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_B 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 D N 0.054 120.454 120.400 -0.001 0.000 2.178 2 D HA -0.203 nan 4.640 nan 0.000 0.201 2 D C 1.350 177.651 176.300 0.001 0.000 0.980 2 D CA 3.223 57.223 54.000 0.000 0.000 0.842 2 D CB -0.120 40.679 40.800 -0.001 0.000 0.948 2 D HN 0.427 8.796 8.370 -0.003 0.000 0.472 3 S N -2.922 112.778 115.700 0.001 0.000 2.461 3 S HA -0.162 nan 4.470 nan 0.000 0.228 3 S C 1.822 176.424 174.600 0.003 0.000 1.005 3 S CA 2.734 60.935 58.200 0.002 0.000 0.942 3 S CB -0.578 62.623 63.200 0.001 0.000 0.776 3 S HN 0.219 8.511 8.310 0.000 0.019 0.514 4 D N 2.907 123.309 120.400 0.003 0.000 2.219 4 D HA -0.122 nan 4.640 nan 0.000 0.205 4 D C 0.753 177.055 176.300 0.004 0.000 0.970 4 D CA 2.838 56.841 54.000 0.004 0.000 0.851 4 D CB 0.189 40.993 40.800 0.006 0.000 0.943 4 D HN -0.537 7.692 8.370 0.003 0.143 0.488 5 I N -7.613 112.959 120.570 0.004 0.000 3.889 5 I HA 0.226 nan 4.170 nan 0.000 0.332 5 I C -1.144 174.975 176.117 0.004 0.000 1.493 5 I CA -0.710 60.593 61.300 0.004 0.000 1.158 5 I CB -0.746 37.257 38.000 0.005 0.000 1.117 5 I HN -0.829 7.250 8.210 0.004 0.133 0.411 6 N N -2.124 116.578 118.700 0.003 0.000 2.741 6 N HA -0.450 nan 4.740 nan 0.000 0.250 6 N C -1.124 174.388 175.510 0.003 0.000 1.115 6 N CA 1.723 54.775 53.050 0.003 0.000 0.724 6 N CB -1.343 37.146 38.487 0.003 0.000 1.090 6 N HN -0.327 7.871 8.380 0.003 0.184 0.558 7 I N -1.334 119.238 120.570 0.003 0.000 2.441 7 I HA 0.082 nan 4.170 nan 0.000 0.295 7 I C -0.911 175.207 176.117 0.002 0.000 0.994 7 I CA -1.572 59.730 61.300 0.003 0.000 1.144 7 I CB 1.937 39.939 38.000 0.003 0.000 1.314 7 I HN -0.113 8.064 8.210 0.003 0.035 0.445 8 K N 6.351 126.752 120.400 0.002 0.000 2.466 8 K HA -0.152 nan 4.320 nan 0.000 0.278 8 K C 0.030 176.630 176.600 -0.000 0.000 1.048 8 K CA 0.328 56.615 56.287 0.001 0.000 1.088 8 K CB 0.949 33.450 32.500 0.002 0.000 0.884 8 K HN 0.274 8.525 8.250 0.002 0.000 0.478 9 T N 6.467 121.020 114.554 -0.001 0.000 2.891 9 T HA -0.220 nan 4.350 nan 0.000 0.296 9 T C 0.811 175.508 174.700 -0.005 0.000 1.025 9 T CA 2.056 64.154 62.100 -0.003 0.000 1.149 9 T CB -0.499 68.367 68.868 -0.004 0.000 1.007 9 T HN 0.126 8.365 8.240 -0.001 0.000 0.528 10 G N 6.996 115.792 108.800 -0.007 0.000 2.179 10 G HA2 -0.336 nan 3.960 nan 0.000 0.260 10 G HA3 -0.336 nan 3.960 nan 0.000 0.260 10 G C 1.378 176.275 174.900 -0.006 0.000 0.977 10 G CA 1.067 46.162 45.100 -0.009 0.000 0.641 10 G HN 0.227 8.610 8.290 -0.007 -0.097 0.533 11 T N 3.570 118.123 114.554 -0.002 0.000 2.788 11 T HA -0.216 nan 4.350 nan 0.000 0.268 11 T C 1.541 176.243 174.700 0.004 0.000 1.044 11 T CA 3.322 65.423 62.100 0.002 0.000 1.139 11 T CB -0.114 68.756 68.868 0.004 0.000 0.867 11 T HN -0.145 8.029 8.240 -0.002 0.065 0.454 12 T N -3.813 110.742 114.554 0.002 0.000 3.144 12 T HA 0.217 nan 4.350 nan 0.000 0.249 12 T C 0.162 174.860 174.700 -0.003 0.000 1.089 12 T CA -0.583 61.521 62.100 0.006 0.000 0.989 12 T CB -0.055 68.818 68.868 0.009 0.000 0.992 12 T HN -0.548 7.898 8.240 -0.000 -0.206 0.540 13 D N 3.384 123.776 120.400 -0.013 0.000 2.341 13 D HA 0.089 nan 4.640 nan 0.000 0.245 13 D C -0.178 176.097 176.300 -0.042 0.000 1.106 13 D CA 0.332 54.314 54.000 -0.031 0.000 0.905 13 D CB 0.899 41.682 40.800 -0.029 0.000 1.202 13 D HN -0.489 7.694 8.370 -0.010 0.181 0.426 14 I N -0.436 120.085 120.570 -0.081 0.000 2.499 14 I HA 0.047 nan 4.170 nan 0.000 0.296 14 I C 0.765 176.840 176.117 -0.070 0.000 0.992 14 I CA 0.281 61.510 61.300 -0.119 0.000 1.297 14 I CB 1.264 39.098 38.000 -0.276 0.000 1.410 14 I HN -0.036 8.122 8.210 -0.087 0.000 0.507 15 G N 5.632 114.407 108.800 -0.042 0.000 2.231 15 G HA2 -0.270 nan 3.960 nan 0.000 0.206 15 G HA3 -0.270 nan 3.960 nan 0.000 0.206 15 G C -0.765 174.138 174.900 0.006 0.000 0.996 15 G CA -0.183 44.910 45.100 -0.010 0.000 0.645 15 G HN 0.573 9.184 8.290 -0.039 -0.344 0.498 16 S N 1.650 117.352 115.700 0.004 0.000 2.562 16 S HA -0.126 nan 4.470 nan 0.000 0.281 16 S C 0.211 174.821 174.600 0.016 0.000 1.333 16 S CA 0.322 58.528 58.200 0.009 0.000 1.052 16 S CB 0.408 63.613 63.200 0.007 0.000 0.884 16 S HN -0.301 8.008 8.310 -0.003 0.000 0.506 17 N N 1.362 120.072 118.700 0.017 0.000 2.740 17 N HA -0.286 nan 4.740 nan 0.000 0.248 17 N C -1.281 174.245 175.510 0.026 0.000 1.062 17 N CA 0.957 54.019 53.050 0.019 0.000 0.704 17 N CB -0.040 38.458 38.487 0.018 0.000 0.968 17 N HN 0.351 8.739 8.380 0.014 0.000 0.547 18 T N 0.132 114.704 114.554 0.029 0.000 2.886 18 T HA 0.195 nan 4.350 nan 0.000 0.292 18 T C -0.515 174.209 174.700 0.040 0.000 1.012 18 T CA -0.384 61.739 62.100 0.039 0.000 0.982 18 T CB 2.736 71.632 68.868 0.046 0.000 1.018 18 T HN -0.395 7.861 8.240 0.026 0.000 0.451 19 T N 7.128 121.707 114.554 0.042 0.000 2.737 19 T HA 0.129 nan 4.350 nan 0.000 0.296 19 T C -0.648 174.087 174.700 0.057 0.000 0.922 19 T CA 0.220 62.344 62.100 0.041 0.000 1.079 19 T CB 0.189 69.076 68.868 0.033 0.000 0.892 19 T HN 0.263 8.529 8.240 0.042 0.000 0.514 20 V N 5.325 125.274 119.914 0.059 0.000 2.481 20 V HA 0.239 nan 4.120 nan 0.000 0.286 20 V C -0.503 175.636 176.094 0.075 0.000 1.042 20 V CA -0.835 61.513 62.300 0.080 0.000 0.928 20 V CB 0.589 32.453 31.823 0.069 0.000 0.986 20 V HN 0.411 8.630 8.190 0.048 0.000 0.462 21 K N 6.645 127.117 120.400 0.120 0.000 2.307 21 K HA 0.476 nan 4.320 nan 0.000 0.263 21 K C -1.029 175.615 176.600 0.073 0.000 0.973 21 K CA -1.255 55.094 56.287 0.103 0.000 0.846 21 K CB 1.499 34.070 32.500 0.118 0.000 1.100 21 K HN -0.046 8.314 8.250 0.183 0.000 0.438 22 T N -2.534 111.946 114.554 -0.124 0.000 2.940 22 T HA 0.731 nan 4.350 nan 0.000 0.288 22 T C -0.846 173.383 174.700 -0.785 0.000 1.045 22 T CA -2.932 58.866 62.100 -0.503 0.000 1.018 22 T CB 2.599 71.241 68.868 -0.377 0.000 1.151 22 T HN 0.265 8.458 8.240 -0.079 0.000 0.529 23 G N -1.730 106.236 108.800 -1.391 0.000 2.667 23 G HA2 0.040 nan 3.960 nan 0.000 0.294 23 G HA3 0.040 nan 3.960 nan 0.000 0.294 23 G C -3.403 171.106 174.900 -0.652 0.000 1.467 23 G CA 0.610 45.110 45.100 -0.999 0.000 0.852 23 G HN -0.316 6.938 8.290 -1.727 0.000 0.521 24 D N 1.526 121.826 120.400 -0.167 0.000 2.256 24 D HA 0.753 nan 4.640 nan 0.000 0.246 24 D C -1.043 175.298 176.300 0.068 0.000 1.042 24 D CA -0.394 53.615 54.000 0.015 0.000 0.841 24 D CB 2.803 43.652 40.800 0.081 0.000 1.223 24 D HN 0.046 8.350 8.370 -0.110 0.000 0.470 25 L N 5.379 126.656 121.223 0.091 0.000 2.372 25 L HA 0.346 nan 4.340 nan 0.000 0.273 25 L C -2.029 174.889 176.870 0.080 0.000 0.989 25 L CA -1.035 53.881 54.840 0.127 0.000 0.841 25 L CB 2.172 44.345 42.059 0.191 0.000 1.225 25 L HN 0.413 8.687 8.230 0.074 0.000 0.414 26 V N 4.554 124.505 119.914 0.063 0.000 2.555 26 V HA 0.636 nan 4.120 nan 0.000 0.302 26 V C -0.626 175.483 176.094 0.026 0.000 1.038 26 V CA -1.268 61.036 62.300 0.007 0.000 0.887 26 V CB 2.166 34.016 31.823 0.044 0.000 0.991 26 V HN 0.252 8.489 8.190 0.078 0.000 0.434 27 T N 7.597 122.137 114.554 -0.022 0.000 2.993 27 T HA 0.450 nan 4.350 nan 0.000 0.312 27 T C -2.562 172.176 174.700 0.063 0.000 1.115 27 T CA -0.270 61.840 62.100 0.018 0.000 1.027 27 T CB 3.052 71.900 68.868 -0.034 0.000 1.116 27 T HN 0.764 8.930 8.240 -0.123 0.000 0.464 28 Y N 4.667 124.978 120.300 0.018 0.000 2.328 28 Y HA 0.414 nan 4.550 nan 0.000 0.336 28 Y C -1.599 174.313 175.900 0.019 0.000 0.960 28 Y CA -1.978 56.156 58.100 0.056 0.000 1.134 28 Y CB 1.478 40.004 38.460 0.110 0.000 1.166 28 Y HN 0.229 8.621 8.280 0.187 0.000 0.464 29 D N 9.013 129.008 120.400 -0.675 0.000 2.456 29 D HA 0.208 nan 4.640 nan 0.000 0.219 29 D C -0.028 175.801 176.300 -0.784 0.000 1.126 29 D CA -1.606 52.084 54.000 -0.517 0.000 0.890 29 D CB 0.548 41.175 40.800 -0.289 0.000 1.025 29 D HN 0.404 8.406 8.370 -0.613 0.000 0.511 30 K N 5.972 126.030 120.400 -0.570 0.000 2.097 30 K HA -0.283 nan 4.320 nan 0.000 0.206 30 K C 1.107 177.625 176.600 -0.137 0.000 1.049 30 K CA 2.642 58.762 56.287 -0.278 0.000 0.933 30 K CB 0.120 32.638 32.500 0.030 0.000 0.717 30 K HN 0.396 8.436 8.250 -0.350 0.000 0.442 31 E N -2.565 117.562 120.200 -0.121 0.000 2.072 31 E HA -0.174 nan 4.350 nan 0.000 0.191 31 E C 1.549 178.108 176.600 -0.067 0.000 0.985 31 E CA 1.939 58.297 56.400 -0.070 0.000 0.801 31 E CB 0.112 29.778 29.700 -0.057 0.000 0.750 31 E HN -0.263 8.085 8.360 -0.141 -0.073 0.452 32 N N -3.642 115.002 118.700 -0.093 0.000 2.336 32 N HA 0.068 nan 4.740 nan 0.000 0.189 32 N C 0.081 175.575 175.510 -0.027 0.000 1.113 32 N CA 0.150 53.172 53.050 -0.047 0.000 0.858 32 N CB 0.931 39.402 38.487 -0.026 0.000 0.970 32 N HN -0.157 8.498 8.380 -0.141 -0.360 0.471 33 G N 0.432 109.183 108.800 -0.083 0.000 2.350 33 G HA2 -0.502 nan 3.960 nan 0.000 0.298 33 G HA3 -0.502 nan 3.960 nan 0.000 0.298 33 G C -2.153 172.793 174.900 0.076 0.000 1.037 33 G CA 0.886 45.997 45.100 0.019 0.000 1.074 33 G HN -0.023 7.999 8.290 -0.157 0.173 0.511 34 M N -0.706 118.858 119.600 -0.059 0.000 2.204 34 M HA 0.345 nan 4.480 nan 0.000 0.293 34 M C -2.133 174.239 176.300 0.119 0.000 0.994 34 M CA -0.552 54.798 55.300 0.085 0.000 0.925 34 M CB 3.991 36.638 32.600 0.079 0.000 1.577 34 M HN -0.367 7.724 8.290 -0.332 0.000 0.439 35 H N 5.342 124.533 119.070 0.201 0.000 2.594 35 H HA 0.413 nan 4.556 nan 0.000 0.304 35 H C -1.639 173.730 175.328 0.069 0.000 1.068 35 H CA -1.136 55.052 56.048 0.233 0.000 1.308 35 H CB 1.850 31.730 29.762 0.197 0.000 1.409 35 H HN 0.786 9.294 8.280 0.379 0.000 0.460 36 K N 8.371 128.568 120.400 -0.338 0.000 2.307 36 K HA 0.336 nan 4.320 nan 0.000 0.263 36 K C -2.159 174.213 176.600 -0.380 0.000 0.973 36 K CA -1.571 54.450 56.287 -0.443 0.000 0.846 36 K CB 1.784 33.888 32.500 -0.661 0.000 1.100 36 K HN 0.897 9.006 8.250 -0.234 0.000 0.438 37 K N 4.539 124.790 120.400 -0.247 0.000 2.426 37 K HA 0.576 nan 4.320 nan 0.000 0.254 37 K C -2.247 174.342 176.600 -0.019 0.000 0.936 37 K CA -1.143 55.060 56.287 -0.140 0.000 0.801 37 K CB 2.942 35.357 32.500 -0.141 0.000 1.139 37 K HN -0.093 8.071 8.250 -0.144 0.000 0.424 38 V N 7.028 126.938 119.914 -0.005 0.000 2.384 38 V HA 0.613 nan 4.120 nan 0.000 0.287 38 V C -1.837 174.293 176.094 0.059 0.000 1.020 38 V CA -0.951 61.340 62.300 -0.015 0.000 0.850 38 V CB 1.234 32.925 31.823 -0.221 0.000 0.987 38 V HN 0.917 8.994 8.190 -0.003 0.111 0.436 39 F N 10.458 130.377 119.950 -0.053 0.000 2.388 39 F HA 0.710 nan 4.527 nan 0.000 0.358 39 F C -2.398 173.379 175.800 -0.039 0.000 1.122 39 F CA -2.539 55.414 58.000 -0.078 0.000 1.056 39 F CB 2.726 41.672 39.000 -0.091 0.000 1.155 39 F HN 0.758 9.163 8.300 0.174 0.000 0.461 40 Y N 4.376 124.194 120.300 -0.804 0.000 2.528 40 Y HA 0.804 nan 4.550 nan 0.000 0.335 40 Y C -2.145 173.312 175.900 -0.738 0.000 1.093 40 Y CA -3.447 54.261 58.100 -0.655 0.000 1.134 40 Y CB 2.921 41.069 38.460 -0.520 0.000 1.253 40 Y HN 0.636 8.313 8.280 -1.006 0.000 0.478 41 S N -0.001 115.539 115.700 -0.266 0.000 2.720 41 S HA 0.337 nan 4.470 nan 0.000 0.278 41 S C -1.504 173.035 174.600 -0.102 0.000 1.172 41 S CA -0.674 57.427 58.200 -0.164 0.000 1.019 41 S CB 2.045 65.187 63.200 -0.096 0.000 1.049 41 S HN 0.205 8.373 8.310 -0.236 0.000 0.483 42 F N 5.852 125.843 119.950 0.069 0.000 2.411 42 F HA 0.465 nan 4.527 nan 0.000 0.350 42 F C -1.023 174.828 175.800 0.084 0.000 1.114 42 F CA 0.059 58.106 58.000 0.079 0.000 1.135 42 F CB 1.575 40.616 39.000 0.068 0.000 1.120 42 F HN 0.592 9.119 8.300 0.379 0.000 0.495 43 I N 5.265 126.003 120.570 0.279 0.000 2.420 43 I HA 0.161 nan 4.170 nan 0.000 0.282 43 I C -1.946 174.292 176.117 0.202 0.000 1.019 43 I CA -0.723 60.688 61.300 0.184 0.000 1.130 43 I CB 1.913 39.974 38.000 0.102 0.000 1.262 43 I HN 0.694 8.972 8.210 0.291 0.107 0.454 44 D N 7.801 128.306 120.400 0.175 0.000 2.505 44 D HA 0.046 nan 4.640 nan 0.000 0.242 44 D C -1.642 174.725 176.300 0.112 0.000 1.136 44 D CA -2.091 52.003 54.000 0.156 0.000 0.954 44 D CB 0.196 41.080 40.800 0.141 0.000 1.002 44 D HN 0.280 8.743 8.370 0.155 0.000 0.512 45 D N 3.645 124.113 120.400 0.113 0.000 2.316 45 D HA -0.015 nan 4.640 nan 0.000 0.245 45 D C 0.538 176.902 176.300 0.106 0.000 1.171 45 D CA -0.839 53.217 54.000 0.093 0.000 0.856 45 D CB 1.141 41.985 40.800 0.075 0.000 1.090 45 D HN -0.393 8.056 8.370 0.131 0.000 0.476 46 K N 5.331 125.775 120.400 0.075 0.000 2.442 46 K HA -0.191 nan 4.320 nan 0.000 0.198 46 K C 0.930 177.565 176.600 0.059 0.000 1.042 46 K CA 1.085 57.408 56.287 0.060 0.000 0.958 46 K CB -0.319 32.206 32.500 0.042 0.000 0.766 46 K HN 0.383 8.671 8.250 0.063 0.000 0.474 47 N N -2.649 116.096 118.700 0.075 0.000 2.336 47 N HA 0.012 nan 4.740 nan 0.000 0.189 47 N C -0.819 174.758 175.510 0.111 0.000 1.113 47 N CA 0.264 53.356 53.050 0.071 0.000 0.858 47 N CB 0.559 39.081 38.487 0.059 0.000 0.970 47 N HN -0.433 8.266 8.380 0.079 -0.272 0.471 48 H N 1.528 120.605 119.070 0.013 0.000 2.463 48 H HA 0.169 nan 4.556 nan 0.000 0.332 48 H C 0.334 175.664 175.328 0.004 0.000 1.127 48 H CA -0.395 55.659 56.048 0.010 0.000 1.238 48 H CB 2.848 32.621 29.762 0.018 0.000 1.478 48 H HN -0.540 7.673 8.280 0.187 0.179 0.499 49 N N 4.141 122.583 118.700 -0.430 0.000 2.571 49 N HA -0.234 nan 4.740 nan 0.000 0.189 49 N C -0.731 174.643 175.510 -0.227 0.000 1.154 49 N CA 1.122 54.006 53.050 -0.277 0.000 0.907 49 N CB -0.147 38.188 38.487 -0.254 0.000 0.977 49 N HN 0.420 8.368 8.380 -0.721 0.000 0.449 50 K N -2.897 117.383 120.400 -0.201 0.000 2.556 50 K HA 0.230 nan 4.320 nan 0.000 0.274 50 K C -1.516 175.148 176.600 0.106 0.000 0.966 50 K CA -1.238 55.020 56.287 -0.049 0.000 0.865 50 K CB 3.740 36.198 32.500 -0.070 0.000 1.444 50 K HN -0.767 7.231 8.250 -0.284 0.081 0.433 51 K N 0.711 121.126 120.400 0.024 0.000 2.185 51 K HA 0.306 nan 4.320 nan 0.000 0.271 51 K C -1.064 175.650 176.600 0.189 0.000 1.013 51 K CA 0.162 56.523 56.287 0.123 0.000 0.943 51 K CB 1.412 33.955 32.500 0.072 0.000 0.998 51 K HN 0.362 8.559 8.250 -0.087 0.000 0.468 52 L N -0.644 120.786 121.223 0.344 0.000 2.371 52 L HA 0.906 nan 4.340 nan 0.000 0.262 52 L C -2.048 175.053 176.870 0.384 0.000 1.006 52 L CA -1.496 53.548 54.840 0.339 0.000 0.818 52 L CB 3.816 45.980 42.059 0.176 0.000 1.354 52 L HN 0.069 8.510 8.230 0.352 0.000 0.415 53 L N 2.026 123.403 121.223 0.256 0.000 2.409 53 L HA 0.690 nan 4.340 nan 0.000 0.272 53 L C -2.501 174.326 176.870 -0.072 0.000 0.980 53 L CA -1.077 53.684 54.840 -0.132 0.000 0.826 53 L CB 3.537 45.299 42.059 -0.495 0.000 1.268 53 L HN 0.361 8.776 8.230 0.308 0.000 0.407 54 V N 7.878 127.729 119.914 -0.105 0.000 2.370 54 V HA 0.599 nan 4.120 nan 0.000 0.283 54 V C -1.218 174.846 176.094 -0.050 0.000 1.023 54 V CA -1.227 61.062 62.300 -0.018 0.000 0.857 54 V CB 1.019 32.858 31.823 0.026 0.000 0.985 54 V HN 0.695 8.679 8.190 -0.163 0.109 0.443 55 I N 7.803 128.374 120.570 0.003 0.000 2.378 55 I HA 0.489 nan 4.170 nan 0.000 0.291 55 I C -1.494 174.674 176.117 0.084 0.000 0.992 55 I CA -0.895 60.405 61.300 -0.001 0.000 1.154 55 I CB 2.184 40.168 38.000 -0.027 0.000 1.315 55 I HN 0.866 9.107 8.210 0.052 0.000 0.448 56 R N 6.956 127.520 120.500 0.106 0.000 2.310 56 R HA 0.609 nan 4.340 nan 0.000 0.324 56 R C -0.898 175.449 176.300 0.079 0.000 0.955 56 R CA -1.559 54.609 56.100 0.115 0.000 0.830 56 R CB 1.602 32.007 30.300 0.175 0.000 1.154 56 R HN 0.880 9.101 8.270 0.094 0.105 0.458 57 T N 4.590 119.173 114.554 0.050 0.000 2.728 57 T HA 0.620 nan 4.350 nan 0.000 0.296 57 T C -0.643 174.013 174.700 -0.073 0.000 0.940 57 T CA -1.158 60.989 62.100 0.078 0.000 1.013 57 T CB -0.242 68.725 68.868 0.166 0.000 0.912 57 T HN 0.234 8.502 8.240 0.047 0.000 0.484 58 K N 5.167 125.556 120.400 -0.019 0.000 1.754 58 K HA 0.728 nan 4.320 nan 0.000 0.264 58 K C -0.246 176.328 176.600 -0.044 0.000 0.932 58 K CA -1.340 54.862 56.287 -0.140 0.000 0.833 58 K CB 3.283 35.705 32.500 -0.131 0.000 2.355 58 K HN 0.640 8.934 8.250 0.074 0.000 0.873 59 G N -1.247 107.511 108.800 -0.070 0.000 2.512 59 G HA2 -0.346 nan 3.960 nan 0.000 0.210 59 G HA3 -0.346 nan 3.960 nan 0.000 0.210 59 G C -1.929 172.980 174.900 0.015 0.000 1.295 59 G CA -0.478 44.640 45.100 0.029 0.000 0.934 59 G HN 0.068 8.295 8.290 -0.105 0.000 0.554 60 T N 2.303 116.933 114.554 0.126 0.000 3.172 60 T HA 0.378 nan 4.350 nan 0.000 0.320 60 T C -1.320 173.466 174.700 0.143 0.000 1.085 60 T CA 0.511 62.636 62.100 0.042 0.000 1.052 60 T CB 2.377 71.268 68.868 0.038 0.000 1.107 60 T HN 0.133 8.400 8.240 0.225 0.108 0.458 61 I N 5.218 125.851 120.570 0.106 0.000 2.297 61 I HA 0.457 nan 4.170 nan 0.000 0.291 61 I C -1.251 174.999 176.117 0.222 0.000 1.033 61 I CA -1.280 60.163 61.300 0.238 0.000 1.253 61 I CB 0.576 38.799 38.000 0.373 0.000 1.396 61 I HN 0.732 8.925 8.210 -0.029 0.000 0.476 62 A N 8.112 131.063 122.820 0.219 0.000 2.555 62 A HA -0.104 nan 4.320 nan 0.000 0.233 62 A C 0.699 178.453 177.584 0.284 0.000 1.060 62 A CA 1.071 53.227 52.037 0.198 0.000 0.759 62 A CB 0.326 19.428 19.000 0.171 0.000 0.995 62 A HN 0.318 8.599 8.150 0.218 0.000 0.506 63 G N -0.609 108.347 108.800 0.261 0.000 2.425 63 G HA2 -0.170 nan 3.960 nan 0.000 0.213 63 G HA3 -0.170 nan 3.960 nan 0.000 0.213 63 G C -0.035 175.014 174.900 0.248 0.000 1.201 63 G CA 0.508 45.815 45.100 0.345 0.000 0.799 63 G HN -0.040 8.308 8.290 0.189 0.056 0.534 64 Q N -3.612 116.301 119.800 0.189 0.000 2.493 64 Q HA -0.515 nan 4.340 nan 0.000 0.278 64 Q C -1.094 174.990 176.000 0.140 0.000 1.198 64 Q CA 0.205 56.087 55.803 0.132 0.000 0.880 64 Q CB -2.168 26.616 28.738 0.076 0.000 1.260 64 Q HN -0.469 7.909 8.270 0.179 0.000 0.470 65 Y N -0.060 120.261 120.300 0.036 0.000 2.650 65 Y HA -0.262 nan 4.550 nan 0.000 0.342 65 Y C -1.423 174.450 175.900 -0.046 0.000 1.110 65 Y CA 1.301 59.396 58.100 -0.008 0.000 1.438 65 Y CB -0.032 38.408 38.460 -0.033 0.000 1.181 65 Y HN -0.793 7.672 8.280 0.309 0.000 0.526 66 R N 7.116 127.494 120.500 -0.205 0.000 2.668 66 R HA 0.335 nan 4.340 nan 0.000 0.272 66 R C -2.073 174.086 176.300 -0.235 0.000 1.019 66 R CA -1.425 54.571 56.100 -0.173 0.000 0.894 66 R CB 4.339 34.604 30.300 -0.058 0.000 1.228 66 R HN 0.516 8.648 8.270 -0.231 0.000 0.460 67 V N 4.279 124.071 119.914 -0.203 0.000 2.352 67 V HA 0.075 nan 4.120 nan 0.000 0.253 67 V C 0.364 176.435 176.094 -0.038 0.000 1.083 67 V CA 1.215 63.405 62.300 -0.184 0.000 0.993 67 V CB -1.912 29.863 31.823 -0.078 0.000 1.111 67 V HN 0.606 8.709 8.190 -0.145 0.000 0.490 68 Y N 4.713 124.931 120.300 -0.138 0.000 2.314 68 Y HA 0.039 nan 4.550 nan 0.000 0.294 68 Y C -0.429 175.451 175.900 -0.034 0.000 1.119 68 Y CA -0.383 57.653 58.100 -0.106 0.000 1.179 68 Y CB 0.319 38.672 38.460 -0.178 0.000 1.025 68 Y HN -0.171 8.328 8.280 0.366 0.000 0.541 69 S N 0.583 115.761 115.700 -0.869 0.000 2.681 69 S HA 0.092 nan 4.470 nan 0.000 0.299 69 S C -1.483 172.978 174.600 -0.231 0.000 1.113 69 S CA -1.149 56.704 58.200 -0.578 0.000 1.013 69 S CB 1.388 64.107 63.200 -0.802 0.000 1.076 69 S HN -0.734 6.884 8.310 -1.154 0.000 0.534 70 E N 2.191 122.322 120.200 -0.115 0.000 2.649 70 E HA 0.071 nan 4.350 nan 0.000 0.310 70 E C -1.190 175.409 176.600 -0.003 0.000 1.036 70 E CA -0.041 56.345 56.400 -0.024 0.000 0.772 70 E CB 1.464 31.159 29.700 -0.008 0.000 1.513 70 E HN 0.358 8.647 8.360 -0.119 0.000 0.384 71 E N 7.131 127.345 120.200 0.023 0.000 2.261 71 E HA 0.067 nan 4.350 nan 0.000 0.308 71 E C 0.299 176.929 176.600 0.050 0.000 1.400 71 E CA -1.400 55.023 56.400 0.038 0.000 1.542 71 E CB -1.441 28.293 29.700 0.057 0.000 1.369 71 E HN 0.362 8.649 8.360 0.038 0.096 0.493 72 G N 3.004 111.825 108.800 0.036 0.000 4.951 72 G HA2 -0.357 nan 3.960 nan 0.000 0.295 72 G HA3 -0.357 nan 3.960 nan 0.000 0.295 72 G C -1.023 173.901 174.900 0.041 0.000 1.540 72 G CA 0.977 46.097 45.100 0.033 0.000 1.044 72 G HN -0.065 8.336 8.290 0.026 -0.095 0.731 73 A N 2.052 124.909 122.820 0.061 0.000 2.418 73 A HA 0.203 nan 4.320 nan 0.000 0.204 73 A C -1.737 175.928 177.584 0.135 0.000 1.744 73 A CA 0.411 52.495 52.037 0.078 0.000 1.159 73 A CB 0.701 19.712 19.000 0.018 0.000 1.020 73 A HN -0.294 7.898 8.150 0.070 0.000 0.451 74 N N -2.585 116.206 118.700 0.153 0.000 2.516 74 N HA 0.114 nan 4.740 nan 0.000 0.197 74 N C -0.585 175.147 175.510 0.369 0.000 1.064 74 N CA 1.154 54.331 53.050 0.211 0.000 0.866 74 N CB 2.342 40.918 38.487 0.149 0.000 1.255 74 N HN -0.479 7.975 8.380 0.124 0.000 0.447 75 K N -0.547 120.007 120.400 0.256 0.000 2.328 75 K HA 0.465 nan 4.320 nan 0.000 0.246 75 K C -2.191 174.510 176.600 0.168 0.000 0.955 75 K CA -1.189 55.246 56.287 0.248 0.000 0.817 75 K CB 2.776 35.391 32.500 0.192 0.000 1.208 75 K HN -0.947 7.411 8.250 0.180 0.000 0.432 76 S N 1.525 117.324 115.700 0.164 0.000 2.587 76 S HA 0.357 nan 4.470 nan 0.000 0.269 76 S C -2.207 172.531 174.600 0.230 0.000 1.154 76 S CA -0.770 57.520 58.200 0.150 0.000 0.824 76 S CB 3.067 66.390 63.200 0.206 0.000 1.118 76 S HN 0.047 8.474 8.310 0.196 0.000 0.462 77 G N -0.060 108.782 108.800 0.070 0.000 2.519 77 G HA2 0.820 nan 3.960 nan 0.000 0.307 77 G HA3 0.820 nan 3.960 nan 0.000 0.307 77 G C -2.927 171.995 174.900 0.037 0.000 1.266 77 G CA -1.215 43.959 45.100 0.123 0.000 0.970 77 G HN -0.315 7.812 8.290 -0.098 0.104 0.481 78 L N 0.756 122.054 121.223 0.125 0.000 2.376 78 L HA 0.701 nan 4.340 nan 0.000 0.275 78 L C -2.737 174.241 176.870 0.179 0.000 0.987 78 L CA -1.009 53.684 54.840 -0.246 0.000 0.828 78 L CB 3.999 45.435 42.059 -1.039 0.000 1.249 78 L HN 0.365 8.717 8.230 0.370 0.099 0.409 79 A N 6.590 129.447 122.820 0.061 0.000 2.260 79 A HA 0.783 nan 4.320 nan 0.000 0.308 79 A C -2.014 175.594 177.584 0.040 0.000 1.254 79 A CA -1.334 50.724 52.037 0.036 0.000 0.874 79 A CB 1.345 20.124 19.000 -0.367 0.000 1.153 79 A HN 1.143 9.202 8.150 0.008 0.096 0.527 80 W N 0.103 121.367 121.300 -0.061 0.000 3.033 80 W HA 0.635 nan 4.660 nan 0.000 0.336 80 W C -3.335 173.190 176.519 0.010 0.000 1.173 80 W CA -3.624 53.686 57.345 -0.059 0.000 1.185 80 W CB 1.464 30.814 29.460 -0.184 0.000 1.425 80 W HN 0.239 8.347 8.180 -0.119 0.000 0.536 81 P HA 0.229 nan 4.420 nan 0.000 0.281 81 P C -1.112 176.062 177.300 -0.210 0.000 1.286 81 P CA -0.440 62.535 63.100 -0.208 0.000 0.772 81 P CB 0.481 32.047 31.700 -0.222 0.000 0.862 82 S N 4.152 119.542 115.700 -0.517 0.000 2.503 82 S HA 0.018 nan 4.470 nan 0.000 0.217 82 S C -0.827 173.757 174.600 -0.027 0.000 0.999 82 S CA 0.722 58.714 58.200 -0.347 0.000 0.914 82 S CB 1.176 64.038 63.200 -0.564 0.000 0.782 82 S HN 0.535 8.498 8.310 -0.578 0.000 0.520 83 A N 0.160 122.862 122.820 -0.196 0.000 2.574 83 A HA 0.634 nan 4.320 nan 0.000 0.297 83 A C -2.909 174.459 177.584 -0.361 0.000 1.062 83 A CA 0.385 52.355 52.037 -0.112 0.000 0.686 83 A CB 2.933 21.914 19.000 -0.031 0.000 1.285 83 A HN -0.636 7.267 8.150 -0.356 0.034 0.403 84 F N -0.313 119.700 119.950 0.105 0.000 2.518 84 F HA 0.561 nan 4.527 nan 0.000 0.323 84 F C -1.546 174.322 175.800 0.114 0.000 1.129 84 F CA -1.166 56.894 58.000 0.100 0.000 0.920 84 F CB 3.875 42.903 39.000 0.046 0.000 1.160 84 F HN 0.441 8.865 8.300 0.207 0.000 0.440 85 K N 1.674 122.252 120.400 0.297 0.000 2.375 85 K HA 0.863 nan 4.320 nan 0.000 0.249 85 K C -1.802 174.917 176.600 0.199 0.000 0.942 85 K CA -1.195 55.227 56.287 0.225 0.000 0.806 85 K CB 3.889 36.473 32.500 0.139 0.000 1.227 85 K HN 0.530 8.853 8.250 0.294 0.104 0.430 86 V N 2.900 122.949 119.914 0.225 0.000 2.524 86 V HA 0.527 nan 4.120 nan 0.000 0.297 86 V C -1.864 174.385 176.094 0.259 0.000 1.035 86 V CA -0.330 62.073 62.300 0.172 0.000 0.867 86 V CB 2.222 34.172 31.823 0.212 0.000 1.004 86 V HN 0.317 8.663 8.190 0.260 0.000 0.426 87 Q N 5.586 125.513 119.800 0.211 0.000 2.372 87 Q HA 0.987 nan 4.340 nan 0.000 0.273 87 Q C -1.811 174.303 176.000 0.191 0.000 1.078 87 Q CA -1.769 54.130 55.803 0.160 0.000 0.806 87 Q CB 4.021 32.811 28.738 0.088 0.000 1.332 87 Q HN 0.649 9.048 8.270 0.215 0.000 0.435 88 L N 1.411 122.727 121.223 0.155 0.000 2.381 88 L HA 0.755 nan 4.340 nan 0.000 0.268 88 L C -2.209 174.722 176.870 0.103 0.000 0.997 88 L CA -0.328 54.609 54.840 0.162 0.000 0.818 88 L CB 2.725 44.904 42.059 0.199 0.000 1.310 88 L HN 0.923 9.214 8.230 0.101 0.000 0.416 89 Q N -1.491 118.371 119.800 0.104 0.000 2.352 89 Q HA 0.703 nan 4.340 nan 0.000 0.270 89 Q C -1.925 174.125 176.000 0.084 0.000 1.006 89 Q CA -0.813 55.036 55.803 0.077 0.000 0.880 89 Q CB 3.726 32.497 28.738 0.055 0.000 1.392 89 Q HN 0.636 8.981 8.270 0.125 0.000 0.401 90 L N 3.316 124.586 121.223 0.078 0.000 2.307 90 L HA 0.568 nan 4.340 nan 0.000 0.282 90 L C -1.790 175.119 176.870 0.065 0.000 1.051 90 L CA -2.737 52.153 54.840 0.083 0.000 0.804 90 L CB 0.452 42.568 42.059 0.096 0.000 1.197 90 L HN 0.741 8.902 8.230 0.070 0.111 0.431 91 P HA -0.020 nan 4.420 nan 0.000 0.266 91 P C 0.014 177.340 177.300 0.043 0.000 1.195 91 P CA -0.285 62.844 63.100 0.048 0.000 0.768 91 P CB 0.746 32.474 31.700 0.047 0.000 0.838 92 D N 1.452 121.872 120.400 0.033 0.000 2.354 92 D HA -0.238 nan 4.640 nan 0.000 0.216 92 D C 0.357 176.672 176.300 0.026 0.000 0.970 92 D CA 2.165 56.181 54.000 0.027 0.000 0.905 92 D CB -0.317 40.494 40.800 0.019 0.000 0.903 92 D HN 0.448 8.835 8.370 0.029 0.000 0.508 93 N N -4.720 113.998 118.700 0.030 0.000 2.373 93 N HA -0.095 nan 4.740 nan 0.000 0.181 93 N C 0.035 175.566 175.510 0.035 0.000 1.082 93 N CA -0.076 52.991 53.050 0.028 0.000 0.885 93 N CB -0.071 38.431 38.487 0.027 0.000 0.977 93 N HN -0.310 8.012 8.380 0.033 0.078 0.462 94 E N 1.179 121.407 120.200 0.047 0.000 2.418 94 E HA -0.028 nan 4.350 nan 0.000 0.261 94 E C 0.166 176.793 176.600 0.046 0.000 1.070 94 E CA 0.489 56.925 56.400 0.061 0.000 0.931 94 E CB 0.549 30.300 29.700 0.086 0.000 0.954 94 E HN -0.270 7.956 8.360 0.048 0.163 0.439 95 V N 0.384 120.322 119.914 0.040 0.000 3.471 95 V HA 0.039 nan 4.120 nan 0.000 0.258 95 V C -0.133 175.953 176.094 -0.013 0.000 1.192 95 V CA 0.709 63.011 62.300 0.004 0.000 1.116 95 V CB -0.223 31.589 31.823 -0.018 0.000 0.792 95 V HN 0.481 8.706 8.190 0.057 0.000 0.459 96 A N -0.465 122.371 122.820 0.027 0.000 2.366 96 A HA 0.142 nan 4.320 nan 0.000 0.249 96 A C -1.739 175.881 177.584 0.060 0.000 1.084 96 A CA -0.298 51.757 52.037 0.031 0.000 0.794 96 A CB 1.180 20.308 19.000 0.213 0.000 1.034 96 A HN -0.457 7.738 8.150 0.075 0.000 0.491 97 Q N -2.724 117.111 119.800 0.058 0.000 2.372 97 Q HA 0.458 nan 4.340 nan 0.000 0.273 97 Q C -0.884 175.178 176.000 0.103 0.000 1.078 97 Q CA -2.128 53.717 55.803 0.070 0.000 0.806 97 Q CB 4.782 33.542 28.738 0.038 0.000 1.332 97 Q HN 0.220 8.513 8.270 0.038 0.000 0.435 98 I N 4.605 125.244 120.570 0.115 0.000 2.436 98 I HA -0.174 nan 4.170 nan 0.000 0.289 98 I C -0.643 175.556 176.117 0.137 0.000 1.083 98 I CA 1.355 62.745 61.300 0.151 0.000 1.372 98 I CB -0.191 37.911 38.000 0.171 0.000 1.408 98 I HN 0.494 8.645 8.210 0.101 0.119 0.516 99 S N 8.093 123.853 115.700 0.100 0.000 2.510 99 S HA 0.107 nan 4.470 nan 0.000 0.230 99 S C -0.607 173.925 174.600 -0.114 0.000 1.066 99 S CA 1.354 59.572 58.200 0.030 0.000 0.941 99 S CB 2.262 65.487 63.200 0.042 0.000 0.829 99 S HN 0.830 9.208 8.310 0.115 0.000 0.530 100 D N -1.402 118.888 120.400 -0.183 0.000 2.579 100 D HA 0.320 nan 4.640 nan 0.000 0.257 100 D C -2.240 173.804 176.300 -0.427 0.000 1.176 100 D CA -0.432 53.248 54.000 -0.534 0.000 0.914 100 D CB 3.437 44.090 40.800 -0.246 0.000 1.431 100 D HN -0.783 7.569 8.370 -0.030 0.000 0.454 101 Y N -5.754 114.673 120.300 0.212 0.000 2.641 101 Y HA 0.668 nan 4.550 nan 0.000 0.333 101 Y C -2.522 173.653 175.900 0.458 0.000 1.174 101 Y CA -1.435 56.871 58.100 0.343 0.000 1.057 101 Y CB 2.212 40.805 38.460 0.221 0.000 1.322 101 Y HN -0.070 7.746 8.280 -0.773 0.000 0.457 102 Y N -0.649 120.015 120.300 0.607 0.000 2.474 102 Y HA 0.364 nan 4.550 nan 0.000 0.326 102 Y C -3.109 173.019 175.900 0.380 0.000 1.160 102 Y CA -2.186 56.166 58.100 0.420 0.000 1.056 102 Y CB 3.862 42.451 38.460 0.214 0.000 1.330 102 Y HN 0.331 9.148 8.280 0.896 0.000 0.447 103 P HA 0.398 nan 4.420 nan 0.000 0.276 103 P C -1.072 176.262 177.300 0.057 0.000 1.261 103 P CA -0.379 62.297 63.100 -0.706 0.000 0.800 103 P CB 1.492 32.889 31.700 -0.505 0.000 1.066 104 R N -1.263 119.249 120.500 0.021 0.000 2.981 104 R HA 0.228 nan 4.340 nan 0.000 0.228 104 R C -0.592 175.741 176.300 0.055 0.000 1.421 104 R CA -1.053 55.118 56.100 0.118 0.000 1.073 104 R CB 1.707 32.123 30.300 0.193 0.000 1.568 104 R HN 0.159 8.372 8.270 -0.096 0.000 0.514 105 N N 0.162 118.883 118.700 0.036 0.000 2.488 105 N HA 0.094 nan 4.740 nan 0.000 0.274 105 N C -0.478 175.054 175.510 0.036 0.000 1.111 105 N CA 0.165 53.227 53.050 0.020 0.000 0.974 105 N CB 0.234 38.716 38.487 -0.008 0.000 1.089 105 N HN 0.051 8.453 8.380 0.036 0.000 0.465 106 S N 1.245 116.965 115.700 0.034 0.000 2.578 106 S HA 0.084 nan 4.470 nan 0.000 0.283 106 S C -0.065 174.551 174.600 0.026 0.000 1.195 106 S CA -0.702 57.521 58.200 0.039 0.000 1.050 106 S CB 1.083 64.310 63.200 0.044 0.000 1.012 106 S HN 0.136 8.464 8.310 0.029 0.000 0.511 107 I N 4.646 125.232 120.570 0.027 0.000 2.337 107 I HA -0.024 nan 4.170 nan 0.000 0.291 107 I C -0.468 175.658 176.117 0.015 0.000 1.046 107 I CA -0.033 61.276 61.300 0.015 0.000 1.324 107 I CB 0.437 38.446 38.000 0.016 0.000 1.409 107 I HN 0.112 8.343 8.210 0.035 0.000 0.494 108 D N 8.213 128.615 120.400 0.003 0.000 2.339 108 D HA 0.144 nan 4.640 nan 0.000 0.245 108 D C -0.255 176.047 176.300 0.002 0.000 1.115 108 D CA 0.279 54.280 54.000 0.002 0.000 0.917 108 D CB 0.968 41.756 40.800 -0.018 0.000 1.192 108 D HN 0.256 8.623 8.370 -0.005 0.000 0.428 109 T N -4.707 109.858 114.554 0.019 0.000 2.907 109 T HA 0.265 nan 4.350 nan 0.000 0.290 109 T C -1.752 172.979 174.700 0.052 0.000 1.066 109 T CA -1.477 60.641 62.100 0.029 0.000 1.012 109 T CB 2.513 71.405 68.868 0.040 0.000 1.184 109 T HN -0.244 8.015 8.240 0.030 0.000 0.522 110 K N -1.989 118.453 120.400 0.070 0.000 2.532 110 K HA 0.446 nan 4.320 nan 0.000 0.265 110 K C -1.737 174.942 176.600 0.132 0.000 0.948 110 K CA -0.998 55.366 56.287 0.128 0.000 0.842 110 K CB 2.702 35.261 32.500 0.100 0.000 1.392 110 K HN -0.107 8.179 8.250 0.060 0.000 0.436 111 E N 2.258 122.541 120.200 0.139 0.000 2.166 111 E HA 0.250 nan 4.350 nan 0.000 0.275 111 E C -1.834 174.850 176.600 0.141 0.000 0.941 111 E CA -1.032 55.440 56.400 0.119 0.000 0.784 111 E CB 2.792 32.535 29.700 0.072 0.000 1.115 111 E HN 0.355 8.696 8.360 0.156 0.112 0.399 112 Y N 5.200 125.525 120.300 0.042 0.000 2.446 112 Y HA 0.497 nan 4.550 nan 0.000 0.338 112 Y C -1.141 174.790 175.900 0.052 0.000 1.055 112 Y CA -0.576 57.552 58.100 0.047 0.000 1.101 112 Y CB 2.257 40.738 38.460 0.034 0.000 1.221 112 Y HN 0.269 8.691 8.280 0.238 0.000 0.460 113 M N 7.309 126.892 119.600 -0.029 0.000 2.182 113 M HA 0.246 nan 4.480 nan 0.000 0.266 113 M C -2.300 174.054 176.300 0.091 0.000 0.989 113 M CA 0.379 55.718 55.300 0.065 0.000 1.003 113 M CB 3.038 35.631 32.600 -0.012 0.000 1.812 113 M HN 0.207 8.187 8.290 -0.516 0.000 0.472 114 S N 5.398 121.224 115.700 0.210 0.000 2.442 114 S HA 0.529 nan 4.470 nan 0.000 0.297 114 S C -0.386 174.221 174.600 0.010 0.000 1.131 114 S CA -0.640 57.653 58.200 0.155 0.000 1.092 114 S CB 1.337 64.696 63.200 0.266 0.000 0.998 114 S HN 0.226 8.674 8.310 0.231 0.000 0.478 115 T N 6.839 121.340 114.554 -0.089 0.000 2.848 115 T HA 0.339 nan 4.350 nan 0.000 0.285 115 T C -1.984 172.658 174.700 -0.096 0.000 0.995 115 T CA -0.610 61.442 62.100 -0.080 0.000 0.970 115 T CB 2.214 71.033 68.868 -0.082 0.000 0.976 115 T HN 0.710 8.740 8.240 -0.186 0.099 0.441 116 L N 5.260 126.440 121.223 -0.070 0.000 2.343 116 L HA 0.628 nan 4.340 nan 0.000 0.278 116 L C -1.177 175.633 176.870 -0.100 0.000 0.996 116 L CA -0.589 54.222 54.840 -0.048 0.000 0.831 116 L CB 1.654 43.717 42.059 0.007 0.000 1.232 116 L HN 0.358 8.548 8.230 -0.066 0.000 0.413 117 T N 7.974 122.470 114.554 -0.096 0.000 2.863 117 T HA 0.541 nan 4.350 nan 0.000 0.285 117 T C -2.210 172.429 174.700 -0.101 0.000 1.009 117 T CA -0.853 61.136 62.100 -0.186 0.000 0.989 117 T CB 1.978 70.761 68.868 -0.141 0.000 1.004 117 T HN 0.606 8.706 8.240 -0.054 0.107 0.455 118 Y N -0.830 119.383 120.300 -0.144 0.000 2.479 118 Y HA 0.607 nan 4.550 nan 0.000 0.338 118 Y C -1.879 173.807 175.900 -0.357 0.000 1.055 118 Y CA -2.625 55.342 58.100 -0.222 0.000 1.023 118 Y CB 1.587 39.922 38.460 -0.209 0.000 1.287 118 Y HN 0.047 7.945 8.280 -0.637 0.000 0.447 119 G N -0.255 108.396 108.800 -0.248 0.000 2.708 119 G HA2 0.382 nan 3.960 nan 0.000 0.289 119 G HA3 0.382 nan 3.960 nan 0.000 0.289 119 G C -3.524 171.034 174.900 -0.572 0.000 1.416 119 G CA -0.943 43.902 45.100 -0.424 0.000 0.829 119 G HN -0.256 7.927 8.290 -0.179 0.000 0.480 120 F N -2.924 117.066 119.950 0.067 0.000 2.620 120 F HA 0.742 nan 4.527 nan 0.000 0.320 120 F C -0.928 174.890 175.800 0.030 0.000 1.069 120 F CA -2.093 55.934 58.000 0.044 0.000 0.953 120 F CB 3.805 42.830 39.000 0.041 0.000 1.322 120 F HN -0.001 8.234 8.300 -0.109 0.000 0.479 121 N N -0.808 118.035 118.700 0.239 0.000 2.521 121 N HA 0.096 nan 4.740 nan 0.000 0.269 121 N C -2.316 173.249 175.510 0.091 0.000 1.079 121 N CA -0.103 53.024 53.050 0.128 0.000 0.980 121 N CB 2.941 41.478 38.487 0.083 0.000 1.667 121 N HN 0.270 8.814 8.380 0.274 0.000 0.498 122 G N -0.300 108.539 108.800 0.065 0.000 2.416 122 G HA2 0.465 nan 3.960 nan 0.000 0.329 122 G HA3 0.465 nan 3.960 nan 0.000 0.329 122 G C -1.644 173.275 174.900 0.031 0.000 1.173 122 G CA -0.749 44.376 45.100 0.041 0.000 0.929 122 G HN 0.226 8.556 8.290 0.067 0.000 0.475 123 N N 3.233 121.947 118.700 0.024 0.000 2.249 123 N HA 0.201 nan 4.740 nan 0.000 0.296 123 N C -1.737 173.781 175.510 0.013 0.000 1.051 123 N CA -0.283 52.778 53.050 0.019 0.000 0.815 123 N CB 3.875 42.373 38.487 0.019 0.000 1.487 123 N HN 0.167 8.560 8.380 0.022 0.000 0.475 124 V N 1.958 121.879 119.914 0.011 0.000 2.407 124 V HA 0.266 nan 4.120 nan 0.000 0.291 124 V C -0.451 175.648 176.094 0.008 0.000 1.018 124 V CA -0.677 61.628 62.300 0.008 0.000 0.842 124 V CB 0.952 32.779 31.823 0.007 0.000 0.996 124 V HN 0.272 8.469 8.190 0.012 0.000 0.426 125 T N 6.461 121.019 114.554 0.007 0.000 2.940 125 T HA 0.490 nan 4.350 nan 0.000 0.288 125 T C -1.481 173.222 174.700 0.005 0.000 1.033 125 T CA -1.989 60.115 62.100 0.006 0.000 1.033 125 T CB 2.231 71.103 68.868 0.006 0.000 1.079 125 T HN -0.107 8.030 8.240 0.006 0.107 0.496 126 G N -0.157 108.646 108.800 0.004 0.000 2.466 126 G HA2 0.234 nan 3.960 nan 0.000 0.291 126 G HA3 0.234 nan 3.960 nan 0.000 0.291 126 G C -2.721 172.181 174.900 0.003 0.000 1.460 126 G CA 0.546 45.648 45.100 0.004 0.000 0.791 126 G HN -0.218 8.075 8.290 0.005 0.000 0.505 127 D N -2.286 118.116 120.400 0.003 0.000 2.744 127 D HA 0.232 nan 4.640 nan 0.000 0.304 127 D C -0.363 175.939 176.300 0.002 0.000 1.179 127 D CA -1.332 52.669 54.000 0.003 0.000 1.024 127 D CB 2.293 43.095 40.800 0.003 0.000 1.453 127 D HN -0.370 8.001 8.370 0.003 0.000 0.529 128 D N -3.785 116.617 120.400 0.002 0.000 2.263 128 D HA -0.169 nan 4.640 nan 0.000 0.208 128 D C 0.377 176.678 176.300 0.002 0.000 0.971 128 D CA 2.190 56.191 54.000 0.002 0.000 0.867 128 D CB -0.642 40.160 40.800 0.002 0.000 0.929 128 D HN 0.088 8.459 8.370 0.002 0.000 0.492 129 T N -6.191 108.365 114.554 0.002 0.000 3.473 129 T HA -0.003 nan 4.350 nan 0.000 0.247 129 T C 0.928 175.629 174.700 0.002 0.000 1.010 129 T CA -0.942 61.159 62.100 0.002 0.000 0.940 129 T CB -1.175 67.694 68.868 0.002 0.000 1.068 129 T HN -0.483 7.851 8.240 0.002 -0.093 0.604 130 G N 1.296 110.097 108.800 0.002 0.000 2.200 130 G HA2 -0.416 nan 3.960 nan 0.000 0.268 130 G HA3 -0.416 nan 3.960 nan 0.000 0.268 130 G C 0.064 174.965 174.900 0.002 0.000 0.986 130 G CA 0.677 45.778 45.100 0.002 0.000 0.677 130 G HN -0.277 7.882 8.290 0.002 0.132 0.532 131 K N 0.428 120.829 120.400 0.002 0.000 2.336 131 K HA -0.045 nan 4.320 nan 0.000 0.262 131 K C -1.534 175.067 176.600 0.002 0.000 0.992 131 K CA 0.412 56.700 56.287 0.002 0.000 0.927 131 K CB 0.883 33.385 32.500 0.002 0.000 0.956 131 K HN -0.358 8.061 8.250 0.002 -0.168 0.495 132 I N 0.961 121.532 120.570 0.002 0.000 2.722 132 I HA 0.466 nan 4.170 nan 0.000 0.295 132 I C -0.697 175.422 176.117 0.003 0.000 1.161 132 I CA -1.076 60.226 61.300 0.002 0.000 1.032 132 I CB 3.334 41.336 38.000 0.002 0.000 1.244 132 I HN -0.146 8.065 8.210 0.002 0.000 0.421 133 G N 3.742 112.544 108.800 0.003 0.000 2.866 133 G HA2 0.360 nan 3.960 nan 0.000 0.289 133 G HA3 0.360 nan 3.960 nan 0.000 0.289 133 G C -2.110 172.793 174.900 0.004 0.000 1.396 133 G CA -0.585 44.517 45.100 0.004 0.000 0.848 133 G HN 0.713 8.920 8.290 0.004 0.085 0.515 134 G N -2.982 105.821 108.800 0.005 0.000 2.684 134 G HA2 0.623 nan 3.960 nan 0.000 0.290 134 G HA3 0.623 nan 3.960 nan 0.000 0.290 134 G C -2.225 172.680 174.900 0.008 0.000 1.425 134 G CA 0.043 45.146 45.100 0.006 0.000 0.822 134 G HN -0.106 8.187 8.290 0.005 0.000 0.482 135 L N -0.038 121.191 121.223 0.011 0.000 2.641 135 L HA 0.363 nan 4.340 nan 0.000 0.261 135 L C -2.009 174.873 176.870 0.020 0.000 0.926 135 L CA 0.100 54.949 54.840 0.016 0.000 0.917 135 L CB 3.183 45.253 42.059 0.019 0.000 1.361 135 L HN 0.101 8.337 8.230 0.010 0.000 0.417 136 I N 5.179 125.761 120.570 0.021 0.000 2.493 136 I HA 0.489 nan 4.170 nan 0.000 0.279 136 I C -1.234 174.911 176.117 0.046 0.000 1.045 136 I CA -0.632 60.684 61.300 0.026 0.000 1.106 136 I CB 1.991 39.990 38.000 -0.000 0.000 1.216 136 I HN 0.189 8.410 8.210 0.018 0.000 0.459 137 G N 6.067 114.913 108.800 0.078 0.000 2.521 137 G HA2 0.395 nan 3.960 nan 0.000 0.323 137 G HA3 0.395 nan 3.960 nan 0.000 0.323 137 G C -2.563 172.453 174.900 0.193 0.000 1.211 137 G CA -1.363 43.798 45.100 0.102 0.000 0.979 137 G HN 0.420 8.758 8.290 0.081 0.000 0.490 138 A N -0.798 122.136 122.820 0.189 0.000 2.547 138 A HA 0.718 nan 4.320 nan 0.000 0.297 138 A C -2.080 175.574 177.584 0.116 0.000 1.056 138 A CA -0.227 51.975 52.037 0.276 0.000 0.688 138 A CB 2.297 21.529 19.000 0.387 0.000 1.282 138 A HN 0.019 8.245 8.150 0.125 0.000 0.400 139 N N 1.037 119.761 118.700 0.039 0.000 2.647 139 N HA 0.400 nan 4.740 nan 0.000 0.266 139 N C -2.000 173.513 175.510 0.006 0.000 1.373 139 N CA -0.553 52.507 53.050 0.016 0.000 0.807 139 N CB 2.867 41.356 38.487 0.003 0.000 1.513 139 N HN 0.267 8.630 8.380 -0.027 0.000 0.505 140 V N -1.990 117.935 119.914 0.018 0.000 3.049 140 V HA 0.605 nan 4.120 nan 0.000 0.309 140 V C -1.388 174.714 176.094 0.014 0.000 1.148 140 V CA -0.735 61.587 62.300 0.037 0.000 0.990 140 V CB 3.333 35.180 31.823 0.039 0.000 1.039 140 V HN 0.169 8.368 8.190 0.015 0.000 0.430 141 S N 1.501 117.206 115.700 0.008 0.000 2.543 141 S HA 0.403 nan 4.470 nan 0.000 0.271 141 S C -2.233 172.346 174.600 -0.037 0.000 1.148 141 S CA -0.197 57.991 58.200 -0.020 0.000 0.914 141 S CB 2.909 66.086 63.200 -0.038 0.000 1.096 141 S HN 0.378 8.705 8.310 0.030 0.000 0.471 142 I N 4.172 124.707 120.570 -0.058 0.000 2.542 142 I HA 0.271 nan 4.170 nan 0.000 0.278 142 I C -0.953 175.052 176.117 -0.187 0.000 1.069 142 I CA -0.615 60.617 61.300 -0.115 0.000 1.100 142 I CB 1.141 39.090 38.000 -0.086 0.000 1.204 142 I HN 0.425 8.607 8.210 -0.047 0.000 0.470 143 G N 5.215 113.890 108.800 -0.209 0.000 2.412 143 G HA2 0.305 nan 3.960 nan 0.000 0.318 143 G HA3 0.305 nan 3.960 nan 0.000 0.318 143 G C -1.906 172.793 174.900 -0.334 0.000 1.146 143 G CA -1.269 43.710 45.100 -0.201 0.000 0.882 143 G HN 0.135 8.322 8.290 -0.172 0.000 0.501 144 H N 0.126 119.161 119.070 -0.059 0.000 2.717 144 H HA 0.615 nan 4.556 nan 0.000 0.366 144 H C -0.811 174.400 175.328 -0.195 0.000 1.132 144 H CA -0.690 55.279 56.048 -0.132 0.000 1.180 144 H CB 3.433 33.131 29.762 -0.106 0.000 1.678 144 H HN 0.098 8.361 8.280 -0.027 0.000 0.537 145 T N 5.212 119.664 114.554 -0.170 0.000 2.971 145 T HA 0.279 nan 4.350 nan 0.000 0.304 145 T C -2.115 172.409 174.700 -0.293 0.000 1.038 145 T CA -0.136 61.855 62.100 -0.182 0.000 1.007 145 T CB 2.349 71.149 68.868 -0.114 0.000 1.055 145 T HN 0.404 8.484 8.240 -0.266 0.000 0.451 146 L N 3.045 124.161 121.223 -0.177 0.000 2.341 146 L HA 0.645 nan 4.340 nan 0.000 0.278 146 L C -1.222 175.637 176.870 -0.018 0.000 1.005 146 L CA -1.177 53.617 54.840 -0.076 0.000 0.818 146 L CB 2.193 44.271 42.059 0.031 0.000 1.259 146 L HN 0.283 8.438 8.230 -0.126 0.000 0.418 147 K N 6.776 127.204 120.400 0.048 0.000 2.541 147 K HA 0.435 nan 4.320 nan 0.000 0.250 147 K C -2.178 174.469 176.600 0.077 0.000 0.950 147 K CA -0.592 55.666 56.287 -0.049 0.000 0.805 147 K CB 2.913 35.382 32.500 -0.052 0.000 1.166 147 K HN 0.505 8.818 8.250 0.106 0.000 0.430 148 Y N -2.601 117.680 120.300 -0.033 0.000 2.655 148 Y HA 0.507 nan 4.550 nan 0.000 0.336 148 Y C -1.449 174.432 175.900 -0.031 0.000 1.154 148 Y CA -2.038 56.047 58.100 -0.024 0.000 1.055 148 Y CB 1.330 39.777 38.460 -0.020 0.000 1.295 148 Y HN -0.105 7.771 8.280 -0.672 0.000 0.465 149 V N 0.165 120.170 119.914 0.152 0.000 2.539 149 V HA 0.188 nan 4.120 nan 0.000 0.292 149 V C -0.271 175.888 176.094 0.109 0.000 1.045 149 V CA -0.234 62.103 62.300 0.062 0.000 0.945 149 V CB 0.152 32.003 31.823 0.046 0.000 0.993 149 V HN 0.482 8.792 8.190 0.201 0.000 0.464 150 Q N 4.374 124.194 119.800 0.034 0.000 2.464 150 Q HA 0.395 nan 4.340 nan 0.000 0.256 150 Q C -2.320 173.669 176.000 -0.017 0.000 1.020 150 Q CA -2.102 53.716 55.803 0.026 0.000 0.716 150 Q CB 0.924 29.661 28.738 -0.002 0.000 1.230 150 Q HN 0.214 8.476 8.270 -0.012 0.000 0.494 151 P HA 0.097 nan 4.420 nan 0.000 0.272 151 P C -0.281 176.992 177.300 -0.044 0.000 1.223 151 P CA -0.678 62.426 63.100 0.008 0.000 0.784 151 P CB 1.756 33.482 31.700 0.042 0.000 0.923 152 D N -0.565 119.837 120.400 0.003 0.000 2.178 152 D HA -0.166 nan 4.640 nan 0.000 0.202 152 D C 0.150 176.317 176.300 -0.221 0.000 0.974 152 D CA 2.216 56.167 54.000 -0.081 0.000 0.841 152 D CB 0.248 41.153 40.800 0.175 0.000 0.953 152 D HN 0.305 8.714 8.370 0.066 0.000 0.478 153 F N -4.795 115.123 119.950 -0.052 0.000 2.588 153 F HA 0.305 nan 4.527 nan 0.000 0.310 153 F C -1.288 174.504 175.800 -0.013 0.000 1.082 153 F CA -1.222 56.775 58.000 -0.006 0.000 0.929 153 F CB 4.198 43.241 39.000 0.071 0.000 1.254 153 F HN -0.711 7.707 8.300 0.239 0.025 0.455 154 K N 2.266 122.761 120.400 0.158 0.000 2.207 154 K HA 0.404 nan 4.320 nan 0.000 0.255 154 K C -1.322 175.345 176.600 0.112 0.000 0.941 154 K CA -1.390 54.955 56.287 0.098 0.000 0.825 154 K CB 3.194 35.721 32.500 0.044 0.000 1.119 154 K HN 0.805 9.044 8.250 0.154 0.104 0.430 155 T N 4.028 118.639 114.554 0.094 0.000 2.756 155 T HA 0.454 nan 4.350 nan 0.000 0.290 155 T C -0.829 173.922 174.700 0.085 0.000 0.985 155 T CA -0.090 62.072 62.100 0.103 0.000 0.955 155 T CB 0.073 69.025 68.868 0.141 0.000 0.930 155 T HN 0.299 8.592 8.240 0.088 0.000 0.451 156 I N 7.405 128.017 120.570 0.069 0.000 2.509 156 I HA 0.339 nan 4.170 nan 0.000 0.293 156 I C -1.975 174.105 176.117 -0.062 0.000 1.020 156 I CA -1.400 59.907 61.300 0.011 0.000 1.088 156 I CB 4.219 42.210 38.000 -0.015 0.000 1.267 156 I HN 0.969 9.119 8.210 0.080 0.108 0.430 157 L N 7.088 128.221 121.223 -0.150 0.000 2.278 157 L HA 0.176 nan 4.340 nan 0.000 0.287 157 L C -1.233 175.399 176.870 -0.396 0.000 1.072 157 L CA -0.712 53.861 54.840 -0.446 0.000 0.819 157 L CB 0.491 42.336 42.059 -0.357 0.000 1.176 157 L HN 0.333 8.905 8.230 -0.086 -0.393 0.435 158 E N 7.721 127.639 120.200 -0.470 0.000 2.354 158 E HA 0.062 nan 4.350 nan 0.000 0.269 158 E C -0.024 176.355 176.600 -0.370 0.000 1.036 158 E CA -0.555 55.647 56.400 -0.330 0.000 0.876 158 E CB 1.050 30.583 29.700 -0.278 0.000 1.009 158 E HN 0.264 8.251 8.360 -0.620 0.000 0.416 159 S N 4.321 119.868 115.700 -0.255 0.000 2.998 159 S HA -0.179 nan 4.470 nan 0.000 0.348 159 S C -1.748 172.692 174.600 -0.266 0.000 1.210 159 S CA -0.280 57.783 58.200 -0.227 0.000 1.118 159 S CB -0.334 62.780 63.200 -0.144 0.000 0.832 159 S HN 0.274 8.464 8.310 -0.199 0.000 0.516 160 P HA 0.363 nan 4.420 nan 0.000 0.281 160 P C -1.626 175.584 177.300 -0.150 0.000 1.264 160 P CA -0.677 62.227 63.100 -0.326 0.000 0.824 160 P CB 1.510 32.841 31.700 -0.616 0.000 1.092 161 T N -3.017 111.484 114.554 -0.088 0.000 2.742 161 T HA 0.239 nan 4.350 nan 0.000 0.282 161 T C -0.997 173.716 174.700 0.022 0.000 1.025 161 T CA -1.323 60.763 62.100 -0.025 0.000 1.020 161 T CB 2.354 71.207 68.868 -0.025 0.000 1.317 161 T HN 0.159 8.338 8.240 -0.102 0.000 0.538 162 D N -2.876 117.545 120.400 0.034 0.000 2.363 162 D HA -0.032 nan 4.640 nan 0.000 0.226 162 D C 0.325 176.658 176.300 0.055 0.000 1.020 162 D CA 1.091 55.125 54.000 0.055 0.000 0.892 162 D CB -0.533 40.293 40.800 0.044 0.000 0.900 162 D HN 0.155 8.539 8.370 0.023 0.000 0.531 163 K N -2.521 117.902 120.400 0.039 0.000 2.491 163 K HA 0.270 nan 4.320 nan 0.000 0.211 163 K C -1.327 175.294 176.600 0.035 0.000 1.210 163 K CA -0.544 55.770 56.287 0.044 0.000 1.003 163 K CB 2.167 34.687 32.500 0.034 0.000 1.009 163 K HN -0.112 8.068 8.250 0.023 0.084 0.577 164 K N -0.823 119.581 120.400 0.007 0.000 2.498 164 K HA 0.559 nan 4.320 nan 0.000 0.254 164 K C -2.919 173.624 176.600 -0.095 0.000 0.933 164 K CA -0.946 55.327 56.287 -0.022 0.000 0.806 164 K CB 3.556 36.037 32.500 -0.032 0.000 1.301 164 K HN -0.442 7.702 8.250 -0.000 0.106 0.432 165 V N 4.659 124.497 119.914 -0.127 0.000 3.048 165 V HA 0.770 nan 4.120 nan 0.000 0.303 165 V C -2.826 173.056 176.094 -0.354 0.000 1.214 165 V CA -1.948 60.157 62.300 -0.325 0.000 0.984 165 V CB 4.315 35.948 31.823 -0.316 0.000 1.054 165 V HN 0.512 8.667 8.190 -0.059 0.000 0.430 166 G N 3.637 112.069 108.800 -0.614 0.000 2.646 166 G HA2 0.767 nan 3.960 nan 0.000 0.291 166 G HA3 0.767 nan 3.960 nan 0.000 0.291 166 G C -2.837 171.652 174.900 -0.686 0.000 1.445 166 G CA 0.523 45.366 45.100 -0.429 0.000 0.814 166 G HN -0.284 7.540 8.290 -0.778 0.000 0.495 167 W N -1.667 119.471 121.300 -0.270 0.000 2.844 167 W HA 0.708 nan 4.660 nan 0.000 0.340 167 W C -1.731 174.673 176.519 -0.190 0.000 1.093 167 W CA -1.453 55.657 57.345 -0.392 0.000 1.212 167 W CB 4.866 33.713 29.460 -1.022 0.000 1.422 167 W HN 0.775 9.057 8.180 0.171 0.000 0.515 168 K N -2.318 118.127 120.400 0.075 0.000 2.507 168 K HA 0.653 nan 4.320 nan 0.000 0.252 168 K C -1.814 174.851 176.600 0.109 0.000 0.943 168 K CA -1.190 55.156 56.287 0.099 0.000 0.808 168 K CB 2.570 35.097 32.500 0.047 0.000 1.142 168 K HN 0.887 9.156 8.250 0.033 0.000 0.426 169 V N 5.421 125.411 119.914 0.128 0.000 2.294 169 V HA 0.653 nan 4.120 nan 0.000 0.272 169 V C -1.051 175.219 176.094 0.295 0.000 1.027 169 V CA -0.814 61.538 62.300 0.085 0.000 0.823 169 V CB -0.292 31.314 31.823 -0.362 0.000 1.030 169 V HN 0.841 9.133 8.190 0.170 0.000 0.457 170 I N 1.549 122.289 120.570 0.283 0.000 2.607 170 I HA 0.914 nan 4.170 nan 0.000 0.305 170 I C -1.529 174.712 176.117 0.207 0.000 0.995 170 I CA -2.696 58.771 61.300 0.278 0.000 1.148 170 I CB 2.771 40.846 38.000 0.124 0.000 1.323 170 I HN 0.559 8.886 8.210 0.195 0.000 0.461 171 F N 4.484 124.340 119.950 -0.158 0.000 2.572 171 F HA -0.293 nan 4.527 nan 0.000 0.370 171 F C -1.759 173.867 175.800 -0.289 0.000 1.103 171 F CA 1.938 59.531 58.000 -0.678 0.000 1.286 171 F CB 0.772 39.607 39.000 -0.275 0.000 1.105 171 F HN 0.203 8.666 8.300 0.272 0.000 0.583 172 N N 5.069 123.183 118.700 -0.977 0.000 2.648 172 N HA 0.185 nan 4.740 nan 0.000 0.234 172 N C -1.891 173.173 175.510 -0.744 0.000 1.034 172 N CA 0.768 53.477 53.050 -0.568 0.000 1.205 172 N CB 2.982 41.254 38.487 -0.357 0.000 1.573 172 N HN 0.622 8.038 8.380 -1.450 0.094 0.615 173 N N -3.645 114.548 118.700 -0.844 0.000 2.934 173 N HA 0.351 nan 4.740 nan 0.000 0.253 173 N C -1.860 173.365 175.510 -0.475 0.000 1.466 173 N CA -0.708 52.010 53.050 -0.554 0.000 0.858 173 N CB 3.139 41.485 38.487 -0.236 0.000 1.459 173 N HN -0.621 7.293 8.380 -0.777 0.000 0.532 174 M N -0.818 118.687 119.600 -0.158 0.000 2.414 174 M HA 0.185 nan 4.480 nan 0.000 0.287 174 M C -2.245 174.052 176.300 -0.006 0.000 1.181 174 M CA 0.122 55.401 55.300 -0.035 0.000 0.933 174 M CB 4.376 37.070 32.600 0.156 0.000 1.732 174 M HN 0.657 8.874 8.290 -0.084 0.022 0.486 175 V N 4.263 124.173 119.914 -0.008 0.000 2.455 175 V HA 0.123 nan 4.120 nan 0.000 0.273 175 V C -0.735 175.411 176.094 0.087 0.000 1.045 175 V CA -0.050 62.249 62.300 -0.003 0.000 0.976 175 V CB -0.709 31.105 31.823 -0.016 0.000 0.993 175 V HN 0.250 8.438 8.190 -0.003 0.000 0.475 176 N N 7.335 126.137 118.700 0.170 0.000 2.469 176 N HA 0.160 nan 4.740 nan 0.000 0.253 176 N C -0.802 174.831 175.510 0.205 0.000 0.970 176 N CA -1.629 51.542 53.050 0.200 0.000 0.940 176 N CB 1.668 40.303 38.487 0.247 0.000 1.128 176 N HN 0.048 8.538 8.380 0.184 0.000 0.503 177 Q N 5.415 125.297 119.800 0.136 0.000 2.431 177 Q HA -0.385 nan 4.340 nan 0.000 0.344 177 Q C -1.113 174.976 176.000 0.147 0.000 1.384 177 Q CA 0.814 56.686 55.803 0.115 0.000 0.984 177 Q CB -2.460 26.330 28.738 0.087 0.000 1.204 177 Q HN 0.753 9.091 8.270 0.113 0.000 0.392 178 N N -6.173 112.606 118.700 0.131 0.000 2.778 178 N HA -0.303 nan 4.740 nan 0.000 0.249 178 N C -0.948 174.704 175.510 0.236 0.000 1.069 178 N CA 1.249 54.380 53.050 0.136 0.000 0.831 178 N CB -0.353 38.202 38.487 0.112 0.000 1.142 178 N HN 0.085 8.527 8.380 0.104 0.000 0.573 179 W N -0.808 120.485 121.300 -0.011 0.000 2.894 179 W HA 0.220 nan 4.660 nan 0.000 0.345 179 W C -1.286 175.125 176.519 -0.180 0.000 1.152 179 W CA 0.202 57.520 57.345 -0.045 0.000 1.089 179 W CB 2.774 32.258 29.460 0.040 0.000 1.454 179 W HN 0.016 8.182 8.180 0.293 0.190 0.589 180 G N 0.273 108.484 108.800 -0.981 0.000 2.475 180 G HA2 -0.287 nan 3.960 nan 0.000 0.223 180 G HA3 -0.287 nan 3.960 nan 0.000 0.223 180 G C -2.616 171.791 174.900 -0.821 0.000 1.201 180 G CA -0.408 43.912 45.100 -1.299 0.000 0.962 180 G HN 0.006 7.199 8.290 -1.828 0.000 0.586 181 P HA 0.189 nan 4.420 nan 0.000 0.275 181 P C -1.999 174.998 177.300 -0.504 0.000 1.227 181 P CA 0.055 62.887 63.100 -0.447 0.000 0.781 181 P CB 0.605 32.150 31.700 -0.258 0.000 0.906 182 Y N 1.147 121.382 120.300 -0.107 0.000 2.419 182 Y HA 0.107 nan 4.550 nan 0.000 0.328 182 Y C -0.744 175.142 175.900 -0.024 0.000 1.162 182 Y CA -0.748 57.305 58.100 -0.078 0.000 1.174 182 Y CB 2.469 40.856 38.460 -0.121 0.000 1.228 182 Y HN 0.502 8.725 8.280 -0.095 0.000 0.473 183 D N -1.287 119.238 120.400 0.208 0.000 2.758 183 D HA 0.433 nan 4.640 nan 0.000 0.279 183 D C 1.217 177.678 176.300 0.268 0.000 1.111 183 D CA -1.923 52.235 54.000 0.264 0.000 1.109 183 D CB 1.881 42.768 40.800 0.144 0.000 1.428 183 D HN 0.105 8.615 8.370 0.233 0.000 0.586 184 R N -2.566 118.131 120.500 0.328 0.000 2.285 184 R HA -0.176 nan 4.340 nan 0.000 0.213 184 R C 0.385 176.830 176.300 0.242 0.000 1.068 184 R CA 2.563 58.845 56.100 0.304 0.000 1.004 184 R CB -0.091 30.404 30.300 0.326 0.000 0.873 184 R HN 0.389 8.883 8.270 0.374 0.000 0.467 185 D N -2.577 117.950 120.400 0.211 0.000 2.433 185 D HA 0.149 nan 4.640 nan 0.000 0.211 185 D C -0.353 176.096 176.300 0.248 0.000 1.114 185 D CA -0.192 53.925 54.000 0.195 0.000 0.837 185 D CB 0.393 41.275 40.800 0.137 0.000 0.984 185 D HN -0.088 8.649 8.370 0.204 -0.245 0.505 186 S N 1.081 116.940 115.700 0.265 0.000 2.544 186 S HA -0.164 nan 4.470 nan 0.000 0.290 186 S C -1.415 173.427 174.600 0.404 0.000 1.276 186 S CA 2.077 60.460 58.200 0.305 0.000 1.075 186 S CB 0.503 63.912 63.200 0.347 0.000 0.849 186 S HN -0.618 7.923 8.310 0.242 -0.086 0.494 187 W N 5.720 127.105 121.300 0.141 0.000 2.957 187 W HA 0.023 nan 4.660 nan 0.000 0.336 187 W C -2.755 173.847 176.519 0.137 0.000 1.087 187 W CA -1.023 56.397 57.345 0.125 0.000 1.235 187 W CB 2.799 32.317 29.460 0.097 0.000 1.399 187 W HN 0.034 8.438 8.180 0.372 0.000 0.480 188 N N 6.878 125.212 118.700 -0.609 0.000 2.372 188 N HA 0.334 nan 4.740 nan 0.000 0.285 188 N C -0.477 174.668 175.510 -0.608 0.000 1.008 188 N CA -3.541 49.297 53.050 -0.354 0.000 0.880 188 N CB 2.346 40.750 38.487 -0.138 0.000 1.239 188 N HN 0.167 7.756 8.380 -1.176 0.085 0.484 189 P HA -0.270 nan 4.420 nan 0.000 0.217 189 P C 0.307 177.511 177.300 -0.159 0.000 1.151 189 P CA 2.504 65.571 63.100 -0.054 0.000 0.849 189 P CB 0.189 31.903 31.700 0.023 0.000 0.787 190 V N -5.430 114.319 119.914 -0.274 0.000 2.922 190 V HA -0.013 nan 4.120 nan 0.000 0.242 190 V C 0.724 176.539 176.094 -0.464 0.000 1.094 190 V CA 1.318 63.385 62.300 -0.388 0.000 1.106 190 V CB 0.029 31.544 31.823 -0.513 0.000 0.799 190 V HN -0.698 7.467 8.190 -0.252 -0.126 0.474 191 Y N -1.693 118.438 120.300 -0.281 0.000 2.478 191 Y HA 0.137 nan 4.550 nan 0.000 0.261 191 Y C 0.426 176.043 175.900 -0.471 0.000 1.127 191 Y CA -0.263 57.666 58.100 -0.285 0.000 1.288 191 Y CB 1.240 39.593 38.460 -0.178 0.000 1.084 191 Y HN -0.157 8.283 8.280 -0.280 -0.328 0.530 192 G N -0.802 107.537 108.800 -0.768 0.000 2.512 192 G HA2 -0.539 nan 3.960 nan 0.000 0.254 192 G HA3 -0.539 nan 3.960 nan 0.000 0.254 192 G C -1.544 172.972 174.900 -0.640 0.000 1.199 192 G CA -0.460 43.738 45.100 -1.504 0.000 0.941 192 G HN -0.022 7.685 8.290 -0.774 0.118 0.569 193 N N 4.689 123.300 118.700 -0.150 0.000 2.408 193 N HA -0.008 nan 4.740 nan 0.000 0.257 193 N C 0.243 175.773 175.510 0.034 0.000 1.064 193 N CA -0.540 52.583 53.050 0.121 0.000 0.952 193 N CB 0.252 38.974 38.487 0.392 0.000 1.093 193 N HN -0.018 8.240 8.380 -0.052 0.090 0.490 194 Q N 5.506 125.137 119.800 -0.282 0.000 2.222 194 Q HA 0.027 nan 4.340 nan 0.000 0.206 194 Q C 1.854 177.425 176.000 -0.716 0.000 0.877 194 Q CA -0.231 55.284 55.803 -0.481 0.000 0.958 194 Q CB -0.206 28.114 28.738 -0.696 0.000 1.075 194 Q HN 0.708 8.769 8.270 -0.349 0.000 0.483 195 L N 1.139 121.943 121.223 -0.699 0.000 1.991 195 L HA -0.361 nan 4.340 nan 0.000 0.221 195 L C -0.075 176.136 176.870 -1.098 0.000 1.079 195 L CA 3.505 57.746 54.840 -0.999 0.000 0.778 195 L CB 0.276 41.493 42.059 -1.402 0.000 0.893 195 L HN 0.103 8.370 8.230 -0.443 -0.302 0.437 196 F N -8.208 111.345 119.950 -0.661 0.000 2.735 196 F HA 0.172 nan 4.527 nan 0.000 0.304 196 F C -1.209 174.626 175.800 0.057 0.000 1.119 196 F CA -2.868 54.970 58.000 -0.268 0.000 1.280 196 F CB -0.075 38.744 39.000 -0.302 0.000 0.994 196 F HN -0.568 6.991 8.300 -1.235 0.000 0.520 197 M N -1.633 118.028 119.600 0.101 0.000 2.188 197 M HA 0.227 nan 4.480 nan 0.000 0.357 197 M C -0.798 175.466 176.300 -0.060 0.000 1.204 197 M CA -0.168 55.128 55.300 -0.007 0.000 1.095 197 M CB 1.473 34.011 32.600 -0.103 0.000 1.604 197 M HN -0.480 7.783 8.290 -0.046 0.000 0.464 198 K N 3.253 123.597 120.400 -0.094 0.000 2.007 198 K HA -0.123 nan 4.320 nan 0.000 0.206 198 K C -0.016 176.537 176.600 -0.078 0.000 1.047 198 K CA 2.148 58.399 56.287 -0.059 0.000 0.937 198 K CB 0.743 33.206 32.500 -0.060 0.000 0.718 198 K HN 0.784 8.820 8.250 -0.166 0.115 0.438 199 T N -6.205 108.277 114.554 -0.119 0.000 2.893 199 T HA 0.255 nan 4.350 nan 0.000 0.293 199 T C -0.310 174.396 174.700 0.010 0.000 1.027 199 T CA -1.567 60.506 62.100 -0.045 0.000 0.988 199 T CB 2.203 71.090 68.868 0.031 0.000 1.043 199 T HN -0.626 7.668 8.240 -0.211 -0.180 0.461 200 R N 1.158 121.655 120.500 -0.005 0.000 2.075 200 R HA -0.067 nan 4.340 nan 0.000 0.226 200 R C 0.811 177.348 176.300 0.394 0.000 1.114 200 R CA 3.277 59.372 56.100 -0.009 0.000 0.972 200 R CB 0.382 30.392 30.300 -0.484 0.000 0.869 200 R HN 0.505 8.743 8.270 -0.054 0.000 0.437 201 N N -2.973 115.938 118.700 0.352 0.000 2.257 201 N HA 0.044 nan 4.740 nan 0.000 0.200 201 N C -0.323 175.447 175.510 0.434 0.000 1.163 201 N CA -0.198 53.109 53.050 0.428 0.000 0.891 201 N CB 0.140 38.784 38.487 0.262 0.000 1.067 201 N HN -0.164 8.342 8.380 0.210 0.000 0.497 202 G N 1.475 110.481 108.800 0.343 0.000 2.115 202 G HA2 -0.216 nan 3.960 nan 0.000 0.244 202 G HA3 -0.216 nan 3.960 nan 0.000 0.244 202 G C -0.888 174.165 174.900 0.256 0.000 1.105 202 G CA 0.570 45.813 45.100 0.239 0.000 0.893 202 G HN -0.253 8.210 8.290 0.289 0.000 0.443 203 S N 3.828 119.566 115.700 0.063 0.000 2.485 203 S HA 0.313 nan 4.470 nan 0.000 0.312 203 S C -0.992 173.582 174.600 -0.043 0.000 1.102 203 S CA 0.549 58.686 58.200 -0.105 0.000 1.066 203 S CB -0.500 62.626 63.200 -0.123 0.000 1.102 203 S HN 0.043 8.388 8.310 0.058 0.000 0.519 204 M N 4.923 124.541 119.600 0.029 0.000 3.079 204 M HA 0.147 nan 4.480 nan 0.000 0.277 204 M C -1.864 174.496 176.300 0.101 0.000 1.317 204 M CA -1.351 53.976 55.300 0.046 0.000 0.793 204 M CB 2.699 35.324 32.600 0.042 0.000 1.690 204 M HN -0.511 7.841 8.290 0.104 0.000 0.451 205 K N 0.579 121.011 120.400 0.052 0.000 2.270 205 K HA 0.067 nan 4.320 nan 0.000 0.276 205 K C 1.248 177.897 176.600 0.081 0.000 1.023 205 K CA -0.367 55.962 56.287 0.070 0.000 0.955 205 K CB 0.660 33.176 32.500 0.027 0.000 0.975 205 K HN 0.324 8.585 8.250 0.018 0.000 0.471 206 A N 3.879 126.806 122.820 0.179 0.000 1.927 206 A HA -0.312 nan 4.320 nan 0.000 0.220 206 A C 1.377 178.802 177.584 -0.266 0.000 1.185 206 A CA 3.006 55.022 52.037 -0.036 0.000 0.639 206 A CB -0.577 18.528 19.000 0.175 0.000 0.820 206 A HN 0.668 8.823 8.150 0.231 0.134 0.451 207 A N -4.867 117.928 122.820 -0.040 0.000 2.248 207 A HA -0.101 nan 4.320 nan 0.000 0.210 207 A C 0.577 178.194 177.584 0.055 0.000 1.174 207 A CA 1.537 53.620 52.037 0.078 0.000 0.750 207 A CB -0.858 18.200 19.000 0.097 0.000 0.780 207 A HN 0.171 8.320 8.150 0.018 0.012 0.478 208 D N -3.690 116.658 120.400 -0.088 0.000 2.469 208 D HA 0.162 nan 4.640 nan 0.000 0.215 208 D C -0.885 175.311 176.300 -0.173 0.000 1.154 208 D CA 0.676 54.640 54.000 -0.061 0.000 0.832 208 D CB 1.656 42.436 40.800 -0.033 0.000 1.008 208 D HN -0.271 7.812 8.370 -0.164 0.189 0.506 209 N N -0.419 118.015 118.700 -0.443 0.000 2.235 209 N HA 0.019 nan 4.740 nan 0.000 0.209 209 N C -1.434 173.770 175.510 -0.511 0.000 1.122 209 N CA -0.075 52.617 53.050 -0.596 0.000 0.845 209 N CB 0.644 38.422 38.487 -1.182 0.000 1.004 209 N HN -0.503 7.481 8.380 -0.568 0.056 0.499 210 F N -2.223 117.669 119.950 -0.096 0.000 2.379 210 F HA 0.260 nan 4.527 nan 0.000 0.332 210 F C -0.427 175.422 175.800 0.083 0.000 1.096 210 F CA -0.907 57.107 58.000 0.025 0.000 1.105 210 F CB 1.496 40.505 39.000 0.014 0.000 1.189 210 F HN -0.835 7.321 8.300 -0.112 0.077 0.515 211 L N 0.911 122.363 121.223 0.382 0.000 2.506 211 L HA -0.189 nan 4.340 nan 0.000 0.281 211 L C -0.972 176.053 176.870 0.259 0.000 1.228 211 L CA 0.390 55.394 54.840 0.272 0.000 0.850 211 L CB 1.090 43.334 42.059 0.308 0.000 1.110 211 L HN 0.120 8.643 8.230 0.488 0.000 0.496 212 D N 4.109 124.592 120.400 0.139 0.000 2.348 212 D HA 0.110 nan 4.640 nan 0.000 0.253 212 D C 0.153 176.441 176.300 -0.021 0.000 1.161 212 D CA -2.251 51.801 54.000 0.086 0.000 0.876 212 D CB 0.503 41.336 40.800 0.055 0.000 1.160 212 D HN 0.031 8.468 8.370 0.112 0.000 0.459 213 P HA -0.166 nan 4.420 nan 0.000 0.221 213 P C 0.587 177.780 177.300 -0.178 0.000 1.145 213 P CA 1.824 64.677 63.100 -0.412 0.000 0.795 213 P CB 0.120 31.573 31.700 -0.412 0.000 0.775 214 N N -1.493 117.164 118.700 -0.072 0.000 2.381 214 N HA -0.135 nan 4.740 nan 0.000 0.182 214 N C 0.811 176.316 175.510 -0.009 0.000 1.025 214 N CA 1.905 54.938 53.050 -0.028 0.000 0.888 214 N CB -0.149 38.334 38.487 -0.005 0.000 0.965 214 N HN -0.477 8.048 8.380 -0.049 -0.174 0.438 215 K N -3.475 116.923 120.400 -0.004 0.000 2.354 215 K HA 0.070 nan 4.320 nan 0.000 0.194 215 K C -1.001 175.626 176.600 0.045 0.000 1.038 215 K CA 0.138 56.442 56.287 0.027 0.000 1.052 215 K CB 1.041 33.568 32.500 0.044 0.000 0.861 215 K HN -0.057 7.998 8.250 -0.019 0.184 0.535 216 A N -1.536 121.295 122.820 0.019 0.000 2.378 216 A HA 0.290 nan 4.320 nan 0.000 0.293 216 A C -0.625 177.019 177.584 0.100 0.000 1.250 216 A CA -1.279 50.806 52.037 0.080 0.000 0.915 216 A CB 1.284 20.312 19.000 0.047 0.000 1.402 216 A HN -0.859 7.142 8.150 -0.044 0.122 0.502 217 S N -0.427 115.397 115.700 0.207 0.000 2.549 217 S HA -0.016 nan 4.470 nan 0.000 0.286 217 S C 2.025 176.725 174.600 0.165 0.000 1.314 217 S CA 0.361 58.709 58.200 0.247 0.000 1.062 217 S CB 0.953 64.444 63.200 0.485 0.000 0.865 217 S HN -0.061 8.421 8.310 0.287 0.000 0.498 218 S N 8.450 124.215 115.700 0.107 0.000 2.474 218 S HA -0.181 nan 4.470 nan 0.000 0.235 218 S C 1.219 175.857 174.600 0.063 0.000 0.997 218 S CA 2.938 61.171 58.200 0.055 0.000 0.949 218 S CB -0.444 62.773 63.200 0.028 0.000 0.766 218 S HN 0.453 8.827 8.310 0.107 0.000 0.517 219 L N 0.456 121.730 121.223 0.086 0.000 2.217 219 L HA -0.195 nan 4.340 nan 0.000 0.211 219 L C 0.738 177.761 176.870 0.256 0.000 1.107 219 L CA 2.271 57.132 54.840 0.035 0.000 0.783 219 L CB -0.347 41.551 42.059 -0.269 0.000 0.919 219 L HN -0.801 7.456 8.230 0.128 0.050 0.442 220 L N -3.874 117.540 121.223 0.319 0.000 2.056 220 L HA -0.360 nan 4.340 nan 0.000 0.207 220 L C 1.702 178.718 176.870 0.244 0.000 1.078 220 L CA 3.191 58.252 54.840 0.368 0.000 0.749 220 L CB -0.350 41.868 42.059 0.265 0.000 0.901 220 L HN -0.667 7.715 8.230 0.296 0.026 0.433 221 S N -2.209 113.549 115.700 0.096 0.000 2.431 221 S HA -0.106 nan 4.470 nan 0.000 0.210 221 S C 2.324 176.984 174.600 0.101 0.000 1.013 221 S CA 2.965 61.211 58.200 0.078 0.000 0.920 221 S CB -0.248 62.927 63.200 -0.042 0.000 0.882 221 S HN -0.769 7.575 8.310 0.057 0.000 0.567 222 S N 1.996 117.732 115.700 0.060 0.000 2.423 222 S HA -0.123 nan 4.470 nan 0.000 0.231 222 S C 0.521 175.151 174.600 0.050 0.000 1.014 222 S CA 2.344 60.570 58.200 0.044 0.000 0.965 222 S CB 0.568 63.773 63.200 0.009 0.000 0.785 222 S HN -0.536 7.797 8.310 0.039 0.000 0.495 223 G N -0.988 107.848 108.800 0.061 0.000 2.541 223 G HA2 -0.266 nan 3.960 nan 0.000 0.686 223 G HA3 -0.266 nan 3.960 nan 0.000 0.686 223 G C -2.304 172.489 174.900 -0.178 0.000 1.286 223 G CA -0.592 44.511 45.100 0.005 0.000 0.894 223 G HN -0.917 7.421 8.290 0.080 0.000 0.575 224 F N 0.570 120.131 119.950 -0.649 0.000 2.443 224 F HA 0.362 nan 4.527 nan 0.000 0.335 224 F C -1.875 173.671 175.800 -0.423 0.000 1.104 224 F CA -2.200 55.374 58.000 -0.710 0.000 1.013 224 F CB 3.045 41.226 39.000 -1.365 0.000 1.136 224 F HN -0.209 7.779 8.300 -0.521 0.000 0.470 225 S N 7.895 122.923 115.700 -1.120 0.000 2.461 225 S HA 0.339 nan 4.470 nan 0.000 0.322 225 S C -2.230 171.538 174.600 -1.387 0.000 1.063 225 S CA -2.638 55.016 58.200 -0.911 0.000 1.120 225 S CB -0.014 62.876 63.200 -0.517 0.000 0.968 225 S HN 0.285 7.969 8.310 -1.044 0.000 0.467 226 P HA 0.086 nan 4.420 nan 0.000 0.272 226 P C -2.018 174.666 177.300 -1.027 0.000 1.223 226 P CA 0.105 62.408 63.100 -1.329 0.000 0.784 226 P CB 0.842 31.969 31.700 -0.954 0.000 0.923 227 D N -0.552 119.097 120.400 -1.252 0.000 2.934 227 D HA 0.110 nan 4.640 nan 0.000 0.249 227 D C -1.376 174.578 176.300 -0.576 0.000 1.293 227 D CA -0.362 53.240 54.000 -0.664 0.000 0.812 227 D CB 0.615 41.173 40.800 -0.404 0.000 1.439 227 D HN -0.234 6.905 8.370 -2.052 0.000 0.555 228 F N 0.231 119.926 119.950 -0.425 0.000 2.538 228 F HA 0.652 nan 4.527 nan 0.000 0.325 228 F C -1.838 173.748 175.800 -0.356 0.000 1.066 228 F CA -2.328 55.237 58.000 -0.725 0.000 0.946 228 F CB 3.660 41.706 39.000 -1.589 0.000 1.199 228 F HN -0.172 7.744 8.300 -0.641 0.000 0.473 229 A N -0.096 122.745 122.820 0.035 0.000 2.371 229 A HA 0.799 nan 4.320 nan 0.000 0.311 229 A C -2.085 175.749 177.584 0.417 0.000 1.068 229 A CA -1.220 50.947 52.037 0.216 0.000 0.744 229 A CB 2.840 21.973 19.000 0.222 0.000 1.239 229 A HN 0.785 8.936 8.150 0.002 0.000 0.435 230 T N 3.307 118.070 114.554 0.349 0.000 2.876 230 T HA 0.629 nan 4.350 nan 0.000 0.289 230 T C -1.708 173.118 174.700 0.210 0.000 1.014 230 T CA -0.717 61.602 62.100 0.364 0.000 0.986 230 T CB 2.631 71.712 68.868 0.355 0.000 1.021 230 T HN 0.274 8.664 8.240 0.249 0.000 0.458 231 V N 4.930 124.948 119.914 0.173 0.000 2.409 231 V HA 0.819 nan 4.120 nan 0.000 0.291 231 V C -1.639 174.538 176.094 0.138 0.000 1.020 231 V CA -1.019 61.352 62.300 0.117 0.000 0.848 231 V CB 1.487 33.351 31.823 0.069 0.000 0.990 231 V HN 0.630 8.933 8.190 0.190 0.000 0.430 232 I N 8.947 129.618 120.570 0.169 0.000 2.404 232 I HA 0.630 nan 4.170 nan 0.000 0.293 232 I C -1.343 174.934 176.117 0.267 0.000 0.992 232 I CA -1.168 60.269 61.300 0.229 0.000 1.149 232 I CB 2.993 41.171 38.000 0.296 0.000 1.315 232 I HN 0.793 9.096 8.210 0.155 0.000 0.446 233 T N 4.577 119.214 114.554 0.138 0.000 2.925 233 T HA 0.827 nan 4.350 nan 0.000 0.285 233 T C -1.857 172.724 174.700 -0.198 0.000 1.021 233 T CA -2.751 59.364 62.100 0.025 0.000 1.042 233 T CB 2.027 70.913 68.868 0.031 0.000 1.037 233 T HN 0.908 9.216 8.240 0.113 0.000 0.481 234 M N 1.789 121.132 119.600 -0.429 0.000 2.378 234 M HA 0.352 nan 4.480 nan 0.000 0.289 234 M C -2.648 173.409 176.300 -0.404 0.000 1.136 234 M CA -1.214 53.690 55.300 -0.661 0.000 0.917 234 M CB 4.601 36.202 32.600 -1.664 0.000 1.669 234 M HN 0.570 8.677 8.290 -0.306 0.000 0.461 235 D N 3.778 124.002 120.400 -0.293 0.000 2.390 235 D HA 0.024 nan 4.640 nan 0.000 0.249 235 D C 0.920 177.112 176.300 -0.180 0.000 1.144 235 D CA -0.379 53.508 54.000 -0.187 0.000 0.880 235 D CB 0.963 41.681 40.800 -0.135 0.000 1.182 235 D HN 0.332 8.530 8.370 -0.286 0.000 0.451 236 R N 4.334 124.762 120.500 -0.121 0.000 2.237 236 R HA -0.174 nan 4.340 nan 0.000 0.219 236 R C 1.054 177.315 176.300 -0.064 0.000 1.080 236 R CA 2.234 58.285 56.100 -0.082 0.000 0.995 236 R CB -0.011 30.262 30.300 -0.045 0.000 0.875 236 R HN 0.442 8.648 8.270 -0.105 0.000 0.462 237 K N -3.147 117.212 120.400 -0.067 0.000 2.414 237 K HA 0.080 nan 4.320 nan 0.000 0.204 237 K C -0.679 175.891 176.600 -0.050 0.000 1.026 237 K CA -0.843 55.415 56.287 -0.049 0.000 1.108 237 K CB 1.035 33.512 32.500 -0.039 0.000 0.855 237 K HN -0.571 7.905 8.250 -0.080 -0.274 0.517 238 A N 1.240 124.017 122.820 -0.073 0.000 2.445 238 A HA -0.058 nan 4.320 nan 0.000 0.242 238 A C 0.171 177.733 177.584 -0.037 0.000 1.075 238 A CA 0.630 52.629 52.037 -0.063 0.000 0.777 238 A CB 0.153 19.095 19.000 -0.097 0.000 1.013 238 A HN -0.443 7.489 8.150 -0.099 0.159 0.493 239 S N -0.556 115.132 115.700 -0.021 0.000 2.370 239 S HA -0.275 nan 4.470 nan 0.000 0.226 239 S C -0.282 174.323 174.600 0.008 0.000 1.033 239 S CA 1.895 60.092 58.200 -0.005 0.000 1.011 239 S CB 0.221 63.420 63.200 -0.001 0.000 0.852 239 S HN 0.138 8.435 8.310 -0.022 0.000 0.457 240 K N 1.438 121.847 120.400 0.015 0.000 2.265 240 K HA 0.079 nan 4.320 nan 0.000 0.267 240 K C -1.090 175.551 176.600 0.067 0.000 0.994 240 K CA -0.681 55.632 56.287 0.042 0.000 0.860 240 K CB 0.328 32.857 32.500 0.049 0.000 1.099 240 K HN -0.383 7.871 8.250 0.006 0.000 0.448 241 Q N 2.940 122.800 119.800 0.099 0.000 2.242 241 Q HA 0.146 nan 4.340 nan 0.000 0.246 241 Q C -1.359 174.843 176.000 0.337 0.000 0.883 241 Q CA -0.364 55.553 55.803 0.189 0.000 0.984 241 Q CB 0.937 29.761 28.738 0.143 0.000 1.096 241 Q HN 0.320 8.638 8.270 0.080 0.000 0.452 242 Q N -2.573 117.384 119.800 0.262 0.000 2.394 242 Q HA 0.600 nan 4.340 nan 0.000 0.273 242 Q C -0.952 175.195 176.000 0.245 0.000 1.089 242 Q CA -0.837 55.093 55.803 0.212 0.000 0.812 242 Q CB 3.336 32.138 28.738 0.106 0.000 1.353 242 Q HN -0.481 7.818 8.270 0.192 0.087 0.438 243 T N 5.847 120.527 114.554 0.210 0.000 2.952 243 T HA 0.298 nan 4.350 nan 0.000 0.305 243 T C -1.667 173.103 174.700 0.118 0.000 1.064 243 T CA -0.672 61.560 62.100 0.220 0.000 1.008 243 T CB 2.935 72.060 68.868 0.429 0.000 1.078 243 T HN 0.795 9.005 8.240 0.118 0.100 0.459 244 N N 5.629 124.393 118.700 0.107 0.000 2.473 244 N HA 0.805 nan 4.740 nan 0.000 0.291 244 N C -1.463 174.106 175.510 0.098 0.000 1.083 244 N CA -0.307 52.793 53.050 0.083 0.000 0.951 244 N CB 2.013 40.539 38.487 0.065 0.000 1.164 244 N HN -0.036 8.802 8.380 0.115 -0.388 0.480 245 I N 2.695 123.330 120.570 0.109 0.000 2.607 245 I HA 0.278 nan 4.170 nan 0.000 0.290 245 I C -2.622 173.595 176.117 0.166 0.000 1.129 245 I CA -1.535 59.843 61.300 0.129 0.000 1.042 245 I CB 3.704 41.772 38.000 0.114 0.000 1.242 245 I HN 0.185 8.463 8.210 0.112 0.000 0.421 246 D N 8.432 128.919 120.400 0.144 0.000 2.192 246 D HA 0.686 nan 4.640 nan 0.000 0.246 246 D C -1.855 174.562 176.300 0.196 0.000 1.042 246 D CA -0.835 53.254 54.000 0.148 0.000 0.847 246 D CB 2.469 43.327 40.800 0.096 0.000 1.186 246 D HN 0.046 8.490 8.370 0.123 0.000 0.461 247 V N 2.686 122.749 119.914 0.249 0.000 2.588 247 V HA 0.755 nan 4.120 nan 0.000 0.304 247 V C -1.431 174.839 176.094 0.294 0.000 1.042 247 V CA -1.020 61.462 62.300 0.303 0.000 0.877 247 V CB 2.837 34.901 31.823 0.401 0.000 0.996 247 V HN 0.637 8.965 8.190 0.230 0.000 0.425 248 I N 5.445 126.204 120.570 0.315 0.000 2.465 248 I HA 0.530 nan 4.170 nan 0.000 0.291 248 I C -1.834 174.553 176.117 0.450 0.000 1.014 248 I CA -1.364 60.121 61.300 0.308 0.000 1.093 248 I CB 3.560 41.674 38.000 0.190 0.000 1.267 248 I HN 1.012 9.295 8.210 0.300 0.107 0.431 249 Y N 7.015 127.399 120.300 0.139 0.000 2.335 249 Y HA 0.499 nan 4.550 nan 0.000 0.338 249 Y C -1.427 174.562 175.900 0.147 0.000 0.977 249 Y CA -2.164 56.035 58.100 0.165 0.000 1.114 249 Y CB 1.738 40.282 38.460 0.141 0.000 1.182 249 Y HN 0.574 9.112 8.280 0.430 0.000 0.463 250 E N 2.699 123.053 120.200 0.256 0.000 2.336 250 E HA 0.795 nan 4.350 nan 0.000 0.267 250 E C -2.063 174.644 176.600 0.177 0.000 0.906 250 E CA -1.984 54.526 56.400 0.184 0.000 0.781 250 E CB 4.960 34.736 29.700 0.126 0.000 1.261 250 E HN 0.886 9.274 8.360 0.230 0.110 0.436 251 R N 1.810 122.368 120.500 0.098 0.000 2.514 251 R HA 0.541 nan 4.340 nan 0.000 0.296 251 R C -2.284 173.984 176.300 -0.053 0.000 1.012 251 R CA -0.801 55.299 56.100 0.000 0.000 0.897 251 R CB 3.246 33.572 30.300 0.045 0.000 1.184 251 R HN 0.696 9.018 8.270 0.086 0.000 0.440 252 V N 7.618 127.451 119.914 -0.135 0.000 2.370 252 V HA 0.657 nan 4.120 nan 0.000 0.279 252 V C -1.357 174.610 176.094 -0.213 0.000 1.029 252 V CA -0.956 61.266 62.300 -0.129 0.000 0.870 252 V CB 0.914 32.660 31.823 -0.129 0.000 0.984 252 V HN 0.540 8.608 8.190 -0.203 0.000 0.451 253 R N 6.189 126.610 120.500 -0.131 0.000 2.604 253 R HA 0.652 nan 4.340 nan 0.000 0.287 253 R C -1.227 174.905 176.300 -0.279 0.000 0.970 253 R CA -1.387 54.611 56.100 -0.171 0.000 0.946 253 R CB 3.060 33.412 30.300 0.087 0.000 1.127 253 R HN 1.007 9.152 8.270 -0.030 0.107 0.473 254 D N 1.888 121.912 120.400 -0.627 0.000 2.385 254 D HA 0.520 nan 4.640 nan 0.000 0.254 254 D C -1.679 174.473 176.300 -0.246 0.000 1.053 254 D CA -0.457 53.183 54.000 -0.599 0.000 0.992 254 D CB 2.835 43.091 40.800 -0.906 0.000 1.145 254 D HN 0.683 8.371 8.370 -0.965 0.103 0.523 255 D N 0.090 120.431 120.400 -0.098 0.000 2.461 255 D HA 0.347 nan 4.640 nan 0.000 0.240 255 D C -1.853 174.699 176.300 0.419 0.000 1.094 255 D CA -1.542 52.544 54.000 0.142 0.000 0.868 255 D CB 1.465 42.168 40.800 -0.162 0.000 1.062 255 D HN 0.274 8.564 8.370 -0.134 0.000 0.530 256 Y N 7.723 128.305 120.300 0.470 0.000 2.385 256 Y HA 0.397 nan 4.550 nan 0.000 0.341 256 Y C -2.238 173.929 175.900 0.445 0.000 0.965 256 Y CA -1.490 56.893 58.100 0.471 0.000 1.180 256 Y CB 1.906 40.689 38.460 0.539 0.000 1.139 256 Y HN 0.618 9.323 8.280 0.709 0.000 0.502 257 Q N 6.168 125.960 119.800 -0.013 0.000 2.266 257 Q HA 0.705 nan 4.340 nan 0.000 0.261 257 Q C -1.824 174.078 176.000 -0.163 0.000 0.985 257 Q CA -2.018 53.825 55.803 0.066 0.000 0.873 257 Q CB 3.914 32.760 28.738 0.180 0.000 1.306 257 Q HN 0.810 9.061 8.270 -0.032 0.000 0.447 258 L N 1.477 122.692 121.223 -0.014 0.000 2.333 258 L HA 0.682 nan 4.340 nan 0.000 0.280 258 L C -1.924 175.086 176.870 0.233 0.000 1.004 258 L CA -1.056 53.716 54.840 -0.113 0.000 0.820 258 L CB 1.967 43.724 42.059 -0.502 0.000 1.247 258 L HN 0.442 8.762 8.230 0.151 0.000 0.416 259 H N -1.401 117.885 119.070 0.359 0.000 2.806 259 H HA 0.558 nan 4.556 nan 0.000 0.367 259 H C -2.254 173.328 175.328 0.423 0.000 1.136 259 H CA -2.385 53.903 56.048 0.399 0.000 1.178 259 H CB 3.440 33.327 29.762 0.208 0.000 1.718 259 H HN 0.379 8.640 8.280 -0.031 0.000 0.540 260 W N 4.240 125.612 121.300 0.120 0.000 2.287 260 W HA 0.030 nan 4.660 nan 0.000 0.313 260 W C -0.398 176.085 176.519 -0.060 0.000 1.267 260 W CA -0.699 56.452 57.345 -0.323 0.000 1.201 260 W CB 1.268 30.355 29.460 -0.621 0.000 1.196 260 W HN -0.079 8.396 8.180 0.491 0.000 0.536 261 T N 3.655 117.805 114.554 -0.673 0.000 3.293 261 T HA 0.317 nan 4.350 nan 0.000 0.276 261 T C 0.728 174.991 174.700 -0.729 0.000 1.003 261 T CA -0.942 60.870 62.100 -0.479 0.000 0.916 261 T CB -0.093 68.611 68.868 -0.273 0.000 1.134 261 T HN 0.674 8.248 8.240 -1.110 0.000 0.530 262 S N -0.139 114.871 115.700 -1.149 0.000 1.799 262 S HA -0.391 nan 4.470 nan 0.000 0.230 262 S C 0.758 174.957 174.600 -0.669 0.000 0.932 262 S CA 3.198 61.036 58.200 -0.603 0.000 1.516 262 S CB -1.758 61.304 63.200 -0.229 0.000 1.962 262 S HN 0.514 7.774 8.310 -1.620 0.078 0.542 263 T N -1.214 112.846 114.554 -0.822 0.000 3.004 263 T HA 0.047 nan 4.350 nan 0.000 0.243 263 T C -0.122 174.114 174.700 -0.774 0.000 1.020 263 T CA 1.044 62.806 62.100 -0.565 0.000 1.145 263 T CB 1.021 69.675 68.868 -0.356 0.000 0.876 263 T HN 0.152 7.791 8.240 -0.804 0.118 0.449 264 N N -0.984 117.066 118.700 -1.083 0.000 3.418 264 N HA 0.394 nan 4.740 nan 0.000 0.316 264 N C -2.468 172.599 175.510 -0.739 0.000 1.601 264 N CA -0.774 51.850 53.050 -0.709 0.000 0.805 264 N CB 1.834 40.266 38.487 -0.091 0.000 1.873 264 N HN -0.804 6.936 8.380 -1.067 0.000 0.615 265 W N -1.818 119.497 121.300 0.025 0.000 2.496 265 W HA 0.303 nan 4.660 nan 0.000 0.327 265 W C -0.608 175.884 176.519 -0.044 0.000 1.086 265 W CA -1.102 56.301 57.345 0.097 0.000 1.222 265 W CB 2.200 31.749 29.460 0.149 0.000 1.304 265 W HN 0.198 8.632 8.180 0.423 0.000 0.547 266 K N 2.804 123.238 120.400 0.056 0.000 2.535 266 K HA 0.410 nan 4.320 nan 0.000 0.253 266 K C -0.736 175.637 176.600 -0.378 0.000 0.953 266 K CA -1.155 54.981 56.287 -0.252 0.000 0.863 266 K CB 2.613 34.849 32.500 -0.441 0.000 1.111 266 K HN 0.928 9.157 8.250 0.133 0.102 0.431 267 G N 4.950 113.621 108.800 -0.216 0.000 2.377 267 G HA2 0.505 nan 3.960 nan 0.000 0.299 267 G HA3 0.505 nan 3.960 nan 0.000 0.299 267 G C -2.237 172.635 174.900 -0.046 0.000 1.150 267 G CA -1.040 43.924 45.100 -0.226 0.000 0.847 267 G HN 0.400 8.594 8.290 -0.160 0.000 0.501 268 T N 2.852 117.366 114.554 -0.067 0.000 2.909 268 T HA 0.372 nan 4.350 nan 0.000 0.299 268 T C -2.212 172.640 174.700 0.253 0.000 1.073 268 T CA -0.918 61.331 62.100 0.247 0.000 0.999 268 T CB 2.762 71.794 68.868 0.274 0.000 1.098 268 T HN 0.209 8.212 8.240 -0.396 0.000 0.477 269 N N 3.498 122.422 118.700 0.372 0.000 2.371 269 N HA 0.402 nan 4.740 nan 0.000 0.291 269 N C -1.828 173.829 175.510 0.244 0.000 1.053 269 N CA -0.139 53.164 53.050 0.421 0.000 0.870 269 N CB 2.999 41.821 38.487 0.558 0.000 1.503 269 N HN 0.119 8.719 8.380 0.366 0.000 0.485 270 T N 6.757 121.411 114.554 0.167 0.000 2.772 270 T HA 0.403 nan 4.350 nan 0.000 0.288 270 T C -0.577 174.091 174.700 -0.054 0.000 0.994 270 T CA -1.850 60.267 62.100 0.029 0.000 0.951 270 T CB 1.280 70.131 68.868 -0.029 0.000 0.933 270 T HN 0.635 8.894 8.240 0.211 0.107 0.447 271 K N 7.047 127.414 120.400 -0.054 0.000 2.355 271 K HA -0.126 nan 4.320 nan 0.000 0.270 271 K C -0.278 176.206 176.600 -0.193 0.000 1.003 271 K CA 1.124 57.347 56.287 -0.107 0.000 0.957 271 K CB 0.317 32.786 32.500 -0.051 0.000 0.939 271 K HN 0.577 8.814 8.250 -0.022 0.000 0.482 272 D N 0.558 120.823 120.400 -0.225 0.000 2.713 272 D HA -0.410 nan 4.640 nan 0.000 0.231 272 D C -0.188 175.929 176.300 -0.304 0.000 1.173 272 D CA 1.560 55.423 54.000 -0.228 0.000 0.628 272 D CB -2.206 38.506 40.800 -0.148 0.000 1.033 272 D HN 0.399 8.893 8.370 -0.228 -0.261 0.419 273 K N -2.632 117.468 120.400 -0.501 0.000 2.026 273 K HA -0.116 nan 4.320 nan 0.000 0.208 273 K C 0.497 176.610 176.600 -0.812 0.000 1.048 273 K CA 2.261 58.033 56.287 -0.858 0.000 0.929 273 K CB 0.778 32.335 32.500 -1.572 0.000 0.713 273 K HN 0.329 8.270 8.250 -0.499 0.011 0.439 274 W N -2.888 118.319 121.300 -0.154 0.000 2.844 274 W HA 0.220 nan 4.660 nan 0.000 0.340 274 W C -1.702 174.743 176.519 -0.123 0.000 1.093 274 W CA -1.142 56.123 57.345 -0.132 0.000 1.212 274 W CB 2.652 32.020 29.460 -0.155 0.000 1.422 274 W HN -0.480 7.551 8.180 -0.249 0.000 0.515 275 T N 3.576 118.212 114.554 0.138 0.000 2.840 275 T HA 0.389 nan 4.350 nan 0.000 0.287 275 T C -1.530 173.206 174.700 0.059 0.000 0.991 275 T CA -0.616 61.520 62.100 0.060 0.000 0.964 275 T CB 2.179 71.064 68.868 0.027 0.000 0.954 275 T HN 0.204 8.542 8.240 0.164 0.000 0.438 276 D N 7.823 128.251 120.400 0.047 0.000 2.280 276 D HA 0.347 nan 4.640 nan 0.000 0.236 276 D C -1.792 174.546 176.300 0.063 0.000 1.082 276 D CA -0.541 53.484 54.000 0.043 0.000 0.834 276 D CB 2.034 42.855 40.800 0.035 0.000 1.100 276 D HN 0.693 8.981 8.370 0.040 0.105 0.486 277 R N 3.626 124.160 120.500 0.057 0.000 2.599 277 R HA 0.510 nan 4.340 nan 0.000 0.295 277 R C -1.498 174.841 176.300 0.065 0.000 0.963 277 R CA -1.173 54.972 56.100 0.076 0.000 0.883 277 R CB 2.590 32.927 30.300 0.063 0.000 1.171 277 R HN 0.264 8.559 8.270 0.041 0.000 0.450 278 S N 5.224 120.980 115.700 0.094 0.000 2.718 278 S HA 0.239 nan 4.470 nan 0.000 0.294 278 S C -1.736 172.907 174.600 0.072 0.000 1.157 278 S CA -1.208 57.024 58.200 0.053 0.000 1.121 278 S CB 0.919 64.137 63.200 0.030 0.000 1.015 278 S HN 0.536 8.933 8.310 0.144 0.000 0.479 279 S N 5.739 121.465 115.700 0.043 0.000 2.525 279 S HA 0.601 nan 4.470 nan 0.000 0.290 279 S C -1.066 173.533 174.600 -0.002 0.000 1.152 279 S CA -1.019 57.212 58.200 0.051 0.000 1.072 279 S CB 1.347 64.575 63.200 0.045 0.000 1.027 279 S HN 0.407 8.730 8.310 0.022 0.000 0.500 280 E N 4.323 124.523 120.200 -0.000 0.000 2.352 280 E HA 0.223 nan 4.350 nan 0.000 0.280 280 E C -2.734 173.782 176.600 -0.140 0.000 0.930 280 E CA -0.532 55.798 56.400 -0.116 0.000 0.765 280 E CB 4.122 33.708 29.700 -0.190 0.000 1.219 280 E HN 0.359 8.757 8.360 0.063 0.000 0.434 281 R N 4.556 124.919 120.500 -0.229 0.000 2.460 281 R HA 0.641 nan 4.340 nan 0.000 0.303 281 R C -1.225 174.873 176.300 -0.336 0.000 0.968 281 R CA -0.572 55.434 56.100 -0.158 0.000 0.889 281 R CB 1.354 31.610 30.300 -0.073 0.000 1.123 281 R HN 0.304 8.431 8.270 -0.238 0.000 0.455 282 Y N 5.380 125.673 120.300 -0.013 0.000 2.509 282 Y HA 0.388 nan 4.550 nan 0.000 0.341 282 Y C -1.537 174.335 175.900 -0.047 0.000 1.038 282 Y CA -1.488 56.590 58.100 -0.037 0.000 1.089 282 Y CB 4.779 43.206 38.460 -0.055 0.000 1.241 282 Y HN 0.735 9.125 8.280 0.184 0.000 0.468 283 K N 0.501 120.955 120.400 0.090 0.000 2.235 283 K HA 0.641 nan 4.320 nan 0.000 0.266 283 K C -1.052 175.522 176.600 -0.044 0.000 0.980 283 K CA -0.958 55.341 56.287 0.021 0.000 0.849 283 K CB 1.960 34.462 32.500 0.004 0.000 1.098 283 K HN 0.656 8.848 8.250 0.098 0.116 0.445 284 I N 5.141 125.660 120.570 -0.085 0.000 2.339 284 I HA 0.266 nan 4.170 nan 0.000 0.290 284 I C -1.936 174.053 176.117 -0.213 0.000 0.994 284 I CA -0.656 60.505 61.300 -0.232 0.000 1.191 284 I CB 1.877 39.635 38.000 -0.404 0.000 1.343 284 I HN 0.985 9.073 8.210 -0.032 0.102 0.458 285 D N 7.543 127.810 120.400 -0.222 0.000 2.414 285 D HA 0.309 nan 4.640 nan 0.000 0.232 285 D C 0.062 176.213 176.300 -0.248 0.000 1.070 285 D CA -1.835 52.077 54.000 -0.146 0.000 0.839 285 D CB 1.155 41.883 40.800 -0.119 0.000 1.079 285 D HN 0.177 8.419 8.370 -0.213 0.000 0.521 286 W N 6.046 127.323 121.300 -0.040 0.000 2.770 286 W HA -0.101 nan 4.660 nan 0.000 0.256 286 W C 0.765 177.203 176.519 -0.135 0.000 1.291 286 W CA 1.716 59.029 57.345 -0.052 0.000 1.396 286 W CB 0.544 30.038 29.460 0.057 0.000 1.114 286 W HN 0.562 8.910 8.180 0.280 0.000 0.637 287 E N -2.273 117.979 120.200 0.087 0.000 2.051 287 E HA -0.170 nan 4.350 nan 0.000 0.189 287 E C 1.330 177.888 176.600 -0.069 0.000 0.979 287 E CA 2.037 58.449 56.400 0.020 0.000 0.803 287 E CB 0.113 29.831 29.700 0.029 0.000 0.761 287 E HN -0.293 8.281 8.360 0.101 -0.154 0.451 288 K N -3.389 116.936 120.400 -0.126 0.000 2.404 288 K HA 0.085 nan 4.320 nan 0.000 0.194 288 K C -1.078 175.342 176.600 -0.300 0.000 1.023 288 K CA -0.279 55.914 56.287 -0.158 0.000 1.094 288 K CB 0.782 33.215 32.500 -0.111 0.000 0.841 288 K HN -0.424 8.102 8.250 -0.117 -0.346 0.523 289 E N -3.563 116.285 120.200 -0.587 0.000 2.252 289 E HA -0.480 nan 4.350 nan 0.000 0.199 289 E C -2.019 174.022 176.600 -0.933 0.000 1.352 289 E CA 0.751 56.359 56.400 -1.320 0.000 0.682 289 E CB -2.431 26.829 29.700 -0.734 0.000 1.142 289 E HN -0.282 7.724 8.360 -0.491 0.059 0.367 290 E N -3.144 116.650 120.200 -0.677 0.000 2.393 290 E HA 0.418 nan 4.350 nan 0.000 0.273 290 E C -2.615 173.877 176.600 -0.179 0.000 0.918 290 E CA -1.802 54.505 56.400 -0.155 0.000 0.773 290 E CB 4.483 34.119 29.700 -0.107 0.000 1.275 290 E HN -0.346 7.544 8.360 -0.783 0.000 0.451 291 M N 1.449 120.852 119.600 -0.328 0.000 2.326 291 M HA 0.602 nan 4.480 nan 0.000 0.292 291 M C -2.000 174.236 176.300 -0.107 0.000 1.081 291 M CA -0.840 54.210 55.300 -0.416 0.000 0.919 291 M CB 4.049 36.014 32.600 -1.059 0.000 1.634 291 M HN -0.072 8.128 8.290 -0.149 0.000 0.451 292 T N 0.693 115.251 114.554 0.006 0.000 2.804 292 T HA 0.621 nan 4.350 nan 0.000 0.290 292 T C -2.404 172.376 174.700 0.134 0.000 1.099 292 T CA -1.498 60.654 62.100 0.087 0.000 1.011 292 T CB 2.962 71.851 68.868 0.035 0.000 1.291 292 T HN 0.731 8.965 8.240 -0.010 0.000 0.523 293 N N 0.000 118.730 118.700 0.050 0.000 1.763 293 N HA 0.000 nan 4.740 nan 0.000 0.220 293 N CA 0.000 52.981 53.050 -0.115 0.000 0.885 293 N CB 0.000 38.273 38.487 -0.357 0.000 1.341 293 N HN 0.000 8.411 8.380 0.052 0.000 0.667