176.117 0.238 0.000 1.031 61 I CA -1.127 60.330 61.300 0.261 0.000 1.293 61 I CB 0.955 39.187 38.000 0.386 0.000 1.403 61 I HN 0.557 8.791 8.210 0.041 0.000 0.484 62 A N 8.262 131.219 122.820 0.229 0.000 2.483 62 A HA 0.049 nan 4.320 nan 0.000 0.238 62 A C 0.733 178.488 177.584 0.284 0.000 1.070 62 A CA 0.496 52.657 52.037 0.206 0.000 0.770 62 A CB 0.398 19.502 19.000 0.174 0.000 1.008 62 A HN 0.303 8.589 8.150 0.226 0.000 0.497 63 G N -0.156 108.809 108.800 0.275 0.000 2.434 63 G HA2 -0.220 nan 3.960 nan 0.000 0.214 63 G HA3 -0.220 nan 3.960 nan 0.000 0.214 63 G C -0.079 174.960 174.900 0.231 0.000 1.202 63 G CA 0.723 46.031 45.100 0.346 0.000 0.788 63 G HN 0.050 8.410 8.290 0.207 0.054 0.539 64 Q N -3.871 116.036 119.800 0.178 0.000 2.479 64 Q HA -0.510 nan 4.340 nan 0.000 0.282 64 Q C -1.047 175.015 176.000 0.103 0.000 1.279 64 Q CA 0.215 56.082 55.803 0.107 0.000 0.815 64 Q CB -2.317 26.447 28.738 0.044 0.000 1.204 64 Q HN -0.457 7.920 8.270 0.177 0.000 0.444 65 Y N -0.190 120.118 120.300 0.015 0.000 2.680 65 Y HA -0.237 nan 4.550 nan 0.000 0.356 65 Y C -1.953 173.910 175.900 -0.062 0.000 1.122 65 Y CA 0.709 58.791 58.100 -0.030 0.000 1.509 65 Y CB -0.263 38.172 38.460 -0.042 0.000 1.245 65 Y HN -0.467 7.991 8.280 0.296 0.000 0.513 66 R N 7.717 128.086 120.500 -0.219 0.000 2.628 66 R HA 0.429 nan 4.340 nan 0.000 0.288 66 R C -2.942 173.236 176.300 -0.203 0.000 0.980 66 R CA -1.640 54.355 56.100 -0.175 0.000 0.891 66 R CB 3.810 34.066 30.300 -0.073 0.000 1.188 66 R HN 0.209 8.348 8.270 -0.218 0.000 0.450 67 V N 4.249 124.060 119.914 -0.171 0.000 2.338 67 V HA 0.344 nan 4.120 nan 0.000 0.255 67 V C -0.609 175.498 176.094 0.022 0.000 1.082 67 V CA -1.491 60.740 62.300 -0.116 0.000 0.951 67 V CB -1.436 30.367 31.823 -0.033 0.000 1.102 67 V HN 0.301 8.412 8.190 -0.131 0.000 0.489 68 Y N 6.834 127.082 120.300 -0.085 0.000 2.206 68 Y HA 0.037 nan 4.550 nan 0.000 0.292 68 Y C -0.310 175.601 175.900 0.019 0.000 1.123 68 Y CA -0.377 57.691 58.100 -0.053 0.000 1.142 68 Y CB -0.134 38.260 38.460 -0.109 0.000 1.006 68 Y HN -0.092 8.497 8.280 0.515 0.000 0.518 69 S N 0.763 115.828 115.700 -1.059 0.000 2.508 69 S HA 0.019 nan 4.470 nan 0.000 0.284 69 S C -0.881 173.569 174.600 -0.249 0.000 1.192 69 S CA -0.932 56.875 58.200 -0.656 0.000 1.070 69 S CB 1.736 64.426 63.200 -0.851 0.000 1.004 69 S HN -0.677 6.635 8.310 -1.663 0.000 0.493 70 E N 4.910 125.040 120.200 -0.117 0.000 2.283 70 E HA 0.090 nan 4.350 nan 0.000 0.258 70 E C -1.680 174.911 176.600 -0.015 0.000 0.893 70 E CA -0.048 56.332 56.400 -0.034 0.000 0.798 70 E CB 2.141 31.834 29.700 -0.013 0.000 1.242 70 E HN 0.340 8.633 8.360 -0.112 0.000 0.414 71 E N 7.364 127.568 120.200 0.007 0.000 2.651 71 E HA 0.162 nan 4.350 nan 0.000 0.213 71 E C -1.273 175.344 176.600 0.029 0.000 1.028 71 E CA -1.731 54.681 56.400 0.020 0.000 1.183 71 E CB 0.413 30.132 29.700 0.032 0.000 1.188 71 E HN -0.113 8.257 8.360 0.017 0.000 0.444 72 G N -1.230 107.584 108.800 0.023 0.000 2.757 72 G HA2 -0.252 nan 3.960 nan 0.000 0.638 72 G HA3 -0.252 nan 3.960 nan 0.000 0.638 72 G C -0.354 174.566 174.900 0.033 0.000 1.344 72 G CA -0.601 44.513 45.100 0.022 0.000 0.855 72 G HN -0.546 7.682 8.290 0.016 0.072 0.537 73 A N -1.136 121.698 122.820 0.023 0.000 2.248 73 A HA -0.051 nan 4.320 nan 0.000 0.210 73 A C -0.202 177.425 177.584 0.070 0.000 1.174 73 A CA 1.668 53.722 52.037 0.028 0.000 0.750 73 A CB -0.228 18.761 19.000 -0.019 0.000 0.780 73 A HN 0.420 8.576 8.150 0.011 0.000 0.478 74 N N -2.655 116.099 118.700 0.090 0.000 2.197 74 N HA -0.127 nan 4.740 nan 0.000 0.184 74 N C -0.971 174.686 175.510 0.244 0.000 1.030 74 N CA 2.890 56.029 53.050 0.149 0.000 0.851 74 N CB 0.389 38.940 38.487 0.107 0.000 1.003 74 N HN 0.109 8.427 8.380 0.068 0.103 0.430 75 K N -2.938 117.569 120.400 0.179 0.000 2.400 75 K HA 0.731 nan 4.320 nan 0.000 0.246 75 K C -2.069 174.603 176.600 0.120 0.000 0.995 75 K CA -1.710 54.697 56.287 0.199 0.000 0.840 75 K CB 3.505 36.111 32.500 0.178 0.000 1.293 75 K HN -0.751 7.573 8.250 0.122 0.000 0.445 76 S N -1.894 113.880 115.700 0.125 0.000 2.558 76 S HA 0.471 nan 4.470 nan 0.000 0.277 76 S C -1.903 172.862 174.600 0.274 0.000 1.143 76 S CA -0.372 57.907 58.200 0.130 0.000 0.865 76 S CB 3.257 66.523 63.200 0.109 0.000 1.102 76 S HN -0.096 8.314 8.310 0.166 0.000 0.454 77 G N 0.992 109.856 108.800 0.107 0.000 2.473 77 G HA2 0.826 nan 3.960 nan 0.000 0.321 77 G HA3 0.826 nan 3.960 nan 0.000 0.321 77 G C -2.280 172.705 174.900 0.142 0.000 1.200 77 G CA -1.368 43.841 45.100 0.181 0.000 0.963 77 G HN 0.131 8.239 8.290 -0.113 0.115 0.483 78 L N 0.202 121.545 121.223 0.200 0.000 2.441 78 L HA 0.332 nan 4.340 nan 0.000 0.270 78 L C -2.571 174.387 176.870 0.147 0.000 0.973 78 L CA -0.133 54.582 54.840 -0.209 0.000 0.842 78 L CB 4.015 45.476 42.059 -0.997 0.000 1.239 78 L HN 0.277 8.682 8.230 0.436 0.086 0.406 79 A N 7.099 129.941 122.820 0.037 0.000 2.276 79 A HA 0.724 nan 4.320 nan 0.000 0.300 79 A C -2.037 175.545 177.584 -0.004 0.000 1.235 79 A CA -1.075 50.957 52.037 -0.008 0.000 0.867 79 A CB 1.216 19.966 19.000 -0.418 0.000 1.137 79 A HN 1.034 9.190 8.150 0.009 0.000 0.527 80 W N 0.010 121.242 121.300 -0.113 0.000 3.022 80 W HA 0.597 nan 4.660 nan 0.000 0.335 80 W C -3.212 173.297 176.519 -0.017 0.000 1.133 80 W CA -3.719 53.566 57.345 -0.100 0.000 1.219 80 W CB 1.547 30.867 29.460 -0.234 0.000 1.409 80 W HN 0.102 8.240 8.180 -0.069 0.000 0.507 81 P HA 0.173 nan 4.420 nan 0.000 0.276 81 P C -1.374 175.743 177.300 -0.305 0.000 1.264 81 P CA -0.173 62.772 63.100 -0.258 0.000 0.769 81 P CB 0.032 31.571 31.700 -0.268 0.000 0.840 82 S N 4.672 120.013 115.700 -0.598 0.000 2.503 82 S HA 0.018 nan 4.470 nan 0.000 0.217 82 S C -0.964 173.600 174.600 -0.061 0.000 0.999 82 S CA 0.383 58.318 58.200 -0.442 0.000 0.914 82 S CB 1.010 63.801 63.200 -0.681 0.000 0.782 82 S HN 0.554 8.495 8.310 -0.615 0.000 0.520 83 A N -0.396 122.281 122.820 -0.239 0.000 2.589 83 A HA 0.689 nan 4.320 nan 0.000 0.296 83 A C -2.781 174.595 177.584 -0.347 0.000 1.062 83 A CA 0.386 52.340 52.037 -0.138 0.000 0.686 83 A CB 2.628 21.605 19.000 -0.038 0.000 1.282 83 A HN -0.623 7.250 8.150 -0.401 0.036 0.404 84 F N -0.335 119.647 119.950 0.053 0.000 2.540 84 F HA 0.749 nan 4.527 nan 0.000 0.317 84 F C -1.463 174.375 175.800 0.062 0.000 1.104 84 F CA -1.251 56.777 58.000 0.046 0.000 0.913 84 F CB 4.138 43.121 39.000 -0.028 0.000 1.170 84 F HN 0.382 8.799 8.300 0.196 0.000 0.450 85 K N 0.431 120.990 120.400 0.265 0.000 2.477 85 K HA 0.845 nan 4.320 nan 0.000 0.255 85 K C -1.852 174.849 176.600 0.169 0.000 0.952 85 K CA -1.119 55.288 56.287 0.200 0.000 0.826 85 K CB 4.332 36.908 32.500 0.127 0.000 1.331 85 K HN 0.689 9.103 8.250 0.274 0.000 0.437 86 V N 2.007 122.041 119.914 0.199 0.000 2.612 86 V HA 0.492 nan 4.120 nan 0.000 0.301 86 V C -1.816 174.432 176.094 0.256 0.000 1.059 86 V CA -0.320 62.069 62.300 0.148 0.000 0.886 86 V CB 2.518 34.448 31.823 0.179 0.000 1.007 86 V HN 0.214 8.547 8.190 0.239 0.000 0.426 87 Q N 5.538 125.464 119.800 0.209 0.000 2.377 87 Q HA 0.976 nan 4.340 nan 0.000 0.271 87 Q C -1.762 174.356 176.000 0.196 0.000 1.077 87 Q CA -1.762 54.140 55.803 0.164 0.000 0.820 87 Q CB 4.503 33.301 28.738 0.101 0.000 1.347 87 Q HN 0.525 8.920 8.270 0.209 0.000 0.444 88 L N 1.004 122.320 121.223 0.155 0.000 2.386 88 L HA 0.690 nan 4.340 nan 0.000 0.271 88 L C -2.179 174.751 176.870 0.099 0.000 0.993 88 L CA -0.200 54.733 54.840 0.154 0.000 0.819 88 L CB 3.205 45.374 42.059 0.183 0.000 1.294 88 L HN 0.849 9.140 8.230 0.101 0.000 0.414 89 Q N 1.828 121.689 119.800 0.101 0.000 2.275 89 Q HA 0.576 nan 4.340 nan 0.000 0.258 89 Q C -1.816 174.233 176.000 0.081 0.000 0.960 89 Q CA -0.597 55.252 55.803 0.077 0.000 0.801 89 Q CB 4.067 32.846 28.738 0.067 0.000 1.302 89 Q HN 0.525 8.865 8.270 0.118 0.000 0.433 90 L N 7.175 128.443 121.223 0.076 0.000 2.290 90 L HA 0.380 nan 4.340 nan 0.000 0.284 90 L C -1.916 174.993 176.870 0.065 0.000 1.078 90 L CA -2.552 52.337 54.840 0.081 0.000 0.815 90 L CB 0.158 42.270 42.059 0.090 0.000 1.162 90 L HN 0.820 8.988 8.230 0.071 0.105 0.435 91 P HA -0.010 nan 4.420 nan 0.000 0.267 91 P C 0.227 177.554 177.300 0.045 0.000 1.200 91 P CA -0.237 62.894 63.100 0.051 0.000 0.772 91 P CB 0.761 32.492 31.700 0.052 0.000 0.855 92 D N 1.768 122.189 120.400 0.035 0.000 2.228 92 D HA -0.315 nan 4.640 nan 0.000 0.203 92 D C 0.403 176.720 176.300 0.029 0.000 0.988 92 D CA 2.841 56.858 54.000 0.029 0.000 0.864 92 D CB -0.389 40.424 40.800 0.021 0.000 0.928 92 D HN 0.448 8.837 8.370 0.032 0.000 0.469 93 N N -4.492 114.226 118.700 0.031 0.000 2.457 93 N HA -0.197 nan 4.740 nan 0.000 0.180 93 N C 0.011 175.542 175.510 0.036 0.000 1.050 93 N CA 0.340 53.408 53.050 0.029 0.000 0.906 93 N CB -0.605 37.898 38.487 0.028 0.000 0.968 93 N HN -0.274 8.093 8.380 0.033 0.032 0.445 94 E N 0.703 120.932 120.200 0.048 0.000 2.413 94 E HA -0.059 nan 4.350 nan 0.000 0.263 94 E C 1.114 177.740 176.600 0.043 0.000 1.015 94 E CA 0.727 57.164 56.400 0.062 0.000 0.916 94 E CB 0.292 30.046 29.700 0.090 0.000 0.947 94 E HN -0.491 7.748 8.360 0.050 0.150 0.440 95 V N -4.528 115.404 119.914 0.030 0.000 3.608 95 V HA 0.130 nan 4.120 nan 0.000 0.269 95 V C -0.533 175.551 176.094 -0.015 0.000 1.245 95 V CA -0.195 62.104 62.300 -0.001 0.000 1.138 95 V CB -0.108 31.700 31.823 -0.025 0.000 0.841 95 V HN 0.334 8.548 8.190 0.040 0.000 0.451 96 A N 0.097 122.926 122.820 0.016 0.000 2.351 96 A HA 0.098 nan 4.320 nan 0.000 0.257 96 A C -1.417 176.201 177.584 0.058 0.000 1.087 96 A CA -0.269 51.782 52.037 0.023 0.000 0.798 96 A CB 1.175 20.273 19.000 0.163 0.000 1.033 96 A HN -0.628 7.511 8.150 0.056 0.045 0.488 97 Q N -2.134 117.699 119.800 0.055 0.000 2.451 97 Q HA 0.509 nan 4.340 nan 0.000 0.281 97 Q C -0.943 175.114 176.000 0.094 0.000 1.099 97 Q CA -2.401 53.442 55.803 0.066 0.000 0.806 97 Q CB 4.864 33.625 28.738 0.038 0.000 1.419 97 Q HN -0.040 8.253 8.270 0.037 0.000 0.427 98 I N 1.600 122.233 120.570 0.105 0.000 2.396 98 I HA -0.104 nan 4.170 nan 0.000 0.289 98 I C -0.444 175.742 176.117 0.114 0.000 1.056 98 I CA 0.695 62.078 61.300 0.138 0.000 1.365 98 I CB -0.308 37.795 38.000 0.171 0.000 1.407 98 I HN 0.281 8.420 8.210 0.093 0.127 0.509 99 S N 8.490 124.231 115.700 0.068 0.000 2.510 99 S HA 0.112 nan 4.470 nan 0.000 0.230 99 S C -0.629 173.862 174.600 -0.181 0.000 1.066 99 S CA 1.001 59.197 58.200 -0.007 0.000 0.941 99 S CB 1.797 65.008 63.200 0.019 0.000 0.829 99 S HN 0.569 8.930 8.310 0.085 0.000 0.530 100 D N -2.159 118.082 120.400 -0.265 0.000 2.626 100 D HA 0.296 nan 4.640 nan 0.000 0.278 100 D C -2.162 173.827 176.300 -0.517 0.000 1.211 100 D CA -0.382 53.247 54.000 -0.619 0.000 0.903 100 D CB 3.443 44.092 40.800 -0.251 0.000 1.408 100 D HN -0.779 7.538 8.370 -0.089 0.000 0.454 101 Y N -5.702 114.717 120.300 0.198 0.000 2.641 101 Y HA 0.669 nan 4.550 nan 0.000 0.333 101 Y C -2.524 173.636 175.900 0.433 0.000 1.174 101 Y CA -1.424 56.867 58.100 0.318 0.000 1.057 101 Y CB 2.127 40.692 38.460 0.174 0.000 1.322 101 Y HN -0.001 7.878 8.280 -0.667 0.000 0.457 102 Y N -0.444 120.231 120.300 0.624 0.000 2.474 102 Y HA 0.383 nan 4.550 nan 0.000 0.326 102 Y C -3.093 173.042 175.900 0.392 0.000 1.160 102 Y CA -2.139 56.224 58.100 0.439 0.000 1.056 102 Y CB 3.897 42.495 38.460 0.230 0.000 1.330 102 Y HN 0.537 9.370 8.280 0.922 0.000 0.447 103 P HA 0.378 nan 4.420 nan 0.000 0.276 103 P C -1.229 176.038 177.300 -0.055 0.000 1.261 103 P CA -0.309 62.347 63.100 -0.740 0.000 0.800 103 P CB 1.382 32.823 31.700 -0.431 0.000 1.066 104 R N -1.640 118.758 120.500 -0.170 0.000 2.943 104 R HA 0.210 nan 4.340 nan 0.000 0.246 104 R C -1.017 175.272 176.300 -0.020 0.000 1.201 104 R CA -1.129 54.971 56.100 0.000 0.000 1.056 104 R CB 1.895 32.242 30.300 0.080 0.000 1.243 104 R HN 0.162 8.196 8.270 -0.394 0.000 0.498 105 N N 0.558 119.248 118.700 -0.017 0.000 2.520 105 N HA 0.102 nan 4.740 nan 0.000 0.273 105 N C -0.191 175.323 175.510 0.005 0.000 1.155 105 N CA 0.312 53.354 53.050 -0.013 0.000 0.967 105 N CB 0.226 38.695 38.487 -0.030 0.000 1.092 105 N HN 0.090 8.457 8.380 -0.023 0.000 0.457 106 S N 1.052 116.759 115.700 0.012 0.000 2.578 106 S HA 0.124 nan 4.470 nan 0.000 0.301 106 S C -0.433 174.177 174.600 0.016 0.000 1.091 106 S CA -0.616 57.596 58.200 0.021 0.000 1.032 106 S CB 1.905 65.124 63.200 0.031 0.000 1.064 106 S HN 0.076 8.393 8.310 0.011 0.000 0.508 107 I N 2.513 123.093 120.570 0.017 0.000 2.452 107 I HA -0.091 nan 4.170 nan 0.000 0.287 107 I C -0.416 175.709 176.117 0.013 0.000 1.079 107 I CA 0.136 61.442 61.300 0.010 0.000 1.387 107 I CB 0.437 38.443 38.000 0.010 0.000 1.404 107 I HN 0.093 8.316 8.210 0.023 0.000 0.522 108 D N 7.402 127.805 120.400 0.005 0.000 2.329 108 D HA 0.185 nan 4.640 nan 0.000 0.246 108 D C -0.243 176.061 176.300 0.006 0.000 1.111 108 D CA 0.039 54.045 54.000 0.010 0.000 0.941 108 D CB 1.204 42.005 40.800 0.002 0.000 1.169 108 D HN 0.214 8.582 8.370 -0.003 0.000 0.441 109 T N -4.460 110.106 114.554 0.021 0.000 2.907 109 T HA 0.309 nan 4.350 nan 0.000 0.290 109 T C -1.626 173.100 174.700 0.044 0.000 1.066 109 T CA -1.498 60.617 62.100 0.025 0.000 1.012 109 T CB 2.471 71.360 68.868 0.035 0.000 1.184 109 T HN -0.164 8.096 8.240 0.034 0.000 0.522 110 K N -1.674 118.758 120.400 0.053 0.000 2.533 110 K HA 0.432 nan 4.320 nan 0.000 0.272 110 K C -1.435 175.236 176.600 0.119 0.000 0.985 110 K CA -1.034 55.315 56.287 0.103 0.000 0.876 110 K CB 2.625 35.152 32.500 0.045 0.000 1.452 110 K HN -0.083 8.192 8.250 0.042 0.000 0.439 111 E N 1.023 121.318 120.200 0.158 0.000 2.158 111 E HA 0.310 nan 4.350 nan 0.000 0.271 111 E C -1.909 174.806 176.600 0.190 0.000 0.911 111 E CA -0.913 55.572 56.400 0.142 0.000 0.767 111 E CB 2.784 32.540 29.700 0.093 0.000 1.120 111 E HN 0.478 8.852 8.360 0.203 0.108 0.405 112 Y N 5.911 126.243 120.300 0.053 0.000 2.409 112 Y HA 0.587 nan 4.550 nan 0.000 0.339 112 Y C -1.425 174.509 175.900 0.058 0.000 1.033 112 Y CA -0.882 57.253 58.100 0.058 0.000 1.094 112 Y CB 2.693 41.178 38.460 0.042 0.000 1.210 112 Y HN 0.210 8.637 8.280 0.246 0.000 0.456 113 M N 5.981 125.227 119.600 -0.589 0.000 2.274 113 M HA 0.405 nan 4.480 nan 0.000 0.272 113 M C -1.895 174.155 176.300 -0.417 0.000 1.053 113 M CA 0.020 55.108 55.300 -0.354 0.000 0.978 113 M CB 3.410 35.924 32.600 -0.143 0.000 1.836 113 M HN 0.561 8.276 8.290 -0.958 0.000 0.484 114 S N 3.697 119.272 115.700 -0.209 0.000 2.565 114 S HA 0.569 nan 4.470 nan 0.000 0.290 114 S C -0.345 174.192 174.600 -0.105 0.000 1.150 114 S CA -0.749 57.396 58.200 -0.092 0.000 1.058 114 S CB 1.631 64.920 63.200 0.148 0.000 1.032 114 S HN 0.208 8.462 8.310 -0.094 0.000 0.510 115 T N 5.101 119.552 114.554 -0.171 0.000 2.921 115 T HA 0.357 nan 4.350 nan 0.000 0.297 115 T C -1.987 172.646 174.700 -0.112 0.000 1.013 115 T CA -0.181 61.845 62.100 -0.123 0.000 0.990 115 T CB 2.409 71.201 68.868 -0.128 0.000 1.023 115 T HN 0.461 8.525 8.240 -0.293 0.000 0.447 116 L N 5.903 127.095 121.223 -0.052 0.000 2.406 116 L HA 0.696 nan 4.340 nan 0.000 0.270 116 L C -1.280 175.585 176.870 -0.008 0.000 0.982 116 L CA -0.616 54.224 54.840 -0.000 0.000 0.843 116 L CB 1.860 43.958 42.059 0.065 0.000 1.225 116 L HN 0.278 8.482 8.230 -0.043 0.000 0.412 117 T N 3.869 118.407 114.554 -0.027 0.000 2.907 117 T HA 0.526 nan 4.350 nan 0.000 0.292 117 T C -2.591 172.083 174.700 -0.043 0.000 1.043 117 T CA -1.498 60.519 62.100 -0.139 0.000 1.003 117 T CB 2.714 71.495 68.868 -0.146 0.000 1.084 117 T HN 0.075 8.308 8.240 -0.012 0.000 0.483 118 Y N -5.240 114.959 120.300 -0.169 0.000 2.480 118 Y HA 0.639 nan 4.550 nan 0.000 0.329 118 Y C -1.965 173.640 175.900 -0.492 0.000 1.127 118 Y CA -1.542 56.395 58.100 -0.272 0.000 1.037 118 Y CB 1.447 39.775 38.460 -0.220 0.000 1.320 118 Y HN 0.101 7.998 8.280 -0.639 0.000 0.446 119 G N -0.230 108.283 108.800 -0.479 0.000 2.798 119 G HA2 0.446 nan 3.960 nan 0.000 0.286 119 G HA3 0.446 nan 3.960 nan 0.000 0.286 119 G C -3.403 170.954 174.900 -0.905 0.000 1.389 119 G CA -1.367 43.299 45.100 -0.724 0.000 0.894 119 G HN -0.224 8.003 8.290 -0.311 -0.123 0.488 120 F N -3.368 116.614 119.950 0.053 0.000 2.613 120 F HA 0.679 nan 4.527 nan 0.000 0.310 120 F C -1.125 174.690 175.800 0.025 0.000 1.085 120 F CA -1.520 56.506 58.000 0.043 0.000 0.945 120 F CB 3.747 42.776 39.000 0.048 0.000 1.298 120 F HN 0.016 8.219 8.300 -0.161 0.000 0.455 121 N N -0.455 118.366 118.700 0.201 0.000 2.405 121 N HA 0.174 nan 4.740 nan 0.000 0.274 121 N C -2.323 173.240 175.510 0.088 0.000 1.170 121 N CA -0.621 52.497 53.050 0.114 0.000 0.848 121 N CB 3.496 42.022 38.487 0.065 0.000 1.629 121 N HN 0.418 8.928 8.380 0.217 0.000 0.481 122 G N -1.549 107.289 108.800 0.063 0.000 2.643 122 G HA2 0.362 nan 3.960 nan 0.000 0.305 122 G HA3 0.362 nan 3.960 nan 0.000 0.305 122 G C -1.806 173.113 174.900 0.032 0.000 1.387 122 G CA -0.179 44.948 45.100 0.044 0.000 0.982 122 G HN 0.205 8.531 8.290 0.060 0.000 0.501 123 N N 4.871 123.587 118.700 0.026 0.000 2.448 123 N HA 0.224 nan 4.740 nan 0.000 0.279 123 N C -1.253 174.266 175.510 0.015 0.000 1.025 123 N CA -0.347 52.715 53.050 0.020 0.000 0.898 123 N CB 3.069 41.567 38.487 0.019 0.000 1.303 123 N HN 0.358 8.645 8.380 0.027 0.109 0.495 124 V N 2.341 122.263 119.914 0.013 0.000 2.567 124 V HA 0.353 nan 4.120 nan 0.000 0.289 124 V C 0.020 176.119 176.094 0.009 0.000 1.049 124 V CA 0.030 62.337 62.300 0.010 0.000 0.969 124 V CB 0.525 32.353 31.823 0.009 0.000 0.995 124 V HN 0.329 8.527 8.190 0.013 0.000 0.471 125 T N 7.681 122.240 114.554 0.008 0.000 2.916 125 T HA 0.457 nan 4.350 nan 0.000 0.292 125 T C -1.060 173.644 174.700 0.006 0.000 1.064 125 T CA -1.337 60.767 62.100 0.007 0.000 1.011 125 T CB 2.572 71.445 68.868 0.007 0.000 1.152 125 T HN 0.322 8.481 8.240 0.008 0.086 0.510 126 G N 0.333 109.136 108.800 0.005 0.000 2.451 126 G HA2 0.307 nan 3.960 nan 0.000 0.292 126 G HA3 0.307 nan 3.960 nan 0.000 0.292 126 G C -2.703 172.199 174.900 0.004 0.000 1.427 126 G CA 0.594 45.696 45.100 0.004 0.000 0.792 126 G HN -0.004 8.289 8.290 0.005 0.000 0.498 127 D N -2.849 117.553 120.400 0.004 0.000 2.692 127 D HA 0.160 nan 4.640 nan 0.000 0.303 127 D C -0.458 175.844 176.300 0.003 0.000 1.278 127 D CA -0.824 53.178 54.000 0.003 0.000 0.852 127 D CB 1.722 42.524 40.800 0.003 0.000 1.375 127 D HN -0.370 8.002 8.370 0.003 0.000 0.453 128 D N -2.960 117.442 120.400 0.003 0.000 2.218 128 D HA -0.192 nan 4.640 nan 0.000 0.204 128 D C 0.455 176.756 176.300 0.002 0.000 0.976 128 D CA 2.431 56.432 54.000 0.002 0.000 0.853 128 D CB -0.769 40.032 40.800 0.002 0.000 0.939 128 D HN 0.156 8.528 8.370 0.003 0.000 0.481 129 T N -6.464 108.091 114.554 0.002 0.000 3.361 129 T HA -0.051 nan 4.350 nan 0.000 0.251 129 T C 1.095 175.796 174.700 0.002 0.000 1.131 129 T CA -0.674 61.427 62.100 0.002 0.000 1.001 129 T CB -0.999 67.870 68.868 0.002 0.000 1.003 129 T HN -0.462 7.838 8.240 0.002 -0.059 0.558 130 G N 1.338 110.140 108.800 0.002 0.000 2.186 130 G HA2 -0.398 nan 3.960 nan 0.000 0.266 130 G HA3 -0.398 nan 3.960 nan 0.000 0.266 130 G C -0.011 174.891 174.900 0.003 0.000 0.982 130 G CA 0.556 45.658 45.100 0.002 0.000 0.670 130 G HN -0.185 7.981 8.290 0.002 0.126 0.533 131 K N 0.602 121.003 120.400 0.003 0.000 2.276 131 K HA 0.003 nan 4.320 nan 0.000 0.259 131 K C -1.712 174.890 176.600 0.004 0.000 1.001 131 K CA 0.075 56.364 56.287 0.003 0.000 0.927 131 K CB 0.960 33.462 32.500 0.003 0.000 0.969 131 K HN -0.275 8.152 8.250 0.003 -0.175 0.490 132 I N 1.762 122.335 120.570 0.004 0.000 2.619 132 I HA 0.327 nan 4.170 nan 0.000 0.292 132 I C -0.545 175.575 176.117 0.005 0.000 1.100 132 I CA -1.334 59.969 61.300 0.004 0.000 1.043 132 I CB 2.534 40.536 38.000 0.004 0.000 1.239 132 I HN -0.126 8.087 8.210 0.004 0.000 0.420 133 G N 4.652 113.456 108.800 0.006 0.000 2.816 133 G HA2 0.403 nan 3.960 nan 0.000 0.288 133 G HA3 0.403 nan 3.960 nan 0.000 0.288 133 G C -2.130 172.775 174.900 0.008 0.000 1.334 133 G CA -1.108 43.995 45.100 0.007 0.000 0.978 133 G HN 0.249 8.424 8.290 0.006 0.118 0.493 134 G N -3.456 105.349 108.800 0.009 0.000 2.660 134 G HA2 0.465 nan 3.960 nan 0.000 0.290 134 G HA3 0.465 nan 3.960 nan 0.000 0.290 134 G C -2.196 172.712 174.900 0.014 0.000 1.432 134 G CA 0.052 45.158 45.100 0.011 0.000 0.807 134 G HN -0.167 8.128 8.290 0.009 0.000 0.485 135 L N -0.435 120.798 121.223 0.017 0.000 2.787 135 L HA 0.268 nan 4.340 nan 0.000 0.260 135 L C -2.110 174.777 176.870 0.029 0.000 0.921 135 L CA 0.122 54.975 54.840 0.021 0.000 0.984 135 L CB 2.617 44.688 42.059 0.021 0.000 1.519 135 L HN -0.073 8.167 8.230 0.017 0.000 0.452 136 I N 6.331 126.921 120.570 0.033 0.000 2.437 136 I HA 0.464 nan 4.170 nan 0.000 0.279 136 I C -0.773 175.380 176.117 0.061 0.000 1.028 136 I CA -0.989 60.339 61.300 0.046 0.000 1.142 136 I CB 1.019 39.041 38.000 0.037 0.000 1.266 136 I HN 0.344 8.571 8.210 0.029 0.000 0.461 137 G N 5.462 114.307 108.800 0.075 0.000 2.462 137 G HA2 0.328 nan 3.960 nan 0.000 0.319 137 G HA3 0.328 nan 3.960 nan 0.000 0.319 137 G C -2.590 172.389 174.900 0.131 0.000 1.171 137 G CA -1.504 43.643 45.100 0.080 0.000 0.920 137 G HN 0.297 8.632 8.290 0.075 0.000 0.499 138 A N -0.261 122.625 122.820 0.111 0.000 2.606 138 A HA 0.663 nan 4.320 nan 0.000 0.293 138 A C -2.050 175.559 177.584 0.042 0.000 1.082 138 A CA -0.496 51.624 52.037 0.139 0.000 0.685 138 A CB 2.720 21.862 19.000 0.236 0.000 1.284 138 A HN -0.197 7.998 8.150 0.075 0.000 0.408 139 N N -0.780 117.906 118.700 -0.023 0.000 3.020 139 N HA 0.226 nan 4.740 nan 0.000 0.248 139 N C -2.262 173.234 175.510 -0.023 0.000 1.480 139 N CA -0.075 52.960 53.050 -0.024 0.000 0.874 139 N CB 2.504 40.970 38.487 -0.035 0.000 1.433 139 N HN 0.059 8.381 8.380 -0.097 0.000 0.530 140 V N -1.991 117.921 119.914 -0.003 0.000 3.147 140 V HA 0.535 nan 4.120 nan 0.000 0.299 140 V C -1.747 174.349 176.094 0.004 0.000 1.302 140 V CA -0.245 62.069 62.300 0.023 0.000 1.015 140 V CB 3.492 35.330 31.823 0.026 0.000 1.086 140 V HN 0.186 8.373 8.190 -0.005 0.000 0.437 141 S N 2.632 118.333 115.700 0.000 0.000 2.584 141 S HA 0.193 nan 4.470 nan 0.000 0.280 141 S C -2.150 172.423 174.600 -0.045 0.000 1.162 141 S CA 0.148 58.334 58.200 -0.022 0.000 0.951 141 S CB 1.843 65.022 63.200 -0.035 0.000 1.108 141 S HN 0.305 8.626 8.310 0.018 0.000 0.464 142 I N 3.504 124.037 120.570 -0.063 0.000 2.330 142 I HA 0.380 nan 4.170 nan 0.000 0.289 142 I C -0.270 175.679 176.117 -0.280 0.000 1.001 142 I CA -0.883 60.330 61.300 -0.146 0.000 1.193 142 I CB 0.664 38.611 38.000 -0.089 0.000 1.345 142 I HN 0.411 8.599 8.210 -0.037 0.000 0.461 143 G N 6.142 114.724 108.800 -0.364 0.000 2.471 143 G HA2 0.372 nan 3.960 nan 0.000 0.332 143 G HA3 0.372 nan 3.960 nan 0.000 0.332 143 G C -2.087 172.418 174.900 -0.658 0.000 1.176 143 G CA -1.306 43.572 45.100 -0.370 0.000 0.949 143 G HN 0.329 8.441 8.290 -0.296 0.000 0.488 144 H N -1.255 117.768 119.070 -0.079 0.000 2.947 144 H HA 0.564 nan 4.556 nan 0.000 0.354 144 H C -1.329 173.901 175.328 -0.163 0.000 1.085 144 H CA -0.528 55.417 56.048 -0.171 0.000 1.253 144 H CB 3.203 32.928 29.762 -0.062 0.000 1.757 144 H HN 0.002 8.225 8.280 -0.095 0.000 0.523 145 T N 3.762 118.224 114.554 -0.153 0.000 2.909 145 T HA 0.386 nan 4.350 nan 0.000 0.299 145 T C -2.409 172.248 174.700 -0.071 0.000 1.073 145 T CA -1.256 60.796 62.100 -0.079 0.000 0.999 145 T CB 2.605 71.430 68.868 -0.073 0.000 1.098 145 T HN 0.666 8.706 8.240 -0.333 0.000 0.477 146 L N 3.183 124.443 121.223 0.062 0.000 2.381 146 L HA 0.683 nan 4.340 nan 0.000 0.274 146 L C -1.663 175.322 176.870 0.192 0.000 0.988 146 L CA -0.658 54.296 54.840 0.190 0.000 0.824 146 L CB 2.630 44.867 42.059 0.296 0.000 1.263 146 L HN 0.289 8.556 8.230 0.062 0.000 0.410 147 K N 7.099 127.623 120.400 0.206 0.000 2.397 147 K HA 0.510 nan 4.320 nan 0.000 0.253 147 K C -2.188 174.555 176.600 0.239 0.000 0.932 147 K CA -1.232 55.108 56.287 0.088 0.000 0.795 147 K CB 3.259 35.768 32.500 0.016 0.000 1.159 147 K HN 0.963 9.234 8.250 0.221 0.112 0.424 148 Y N -3.004 117.293 120.300 -0.005 0.000 2.592 148 Y HA 0.351 nan 4.550 nan 0.000 0.334 148 Y C -1.510 174.379 175.900 -0.018 0.000 1.136 148 Y CA -1.959 56.138 58.100 -0.005 0.000 1.042 148 Y CB 1.100 39.561 38.460 0.001 0.000 1.325 148 Y HN -0.058 7.963 8.280 -0.433 0.000 0.457 149 V N 0.901 120.880 119.914 0.109 0.000 2.644 149 V HA 0.190 nan 4.120 nan 0.000 0.295 149 V C -0.226 175.907 176.094 0.065 0.000 1.053 149 V CA -0.226 62.090 62.300 0.027 0.000 0.987 149 V CB 0.355 32.194 31.823 0.027 0.000 1.006 149 V HN 0.499 8.784 8.190 0.160 0.000 0.472 150 Q N 4.093 123.895 119.800 0.005 0.000 2.347 150 Q HA 0.402 nan 4.340 nan 0.000 0.265 150 Q C -2.400 173.586 176.000 -0.023 0.000 1.024 150 Q CA -2.222 53.584 55.803 0.005 0.000 0.731 150 Q CB 1.529 30.254 28.738 -0.022 0.000 1.245 150 Q HN 0.222 8.470 8.270 -0.035 0.000 0.472 151 P HA 0.137 nan 4.420 nan 0.000 0.275 151 P C -0.317 176.956 177.300 -0.044 0.000 1.228 151 P CA -0.439 62.665 63.100 0.006 0.000 0.786 151 P CB 1.074 32.800 31.700 0.043 0.000 0.927 152 D N 0.419 120.814 120.400 -0.009 0.000 2.178 152 D HA -0.229 nan 4.640 nan 0.000 0.201 152 D C -0.005 176.132 176.300 -0.271 0.000 0.980 152 D CA 2.719 56.649 54.000 -0.116 0.000 0.842 152 D CB 0.430 41.296 40.800 0.110 0.000 0.948 152 D HN 0.449 8.850 8.370 0.052 0.000 0.472 153 F N -5.129 114.774 119.950 -0.079 0.000 2.599 153 F HA 0.305 nan 4.527 nan 0.000 0.311 153 F C -1.275 174.515 175.800 -0.016 0.000 1.076 153 F CA -1.260 56.721 58.000 -0.032 0.000 0.937 153 F CB 4.335 43.370 39.000 0.059 0.000 1.282 153 F HN -0.725 7.706 8.300 0.244 0.015 0.460 154 K N 1.636 122.150 120.400 0.189 0.000 2.221 154 K HA 0.401 nan 4.320 nan 0.000 0.258 154 K C -1.281 175.387 176.600 0.115 0.000 0.944 154 K CA -1.356 54.999 56.287 0.114 0.000 0.823 154 K CB 2.978 35.517 32.500 0.065 0.000 1.113 154 K HN 0.617 8.994 8.250 0.211 0.000 0.431 155 T N 4.423 119.034 114.554 0.095 0.000 2.753 155 T HA 0.420 nan 4.350 nan 0.000 0.297 155 T C -0.713 174.037 174.700 0.083 0.000 0.981 155 T CA -0.042 62.117 62.100 0.099 0.000 0.956 155 T CB -0.224 68.728 68.868 0.140 0.000 0.936 155 T HN 0.304 8.599 8.240 0.091 0.000 0.463 156 I N 7.831 128.439 120.570 0.064 0.000 2.433 156 I HA 0.313 nan 4.170 nan 0.000 0.292 156 I C -1.808 174.272 176.117 -0.063 0.000 1.001 156 I CA -1.372 59.932 61.300 0.007 0.000 1.119 156 I CB 3.356 41.346 38.000 -0.016 0.000 1.289 156 I HN 1.008 9.153 8.210 0.069 0.107 0.438 157 L N 7.641 128.773 121.223 -0.151 0.000 2.315 157 L HA 0.126 nan 4.340 nan 0.000 0.283 157 L C -1.275 175.343 176.870 -0.419 0.000 1.089 157 L CA -0.515 54.045 54.840 -0.466 0.000 0.833 157 L CB 0.625 42.427 42.059 -0.429 0.000 1.170 157 L HN 0.243 8.757 8.230 -0.092 -0.340 0.442 158 E N 7.397 127.306 120.200 -0.484 0.000 2.354 158 E HA 0.038 nan 4.350 nan 0.000 0.269 158 E C -0.460 175.910 176.600 -0.383 0.000 1.036 158 E CA -0.563 55.633 56.400 -0.341 0.000 0.876 158 E CB 1.111 30.648 29.700 -0.272 0.000 1.009 158 E HN 0.134 8.120 8.360 -0.623 0.000 0.416 159 S N 5.524 121.063 115.700 -0.268 0.000 3.106 159 S HA -0.199 nan 4.470 nan 0.000 0.363 159 S C -1.883 172.554 174.600 -0.272 0.000 1.191 159 S CA 0.117 58.172 58.200 -0.242 0.000 1.191 159 S CB -0.358 62.750 63.200 -0.152 0.000 0.884 159 S HN 0.225 8.410 8.310 -0.208 0.000 0.526 160 P HA 0.293 nan 4.420 nan 0.000 0.279 160 P C -1.583 175.627 177.300 -0.150 0.000 1.252 160 P CA -0.586 62.313 63.100 -0.335 0.000 0.811 160 P CB 1.297 32.621 31.700 -0.626 0.000 1.035 161 T N -2.310 112.194 114.554 -0.084 0.000 2.693 161 T HA 0.243 nan 4.350 nan 0.000 0.278 161 T C -1.045 173.670 174.700 0.024 0.000 0.994 161 T CA -1.150 60.936 62.100 -0.023 0.000 1.033 161 T CB 2.175 71.027 68.868 -0.026 0.000 1.342 161 T HN -0.023 8.158 8.240 -0.098 0.000 0.538 162 D N -2.873 117.548 120.400 0.034 0.000 2.340 162 D HA 0.032 nan 4.640 nan 0.000 0.220 162 D C 0.405 176.737 176.300 0.054 0.000 1.039 162 D CA 0.843 54.876 54.000 0.055 0.000 0.866 162 D CB -0.386 40.440 40.800 0.044 0.000 0.913 162 D HN 0.098 8.481 8.370 0.022 0.000 0.523 163 K N -1.865 118.558 120.400 0.039 0.000 2.440 163 K HA 0.269 nan 4.320 nan 0.000 0.207 163 K C -1.533 175.090 176.600 0.038 0.000 1.112 163 K CA -0.460 55.853 56.287 0.044 0.000 1.036 163 K CB 1.704 34.224 32.500 0.035 0.000 0.935 163 K HN -0.157 8.039 8.250 0.024 0.067 0.564 164 K N -4.158 116.251 120.400 0.014 0.000 2.562 164 K HA 0.595 nan 4.320 nan 0.000 0.267 164 K C -2.965 173.588 176.600 -0.077 0.000 0.938 164 K CA -0.806 55.476 56.287 -0.009 0.000 0.840 164 K CB 3.981 36.471 32.500 -0.016 0.000 1.390 164 K HN -0.583 7.671 8.250 0.007 0.000 0.428 165 V N 0.197 120.046 119.914 -0.108 0.000 3.114 165 V HA 0.767 nan 4.120 nan 0.000 0.308 165 V C -2.454 173.439 176.094 -0.335 0.000 1.168 165 V CA -2.180 59.936 62.300 -0.306 0.000 1.015 165 V CB 4.225 35.869 31.823 -0.299 0.000 1.050 165 V HN 0.453 8.619 8.190 -0.040 0.000 0.433 166 G N 1.434 109.858 108.800 -0.627 0.000 2.547 166 G HA2 0.684 nan 3.960 nan 0.000 0.291 166 G HA3 0.684 nan 3.960 nan 0.000 0.291 166 G C -2.844 171.654 174.900 -0.669 0.000 1.471 166 G CA 0.788 45.639 45.100 -0.414 0.000 0.798 166 G HN -0.236 7.538 8.290 -0.861 0.000 0.504 167 W N -1.798 119.336 121.300 -0.277 0.000 2.962 167 W HA 0.764 nan 4.660 nan 0.000 0.341 167 W C -1.802 174.600 176.519 -0.195 0.000 1.155 167 W CA -1.434 55.681 57.345 -0.383 0.000 1.165 167 W CB 5.139 34.029 29.460 -0.950 0.000 1.435 167 W HN 0.817 9.106 8.180 0.183 0.000 0.546 168 K N -3.234 117.212 120.400 0.077 0.000 2.535 168 K HA 0.624 nan 4.320 nan 0.000 0.250 168 K C -2.263 174.393 176.600 0.094 0.000 0.948 168 K CA -0.918 55.423 56.287 0.091 0.000 0.796 168 K CB 3.134 35.663 32.500 0.048 0.000 1.216 168 K HN 0.649 8.929 8.250 0.049 0.000 0.432 169 V N 2.212 122.184 119.914 0.096 0.000 2.311 169 V HA 0.813 nan 4.120 nan 0.000 0.275 169 V C -1.752 174.510 176.094 0.279 0.000 1.022 169 V CA -2.368 59.971 62.300 0.065 0.000 0.830 169 V CB 0.220 31.836 31.823 -0.345 0.000 1.012 169 V HN 0.749 9.014 8.190 0.124 0.000 0.452 170 I N 2.659 123.407 120.570 0.296 0.000 2.498 170 I HA 0.890 nan 4.170 nan 0.000 0.301 170 I C -1.510 174.809 176.117 0.336 0.000 0.984 170 I CA -2.636 58.862 61.300 0.330 0.000 1.204 170 I CB 2.714 40.809 38.000 0.160 0.000 1.362 170 I HN 0.168 8.501 8.210 0.205 0.000 0.471 171 F N 5.358 125.322 119.950 0.024 0.000 2.571 171 F HA -0.349 nan 4.527 nan 0.000 0.384 171 F C -1.659 174.016 175.800 -0.209 0.000 1.058 171 F CA 1.857 59.551 58.000 -0.509 0.000 1.200 171 F CB 0.419 39.344 39.000 -0.125 0.000 1.077 171 F HN 0.242 8.779 8.300 0.396 0.000 0.558 172 N N 6.190 124.397 118.700 -0.822 0.000 2.349 172 N HA 0.051 nan 4.740 nan 0.000 0.202 172 N C -1.559 173.628 175.510 -0.539 0.000 1.041 172 N CA 1.258 54.042 53.050 -0.443 0.000 0.970 172 N CB 2.349 40.654 38.487 -0.302 0.000 1.173 172 N HN 0.612 8.153 8.380 -1.234 0.098 0.493 173 N N -4.003 114.248 118.700 -0.749 0.000 3.106 173 N HA 0.245 nan 4.740 nan 0.000 0.253 173 N C -2.261 172.970 175.510 -0.466 0.000 1.506 173 N CA -0.638 52.130 53.050 -0.469 0.000 0.876 173 N CB 2.562 40.957 38.487 -0.153 0.000 1.452 173 N HN -0.682 7.247 8.380 -0.752 0.000 0.542 174 M N -2.618 116.906 119.600 -0.126 0.000 2.523 174 M HA 0.069 nan 4.480 nan 0.000 0.287 174 M C -2.362 173.961 176.300 0.038 0.000 1.160 174 M CA 0.449 55.736 55.300 -0.022 0.000 0.902 174 M CB 3.463 36.154 32.600 0.152 0.000 1.752 174 M HN 0.087 8.438 8.290 -0.035 -0.082 0.504 175 V N 2.883 122.807 119.914 0.017 0.000 2.498 175 V HA 0.260 nan 4.120 nan 0.000 0.279 175 V C -0.772 175.392 176.094 0.117 0.000 1.048 175 V CA -0.328 61.987 62.300 0.025 0.000 0.967 175 V CB -0.312 31.485 31.823 -0.044 0.000 0.988 175 V HN 0.371 8.562 8.190 0.003 0.000 0.473 176 N N 6.240 125.071 118.700 0.218 0.000 2.476 176 N HA 0.196 nan 4.740 nan 0.000 0.257 176 N C -0.848 174.773 175.510 0.186 0.000 0.970 176 N CA -1.646 51.525 53.050 0.201 0.000 0.938 176 N CB 1.856 40.461 38.487 0.197 0.000 1.144 176 N HN 0.406 8.953 8.380 0.279 0.000 0.500 177 Q N 6.060 125.932 119.800 0.121 0.000 2.443 177 Q HA -0.358 nan 4.340 nan 0.000 0.337 177 Q C -0.869 175.213 176.000 0.136 0.000 1.401 177 Q CA 0.995 56.863 55.803 0.108 0.000 0.943 177 Q CB -2.256 26.540 28.738 0.095 0.000 1.177 177 Q HN 0.823 9.153 8.270 0.100 0.000 0.394 178 N N -7.323 111.431 118.700 0.090 0.000 2.955 178 N HA -0.421 nan 4.740 nan 0.000 0.230 178 N C -1.127 174.371 175.510 -0.021 0.000 0.891 178 N CA 1.569 54.642 53.050 0.038 0.000 1.002 178 N CB -0.434 38.091 38.487 0.064 0.000 1.063 178 N HN 0.205 8.624 8.380 0.066 0.000 0.601 179 W N -0.693 120.620 121.300 0.020 0.000 2.736 179 W HA 0.107 nan 4.660 nan 0.000 0.355 179 W C -1.255 175.200 176.519 -0.107 0.000 1.102 179 W CA 0.497 57.832 57.345 -0.016 0.000 1.164 179 W CB 2.265 31.738 29.460 0.022 0.000 1.422 179 W HN -0.412 7.734 8.180 0.264 0.192 0.572 180 G N -1.331 107.380 108.800 -0.149 0.000 2.348 180 G HA2 -0.267 nan 3.960 nan 0.000 0.199 180 G HA3 -0.267 nan 3.960 nan 0.000 0.199 180 G C -2.055 172.538 174.900 -0.511 0.000 1.235 180 G CA -0.568 44.145 45.100 -0.645 0.000 1.264 180 G HN -0.341 7.778 8.290 -0.285 0.000 0.543 181 P HA 0.150 nan 4.420 nan 0.000 0.282 181 P C -1.912 175.083 177.300 -0.509 0.000 1.286 181 P CA -0.072 62.816 63.100 -0.353 0.000 0.777 181 P CB 0.856 32.437 31.700 -0.199 0.000 1.184 182 Y N -3.347 116.943 120.300 -0.018 0.000 2.421 182 Y HA 0.204 nan 4.550 nan 0.000 0.339 182 Y C -1.308 174.610 175.900 0.030 0.000 0.996 182 Y CA -0.854 57.240 58.100 -0.010 0.000 1.046 182 Y CB 3.871 42.279 38.460 -0.086 0.000 1.226 182 Y HN 0.032 8.294 8.280 0.017 0.028 0.445 183 D N 0.187 120.723 120.400 0.228 0.000 2.654 183 D HA 0.423 nan 4.640 nan 0.000 0.255 183 D C 1.045 177.494 176.300 0.249 0.000 1.101 183 D CA -2.448 51.718 54.000 0.276 0.000 1.116 183 D CB 1.776 42.688 40.800 0.186 0.000 1.348 183 D HN 0.191 8.697 8.370 0.226 0.000 0.609 184 R N -3.038 117.647 120.500 0.308 0.000 2.303 184 R HA -0.259 nan 4.340 nan 0.000 0.225 184 R C 0.381 176.828 176.300 0.245 0.000 1.114 184 R CA 2.840 59.109 56.100 0.282 0.000 1.007 184 R CB -0.295 30.202 30.300 0.329 0.000 0.861 184 R HN 0.507 9.014 8.270 0.395 0.000 0.471 185 D N -3.701 116.834 120.400 0.224 0.000 2.398 185 D HA 0.182 nan 4.640 nan 0.000 0.210 185 D C 0.012 176.478 176.300 0.277 0.000 1.094 185 D CA -0.449 53.682 54.000 0.219 0.000 0.839 185 D CB 0.843 41.739 40.800 0.161 0.000 0.963 185 D HN -0.556 8.126 8.370 0.217 -0.183 0.506 186 S N 0.982 116.850 115.700 0.280 0.000 2.575 186 S HA -0.209 nan 4.470 nan 0.000 0.295 186 S C -1.311 173.520 174.600 0.384 0.000 1.267 186 S CA 1.836 60.221 58.200 0.308 0.000 1.074 186 S CB 0.603 64.017 63.200 0.357 0.000 0.829 186 S HN -0.451 7.976 8.310 0.252 0.034 0.497 187 W N 6.174 127.561 121.300 0.146 0.000 3.097 187 W HA 0.040 nan 4.660 nan 0.000 0.335 187 W C -2.653 173.940 176.519 0.123 0.000 1.114 187 W CA -0.680 56.739 57.345 0.123 0.000 1.231 187 W CB 2.822 32.339 29.460 0.094 0.000 1.388 187 W HN -0.097 8.290 8.180 0.345 0.000 0.485 188 N N 6.399 124.696 118.700 -0.671 0.000 2.258 188 N HA 0.359 nan 4.740 nan 0.000 0.299 188 N C -1.252 173.960 175.510 -0.496 0.000 1.047 188 N CA -3.043 49.798 53.050 -0.348 0.000 0.814 188 N CB 2.955 41.345 38.487 -0.161 0.000 1.413 188 N HN 0.338 7.715 8.380 -1.473 0.119 0.478 189 P HA -0.141 nan 4.420 nan 0.000 0.217 189 P C 0.910 178.132 177.300 -0.129 0.000 1.150 189 P CA 2.082 65.177 63.100 -0.007 0.000 0.832 189 P CB 0.512 32.230 31.700 0.031 0.000 0.787 190 V N -1.248 118.512 119.914 -0.256 0.000 2.273 190 V HA -0.216 nan 4.120 nan 0.000 0.242 190 V C 2.770 178.533 176.094 -0.553 0.000 1.035 190 V CA 3.684 65.700 62.300 -0.474 0.000 1.013 190 V CB -0.345 31.008 31.823 -0.783 0.000 0.652 190 V HN 0.086 8.341 8.190 -0.214 -0.193 0.452 191 Y N -2.678 117.496 120.300 -0.211 0.000 2.503 191 Y HA -0.040 nan 4.550 nan 0.000 0.278 191 Y C 0.446 176.086 175.900 -0.433 0.000 1.111 191 Y CA 0.697 58.659 58.100 -0.230 0.000 1.270 191 Y CB 0.669 39.033 38.460 -0.159 0.000 1.063 191 Y HN 0.306 8.795 8.280 -0.300 -0.389 0.548 192 G N -0.798 107.575 108.800 -0.711 0.000 2.779 192 G HA2 -0.545 nan 3.960 nan 0.000 0.284 192 G HA3 -0.545 nan 3.960 nan 0.000 0.284 192 G C -1.635 172.573 174.900 -1.154 0.000 1.326 192 G CA 0.019 44.078 45.100 -1.735 0.000 0.983 192 G HN 0.238 8.175 8.290 -0.629 -0.024 0.555 193 N N 5.787 124.193 118.700 -0.491 0.000 2.479 193 N HA 0.263 nan 4.740 nan 0.000 0.261 193 N C -0.582 174.896 175.510 -0.053 0.000 0.979 193 N CA -1.337 51.670 53.050 -0.071 0.000 0.930 193 N CB 0.482 39.130 38.487 0.267 0.000 1.172 193 N HN -0.073 7.952 8.380 -0.388 0.123 0.499 194 Q N 3.497 123.122 119.800 -0.293 0.000 2.282 194 Q HA 0.042 nan 4.340 nan 0.000 0.205 194 Q C 1.567 177.109 176.000 -0.763 0.000 0.915 194 Q CA -0.141 55.371 55.803 -0.484 0.000 0.949 194 Q CB 0.024 28.375 28.738 -0.646 0.000 1.035 194 Q HN 0.596 8.683 8.270 -0.305 0.000 0.484 195 L N 0.757 121.554 121.223 -0.711 0.000 1.976 195 L HA -0.351 nan 4.340 nan 0.000 0.223 195 L C 0.153 176.398 176.870 -1.041 0.000 1.081 195 L CA 3.491 57.731 54.840 -0.999 0.000 0.784 195 L CB 0.250 41.473 42.059 -1.393 0.000 0.896 195 L HN -0.528 7.602 8.230 -0.438 -0.163 0.438 196 F N -7.771 111.762 119.950 -0.694 0.000 2.923 196 F HA 0.255 nan 4.527 nan 0.000 0.314 196 F C -1.018 174.813 175.800 0.052 0.000 1.196 196 F CA -2.551 55.244 58.000 -0.342 0.000 1.320 196 F CB -0.872 37.836 39.000 -0.486 0.000 0.953 196 F HN -0.506 6.926 8.300 -1.446 0.000 0.505 197 M N 1.092 120.742 119.600 0.083 0.000 2.144 197 M HA 0.029 nan 4.480 nan 0.000 0.356 197 M C -0.621 175.656 176.300 -0.038 0.000 1.217 197 M CA -0.060 55.254 55.300 0.024 0.000 1.087 197 M CB 1.611 34.171 32.600 -0.066 0.000 1.609 197 M HN -0.434 7.720 8.290 -0.110 0.069 0.467 198 K N 5.190 125.544 120.400 -0.078 0.000 2.044 198 K HA -0.056 nan 4.320 nan 0.000 0.204 198 K C -0.339 176.219 176.600 -0.071 0.000 1.049 198 K CA 1.818 58.071 56.287 -0.056 0.000 0.945 198 K CB 0.921 33.381 32.500 -0.067 0.000 0.724 198 K HN 0.812 8.874 8.250 -0.149 0.099 0.440 199 T N -6.579 107.902 114.554 -0.121 0.000 2.903 199 T HA 0.360 nan 4.350 nan 0.000 0.299 199 T C -0.530 174.208 174.700 0.063 0.000 1.093 199 T CA -1.262 60.824 62.100 -0.023 0.000 1.002 199 T CB 2.304 71.206 68.868 0.056 0.000 1.127 199 T HN -0.749 7.514 8.240 -0.238 -0.166 0.488 200 R N 0.395 120.962 120.500 0.112 0.000 2.127 200 R HA -0.082 nan 4.340 nan 0.000 0.217 200 R C -0.015 176.651 176.300 0.609 0.000 1.074 200 R CA 2.877 59.087 56.100 0.184 0.000 0.991 200 R CB 0.561 30.712 30.300 -0.248 0.000 0.895 200 R HN 0.318 8.616 8.270 0.046 0.000 0.450 201 N N -4.416 114.598 118.700 0.522 0.000 2.307 201 N HA 0.092 nan 4.740 nan 0.000 0.248 201 N C -0.607 175.168 175.510 0.442 0.000 1.322 201 N CA -0.807 52.554 53.050 0.518 0.000 0.861 201 N CB 0.648 39.326 38.487 0.318 0.000 1.303 201 N HN -0.208 8.392 8.380 0.366 0.000 0.498 202 G N 0.134 109.252 108.800 0.531 0.000 2.441 202 G HA2 -0.107 nan 3.960 nan 0.000 0.243 202 G HA3 -0.107 nan 3.960 nan 0.000 0.243 202 G C -1.212 173.774 174.900 0.143 0.000 1.281 202 G CA 0.147 45.435 45.100 0.314 0.000 0.854 202 G HN -0.670 8.018 8.290 0.663 0.000 0.560 203 S N 3.404 119.073 115.700 -0.051 0.000 3.315 203 S HA 0.277 nan 4.470 nan 0.000 0.195 203 S C -0.953 173.570 174.600 -0.128 0.000 1.394 203 S CA -0.960 57.078 58.200 -0.268 0.000 0.983 203 S CB -0.644 62.413 63.200 -0.237 0.000 1.370 203 S HN 0.194 8.506 8.310 0.003 0.000 0.491 204 M N 1.587 121.185 119.600 -0.003 0.000 2.739 204 M HA 0.263 nan 4.480 nan 0.000 0.284 204 M C -1.268 175.043 176.300 0.019 0.000 1.103 204 M CA -1.870 53.426 55.300 -0.007 0.000 0.809 204 M CB 1.679 34.270 32.600 -0.016 0.000 1.708 204 M HN -0.658 7.738 8.290 0.176 0.000 0.481 205 K N 0.631 121.025 120.400 -0.010 0.000 2.237 205 K HA -0.014 nan 4.320 nan 0.000 0.270 205 K C 1.629 178.212 176.600 -0.028 0.000 1.015 205 K CA -0.279 56.007 56.287 -0.001 0.000 0.949 205 K CB 1.122 33.610 32.500 -0.020 0.000 0.976 205 K HN 0.293 8.525 8.250 -0.029 0.000 0.472 206 A N 3.694 126.527 122.820 0.021 0.000 1.978 206 A HA -0.224 nan 4.320 nan 0.000 0.220 206 A C 1.395 178.691 177.584 -0.479 0.000 1.170 206 A CA 2.930 54.852 52.037 -0.191 0.000 0.636 206 A CB -0.363 18.659 19.000 0.037 0.000 0.810 206 A HN 0.905 9.104 8.150 0.082 0.000 0.448 207 A N -3.992 118.706 122.820 -0.203 0.000 2.168 207 A HA -0.094 nan 4.320 nan 0.000 0.215 207 A C 0.639 178.187 177.584 -0.061 0.000 1.152 207 A CA 2.003 54.002 52.037 -0.065 0.000 0.716 207 A CB -0.606 18.426 19.000 0.054 0.000 0.794 207 A HN 0.212 8.276 8.150 -0.093 0.031 0.465 208 D N -3.631 116.666 120.400 -0.171 0.000 2.398 208 D HA 0.220 nan 4.640 nan 0.000 0.210 208 D C -0.425 175.744 176.300 -0.217 0.000 1.094 208 D CA 0.683 54.615 54.000 -0.114 0.000 0.839 208 D CB 0.775 41.531 40.800 -0.072 0.000 0.963 208 D HN -0.425 7.633 8.370 -0.220 0.180 0.506 209 N N -0.321 118.086 118.700 -0.488 0.000 2.268 209 N HA 0.038 nan 4.740 nan 0.000 0.204 209 N C -1.837 173.383 175.510 -0.482 0.000 1.124 209 N CA -0.814 51.862 53.050 -0.622 0.000 0.838 209 N CB 0.607 38.347 38.487 -1.244 0.000 0.994 209 N HN -0.553 7.278 8.380 -0.631 0.170 0.489 210 F N -2.072 117.803 119.950 -0.126 0.000 2.379 210 F HA 0.181 nan 4.527 nan 0.000 0.332 210 F C -0.573 175.257 175.800 0.049 0.000 1.096 210 F CA -0.921 57.080 58.000 0.001 0.000 1.105 210 F CB 1.275 40.276 39.000 0.001 0.000 1.189 210 F HN -0.854 7.272 8.300 -0.163 0.076 0.515 211 L N 0.989 122.415 121.223 0.337 0.000 2.506 211 L HA -0.215 nan 4.340 nan 0.000 0.281 211 L C -0.847 176.160 176.870 0.228 0.000 1.228 211 L CA 0.542 55.523 54.840 0.235 0.000 0.850 211 L CB 0.973 43.185 42.059 0.254 0.000 1.110 211 L HN 0.098 8.483 8.230 0.429 0.103 0.496 212 D N 5.360 125.838 120.400 0.129 0.000 2.417 212 D HA 0.069 nan 4.640 nan 0.000 0.250 212 D C 0.103 176.414 176.300 0.019 0.000 1.166 212 D CA -1.899 52.155 54.000 0.091 0.000 0.881 212 D CB 0.398 41.230 40.800 0.054 0.000 1.164 212 D HN 0.184 8.616 8.370 0.102 0.000 0.467 213 P HA -0.128 nan 4.420 nan 0.000 0.225 213 P C 0.483 177.685 177.300 -0.163 0.000 1.148 213 P CA 1.600 64.508 63.100 -0.320 0.000 0.779 213 P CB 0.154 31.681 31.700 -0.288 0.000 0.780 214 N N -0.909 117.756 118.700 -0.058 0.000 2.409 214 N HA -0.123 nan 4.740 nan 0.000 0.179 214 N C 0.412 175.913 175.510 -0.015 0.000 1.032 214 N CA 1.293 54.326 53.050 -0.027 0.000 0.898 214 N CB -0.048 38.437 38.487 -0.004 0.000 0.971 214 N HN -0.491 8.011 8.380 -0.027 -0.139 0.441 215 K N -2.703 117.691 120.400 -0.009 0.000 2.387 215 K HA 0.074 nan 4.320 nan 0.000 0.198 215 K C -1.835 174.781 176.600 0.026 0.000 1.022 215 K CA -0.544 55.752 56.287 0.016 0.000 1.128 215 K CB 0.522 33.043 32.500 0.034 0.000 0.853 215 K HN -0.315 7.757 8.250 -0.015 0.169 0.523 216 A N -2.490 120.325 122.820 -0.008 0.000 2.347 216 A HA 0.412 nan 4.320 nan 0.000 0.301 216 A C -1.233 176.383 177.584 0.052 0.000 1.163 216 A CA -1.927 50.129 52.037 0.030 0.000 0.860 216 A CB 1.973 20.938 19.000 -0.058 0.000 1.367 216 A HN -0.781 7.151 8.150 -0.056 0.184 0.461 217 S N -0.594 115.200 115.700 0.157 0.000 2.525 217 S HA -0.024 nan 4.470 nan 0.000 0.285 217 S C 1.926 176.619 174.600 0.155 0.000 1.283 217 S CA 0.586 58.915 58.200 0.215 0.000 1.072 217 S CB 1.198 64.657 63.200 0.433 0.000 0.867 217 S HN -0.167 8.277 8.310 0.224 0.000 0.492 218 S N 9.513 125.271 115.700 0.097 0.000 2.500 218 S HA -0.196 nan 4.470 nan 0.000 0.239 218 S C 1.439 176.085 174.600 0.077 0.000 0.989 218 S CA 2.710 60.941 58.200 0.052 0.000 0.951 218 S CB -0.345 62.870 63.200 0.026 0.000 0.759 218 S HN 0.484 8.850 8.310 0.093 0.000 0.523 219 L N 0.181 121.477 121.223 0.121 0.000 2.201 219 L HA -0.235 nan 4.340 nan 0.000 0.212 219 L C 0.817 177.869 176.870 0.303 0.000 1.105 219 L CA 2.481 57.369 54.840 0.080 0.000 0.775 219 L CB -0.253 41.687 42.059 -0.198 0.000 0.913 219 L HN -0.738 7.541 8.230 0.166 0.052 0.440 220 L N -4.660 116.776 121.223 0.356 0.000 2.083 220 L HA -0.376 nan 4.340 nan 0.000 0.209 220 L C 1.278 178.297 176.870 0.248 0.000 1.083 220 L CA 3.031 58.095 54.840 0.373 0.000 0.752 220 L CB -0.103 42.079 42.059 0.205 0.000 0.899 220 L HN -0.355 7.945 8.230 0.332 0.129 0.433 221 S N -3.320 112.441 115.700 0.102 0.000 2.583 221 S HA -0.132 nan 4.470 nan 0.000 0.203 221 S C 1.971 176.640 174.600 0.114 0.000 0.952 221 S CA 1.643 59.903 58.200 0.100 0.000 0.887 221 S CB 0.557 63.751 63.200 -0.010 0.000 0.857 221 S HN -0.680 7.661 8.310 0.052 0.000 0.611 222 S N 2.994 118.735 115.700 0.068 0.000 2.383 222 S HA -0.261 nan 4.470 nan 0.000 0.229 222 S C 0.370 175.009 174.600 0.065 0.000 1.030 222 S CA 2.950 61.181 58.200 0.052 0.000 1.002 222 S CB 0.531 63.741 63.200 0.016 0.000 0.829 222 S HN -0.509 7.826 8.310 0.042 0.000 0.467 223 G N -2.050 106.795 108.800 0.075 0.000 2.381 223 G HA2 -0.176 nan 3.960 nan 0.000 0.672 223 G HA3 -0.176 nan 3.960 nan 0.000 0.672 223 G C -2.389 172.434 174.900 -0.129 0.000 1.324 223 G CA -0.681 44.445 45.100 0.043 0.000 0.975 223 G HN -0.853 7.489 8.290 0.086 0.000 0.593 224 F N 0.584 120.214 119.950 -0.533 0.000 2.469 224 F HA 0.384 nan 4.527 nan 0.000 0.332 224 F C -1.906 173.664 175.800 -0.383 0.000 1.103 224 F CA -2.373 55.225 58.000 -0.669 0.000 0.979 224 F CB 3.196 41.352 39.000 -1.406 0.000 1.137 224 F HN 0.072 8.214 8.300 -0.263 0.000 0.463 225 S N 8.061 123.008 115.700 -1.255 0.000 2.474 225 S HA 0.314 nan 4.470 nan 0.000 0.320 225 S C -2.236 171.504 174.600 -1.434 0.000 1.067 225 S CA -2.501 55.105 58.200 -0.989 0.000 1.127 225 S CB -0.280 62.587 63.200 -0.556 0.000 0.971 225 S HN 0.306 7.925 8.310 -1.151 0.000 0.472 226 P HA 0.066 nan 4.420 nan 0.000 0.272 226 P C -1.948 174.723 177.300 -1.047 0.000 1.223 226 P CA 0.278 62.633 63.100 -1.242 0.000 0.784 226 P CB 0.785 31.969 31.700 -0.861 0.000 0.923 227 D N -0.680 118.928 120.400 -1.319 0.000 3.118 227 D HA 0.089 nan 4.640 nan 0.000 0.259 227 D C -1.106 174.834 176.300 -0.599 0.000 1.292 227 D CA -0.436 53.144 54.000 -0.700 0.000 0.784 227 D CB 0.754 41.308 40.800 -0.411 0.000 1.413 227 D HN -0.124 6.928 8.370 -2.196 0.000 0.583 228 F N 0.563 120.271 119.950 -0.404 0.000 2.432 228 F HA 0.335 nan 4.527 nan 0.000 0.329 228 F C -1.405 174.226 175.800 -0.282 0.000 1.076 228 F CA -2.247 55.356 58.000 -0.662 0.000 1.018 228 F CB 2.286 40.359 39.000 -1.544 0.000 1.201 228 F HN -0.534 7.300 8.300 -0.777 0.000 0.489 229 A N 0.500 123.394 122.820 0.123 0.000 2.330 229 A HA 0.715 nan 4.320 nan 0.000 0.313 229 A C -2.092 175.731 177.584 0.399 0.000 1.124 229 A CA -1.219 50.959 52.037 0.236 0.000 0.774 229 A CB 2.368 21.506 19.000 0.231 0.000 1.198 229 A HN 0.901 9.135 8.150 0.140 0.000 0.465 230 T N 4.969 119.720 114.554 0.329 0.000 2.841 230 T HA 0.535 nan 4.350 nan 0.000 0.285 230 T C -2.203 172.610 174.700 0.189 0.000 0.991 230 T CA -0.333 61.974 62.100 0.346 0.000 0.966 230 T CB 2.216 71.291 68.868 0.346 0.000 0.962 230 T HN 0.267 8.647 8.240 0.232 0.000 0.438 231 V N 6.119 126.121 119.914 0.147 0.000 2.384 231 V HA 0.976 nan 4.120 nan 0.000 0.287 231 V C -2.049 174.111 176.094 0.109 0.000 1.020 231 V CA -2.364 59.992 62.300 0.092 0.000 0.850 231 V CB 1.643 33.499 31.823 0.055 0.000 0.987 231 V HN 0.324 8.604 8.190 0.150 0.000 0.436 232 I N 9.125 129.778 120.570 0.138 0.000 2.437 232 I HA 0.818 nan 4.170 nan 0.000 0.298 232 I C -0.758 175.503 176.117 0.241 0.000 0.984 232 I CA -2.096 59.323 61.300 0.198 0.000 1.214 232 I CB 1.163 39.324 38.000 0.269 0.000 1.365 232 I HN 0.918 9.195 8.210 0.112 0.000 0.469 233 T N 2.012 116.651 114.554 0.142 0.000 2.940 233 T HA 0.807 nan 4.350 nan 0.000 0.288 233 T C -1.791 172.807 174.700 -0.170 0.000 1.033 233 T CA -2.464 59.656 62.100 0.034 0.000 1.033 233 T CB 2.545 71.427 68.868 0.023 0.000 1.079 233 T HN 0.744 9.054 8.240 0.116 0.000 0.496 234 M N 0.818 120.180 119.600 -0.398 0.000 2.371 234 M HA 0.354 nan 4.480 nan 0.000 0.287 234 M C -2.590 173.466 176.300 -0.407 0.000 1.149 234 M CA -0.719 54.206 55.300 -0.624 0.000 0.929 234 M CB 4.699 36.343 32.600 -1.593 0.000 1.683 234 M HN 0.031 8.147 8.290 -0.289 0.000 0.470 235 D N 4.254 124.477 120.400 -0.295 0.000 2.390 235 D HA -0.002 nan 4.640 nan 0.000 0.249 235 D C 1.043 177.232 176.300 -0.186 0.000 1.144 235 D CA 0.286 54.171 54.000 -0.192 0.000 0.880 235 D CB 0.893 41.609 40.800 -0.139 0.000 1.182 235 D HN 0.310 8.509 8.370 -0.285 0.000 0.451 236 R N 4.168 124.591 120.500 -0.128 0.000 2.189 236 R HA -0.160 nan 4.340 nan 0.000 0.223 236 R C 0.780 177.039 176.300 -0.068 0.000 1.092 236 R CA 2.068 58.114 56.100 -0.089 0.000 0.989 236 R CB -0.063 30.207 30.300 -0.051 0.000 0.876 236 R HN 0.334 8.536 8.270 -0.113 0.000 0.457 237 K N -3.971 116.388 120.400 -0.069 0.000 2.379 237 K HA -0.015 nan 4.320 nan 0.000 0.194 237 K C -0.042 176.528 176.600 -0.051 0.000 1.031 237 K CA -0.484 55.773 56.287 -0.050 0.000 1.037 237 K CB 0.326 32.800 32.500 -0.044 0.000 0.824 237 K HN -0.646 7.670 8.250 -0.079 -0.114 0.516 238 A N 1.211 123.987 122.820 -0.073 0.000 2.555 238 A HA -0.137 nan 4.320 nan 0.000 0.233 238 A C 0.297 177.859 177.584 -0.038 0.000 1.060 238 A CA 0.872 52.870 52.037 -0.064 0.000 0.759 238 A CB 0.251 19.192 19.000 -0.100 0.000 0.995 238 A HN -0.595 7.335 8.150 -0.098 0.162 0.506 239 S N 0.483 116.170 115.700 -0.022 0.000 2.343 239 S HA -0.247 nan 4.470 nan 0.000 0.219 239 S C -0.934 173.670 174.600 0.007 0.000 1.033 239 S CA 1.810 60.007 58.200 -0.006 0.000 1.014 239 S CB -0.053 63.146 63.200 -0.003 0.000 0.915 239 S HN 0.316 8.611 8.310 -0.024 0.000 0.435 240 K N 0.494 120.902 120.400 0.014 0.000 2.234 240 K HA 0.081 nan 4.320 nan 0.000 0.277 240 K C -0.906 175.729 176.600 0.059 0.000 1.038 240 K CA -0.720 55.591 56.287 0.040 0.000 0.888 240 K CB -0.072 32.457 32.500 0.048 0.000 1.091 240 K HN -0.259 7.995 8.250 0.007 0.000 0.467 241 Q N 2.310 122.165 119.800 0.090 0.000 2.375 241 Q HA 0.130 nan 4.340 nan 0.000 0.316 241 Q C -1.409 174.781 176.000 0.318 0.000 0.927 241 Q CA -0.413 55.488 55.803 0.164 0.000 1.029 241 Q CB 0.497 29.312 28.738 0.129 0.000 1.202 241 Q HN 0.368 8.684 8.270 0.077 0.000 0.431 242 Q N -1.995 117.968 119.800 0.272 0.000 2.305 242 Q HA 0.505 nan 4.340 nan 0.000 0.271 242 Q C -1.332 174.817 176.000 0.248 0.000 1.046 242 Q CA -0.847 55.097 55.803 0.234 0.000 0.798 242 Q CB 3.186 31.995 28.738 0.119 0.000 1.286 242 Q HN -0.459 7.830 8.270 0.201 0.101 0.435 243 T N 7.755 122.449 114.554 0.234 0.000 2.893 243 T HA 0.358 nan 4.350 nan 0.000 0.293 243 T C -1.584 173.188 174.700 0.120 0.000 1.027 243 T CA -1.062 61.170 62.100 0.220 0.000 0.988 243 T CB 2.830 71.933 68.868 0.392 0.000 1.043 243 T HN 0.747 8.974 8.240 0.159 0.108 0.461 244 N N 4.287 123.052 118.700 0.109 0.000 2.430 244 N HA 0.731 nan 4.740 nan 0.000 0.292 244 N C -1.321 174.250 175.510 0.101 0.000 1.051 244 N CA -0.459 52.645 53.050 0.090 0.000 0.917 244 N CB 2.135 40.666 38.487 0.074 0.000 1.164 244 N HN 0.000 8.836 8.380 0.117 -0.385 0.484 245 I N 3.367 124.007 120.570 0.115 0.000 2.607 245 I HA 0.184 nan 4.170 nan 0.000 0.290 245 I C -2.596 173.627 176.117 0.176 0.000 1.129 245 I CA -1.632 59.742 61.300 0.123 0.000 1.042 245 I CB 3.833 41.886 38.000 0.088 0.000 1.242 245 I HN 0.396 8.684 8.210 0.130 0.000 0.421 246 D N 8.531 129.023 120.400 0.154 0.000 2.163 246 D HA 0.660 nan 4.640 nan 0.000 0.248 246 D C -1.840 174.582 176.300 0.203 0.000 1.035 246 D CA -0.397 53.708 54.000 0.174 0.000 0.872 246 D CB 2.597 43.468 40.800 0.119 0.000 1.183 246 D HN -0.087 8.358 8.370 0.125 0.000 0.445 247 V N 2.092 122.163 119.914 0.262 0.000 2.483 247 V HA 0.618 nan 4.120 nan 0.000 0.297 247 V C -1.202 175.076 176.094 0.308 0.000 1.027 247 V CA -0.855 61.621 62.300 0.294 0.000 0.855 247 V CB 2.333 34.362 31.823 0.343 0.000 0.995 247 V HN 0.427 8.781 8.190 0.273 0.000 0.424 248 I N 6.722 127.479 120.570 0.313 0.000 2.378 248 I HA 0.489 nan 4.170 nan 0.000 0.291 248 I C -1.662 174.715 176.117 0.434 0.000 0.992 248 I CA -1.217 60.267 61.300 0.306 0.000 1.154 248 I CB 2.576 40.691 38.000 0.191 0.000 1.315 248 I HN 0.673 9.051 8.210 0.281 0.000 0.448 249 Y N 7.817 128.198 120.300 0.134 0.000 2.352 249 Y HA 0.512 nan 4.550 nan 0.000 0.339 249 Y C -1.774 174.207 175.900 0.135 0.000 0.992 249 Y CA -2.088 56.105 58.100 0.156 0.000 1.100 249 Y CB 1.970 40.510 38.460 0.133 0.000 1.192 249 Y HN 0.679 9.217 8.280 0.430 0.000 0.458 250 E N 1.466 121.820 120.200 0.257 0.000 2.390 250 E HA 0.756 nan 4.350 nan 0.000 0.277 250 E C -2.576 174.122 176.600 0.163 0.000 0.939 250 E CA -1.953 54.556 56.400 0.183 0.000 0.769 250 E CB 4.635 34.410 29.700 0.125 0.000 1.251 250 E HN 0.668 9.165 8.360 0.228 0.000 0.450 251 R N 1.105 121.666 120.500 0.102 0.000 2.534 251 R HA 0.664 nan 4.340 nan 0.000 0.301 251 R C -2.016 174.257 176.300 -0.044 0.000 0.961 251 R CA -1.283 54.825 56.100 0.014 0.000 0.871 251 R CB 3.336 33.660 30.300 0.040 0.000 1.170 251 R HN 0.443 8.769 8.270 0.093 0.000 0.446 252 V N 7.311 127.149 119.914 -0.126 0.000 2.370 252 V HA 0.494 nan 4.120 nan 0.000 0.283 252 V C -1.353 174.619 176.094 -0.203 0.000 1.023 252 V CA -1.203 61.027 62.300 -0.117 0.000 0.857 252 V CB 1.176 32.931 31.823 -0.113 0.000 0.985 252 V HN 0.666 8.629 8.190 -0.199 0.107 0.443 253 R N 6.106 126.537 120.500 -0.116 0.000 2.460 253 R HA 0.609 nan 4.340 nan 0.000 0.303 253 R C -1.223 174.972 176.300 -0.175 0.000 0.968 253 R CA -1.322 54.689 56.100 -0.149 0.000 0.889 253 R CB 2.774 33.101 30.300 0.045 0.000 1.123 253 R HN 0.449 8.599 8.270 -0.009 0.115 0.455 254 D N 2.908 123.001 120.400 -0.511 0.000 2.385 254 D HA 0.507 nan 4.640 nan 0.000 0.254 254 D C -1.653 174.625 176.300 -0.035 0.000 1.053 254 D CA -0.340 53.414 54.000 -0.410 0.000 0.992 254 D CB 2.717 43.096 40.800 -0.700 0.000 1.145 254 D HN 0.491 8.335 8.370 -0.878 0.000 0.523 255 D N -0.259 120.207 120.400 0.109 0.000 2.454 255 D HA 0.331 nan 4.640 nan 0.000 0.247 255 D C -1.686 174.897 176.300 0.471 0.000 1.129 255 D CA -1.561 52.612 54.000 0.289 0.000 0.877 255 D CB 1.487 42.284 40.800 -0.005 0.000 1.082 255 D HN 0.391 8.684 8.370 0.051 0.107 0.537 256 Y N 7.764 128.346 120.300 0.469 0.000 2.367 256 Y HA 0.356 nan 4.550 nan 0.000 0.342 256 Y C -2.158 173.976 175.900 0.390 0.000 0.979 256 Y CA -1.014 57.340 58.100 0.423 0.000 1.161 256 Y CB 1.736 40.457 38.460 0.436 0.000 1.155 256 Y HN 0.731 9.446 8.280 0.725 0.000 0.503 257 Q N 6.303 126.063 119.800 -0.065 0.000 2.316 257 Q HA 0.603 nan 4.340 nan 0.000 0.264 257 Q C -1.851 174.025 176.000 -0.207 0.000 0.987 257 Q CA -1.631 54.183 55.803 0.019 0.000 0.852 257 Q CB 3.350 32.176 28.738 0.146 0.000 1.287 257 Q HN 1.096 9.169 8.270 -0.137 0.115 0.448 258 L N 4.131 125.321 121.223 -0.055 0.000 2.333 258 L HA 0.651 nan 4.340 nan 0.000 0.280 258 L C -2.072 174.871 176.870 0.123 0.000 1.004 258 L CA -0.842 53.910 54.840 -0.147 0.000 0.820 258 L CB 1.766 43.571 42.059 -0.423 0.000 1.247 258 L HN 0.540 8.848 8.230 0.131 0.000 0.416 259 H N -1.545 117.698 119.070 0.288 0.000 2.930 259 H HA 0.586 nan 4.556 nan 0.000 0.371 259 H C -2.248 173.343 175.328 0.439 0.000 1.169 259 H CA -2.374 53.888 56.048 0.357 0.000 1.157 259 H CB 3.441 33.323 29.762 0.200 0.000 1.789 259 H HN 0.341 8.549 8.280 -0.120 0.000 0.547 260 W N 3.484 124.908 121.300 0.206 0.000 2.335 260 W HA -0.006 nan 4.660 nan 0.000 0.306 260 W C -0.165 176.305 176.519 -0.082 0.000 1.216 260 W CA -1.146 56.070 57.345 -0.216 0.000 1.237 260 W CB 0.838 29.980 29.460 -0.530 0.000 1.243 260 W HN -0.016 8.499 8.180 0.557 0.000 0.493 261 T N 4.769 119.071 114.554 -0.419 0.000 3.330 261 T HA 0.068 nan 4.350 nan 0.000 0.249 261 T C 1.217 175.489 174.700 -0.713 0.000 0.980 261 T CA -1.152 60.708 62.100 -0.399 0.000 0.920 261 T CB -0.352 68.346 68.868 -0.283 0.000 1.065 261 T HN 0.604 8.544 8.240 -0.499 0.000 0.588 262 S N -0.292 114.672 115.700 -1.226 0.000 2.025 262 S HA -0.355 nan 4.470 nan 0.000 0.231 262 S C 0.413 174.315 174.600 -1.163 0.000 1.075 262 S CA 3.243 60.821 58.200 -1.038 0.000 1.586 262 S CB -1.059 61.917 63.200 -0.373 0.000 2.055 262 S HN 0.501 7.814 8.310 -1.467 0.116 0.569 263 T N -4.153 109.727 114.554 -1.123 0.000 3.038 263 T HA 0.088 nan 4.350 nan 0.000 0.244 263 T C 0.063 174.166 174.700 -0.994 0.000 1.016 263 T CA 0.346 61.981 62.100 -0.775 0.000 1.098 263 T CB 1.793 70.416 68.868 -0.409 0.000 0.954 263 T HN 0.069 7.620 8.240 -0.974 0.105 0.469 264 N N -1.012 117.021 118.700 -1.112 0.000 2.902 264 N HA 0.355 nan 4.740 nan 0.000 0.268 264 N C -1.843 173.413 175.510 -0.423 0.000 1.450 264 N CA -0.717 51.986 53.050 -0.578 0.000 0.819 264 N CB 1.867 40.334 38.487 -0.034 0.000 1.540 264 N HN -0.586 7.165 8.380 -1.049 0.000 0.545 265 W N -1.750 119.710 121.300 0.266 0.000 2.283 265 W HA 0.167 nan 4.660 nan 0.000 0.341 265 W C -0.314 176.266 176.519 0.101 0.000 1.206 265 W CA -0.755 56.744 57.345 0.258 0.000 1.294 265 W CB 1.461 31.054 29.460 0.221 0.000 1.154 265 W HN 0.412 8.919 8.180 0.545 0.000 0.613 266 K N 0.483 121.045 120.400 0.270 0.000 2.507 266 K HA 0.406 nan 4.320 nan 0.000 0.252 266 K C -1.149 175.328 176.600 -0.206 0.000 0.943 266 K CA -1.399 54.864 56.287 -0.040 0.000 0.808 266 K CB 3.303 35.710 32.500 -0.155 0.000 1.142 266 K HN 0.505 8.992 8.250 0.394 0.000 0.426 267 G N 3.959 112.656 108.800 -0.172 0.000 2.356 267 G HA2 0.615 nan 3.960 nan 0.000 0.322 267 G HA3 0.615 nan 3.960 nan 0.000 0.322 267 G C -1.940 172.933 174.900 -0.046 0.000 1.125 267 G CA -1.180 43.793 45.100 -0.212 0.000 0.885 267 G HN 0.732 8.925 8.290 -0.161 0.000 0.467 268 T N 5.402 119.921 114.554 -0.058 0.000 3.011 268 T HA 0.253 nan 4.350 nan 0.000 0.303 268 T C -2.024 172.825 174.700 0.248 0.000 0.997 268 T CA 0.367 62.607 62.100 0.234 0.000 1.007 268 T CB 2.583 71.570 68.868 0.198 0.000 1.017 268 T HN 0.074 8.090 8.240 -0.374 0.000 0.443 269 N N 5.368 124.303 118.700 0.392 0.000 2.446 269 N HA 0.446 nan 4.740 nan 0.000 0.265 269 N C -0.793 174.885 175.510 0.279 0.000 0.975 269 N CA -0.792 52.528 53.050 0.450 0.000 0.928 269 N CB 1.917 40.742 38.487 0.563 0.000 1.160 269 N HN 0.185 8.820 8.380 0.424 0.000 0.495 270 T N 9.676 124.355 114.554 0.208 0.000 2.727 270 T HA 0.216 nan 4.350 nan 0.000 0.298 270 T C -0.397 174.312 174.700 0.016 0.000 0.942 270 T CA -0.495 61.646 62.100 0.068 0.000 0.997 270 T CB 0.399 69.260 68.868 -0.011 0.000 0.917 270 T HN 0.730 9.007 8.240 0.254 0.115 0.487 271 K N 5.909 126.313 120.400 0.005 0.000 2.319 271 K HA -0.223 nan 4.320 nan 0.000 0.265 271 K C -0.355 176.173 176.600 -0.120 0.000 1.000 271 K CA 1.239 57.502 56.287 -0.039 0.000 0.943 271 K CB 0.352 32.847 32.500 -0.007 0.000 0.950 271 K HN 0.412 8.675 8.250 0.022 0.000 0.485 272 D N 0.306 120.616 120.400 -0.150 0.000 2.739 272 D HA -0.354 nan 4.640 nan 0.000 0.230 272 D C -0.174 176.001 176.300 -0.209 0.000 1.167 272 D CA 1.284 55.190 54.000 -0.158 0.000 0.640 272 D CB -1.858 38.878 40.800 -0.106 0.000 1.045 272 D HN 0.183 8.690 8.370 -0.158 -0.231 0.421 273 K N -1.936 118.273 120.400 -0.319 0.000 2.044 273 K HA -0.180 nan 4.320 nan 0.000 0.210 273 K C -0.056 176.136 176.600 -0.679 0.000 1.049 273 K CA 2.229 58.137 56.287 -0.631 0.000 0.927 273 K CB 0.727 32.591 32.500 -1.060 0.000 0.713 273 K HN -0.110 7.940 8.250 -0.284 0.029 0.443 274 W N -5.488 115.725 121.300 -0.145 0.000 2.850 274 W HA 0.301 nan 4.660 nan 0.000 0.349 274 W C -1.243 175.207 176.519 -0.116 0.000 1.133 274 W CA -1.194 56.075 57.345 -0.127 0.000 1.117 274 W CB 3.557 32.926 29.460 -0.151 0.000 1.442 274 W HN -0.144 7.906 8.180 -0.036 0.108 0.575 275 T N 3.321 117.977 114.554 0.170 0.000 3.335 275 T HA 0.117 nan 4.350 nan 0.000 0.321 275 T C -2.020 172.720 174.700 0.067 0.000 0.960 275 T CA 0.099 62.244 62.100 0.074 0.000 1.034 275 T CB 1.930 70.821 68.868 0.038 0.000 1.040 275 T HN -0.016 8.361 8.240 0.229 0.000 0.454 276 D N 7.369 127.798 120.400 0.049 0.000 2.233 276 D HA 0.368 nan 4.640 nan 0.000 0.240 276 D C -1.277 175.061 176.300 0.063 0.000 1.074 276 D CA -0.674 53.352 54.000 0.043 0.000 0.838 276 D CB 2.065 42.882 40.800 0.028 0.000 1.124 276 D HN 0.547 8.942 8.370 0.041 0.000 0.475 277 R N 2.006 122.541 120.500 0.059 0.000 2.599 277 R HA 0.625 nan 4.340 nan 0.000 0.295 277 R C -1.042 175.299 176.300 0.067 0.000 0.963 277 R CA -1.184 54.962 56.100 0.078 0.000 0.883 277 R CB 2.914 33.254 30.300 0.066 0.000 1.171 277 R HN 0.323 8.619 8.270 0.044 0.000 0.450 278 S N 3.433 119.191 115.700 0.097 0.000 2.653 278 S HA 0.212 nan 4.470 nan 0.000 0.272 278 S C -1.721 172.927 174.600 0.080 0.000 1.221 278 S CA -1.334 56.899 58.200 0.056 0.000 1.149 278 S CB 0.735 63.950 63.200 0.026 0.000 1.029 278 S HN 0.801 9.199 8.310 0.147 0.000 0.481 279 S N 5.843 121.576 115.700 0.056 0.000 2.508 279 S HA 0.492 nan 4.470 nan 0.000 0.284 279 S C -1.330 173.286 174.600 0.028 0.000 1.192 279 S CA -0.949 57.293 58.200 0.069 0.000 1.070 279 S CB 1.229 64.464 63.200 0.058 0.000 1.004 279 S HN 0.438 8.769 8.310 0.035 0.000 0.493 280 E N 4.494 124.723 120.200 0.049 0.000 2.343 280 E HA 0.226 nan 4.350 nan 0.000 0.278 280 E C -2.441 174.145 176.600 -0.023 0.000 0.910 280 E CA -0.902 55.469 56.400 -0.048 0.000 0.757 280 E CB 3.665 33.278 29.700 -0.145 0.000 1.218 280 E HN 0.137 8.567 8.360 0.118 0.000 0.435 281 R N 4.707 125.130 120.500 -0.128 0.000 2.393 281 R HA 0.651 nan 4.340 nan 0.000 0.310 281 R C -1.332 174.861 176.300 -0.179 0.000 0.968 281 R CA -0.727 55.349 56.100 -0.040 0.000 0.867 281 R CB 1.576 31.868 30.300 -0.013 0.000 1.124 281 R HN 0.302 8.470 8.270 -0.170 0.000 0.450 282 Y N 4.971 125.267 120.300 -0.006 0.000 2.549 282 Y HA 0.503 nan 4.550 nan 0.000 0.339 282 Y C -1.901 173.975 175.900 -0.039 0.000 1.053 282 Y CA -1.699 56.383 58.100 -0.030 0.000 1.105 282 Y CB 4.392 42.824 38.460 -0.046 0.000 1.258 282 Y HN 0.808 9.289 8.280 0.336 0.000 0.478 283 K N 0.846 121.308 120.400 0.104 0.000 2.292 283 K HA 0.743 nan 4.320 nan 0.000 0.257 283 K C -1.477 175.099 176.600 -0.039 0.000 0.940 283 K CA -1.328 54.976 56.287 0.028 0.000 0.811 283 K CB 3.014 35.519 32.500 0.008 0.000 1.120 283 K HN 0.805 9.122 8.250 0.111 0.000 0.428 284 I N 6.428 126.952 120.570 -0.077 0.000 2.355 284 I HA 0.336 nan 4.170 nan 0.000 0.288 284 I C -2.027 173.970 176.117 -0.199 0.000 0.999 284 I CA -0.609 60.562 61.300 -0.216 0.000 1.163 284 I CB 1.831 39.604 38.000 -0.378 0.000 1.316 284 I HN 0.905 9.102 8.210 -0.023 0.000 0.454 285 D N 8.117 128.388 120.400 -0.215 0.000 2.473 285 D HA 0.249 nan 4.640 nan 0.000 0.226 285 D C 0.374 176.540 176.300 -0.224 0.000 1.089 285 D CA -1.972 51.943 54.000 -0.142 0.000 0.883 285 D CB 0.274 40.995 40.800 -0.132 0.000 1.029 285 D HN 0.403 8.633 8.370 -0.233 0.000 0.517 286 W N 5.812 127.083 121.300 -0.049 0.000 2.595 286 W HA -0.203 nan 4.660 nan 0.000 0.257 286 W C 0.872 177.310 176.519 -0.134 0.000 1.267 286 W CA 2.248 59.562 57.345 -0.053 0.000 1.300 286 W CB 0.251 29.750 29.460 0.065 0.000 1.120 286 W HN 0.380 8.733 8.180 0.288 0.000 0.618 287 E N -2.581 117.671 120.200 0.086 0.000 2.060 287 E HA -0.104 nan 4.350 nan 0.000 0.189 287 E C 1.097 177.659 176.600 -0.063 0.000 0.974 287 E CA 2.068 58.481 56.400 0.022 0.000 0.808 287 E CB 0.104 29.822 29.700 0.029 0.000 0.768 287 E HN -0.489 8.063 8.360 0.092 -0.137 0.453 288 K N -3.143 117.189 120.400 -0.115 0.000 2.426 288 K HA 0.014 nan 4.320 nan 0.000 0.193 288 K C -0.799 175.635 176.600 -0.277 0.000 1.028 288 K CA -0.018 56.182 56.287 -0.145 0.000 1.047 288 K CB 0.754 33.188 32.500 -0.110 0.000 0.821 288 K HN -0.708 7.759 8.250 -0.100 -0.277 0.513 289 E N -3.207 116.681 120.200 -0.520 0.000 2.252 289 E HA -0.399 nan 4.350 nan 0.000 0.199 289 E C -1.700 174.351 176.600 -0.915 0.000 1.352 289 E CA 0.912 56.608 56.400 -1.175 0.000 0.682 289 E CB -2.056 27.198 29.700 -0.742 0.000 1.142 289 E HN -0.340 7.689 8.360 -0.423 0.076 0.367 290 E N -6.459 113.327 120.200 -0.689 0.000 2.412 290 E HA 0.433 nan 4.350 nan 0.000 0.279 290 E C -2.611 173.821 176.600 -0.280 0.000 0.984 290 E CA -2.436 53.819 56.400 -0.243 0.000 0.788 290 E CB 3.915 33.561 29.700 -0.090 0.000 1.277 290 E HN -0.351 7.581 8.360 -0.713 0.000 0.455 291 M N 1.015 120.354 119.600 -0.435 0.000 2.395 291 M HA 0.663 nan 4.480 nan 0.000 0.307 291 M C -1.833 174.387 176.300 -0.132 0.000 1.091 291 M CA -0.819 54.218 55.300 -0.437 0.000 0.919 291 M CB 3.684 35.690 32.600 -0.990 0.000 1.662 291 M HN -0.104 7.951 8.290 -0.392 0.000 0.440 292 T N 0.910 115.457 114.554 -0.012 0.000 2.883 292 T HA 0.586 nan 4.350 nan 0.000 0.301 292 T C -2.403 172.336 174.700 0.064 0.000 1.158 292 T CA -1.506 60.626 62.100 0.054 0.000 1.007 292 T CB 2.685 71.560 68.868 0.013 0.000 1.186 292 T HN 0.595 8.819 8.240 -0.026 0.000 0.499 293 N N 0.000 118.693 118.700 -0.012 0.000 1.763 293 N HA 0.000 nan 4.740 nan 0.000 0.220 293 N CA 0.000 52.928 53.050 -0.203 0.000 0.885 293 N CB 0.000 38.176 38.487 -0.518 0.000 1.341 293 N HN 0.000 8.388 8.380 0.013 0.000 0.667