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_D 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 1.351 121.753 120.400 0.003 0.000 2.158 2 D HA -0.361 nan 4.640 nan 0.000 0.197 2 D C 1.538 177.840 176.300 0.003 0.000 0.995 2 D CA 3.317 57.319 54.000 0.003 0.000 0.846 2 D CB -0.245 40.555 40.800 0.001 0.000 0.941 2 D HN 0.491 8.861 8.370 0.000 0.000 0.456 3 S N -1.341 114.361 115.700 0.003 0.000 2.402 3 S HA -0.218 nan 4.470 nan 0.000 0.229 3 S C 2.015 176.618 174.600 0.005 0.000 1.021 3 S CA 2.551 60.754 58.200 0.003 0.000 0.974 3 S CB -0.282 62.920 63.200 0.003 0.000 0.800 3 S HN 0.133 8.425 8.310 0.002 0.019 0.484 4 D N 1.641 122.044 120.400 0.006 0.000 2.269 4 D HA -0.100 nan 4.640 nan 0.000 0.208 4 D C 0.548 176.852 176.300 0.006 0.000 0.963 4 D CA 2.558 56.562 54.000 0.007 0.000 0.864 4 D CB 0.235 41.040 40.800 0.008 0.000 0.936 4 D HN -0.232 8.007 8.370 0.006 0.134 0.505 5 I N -7.271 113.303 120.570 0.006 0.000 3.877 5 I HA 0.200 nan 4.170 nan 0.000 0.332 5 I C -0.929 175.192 176.117 0.005 0.000 1.525 5 I CA -0.710 60.593 61.300 0.006 0.000 1.146 5 I CB -0.527 37.477 38.000 0.007 0.000 1.137 5 I HN -0.728 7.336 8.210 0.006 0.149 0.424 6 N N -1.919 116.784 118.700 0.005 0.000 2.747 6 N HA -0.455 nan 4.740 nan 0.000 0.249 6 N C -1.113 174.400 175.510 0.004 0.000 1.107 6 N CA 1.666 54.718 53.050 0.004 0.000 0.707 6 N CB -1.352 37.138 38.487 0.004 0.000 1.054 6 N HN -0.354 7.948 8.380 0.005 0.081 0.555 7 I N -1.451 119.121 120.570 0.004 0.000 2.530 7 I HA 0.049 nan 4.170 nan 0.000 0.297 7 I C -1.093 175.025 176.117 0.003 0.000 1.011 7 I CA -1.398 59.905 61.300 0.004 0.000 1.107 7 I CB 1.840 39.843 38.000 0.005 0.000 1.285 7 I HN -0.385 7.827 8.210 0.004 0.000 0.436 8 K N 5.655 126.057 120.400 0.003 0.000 2.511 8 K HA -0.133 nan 4.320 nan 0.000 0.280 8 K C -0.118 176.482 176.600 0.001 0.000 1.008 8 K CA 0.857 57.145 56.287 0.002 0.000 1.050 8 K CB 0.510 33.011 32.500 0.002 0.000 0.889 8 K HN 0.167 8.419 8.250 0.003 0.000 0.484 9 T N 6.118 120.671 114.554 -0.000 0.000 2.866 9 T HA -0.238 nan 4.350 nan 0.000 0.293 9 T C 1.180 175.878 174.700 -0.004 0.000 1.005 9 T CA 1.724 63.823 62.100 -0.002 0.000 1.162 9 T CB -0.458 68.408 68.868 -0.003 0.000 0.968 9 T HN 0.109 8.349 8.240 -0.000 0.000 0.530 10 G N 7.403 116.199 108.800 -0.006 0.000 2.179 10 G HA2 -0.374 nan 3.960 nan 0.000 0.260 10 G HA3 -0.374 nan 3.960 nan 0.000 0.260 10 G C 1.010 175.907 174.900 -0.005 0.000 0.977 10 G CA 0.965 46.060 45.100 -0.008 0.000 0.641 10 G HN 0.334 8.863 8.290 -0.006 -0.243 0.533 11 T N 3.190 117.743 114.554 -0.001 0.000 2.759 11 T HA -0.195 nan 4.350 nan 0.000 0.269 11 T C 1.364 176.066 174.700 0.004 0.000 1.042 11 T CA 3.605 65.707 62.100 0.002 0.000 1.140 11 T CB -0.164 68.707 68.868 0.004 0.000 0.864 11 T HN -0.026 8.146 8.240 -0.001 0.067 0.455 12 T N -4.622 109.933 114.554 0.002 0.000 3.107 12 T HA 0.239 nan 4.350 nan 0.000 0.249 12 T C 0.080 174.778 174.700 -0.004 0.000 1.096 12 T CA -0.854 61.249 62.100 0.006 0.000 1.012 12 T CB -0.062 68.811 68.868 0.008 0.000 0.977 12 T HN 0.120 8.341 8.240 0.000 0.019 0.527 13 D N 3.333 123.725 120.400 -0.014 0.000 2.304 13 D HA 0.119 nan 4.640 nan 0.000 0.247 13 D C -0.206 176.069 176.300 -0.042 0.000 1.089 13 D CA 0.136 54.118 54.000 -0.031 0.000 0.910 13 D CB 0.942 41.724 40.800 -0.029 0.000 1.199 13 D HN -0.488 7.702 8.370 -0.010 0.174 0.426 14 I N -0.418 120.104 120.570 -0.081 0.000 2.577 14 I HA 0.023 nan 4.170 nan 0.000 0.300 14 I C 0.837 176.914 176.117 -0.067 0.000 0.990 14 I CA 0.371 61.603 61.300 -0.114 0.000 1.283 14 I CB 1.217 39.061 38.000 -0.261 0.000 1.411 14 I HN 0.010 8.168 8.210 -0.088 0.000 0.515 15 G N 4.981 113.756 108.800 -0.041 0.000 2.229 15 G HA2 -0.223 nan 3.960 nan 0.000 0.189 15 G HA3 -0.223 nan 3.960 nan 0.000 0.189 15 G C -0.591 174.311 174.900 0.004 0.000 1.000 15 G CA -0.313 44.780 45.100 -0.011 0.000 0.663 15 G HN 0.238 8.770 8.290 -0.039 -0.266 0.493 16 S N 2.221 117.923 115.700 0.003 0.000 2.565 16 S HA 0.018 nan 4.470 nan 0.000 0.276 16 S C 0.174 174.785 174.600 0.017 0.000 1.326 16 S CA -0.043 58.163 58.200 0.009 0.000 1.045 16 S CB 0.602 63.806 63.200 0.007 0.000 0.918 16 S HN -0.328 7.980 8.310 -0.003 0.000 0.505 17 N N 0.846 119.556 118.700 0.018 0.000 2.708 17 N HA -0.266 nan 4.740 nan 0.000 0.249 17 N C -1.115 174.412 175.510 0.028 0.000 1.097 17 N CA 1.234 54.296 53.050 0.021 0.000 0.710 17 N CB -0.205 38.294 38.487 0.019 0.000 1.032 17 N HN 0.491 8.880 8.380 0.015 0.000 0.551 18 T N 0.417 114.990 114.554 0.032 0.000 2.824 18 T HA 0.176 nan 4.350 nan 0.000 0.282 18 T C -0.359 174.367 174.700 0.043 0.000 0.993 18 T CA -0.355 61.770 62.100 0.042 0.000 0.967 18 T CB 2.424 71.322 68.868 0.051 0.000 0.960 18 T HN -0.394 7.837 8.240 0.028 0.027 0.441 19 T N 6.784 121.365 114.554 0.045 0.000 2.727 19 T HA 0.078 nan 4.350 nan 0.000 0.295 19 T C -0.551 174.186 174.700 0.062 0.000 0.915 19 T CA 0.273 62.399 62.100 0.044 0.000 1.066 19 T CB 0.121 69.011 68.868 0.036 0.000 0.891 19 T HN 0.255 8.522 8.240 0.044 0.000 0.516 20 V N 6.193 126.146 119.914 0.065 0.000 2.465 20 V HA 0.073 nan 4.120 nan 0.000 0.279 20 V C -0.702 175.446 176.094 0.090 0.000 1.045 20 V CA -0.681 61.671 62.300 0.088 0.000 0.938 20 V CB 0.548 32.416 31.823 0.076 0.000 0.986 20 V HN 0.410 8.632 8.190 0.053 0.000 0.467 21 K N 7.569 128.052 120.400 0.138 0.000 2.240 21 K HA 0.442 nan 4.320 nan 0.000 0.271 21 K C -1.017 175.678 176.600 0.159 0.000 1.018 21 K CA -1.117 55.253 56.287 0.140 0.000 0.874 21 K CB 1.142 33.724 32.500 0.136 0.000 1.098 21 K HN -0.060 8.305 8.250 0.191 0.000 0.458 22 T N -2.221 112.326 114.554 -0.012 0.000 2.927 22 T HA 0.819 nan 4.350 nan 0.000 0.286 22 T C -0.854 173.493 174.700 -0.588 0.000 1.040 22 T CA -3.101 58.799 62.100 -0.334 0.000 1.010 22 T CB 2.934 71.656 68.868 -0.242 0.000 1.177 22 T HN 0.278 8.518 8.240 0.001 0.000 0.546 23 G N -2.252 105.840 108.800 -1.180 0.000 2.489 23 G HA2 0.084 nan 3.960 nan 0.000 0.291 23 G HA3 0.084 nan 3.960 nan 0.000 0.291 23 G C -3.323 171.158 174.900 -0.699 0.000 1.487 23 G CA 0.475 45.040 45.100 -0.891 0.000 0.795 23 G HN -0.230 7.154 8.290 -1.511 0.000 0.513 24 D N 0.261 120.541 120.400 -0.200 0.000 2.498 24 D HA 0.777 nan 4.640 nan 0.000 0.247 24 D C -1.144 175.191 176.300 0.058 0.000 1.070 24 D CA -0.469 53.524 54.000 -0.011 0.000 0.842 24 D CB 3.312 44.151 40.800 0.064 0.000 1.361 24 D HN 0.026 8.324 8.370 -0.120 0.000 0.484 25 L N 4.463 125.741 121.223 0.090 0.000 2.415 25 L HA 0.355 nan 4.340 nan 0.000 0.268 25 L C -1.840 175.088 176.870 0.098 0.000 0.984 25 L CA -1.153 53.772 54.840 0.141 0.000 0.853 25 L CB 1.572 43.785 42.059 0.257 0.000 1.215 25 L HN 0.582 8.852 8.230 0.068 0.000 0.419 26 V N 5.354 125.309 119.914 0.068 0.000 2.483 26 V HA 0.538 nan 4.120 nan 0.000 0.295 26 V C -0.518 175.591 176.094 0.025 0.000 1.035 26 V CA -0.522 61.785 62.300 0.012 0.000 0.896 26 V CB 2.057 33.900 31.823 0.034 0.000 0.986 26 V HN 0.155 8.392 8.190 0.078 0.000 0.447 27 T N 7.917 122.455 114.554 -0.026 0.000 2.933 27 T HA 0.357 nan 4.350 nan 0.000 0.305 27 T C -2.787 171.938 174.700 0.042 0.000 1.092 27 T CA -0.420 61.682 62.100 0.004 0.000 1.008 27 T CB 3.028 71.867 68.868 -0.049 0.000 1.102 27 T HN 0.644 8.812 8.240 -0.120 0.000 0.469 28 Y N 4.594 124.892 120.300 -0.003 0.000 2.326 28 Y HA 0.374 nan 4.550 nan 0.000 0.329 28 Y C -2.079 173.829 175.900 0.014 0.000 0.973 28 Y CA -1.829 56.296 58.100 0.041 0.000 1.162 28 Y CB 2.256 40.787 38.460 0.118 0.000 1.147 28 Y HN 0.215 8.581 8.280 0.142 0.000 0.456 29 D N 9.147 129.140 120.400 -0.679 0.000 2.411 29 D HA 0.157 nan 4.640 nan 0.000 0.225 29 D C -0.058 175.756 176.300 -0.810 0.000 1.156 29 D CA -1.309 52.376 54.000 -0.523 0.000 0.874 29 D CB 1.381 42.003 40.800 -0.297 0.000 1.034 29 D HN 0.067 8.076 8.370 -0.601 0.000 0.502 30 K N 5.844 125.905 120.400 -0.565 0.000 2.009 30 K HA -0.279 nan 4.320 nan 0.000 0.210 30 K C 2.179 178.694 176.600 -0.142 0.000 1.049 30 K CA 2.378 58.506 56.287 -0.266 0.000 0.929 30 K CB -0.673 31.839 32.500 0.020 0.000 0.714 30 K HN 0.435 8.479 8.250 -0.345 0.000 0.440 31 E N -1.287 118.842 120.200 -0.117 0.000 2.085 31 E HA -0.222 nan 4.350 nan 0.000 0.194 31 E C 1.664 178.219 176.600 -0.075 0.000 0.994 31 E CA 2.133 58.489 56.400 -0.073 0.000 0.801 31 E CB -0.048 29.616 29.700 -0.060 0.000 0.743 31 E HN 0.177 8.493 8.360 -0.125 -0.032 0.453 32 N N -3.689 114.949 118.700 -0.104 0.000 2.353 32 N HA 0.057 nan 4.740 nan 0.000 0.185 32 N C 0.091 175.579 175.510 -0.036 0.000 1.098 32 N CA 0.302 53.315 53.050 -0.061 0.000 0.872 32 N CB 1.055 39.518 38.487 -0.041 0.000 0.970 32 N HN -0.325 8.303 8.380 -0.150 -0.339 0.467 33 G N 0.183 108.931 108.800 -0.085 0.000 2.350 33 G HA2 -0.497 nan 3.960 nan 0.000 0.298 33 G HA3 -0.497 nan 3.960 nan 0.000 0.298 33 G C -2.195 172.768 174.900 0.106 0.000 1.037 33 G CA 0.772 45.898 45.100 0.042 0.000 1.074 33 G HN -0.054 7.966 8.290 -0.175 0.165 0.511 34 M N -0.658 118.931 119.600 -0.018 0.000 2.165 34 M HA 0.300 nan 4.480 nan 0.000 0.283 34 M C -2.090 174.293 176.300 0.137 0.000 0.978 34 M CA -0.517 54.849 55.300 0.110 0.000 0.948 34 M CB 3.676 36.324 32.600 0.080 0.000 1.599 34 M HN -0.540 7.567 8.290 -0.305 0.000 0.450 35 H N 5.715 124.922 119.070 0.230 0.000 2.705 35 H HA 0.331 nan 4.556 nan 0.000 0.291 35 H C -1.603 173.771 175.328 0.078 0.000 1.085 35 H CA -0.886 55.314 56.048 0.252 0.000 1.357 35 H CB 1.524 31.407 29.762 0.202 0.000 1.419 35 H HN 0.673 9.192 8.280 0.398 0.000 0.462 36 K N 7.778 127.974 120.400 -0.339 0.000 2.182 36 K HA 0.407 nan 4.320 nan 0.000 0.262 36 K C -2.009 174.359 176.600 -0.386 0.000 0.957 36 K CA -1.556 54.458 56.287 -0.456 0.000 0.842 36 K CB 2.189 34.264 32.500 -0.709 0.000 1.099 36 K HN 0.906 9.014 8.250 -0.236 0.000 0.438 37 K N 3.286 123.560 120.400 -0.210 0.000 2.535 37 K HA 0.539 nan 4.320 nan 0.000 0.250 37 K C -2.459 174.142 176.600 0.001 0.000 0.948 37 K CA -0.813 55.405 56.287 -0.114 0.000 0.796 37 K CB 3.398 35.825 32.500 -0.122 0.000 1.216 37 K HN -0.164 8.039 8.250 -0.078 0.000 0.432 38 V N 6.609 126.525 119.914 0.002 0.000 2.384 38 V HA 0.697 nan 4.120 nan 0.000 0.287 38 V C -1.882 174.238 176.094 0.044 0.000 1.020 38 V CA -1.018 61.272 62.300 -0.016 0.000 0.850 38 V CB 1.367 33.052 31.823 -0.229 0.000 0.987 38 V HN 0.542 8.736 8.190 0.005 0.000 0.436 39 F N 9.972 129.875 119.950 -0.078 0.000 2.426 39 F HA 0.809 nan 4.527 nan 0.000 0.348 39 F C -2.678 173.064 175.800 -0.097 0.000 1.124 39 F CA -2.497 55.425 58.000 -0.129 0.000 1.008 39 F CB 3.059 41.986 39.000 -0.122 0.000 1.139 39 F HN 0.427 8.821 8.300 0.156 0.000 0.452 40 Y N 4.120 123.936 120.300 -0.808 0.000 2.587 40 Y HA 0.840 nan 4.550 nan 0.000 0.337 40 Y C -2.427 173.014 175.900 -0.765 0.000 1.065 40 Y CA -3.635 54.066 58.100 -0.665 0.000 1.126 40 Y CB 3.023 41.187 38.460 -0.494 0.000 1.279 40 Y HN 0.633 8.166 8.280 -1.245 0.000 0.489 41 S N -0.328 115.214 115.700 -0.264 0.000 2.720 41 S HA 0.354 nan 4.470 nan 0.000 0.278 41 S C -1.456 173.098 174.600 -0.078 0.000 1.172 41 S CA -0.639 57.472 58.200 -0.147 0.000 1.019 41 S CB 2.121 65.251 63.200 -0.117 0.000 1.049 41 S HN 0.019 8.192 8.310 -0.229 0.000 0.483 42 F N 5.643 125.637 119.950 0.074 0.000 2.420 42 F HA 0.378 nan 4.527 nan 0.000 0.352 42 F C -0.915 174.934 175.800 0.081 0.000 1.108 42 F CA 0.290 58.332 58.000 0.071 0.000 1.162 42 F CB 1.442 40.473 39.000 0.052 0.000 1.118 42 F HN 0.919 9.491 8.300 0.453 0.000 0.510 43 I N 5.154 125.885 120.570 0.268 0.000 2.411 43 I HA 0.144 nan 4.170 nan 0.000 0.284 43 I C -2.033 174.208 176.117 0.206 0.000 1.012 43 I CA -0.657 60.751 61.300 0.180 0.000 1.119 43 I CB 2.099 40.157 38.000 0.097 0.000 1.261 43 I HN 0.613 8.882 8.210 0.277 0.107 0.448 44 D N 7.964 128.472 120.400 0.180 0.000 2.485 44 D HA 0.068 nan 4.640 nan 0.000 0.256 44 D C -1.728 174.642 176.300 0.117 0.000 1.141 44 D CA -2.138 51.961 54.000 0.164 0.000 0.942 44 D CB 0.300 41.190 40.800 0.149 0.000 1.003 44 D HN 0.296 8.762 8.370 0.159 0.000 0.507 45 D N 3.933 124.404 120.400 0.119 0.000 2.339 45 D HA 0.010 nan 4.640 nan 0.000 0.241 45 D C 0.900 177.268 176.300 0.112 0.000 1.183 45 D CA -1.057 53.002 54.000 0.098 0.000 0.859 45 D CB 0.894 41.742 40.800 0.080 0.000 1.067 45 D HN -0.253 8.201 8.370 0.140 0.000 0.484 46 K N 6.400 126.847 120.400 0.078 0.000 2.360 46 K HA -0.218 nan 4.320 nan 0.000 0.201 46 K C 0.945 177.580 176.600 0.059 0.000 1.046 46 K CA 1.626 57.950 56.287 0.061 0.000 0.945 46 K CB -0.469 32.056 32.500 0.042 0.000 0.750 46 K HN 0.444 8.733 8.250 0.066 0.000 0.464 47 N N -2.697 116.048 118.700 0.074 0.000 2.398 47 N HA -0.016 nan 4.740 nan 0.000 0.188 47 N C -0.860 174.719 175.510 0.115 0.000 1.122 47 N CA 0.444 53.537 53.050 0.071 0.000 0.866 47 N CB 0.544 39.067 38.487 0.060 0.000 0.970 47 N HN -0.636 7.990 8.380 0.078 -0.199 0.462 48 H N 1.243 120.321 119.070 0.012 0.000 2.492 48 H HA 0.195 nan 4.556 nan 0.000 0.345 48 H C 0.157 175.487 175.328 0.003 0.000 1.136 48 H CA -0.475 55.578 56.048 0.009 0.000 1.202 48 H CB 3.100 32.873 29.762 0.018 0.000 1.524 48 H HN -0.361 7.832 8.280 0.180 0.195 0.506 49 N N 4.162 122.576 118.700 -0.476 0.000 2.571 49 N HA -0.213 nan 4.740 nan 0.000 0.189 49 N C -0.543 174.817 175.510 -0.249 0.000 1.154 49 N CA 1.135 54.002 53.050 -0.305 0.000 0.907 49 N CB -0.022 38.309 38.487 -0.260 0.000 0.977 49 N HN 0.441 8.361 8.380 -0.766 0.000 0.449 50 K N -2.680 117.573 120.400 -0.245 0.000 2.536 50 K HA 0.263 nan 4.320 nan 0.000 0.269 50 K C -1.331 175.320 176.600 0.085 0.000 0.965 50 K CA -1.249 54.987 56.287 -0.085 0.000 0.860 50 K CB 3.909 36.349 32.500 -0.101 0.000 1.423 50 K HN -0.752 7.200 8.250 -0.394 0.062 0.438 51 K N 0.283 120.694 120.400 0.019 0.000 2.154 51 K HA 0.284 nan 4.320 nan 0.000 0.264 51 K C -0.927 175.798 176.600 0.207 0.000 1.008 51 K CA 0.143 56.517 56.287 0.145 0.000 0.937 51 K CB 1.310 33.902 32.500 0.153 0.000 1.002 51 K HN 0.287 8.477 8.250 -0.100 0.000 0.469 52 L N -0.709 120.716 121.223 0.337 0.000 2.354 52 L HA 0.835 nan 4.340 nan 0.000 0.269 52 L C -1.901 175.170 176.870 0.335 0.000 1.005 52 L CA -1.417 53.608 54.840 0.309 0.000 0.819 52 L CB 3.755 45.909 42.059 0.158 0.000 1.311 52 L HN 0.422 8.855 8.230 0.338 0.000 0.423 53 L N 3.347 124.703 121.223 0.221 0.000 2.404 53 L HA 0.613 nan 4.340 nan 0.000 0.272 53 L C -2.515 174.308 176.870 -0.078 0.000 0.980 53 L CA -0.812 53.931 54.840 -0.162 0.000 0.836 53 L CB 3.193 44.959 42.059 -0.488 0.000 1.238 53 L HN 0.248 8.644 8.230 0.277 0.000 0.408 54 V N 8.263 128.115 119.914 -0.103 0.000 2.394 54 V HA 0.588 nan 4.120 nan 0.000 0.282 54 V C -1.134 174.929 176.094 -0.051 0.000 1.031 54 V CA -1.162 61.126 62.300 -0.021 0.000 0.881 54 V CB 0.662 32.495 31.823 0.016 0.000 0.982 54 V HN 0.240 8.336 8.190 -0.156 0.000 0.451 55 I N 7.472 128.048 120.570 0.009 0.000 2.389 55 I HA 0.503 nan 4.170 nan 0.000 0.288 55 I C -1.451 174.715 176.117 0.083 0.000 0.999 55 I CA -0.847 60.459 61.300 0.009 0.000 1.129 55 I CB 1.964 39.960 38.000 -0.007 0.000 1.288 55 I HN 0.694 8.940 8.210 0.060 0.000 0.444 56 R N 7.025 127.585 120.500 0.100 0.000 2.310 56 R HA 0.622 nan 4.340 nan 0.000 0.324 56 R C -0.917 175.425 176.300 0.069 0.000 0.955 56 R CA -1.615 54.547 56.100 0.103 0.000 0.830 56 R CB 1.604 32.000 30.300 0.160 0.000 1.154 56 R HN 0.886 9.212 8.270 0.093 0.000 0.458 57 T N 4.220 118.795 114.554 0.035 0.000 2.733 57 T HA 0.614 nan 4.350 nan 0.000 0.294 57 T C -0.482 174.175 174.700 -0.072 0.000 0.956 57 T CA -1.364 60.777 62.100 0.067 0.000 0.987 57 T CB -0.256 68.695 68.868 0.138 0.000 0.920 57 T HN 0.498 8.749 8.240 0.019 0.000 0.470 58 K N 5.970 126.363 120.400 -0.011 0.000 1.966 58 K HA 0.670 nan 4.320 nan 0.000 0.252 58 K C 0.003 176.599 176.600 -0.007 0.000 1.033 58 K CA -1.468 54.749 56.287 -0.117 0.000 1.000 58 K CB 2.949 35.376 32.500 -0.122 0.000 1.778 58 K HN 0.588 8.879 8.250 0.069 0.000 0.750 59 G N -1.119 107.659 108.800 -0.036 0.000 2.587 59 G HA2 -0.299 nan 3.960 nan 0.000 0.212 59 G HA3 -0.299 nan 3.960 nan 0.000 0.212 59 G C -1.646 173.282 174.900 0.046 0.000 1.327 59 G CA -0.561 44.580 45.100 0.069 0.000 0.898 59 G HN 0.106 8.350 8.290 -0.077 0.000 0.551 60 T N -0.386 114.261 114.554 0.155 0.000 3.041 60 T HA 0.308 nan 4.350 nan 0.000 0.321 60 T C -1.308 173.499 174.700 0.178 0.000 1.184 60 T CA -0.645 61.487 62.100 0.053 0.000 1.050 60 T CB 2.438 71.295 68.868 -0.019 0.000 1.159 60 T HN 0.160 8.465 8.240 0.273 0.099 0.469 61 I N 6.763 127.441 120.570 0.179 0.000 2.291 61 I HA 0.488 nan 4.170 nan 0.000 0.290 61 I C -0.843 175.474 176.117 0.333 0.000 1.050 61 I CA -1.297 60.201 61.300 0.330 0.000 1.245 61 I CB 0.572 38.889 38.000 0.528 0.000 1.405 61 I HN 0.749 8.994 8.210 0.058 0.000 0.478 62 A N 8.605 131.590 122.820 0.275 0.000 2.561 62 A HA -0.125 nan 4.320 nan 0.000 0.234 62 A C 0.648 178.426 177.584 0.324 0.000 1.055 62 A CA 1.093 53.273 52.037 0.239 0.000 0.756 62 A CB 0.193 19.306 19.000 0.189 0.000 0.986 62 A HN 0.247 8.552 8.150 0.259 0.000 0.505 63 G N 0.030 109.010 108.800 0.300 0.000 2.404 63 G HA2 -0.213 nan 3.960 nan 0.000 0.214 63 G HA3 -0.213 nan 3.960 nan 0.000 0.214 63 G C -0.112 174.929 174.900 0.235 0.000 1.189 63 G CA 0.604 45.923 45.100 0.364 0.000 0.789 63 G HN 0.011 8.375 8.290 0.222 0.059 0.533 64 Q N -4.114 115.794 119.800 0.180 0.000 2.493 64 Q HA -0.573 nan 4.340 nan 0.000 0.278 64 Q C -1.065 175.016 176.000 0.136 0.000 1.216 64 Q CA 0.258 56.134 55.803 0.120 0.000 0.875 64 Q CB -2.220 26.549 28.738 0.052 0.000 1.262 64 Q HN -0.452 7.923 8.270 0.175 0.000 0.468 65 Y N 0.039 120.356 120.300 0.028 0.000 2.713 65 Y HA -0.325 nan 4.550 nan 0.000 0.341 65 Y C -1.424 174.448 175.900 -0.047 0.000 1.167 65 Y CA 1.484 59.572 58.100 -0.020 0.000 1.503 65 Y CB 0.057 38.492 38.460 -0.042 0.000 1.199 65 Y HN -0.734 7.729 8.280 0.306 0.000 0.525 66 R N 7.587 127.997 120.500 -0.150 0.000 2.621 66 R HA 0.315 nan 4.340 nan 0.000 0.284 66 R C -1.852 174.340 176.300 -0.179 0.000 0.998 66 R CA -1.397 54.631 56.100 -0.120 0.000 0.895 66 R CB 4.198 34.464 30.300 -0.057 0.000 1.195 66 R HN 0.600 8.634 8.270 -0.210 0.110 0.450 67 V N 5.521 125.347 119.914 -0.147 0.000 2.352 67 V HA 0.087 nan 4.120 nan 0.000 0.253 67 V C 0.362 176.437 176.094 -0.031 0.000 1.083 67 V CA 1.154 63.368 62.300 -0.142 0.000 0.993 67 V CB -2.056 29.755 31.823 -0.020 0.000 1.111 67 V HN 0.643 8.781 8.190 -0.087 0.000 0.490 68 Y N 5.113 125.354 120.300 -0.098 0.000 2.347 68 Y HA 0.102 nan 4.550 nan 0.000 0.294 68 Y C -0.225 175.682 175.900 0.011 0.000 1.117 68 Y CA -0.479 57.584 58.100 -0.061 0.000 1.184 68 Y CB 0.799 39.188 38.460 -0.119 0.000 1.047 68 Y HN -0.153 8.240 8.280 0.190 0.000 0.546 69 S N 1.071 116.214 115.700 -0.928 0.000 2.530 69 S HA 0.118 nan 4.470 nan 0.000 0.322 69 S C -1.543 172.919 174.600 -0.230 0.000 1.085 69 S CA -0.845 57.024 58.200 -0.551 0.000 1.096 69 S CB 1.071 63.845 63.200 -0.710 0.000 0.988 69 S HN -0.762 6.774 8.310 -1.289 0.000 0.466 70 E N 8.043 128.187 120.200 -0.093 0.000 3.170 70 E HA 0.175 nan 4.350 nan 0.000 0.212 70 E C -0.508 176.094 176.600 0.004 0.000 1.143 70 E CA -1.564 54.827 56.400 -0.015 0.000 1.139 70 E CB 0.031 29.734 29.700 0.005 0.000 1.346 70 E HN 0.632 8.944 8.360 -0.080 0.000 0.432 71 E N 2.506 122.712 120.200 0.010 0.000 2.705 71 E HA -0.124 nan 4.350 nan 0.000 0.272 71 E C 0.020 176.649 176.600 0.048 0.000 1.528 71 E CA -0.707 55.710 56.400 0.029 0.000 1.750 71 E CB -2.111 27.609 29.700 0.033 0.000 1.439 71 E HN 0.134 8.493 8.360 -0.002 0.000 0.449 72 G N -0.075 108.751 108.800 0.042 0.000 2.582 72 G HA2 -0.271 nan 3.960 nan 0.000 0.222 72 G HA3 -0.271 nan 3.960 nan 0.000 0.222 72 G C -1.729 173.208 174.900 0.061 0.000 1.311 72 G CA -0.734 44.393 45.100 0.046 0.000 0.915 72 G HN -0.376 7.840 8.290 0.033 0.093 0.528 73 A N -1.825 121.029 122.820 0.057 0.000 2.345 73 A HA 0.268 nan 4.320 nan 0.000 0.225 73 A C -0.600 177.066 177.584 0.136 0.000 1.243 73 A CA 0.779 52.861 52.037 0.075 0.000 0.875 73 A CB -0.202 18.808 19.000 0.017 0.000 0.929 73 A HN 0.208 8.381 8.150 0.038 0.000 0.502 74 N N -3.533 115.252 118.700 0.141 0.000 2.368 74 N HA 0.006 nan 4.740 nan 0.000 0.178 74 N C -1.214 174.492 175.510 0.326 0.000 1.076 74 N CA 1.118 54.285 53.050 0.195 0.000 0.889 74 N CB 1.164 39.738 38.487 0.144 0.000 1.040 74 N HN 0.110 8.483 8.380 0.112 0.074 0.463 75 K N -2.633 117.919 120.400 0.253 0.000 2.527 75 K HA 0.433 nan 4.320 nan 0.000 0.260 75 K C -2.197 174.501 176.600 0.163 0.000 0.937 75 K CA -1.031 55.401 56.287 0.243 0.000 0.826 75 K CB 3.016 35.628 32.500 0.187 0.000 1.359 75 K HN -0.646 7.715 8.250 0.186 0.000 0.434 76 S N 1.355 117.159 115.700 0.174 0.000 2.587 76 S HA 0.375 nan 4.470 nan 0.000 0.269 76 S C -2.320 172.438 174.600 0.265 0.000 1.154 76 S CA -0.511 57.794 58.200 0.176 0.000 0.824 76 S CB 3.656 66.990 63.200 0.223 0.000 1.118 76 S HN 0.407 8.846 8.310 0.214 0.000 0.462 77 G N -0.173 108.648 108.800 0.034 0.000 2.524 77 G HA2 0.811 nan 3.960 nan 0.000 0.310 77 G HA3 0.811 nan 3.960 nan 0.000 0.310 77 G C -3.298 171.536 174.900 -0.111 0.000 1.279 77 G CA -1.077 44.003 45.100 -0.033 0.000 0.974 77 G HN 0.470 8.596 8.290 -0.113 0.096 0.484 78 L N 0.974 122.219 121.223 0.036 0.000 2.386 78 L HA 0.768 nan 4.340 nan 0.000 0.271 78 L C -2.836 174.133 176.870 0.165 0.000 0.993 78 L CA -1.606 53.084 54.840 -0.250 0.000 0.819 78 L CB 4.187 45.684 42.059 -0.936 0.000 1.294 78 L HN 0.792 9.089 8.230 0.281 0.102 0.414 79 A N 5.485 128.329 122.820 0.040 0.000 2.271 79 A HA 0.852 nan 4.320 nan 0.000 0.317 79 A C -2.011 175.592 177.584 0.032 0.000 1.245 79 A CA -1.504 50.554 52.037 0.035 0.000 0.857 79 A CB 1.696 20.515 19.000 -0.302 0.000 1.175 79 A HN 1.094 9.069 8.150 -0.094 0.119 0.512 80 W N 0.401 121.627 121.300 -0.124 0.000 2.950 80 W HA 0.653 nan 4.660 nan 0.000 0.340 80 W C -3.337 173.167 176.519 -0.025 0.000 1.139 80 W CA -3.684 53.601 57.345 -0.100 0.000 1.188 80 W CB 1.491 30.814 29.460 -0.227 0.000 1.426 80 W HN 0.172 8.360 8.180 0.013 0.000 0.531 81 P HA 0.266 nan 4.420 nan 0.000 0.287 81 P C -1.398 175.809 177.300 -0.156 0.000 1.307 81 P CA -0.568 62.410 63.100 -0.203 0.000 0.777 81 P CB 0.375 31.894 31.700 -0.302 0.000 0.883 82 S N 4.504 119.925 115.700 -0.466 0.000 2.524 82 S HA 0.027 nan 4.470 nan 0.000 0.216 82 S C -0.990 173.621 174.600 0.018 0.000 0.987 82 S CA 0.263 58.261 58.200 -0.336 0.000 0.909 82 S CB 0.955 63.783 63.200 -0.621 0.000 0.781 82 S HN 0.432 8.420 8.310 -0.536 0.000 0.521 83 A N -0.261 122.499 122.820 -0.100 0.000 2.594 83 A HA 0.561 nan 4.320 nan 0.000 0.296 83 A C -2.841 174.615 177.584 -0.213 0.000 1.061 83 A CA 0.565 52.604 52.037 0.003 0.000 0.689 83 A CB 2.530 21.540 19.000 0.016 0.000 1.280 83 A HN -0.772 7.159 8.150 -0.291 0.044 0.406 84 F N -0.102 119.895 119.950 0.078 0.000 2.507 84 F HA 0.647 nan 4.527 nan 0.000 0.325 84 F C -1.543 174.313 175.800 0.092 0.000 1.116 84 F CA -1.054 56.990 58.000 0.073 0.000 0.930 84 F CB 4.163 43.152 39.000 -0.018 0.000 1.146 84 F HN 0.346 8.824 8.300 0.297 0.000 0.447 85 K N 1.781 122.355 120.400 0.290 0.000 2.422 85 K HA 0.851 nan 4.320 nan 0.000 0.251 85 K C -1.835 174.885 176.600 0.199 0.000 0.933 85 K CA -1.029 55.393 56.287 0.224 0.000 0.798 85 K CB 4.057 36.641 32.500 0.140 0.000 1.238 85 K HN 0.807 9.131 8.250 0.290 0.100 0.428 86 V N 3.123 123.167 119.914 0.217 0.000 2.482 86 V HA 0.536 nan 4.120 nan 0.000 0.295 86 V C -1.836 174.406 176.094 0.247 0.000 1.026 86 V CA -0.590 61.805 62.300 0.159 0.000 0.856 86 V CB 2.303 34.221 31.823 0.158 0.000 1.001 86 V HN 0.468 8.810 8.190 0.253 0.000 0.424 87 Q N 5.561 125.486 119.800 0.209 0.000 2.347 87 Q HA 0.922 nan 4.340 nan 0.000 0.271 87 Q C -1.726 174.389 176.000 0.191 0.000 1.064 87 Q CA -1.655 54.247 55.803 0.164 0.000 0.800 87 Q CB 4.055 32.849 28.738 0.094 0.000 1.304 87 Q HN 0.695 9.093 8.270 0.214 0.000 0.438 88 L N 2.210 123.531 121.223 0.163 0.000 2.342 88 L HA 0.774 nan 4.340 nan 0.000 0.271 88 L C -2.036 174.899 176.870 0.109 0.000 1.008 88 L CA -0.534 54.407 54.840 0.168 0.000 0.818 88 L CB 2.617 44.797 42.059 0.202 0.000 1.296 88 L HN 0.847 9.147 8.230 0.118 0.000 0.427 89 Q N 0.876 120.743 119.800 0.112 0.000 2.280 89 Q HA 0.576 nan 4.340 nan 0.000 0.259 89 Q C -1.950 174.102 176.000 0.088 0.000 0.964 89 Q CA -0.565 55.288 55.803 0.083 0.000 0.844 89 Q CB 4.229 33.007 28.738 0.068 0.000 1.334 89 Q HN 0.572 8.923 8.270 0.135 0.000 0.423 90 L N 7.261 128.532 121.223 0.081 0.000 2.292 90 L HA 0.422 nan 4.340 nan 0.000 0.284 90 L C -1.943 174.967 176.870 0.066 0.000 1.065 90 L CA -2.585 52.306 54.840 0.085 0.000 0.806 90 L CB 0.238 42.354 42.059 0.094 0.000 1.175 90 L HN 0.693 8.861 8.230 0.074 0.106 0.431 91 P HA 0.012 nan 4.420 nan 0.000 0.265 91 P C -0.477 176.850 177.300 0.044 0.000 1.193 91 P CA -0.486 62.644 63.100 0.049 0.000 0.765 91 P CB 0.768 32.497 31.700 0.049 0.000 0.823 92 D N 1.205 121.626 120.400 0.034 0.000 2.362 92 D HA -0.351 nan 4.640 nan 0.000 0.215 92 D C -0.091 176.225 176.300 0.027 0.000 0.978 92 D CA 2.220 56.237 54.000 0.028 0.000 0.921 92 D CB -0.589 40.223 40.800 0.019 0.000 0.895 92 D HN 0.246 8.634 8.370 0.031 0.000 0.494 93 N N -4.846 113.873 118.700 0.031 0.000 2.336 93 N HA -0.186 nan 4.740 nan 0.000 0.189 93 N C -0.271 175.261 175.510 0.037 0.000 1.113 93 N CA -0.123 52.944 53.050 0.029 0.000 0.858 93 N CB -0.340 38.164 38.487 0.028 0.000 0.970 93 N HN -0.453 7.862 8.380 0.034 0.086 0.471 94 E N 0.973 121.201 120.200 0.047 0.000 2.313 94 E HA 0.106 nan 4.350 nan 0.000 0.272 94 E C -1.089 175.538 176.600 0.044 0.000 1.038 94 E CA -0.275 56.162 56.400 0.061 0.000 0.863 94 E CB 1.451 31.203 29.700 0.087 0.000 1.060 94 E HN -0.289 7.925 8.360 0.046 0.173 0.402 95 V N 0.442 120.378 119.914 0.037 0.000 3.471 95 V HA 0.115 nan 4.120 nan 0.000 0.258 95 V C -0.429 175.657 176.094 -0.012 0.000 1.192 95 V CA 0.180 62.481 62.300 0.003 0.000 1.116 95 V CB 0.212 32.025 31.823 -0.018 0.000 0.792 95 V HN 0.436 8.657 8.190 0.052 0.000 0.459 96 A N -0.122 122.710 122.820 0.019 0.000 2.386 96 A HA 0.096 nan 4.320 nan 0.000 0.246 96 A C -1.838 175.778 177.584 0.053 0.000 1.089 96 A CA -0.072 51.977 52.037 0.021 0.000 0.790 96 A CB 1.150 20.257 19.000 0.178 0.000 1.042 96 A HN -0.235 7.952 8.150 0.063 0.000 0.497 97 Q N -3.144 116.690 119.800 0.056 0.000 2.416 97 Q HA 0.547 nan 4.340 nan 0.000 0.281 97 Q C -1.250 174.808 176.000 0.098 0.000 1.067 97 Q CA -1.981 53.862 55.803 0.067 0.000 0.809 97 Q CB 5.344 34.104 28.738 0.036 0.000 1.418 97 Q HN 0.004 8.298 8.270 0.041 0.000 0.411 98 I N 2.641 123.276 120.570 0.108 0.000 2.363 98 I HA -0.166 nan 4.170 nan 0.000 0.292 98 I C -0.929 175.262 176.117 0.125 0.000 1.075 98 I CA 0.814 62.200 61.300 0.142 0.000 1.333 98 I CB -0.179 37.919 38.000 0.163 0.000 1.415 98 I HN 0.208 8.360 8.210 0.095 0.116 0.502 99 S N 7.598 123.351 115.700 0.089 0.000 2.460 99 S HA 0.099 nan 4.470 nan 0.000 0.226 99 S C -0.665 173.872 174.600 -0.105 0.000 1.057 99 S CA 1.452 59.667 58.200 0.024 0.000 0.948 99 S CB 2.228 65.452 63.200 0.039 0.000 0.822 99 S HN 0.622 8.994 8.310 0.104 0.000 0.512 100 D N -2.313 117.994 120.400 -0.156 0.000 2.626 100 D HA 0.297 nan 4.640 nan 0.000 0.278 100 D C -2.090 174.013 176.300 -0.329 0.000 1.211 100 D CA -0.400 53.308 54.000 -0.487 0.000 0.903 100 D CB 3.597 44.255 40.800 -0.236 0.000 1.408 100 D HN -0.750 7.612 8.370 -0.013 0.000 0.454 101 Y N -5.818 114.609 120.300 0.211 0.000 2.641 101 Y HA 0.638 nan 4.550 nan 0.000 0.333 101 Y C -2.493 173.681 175.900 0.456 0.000 1.174 101 Y CA -1.323 56.984 58.100 0.345 0.000 1.057 101 Y CB 2.240 40.815 38.460 0.191 0.000 1.322 101 Y HN 0.018 7.930 8.280 -0.613 0.000 0.457 102 Y N -0.114 120.568 120.300 0.636 0.000 2.480 102 Y HA 0.420 nan 4.550 nan 0.000 0.329 102 Y C -3.093 173.048 175.900 0.403 0.000 1.127 102 Y CA -2.174 56.192 58.100 0.443 0.000 1.037 102 Y CB 4.005 42.602 38.460 0.228 0.000 1.320 102 Y HN 0.848 9.703 8.280 0.959 0.000 0.446 103 P HA 0.374 nan 4.420 nan 0.000 0.277 103 P C -1.046 176.243 177.300 -0.018 0.000 1.276 103 P CA -0.299 62.388 63.100 -0.688 0.000 0.788 103 P CB 1.502 32.969 31.700 -0.389 0.000 1.114 104 R N -1.943 118.486 120.500 -0.118 0.000 2.960 104 R HA 0.209 nan 4.340 nan 0.000 0.249 104 R C -1.188 175.115 176.300 0.005 0.000 1.192 104 R CA -0.774 55.345 56.100 0.031 0.000 1.035 104 R CB 2.398 32.763 30.300 0.108 0.000 1.234 104 R HN 0.170 8.259 8.270 -0.303 0.000 0.493 105 N N 0.709 119.410 118.700 0.002 0.000 2.497 105 N HA 0.131 nan 4.740 nan 0.000 0.271 105 N C -0.075 175.446 175.510 0.018 0.000 1.142 105 N CA 0.195 53.245 53.050 0.001 0.000 0.965 105 N CB 0.192 38.667 38.487 -0.021 0.000 1.077 105 N HN 0.104 8.482 8.380 -0.003 0.000 0.462 106 S N 2.096 117.810 115.700 0.023 0.000 2.654 106 S HA 0.078 nan 4.470 nan 0.000 0.283 106 S C -0.282 174.331 174.600 0.022 0.000 1.180 106 S CA -0.551 57.667 58.200 0.031 0.000 1.021 106 S CB 1.593 64.817 63.200 0.040 0.000 1.018 106 S HN 0.119 8.442 8.310 0.021 0.000 0.532 107 I N 2.878 123.463 120.570 0.024 0.000 2.352 107 I HA -0.031 nan 4.170 nan 0.000 0.290 107 I C -0.315 175.812 176.117 0.017 0.000 1.036 107 I CA -0.224 61.085 61.300 0.016 0.000 1.336 107 I CB 0.452 38.463 38.000 0.017 0.000 1.407 107 I HN 0.081 8.309 8.210 0.031 0.000 0.497 108 D N 8.307 128.712 120.400 0.008 0.000 2.344 108 D HA 0.171 nan 4.640 nan 0.000 0.244 108 D C -0.248 176.059 176.300 0.012 0.000 1.134 108 D CA 0.365 54.371 54.000 0.010 0.000 0.930 108 D CB 0.984 41.778 40.800 -0.010 0.000 1.175 108 D HN 0.296 8.666 8.370 -0.000 0.000 0.437 109 T N -4.848 109.723 114.554 0.029 0.000 2.864 109 T HA 0.235 nan 4.350 nan 0.000 0.289 109 T C -1.867 172.873 174.700 0.067 0.000 1.082 109 T CA -1.440 60.684 62.100 0.039 0.000 1.009 109 T CB 2.407 71.303 68.868 0.047 0.000 1.234 109 T HN -0.187 8.076 8.240 0.039 0.000 0.526 110 K N -1.917 118.535 120.400 0.086 0.000 2.543 110 K HA 0.319 nan 4.320 nan 0.000 0.255 110 K C -1.652 175.035 176.600 0.146 0.000 0.934 110 K CA -0.633 55.742 56.287 0.146 0.000 0.810 110 K CB 2.411 34.989 32.500 0.130 0.000 1.315 110 K HN -0.093 8.201 8.250 0.074 0.000 0.433 111 E N 4.163 124.447 120.200 0.140 0.000 2.289 111 E HA 0.073 nan 4.350 nan 0.000 0.278 111 E C -1.808 174.873 176.600 0.135 0.000 1.032 111 E CA -0.394 56.075 56.400 0.114 0.000 0.854 111 E CB 2.054 31.790 29.700 0.060 0.000 1.046 111 E HN 0.524 8.879 8.360 0.146 0.093 0.409 112 Y N 6.092 126.420 120.300 0.048 0.000 2.425 112 Y HA 0.576 nan 4.550 nan 0.000 0.344 112 Y C -1.584 174.344 175.900 0.048 0.000 0.969 112 Y CA -1.073 57.057 58.100 0.052 0.000 1.052 112 Y CB 2.903 41.389 38.460 0.044 0.000 1.215 112 Y HN 0.071 8.485 8.280 0.224 0.000 0.451 113 M N 5.904 125.390 119.600 -0.190 0.000 2.371 113 M HA 0.484 nan 4.480 nan 0.000 0.287 113 M C -2.032 174.269 176.300 0.002 0.000 1.149 113 M CA -0.195 55.123 55.300 0.030 0.000 0.929 113 M CB 4.075 36.673 32.600 -0.004 0.000 1.683 113 M HN 0.689 8.548 8.290 -0.717 0.000 0.470 114 S N 2.139 117.940 115.700 0.169 0.000 2.472 114 S HA 0.598 nan 4.470 nan 0.000 0.303 114 S C -0.440 174.179 174.600 0.032 0.000 1.099 114 S CA -1.082 57.212 58.200 0.157 0.000 1.077 114 S CB 1.991 65.368 63.200 0.295 0.000 1.031 114 S HN 0.208 8.635 8.310 0.194 0.000 0.487 115 T N 5.641 120.163 114.554 -0.055 0.000 2.841 115 T HA 0.356 nan 4.350 nan 0.000 0.285 115 T C -1.814 172.844 174.700 -0.069 0.000 0.991 115 T CA -0.478 61.586 62.100 -0.061 0.000 0.966 115 T CB 1.940 70.759 68.868 -0.081 0.000 0.962 115 T HN 0.528 8.689 8.240 -0.133 0.000 0.438 116 L N 5.639 126.841 121.223 -0.034 0.000 2.377 116 L HA 0.654 nan 4.340 nan 0.000 0.270 116 L C -1.276 175.574 176.870 -0.034 0.000 0.991 116 L CA -0.237 54.601 54.840 -0.003 0.000 0.851 116 L CB 1.021 43.112 42.059 0.053 0.000 1.218 116 L HN 0.411 8.623 8.230 -0.030 0.000 0.420 117 T N 7.842 122.367 114.554 -0.049 0.000 2.912 117 T HA 0.560 nan 4.350 nan 0.000 0.288 117 T C -2.198 172.469 174.700 -0.054 0.000 1.030 117 T CA -0.945 61.066 62.100 -0.148 0.000 1.020 117 T CB 2.325 71.112 68.868 -0.135 0.000 1.056 117 T HN 0.095 8.320 8.240 -0.026 0.000 0.480 118 Y N -2.392 117.817 120.300 -0.152 0.000 2.424 118 Y HA 0.544 nan 4.550 nan 0.000 0.323 118 Y C -2.032 173.605 175.900 -0.439 0.000 1.174 118 Y CA -1.912 56.045 58.100 -0.239 0.000 1.060 118 Y CB 1.346 39.693 38.460 -0.188 0.000 1.314 118 Y HN -0.037 7.904 8.280 -0.564 0.000 0.439 119 G N 0.021 108.585 108.800 -0.394 0.000 2.766 119 G HA2 0.473 nan 3.960 nan 0.000 0.288 119 G HA3 0.473 nan 3.960 nan 0.000 0.288 119 G C -3.644 170.768 174.900 -0.813 0.000 1.408 119 G CA -1.283 43.400 45.100 -0.695 0.000 0.852 119 G HN 0.146 8.287 8.290 -0.248 0.000 0.487 120 F N -4.070 115.918 119.950 0.063 0.000 2.629 120 F HA 0.647 nan 4.527 nan 0.000 0.316 120 F C -1.285 174.533 175.800 0.029 0.000 1.081 120 F CA -1.357 56.671 58.000 0.046 0.000 0.954 120 F CB 3.799 42.828 39.000 0.047 0.000 1.337 120 F HN -0.102 8.059 8.300 -0.232 0.000 0.474 121 N N 0.000 118.834 118.700 0.223 0.000 2.504 121 N HA 0.142 nan 4.740 nan 0.000 0.268 121 N C -2.006 173.561 175.510 0.094 0.000 1.184 121 N CA -0.243 52.882 53.050 0.126 0.000 0.875 121 N CB 2.942 41.474 38.487 0.074 0.000 1.630 121 N HN 0.431 8.956 8.380 0.242 0.000 0.486 122 G N -0.905 107.935 108.800 0.067 0.000 2.481 122 G HA2 0.412 nan 3.960 nan 0.000 0.315 122 G HA3 0.412 nan 3.960 nan 0.000 0.315 122 G C -1.720 173.200 174.900 0.034 0.000 1.231 122 G CA -0.624 44.503 45.100 0.045 0.000 0.968 122 G HN 0.123 8.452 8.290 0.065 0.000 0.482 123 N N 1.663 120.378 118.700 0.026 0.000 2.478 123 N HA 0.170 nan 4.740 nan 0.000 0.291 123 N C -1.638 173.881 175.510 0.015 0.000 1.090 123 N CA 0.221 53.283 53.050 0.020 0.000 0.911 123 N CB 3.894 42.393 38.487 0.020 0.000 1.546 123 N HN -0.016 8.379 8.380 0.025 0.000 0.500 124 V N 1.472 121.394 119.914 0.013 0.000 2.398 124 V HA 0.339 nan 4.120 nan 0.000 0.286 124 V C -0.162 175.937 176.094 0.009 0.000 1.026 124 V CA -0.441 61.865 62.300 0.010 0.000 0.868 124 V CB 0.202 32.030 31.823 0.009 0.000 0.982 124 V HN 0.184 8.382 8.190 0.013 0.000 0.443 125 T N 6.278 120.837 114.554 0.008 0.000 2.930 125 T HA 0.544 nan 4.350 nan 0.000 0.290 125 T C -1.393 173.310 174.700 0.006 0.000 1.052 125 T CA -2.086 60.018 62.100 0.007 0.000 1.017 125 T CB 2.767 71.639 68.868 0.007 0.000 1.137 125 T HN 0.162 8.303 8.240 0.008 0.104 0.511 126 G N -0.595 108.208 108.800 0.005 0.000 2.427 126 G HA2 0.316 nan 3.960 nan 0.000 0.306 126 G HA3 0.316 nan 3.960 nan 0.000 0.306 126 G C -2.490 172.412 174.900 0.004 0.000 1.280 126 G CA 0.216 45.319 45.100 0.004 0.000 0.837 126 G HN -0.037 8.256 8.290 0.005 0.000 0.482 127 D N -2.967 117.435 120.400 0.004 0.000 3.145 127 D HA 0.098 nan 4.640 nan 0.000 0.345 127 D C -0.231 176.070 176.300 0.003 0.000 1.391 127 D CA -0.283 53.718 54.000 0.003 0.000 0.930 127 D CB 0.836 41.638 40.800 0.003 0.000 1.451 127 D HN -0.368 8.004 8.370 0.003 0.000 0.555 128 D N -3.494 116.908 120.400 0.003 0.000 2.213 128 D HA -0.099 nan 4.640 nan 0.000 0.205 128 D C 0.560 176.862 176.300 0.002 0.000 0.961 128 D CA 1.563 55.565 54.000 0.002 0.000 0.853 128 D CB -0.566 40.235 40.800 0.002 0.000 0.967 128 D HN 0.093 8.465 8.370 0.003 0.000 0.496 129 T N -5.862 108.693 114.554 0.002 0.000 3.509 129 T HA -0.010 nan 4.350 nan 0.000 0.250 129 T C 0.678 175.379 174.700 0.002 0.000 1.076 129 T CA -0.269 61.833 62.100 0.002 0.000 0.966 129 T CB -1.501 67.368 68.868 0.002 0.000 1.046 129 T HN 0.026 8.339 8.240 0.002 -0.072 0.591 130 G N 0.549 109.351 108.800 0.002 0.000 2.220 130 G HA2 -0.496 nan 3.960 nan 0.000 0.269 130 G HA3 -0.496 nan 3.960 nan 0.000 0.269 130 G C -0.258 174.643 174.900 0.002 0.000 0.977 130 G CA 0.018 45.119 45.100 0.002 0.000 0.634 130 G HN -0.193 7.970 8.290 0.002 0.129 0.539 131 K N 1.135 121.537 120.400 0.003 0.000 2.440 131 K HA -0.079 nan 4.320 nan 0.000 0.270 131 K C -0.911 175.691 176.600 0.003 0.000 0.980 131 K CA 1.055 57.344 56.287 0.003 0.000 0.953 131 K CB 0.689 33.191 32.500 0.003 0.000 0.925 131 K HN -0.525 7.800 8.250 0.003 -0.073 0.497 132 I N 1.355 121.927 120.570 0.004 0.000 3.074 132 I HA 0.546 nan 4.170 nan 0.000 0.310 132 I C -0.598 175.521 176.117 0.005 0.000 1.153 132 I CA -1.407 59.896 61.300 0.004 0.000 0.993 132 I CB 3.340 41.342 38.000 0.003 0.000 1.237 132 I HN -0.157 8.055 8.210 0.003 0.000 0.443 133 G N 0.880 109.683 108.800 0.005 0.000 2.663 133 G HA2 0.235 nan 3.960 nan 0.000 0.299 133 G HA3 0.235 nan 3.960 nan 0.000 0.299 133 G C -2.131 172.774 174.900 0.007 0.000 1.372 133 G CA 0.077 45.181 45.100 0.006 0.000 0.781 133 G HN 0.175 8.468 8.290 0.005 0.000 0.491 134 G N -3.271 105.534 108.800 0.009 0.000 2.649 134 G HA2 0.614 nan 3.960 nan 0.000 0.290 134 G HA3 0.614 nan 3.960 nan 0.000 0.290 134 G C -2.181 172.727 174.900 0.013 0.000 1.426 134 G CA 0.152 45.258 45.100 0.010 0.000 0.794 134 G HN -0.125 8.170 8.290 0.009 0.000 0.483 135 L N -0.694 120.538 121.223 0.016 0.000 2.847 135 L HA 0.259 nan 4.340 nan 0.000 0.261 135 L C -2.215 174.673 176.870 0.028 0.000 0.926 135 L CA 0.218 55.071 54.840 0.021 0.000 1.010 135 L CB 2.528 44.600 42.059 0.021 0.000 1.538 135 L HN 0.047 8.286 8.230 0.016 0.000 0.465 136 I N 5.544 126.133 120.570 0.032 0.000 2.493 136 I HA 0.414 nan 4.170 nan 0.000 0.279 136 I C -0.875 175.278 176.117 0.060 0.000 1.045 136 I CA -0.929 60.398 61.300 0.044 0.000 1.106 136 I CB 1.109 39.127 38.000 0.030 0.000 1.216 136 I HN 0.298 8.525 8.210 0.028 0.000 0.459 137 G N 5.132 113.979 108.800 0.079 0.000 2.509 137 G HA2 0.401 nan 3.960 nan 0.000 0.328 137 G HA3 0.401 nan 3.960 nan 0.000 0.328 137 G C -2.746 172.242 174.900 0.146 0.000 1.194 137 G CA -1.664 43.488 45.100 0.087 0.000 0.967 137 G HN 0.048 8.387 8.290 0.081 0.000 0.488 138 A N -0.876 122.021 122.820 0.129 0.000 2.569 138 A HA 0.761 nan 4.320 nan 0.000 0.290 138 A C -2.064 175.552 177.584 0.053 0.000 1.136 138 A CA -0.960 51.173 52.037 0.159 0.000 0.710 138 A CB 2.890 22.035 19.000 0.241 0.000 1.303 138 A HN -0.136 8.068 8.150 0.090 0.000 0.413 139 N N -2.764 115.934 118.700 -0.004 0.000 3.049 139 N HA 0.062 nan 4.740 nan 0.000 0.244 139 N C -2.807 172.698 175.510 -0.008 0.000 1.203 139 N CA 0.286 53.331 53.050 -0.009 0.000 0.945 139 N CB 2.248 40.724 38.487 -0.018 0.000 1.616 139 N HN 0.043 8.390 8.380 -0.055 0.000 0.505 140 V N -0.374 119.547 119.914 0.013 0.000 3.040 140 V HA 0.667 nan 4.120 nan 0.000 0.312 140 V C -1.435 174.668 176.094 0.015 0.000 1.115 140 V CA -1.183 61.141 62.300 0.039 0.000 0.998 140 V CB 3.096 34.942 31.823 0.038 0.000 1.042 140 V HN 0.248 8.444 8.190 0.009 0.000 0.433 141 S N 2.382 118.089 115.700 0.012 0.000 2.543 141 S HA 0.228 nan 4.470 nan 0.000 0.274 141 S C -2.404 172.173 174.600 -0.038 0.000 1.149 141 S CA -0.068 58.122 58.200 -0.017 0.000 0.866 141 S CB 2.619 65.799 63.200 -0.033 0.000 1.111 141 S HN 0.345 8.675 8.310 0.034 0.000 0.457 142 I N 1.219 121.746 120.570 -0.071 0.000 2.439 142 I HA 0.546 nan 4.170 nan 0.000 0.285 142 I C -0.285 175.649 176.117 -0.305 0.000 1.021 142 I CA -1.068 60.137 61.300 -0.158 0.000 1.091 142 I CB 0.811 38.741 38.000 -0.117 0.000 1.242 142 I HN 0.438 8.616 8.210 -0.054 0.000 0.439 143 G N 5.263 113.851 108.800 -0.354 0.000 2.400 143 G HA2 0.360 nan 3.960 nan 0.000 0.333 143 G HA3 0.360 nan 3.960 nan 0.000 0.333 143 G C -1.769 172.818 174.900 -0.522 0.000 1.143 143 G CA -1.144 43.747 45.100 -0.348 0.000 0.914 143 G HN 0.518 8.645 8.290 -0.273 0.000 0.480 144 H N 0.624 119.660 119.070 -0.057 0.000 2.679 144 H HA 0.610 nan 4.556 nan 0.000 0.360 144 H C -0.912 174.297 175.328 -0.198 0.000 1.105 144 H CA -0.881 55.086 56.048 -0.135 0.000 1.196 144 H CB 2.824 32.543 29.762 -0.073 0.000 1.636 144 H HN 0.159 8.376 8.280 -0.105 0.000 0.531 145 T N 5.979 120.407 114.554 -0.211 0.000 2.928 145 T HA 0.338 nan 4.350 nan 0.000 0.296 145 T C -2.117 172.402 174.700 -0.301 0.000 1.000 145 T CA -0.121 61.861 62.100 -0.197 0.000 0.989 145 T CB 2.228 71.011 68.868 -0.141 0.000 1.005 145 T HN 0.586 8.622 8.240 -0.341 0.000 0.442 146 L N 4.369 125.488 121.223 -0.174 0.000 2.356 146 L HA 0.697 nan 4.340 nan 0.000 0.277 146 L C -1.577 175.276 176.870 -0.029 0.000 0.996 146 L CA -0.854 53.941 54.840 -0.076 0.000 0.822 146 L CB 2.267 44.351 42.059 0.041 0.000 1.256 146 L HN 0.264 8.424 8.230 -0.118 0.000 0.413 147 K N 7.544 127.948 120.400 0.007 0.000 2.471 147 K HA 0.504 nan 4.320 nan 0.000 0.252 147 K C -2.199 174.408 176.600 0.012 0.000 0.938 147 K CA -0.983 55.247 56.287 -0.095 0.000 0.796 147 K CB 3.292 35.739 32.500 -0.087 0.000 1.161 147 K HN 0.941 9.105 8.250 0.053 0.117 0.425 148 Y N -2.546 117.738 120.300 -0.027 0.000 2.625 148 Y HA 0.443 nan 4.550 nan 0.000 0.338 148 Y C -1.476 174.407 175.900 -0.028 0.000 1.123 148 Y CA -2.009 56.081 58.100 -0.018 0.000 1.046 148 Y CB 1.382 39.836 38.460 -0.011 0.000 1.299 148 Y HN -0.069 7.755 8.280 -0.761 0.000 0.464 149 V N 0.580 120.582 119.914 0.145 0.000 2.481 149 V HA 0.198 nan 4.120 nan 0.000 0.286 149 V C -0.321 175.845 176.094 0.119 0.000 1.042 149 V CA -0.169 62.170 62.300 0.065 0.000 0.928 149 V CB -0.016 31.834 31.823 0.044 0.000 0.986 149 V HN 0.478 8.787 8.190 0.197 0.000 0.462 150 Q N 5.250 125.082 119.800 0.053 0.000 2.347 150 Q HA 0.425 nan 4.340 nan 0.000 0.265 150 Q C -2.356 173.643 176.000 -0.001 0.000 1.024 150 Q CA -2.147 53.684 55.803 0.047 0.000 0.731 150 Q CB 1.116 29.878 28.738 0.039 0.000 1.245 150 Q HN 0.202 8.471 8.270 -0.002 0.000 0.472 151 P HA 0.140 nan 4.420 nan 0.000 0.274 151 P C -0.425 176.865 177.300 -0.015 0.000 1.237 151 P CA -0.802 62.313 63.100 0.024 0.000 0.793 151 P CB 1.802 33.536 31.700 0.057 0.000 0.977 152 D N -1.139 119.285 120.400 0.040 0.000 2.178 152 D HA -0.138 nan 4.640 nan 0.000 0.202 152 D C 0.074 176.303 176.300 -0.118 0.000 0.974 152 D CA 2.101 56.086 54.000 -0.024 0.000 0.841 152 D CB 0.286 41.207 40.800 0.201 0.000 0.953 152 D HN 0.277 8.704 8.370 0.095 0.000 0.478 153 F N -4.850 115.084 119.950 -0.026 0.000 2.599 153 F HA 0.318 nan 4.527 nan 0.000 0.311 153 F C -1.282 174.523 175.800 0.008 0.000 1.076 153 F CA -1.283 56.728 58.000 0.019 0.000 0.937 153 F CB 4.216 43.267 39.000 0.085 0.000 1.282 153 F HN -0.708 7.744 8.300 0.292 0.023 0.460 154 K N 1.578 122.089 120.400 0.185 0.000 2.164 154 K HA 0.402 nan 4.320 nan 0.000 0.258 154 K C -1.189 175.487 176.600 0.128 0.000 0.951 154 K CA -1.404 54.953 56.287 0.116 0.000 0.844 154 K CB 2.912 35.450 32.500 0.063 0.000 1.099 154 K HN 0.700 9.063 8.250 0.189 0.000 0.435 155 T N 3.818 118.439 114.554 0.112 0.000 2.756 155 T HA 0.463 nan 4.350 nan 0.000 0.290 155 T C -0.806 173.952 174.700 0.097 0.000 0.985 155 T CA -0.202 61.974 62.100 0.127 0.000 0.955 155 T CB 0.183 69.154 68.868 0.173 0.000 0.930 155 T HN 0.294 8.594 8.240 0.101 0.000 0.451 156 I N 7.489 128.104 120.570 0.075 0.000 2.436 156 I HA 0.367 nan 4.170 nan 0.000 0.289 156 I C -1.650 174.424 176.117 -0.071 0.000 1.010 156 I CA -2.345 58.960 61.300 0.009 0.000 1.098 156 I CB 2.425 40.416 38.000 -0.014 0.000 1.266 156 I HN 0.879 9.140 8.210 0.086 0.000 0.434 157 L N 7.281 128.410 121.223 -0.157 0.000 2.313 157 L HA 0.082 nan 4.340 nan 0.000 0.282 157 L C -1.215 175.411 176.870 -0.408 0.000 1.092 157 L CA -0.504 54.053 54.840 -0.472 0.000 0.831 157 L CB 0.506 42.293 42.059 -0.452 0.000 1.159 157 L HN 0.050 8.511 8.230 -0.092 -0.285 0.442 158 E N 7.841 127.762 120.200 -0.465 0.000 2.366 158 E HA 0.079 nan 4.350 nan 0.000 0.266 158 E C -0.146 176.234 176.600 -0.367 0.000 1.051 158 E CA -0.660 55.545 56.400 -0.324 0.000 0.884 158 E CB 1.074 30.617 29.700 -0.261 0.000 1.006 158 E HN 0.327 8.328 8.360 -0.598 0.000 0.417 159 S N 4.038 119.585 115.700 -0.254 0.000 3.106 159 S HA -0.145 nan 4.470 nan 0.000 0.363 159 S C -1.432 173.008 174.600 -0.267 0.000 1.191 159 S CA -0.543 57.518 58.200 -0.230 0.000 1.191 159 S CB -0.466 62.647 63.200 -0.145 0.000 0.884 159 S HN 0.265 8.456 8.310 -0.197 0.000 0.526 160 P HA 0.376 nan 4.420 nan 0.000 0.279 160 P C -1.545 175.662 177.300 -0.154 0.000 1.252 160 P CA -0.471 62.426 63.100 -0.338 0.000 0.811 160 P CB 1.184 32.505 31.700 -0.632 0.000 1.035 161 T N -2.626 111.873 114.554 -0.091 0.000 2.742 161 T HA 0.236 nan 4.350 nan 0.000 0.282 161 T C -1.080 173.632 174.700 0.019 0.000 1.025 161 T CA -1.251 60.833 62.100 -0.026 0.000 1.020 161 T CB 2.388 71.239 68.868 -0.028 0.000 1.317 161 T HN 0.121 8.297 8.240 -0.108 0.000 0.538 162 D N -2.704 117.715 120.400 0.032 0.000 2.349 162 D HA -0.001 nan 4.640 nan 0.000 0.224 162 D C 0.327 176.658 176.300 0.052 0.000 1.029 162 D CA 1.025 55.057 54.000 0.053 0.000 0.879 162 D CB -0.417 40.409 40.800 0.043 0.000 0.906 162 D HN 0.151 8.533 8.370 0.021 0.000 0.528 163 K N -2.582 117.840 120.400 0.036 0.000 2.529 163 K HA 0.221 nan 4.320 nan 0.000 0.215 163 K C -1.487 175.133 176.600 0.034 0.000 1.286 163 K CA 0.024 56.336 56.287 0.042 0.000 0.997 163 K CB 2.756 35.277 32.500 0.034 0.000 1.063 163 K HN -0.155 8.022 8.250 0.020 0.085 0.590 164 K N -3.007 117.395 120.400 0.004 0.000 2.523 164 K HA 0.674 nan 4.320 nan 0.000 0.257 164 K C -2.938 173.608 176.600 -0.091 0.000 0.932 164 K CA -1.011 55.264 56.287 -0.020 0.000 0.812 164 K CB 4.122 36.608 32.500 -0.024 0.000 1.326 164 K HN -0.376 7.871 8.250 -0.005 0.000 0.433 165 V N 0.835 120.674 119.914 -0.124 0.000 3.120 165 V HA 0.707 nan 4.120 nan 0.000 0.303 165 V C -2.522 173.373 176.094 -0.331 0.000 1.238 165 V CA -1.695 60.416 62.300 -0.315 0.000 1.008 165 V CB 4.191 35.818 31.823 -0.326 0.000 1.064 165 V HN 0.301 8.456 8.190 -0.057 0.000 0.434 166 G N 2.711 111.160 108.800 -0.584 0.000 2.601 166 G HA2 0.720 nan 3.960 nan 0.000 0.291 166 G HA3 0.720 nan 3.960 nan 0.000 0.291 166 G C -2.870 171.679 174.900 -0.586 0.000 1.456 166 G CA 0.706 45.585 45.100 -0.368 0.000 0.804 166 G HN -0.264 7.554 8.290 -0.787 0.000 0.499 167 W N -1.680 119.440 121.300 -0.300 0.000 2.864 167 W HA 0.737 nan 4.660 nan 0.000 0.343 167 W C -1.818 174.580 176.519 -0.202 0.000 1.109 167 W CA -1.457 55.637 57.345 -0.418 0.000 1.192 167 W CB 4.921 33.728 29.460 -1.089 0.000 1.426 167 W HN 0.894 9.189 8.180 0.191 0.000 0.529 168 K N -2.811 117.636 120.400 0.078 0.000 2.482 168 K HA 0.682 nan 4.320 nan 0.000 0.251 168 K C -1.998 174.670 176.600 0.114 0.000 0.936 168 K CA -1.125 55.225 56.287 0.105 0.000 0.791 168 K CB 3.046 35.581 32.500 0.058 0.000 1.213 168 K HN 0.604 8.880 8.250 0.044 0.000 0.428 169 V N 4.674 124.661 119.914 0.122 0.000 2.311 169 V HA 0.682 nan 4.120 nan 0.000 0.275 169 V C -0.872 175.414 176.094 0.320 0.000 1.022 169 V CA -0.921 61.435 62.300 0.092 0.000 0.830 169 V CB -0.243 31.359 31.823 -0.367 0.000 1.012 169 V HN 0.847 9.128 8.190 0.151 0.000 0.452 170 I N 1.890 122.647 120.570 0.312 0.000 2.525 170 I HA 0.849 nan 4.170 nan 0.000 0.301 170 I C -1.623 174.635 176.117 0.235 0.000 0.992 170 I CA -2.677 58.808 61.300 0.308 0.000 1.162 170 I CB 2.950 41.038 38.000 0.147 0.000 1.332 170 I HN 0.341 8.685 8.210 0.223 0.000 0.458 171 F N 5.771 125.634 119.950 -0.145 0.000 2.541 171 F HA -0.296 nan 4.527 nan 0.000 0.378 171 F C -1.758 173.891 175.800 -0.252 0.000 1.068 171 F CA 1.541 59.134 58.000 -0.678 0.000 1.199 171 F CB 0.560 39.385 39.000 -0.292 0.000 1.091 171 F HN 0.071 8.547 8.300 0.293 0.000 0.555 172 N N 6.045 124.244 118.700 -0.834 0.000 2.335 172 N HA 0.032 nan 4.740 nan 0.000 0.197 172 N C -1.700 173.390 175.510 -0.701 0.000 1.045 172 N CA 1.418 54.165 53.050 -0.505 0.000 0.928 172 N CB 2.240 40.540 38.487 -0.311 0.000 1.118 172 N HN 0.785 8.408 8.380 -1.077 0.110 0.471 173 N N -4.593 113.565 118.700 -0.905 0.000 3.046 173 N HA 0.239 nan 4.740 nan 0.000 0.243 173 N C -2.073 173.128 175.510 -0.515 0.000 1.452 173 N CA -0.608 52.070 53.050 -0.619 0.000 0.882 173 N CB 2.744 41.097 38.487 -0.223 0.000 1.425 173 N HN -0.746 7.123 8.380 -0.852 0.000 0.517 174 M N -0.710 118.786 119.600 -0.174 0.000 2.465 174 M HA 0.209 nan 4.480 nan 0.000 0.284 174 M C -2.287 173.994 176.300 -0.032 0.000 1.212 174 M CA -0.025 55.245 55.300 -0.050 0.000 0.910 174 M CB 4.477 37.166 32.600 0.148 0.000 1.725 174 M HN 0.417 8.664 8.290 -0.071 0.000 0.477 175 V N 3.025 122.916 119.914 -0.038 0.000 2.530 175 V HA 0.235 nan 4.120 nan 0.000 0.282 175 V C -0.649 175.470 176.094 0.041 0.000 1.048 175 V CA -0.199 62.069 62.300 -0.054 0.000 0.997 175 V CB -0.269 31.509 31.823 -0.075 0.000 0.987 175 V HN 0.251 8.425 8.190 -0.027 0.000 0.477 176 N N 7.219 125.983 118.700 0.106 0.000 2.564 176 N HA 0.179 nan 4.740 nan 0.000 0.248 176 N C -0.989 174.629 175.510 0.180 0.000 0.986 176 N CA -1.583 51.574 53.050 0.178 0.000 0.921 176 N CB 1.252 39.922 38.487 0.304 0.000 1.136 176 N HN 0.464 8.884 8.380 0.068 0.000 0.509 177 Q N 6.490 126.364 119.800 0.122 0.000 2.453 177 Q HA -0.315 nan 4.340 nan 0.000 0.330 177 Q C -0.879 175.212 176.000 0.152 0.000 1.417 177 Q CA 0.877 56.750 55.803 0.117 0.000 0.902 177 Q CB -2.032 26.772 28.738 0.110 0.000 1.154 177 Q HN 0.790 9.119 8.270 0.099 0.000 0.395 178 N N -7.371 111.391 118.700 0.103 0.000 2.936 178 N HA -0.409 nan 4.740 nan 0.000 0.236 178 N C -1.235 174.324 175.510 0.081 0.000 0.930 178 N CA 1.563 54.664 53.050 0.086 0.000 0.966 178 N CB -0.749 37.826 38.487 0.147 0.000 1.090 178 N HN 0.146 8.565 8.380 0.065 0.000 0.592 179 W N -0.477 120.797 121.300 -0.044 0.000 2.882 179 W HA 0.109 nan 4.660 nan 0.000 0.345 179 W C -1.466 174.876 176.519 -0.295 0.000 1.125 179 W CA 0.321 57.601 57.345 -0.108 0.000 1.167 179 W CB 2.789 32.225 29.460 -0.040 0.000 1.431 179 W HN -0.593 7.519 8.180 0.214 0.196 0.543 180 G N 0.199 108.655 108.800 -0.575 0.000 2.456 180 G HA2 -0.245 nan 3.960 nan 0.000 0.204 180 G HA3 -0.245 nan 3.960 nan 0.000 0.204 180 G C -2.367 172.209 174.900 -0.540 0.000 1.193 180 G CA -0.484 44.126 45.100 -0.817 0.000 1.220 180 G HN -0.187 7.534 8.290 -0.948 0.000 0.565 181 P HA 0.506 nan 4.420 nan 0.000 0.274 181 P C -2.005 175.054 177.300 -0.402 0.000 1.246 181 P CA -0.313 62.561 63.100 -0.377 0.000 0.795 181 P CB 0.856 32.428 31.700 -0.213 0.000 1.006 182 Y N -1.577 118.711 120.300 -0.020 0.000 2.568 182 Y HA 0.318 nan 4.550 nan 0.000 0.327 182 Y C -0.702 175.233 175.900 0.057 0.000 1.163 182 Y CA -1.284 56.823 58.100 0.011 0.000 1.219 182 Y CB 3.113 41.548 38.460 -0.042 0.000 1.308 182 Y HN 0.414 8.659 8.280 -0.059 0.000 0.503 183 D N -2.307 118.276 120.400 0.305 0.000 2.798 183 D HA 0.302 nan 4.640 nan 0.000 0.308 183 D C 0.958 177.464 176.300 0.344 0.000 1.187 183 D CA -1.929 52.287 54.000 0.361 0.000 1.033 183 D CB 1.943 42.891 40.800 0.245 0.000 1.445 183 D HN 0.008 8.579 8.370 0.335 0.000 0.550 184 R N -3.206 117.538 120.500 0.407 0.000 2.237 184 R HA -0.182 nan 4.340 nan 0.000 0.219 184 R C 0.240 176.715 176.300 0.292 0.000 1.080 184 R CA 2.561 58.888 56.100 0.377 0.000 0.995 184 R CB -0.026 30.505 30.300 0.385 0.000 0.875 184 R HN 0.457 9.010 8.270 0.471 0.000 0.462 185 D N -2.815 117.737 120.400 0.254 0.000 2.463 185 D HA 0.215 nan 4.640 nan 0.000 0.224 185 D C -0.787 175.673 176.300 0.265 0.000 1.174 185 D CA -0.779 53.350 54.000 0.216 0.000 0.829 185 D CB 0.061 40.954 40.800 0.154 0.000 0.993 185 D HN -0.351 8.342 8.370 0.256 -0.169 0.497 186 S N 0.487 116.377 115.700 0.317 0.000 2.580 186 S HA 0.030 nan 4.470 nan 0.000 0.274 186 S C -1.081 173.814 174.600 0.492 0.000 1.329 186 S CA 1.316 59.732 58.200 0.360 0.000 1.036 186 S CB 0.869 64.291 63.200 0.372 0.000 0.919 186 S HN -0.625 7.796 8.310 0.312 0.076 0.515 187 W N 4.227 125.625 121.300 0.162 0.000 3.615 187 W HA -0.051 nan 4.660 nan 0.000 0.319 187 W C -3.069 173.532 176.519 0.137 0.000 1.172 187 W CA -0.290 57.136 57.345 0.135 0.000 1.240 187 W CB 2.787 32.310 29.460 0.105 0.000 1.313 187 W HN -0.160 8.262 8.180 0.404 0.000 0.487 188 N N 7.583 126.050 118.700 -0.388 0.000 2.442 188 N HA 0.392 nan 4.740 nan 0.000 0.274 188 N C -0.772 174.405 175.510 -0.555 0.000 1.002 188 N CA -3.121 49.786 53.050 -0.238 0.000 0.910 188 N CB 2.504 40.965 38.487 -0.044 0.000 1.244 188 N HN 0.123 7.915 8.380 -0.779 0.120 0.492 189 P HA -0.313 nan 4.420 nan 0.000 0.218 189 P C 0.381 177.501 177.300 -0.299 0.000 1.147 189 P CA 2.346 65.344 63.100 -0.170 0.000 0.827 189 P CB 0.213 31.907 31.700 -0.010 0.000 0.778 190 V N -3.786 115.879 119.914 -0.415 0.000 2.426 190 V HA -0.178 nan 4.120 nan 0.000 0.242 190 V C 1.898 177.539 176.094 -0.756 0.000 1.036 190 V CA 2.943 64.872 62.300 -0.619 0.000 1.044 190 V CB -0.193 31.109 31.823 -0.868 0.000 0.688 190 V HN -0.585 7.516 8.190 -0.359 -0.127 0.462 191 Y N -3.194 116.911 120.300 -0.326 0.000 2.481 191 Y HA 0.007 nan 4.550 nan 0.000 0.258 191 Y C 0.384 176.007 175.900 -0.462 0.000 1.103 191 Y CA -0.159 57.755 58.100 -0.311 0.000 1.287 191 Y CB 1.482 39.826 38.460 -0.194 0.000 1.108 191 Y HN -0.591 7.665 8.280 -0.471 -0.258 0.529 192 G N -0.927 107.396 108.800 -0.795 0.000 2.520 192 G HA2 -0.524 nan 3.960 nan 0.000 0.248 192 G HA3 -0.524 nan 3.960 nan 0.000 0.248 192 G C -1.656 172.942 174.900 -0.504 0.000 1.161 192 G CA -0.427 43.799 45.100 -1.456 0.000 0.946 192 G HN 0.467 8.157 8.290 -0.809 0.115 0.565 193 N N 5.415 124.121 118.700 0.009 0.000 2.439 193 N HA 0.136 nan 4.740 nan 0.000 0.249 193 N C -0.144 175.430 175.510 0.108 0.000 1.003 193 N CA -0.878 52.296 53.050 0.206 0.000 0.942 193 N CB -0.089 38.669 38.487 0.452 0.000 1.115 193 N HN 0.135 8.450 8.380 0.096 0.122 0.505 194 Q N 3.812 123.463 119.800 -0.249 0.000 2.247 194 Q HA 0.059 nan 4.340 nan 0.000 0.205 194 Q C 1.730 177.298 176.000 -0.721 0.000 0.896 194 Q CA -0.124 55.397 55.803 -0.470 0.000 0.950 194 Q CB -0.006 28.283 28.738 -0.748 0.000 1.054 194 Q HN 0.635 8.704 8.270 -0.337 0.000 0.482 195 L N 0.617 121.469 121.223 -0.618 0.000 1.997 195 L HA -0.313 nan 4.340 nan 0.000 0.216 195 L C -0.042 176.184 176.870 -1.074 0.000 1.074 195 L CA 3.181 57.505 54.840 -0.860 0.000 0.763 195 L CB 0.242 41.613 42.059 -1.147 0.000 0.890 195 L HN -0.398 7.829 8.230 -0.327 -0.193 0.434 196 F N -7.118 112.459 119.950 -0.622 0.000 2.791 196 F HA 0.167 nan 4.527 nan 0.000 0.308 196 F C -1.213 174.606 175.800 0.030 0.000 1.138 196 F CA -2.758 55.037 58.000 -0.342 0.000 1.294 196 F CB 0.413 39.066 39.000 -0.579 0.000 0.975 196 F HN -0.476 7.239 8.300 -0.976 0.000 0.512 197 M N -1.776 117.888 119.600 0.107 0.000 2.157 197 M HA 0.246 nan 4.480 nan 0.000 0.354 197 M C -1.034 175.255 176.300 -0.017 0.000 1.170 197 M CA -0.367 54.967 55.300 0.057 0.000 1.060 197 M CB 0.998 33.602 32.600 0.008 0.000 1.615 197 M HN -0.709 7.446 8.290 -0.051 0.105 0.460 198 K N 3.790 124.161 120.400 -0.047 0.000 1.984 198 K HA -0.146 nan 4.320 nan 0.000 0.209 198 K C 0.551 177.120 176.600 -0.052 0.000 1.046 198 K CA 1.947 58.214 56.287 -0.033 0.000 0.934 198 K CB 0.681 33.150 32.500 -0.052 0.000 0.717 198 K HN 0.387 8.473 8.250 -0.095 0.106 0.438 199 T N -4.638 109.857 114.554 -0.099 0.000 2.876 199 T HA 0.303 nan 4.350 nan 0.000 0.289 199 T C 0.688 175.415 174.700 0.045 0.000 1.014 199 T CA -1.597 60.491 62.100 -0.019 0.000 0.986 199 T CB 2.043 70.939 68.868 0.046 0.000 1.021 199 T HN -0.331 8.079 8.240 -0.198 -0.290 0.458 200 R N 1.090 121.621 120.500 0.052 0.000 2.115 200 R HA -0.187 nan 4.340 nan 0.000 0.226 200 R C -0.736 175.859 176.300 0.492 0.000 1.100 200 R CA 3.079 59.224 56.100 0.075 0.000 0.980 200 R CB 0.455 30.566 30.300 -0.315 0.000 0.875 200 R HN 0.509 8.776 8.270 -0.005 0.000 0.445 201 N N -4.385 114.604 118.700 0.483 0.000 2.636 201 N HA 0.067 nan 4.740 nan 0.000 0.287 201 N C -1.397 174.374 175.510 0.436 0.000 1.817 201 N CA -1.290 52.101 53.050 0.569 0.000 0.842 201 N CB 0.485 39.186 38.487 0.356 0.000 1.353 201 N HN -0.369 8.195 8.380 0.306 0.000 0.500 202 G N -0.259 108.876 108.800 0.558 0.000 2.325 202 G HA2 0.122 nan 3.960 nan 0.000 0.298 202 G HA3 0.122 nan 3.960 nan 0.000 0.298 202 G C -0.248 174.792 174.900 0.233 0.000 1.134 202 G CA -0.952 44.328 45.100 0.299 0.000 0.876 202 G HN -0.673 8.109 8.290 0.819 0.000 0.452 203 S N 6.081 121.785 115.700 0.007 0.000 3.944 203 S HA -0.079 nan 4.470 nan 0.000 0.215 203 S C -0.947 173.627 174.600 -0.043 0.000 1.220 203 S CA 1.337 59.460 58.200 -0.128 0.000 0.950 203 S CB -1.350 61.767 63.200 -0.139 0.000 1.615 203 S HN 0.372 8.691 8.310 0.015 0.000 0.466 204 M N 1.436 121.074 119.600 0.062 0.000 2.719 204 M HA 0.240 nan 4.480 nan 0.000 0.291 204 M C -1.568 174.777 176.300 0.075 0.000 1.264 204 M CA -1.857 53.463 55.300 0.033 0.000 0.811 204 M CB 3.107 35.702 32.600 -0.007 0.000 1.756 204 M HN -0.265 8.125 8.290 0.233 0.039 0.464 205 K N 0.173 120.582 120.400 0.015 0.000 2.382 205 K HA -0.093 nan 4.320 nan 0.000 0.275 205 K C 1.610 178.201 176.600 -0.015 0.000 1.009 205 K CA 0.139 56.444 56.287 0.030 0.000 0.970 205 K CB 0.342 32.844 32.500 0.004 0.000 0.934 205 K HN 0.358 8.603 8.250 -0.008 0.000 0.479 206 A N 4.884 127.739 122.820 0.058 0.000 1.948 206 A HA -0.278 nan 4.320 nan 0.000 0.220 206 A C 1.490 178.800 177.584 -0.457 0.000 1.177 206 A CA 2.977 54.884 52.037 -0.216 0.000 0.636 206 A CB -0.517 18.524 19.000 0.068 0.000 0.815 206 A HN 0.866 8.993 8.150 0.161 0.120 0.449 207 A N -5.097 117.635 122.820 -0.148 0.000 2.248 207 A HA -0.136 nan 4.320 nan 0.000 0.210 207 A C 0.596 178.174 177.584 -0.010 0.000 1.174 207 A CA 1.551 53.596 52.037 0.013 0.000 0.750 207 A CB -0.598 18.458 19.000 0.093 0.000 0.780 207 A HN 0.312 8.414 8.150 -0.048 0.020 0.478 208 D N -3.545 116.754 120.400 -0.168 0.000 2.469 208 D HA 0.213 nan 4.640 nan 0.000 0.213 208 D C -0.678 175.486 176.300 -0.227 0.000 1.135 208 D CA 0.423 54.358 54.000 -0.108 0.000 0.834 208 D CB 1.504 42.263 40.800 -0.068 0.000 1.009 208 D HN -0.112 7.897 8.370 -0.258 0.207 0.507 209 N N -0.017 118.363 118.700 -0.533 0.000 2.279 209 N HA 0.064 nan 4.740 nan 0.000 0.226 209 N C -1.821 173.363 175.510 -0.544 0.000 1.126 209 N CA -0.187 52.473 53.050 -0.650 0.000 0.846 209 N CB 0.466 38.245 38.487 -1.181 0.000 1.050 209 N HN -0.155 7.629 8.380 -0.704 0.173 0.502 210 F N -2.261 117.644 119.950 -0.074 0.000 2.425 210 F HA 0.316 nan 4.527 nan 0.000 0.331 210 F C -0.679 175.181 175.800 0.100 0.000 1.085 210 F CA -1.698 56.325 58.000 0.038 0.000 1.028 210 F CB 2.239 41.253 39.000 0.024 0.000 1.177 210 F HN -0.869 7.275 8.300 -0.129 0.079 0.487 211 L N 1.135 122.599 121.223 0.403 0.000 2.543 211 L HA -0.253 nan 4.340 nan 0.000 0.285 211 L C -0.974 176.065 176.870 0.280 0.000 1.236 211 L CA 0.758 55.779 54.840 0.303 0.000 0.871 211 L CB 0.678 42.952 42.059 0.359 0.000 1.121 211 L HN 0.099 8.527 8.230 0.495 0.099 0.501 212 D N 6.732 127.224 120.400 0.153 0.000 2.390 212 D HA 0.066 nan 4.640 nan 0.000 0.249 212 D C 0.022 176.318 176.300 -0.008 0.000 1.144 212 D CA -2.225 51.832 54.000 0.095 0.000 0.880 212 D CB 0.589 41.426 40.800 0.062 0.000 1.182 212 D HN -0.206 8.240 8.370 0.127 0.000 0.451 213 P HA -0.182 nan 4.420 nan 0.000 0.218 213 P C 1.027 178.237 177.300 -0.152 0.000 1.148 213 P CA 1.939 64.834 63.100 -0.342 0.000 0.822 213 P CB 0.311 31.814 31.700 -0.328 0.000 0.784 214 N N -1.585 117.079 118.700 -0.060 0.000 2.520 214 N HA -0.157 nan 4.740 nan 0.000 0.185 214 N C 0.463 175.970 175.510 -0.006 0.000 1.068 214 N CA 1.367 54.403 53.050 -0.023 0.000 0.911 214 N CB -0.401 38.084 38.487 -0.004 0.000 0.961 214 N HN -0.344 8.230 8.380 -0.040 -0.218 0.446 215 K N -3.072 117.327 120.400 -0.001 0.000 2.353 215 K HA 0.068 nan 4.320 nan 0.000 0.195 215 K C -1.561 175.065 176.600 0.043 0.000 1.031 215 K CA -0.278 56.026 56.287 0.028 0.000 1.079 215 K CB 1.138 33.665 32.500 0.045 0.000 0.857 215 K HN -0.367 7.682 8.250 -0.015 0.191 0.535 216 A N -2.588 120.243 122.820 0.017 0.000 2.263 216 A HA 0.359 nan 4.320 nan 0.000 0.318 216 A C -0.834 176.802 177.584 0.087 0.000 1.111 216 A CA -1.491 50.588 52.037 0.069 0.000 0.901 216 A CB 1.241 20.245 19.000 0.007 0.000 1.280 216 A HN -0.709 7.227 8.150 -0.040 0.190 0.503 217 S N -0.907 114.911 115.700 0.196 0.000 2.537 217 S HA -0.064 nan 4.470 nan 0.000 0.286 217 S C 2.149 176.843 174.600 0.157 0.000 1.299 217 S CA -0.101 58.238 58.200 0.232 0.000 1.067 217 S CB 0.762 64.234 63.200 0.454 0.000 0.864 217 S HN -0.081 8.393 8.310 0.274 0.000 0.494 218 S N 9.598 125.356 115.700 0.096 0.000 2.442 218 S HA -0.226 nan 4.470 nan 0.000 0.236 218 S C 1.472 176.108 174.600 0.061 0.000 1.007 218 S CA 3.116 61.346 58.200 0.049 0.000 0.965 218 S CB -0.401 62.813 63.200 0.023 0.000 0.773 218 S HN 0.429 8.794 8.310 0.092 0.000 0.504 219 L N 0.715 121.982 121.223 0.074 0.000 2.141 219 L HA -0.233 nan 4.340 nan 0.000 0.209 219 L C 0.755 177.775 176.870 0.249 0.000 1.094 219 L CA 2.295 57.147 54.840 0.019 0.000 0.763 219 L CB -0.304 41.582 42.059 -0.288 0.000 0.908 219 L HN -0.806 7.445 8.230 0.103 0.041 0.437 220 L N -4.340 117.080 121.223 0.328 0.000 2.046 220 L HA -0.375 nan 4.340 nan 0.000 0.208 220 L C 1.625 178.651 176.870 0.259 0.000 1.077 220 L CA 2.935 58.006 54.840 0.385 0.000 0.747 220 L CB -0.198 42.031 42.059 0.284 0.000 0.896 220 L HN -0.494 7.786 8.230 0.302 0.131 0.432 221 S N -3.053 112.714 115.700 0.112 0.000 2.431 221 S HA -0.087 nan 4.470 nan 0.000 0.210 221 S C 2.124 176.791 174.600 0.111 0.000 1.013 221 S CA 2.624 60.878 58.200 0.090 0.000 0.920 221 S CB -0.024 63.160 63.200 -0.027 0.000 0.882 221 S HN -0.834 7.519 8.310 0.071 0.000 0.567 222 S N 2.026 117.768 115.700 0.070 0.000 2.423 222 S HA -0.157 nan 4.470 nan 0.000 0.231 222 S C 0.688 175.331 174.600 0.072 0.000 1.014 222 S CA 2.496 60.730 58.200 0.056 0.000 0.965 222 S CB 0.478 63.688 63.200 0.017 0.000 0.785 222 S HN -0.514 7.823 8.310 0.045 0.000 0.495 223 G N -1.119 107.735 108.800 0.091 0.000 2.462 223 G HA2 -0.248 nan 3.960 nan 0.000 0.685 223 G HA3 -0.248 nan 3.960 nan 0.000 0.685 223 G C -2.353 172.465 174.900 -0.136 0.000 1.295 223 G CA -0.602 44.538 45.100 0.067 0.000 0.941 223 G HN -0.859 7.408 8.290 0.102 0.084 0.554 224 F N 0.334 119.948 119.950 -0.559 0.000 2.495 224 F HA 0.430 nan 4.527 nan 0.000 0.327 224 F C -2.042 173.525 175.800 -0.389 0.000 1.103 224 F CA -2.176 55.416 58.000 -0.681 0.000 0.949 224 F CB 3.643 41.809 39.000 -1.391 0.000 1.142 224 F HN -0.088 8.051 8.300 -0.268 0.000 0.457 225 S N 8.356 123.361 115.700 -1.158 0.000 2.434 225 S HA 0.349 nan 4.470 nan 0.000 0.318 225 S C -2.254 171.466 174.600 -1.467 0.000 1.062 225 S CA -2.747 54.870 58.200 -0.971 0.000 1.116 225 S CB 0.429 63.312 63.200 -0.527 0.000 0.977 225 S HN 0.339 8.074 8.310 -0.958 0.000 0.480 226 P HA 0.022 nan 4.420 nan 0.000 0.272 226 P C -2.173 174.516 177.300 -1.019 0.000 1.223 226 P CA 0.107 62.421 63.100 -1.311 0.000 0.784 226 P CB 0.709 31.899 31.700 -0.851 0.000 0.923 227 D N -0.607 119.042 120.400 -1.253 0.000 2.823 227 D HA 0.116 nan 4.640 nan 0.000 0.255 227 D C -1.242 174.682 176.300 -0.627 0.000 1.257 227 D CA -0.537 53.053 54.000 -0.684 0.000 0.803 227 D CB 0.861 41.416 40.800 -0.408 0.000 1.384 227 D HN -0.103 7.058 8.370 -2.015 0.000 0.541 228 F N 1.218 120.923 119.950 -0.409 0.000 2.492 228 F HA 0.393 nan 4.527 nan 0.000 0.327 228 F C -1.747 173.835 175.800 -0.363 0.000 1.079 228 F CA -2.291 55.288 58.000 -0.702 0.000 0.967 228 F CB 2.965 41.063 39.000 -1.502 0.000 1.169 228 F HN -0.266 7.672 8.300 -0.604 0.000 0.472 229 A N 1.133 123.973 122.820 0.033 0.000 2.343 229 A HA 0.797 nan 4.320 nan 0.000 0.316 229 A C -2.477 175.352 177.584 0.408 0.000 1.104 229 A CA -1.464 50.696 52.037 0.205 0.000 0.768 229 A CB 2.558 21.688 19.000 0.217 0.000 1.213 229 A HN 1.003 9.170 8.150 0.028 0.000 0.456 230 T N 2.902 117.674 114.554 0.363 0.000 2.881 230 T HA 0.587 nan 4.350 nan 0.000 0.290 230 T C -2.071 172.765 174.700 0.227 0.000 1.000 230 T CA -1.472 60.868 62.100 0.400 0.000 0.978 230 T CB 2.774 71.921 68.868 0.465 0.000 0.997 230 T HN 0.283 8.677 8.240 0.257 0.000 0.443 231 V N 6.867 126.888 119.914 0.179 0.000 2.398 231 V HA 1.003 nan 4.120 nan 0.000 0.286 231 V C -2.040 174.135 176.094 0.135 0.000 1.026 231 V CA -2.839 59.533 62.300 0.121 0.000 0.868 231 V CB 1.927 33.797 31.823 0.078 0.000 0.982 231 V HN 0.593 8.765 8.190 0.180 0.126 0.443 232 I N 9.311 129.976 120.570 0.159 0.000 2.362 232 I HA 0.622 nan 4.170 nan 0.000 0.289 232 I C -1.153 175.110 176.117 0.243 0.000 0.994 232 I CA -1.201 60.224 61.300 0.209 0.000 1.158 232 I CB 1.987 40.148 38.000 0.268 0.000 1.315 232 I HN 0.961 9.257 8.210 0.143 0.000 0.451 233 T N 4.447 119.078 114.554 0.128 0.000 2.934 233 T HA 0.775 nan 4.350 nan 0.000 0.283 233 T C -1.731 172.866 174.700 -0.171 0.000 1.005 233 T CA -2.419 59.699 62.100 0.030 0.000 1.041 233 T CB 1.744 70.629 68.868 0.028 0.000 1.042 233 T HN 0.745 9.048 8.240 0.105 0.000 0.505 234 M N 1.260 120.627 119.600 -0.388 0.000 2.322 234 M HA 0.329 nan 4.480 nan 0.000 0.285 234 M C -2.852 173.193 176.300 -0.424 0.000 1.119 234 M CA -0.812 54.100 55.300 -0.646 0.000 0.953 234 M CB 4.475 36.044 32.600 -1.718 0.000 1.701 234 M HN 0.195 8.325 8.290 -0.267 0.000 0.479 235 D N 3.758 123.975 120.400 -0.305 0.000 2.348 235 D HA 0.130 nan 4.640 nan 0.000 0.253 235 D C 0.984 177.172 176.300 -0.188 0.000 1.161 235 D CA -0.516 53.364 54.000 -0.199 0.000 0.876 235 D CB 0.964 41.680 40.800 -0.141 0.000 1.160 235 D HN 0.423 8.620 8.370 -0.288 0.000 0.459 236 R N 4.751 125.172 120.500 -0.131 0.000 2.200 236 R HA -0.212 nan 4.340 nan 0.000 0.234 236 R C 0.499 176.759 176.300 -0.068 0.000 1.127 236 R CA 2.619 58.667 56.100 -0.087 0.000 0.989 236 R CB -0.402 29.869 30.300 -0.048 0.000 0.869 236 R HN 0.466 8.666 8.270 -0.117 0.000 0.459 237 K N -4.454 115.905 120.400 -0.069 0.000 2.410 237 K HA 0.104 nan 4.320 nan 0.000 0.200 237 K C -0.814 175.755 176.600 -0.051 0.000 1.023 237 K CA -1.054 55.203 56.287 -0.050 0.000 1.149 237 K CB -0.851 31.623 32.500 -0.042 0.000 0.859 237 K HN -0.363 8.100 8.250 -0.081 -0.261 0.514 238 A N 0.348 123.125 122.820 -0.072 0.000 2.445 238 A HA 0.015 nan 4.320 nan 0.000 0.242 238 A C 0.199 177.763 177.584 -0.033 0.000 1.075 238 A CA 0.666 52.665 52.037 -0.063 0.000 0.777 238 A CB 0.269 19.209 19.000 -0.101 0.000 1.013 238 A HN -0.478 7.444 8.150 -0.097 0.170 0.493 239 S N 2.375 118.064 115.700 -0.019 0.000 2.348 239 S HA -0.298 nan 4.470 nan 0.000 0.221 239 S C -0.431 174.176 174.600 0.012 0.000 1.033 239 S CA 1.990 60.188 58.200 -0.002 0.000 1.010 239 S CB 0.009 63.210 63.200 0.000 0.000 0.891 239 S HN 0.367 8.664 8.310 -0.022 0.000 0.442 240 K N 0.899 121.312 120.400 0.022 0.000 2.281 240 K HA 0.130 nan 4.320 nan 0.000 0.272 240 K C -1.000 175.647 176.600 0.079 0.000 1.048 240 K CA -0.476 55.840 56.287 0.050 0.000 0.898 240 K CB -0.133 32.400 32.500 0.056 0.000 1.128 240 K HN -0.161 8.097 8.250 0.014 0.000 0.460 241 Q N 2.429 122.294 119.800 0.108 0.000 2.244 241 Q HA 0.105 nan 4.340 nan 0.000 0.239 241 Q C -1.148 175.067 176.000 0.358 0.000 0.890 241 Q CA -0.473 55.452 55.803 0.202 0.000 0.964 241 Q CB 0.646 29.478 28.738 0.157 0.000 1.076 241 Q HN 0.385 8.707 8.270 0.086 0.000 0.447 242 Q N -2.664 117.298 119.800 0.271 0.000 2.337 242 Q HA 0.566 nan 4.340 nan 0.000 0.270 242 Q C -0.927 175.211 176.000 0.230 0.000 1.043 242 Q CA -0.953 54.975 55.803 0.208 0.000 0.794 242 Q CB 2.720 31.520 28.738 0.103 0.000 1.281 242 Q HN -0.479 7.800 8.270 0.199 0.110 0.446 243 T N 6.275 120.949 114.554 0.201 0.000 2.893 243 T HA 0.370 nan 4.350 nan 0.000 0.293 243 T C -1.671 173.094 174.700 0.108 0.000 1.027 243 T CA -0.899 61.324 62.100 0.204 0.000 0.988 243 T CB 3.182 72.268 68.868 0.363 0.000 1.043 243 T HN 0.834 9.026 8.240 0.110 0.114 0.461 244 N N 4.611 123.374 118.700 0.104 0.000 2.443 244 N HA 0.849 nan 4.740 nan 0.000 0.295 244 N C -1.449 174.122 175.510 0.101 0.000 1.076 244 N CA -0.111 52.990 53.050 0.084 0.000 0.919 244 N CB 2.199 40.726 38.487 0.066 0.000 1.176 244 N HN -0.019 8.680 8.380 0.113 -0.252 0.487 245 I N 2.708 123.348 120.570 0.118 0.000 2.656 245 I HA 0.210 nan 4.170 nan 0.000 0.292 245 I C -2.734 173.489 176.117 0.178 0.000 1.144 245 I CA -1.736 59.647 61.300 0.138 0.000 1.038 245 I CB 3.944 42.020 38.000 0.125 0.000 1.244 245 I HN 0.728 9.013 8.210 0.125 0.000 0.420 246 D N 8.468 128.961 120.400 0.154 0.000 2.192 246 D HA 0.665 nan 4.640 nan 0.000 0.246 246 D C -1.863 174.560 176.300 0.206 0.000 1.042 246 D CA -0.463 53.632 54.000 0.157 0.000 0.847 246 D CB 2.679 43.540 40.800 0.102 0.000 1.186 246 D HN 0.090 8.539 8.370 0.131 0.000 0.461 247 V N 2.783 122.855 119.914 0.264 0.000 2.444 247 V HA 0.653 nan 4.120 nan 0.000 0.294 247 V C -1.145 175.130 176.094 0.302 0.000 1.022 247 V CA -1.097 61.392 62.300 0.316 0.000 0.850 247 V CB 2.331 34.411 31.823 0.428 0.000 0.992 247 V HN 0.962 9.191 8.190 0.249 0.111 0.426 248 I N 7.004 127.755 120.570 0.301 0.000 2.362 248 I HA 0.481 nan 4.170 nan 0.000 0.289 248 I C -1.692 174.664 176.117 0.398 0.000 0.994 248 I CA -1.336 60.136 61.300 0.285 0.000 1.158 248 I CB 1.961 40.068 38.000 0.178 0.000 1.315 248 I HN 0.899 9.169 8.210 0.278 0.107 0.451 249 Y N 8.834 129.220 120.300 0.144 0.000 2.341 249 Y HA 0.526 nan 4.550 nan 0.000 0.337 249 Y C -1.831 174.157 175.900 0.146 0.000 1.014 249 Y CA -1.731 56.472 58.100 0.171 0.000 1.111 249 Y CB 1.952 40.503 38.460 0.152 0.000 1.194 249 Y HN 0.721 9.259 8.280 0.430 0.000 0.462 250 E N 2.414 122.777 120.200 0.273 0.000 2.413 250 E HA 0.803 nan 4.350 nan 0.000 0.277 250 E C -2.611 174.077 176.600 0.146 0.000 0.958 250 E CA -1.868 54.643 56.400 0.185 0.000 0.779 250 E CB 4.877 34.652 29.700 0.124 0.000 1.278 250 E HN 0.985 9.393 8.360 0.255 0.105 0.456 251 R N 0.973 121.510 120.500 0.062 0.000 2.476 251 R HA 0.607 nan 4.340 nan 0.000 0.305 251 R C -2.123 174.122 176.300 -0.092 0.000 0.965 251 R CA -1.128 54.929 56.100 -0.071 0.000 0.867 251 R CB 3.468 33.726 30.300 -0.070 0.000 1.176 251 R HN 0.514 8.822 8.270 0.063 0.000 0.447 252 V N 7.395 127.219 119.914 -0.151 0.000 2.407 252 V HA 0.627 nan 4.120 nan 0.000 0.278 252 V C -1.367 174.607 176.094 -0.200 0.000 1.037 252 V CA -0.917 61.308 62.300 -0.125 0.000 0.900 252 V CB 1.044 32.795 31.823 -0.121 0.000 0.983 252 V HN 0.402 8.467 8.190 -0.208 0.000 0.459 253 R N 5.859 126.291 120.500 -0.112 0.000 2.445 253 R HA 0.614 nan 4.340 nan 0.000 0.308 253 R C -1.301 174.896 176.300 -0.173 0.000 0.961 253 R CA -1.434 54.581 56.100 -0.141 0.000 0.862 253 R CB 3.096 33.420 30.300 0.041 0.000 1.144 253 R HN 1.102 9.248 8.270 -0.006 0.120 0.447 254 D N 3.431 123.500 120.400 -0.551 0.000 2.340 254 D HA 0.428 nan 4.640 nan 0.000 0.251 254 D C -1.505 174.726 176.300 -0.115 0.000 1.080 254 D CA -0.019 53.689 54.000 -0.486 0.000 0.971 254 D CB 2.096 42.394 40.800 -0.837 0.000 1.137 254 D HN 0.439 8.244 8.370 -0.943 0.000 0.475 255 D N 0.070 120.474 120.400 0.007 0.000 2.414 255 D HA 0.380 nan 4.640 nan 0.000 0.232 255 D C -2.029 174.515 176.300 0.407 0.000 1.070 255 D CA -1.570 52.540 54.000 0.184 0.000 0.839 255 D CB 1.711 42.442 40.800 -0.115 0.000 1.079 255 D HN 0.376 8.712 8.370 -0.057 0.000 0.521 256 Y N 7.556 128.103 120.300 0.412 0.000 2.331 256 Y HA 0.489 nan 4.550 nan 0.000 0.338 256 Y C -2.476 173.633 175.900 0.349 0.000 0.976 256 Y CA -1.462 56.873 58.100 0.392 0.000 1.137 256 Y CB 2.829 41.517 38.460 0.379 0.000 1.172 256 Y HN 0.817 9.469 8.280 0.620 0.000 0.478 257 Q N 6.023 125.722 119.800 -0.169 0.000 2.353 257 Q HA 0.667 nan 4.340 nan 0.000 0.268 257 Q C -1.838 174.120 176.000 -0.069 0.000 1.045 257 Q CA -1.829 53.977 55.803 0.005 0.000 0.811 257 Q CB 4.173 32.975 28.738 0.106 0.000 1.305 257 Q HN 1.109 9.095 8.270 -0.286 0.113 0.447 258 L N 3.293 124.605 121.223 0.149 0.000 2.305 258 L HA 0.650 nan 4.340 nan 0.000 0.284 258 L C -1.924 175.167 176.870 0.368 0.000 1.013 258 L CA -0.977 53.948 54.840 0.142 0.000 0.819 258 L CB 1.278 43.225 42.059 -0.188 0.000 1.227 258 L HN 0.372 8.776 8.230 0.290 0.000 0.417 259 H N -0.145 119.114 119.070 0.315 0.000 2.600 259 H HA 0.621 nan 4.556 nan 0.000 0.357 259 H C -2.118 173.440 175.328 0.383 0.000 1.106 259 H CA -2.704 53.544 56.048 0.333 0.000 1.193 259 H CB 3.248 33.117 29.762 0.178 0.000 1.594 259 H HN 0.532 9.071 8.280 0.431 0.000 0.526 260 W N 4.976 126.262 121.300 -0.023 0.000 2.335 260 W HA 0.063 nan 4.660 nan 0.000 0.306 260 W C -0.543 175.785 176.519 -0.318 0.000 1.216 260 W CA -0.778 56.292 57.345 -0.457 0.000 1.237 260 W CB 1.539 30.554 29.460 -0.742 0.000 1.243 260 W HN 0.617 8.949 8.180 0.423 0.101 0.493 261 T N 6.785 120.753 114.554 -0.977 0.000 3.218 261 T HA 0.309 nan 4.350 nan 0.000 0.236 261 T C 0.522 174.680 174.700 -0.905 0.000 1.005 261 T CA -1.615 60.053 62.100 -0.721 0.000 1.055 261 T CB -1.085 67.448 68.868 -0.559 0.000 1.136 261 T HN 0.573 8.102 8.240 -1.185 0.000 0.577 262 S N 0.644 115.707 115.700 -1.060 0.000 3.077 262 S HA -0.368 nan 4.470 nan 0.000 0.307 262 S C -0.238 174.086 174.600 -0.460 0.000 1.291 262 S CA 2.289 60.197 58.200 -0.487 0.000 1.069 262 S CB -0.762 62.350 63.200 -0.146 0.000 1.218 262 S HN 0.330 7.959 8.310 -1.009 0.075 0.699 263 T N -7.959 106.013 114.554 -0.971 0.000 3.304 263 T HA 0.127 nan 4.350 nan 0.000 0.269 263 T C -1.176 173.021 174.700 -0.838 0.000 0.895 263 T CA 0.170 61.940 62.100 -0.550 0.000 0.948 263 T CB 1.389 70.053 68.868 -0.341 0.000 1.242 263 T HN 0.104 7.324 8.240 -1.540 0.096 0.522 264 N N -1.118 116.782 118.700 -1.334 0.000 2.972 264 N HA 0.448 nan 4.740 nan 0.000 0.262 264 N C -2.254 172.650 175.510 -1.010 0.000 1.478 264 N CA -0.850 51.635 53.050 -0.941 0.000 0.841 264 N CB 2.248 40.622 38.487 -0.189 0.000 1.512 264 N HN -0.828 6.741 8.380 -1.352 0.000 0.548 265 W N -1.748 119.482 121.300 -0.116 0.000 2.381 265 W HA 0.274 nan 4.660 nan 0.000 0.329 265 W C -0.448 176.006 176.519 -0.109 0.000 1.157 265 W CA -0.624 56.719 57.345 -0.003 0.000 1.240 265 W CB 1.639 31.187 29.460 0.146 0.000 1.199 265 W HN 0.369 8.721 8.180 0.287 0.000 0.579 266 K N 1.733 122.155 120.400 0.037 0.000 2.426 266 K HA 0.471 nan 4.320 nan 0.000 0.254 266 K C -1.144 175.505 176.600 0.083 0.000 0.936 266 K CA -1.197 55.035 56.287 -0.091 0.000 0.801 266 K CB 3.993 36.261 32.500 -0.387 0.000 1.139 266 K HN 0.743 9.039 8.250 0.077 0.000 0.424 267 G N 3.568 112.408 108.800 0.066 0.000 2.371 267 G HA2 0.641 nan 3.960 nan 0.000 0.326 267 G HA3 0.641 nan 3.960 nan 0.000 0.326 267 G C -2.086 172.902 174.900 0.146 0.000 1.127 267 G CA -1.248 43.872 45.100 0.033 0.000 0.885 267 G HN 0.702 8.884 8.290 -0.006 0.104 0.477 268 T N 4.285 118.849 114.554 0.016 0.000 2.881 268 T HA 0.350 nan 4.350 nan 0.000 0.290 268 T C -2.035 172.768 174.700 0.172 0.000 1.000 268 T CA 0.193 62.422 62.100 0.215 0.000 0.978 268 T CB 2.979 71.964 68.868 0.196 0.000 0.997 268 T HN 0.394 8.443 8.240 -0.318 0.000 0.443 269 N N 4.772 123.664 118.700 0.320 0.000 2.399 269 N HA 0.514 nan 4.740 nan 0.000 0.280 269 N C -1.097 174.551 175.510 0.230 0.000 1.008 269 N CA -0.499 52.786 53.050 0.391 0.000 0.894 269 N CB 2.469 41.286 38.487 0.550 0.000 1.273 269 N HN 0.238 8.822 8.380 0.340 0.000 0.486 270 T N 9.392 124.044 114.554 0.163 0.000 2.758 270 T HA 0.295 nan 4.350 nan 0.000 0.285 270 T C -0.834 173.854 174.700 -0.021 0.000 0.981 270 T CA -0.640 61.477 62.100 0.028 0.000 0.965 270 T CB 1.320 70.156 68.868 -0.053 0.000 0.927 270 T HN 0.780 9.038 8.240 0.211 0.108 0.448 271 K N 6.283 126.663 120.400 -0.033 0.000 2.237 271 K HA 0.046 nan 4.320 nan 0.000 0.270 271 K C -0.011 176.496 176.600 -0.155 0.000 1.015 271 K CA 0.397 56.637 56.287 -0.078 0.000 0.949 271 K CB 0.253 32.734 32.500 -0.033 0.000 0.976 271 K HN 0.504 8.744 8.250 -0.016 0.000 0.472 272 D N 1.136 121.423 120.400 -0.188 0.000 2.686 272 D HA -0.273 nan 4.640 nan 0.000 0.235 272 D C -0.655 175.496 176.300 -0.248 0.000 1.160 272 D CA 1.538 55.425 54.000 -0.187 0.000 0.645 272 D CB -1.559 39.164 40.800 -0.127 0.000 1.039 272 D HN 0.228 8.761 8.370 -0.204 -0.285 0.423 273 K N -2.327 117.843 120.400 -0.384 0.000 2.001 273 K HA -0.134 nan 4.320 nan 0.000 0.208 273 K C 0.370 176.579 176.600 -0.653 0.000 1.048 273 K CA 2.225 58.089 56.287 -0.705 0.000 0.932 273 K CB 1.008 32.726 32.500 -1.303 0.000 0.715 273 K HN -0.133 7.900 8.250 -0.361 0.000 0.437 274 W N -2.873 118.326 121.300 -0.169 0.000 2.781 274 W HA 0.221 nan 4.660 nan 0.000 0.345 274 W C -1.485 174.954 176.519 -0.134 0.000 1.085 274 W CA -1.012 56.246 57.345 -0.145 0.000 1.198 274 W CB 2.667 32.028 29.460 -0.165 0.000 1.423 274 W HN -0.163 7.995 8.180 -0.036 0.000 0.532 275 T N 3.458 118.101 114.554 0.148 0.000 2.890 275 T HA 0.376 nan 4.350 nan 0.000 0.295 275 T C -1.610 173.121 174.700 0.050 0.000 0.993 275 T CA -0.633 61.502 62.100 0.058 0.000 0.979 275 T CB 2.250 71.134 68.868 0.027 0.000 0.967 275 T HN 0.180 8.526 8.240 0.177 0.000 0.441 276 D N 7.111 127.529 120.400 0.028 0.000 2.233 276 D HA 0.405 nan 4.640 nan 0.000 0.240 276 D C -1.765 174.562 176.300 0.045 0.000 1.074 276 D CA -0.525 53.488 54.000 0.021 0.000 0.838 276 D CB 2.137 42.940 40.800 0.005 0.000 1.124 276 D HN 0.819 9.093 8.370 0.017 0.106 0.475 277 R N 4.544 125.071 120.500 0.044 0.000 2.515 277 R HA 0.464 nan 4.340 nan 0.000 0.291 277 R C -1.774 174.559 176.300 0.054 0.000 1.046 277 R CA -0.930 55.209 56.100 0.065 0.000 0.914 277 R CB 2.918 33.252 30.300 0.058 0.000 1.191 277 R HN 0.048 8.335 8.270 0.028 0.000 0.435 278 S N 6.523 122.271 115.700 0.080 0.000 2.498 278 S HA 0.233 nan 4.470 nan 0.000 0.324 278 S C -1.653 172.989 174.600 0.069 0.000 1.071 278 S CA -1.111 57.115 58.200 0.042 0.000 1.113 278 S CB 0.842 64.048 63.200 0.009 0.000 0.976 278 S HN 0.524 8.910 8.310 0.127 0.000 0.462 279 S N 5.471 121.194 115.700 0.039 0.000 2.501 279 S HA 0.488 nan 4.470 nan 0.000 0.301 279 S C -1.283 173.321 174.600 0.006 0.000 1.096 279 S CA -1.465 56.767 58.200 0.054 0.000 1.063 279 S CB 1.671 64.899 63.200 0.048 0.000 1.042 279 S HN 0.470 8.789 8.310 0.015 0.000 0.494 280 E N 3.940 124.150 120.200 0.017 0.000 2.356 280 E HA 0.238 nan 4.350 nan 0.000 0.275 280 E C -2.482 174.059 176.600 -0.098 0.000 0.904 280 E CA -0.945 55.396 56.400 -0.098 0.000 0.757 280 E CB 4.700 34.281 29.700 -0.199 0.000 1.232 280 E HN 0.545 8.958 8.360 0.087 0.000 0.442 281 R N 3.729 124.103 120.500 -0.209 0.000 2.295 281 R HA 0.542 nan 4.340 nan 0.000 0.324 281 R C -1.103 175.022 176.300 -0.291 0.000 0.968 281 R CA -0.750 55.271 56.100 -0.132 0.000 0.837 281 R CB 0.717 30.973 30.300 -0.073 0.000 1.133 281 R HN 0.315 8.435 8.270 -0.249 0.000 0.450 282 Y N 6.961 127.262 120.300 0.002 0.000 2.468 282 Y HA 0.209 nan 4.550 nan 0.000 0.342 282 Y C -1.240 174.641 175.900 -0.032 0.000 1.021 282 Y CA -1.103 56.986 58.100 -0.018 0.000 1.079 282 Y CB 4.375 42.821 38.460 -0.024 0.000 1.226 282 Y HN 1.040 9.319 8.280 0.177 0.107 0.460 283 K N 1.654 122.112 120.400 0.098 0.000 2.339 283 K HA 0.614 nan 4.320 nan 0.000 0.264 283 K C -1.052 175.527 176.600 -0.035 0.000 0.986 283 K CA -1.008 55.295 56.287 0.027 0.000 0.866 283 K CB 2.005 34.509 32.500 0.008 0.000 1.103 283 K HN 0.805 9.010 8.250 0.104 0.107 0.441 284 I N 6.111 126.632 120.570 -0.083 0.000 2.342 284 I HA 0.185 nan 4.170 nan 0.000 0.291 284 I C -1.628 174.356 176.117 -0.221 0.000 1.010 284 I CA -0.074 61.089 61.300 -0.229 0.000 1.308 284 I CB 1.178 38.945 38.000 -0.388 0.000 1.400 284 I HN 1.078 9.165 8.210 -0.035 0.103 0.488 285 D N 7.928 128.189 120.400 -0.231 0.000 2.441 285 D HA 0.273 nan 4.640 nan 0.000 0.231 285 D C 0.198 176.337 176.300 -0.267 0.000 1.073 285 D CA -1.674 52.225 54.000 -0.170 0.000 0.850 285 D CB 0.960 41.673 40.800 -0.146 0.000 1.062 285 D HN 0.148 8.389 8.370 -0.214 0.000 0.524 286 W N 5.617 126.902 121.300 -0.025 0.000 2.519 286 W HA -0.247 nan 4.660 nan 0.000 0.266 286 W C 1.312 177.749 176.519 -0.138 0.000 1.253 286 W CA 2.238 59.565 57.345 -0.031 0.000 1.274 286 W CB 0.489 29.987 29.460 0.065 0.000 1.114 286 W HN 0.616 8.919 8.180 0.205 0.000 0.596 287 E N -1.980 118.263 120.200 0.073 0.000 2.060 287 E HA -0.220 nan 4.350 nan 0.000 0.189 287 E C 1.468 178.017 176.600 -0.086 0.000 0.974 287 E CA 2.138 58.543 56.400 0.008 0.000 0.808 287 E CB -0.071 29.644 29.700 0.025 0.000 0.768 287 E HN -0.529 7.996 8.360 0.088 -0.112 0.453 288 K N -3.358 116.956 120.400 -0.143 0.000 2.400 288 K HA 0.054 nan 4.320 nan 0.000 0.194 288 K C -0.915 175.499 176.600 -0.309 0.000 1.033 288 K CA -0.028 56.158 56.287 -0.168 0.000 1.021 288 K CB 0.806 33.231 32.500 -0.125 0.000 0.808 288 K HN -0.594 7.866 8.250 -0.134 -0.290 0.505 289 E N -3.897 115.948 120.200 -0.592 0.000 2.246 289 E HA -0.492 nan 4.350 nan 0.000 0.211 289 E C -2.231 173.805 176.600 -0.940 0.000 1.278 289 E CA 0.675 56.297 56.400 -1.296 0.000 0.694 289 E CB -2.317 26.892 29.700 -0.817 0.000 1.166 289 E HN -0.325 7.680 8.360 -0.509 0.050 0.370 290 E N -7.362 112.449 120.200 -0.647 0.000 2.413 290 E HA 0.380 nan 4.350 nan 0.000 0.277 290 E C -2.531 173.929 176.600 -0.232 0.000 0.958 290 E CA -2.472 53.813 56.400 -0.193 0.000 0.779 290 E CB 3.798 33.455 29.700 -0.073 0.000 1.278 290 E HN -0.495 7.460 8.360 -0.675 0.000 0.456 291 M N 1.375 120.730 119.600 -0.407 0.000 2.395 291 M HA 0.615 nan 4.480 nan 0.000 0.307 291 M C -1.334 174.925 176.300 -0.068 0.000 1.091 291 M CA -0.643 54.438 55.300 -0.365 0.000 0.919 291 M CB 2.972 35.102 32.600 -0.784 0.000 1.662 291 M HN -0.132 7.927 8.290 -0.385 0.000 0.440 292 T N 1.313 115.879 114.554 0.020 0.000 2.864 292 T HA 0.623 nan 4.350 nan 0.000 0.289 292 T C -2.632 172.132 174.700 0.107 0.000 1.082 292 T CA -1.738 60.412 62.100 0.082 0.000 1.009 292 T CB 3.207 72.095 68.868 0.032 0.000 1.234 292 T HN 0.894 9.132 8.240 -0.003 0.000 0.526 293 N N 0.000 118.725 118.700 0.042 0.000 1.763 293 N HA 0.000 nan 4.740 nan 0.000 0.220 293 N CA 0.000 52.988 53.050 -0.103 0.000 0.885 293 N CB 0.000 38.268 38.487 -0.365 0.000 1.341 293 N HN 0.000 8.411 8.380 0.051 0.000 0.667