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 1jd0_1_B DATA FIRST_RESID 5 DATA SEQUENCE WTYFGPDGEN SWSKKYPScG GLLQSPIDLH SDILQYDASL TPLEFGYNLN DATA SEQUENCE KQFLLTNNGH SVKLNLPSDM XXXHIQGXXL QSRYSATQLH LHWGNPNPHG DATA SEQUENCE SEHTVSGQHF AAELHIVHYN SDLYPDASTA SNKSEGLAVL AVLIEMGSFN DATA SEQUENCE PSYDKIFSHL QHVKYKGQEA FVPGFNIEEL LPRTAEYYRY RGSLTTPPcN DATA SEQUENCE PTVLWTVFRN PVQISQEQLL ALETALYCTH MDDPSEMINN FRQVQKFDER DATA SEQUENCE LVYTSFS 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.587 176.519 0.113 0.000 1.175 5 W CA 0.000 57.369 57.345 0.040 0.000 1.226 5 W CB 0.000 29.269 29.460 -0.318 0.000 1.126 6 T N -2.065 112.728 114.554 0.399 0.000 2.696 6 T HA 0.532 4.920 4.350 0.064 0.000 0.291 6 T C -0.945 174.049 174.700 0.491 0.000 1.095 6 T CA -0.497 61.757 62.100 0.257 0.000 1.026 6 T CB 2.406 71.395 68.868 0.202 0.000 1.390 6 T HN 0.446 nan 8.240 nan 0.000 0.513 7 Y N -0.296 120.264 120.300 0.434 0.000 2.485 7 Y HA 0.630 5.215 4.550 0.058 0.000 0.260 7 Y C -0.159 175.896 175.900 0.258 0.000 1.173 7 Y CA -0.615 57.694 58.100 0.349 0.000 1.252 7 Y CB 0.565 39.155 38.460 0.216 0.000 1.123 7 Y HN 0.626 nan 8.280 nan 0.000 0.524 8 F N -0.402 119.662 119.950 0.191 0.000 2.688 8 F HA 0.616 5.177 4.527 0.056 0.000 0.308 8 F C -0.000 175.850 175.800 0.084 0.000 1.117 8 F CA -0.235 57.819 58.000 0.090 0.000 0.976 8 F CB 0.960 40.001 39.000 0.067 0.000 1.291 8 F HN 0.054 nan 8.300 nan 0.000 0.439 9 G N 4.733 112.958 108.800 -0.958 0.000 2.610 9 G HA2 -0.099 3.899 3.960 0.064 0.000 0.304 9 G HA3 -0.099 3.899 3.960 0.064 0.000 0.304 9 G C -2.398 172.332 174.900 -0.283 0.000 1.309 9 G CA -0.404 44.301 45.100 -0.658 0.000 0.906 9 G HN 0.664 nan 8.290 nan 0.000 0.521 10 P HA 0.013 nan 4.420 nan 0.000 0.221 10 P C 0.458 177.763 177.300 0.008 0.000 1.145 10 P CA 1.777 64.835 63.100 -0.069 0.000 0.795 10 P CB 0.059 31.734 31.700 -0.042 0.000 0.775 11 D N -0.293 120.139 120.400 0.054 0.000 2.388 11 D HA 0.153 4.832 4.640 0.064 0.000 0.221 11 D C 1.306 177.779 176.300 0.289 0.000 1.133 11 D CA 0.020 54.133 54.000 0.188 0.000 0.831 11 D CB 0.290 41.211 40.800 0.201 0.000 0.962 11 D HN 0.127 nan 8.370 nan 0.000 0.502 12 G N 1.417 110.281 108.800 0.107 0.000 2.683 12 G HA2 -0.013 3.985 3.960 0.064 0.000 0.260 12 G HA3 -0.013 3.985 3.960 0.064 0.000 0.260 12 G C 1.178 175.892 174.900 -0.311 0.000 1.238 12 G CA -0.300 44.820 45.100 0.034 0.000 0.934 12 G HN 0.129 nan 8.290 nan 0.000 0.534 13 E N -0.369 119.369 120.200 -0.770 0.000 2.171 13 E HA -0.230 4.158 4.350 0.064 0.000 0.197 13 E C 1.471 177.535 176.600 -0.894 0.000 0.997 13 E CA 1.458 56.825 56.400 -1.721 0.000 0.810 13 E CB -0.185 28.669 29.700 -1.410 0.000 0.738 13 E HN 0.341 nan 8.360 nan 0.000 0.467 14 N N 0.241 118.678 118.700 -0.438 0.000 2.512 14 N HA -0.001 4.777 4.740 0.064 0.000 0.183 14 N C 0.839 176.272 175.510 -0.128 0.000 1.073 14 N CA 0.885 53.796 53.050 -0.232 0.000 0.911 14 N CB 0.252 38.650 38.487 -0.148 0.000 0.964 14 N HN 0.120 nan 8.380 nan 0.000 0.447 15 S N -0.920 114.720 115.700 -0.100 0.000 2.539 15 S HA 0.088 4.596 4.470 0.064 0.000 0.221 15 S C 0.911 175.641 174.600 0.217 0.000 0.987 15 S CA -0.580 57.650 58.200 0.050 0.000 0.929 15 S CB 0.149 63.388 63.200 0.065 0.000 0.832 15 S HN 0.365 nan 8.310 nan 0.000 0.492 16 W N 2.929 124.250 121.300 0.034 0.000 2.325 16 W HA -0.145 4.550 4.660 0.058 0.000 0.299 16 W C 2.660 179.250 176.519 0.118 0.000 1.215 16 W CA 1.067 58.454 57.345 0.069 0.000 1.244 16 W CB -1.586 27.825 29.460 -0.081 0.000 1.140 16 W HN 0.468 nan 8.180 nan 0.000 0.523 17 S N 0.056 115.922 115.700 0.278 0.000 2.442 17 S HA -0.189 4.320 4.470 0.064 0.000 0.236 17 S C 1.634 176.303 174.600 0.116 0.000 1.007 17 S CA 1.327 59.630 58.200 0.172 0.000 0.965 17 S CB -0.495 62.767 63.200 0.103 0.000 0.773 17 S HN 0.338 nan 8.310 nan 0.000 0.504 18 K N 1.194 121.662 120.400 0.114 0.000 2.097 18 K HA -0.034 4.325 4.320 0.064 0.000 0.206 18 K C 2.320 178.924 176.600 0.006 0.000 1.049 18 K CA 1.503 57.824 56.287 0.056 0.000 0.933 18 K CB -0.115 32.421 32.500 0.061 0.000 0.717 18 K HN 0.487 nan 8.250 nan 0.000 0.442 19 K N -0.376 120.017 120.400 -0.012 0.000 2.350 19 K HA 0.043 4.401 4.320 0.064 0.000 0.196 19 K C -0.411 175.923 176.600 -0.443 0.000 1.084 19 K CA 0.136 56.269 56.287 -0.257 0.000 0.967 19 K CB 0.604 32.872 32.500 -0.386 0.000 0.950 19 K HN -0.026 nan 8.250 nan 0.000 0.512 20 Y N 0.890 121.187 120.300 -0.005 0.000 2.712 20 Y HA 0.298 4.886 4.550 0.063 0.000 0.328 20 Y C -2.129 173.767 175.900 -0.006 0.000 0.995 20 Y CA -2.604 55.473 58.100 -0.038 0.000 1.283 20 Y CB 1.530 39.916 38.460 -0.124 0.000 1.092 20 Y HN 0.081 nan 8.280 nan 0.000 0.519 21 P HA -0.224 nan 4.420 nan 0.000 0.216 21 P C 1.479 178.826 177.300 0.078 0.000 1.154 21 P CA 1.909 65.048 63.100 0.066 0.000 0.865 21 P CB 0.371 32.091 31.700 0.033 0.000 0.789 22 S N -1.713 114.036 115.700 0.081 0.000 2.442 22 S HA -0.147 4.361 4.470 0.064 0.000 0.236 22 S C 1.781 176.431 174.600 0.083 0.000 1.007 22 S CA 1.041 59.282 58.200 0.070 0.000 0.965 22 S CB -1.249 61.983 63.200 0.053 0.000 0.773 22 S HN 0.280 nan 8.310 nan 0.000 0.504 23 c N 0.923 119.587 118.600 0.108 0.000 2.437 23 c HA 0.102 4.711 4.570 0.064 0.000 0.283 23 c C 2.314 176.475 174.090 0.118 0.000 1.424 23 c CA 0.411 56.824 56.329 0.140 0.000 1.782 23 c CB -1.465 41.187 42.510 0.237 0.000 1.833 23 c HN 0.682 nan 8.230 nan 0.000 0.532 24 G N -0.463 108.393 108.800 0.094 0.000 3.453 24 G HA2 0.466 4.465 3.960 0.064 0.000 0.263 24 G HA3 0.466 4.465 3.960 0.064 0.000 0.263 24 G C 0.684 175.616 174.900 0.054 0.000 1.060 24 G CA 0.686 45.825 45.100 0.065 0.000 0.793 24 G HN 0.555 nan 8.290 nan 0.000 0.532 25 G N -0.114 108.723 108.800 0.063 0.000 2.574 25 G HA2 0.564 4.563 3.960 0.064 0.000 0.248 25 G HA3 0.564 4.563 3.960 0.064 0.000 0.248 25 G C 0.021 174.958 174.900 0.061 0.000 1.422 25 G CA -0.825 44.309 45.100 0.055 0.000 1.051 25 G HN 0.195 nan 8.290 nan 0.000 0.560 26 L N -0.530 120.729 121.223 0.061 0.000 2.469 26 L HA 0.351 4.729 4.340 0.064 0.000 0.253 26 L C 0.701 177.636 176.870 0.109 0.000 1.143 26 L CA -0.575 54.305 54.840 0.066 0.000 0.804 26 L CB 0.569 42.657 42.059 0.047 0.000 1.214 26 L HN 0.469 nan 8.230 nan 0.000 0.476 27 L N -0.251 121.051 121.223 0.133 0.000 3.737 27 L HA -0.226 4.152 4.340 0.064 0.000 0.418 27 L C -0.233 176.810 176.870 0.287 0.000 1.216 27 L CA 0.002 54.986 54.840 0.240 0.000 0.915 27 L CB -1.579 40.617 42.059 0.228 0.000 1.834 27 L HN 0.673 nan 8.230 nan 0.000 0.943 28 Q N 0.305 120.246 119.800 0.234 0.000 2.327 28 Q HA 0.495 4.874 4.340 0.064 0.000 0.254 28 Q C 0.396 176.525 176.000 0.214 0.000 0.952 28 Q CA 0.223 56.149 55.803 0.205 0.000 0.884 28 Q CB 1.754 30.574 28.738 0.137 0.000 1.224 28 Q HN 0.282 nan 8.270 nan 0.000 0.422 29 S N 2.833 118.635 115.700 0.169 0.000 2.648 29 S HA 0.669 5.178 4.470 0.064 0.000 0.305 29 S C -2.291 172.268 174.600 -0.068 0.000 1.094 29 S CA -1.176 57.036 58.200 0.020 0.000 0.983 29 S CB 1.868 65.062 63.200 -0.010 0.000 1.101 29 S HN 0.461 nan 8.310 nan 0.000 0.514 30 P HA 0.524 nan 4.420 nan 0.000 0.279 30 P C -0.889 176.172 177.300 -0.399 0.000 1.276 30 P CA -0.552 62.161 63.100 -0.645 0.000 0.801 30 P CB 0.503 31.666 31.700 -0.896 0.000 1.127 31 I N -4.032 116.265 120.570 -0.455 0.000 3.174 31 I HA 0.587 4.795 4.170 0.064 0.000 0.313 31 I C -1.078 174.892 176.117 -0.245 0.000 1.155 31 I CA -1.303 59.800 61.300 -0.329 0.000 0.977 31 I CB 2.184 39.820 38.000 -0.607 0.000 1.248 31 I HN 0.041 nan 8.210 nan 0.000 0.453 32 D N 2.813 123.117 120.400 -0.160 0.000 2.313 32 D HA 0.393 5.071 4.640 0.064 0.000 0.239 32 D C -0.790 175.506 176.300 -0.007 0.000 1.142 32 D CA -0.195 53.749 54.000 -0.093 0.000 0.847 32 D CB 0.979 41.717 40.800 -0.104 0.000 1.082 32 D HN 0.554 nan 8.370 nan 0.000 0.480 33 L N 6.187 127.323 121.223 -0.145 0.000 2.385 33 L HA 0.269 4.647 4.340 0.064 0.000 0.285 33 L C 0.075 176.927 176.870 -0.029 0.000 1.125 33 L CA -0.445 54.237 54.840 -0.263 0.000 0.890 33 L CB -0.181 41.437 42.059 -0.734 0.000 1.251 33 L HN 0.466 nan 8.230 nan 0.000 0.445 34 H N 0.509 119.525 119.070 -0.090 0.000 2.768 34 H HA 0.269 4.863 4.556 0.064 0.000 0.371 34 H C 0.723 176.063 175.328 0.019 0.000 1.151 34 H CA -0.445 55.595 56.048 -0.013 0.000 1.165 34 H CB 1.220 30.967 29.762 -0.025 0.000 1.722 34 H HN 0.416 nan 8.280 nan 0.000 0.543 35 S N 1.651 117.378 115.700 0.045 0.000 2.406 35 S HA -0.351 4.158 4.470 0.064 0.000 0.242 35 S C 1.014 175.553 174.600 -0.101 0.000 1.079 35 S CA 1.930 60.128 58.200 -0.003 0.000 1.133 35 S CB -0.683 62.550 63.200 0.056 0.000 1.005 35 S HN 0.748 nan 8.310 nan 0.000 0.443 36 D N 2.056 122.393 120.400 -0.105 0.000 2.239 36 D HA -0.121 4.558 4.640 0.064 0.000 0.202 36 D C 1.792 177.972 176.300 -0.199 0.000 0.993 36 D CA 1.808 55.747 54.000 -0.101 0.000 0.874 36 D CB -0.290 40.549 40.800 0.065 0.000 0.922 36 D HN 0.836 nan 8.370 nan 0.000 0.464 37 I N -2.459 117.877 120.570 -0.391 0.000 4.025 37 I HA 0.200 4.409 4.170 0.064 0.000 0.336 37 I C 0.269 176.259 176.117 -0.212 0.000 1.390 37 I CA -0.299 60.850 61.300 -0.251 0.000 1.099 37 I CB 0.171 38.045 38.000 -0.211 0.000 1.049 37 I HN -0.246 nan 8.210 nan 0.000 0.394 38 L N 1.806 122.913 121.223 -0.193 0.000 2.421 38 L HA 0.578 4.956 4.340 0.064 0.000 0.263 38 L C -0.334 176.440 176.870 -0.160 0.000 1.122 38 L CA -0.330 54.422 54.840 -0.148 0.000 0.804 38 L CB 1.083 43.112 42.059 -0.050 0.000 1.150 38 L HN 0.170 nan 8.230 nan 0.000 0.457 39 Q N 1.239 120.926 119.800 -0.188 0.000 2.331 39 Q HA 0.213 4.591 4.340 0.064 0.000 0.249 39 Q C -1.364 174.639 176.000 0.005 0.000 0.913 39 Q CA -0.534 55.204 55.803 -0.110 0.000 0.874 39 Q CB 1.058 29.669 28.738 -0.212 0.000 1.384 39 Q HN 0.354 nan 8.270 nan 0.000 0.427 40 Y N 2.878 123.126 120.300 -0.087 0.000 2.526 40 Y HA 0.428 5.016 4.550 0.064 0.000 0.330 40 Y C -0.768 175.127 175.900 -0.009 0.000 1.156 40 Y CA 0.390 58.423 58.100 -0.111 0.000 1.419 40 Y CB 0.779 39.172 38.460 -0.113 0.000 1.250 40 Y HN 0.628 nan 8.280 nan 0.000 0.540 41 D N 4.477 124.430 120.400 -0.744 0.000 2.686 41 D HA 0.398 5.076 4.640 0.064 0.000 0.249 41 D C 0.024 175.851 176.300 -0.789 0.000 1.260 41 D CA -0.060 53.563 54.000 -0.627 0.000 0.910 41 D CB 1.685 42.335 40.800 -0.250 0.000 1.323 41 D HN 0.698 nan 8.370 nan 0.000 0.561 42 A N 2.475 124.864 122.820 -0.717 0.000 2.119 42 A HA -0.048 4.311 4.320 0.064 0.000 0.217 42 A C 1.827 179.295 177.584 -0.192 0.000 1.153 42 A CA 1.338 53.145 52.037 -0.382 0.000 0.692 42 A CB -0.304 18.583 19.000 -0.190 0.000 0.799 42 A HN 0.543 nan 8.150 nan 0.000 0.458 43 S N -0.317 115.267 115.700 -0.194 0.000 2.515 43 S HA 0.116 4.624 4.470 0.064 0.000 0.231 43 S C 0.659 175.211 174.600 -0.080 0.000 0.987 43 S CA 0.058 58.187 58.200 -0.119 0.000 0.936 43 S CB -0.587 62.537 63.200 -0.127 0.000 0.766 43 S HN 0.395 nan 8.310 nan 0.000 0.528 44 L N 4.000 125.164 121.223 -0.098 0.000 2.395 44 L HA 0.229 4.608 4.340 0.064 0.000 0.268 44 L C 0.749 177.646 176.870 0.045 0.000 1.223 44 L CA -0.508 54.333 54.840 0.001 0.000 1.093 44 L CB -0.657 41.363 42.059 -0.065 0.000 1.349 44 L HN 0.330 nan 8.230 nan 0.000 0.427 45 T N -0.069 114.531 114.554 0.076 0.000 2.816 45 T HA 0.412 4.801 4.350 0.064 0.000 0.282 45 T C -2.255 172.542 174.700 0.162 0.000 0.993 45 T CA -1.762 60.385 62.100 0.079 0.000 0.994 45 T CB 0.646 69.532 68.868 0.030 0.000 1.025 45 T HN 0.137 nan 8.240 nan 0.000 0.529 46 P HA 0.249 nan 4.420 nan 0.000 0.268 46 P C -0.476 176.822 177.300 -0.004 0.000 1.205 46 P CA -0.267 62.918 63.100 0.141 0.000 0.771 46 P CB 0.301 32.052 31.700 0.084 0.000 0.858 47 L N 1.933 123.096 121.223 -0.099 0.000 2.421 47 L HA 0.350 4.729 4.340 0.064 0.000 0.263 47 L C 0.897 177.347 176.870 -0.699 0.000 1.122 47 L CA -0.301 54.298 54.840 -0.401 0.000 0.804 47 L CB 0.599 42.341 42.059 -0.528 0.000 1.150 47 L HN 0.403 nan 8.230 nan 0.000 0.457 48 E N 1.337 121.118 120.200 -0.698 0.000 2.176 48 E HA 0.439 4.828 4.350 0.064 0.000 0.267 48 E C -1.517 174.594 176.600 -0.815 0.000 0.893 48 E CA -0.589 55.429 56.400 -0.636 0.000 0.761 48 E CB 1.113 30.644 29.700 -0.281 0.000 1.133 48 E HN 0.253 nan 8.360 nan 0.000 0.409 49 F N 1.343 121.098 119.950 -0.326 0.000 2.440 49 F HA 0.399 4.965 4.527 0.065 0.000 0.328 49 F C 1.706 177.247 175.800 -0.432 0.000 1.070 49 F CA -0.395 57.211 58.000 -0.658 0.000 1.011 49 F CB 1.309 39.560 39.000 -1.247 0.000 1.226 49 F HN 0.733 nan 8.300 nan 0.000 0.491 50 G N 0.437 109.234 108.800 -0.004 0.000 2.438 50 G HA2 -0.383 3.615 3.960 0.064 0.000 0.333 50 G HA3 -0.383 3.615 3.960 0.064 0.000 0.333 50 G C 0.757 175.699 174.900 0.071 0.000 0.922 50 G CA 1.099 46.208 45.100 0.015 0.000 0.763 50 G HN 0.676 nan 8.290 nan 0.000 0.511 51 Y N -0.426 119.813 120.300 -0.102 0.000 2.516 51 Y HA 0.092 4.681 4.550 0.064 0.000 0.291 51 Y C 1.791 177.579 175.900 -0.185 0.000 1.131 51 Y CA 0.381 58.399 58.100 -0.137 0.000 1.281 51 Y CB 0.034 38.443 38.460 -0.085 0.000 1.013 51 Y HN 0.339 nan 8.280 nan 0.000 0.554 52 N N 1.445 120.156 118.700 0.018 0.000 2.739 52 N HA 0.118 4.897 4.740 0.064 0.000 0.266 52 N C -0.233 175.239 175.510 -0.064 0.000 1.168 52 N CA 0.110 53.141 53.050 -0.031 0.000 1.055 52 N CB -0.384 38.110 38.487 0.013 0.000 1.393 52 N HN 0.129 nan 8.380 nan 0.000 0.514 53 L N 1.805 122.920 121.223 -0.181 0.000 2.341 53 L HA 0.052 4.430 4.340 0.064 0.000 0.185 53 L C 1.500 178.386 176.870 0.025 0.000 1.091 53 L CA -0.189 54.556 54.840 -0.159 0.000 0.899 53 L CB -0.124 41.592 42.059 -0.572 0.000 1.357 53 L HN 0.591 nan 8.230 nan 0.000 0.535 54 N N -0.879 117.865 118.700 0.072 0.000 2.539 54 N HA -0.285 4.493 4.740 0.064 0.000 0.239 54 N C -0.077 175.428 175.510 -0.009 0.000 1.250 54 N CA 1.080 54.147 53.050 0.027 0.000 0.833 54 N CB -0.643 37.853 38.487 0.016 0.000 1.216 54 N HN 0.386 nan 8.380 nan 0.000 0.588 55 K N 1.010 121.416 120.400 0.010 0.000 2.267 55 K HA 0.329 4.688 4.320 0.064 0.000 0.246 55 K C -0.946 175.539 176.600 -0.192 0.000 0.954 55 K CA -0.534 55.671 56.287 -0.137 0.000 0.824 55 K CB 1.283 33.679 32.500 -0.175 0.000 1.167 55 K HN -0.024 nan 8.250 nan 0.000 0.431 56 Q N 2.095 121.666 119.800 -0.382 0.000 2.274 56 Q HA 0.391 4.770 4.340 0.064 0.000 0.260 56 Q C -1.300 174.414 176.000 -0.476 0.000 0.974 56 Q CA -0.725 54.936 55.803 -0.237 0.000 0.876 56 Q CB 1.531 30.130 28.738 -0.233 0.000 1.297 56 Q HN 0.372 nan 8.270 nan 0.000 0.446 57 F N 1.028 121.064 119.950 0.143 0.000 2.520 57 F HA 0.335 4.900 4.527 0.063 0.000 0.322 57 F C -0.400 175.459 175.800 0.099 0.000 1.103 57 F CA -1.059 57.002 58.000 0.101 0.000 0.926 57 F CB 1.072 40.076 39.000 0.006 0.000 1.154 57 F HN 0.331 nan 8.300 nan 0.000 0.453 58 L N 4.188 125.516 121.223 0.174 0.000 2.361 58 L HA 0.374 4.752 4.340 0.064 0.000 0.278 58 L C -0.875 175.992 176.870 -0.005 0.000 1.113 58 L CA -0.098 54.730 54.840 -0.020 0.000 0.849 58 L CB 0.279 42.308 42.059 -0.051 0.000 1.155 58 L HN 0.564 nan 8.230 nan 0.000 0.452 59 L N 5.295 126.476 121.223 -0.069 0.000 2.295 59 L HA 0.660 5.039 4.340 0.064 0.000 0.285 59 L C -0.433 176.430 176.870 -0.013 0.000 1.035 59 L CA 0.393 55.229 54.840 -0.006 0.000 0.806 59 L CB 1.664 43.721 42.059 -0.003 0.000 1.214 59 L HN 0.705 nan 8.230 nan 0.000 0.426 60 T N 3.608 118.185 114.554 0.039 0.000 2.912 60 T HA 0.339 4.728 4.350 0.064 0.000 0.299 60 T C -0.977 173.772 174.700 0.081 0.000 1.052 60 T CA -0.635 61.491 62.100 0.044 0.000 0.996 60 T CB 1.300 70.189 68.868 0.035 0.000 1.070 60 T HN 0.524 nan 8.240 nan 0.000 0.465 61 N N 2.509 121.256 118.700 0.079 0.000 2.462 61 N HA 0.129 4.907 4.740 0.064 0.000 0.242 61 N C 0.241 175.781 175.510 0.049 0.000 1.010 61 N CA -0.585 52.517 53.050 0.088 0.000 0.939 61 N CB 0.648 39.191 38.487 0.093 0.000 1.127 61 N HN 0.632 nan 8.380 nan 0.000 0.509 62 N N 2.979 121.701 118.700 0.036 0.000 2.268 62 N HA 0.166 4.944 4.740 0.064 0.000 0.204 62 N C 1.068 176.469 175.510 -0.182 0.000 1.124 62 N CA 0.267 53.306 53.050 -0.018 0.000 0.838 62 N CB 0.116 38.631 38.487 0.047 0.000 0.994 62 N HN 0.652 nan 8.380 nan 0.000 0.489 63 G N -0.228 108.461 108.800 -0.185 0.000 2.225 63 G HA2 -0.319 3.680 3.960 0.064 0.000 0.254 63 G HA3 -0.319 3.680 3.960 0.064 0.000 0.254 63 G C 0.694 175.321 174.900 -0.455 0.000 0.988 63 G CA 0.594 45.480 45.100 -0.358 0.000 0.625 63 G HN 0.544 nan 8.290 nan 0.000 0.527 64 H N -0.772 118.252 119.070 -0.078 0.000 2.927 64 H HA 0.505 5.100 4.556 0.064 0.000 0.255 64 H C 1.163 176.509 175.328 0.030 0.000 0.974 64 H CA 1.215 57.245 56.048 -0.029 0.000 1.199 64 H CB 1.170 30.892 29.762 -0.066 0.000 1.447 64 H HN 0.541 nan 8.280 nan 0.000 0.467 65 S N -0.275 115.510 115.700 0.141 0.000 2.683 65 S HA 0.367 4.876 4.470 0.064 0.000 0.269 65 S C -1.798 172.947 174.600 0.243 0.000 1.165 65 S CA -0.415 57.870 58.200 0.142 0.000 0.840 65 S CB 1.211 64.445 63.200 0.056 0.000 1.169 65 S HN -0.029 nan 8.310 nan 0.000 0.490 66 V N 3.087 123.213 119.914 0.354 0.000 2.417 66 V HA 0.826 4.985 4.120 0.064 0.000 0.291 66 V C -0.868 175.385 176.094 0.266 0.000 1.024 66 V CA -0.296 62.171 62.300 0.279 0.000 0.861 66 V CB 0.834 32.824 31.823 0.279 0.000 0.985 66 V HN 0.950 nan 8.190 nan 0.000 0.436 67 K N 5.508 126.028 120.400 0.200 0.000 2.328 67 K HA 0.798 5.156 4.320 0.064 0.000 0.246 67 K C -1.671 175.011 176.600 0.135 0.000 0.955 67 K CA -1.016 55.391 56.287 0.199 0.000 0.817 67 K CB 2.441 35.052 32.500 0.185 0.000 1.208 67 K HN 0.554 nan 8.250 nan 0.000 0.432 68 L N 2.016 123.308 121.223 0.115 0.000 2.356 68 L HA 0.442 4.820 4.340 0.064 0.000 0.277 68 L C -1.473 175.433 176.870 0.060 0.000 0.996 68 L CA -0.441 54.443 54.840 0.073 0.000 0.822 68 L CB 1.571 43.654 42.059 0.039 0.000 1.256 68 L HN 0.657 nan 8.230 nan 0.000 0.413 69 N N 4.873 123.624 118.700 0.085 0.000 2.513 69 N HA 0.464 5.243 4.740 0.064 0.000 0.268 69 N C -1.007 174.562 175.510 0.097 0.000 1.180 69 N CA 0.126 53.231 53.050 0.092 0.000 0.948 69 N CB 0.849 39.401 38.487 0.109 0.000 1.083 69 N HN 0.556 nan 8.380 nan 0.000 0.455 70 L N 3.032 124.276 121.223 0.035 0.000 2.342 70 L HA 0.574 4.953 4.340 0.064 0.000 0.271 70 L C -2.068 174.835 176.870 0.055 0.000 1.008 70 L CA -1.918 52.897 54.840 -0.042 0.000 0.818 70 L CB 2.270 44.206 42.059 -0.204 0.000 1.296 70 L HN 0.341 nan 8.230 nan 0.000 0.427 71 P HA 0.083 nan 4.420 nan 0.000 0.278 71 P C 0.287 177.644 177.300 0.095 0.000 1.238 71 P CA -0.452 62.730 63.100 0.136 0.000 0.794 71 P CB 1.432 33.258 31.700 0.209 0.000 0.955 72 S N 0.585 116.368 115.700 0.138 0.000 2.547 72 S HA -0.135 4.373 4.470 0.064 0.000 0.235 72 S C 1.160 175.849 174.600 0.149 0.000 0.980 72 S CA 0.816 59.115 58.200 0.164 0.000 0.941 72 S CB -0.899 62.435 63.200 0.224 0.000 0.763 72 S HN 0.608 nan 8.310 nan 0.000 0.532 73 D N 1.618 122.099 120.400 0.136 0.000 2.347 73 D HA -0.027 4.651 4.640 0.064 0.000 0.215 73 D C 1.193 177.596 176.300 0.172 0.000 0.976 73 D CA 0.194 54.293 54.000 0.165 0.000 0.884 73 D CB -0.293 40.579 40.800 0.119 0.000 0.915 73 D HN 0.681 nan 8.370 nan 0.000 0.526 79 I N 1.426 122.158 120.570 0.271 0.000 2.385 79 I HA 0.179 4.387 4.170 0.064 0.000 0.294 79 I C -0.133 176.018 176.117 0.055 0.000 0.988 79 I CA -0.405 60.907 61.300 0.020 0.000 1.265 79 I CB 1.599 39.496 38.000 -0.173 0.000 1.388 79 I HN 0.399 nan 8.210 nan 0.000 0.480 80 Q N 4.396 124.150 119.800 -0.076 0.000 2.353 80 Q HA 0.800 5.178 4.340 0.064 0.000 0.268 80 Q C -0.524 175.395 176.000 -0.134 0.000 1.045 80 Q CA -0.278 55.497 55.803 -0.046 0.000 0.811 80 Q CB 2.119 30.842 28.738 -0.025 0.000 1.305 80 Q HN 0.886 nan 8.270 nan 0.000 0.447 85 Q N 0.355 120.180 119.800 0.041 0.000 2.061 85 Q HA -0.051 4.328 4.340 0.064 0.000 0.204 85 Q C 0.165 176.168 176.000 0.005 0.000 0.984 85 Q CA 1.824 57.639 55.803 0.020 0.000 0.846 85 Q CB 0.218 28.971 28.738 0.024 0.000 0.902 85 Q HN 0.625 nan 8.270 nan 0.000 0.421 86 S N -0.653 115.070 115.700 0.039 0.000 2.664 86 S HA 0.423 4.932 4.470 0.064 0.000 0.304 86 S C -0.769 173.763 174.600 -0.113 0.000 1.099 86 S CA -0.914 57.218 58.200 -0.113 0.000 1.003 86 S CB 1.700 64.726 63.200 -0.290 0.000 1.092 86 S HN 0.341 nan 8.310 nan 0.000 0.525 87 R N 0.693 121.058 120.500 -0.225 0.000 2.390 87 R HA 0.285 4.664 4.340 0.064 0.000 0.291 87 R C -1.741 174.365 176.300 -0.324 0.000 1.070 87 R CA -0.066 55.925 56.100 -0.182 0.000 1.014 87 R CB 0.257 30.399 30.300 -0.263 0.000 1.007 87 R HN 0.633 nan 8.270 nan 0.000 0.466 88 Y N 1.664 121.893 120.300 -0.119 0.000 2.328 88 Y HA 0.283 4.872 4.550 0.064 0.000 0.336 88 Y C -0.175 175.703 175.900 -0.036 0.000 0.960 88 Y CA -0.409 57.616 58.100 -0.125 0.000 1.134 88 Y CB 2.407 40.803 38.460 -0.107 0.000 1.166 88 Y HN 0.554 nan 8.280 nan 0.000 0.464 89 S N 2.189 117.787 115.700 -0.171 0.000 2.541 89 S HA 0.728 5.236 4.470 0.064 0.000 0.283 89 S C -0.002 174.600 174.600 0.005 0.000 1.196 89 S CA -0.895 57.255 58.200 -0.084 0.000 1.062 89 S CB 1.164 64.161 63.200 -0.338 0.000 1.009 89 S HN 0.779 nan 8.310 nan 0.000 0.502 90 A N 1.549 124.413 122.820 0.074 0.000 2.425 90 A HA 0.475 4.834 4.320 0.064 0.000 0.242 90 A C 1.100 178.692 177.584 0.013 0.000 1.077 90 A CA 0.064 51.967 52.037 -0.222 0.000 0.781 90 A CB 0.249 19.020 19.000 -0.383 0.000 1.020 90 A HN 0.824 nan 8.150 nan 0.000 0.494 91 T N -0.795 113.754 114.554 -0.010 0.000 3.105 91 T HA 0.302 4.690 4.350 0.064 0.000 0.257 91 T C 0.181 174.899 174.700 0.031 0.000 0.949 91 T CA 1.066 63.222 62.100 0.093 0.000 0.959 91 T CB -0.194 68.774 68.868 0.166 0.000 1.205 91 T HN 1.056 nan 8.240 nan 0.000 0.496 92 Q N 0.670 120.464 119.800 -0.011 0.000 2.829 92 Q HA 0.566 4.944 4.340 0.064 0.000 0.296 92 Q C -2.158 173.857 176.000 0.024 0.000 0.893 92 Q CA -1.237 54.582 55.803 0.027 0.000 0.772 92 Q CB 0.994 29.801 28.738 0.114 0.000 1.489 92 Q HN 0.271 nan 8.270 nan 0.000 0.420 93 L N -1.724 119.532 121.223 0.055 0.000 2.393 93 L HA 0.879 5.257 4.340 0.064 0.000 0.260 93 L C -0.763 176.198 176.870 0.153 0.000 1.002 93 L CA -0.356 54.505 54.840 0.036 0.000 0.818 93 L CB 2.119 44.152 42.059 -0.043 0.000 1.369 93 L HN 0.937 nan 8.230 nan 0.000 0.412 94 H N 0.017 119.186 119.070 0.166 0.000 2.902 94 H HA 0.788 5.383 4.556 0.064 0.000 0.297 94 H C -1.872 173.552 175.328 0.161 0.000 1.406 94 H CA -0.960 55.186 56.048 0.163 0.000 1.134 94 H CB 1.386 31.232 29.762 0.141 0.000 1.833 94 H HN 0.656 nan 8.280 nan 0.000 0.527 95 L N 0.416 121.820 121.223 0.302 0.000 2.283 95 L HA 0.494 4.873 4.340 0.064 0.000 0.259 95 L C -0.501 176.392 176.870 0.038 0.000 1.027 95 L CA -0.746 54.257 54.840 0.273 0.000 0.828 95 L CB 2.211 44.583 42.059 0.522 0.000 1.380 95 L HN 0.598 nan 8.230 nan 0.000 0.425 96 H N -0.353 118.909 119.070 0.320 0.000 2.771 96 H HA 0.510 5.104 4.556 0.063 0.000 0.361 96 H C -1.615 173.855 175.328 0.236 0.000 1.108 96 H CA -0.675 55.415 56.048 0.071 0.000 1.201 96 H CB 2.159 31.973 29.762 0.086 0.000 1.681 96 H HN 0.722 nan 8.280 nan 0.000 0.534 97 W N 1.221 122.622 121.300 0.169 0.000 2.961 97 W HA 0.662 5.354 4.660 0.053 0.000 0.368 97 W C -0.302 176.267 176.519 0.082 0.000 1.213 97 W CA -0.968 56.411 57.345 0.058 0.000 1.173 97 W CB 0.257 29.718 29.460 0.002 0.000 1.487 97 W HN 0.651 nan 8.180 nan 0.000 0.585 98 G N 0.694 109.646 108.800 0.254 0.000 3.387 98 G HA2 0.498 4.496 3.960 0.064 0.000 0.195 98 G HA3 0.498 4.496 3.960 0.064 0.000 0.195 98 G C -0.954 174.071 174.900 0.208 0.000 1.853 98 G CA -0.079 45.126 45.100 0.175 0.000 0.879 98 G HN 0.938 nan 8.290 nan 0.000 0.651 99 N N -1.636 117.116 118.700 0.087 0.000 2.708 99 N HA 0.416 5.194 4.740 0.064 0.000 0.257 99 N C -2.648 172.846 175.510 -0.026 0.000 1.373 99 N CA -1.245 51.833 53.050 0.048 0.000 0.843 99 N CB 2.256 40.757 38.487 0.022 0.000 1.503 99 N HN -0.016 nan 8.380 nan 0.000 0.504 100 P HA -0.116 nan 4.420 nan 0.000 0.216 100 P C 0.025 177.288 177.300 -0.061 0.000 1.150 100 P CA 1.198 64.260 63.100 -0.065 0.000 0.843 100 P CB 0.033 31.698 31.700 -0.060 0.000 0.787 101 N N -0.557 118.118 118.700 -0.043 0.000 2.471 101 N HA 0.060 4.839 4.740 0.064 0.000 0.205 101 N C -1.827 173.671 175.510 -0.021 0.000 1.251 101 N CA 0.412 53.444 53.050 -0.030 0.000 0.843 101 N CB -0.336 38.138 38.487 -0.022 0.000 1.044 101 N HN 0.374 nan 8.380 nan 0.000 0.461 102 P HA 0.163 nan 4.420 nan 0.000 0.461 102 P C -1.462 175.366 177.300 -0.786 0.000 0.995 102 P CA -0.119 62.693 63.100 -0.481 0.000 1.388 102 P CB 0.042 31.513 31.700 -0.382 0.000 2.566 103 H N 0.478 119.483 119.070 -0.108 0.000 2.488 103 H HA 0.410 5.004 4.556 0.065 0.000 0.237 103 H C 0.758 175.831 175.328 -0.425 0.000 1.395 103 H CA -0.384 55.560 56.048 -0.174 0.000 1.491 103 H CB 1.207 30.870 29.762 -0.166 0.000 1.567 103 H HN 0.294 nan 8.280 nan 0.000 0.508 104 G N 1.454 110.063 108.800 -0.318 0.000 3.899 104 G HA2 0.051 4.050 3.960 0.064 0.000 0.293 104 G HA3 0.051 4.050 3.960 0.064 0.000 0.293 104 G C 0.574 175.169 174.900 -0.508 0.000 1.054 104 G CA -0.219 44.420 45.100 -0.769 0.000 0.846 104 G HN 0.409 nan 8.290 nan 0.000 0.525 105 S N -0.823 114.793 115.700 -0.139 0.000 2.608 105 S HA 0.283 4.792 4.470 0.064 0.000 0.261 105 S C 0.816 175.430 174.600 0.023 0.000 1.314 105 S CA -0.244 57.994 58.200 0.063 0.000 0.992 105 S CB 1.826 65.159 63.200 0.222 0.000 0.935 105 S HN 0.269 nan 8.310 nan 0.000 0.564 106 E N 0.467 120.707 120.200 0.067 0.000 2.079 106 E HA 0.031 4.420 4.350 0.064 0.000 0.191 106 E C -0.015 176.502 176.600 -0.139 0.000 0.961 106 E CA 0.596 57.003 56.400 0.012 0.000 0.823 106 E CB -0.214 29.434 29.700 -0.086 0.000 0.789 106 E HN 0.755 nan 8.360 nan 0.000 0.459 107 H N 0.567 119.593 119.070 -0.073 0.000 2.551 107 H HA 0.155 4.750 4.556 0.065 0.000 0.358 107 H C 0.136 175.361 175.328 -0.172 0.000 1.151 107 H CA 0.336 56.285 56.048 -0.165 0.000 1.374 107 H CB 1.037 30.689 29.762 -0.184 0.000 1.473 107 H HN 0.017 nan 8.280 nan 0.000 0.574 108 T N -1.042 113.445 114.554 -0.111 0.000 2.924 108 T HA 0.645 5.034 4.350 0.064 0.000 0.291 108 T C -0.854 173.824 174.700 -0.036 0.000 1.045 108 T CA -0.979 61.041 62.100 -0.132 0.000 1.015 108 T CB 1.253 69.912 68.868 -0.348 0.000 1.103 108 T HN 0.275 nan 8.240 nan 0.000 0.496 109 V N 1.901 121.862 119.914 0.078 0.000 2.443 109 V HA 0.494 4.653 4.120 0.064 0.000 0.293 109 V C 0.252 176.384 176.094 0.063 0.000 1.021 109 V CA -0.706 61.643 62.300 0.082 0.000 0.848 109 V CB 0.959 32.937 31.823 0.258 0.000 0.998 109 V HN 1.221 nan 8.190 nan 0.000 0.424 110 S N 3.982 119.716 115.700 0.056 0.000 3.614 110 S HA -0.204 4.305 4.470 0.064 0.000 0.360 110 S C 1.466 176.051 174.600 -0.026 0.000 1.023 110 S CA 1.450 59.678 58.200 0.046 0.000 1.114 110 S CB -1.275 61.963 63.200 0.064 0.000 0.907 110 S HN 2.217 nan 8.310 nan 0.000 0.470 111 G N -0.670 108.088 108.800 -0.070 0.000 2.184 111 G HA2 -0.311 3.687 3.960 0.064 0.000 0.264 111 G HA3 -0.311 3.687 3.960 0.064 0.000 0.264 111 G C -0.225 174.611 174.900 -0.107 0.000 0.975 111 G CA 0.529 45.566 45.100 -0.105 0.000 0.642 111 G HN 0.624 nan 8.290 nan 0.000 0.536 112 Q N 0.921 120.657 119.800 -0.106 0.000 2.278 112 Q HA 0.425 4.804 4.340 0.064 0.000 0.257 112 Q C 0.132 176.031 176.000 -0.167 0.000 0.928 112 Q CA -0.373 55.338 55.803 -0.153 0.000 0.932 112 Q CB 0.936 29.542 28.738 -0.219 0.000 1.221 112 Q HN 0.590 nan 8.270 nan 0.000 0.434 113 H N 1.498 120.475 119.070 -0.156 0.000 2.547 113 H HA 0.325 4.921 4.556 0.067 0.000 0.362 113 H C -0.423 174.817 175.328 -0.147 0.000 1.181 113 H CA 0.207 56.218 56.048 -0.061 0.000 1.376 113 H CB 0.724 30.433 29.762 -0.088 0.000 1.488 113 H HN 0.382 nan 8.280 nan 0.000 0.583 114 F N -1.084 118.940 119.950 0.123 0.000 2.572 114 F HA 0.312 4.876 4.527 0.063 0.000 0.342 114 F C 1.475 177.329 175.800 0.091 0.000 1.064 114 F CA -0.362 57.699 58.000 0.103 0.000 1.008 114 F CB 0.786 39.828 39.000 0.069 0.000 1.303 114 F HN 0.597 nan 8.300 nan 0.000 0.492 115 A N 0.804 123.758 122.820 0.223 0.000 1.908 115 A HA 0.344 4.702 4.320 0.064 0.000 0.218 115 A C 0.814 178.454 177.584 0.094 0.000 1.181 115 A CA 1.945 54.027 52.037 0.074 0.000 0.627 115 A CB -0.626 18.390 19.000 0.026 0.000 0.818 115 A HN 0.864 nan 8.150 nan 0.000 0.445 116 A N -2.130 120.785 122.820 0.158 0.000 2.557 116 A HA 0.692 5.050 4.320 0.064 0.000 0.292 116 A C -0.945 176.752 177.584 0.189 0.000 1.139 116 A CA -0.038 52.114 52.037 0.192 0.000 0.665 116 A CB 0.835 19.967 19.000 0.220 0.000 1.285 116 A HN 0.296 nan 8.150 nan 0.000 0.433 117 E N -0.470 119.858 120.200 0.212 0.000 2.321 117 E HA 0.521 4.910 4.350 0.064 0.000 0.278 117 E C -2.180 174.498 176.600 0.130 0.000 0.902 117 E CA -0.575 55.920 56.400 0.158 0.000 0.758 117 E CB 1.891 31.668 29.700 0.128 0.000 1.213 117 E HN 0.762 nan 8.360 nan 0.000 0.426 118 L N 4.172 125.490 121.223 0.159 0.000 2.317 118 L HA 0.498 4.877 4.340 0.064 0.000 0.281 118 L C -1.516 175.466 176.870 0.187 0.000 1.024 118 L CA -0.141 54.797 54.840 0.162 0.000 0.810 118 L CB 1.223 43.453 42.059 0.285 0.000 1.240 118 L HN 0.655 nan 8.230 nan 0.000 0.427 119 H N 5.435 124.536 119.070 0.051 0.000 2.547 119 H HA 0.519 5.114 4.556 0.065 0.000 0.342 119 H C -0.869 174.409 175.328 -0.083 0.000 1.048 119 H CA -0.777 55.276 56.048 0.008 0.000 1.204 119 H CB 1.704 31.420 29.762 -0.077 0.000 1.493 119 H HN 0.507 nan 8.280 nan 0.000 0.511 120 I N 4.651 125.325 120.570 0.174 0.000 2.359 120 I HA 0.160 4.369 4.170 0.064 0.000 0.284 120 I C -0.321 175.845 176.117 0.082 0.000 1.018 120 I CA -0.774 60.575 61.300 0.083 0.000 1.173 120 I CB 1.204 39.305 38.000 0.169 0.000 1.326 120 I HN 0.256 nan 8.210 nan 0.000 0.462 121 V N 5.914 125.821 119.914 -0.011 0.000 2.546 121 V HA 0.279 4.437 4.120 0.064 0.000 0.284 121 V C -0.324 175.710 176.094 -0.099 0.000 1.050 121 V CA -0.281 62.033 62.300 0.024 0.000 0.981 121 V CB 0.730 32.614 31.823 0.101 0.000 0.990 121 V HN 0.608 nan 8.190 nan 0.000 0.474 122 H N 2.648 121.763 119.070 0.075 0.000 2.865 122 H HA 0.703 5.298 4.556 0.064 0.000 0.372 122 H C -0.875 174.605 175.328 0.253 0.000 1.173 122 H CA -0.647 55.487 56.048 0.144 0.000 1.147 122 H CB 1.743 31.580 29.762 0.125 0.000 1.805 122 H HN 0.706 nan 8.280 nan 0.000 0.553 123 Y N -1.191 119.301 120.300 0.320 0.000 2.570 123 Y HA 0.441 5.030 4.550 0.064 0.000 0.345 123 Y C -0.244 175.744 175.900 0.147 0.000 1.014 123 Y CA -1.392 56.862 58.100 0.256 0.000 1.063 123 Y CB 1.125 39.670 38.460 0.142 0.000 1.272 123 Y HN 0.490 nan 8.280 nan 0.000 0.477 124 N N 1.747 120.484 118.700 0.063 0.000 2.406 124 N HA -0.008 4.771 4.740 0.064 0.000 0.269 124 N C 0.487 175.892 175.510 -0.175 0.000 1.210 124 N CA 0.640 53.408 53.050 -0.469 0.000 0.966 124 N CB 0.685 38.971 38.487 -0.335 0.000 1.293 124 N HN 0.832 nan 8.380 nan 0.000 0.491 125 S N 1.636 117.108 115.700 -0.381 0.000 2.522 125 S HA -0.002 4.506 4.470 0.064 0.000 0.227 125 S C 0.922 175.426 174.600 -0.160 0.000 0.986 125 S CA 0.218 58.318 58.200 -0.166 0.000 0.929 125 S CB 0.362 63.386 63.200 -0.294 0.000 0.769 125 S HN 0.388 nan 8.310 nan 0.000 0.529 126 D N 1.847 122.084 120.400 -0.271 0.000 2.162 126 D HA 0.144 4.823 4.640 0.064 0.000 0.203 126 D C 1.790 177.927 176.300 -0.270 0.000 0.967 126 D CA 0.790 54.646 54.000 -0.241 0.000 0.840 126 D CB -0.088 40.559 40.800 -0.255 0.000 0.972 126 D HN 0.383 nan 8.370 nan 0.000 0.482 127 L N -1.224 119.747 121.223 -0.420 0.000 2.298 127 L HA 0.076 4.455 4.340 0.064 0.000 0.209 127 L C 0.137 176.526 176.870 -0.802 0.000 1.084 127 L CA 0.407 54.826 54.840 -0.702 0.000 0.816 127 L CB 0.160 41.555 42.059 -1.106 0.000 0.967 127 L HN -0.043 nan 8.230 nan 0.000 0.460 128 Y N -1.137 119.175 120.300 0.019 0.000 2.524 128 Y HA 0.311 4.899 4.550 0.065 0.000 0.344 128 Y C -1.583 174.378 175.900 0.102 0.000 1.012 128 Y CA -2.095 56.039 58.100 0.055 0.000 1.068 128 Y CB 0.807 39.308 38.460 0.068 0.000 1.249 128 Y HN -0.264 nan 8.280 nan 0.000 0.468 129 P HA -0.063 nan 4.420 nan 0.000 0.222 129 P C -0.789 176.544 177.300 0.055 0.000 1.153 129 P CA 1.415 64.587 63.100 0.120 0.000 0.798 129 P CB 0.542 32.281 31.700 0.066 0.000 0.796 130 D N -3.481 116.852 120.400 -0.111 0.000 2.671 130 D HA 0.419 5.098 4.640 0.064 0.000 0.273 130 D C 0.693 176.513 176.300 -0.801 0.000 1.264 130 D CA -0.556 53.097 54.000 -0.578 0.000 0.788 130 D CB 0.020 40.643 40.800 -0.295 0.000 1.324 130 D HN -0.135 nan 8.370 nan 0.000 0.424 131 A N 0.238 122.420 122.820 -1.063 0.000 1.908 131 A HA -0.149 4.210 4.320 0.064 0.000 0.218 131 A C 2.106 179.556 177.584 -0.223 0.000 1.181 131 A CA 2.470 54.195 52.037 -0.519 0.000 0.627 131 A CB -1.071 17.766 19.000 -0.272 0.000 0.818 131 A HN 0.497 nan 8.150 nan 0.000 0.445 132 S N -1.019 114.564 115.700 -0.195 0.000 2.370 132 S HA -0.155 4.353 4.470 0.064 0.000 0.226 132 S C 2.040 176.566 174.600 -0.124 0.000 1.033 132 S CA 2.289 60.418 58.200 -0.118 0.000 1.011 132 S CB -0.598 62.548 63.200 -0.089 0.000 0.852 132 S HN 0.628 nan 8.310 nan 0.000 0.457 133 T N 1.652 116.122 114.554 -0.139 0.000 2.821 133 T HA 0.129 4.517 4.350 0.064 0.000 0.267 133 T C 2.023 176.553 174.700 -0.283 0.000 1.046 133 T CA 1.155 63.168 62.100 -0.145 0.000 1.139 133 T CB -0.514 68.311 68.868 -0.072 0.000 0.871 133 T HN 0.507 nan 8.240 nan 0.000 0.454 134 A N 1.215 123.871 122.820 -0.273 0.000 1.968 134 A HA 0.015 4.373 4.320 0.064 0.000 0.217 134 A C 2.544 179.966 177.584 -0.270 0.000 1.169 134 A CA 1.362 53.147 52.037 -0.420 0.000 0.638 134 A CB -0.750 18.279 19.000 0.049 0.000 0.812 134 A HN 0.394 nan 8.150 nan 0.000 0.446 135 S N 1.444 117.058 115.700 -0.144 0.000 2.389 135 S HA -0.201 4.307 4.470 0.064 0.000 0.231 135 S C 1.503 176.051 174.600 -0.088 0.000 1.052 135 S CA 1.684 59.834 58.200 -0.084 0.000 1.053 135 S CB -0.413 62.748 63.200 -0.065 0.000 0.886 135 S HN 0.938 nan 8.310 nan 0.000 0.456 136 N N 0.539 119.166 118.700 -0.121 0.000 2.275 136 N HA 0.149 4.927 4.740 0.064 0.000 0.236 136 N C -0.537 174.909 175.510 -0.107 0.000 1.154 136 N CA -0.154 52.845 53.050 -0.085 0.000 0.866 136 N CB 0.244 38.693 38.487 -0.062 0.000 1.093 136 N HN 0.266 nan 8.380 nan 0.000 0.515 137 K N -0.286 120.004 120.400 -0.183 0.000 2.340 137 K HA 0.299 4.657 4.320 0.064 0.000 0.244 137 K C -0.467 176.116 176.600 -0.028 0.000 0.973 137 K CA -0.860 55.321 56.287 -0.176 0.000 0.828 137 K CB 1.918 34.126 32.500 -0.488 0.000 1.226 137 K HN -0.028 nan 8.250 nan 0.000 0.437 138 S N 2.243 117.995 115.700 0.086 0.000 2.575 138 S HA -0.073 4.435 4.470 0.064 0.000 0.295 138 S C 0.059 174.799 174.600 0.233 0.000 1.267 138 S CA 0.561 58.846 58.200 0.143 0.000 1.074 138 S CB -0.127 63.153 63.200 0.132 0.000 0.829 138 S HN 0.644 nan 8.310 nan 0.000 0.497 139 E N 1.777 122.090 120.200 0.188 0.000 2.722 139 E HA -0.205 4.183 4.350 0.064 0.000 0.265 139 E C 0.904 177.716 176.600 0.354 0.000 1.081 139 E CA 1.010 57.553 56.400 0.237 0.000 0.781 139 E CB -2.106 27.710 29.700 0.193 0.000 1.372 139 E HN 0.820 nan 8.360 nan 0.000 0.423 140 G N -0.417 108.559 108.800 0.295 0.000 2.421 140 G HA2 0.172 4.171 3.960 0.064 0.000 0.217 140 G HA3 0.172 4.171 3.960 0.064 0.000 0.217 140 G C 0.832 175.932 174.900 0.332 0.000 1.143 140 G CA 0.498 45.775 45.100 0.294 0.000 0.784 140 G HN 0.179 nan 8.290 nan 0.000 0.541 141 L N -0.652 120.719 121.223 0.247 0.000 2.333 141 L HA 0.776 5.155 4.340 0.064 0.000 0.263 141 L C -0.676 176.163 176.870 -0.051 0.000 1.014 141 L CA -1.177 53.770 54.840 0.179 0.000 0.820 141 L CB 2.544 44.617 42.059 0.023 0.000 1.352 141 L HN 0.021 nan 8.230 nan 0.000 0.421 142 A N 1.555 124.270 122.820 -0.174 0.000 2.402 142 A HA 0.773 5.132 4.320 0.064 0.000 0.291 142 A C -1.320 176.059 177.584 -0.340 0.000 1.051 142 A CA -0.434 51.297 52.037 -0.510 0.000 0.716 142 A CB 1.657 20.048 19.000 -1.016 0.000 1.223 142 A HN 0.328 nan 8.150 nan 0.000 0.425 143 V N 3.392 122.967 119.914 -0.565 0.000 2.555 143 V HA 0.475 4.634 4.120 0.064 0.000 0.302 143 V C -0.291 175.626 176.094 -0.295 0.000 1.038 143 V CA -0.468 61.549 62.300 -0.472 0.000 0.887 143 V CB 1.685 32.874 31.823 -1.056 0.000 0.991 143 V HN 0.786 nan 8.190 nan 0.000 0.434 144 L N 4.052 125.271 121.223 -0.005 0.000 2.282 144 L HA 0.806 5.184 4.340 0.064 0.000 0.288 144 L C 0.271 177.290 176.870 0.248 0.000 1.033 144 L CA -0.388 54.490 54.840 0.064 0.000 0.807 144 L CB 1.556 43.771 42.059 0.261 0.000 1.209 144 L HN 0.754 nan 8.230 nan 0.000 0.423 145 A N 4.012 126.981 122.820 0.248 0.000 2.318 145 A HA 0.744 5.103 4.320 0.064 0.000 0.317 145 A C -0.713 177.094 177.584 0.372 0.000 1.159 145 A CA -0.476 51.833 52.037 0.454 0.000 0.799 145 A CB 1.467 20.754 19.000 0.478 0.000 1.194 145 A HN 0.413 nan 8.150 nan 0.000 0.479 146 V N 4.255 124.396 119.914 0.379 0.000 2.409 146 V HA 0.302 4.460 4.120 0.064 0.000 0.291 146 V C -0.080 176.112 176.094 0.164 0.000 1.020 146 V CA -0.326 62.163 62.300 0.315 0.000 0.848 146 V CB 1.217 33.226 31.823 0.310 0.000 0.990 146 V HN 0.803 nan 8.190 nan 0.000 0.430 147 L N 5.956 127.190 121.223 0.019 0.000 2.380 147 L HA 0.500 4.878 4.340 0.064 0.000 0.273 147 L C -0.367 176.453 176.870 -0.083 0.000 1.138 147 L CA 0.066 54.805 54.840 -0.169 0.000 0.832 147 L CB 0.764 42.386 42.059 -0.728 0.000 1.124 147 L HN 0.467 nan 8.230 nan 0.000 0.454 148 I N 2.877 123.465 120.570 0.029 0.000 2.465 148 I HA 0.325 4.533 4.170 0.064 0.000 0.291 148 I C -0.259 175.955 176.117 0.163 0.000 1.014 148 I CA -0.429 60.894 61.300 0.040 0.000 1.093 148 I CB 1.858 39.856 38.000 -0.004 0.000 1.267 148 I HN 0.692 nan 8.210 nan 0.000 0.431 149 E N 6.328 126.609 120.200 0.134 0.000 2.336 149 E HA 0.497 4.885 4.350 0.064 0.000 0.267 149 E C -0.955 175.674 176.600 0.047 0.000 0.906 149 E CA -1.080 55.413 56.400 0.155 0.000 0.781 149 E CB 2.278 32.120 29.700 0.237 0.000 1.261 149 E HN 0.330 nan 8.360 nan 0.000 0.436 150 M N 1.903 121.520 119.600 0.029 0.000 2.228 150 M HA 0.396 4.914 4.480 0.064 0.000 0.351 150 M C -0.177 176.130 176.300 0.012 0.000 1.233 150 M CA 0.692 55.992 55.300 0.001 0.000 1.129 150 M CB 0.298 32.889 32.600 -0.014 0.000 1.604 150 M HN 0.954 nan 8.290 nan 0.000 0.457 151 G N 2.974 111.779 108.800 0.009 0.000 2.704 151 G HA2 0.238 4.237 3.960 0.064 0.000 0.118 151 G HA3 0.238 4.237 3.960 0.064 0.000 0.118 151 G C -1.129 173.791 174.900 0.033 0.000 1.197 151 G CA 0.085 45.196 45.100 0.019 0.000 1.152 151 G HN 0.804 nan 8.290 nan 0.000 0.571 152 S N -0.132 115.590 115.700 0.037 0.000 2.592 152 S HA 0.559 5.068 4.470 0.064 0.000 0.271 152 S C -0.017 174.642 174.600 0.098 0.000 1.326 152 S CA -0.404 57.840 58.200 0.073 0.000 1.024 152 S CB 1.145 64.383 63.200 0.064 0.000 0.921 152 S HN 1.074 nan 8.310 nan 0.000 0.527 153 F N 2.513 122.467 119.950 0.007 0.000 2.629 153 F HA 0.198 4.762 4.527 0.063 0.000 0.369 153 F C 0.601 176.417 175.800 0.026 0.000 1.125 153 F CA 0.246 58.257 58.000 0.018 0.000 1.330 153 F CB 0.280 39.288 39.000 0.014 0.000 1.071 153 F HN 0.729 nan 8.300 nan 0.000 0.595 154 N N 7.588 125.817 118.700 -0.785 0.000 2.564 154 N HA 0.299 5.078 4.740 0.064 0.000 0.248 154 N C -2.258 172.801 175.510 -0.752 0.000 0.986 154 N CA -1.995 50.748 53.050 -0.513 0.000 0.921 154 N CB 1.720 40.059 38.487 -0.248 0.000 1.136 154 N HN 0.252 nan 8.380 nan 0.000 0.509 155 P HA -0.045 nan 4.420 nan 0.000 0.216 155 P C 1.091 178.255 177.300 -0.226 0.000 1.150 155 P CA 1.067 64.043 63.100 -0.206 0.000 0.837 155 P CB 0.524 32.248 31.700 0.040 0.000 0.786 156 S N -1.743 113.837 115.700 -0.200 0.000 2.355 156 S HA -0.159 4.350 4.470 0.064 0.000 0.222 156 S C 1.731 176.068 174.600 -0.439 0.000 1.031 156 S CA 1.161 59.198 58.200 -0.271 0.000 0.993 156 S CB -1.220 61.901 63.200 -0.133 0.000 0.859 156 S HN 0.172 nan 8.310 nan 0.000 0.453 157 Y N 1.533 121.567 120.300 -0.443 0.000 2.421 157 Y HA -0.058 4.530 4.550 0.063 0.000 0.292 157 Y C 2.126 177.533 175.900 -0.822 0.000 1.136 157 Y CA 0.756 58.459 58.100 -0.661 0.000 1.255 157 Y CB -0.318 37.752 38.460 -0.650 0.000 0.991 157 Y HN 0.204 nan 8.280 nan 0.000 0.552 158 D N -0.347 119.824 120.400 -0.381 0.000 2.312 158 D HA -0.091 4.587 4.640 0.064 0.000 0.211 158 D C 1.577 177.765 176.300 -0.187 0.000 0.964 158 D CA 0.779 54.676 54.000 -0.171 0.000 0.877 158 D CB 0.022 40.811 40.800 -0.018 0.000 0.924 158 D HN 0.192 nan 8.370 nan 0.000 0.515 159 K N -0.542 119.618 120.400 -0.400 0.000 2.442 159 K HA -0.009 4.350 4.320 0.064 0.000 0.198 159 K C 1.413 177.878 176.600 -0.225 0.000 1.042 159 K CA 0.572 56.587 56.287 -0.454 0.000 0.958 159 K CB 0.403 32.227 32.500 -1.126 0.000 0.766 159 K HN 0.311 nan 8.250 nan 0.000 0.474 160 I N -1.126 119.297 120.570 -0.244 0.000 3.136 160 I HA -0.072 4.136 4.170 0.064 0.000 0.262 160 I C 1.268 177.487 176.117 0.170 0.000 1.132 160 I CA 0.160 61.446 61.300 -0.023 0.000 1.450 160 I CB 0.017 37.922 38.000 -0.160 0.000 1.315 160 I HN -0.058 nan 8.210 nan 0.000 0.460 161 F N 1.866 121.847 119.950 0.053 0.000 2.202 161 F HA -0.199 4.369 4.527 0.068 0.000 0.301 161 F C 2.915 178.733 175.800 0.030 0.000 1.082 161 F CA 1.229 59.245 58.000 0.028 0.000 1.313 161 F CB -1.557 37.440 39.000 -0.005 0.000 1.024 161 F HN 0.146 nan 8.300 nan 0.000 0.495 162 S N -1.314 114.495 115.700 0.183 0.000 2.500 162 S HA -0.161 4.347 4.470 0.064 0.000 0.239 162 S C 1.452 176.019 174.600 -0.054 0.000 0.989 162 S CA 1.116 59.329 58.200 0.021 0.000 0.951 162 S CB -0.834 62.310 63.200 -0.093 0.000 0.759 162 S HN 0.518 nan 8.310 nan 0.000 0.523 163 H N 0.330 119.508 119.070 0.180 0.000 2.586 163 H HA 0.360 4.954 4.556 0.063 0.000 0.273 163 H C 1.638 177.105 175.328 0.232 0.000 0.997 163 H CA 0.055 56.256 56.048 0.255 0.000 1.177 163 H CB 0.108 29.968 29.762 0.162 0.000 1.471 163 H HN 0.369 nan 8.280 nan 0.000 0.538 164 L N 0.597 121.964 121.223 0.239 0.000 2.043 164 L HA -0.262 4.117 4.340 0.064 0.000 0.212 164 L C 2.626 179.537 176.870 0.070 0.000 1.075 164 L CA 1.538 56.458 54.840 0.134 0.000 0.752 164 L CB -0.395 41.689 42.059 0.041 0.000 0.891 164 L HN 0.268 nan 8.230 nan 0.000 0.432 165 Q N -0.889 118.919 119.800 0.013 0.000 2.291 165 Q HA -0.204 4.175 4.340 0.064 0.000 0.206 165 Q C 2.045 178.005 176.000 -0.067 0.000 0.976 165 Q CA 1.015 56.775 55.803 -0.071 0.000 0.875 165 Q CB 0.086 28.742 28.738 -0.136 0.000 0.927 165 Q HN 0.571 nan 8.270 nan 0.000 0.450 166 H N -1.126 117.991 119.070 0.078 0.000 2.524 166 H HA -0.026 4.569 4.556 0.065 0.000 0.282 166 H C 1.109 176.487 175.328 0.084 0.000 1.016 166 H CA 1.385 57.491 56.048 0.096 0.000 1.270 166 H CB 0.591 30.435 29.762 0.137 0.000 1.394 166 H HN 0.241 nan 8.280 nan 0.000 0.568 167 V N -1.545 118.471 119.914 0.169 0.000 2.909 167 V HA 0.217 4.376 4.120 0.064 0.000 0.362 167 V C 1.530 177.658 176.094 0.057 0.000 1.356 167 V CA -0.487 61.886 62.300 0.122 0.000 1.195 167 V CB 0.674 32.568 31.823 0.119 0.000 1.256 167 V HN -0.015 nan 8.190 nan 0.000 0.567 168 K N 0.831 121.214 120.400 -0.028 0.000 2.113 168 K HA -0.085 4.273 4.320 0.064 0.000 0.208 168 K C 0.037 176.431 176.600 -0.343 0.000 1.047 168 K CA 1.637 57.778 56.287 -0.243 0.000 0.928 168 K CB -0.081 32.128 32.500 -0.485 0.000 0.716 168 K HN 0.661 nan 8.250 nan 0.000 0.446 169 Y N 0.583 120.955 120.300 0.120 0.000 2.528 169 Y HA 0.250 4.832 4.550 0.052 0.000 0.335 169 Y C -0.141 175.799 175.900 0.067 0.000 1.093 169 Y CA -1.212 56.944 58.100 0.093 0.000 1.134 169 Y CB 0.928 39.411 38.460 0.038 0.000 1.253 169 Y HN -0.193 nan 8.280 nan 0.000 0.478 170 K N 0.762 121.260 120.400 0.163 0.000 2.511 170 K HA 0.212 4.571 4.320 0.064 0.000 0.280 170 K C 1.000 177.676 176.600 0.127 0.000 1.008 170 K CA 1.416 57.703 56.287 0.000 0.000 1.050 170 K CB -0.300 32.011 32.500 -0.315 0.000 0.889 170 K HN 0.989 nan 8.250 nan 0.000 0.484 171 G N 2.474 111.336 108.800 0.103 0.000 2.241 171 G HA2 -0.287 3.711 3.960 0.064 0.000 0.244 171 G HA3 -0.287 3.711 3.960 0.064 0.000 0.244 171 G C -0.130 174.836 174.900 0.110 0.000 0.998 171 G CA 0.112 45.297 45.100 0.141 0.000 0.621 171 G HN 0.659 nan 8.290 nan 0.000 0.519 172 Q N 0.850 120.727 119.800 0.128 0.000 2.373 172 Q HA 0.528 4.907 4.340 0.064 0.000 0.255 172 Q C -0.056 175.978 176.000 0.058 0.000 0.980 172 Q CA 0.459 56.326 55.803 0.107 0.000 0.882 172 Q CB 0.730 29.562 28.738 0.157 0.000 1.249 172 Q HN 0.639 nan 8.270 nan 0.000 0.438 173 E N -0.107 120.100 120.200 0.012 0.000 2.343 173 E HA 0.780 5.169 4.350 0.064 0.000 0.270 173 E C -1.465 175.060 176.600 -0.125 0.000 0.895 173 E CA -0.795 55.560 56.400 -0.075 0.000 0.767 173 E CB 2.111 31.724 29.700 -0.144 0.000 1.248 173 E HN 0.629 nan 8.360 nan 0.000 0.440 174 A N 1.344 124.032 122.820 -0.221 0.000 2.609 174 A HA 0.721 5.080 4.320 0.064 0.000 0.291 174 A C -1.826 175.516 177.584 -0.405 0.000 1.096 174 A CA -0.700 51.193 52.037 -0.240 0.000 0.684 174 A CB 0.857 19.837 19.000 -0.032 0.000 1.282 174 A HN 0.474 nan 8.150 nan 0.000 0.412 175 F N 0.335 120.233 119.950 -0.087 0.000 2.443 175 F HA 0.586 5.153 4.527 0.066 0.000 0.335 175 F C 0.058 175.727 175.800 -0.218 0.000 1.104 175 F CA -0.528 57.412 58.000 -0.101 0.000 1.013 175 F CB 2.278 41.236 39.000 -0.071 0.000 1.136 175 F HN 0.260 nan 8.300 nan 0.000 0.470 176 V N 4.272 124.200 119.914 0.024 0.000 2.444 176 V HA 0.353 4.512 4.120 0.064 0.000 0.294 176 V C -2.328 173.869 176.094 0.171 0.000 1.022 176 V CA -2.286 59.924 62.300 -0.149 0.000 0.850 176 V CB 1.672 33.401 31.823 -0.157 0.000 0.992 176 V HN 0.505 nan 8.190 nan 0.000 0.426 177 P HA 0.124 nan 4.420 nan 0.000 0.266 177 P C 0.468 177.987 177.300 0.365 0.000 1.195 177 P CA 0.338 63.584 63.100 0.244 0.000 0.768 177 P CB 0.520 32.333 31.700 0.188 0.000 0.838 178 G N 2.489 111.545 108.800 0.428 0.000 2.432 178 G HA2 0.411 4.410 3.960 0.064 0.000 0.239 178 G HA3 0.411 4.410 3.960 0.064 0.000 0.239 178 G C -0.669 174.353 174.900 0.204 0.000 1.291 178 G CA -0.080 45.190 45.100 0.283 0.000 0.863 178 G HN 0.513 nan 8.290 nan 0.000 0.560 179 F N -0.200 119.693 119.950 -0.093 0.000 2.715 179 F HA 0.561 5.126 4.527 0.063 0.000 0.318 179 F C -0.550 175.178 175.800 -0.119 0.000 1.141 179 F CA -1.918 56.036 58.000 -0.077 0.000 0.950 179 F CB 1.414 40.371 39.000 -0.071 0.000 1.374 179 F HN 0.345 nan 8.300 nan 0.000 0.477 180 N N 2.230 120.963 118.700 0.055 0.000 2.400 180 N HA 0.128 4.907 4.740 0.064 0.000 0.267 180 N C 0.925 176.357 175.510 -0.130 0.000 1.208 180 N CA -0.164 52.854 53.050 -0.053 0.000 0.951 180 N CB 0.189 38.703 38.487 0.046 0.000 1.227 180 N HN 0.679 nan 8.380 nan 0.000 0.488 181 I N 2.151 122.493 120.570 -0.380 0.000 2.530 181 I HA -0.205 4.003 4.170 0.064 0.000 0.257 181 I C 1.873 177.963 176.117 -0.045 0.000 1.179 181 I CA 0.885 61.969 61.300 -0.361 0.000 1.440 181 I CB -0.867 36.822 38.000 -0.518 0.000 1.087 181 I HN 0.677 nan 8.210 nan 0.000 0.440 182 E N 1.240 121.471 120.200 0.051 0.000 2.265 182 E HA -0.215 4.173 4.350 0.064 0.000 0.196 182 E C 1.809 178.346 176.600 -0.105 0.000 0.996 182 E CA 0.788 57.143 56.400 -0.075 0.000 0.832 182 E CB 0.073 29.717 29.700 -0.092 0.000 0.756 182 E HN 0.483 nan 8.360 nan 0.000 0.491 183 E N -0.139 120.042 120.200 -0.031 0.000 2.333 183 E HA -0.135 4.253 4.350 0.064 0.000 0.198 183 E C 1.586 178.158 176.600 -0.047 0.000 1.007 183 E CA 0.490 56.880 56.400 -0.016 0.000 0.845 183 E CB 0.096 29.825 29.700 0.048 0.000 0.766 183 E HN 0.399 nan 8.360 nan 0.000 0.507 184 L N 0.599 121.758 121.223 -0.107 0.000 2.509 184 L HA 0.103 4.482 4.340 0.064 0.000 0.222 184 L C 0.755 177.621 176.870 -0.008 0.000 1.123 184 L CA -0.058 54.670 54.840 -0.186 0.000 0.856 184 L CB -0.023 41.802 42.059 -0.391 0.000 0.985 184 L HN 0.050 nan 8.230 nan 0.000 0.456 185 L N 0.860 121.999 121.223 -0.141 0.000 2.418 185 L HA 0.210 4.588 4.340 0.064 0.000 0.265 185 L C -1.265 175.477 176.870 -0.213 0.000 1.143 185 L CA -1.517 53.152 54.840 -0.285 0.000 0.809 185 L CB 0.368 42.065 42.059 -0.603 0.000 1.124 185 L HN -0.150 nan 8.230 nan 0.000 0.456 186 P HA 0.005 nan 4.420 nan 0.000 0.258 186 P C -0.356 176.848 177.300 -0.160 0.000 1.251 186 P CA -0.114 62.901 63.100 -0.143 0.000 0.694 186 P CB 0.102 31.752 31.700 -0.084 0.000 1.439 187 R N 0.449 120.934 120.500 -0.025 0.000 2.053 187 R HA -0.128 4.250 4.340 0.064 0.000 0.197 187 R C 1.188 177.527 176.300 0.066 0.000 0.634 187 R CA 0.691 56.801 56.100 0.015 0.000 0.415 187 R CB -1.941 28.359 30.300 0.000 0.000 1.415 187 R HN 0.535 nan 8.270 nan 0.000 0.550 188 T N -3.410 111.167 114.554 0.037 0.000 3.025 188 T HA -0.110 4.278 4.350 0.064 0.000 0.270 188 T C 1.882 176.866 174.700 0.472 0.000 1.126 188 T CA 0.900 63.065 62.100 0.109 0.000 1.105 188 T CB 0.092 68.932 68.868 -0.047 0.000 0.884 188 T HN 0.496 nan 8.240 nan 0.000 0.522 189 A N 1.297 124.304 122.820 0.312 0.000 2.121 189 A HA 0.072 4.430 4.320 0.064 0.000 0.218 189 A C 1.102 178.850 177.584 0.274 0.000 1.154 189 A CA 0.407 52.634 52.037 0.318 0.000 0.679 189 A CB -0.256 18.843 19.000 0.166 0.000 0.795 189 A HN 0.679 nan 8.150 nan 0.000 0.458 190 E N -0.302 120.061 120.200 0.272 0.000 2.115 190 E HA 0.504 4.892 4.350 0.064 0.000 0.282 190 E C -1.212 175.604 176.600 0.360 0.000 0.987 190 E CA -0.441 56.081 56.400 0.203 0.000 0.797 190 E CB 0.694 30.388 29.700 -0.009 0.000 1.086 190 E HN 0.584 nan 8.360 nan 0.000 0.397 191 Y N 0.379 120.896 120.300 0.361 0.000 2.656 191 Y HA 0.463 5.051 4.550 0.064 0.000 0.334 191 Y C -1.645 174.302 175.900 0.079 0.000 1.179 191 Y CA -1.568 56.659 58.100 0.212 0.000 1.050 191 Y CB 0.531 39.035 38.460 0.073 0.000 1.308 191 Y HN 0.241 nan 8.280 nan 0.000 0.456 192 Y N 1.056 121.594 120.300 0.396 0.000 2.361 192 Y HA 0.749 5.339 4.550 0.065 0.000 0.332 192 Y C 0.067 176.152 175.900 0.308 0.000 1.101 192 Y CA -0.538 57.708 58.100 0.242 0.000 1.137 192 Y CB 1.694 40.248 38.460 0.156 0.000 1.207 192 Y HN 0.634 nan 8.280 nan 0.000 0.463 193 R N 3.127 123.896 120.500 0.448 0.000 2.532 193 R HA 0.547 4.925 4.340 0.064 0.000 0.297 193 R C -2.150 174.416 176.300 0.442 0.000 0.984 193 R CA -1.108 55.216 56.100 0.372 0.000 0.884 193 R CB 0.657 31.171 30.300 0.356 0.000 1.182 193 R HN 0.677 nan 8.270 nan 0.000 0.442 194 Y N -0.597 119.835 120.300 0.219 0.000 2.641 194 Y HA 0.551 5.139 4.550 0.063 0.000 0.333 194 Y C -1.386 174.677 175.900 0.271 0.000 1.174 194 Y CA -1.285 56.961 58.100 0.242 0.000 1.057 194 Y CB 1.377 39.889 38.460 0.088 0.000 1.322 194 Y HN 0.492 nan 8.280 nan 0.000 0.457 195 R N 1.912 122.628 120.500 0.361 0.000 2.221 195 R HA 0.654 5.033 4.340 0.064 0.000 0.327 195 R C -0.111 176.436 176.300 0.412 0.000 1.033 195 R CA 0.072 56.318 56.100 0.242 0.000 0.887 195 R CB 1.235 31.681 30.300 0.243 0.000 1.057 195 R HN 1.020 nan 8.270 nan 0.000 0.455 196 G N 0.571 109.552 108.800 0.301 0.000 3.137 196 G HA2 0.426 4.425 3.960 0.064 0.000 0.196 196 G HA3 0.426 4.425 3.960 0.064 0.000 0.196 196 G C -0.954 174.175 174.900 0.382 0.000 1.135 196 G CA -0.267 45.125 45.100 0.487 0.000 0.803 196 G HN 0.556 nan 8.290 nan 0.000 0.619 197 S N -1.517 114.468 115.700 0.475 0.000 2.732 197 S HA 0.723 5.231 4.470 0.064 0.000 0.293 197 S C -0.599 174.238 174.600 0.396 0.000 1.159 197 S CA -0.729 57.666 58.200 0.324 0.000 0.847 197 S CB 1.130 64.466 63.200 0.226 0.000 1.169 197 S HN 0.559 nan 8.310 nan 0.000 0.501 198 L N 1.581 122.926 121.223 0.202 0.000 2.426 198 L HA 0.277 4.656 4.340 0.064 0.000 0.271 198 L C 1.660 178.643 176.870 0.189 0.000 1.169 198 L CA 0.026 54.972 54.840 0.177 0.000 0.836 198 L CB 0.956 43.027 42.059 0.020 0.000 1.112 198 L HN 1.089 nan 8.230 nan 0.000 0.465 199 T N -3.157 111.546 114.554 0.249 0.000 3.144 199 T HA 0.078 4.467 4.350 0.064 0.000 0.249 199 T C 0.478 175.235 174.700 0.096 0.000 1.089 199 T CA 0.097 62.319 62.100 0.203 0.000 0.989 199 T CB -0.389 68.611 68.868 0.220 0.000 0.992 199 T HN 0.724 nan 8.240 nan 0.000 0.540 200 T N -1.472 112.956 114.554 -0.210 0.000 2.906 200 T HA 0.632 5.021 4.350 0.064 0.000 0.295 200 T C -3.422 170.596 174.700 -1.137 0.000 1.075 200 T CA -2.402 59.145 62.100 -0.923 0.000 1.005 200 T CB 1.709 70.105 68.868 -0.788 0.000 1.136 200 T HN -0.243 nan 8.240 nan 0.000 0.498 201 P HA 0.174 nan 4.420 nan 0.000 0.265 201 P C -1.979 174.709 177.300 -1.021 0.000 1.187 201 P CA -0.895 61.195 63.100 -1.683 0.000 0.766 201 P CB -0.044 29.942 31.700 -2.857 0.000 0.820 202 P HA 0.067 nan 4.420 nan 0.000 0.245 202 P C -0.465 176.715 177.300 -0.200 0.000 1.212 202 P CA 0.212 63.126 63.100 -0.310 0.000 0.774 202 P CB -0.435 31.258 31.700 -0.012 0.000 0.999 203 c N -2.043 116.407 118.600 -0.250 0.000 4.356 203 c HA -0.170 4.438 4.570 0.064 0.000 0.296 203 c C 0.247 174.337 174.090 0.001 0.000 1.424 203 c CA -0.551 55.725 56.329 -0.088 0.000 2.000 203 c CB -3.472 39.024 42.510 -0.024 0.000 1.262 203 c HN 0.426 nan 8.230 nan 0.000 0.789 204 N N 2.307 121.000 118.700 -0.012 0.000 2.412 204 N HA 0.265 5.044 4.740 0.064 0.000 0.258 204 N C -1.454 174.090 175.510 0.056 0.000 1.236 204 N CA -0.426 52.635 53.050 0.018 0.000 0.882 204 N CB 0.594 39.078 38.487 -0.004 0.000 1.066 204 N HN 0.428 nan 8.380 nan 0.000 0.465 205 P HA 0.046 nan 4.420 nan 0.000 0.218 205 P C -0.443 176.910 177.300 0.089 0.000 1.793 205 P CA 0.050 63.215 63.100 0.109 0.000 0.941 205 P CB -0.453 31.313 31.700 0.110 0.000 1.919 206 T N -3.496 111.095 114.554 0.062 0.000 3.200 206 T HA 0.227 4.615 4.350 0.064 0.000 0.284 206 T C 0.225 174.927 174.700 0.002 0.000 1.009 206 T CA -0.283 61.842 62.100 0.041 0.000 0.907 206 T CB -0.157 68.724 68.868 0.021 0.000 1.120 206 T HN -0.111 nan 8.240 nan 0.000 0.534 207 V N 2.435 122.326 119.914 -0.038 0.000 2.398 207 V HA 0.541 4.700 4.120 0.064 0.000 0.286 207 V C -0.339 175.573 176.094 -0.303 0.000 1.026 207 V CA -1.087 61.066 62.300 -0.245 0.000 0.868 207 V CB 1.502 33.045 31.823 -0.466 0.000 0.982 207 V HN 0.452 nan 8.190 nan 0.000 0.443 208 L N 6.015 127.016 121.223 -0.370 0.000 2.261 208 L HA 0.487 4.865 4.340 0.064 0.000 0.289 208 L C -0.789 175.783 176.870 -0.497 0.000 1.059 208 L CA 0.019 54.661 54.840 -0.331 0.000 0.816 208 L CB 0.293 42.159 42.059 -0.322 0.000 1.191 208 L HN 0.623 nan 8.230 nan 0.000 0.431 209 W N 4.118 125.146 121.300 -0.452 0.000 2.315 209 W HA 0.539 5.237 4.660 0.063 0.000 0.316 209 W C 0.083 176.383 176.519 -0.365 0.000 1.211 209 W CA -0.337 56.718 57.345 -0.483 0.000 1.201 209 W CB 1.594 30.561 29.460 -0.821 0.000 1.184 209 W HN 0.372 nan 8.180 nan 0.000 0.544 210 T N 2.922 117.428 114.554 -0.080 0.000 2.930 210 T HA 0.350 4.738 4.350 0.064 0.000 0.313 210 T C -1.023 173.534 174.700 -0.238 0.000 1.019 210 T CA -0.593 61.363 62.100 -0.239 0.000 1.004 210 T CB 0.612 69.153 68.868 -0.545 0.000 0.987 210 T HN 0.050 nan 8.240 nan 0.000 0.456 211 V N 4.808 124.686 119.914 -0.060 0.000 2.328 211 V HA 0.431 4.590 4.120 0.064 0.000 0.278 211 V C -0.085 176.076 176.094 0.111 0.000 1.021 211 V CA -0.971 61.314 62.300 -0.025 0.000 0.838 211 V CB 0.119 31.893 31.823 -0.081 0.000 0.999 211 V HN 0.799 nan 8.190 nan 0.000 0.447 212 F N 3.588 123.687 119.950 0.248 0.000 2.572 212 F HA 0.169 4.734 4.527 0.063 0.000 0.370 212 F C 1.721 177.651 175.800 0.217 0.000 1.103 212 F CA 0.172 58.318 58.000 0.243 0.000 1.286 212 F CB 0.448 39.535 39.000 0.145 0.000 1.105 212 F HN 0.482 nan 8.300 nan 0.000 0.583 213 R N 1.711 122.415 120.500 0.341 0.000 2.081 213 R HA -0.120 4.258 4.340 0.064 0.000 0.235 213 R C 0.033 176.381 176.300 0.079 0.000 1.131 213 R CA 1.117 57.295 56.100 0.130 0.000 0.960 213 R CB -0.050 30.041 30.300 -0.348 0.000 0.856 213 R HN 0.599 nan 8.270 nan 0.000 0.436 214 N N 1.856 120.593 118.700 0.062 0.000 2.456 214 N HA 0.253 5.031 4.740 0.064 0.000 0.288 214 N C -2.486 173.031 175.510 0.010 0.000 1.059 214 N CA -1.439 51.623 53.050 0.019 0.000 0.946 214 N CB 1.538 40.021 38.487 -0.006 0.000 1.150 214 N HN 0.202 nan 8.380 nan 0.000 0.479 215 P HA 0.186 nan 4.420 nan 0.000 0.278 215 P C -0.249 177.047 177.300 -0.006 0.000 1.258 215 P CA -0.447 62.621 63.100 -0.053 0.000 0.811 215 P CB 1.117 32.796 31.700 -0.035 0.000 1.063 216 V N -1.599 118.301 119.914 -0.024 0.000 3.093 216 V HA 0.568 4.727 4.120 0.064 0.000 0.320 216 V C -0.269 175.780 176.094 -0.075 0.000 1.093 216 V CA -0.795 61.475 62.300 -0.049 0.000 1.016 216 V CB 0.925 32.706 31.823 -0.071 0.000 1.096 216 V HN 0.472 nan 8.190 nan 0.000 0.452 217 Q N 1.620 121.364 119.800 -0.094 0.000 2.365 217 Q HA 0.796 5.175 4.340 0.064 0.000 0.269 217 Q C -0.903 175.010 176.000 -0.144 0.000 1.061 217 Q CA -0.638 55.117 55.803 -0.080 0.000 0.816 217 Q CB 2.723 31.447 28.738 -0.024 0.000 1.325 217 Q HN 0.904 nan 8.270 nan 0.000 0.446 218 I N -1.944 118.555 120.570 -0.117 0.000 2.769 218 I HA 0.617 4.826 4.170 0.064 0.000 0.298 218 I C -0.055 176.047 176.117 -0.026 0.000 1.128 218 I CA -1.030 60.206 61.300 -0.105 0.000 1.031 218 I CB 2.184 40.133 38.000 -0.085 0.000 1.235 218 I HN 0.606 nan 8.210 nan 0.000 0.423 219 S N 2.899 118.619 115.700 0.033 0.000 2.584 219 S HA 0.059 4.568 4.470 0.064 0.000 0.270 219 S C 0.913 175.529 174.600 0.026 0.000 1.346 219 S CA 0.165 58.414 58.200 0.081 0.000 1.018 219 S CB 1.415 64.746 63.200 0.217 0.000 0.899 219 S HN 0.958 nan 8.310 nan 0.000 0.542 220 Q N 0.433 120.241 119.800 0.013 0.000 2.135 220 Q HA -0.225 4.154 4.340 0.064 0.000 0.204 220 Q C 1.394 177.370 176.000 -0.039 0.000 0.981 220 Q CA 2.086 57.875 55.803 -0.024 0.000 0.856 220 Q CB -0.215 28.511 28.738 -0.020 0.000 0.902 220 Q HN 0.873 nan 8.270 nan 0.000 0.425 221 E N 0.418 120.616 120.200 -0.004 0.000 2.106 221 E HA -0.167 4.222 4.350 0.064 0.000 0.192 221 E C 1.956 178.528 176.600 -0.046 0.000 0.984 221 E CA 1.341 57.731 56.400 -0.015 0.000 0.806 221 E CB -0.069 29.645 29.700 0.023 0.000 0.750 221 E HN 0.458 nan 8.360 nan 0.000 0.458 222 Q N -0.214 119.582 119.800 -0.007 0.000 2.079 222 Q HA -0.107 4.272 4.340 0.064 0.000 0.200 222 Q C 2.139 177.928 176.000 -0.352 0.000 0.974 222 Q CA 0.924 56.665 55.803 -0.103 0.000 0.840 222 Q CB -0.162 28.614 28.738 0.063 0.000 0.898 222 Q HN 0.199 nan 8.270 nan 0.000 0.430 223 L N 0.597 121.675 121.223 -0.241 0.000 2.046 223 L HA -0.154 4.225 4.340 0.064 0.000 0.208 223 L C 2.040 178.726 176.870 -0.307 0.000 1.077 223 L CA 1.373 56.044 54.840 -0.283 0.000 0.747 223 L CB -0.570 41.391 42.059 -0.162 0.000 0.896 223 L HN 0.198 nan 8.230 nan 0.000 0.432 224 L N -0.224 120.866 121.223 -0.222 0.000 2.046 224 L HA -0.065 4.314 4.340 0.064 0.000 0.208 224 L C 2.511 179.229 176.870 -0.254 0.000 1.077 224 L CA 1.981 56.702 54.840 -0.199 0.000 0.747 224 L CB -1.054 40.926 42.059 -0.132 0.000 0.896 224 L HN 0.295 nan 8.230 nan 0.000 0.432 225 A N -0.705 121.947 122.820 -0.281 0.000 1.883 225 A HA -0.227 4.132 4.320 0.064 0.000 0.217 225 A C 2.248 179.566 177.584 -0.443 0.000 1.186 225 A CA 1.991 53.849 52.037 -0.299 0.000 0.624 225 A CB -1.045 17.797 19.000 -0.265 0.000 0.822 225 A HN 0.457 nan 8.150 nan 0.000 0.444 226 L N 0.170 120.996 121.223 -0.663 0.000 2.083 226 L HA -0.142 4.237 4.340 0.064 0.000 0.209 226 L C 2.039 178.323 176.870 -0.976 0.000 1.083 226 L CA 2.402 56.682 54.840 -0.934 0.000 0.752 226 L CB -0.544 40.840 42.059 -1.126 0.000 0.899 226 L HN 0.533 nan 8.230 nan 0.000 0.433 227 E N -1.655 118.160 120.200 -0.642 0.000 2.427 227 E HA -0.073 4.316 4.350 0.064 0.000 0.196 227 E C 1.252 177.731 176.600 -0.202 0.000 1.028 227 E CA 1.103 57.289 56.400 -0.357 0.000 0.864 227 E CB 0.006 29.607 29.700 -0.165 0.000 0.813 227 E HN 0.690 nan 8.360 nan 0.000 0.514 228 T N -3.874 110.526 114.554 -0.256 0.000 3.058 228 T HA 0.401 4.789 4.350 0.064 0.000 0.278 228 T C 1.588 176.143 174.700 -0.243 0.000 0.974 228 T CA 0.153 62.123 62.100 -0.216 0.000 0.893 228 T CB 0.688 69.460 68.868 -0.160 0.000 1.138 228 T HN 0.076 nan 8.240 nan 0.000 0.529 229 A N 1.299 123.968 122.820 -0.251 0.000 2.072 229 A HA 0.571 4.930 4.320 0.064 0.000 0.216 229 A C 0.808 178.286 177.584 -0.177 0.000 1.156 229 A CA 0.221 52.142 52.037 -0.193 0.000 0.701 229 A CB -0.241 18.648 19.000 -0.184 0.000 0.816 229 A HN 0.569 nan 8.150 nan 0.000 0.458 230 L N -1.323 119.780 121.223 -0.200 0.000 2.330 230 L HA 0.598 4.976 4.340 0.064 0.000 0.271 230 L C -1.050 175.690 176.870 -0.216 0.000 1.013 230 L CA -1.035 53.745 54.840 -0.099 0.000 0.816 230 L CB 1.267 43.361 42.059 0.058 0.000 1.287 230 L HN 0.223 nan 8.230 nan 0.000 0.435 231 Y N -0.989 119.273 120.300 -0.063 0.000 2.536 231 Y HA 0.251 4.821 4.550 0.033 0.000 0.347 231 Y C 0.701 176.610 175.900 0.015 0.000 1.000 231 Y CA -1.063 57.038 58.100 0.002 0.000 1.051 231 Y CB 1.632 40.115 38.460 0.038 0.000 1.259 231 Y HN 0.666 nan 8.280 nan 0.000 0.468 232 C N -2.322 117.069 119.300 0.153 0.000 2.697 232 C HA 0.283 4.782 4.460 0.064 0.000 0.267 232 C C 0.676 175.644 174.990 -0.036 0.000 1.278 232 C CA -0.052 58.976 59.018 0.017 0.000 1.708 232 C CB -1.989 25.739 27.740 -0.019 0.000 1.860 232 C HN 0.778 nan 8.230 nan 0.000 0.589 233 T N -1.941 112.660 114.554 0.079 0.000 2.943 233 T HA 0.443 4.832 4.350 0.064 0.000 0.284 233 T C -0.300 174.414 174.700 0.023 0.000 1.015 233 T CA -0.249 61.856 62.100 0.008 0.000 1.042 233 T CB 0.924 69.850 68.868 0.097 0.000 1.055 233 T HN 0.421 nan 8.240 nan 0.000 0.500 234 H N 0.872 119.976 119.070 0.057 0.000 2.671 234 H HA 0.162 4.758 4.556 0.067 0.000 0.372 234 H C 0.609 175.852 175.328 -0.141 0.000 1.227 234 H CA -0.487 55.566 56.048 0.009 0.000 1.426 234 H CB 0.562 30.305 29.762 -0.032 0.000 1.480 234 H HN 0.666 nan 8.280 nan 0.000 0.611 235 M N 1.963 121.464 119.600 -0.166 0.000 2.248 235 M HA -0.150 4.368 4.480 0.064 0.000 0.343 235 M C -0.176 175.860 176.300 -0.441 0.000 1.243 235 M CA 0.707 55.557 55.300 -0.750 0.000 1.025 235 M CB 0.157 32.442 32.600 -0.526 0.000 1.759 235 M HN 0.622 nan 8.290 nan 0.000 0.452 236 D N 1.464 121.559 120.400 -0.509 0.000 3.012 236 D HA -0.202 4.476 4.640 0.064 0.000 0.222 236 D C -0.339 175.871 176.300 -0.149 0.000 1.167 236 D CA 1.102 54.944 54.000 -0.263 0.000 0.854 236 D CB -1.302 39.382 40.800 -0.194 0.000 1.107 236 D HN 0.792 nan 8.370 nan 0.000 0.421 237 D N 0.100 120.425 120.400 -0.125 0.000 2.443 237 D HA 0.044 4.722 4.640 0.064 0.000 0.239 237 D C -1.279 175.003 176.300 -0.030 0.000 1.136 237 D CA -1.187 52.790 54.000 -0.040 0.000 0.879 237 D CB 1.281 42.086 40.800 0.007 0.000 1.195 237 D HN -0.040 nan 8.370 nan 0.000 0.443 238 P HA -0.026 nan 4.420 nan 0.000 0.220 238 P C -0.297 177.012 177.300 0.015 0.000 1.148 238 P CA 0.781 63.880 63.100 -0.002 0.000 0.803 238 P CB 0.372 32.074 31.700 0.003 0.000 0.782 239 S N -1.244 114.474 115.700 0.029 0.000 2.634 239 S HA 0.427 4.935 4.470 0.064 0.000 0.296 239 S C -0.611 174.035 174.600 0.077 0.000 1.104 239 S CA -0.784 57.446 58.200 0.051 0.000 0.920 239 S CB 2.026 65.258 63.200 0.052 0.000 1.111 239 S HN -0.091 nan 8.310 nan 0.000 0.493 240 E N 0.959 121.177 120.200 0.030 0.000 2.238 240 E HA 0.324 4.713 4.350 0.064 0.000 0.267 240 E C -1.142 175.423 176.600 -0.058 0.000 0.887 240 E CA -0.503 55.772 56.400 -0.208 0.000 0.769 240 E CB 2.173 31.723 29.700 -0.251 0.000 1.187 240 E HN 0.478 nan 8.360 nan 0.000 0.416 241 M N 5.566 125.147 119.600 -0.032 0.000 2.201 241 M HA 0.334 4.852 4.480 0.064 0.000 0.345 241 M C -1.191 175.224 176.300 0.192 0.000 1.352 241 M CA 0.007 55.361 55.300 0.089 0.000 1.218 241 M CB -0.365 32.350 32.600 0.192 0.000 1.512 241 M HN 0.524 nan 8.290 nan 0.000 0.447 242 I N 1.440 122.033 120.570 0.038 0.000 3.095 242 I HA 0.528 4.736 4.170 0.064 0.000 0.310 242 I C -0.477 175.553 176.117 -0.145 0.000 1.196 242 I CA -1.095 60.226 61.300 0.036 0.000 0.985 242 I CB 1.932 39.970 38.000 0.064 0.000 1.250 242 I HN 0.620 nan 8.210 nan 0.000 0.446 243 N N 2.404 121.044 118.700 -0.099 0.000 2.716 243 N HA -0.208 4.571 4.740 0.064 0.000 0.250 243 N C -0.435 174.821 175.510 -0.424 0.000 1.033 243 N CA 1.061 54.072 53.050 -0.065 0.000 0.727 243 N CB -1.556 36.867 38.487 -0.106 0.000 0.950 243 N HN 0.899 nan 8.380 nan 0.000 0.541 244 N N 0.416 118.748 118.700 -0.613 0.000 3.331 244 N HA 0.201 4.979 4.740 0.064 0.000 0.303 244 N C -0.359 174.598 175.510 -0.922 0.000 1.326 244 N CA -0.409 51.912 53.050 -1.216 0.000 1.207 244 N CB -0.776 37.173 38.487 -0.897 0.000 1.477 244 N HN 0.413 nan 8.380 nan 0.000 0.541 245 F N -1.986 117.519 119.950 -0.741 0.000 2.599 245 F HA 0.602 5.167 4.527 0.063 0.000 0.311 245 F C -0.202 175.653 175.800 0.092 0.000 1.076 245 F CA -1.493 56.401 58.000 -0.176 0.000 0.937 245 F CB 1.512 40.465 39.000 -0.077 0.000 1.282 245 F HN -0.110 nan 8.300 nan 0.000 0.460 246 R N 1.930 122.603 120.500 0.289 0.000 2.457 246 R HA 0.296 4.674 4.340 0.064 0.000 0.284 246 R C -0.327 176.056 176.300 0.139 0.000 1.024 246 R CA -0.633 55.567 56.100 0.166 0.000 1.025 246 R CB 1.000 31.428 30.300 0.214 0.000 1.063 246 R HN 0.744 nan 8.270 nan 0.000 0.493 247 Q N 1.696 121.504 119.800 0.014 0.000 2.421 247 Q HA 0.067 4.445 4.340 0.064 0.000 0.255 247 Q C 0.019 176.051 176.000 0.052 0.000 1.013 247 Q CA -0.038 55.818 55.803 0.087 0.000 0.895 247 Q CB 0.911 29.649 28.738 -0.001 0.000 1.271 247 Q HN 0.520 nan 8.270 nan 0.000 0.460 248 V N 0.263 120.210 119.914 0.056 0.000 2.740 248 V HA 0.087 4.245 4.120 0.064 0.000 0.303 248 V C 0.222 176.300 176.094 -0.026 0.000 1.054 248 V CA -0.489 61.790 62.300 -0.035 0.000 1.106 248 V CB 0.452 32.232 31.823 -0.072 0.000 0.957 248 V HN 0.532 nan 8.190 nan 0.000 0.486 249 Q N 2.323 122.104 119.800 -0.032 0.000 2.215 249 Q HA 0.469 4.847 4.340 0.064 0.000 0.256 249 Q C -0.457 175.573 176.000 0.050 0.000 0.972 249 Q CA -0.808 55.004 55.803 0.014 0.000 0.889 249 Q CB 1.765 30.531 28.738 0.046 0.000 1.281 249 Q HN 0.765 nan 8.270 nan 0.000 0.456 250 K N 0.792 121.229 120.400 0.061 0.000 2.355 250 K HA 0.208 4.567 4.320 0.064 0.000 0.270 250 K C -0.737 175.966 176.600 0.172 0.000 1.003 250 K CA 0.320 56.656 56.287 0.082 0.000 0.957 250 K CB 0.368 32.893 32.500 0.041 0.000 0.939 250 K HN 0.388 nan 8.250 nan 0.000 0.482 251 F N 3.264 123.204 119.950 -0.016 0.000 3.090 251 F HA 0.135 4.700 4.527 0.064 0.000 0.381 251 F C 0.227 176.019 175.800 -0.014 0.000 1.231 251 F CA -0.621 57.361 58.000 -0.030 0.000 1.177 251 F CB 0.629 39.573 39.000 -0.094 0.000 1.598 251 F HN 0.595 nan 8.300 nan 0.000 0.589 252 D N 1.711 122.016 120.400 -0.158 0.000 2.098 252 D HA -0.135 4.543 4.640 0.064 0.000 0.207 252 D C 0.566 176.794 176.300 -0.119 0.000 0.979 252 D CA 1.223 55.161 54.000 -0.102 0.000 0.878 252 D CB -0.136 40.598 40.800 -0.109 0.000 1.028 252 D HN 0.415 nan 8.370 nan 0.000 0.452 253 E N 0.744 120.821 120.200 -0.206 0.000 2.438 253 E HA -0.074 4.315 4.350 0.064 0.000 0.261 253 E C 0.160 176.697 176.600 -0.105 0.000 1.103 253 E CA 0.127 56.439 56.400 -0.146 0.000 0.959 253 E CB 0.428 30.041 29.700 -0.146 0.000 0.958 253 E HN -0.031 nan 8.360 nan 0.000 0.447 254 R N 4.303 124.758 120.500 -0.075 0.000 4.154 254 R HA 0.060 4.439 4.340 0.064 0.000 0.186 254 R C -0.216 175.997 176.300 -0.145 0.000 1.750 254 R CA 0.087 56.129 56.100 -0.097 0.000 1.431 254 R CB -0.768 29.468 30.300 -0.107 0.000 1.383 254 R HN 0.510 nan 8.270 nan 0.000 0.788 255 L N 2.518 123.736 121.223 -0.009 0.000 3.017 255 L HA 0.264 4.642 4.340 0.064 0.000 0.255 255 L C -0.687 176.240 176.870 0.095 0.000 1.247 255 L CA -0.310 54.563 54.840 0.055 0.000 1.038 255 L CB 1.188 43.370 42.059 0.206 0.000 1.380 255 L HN 0.101 nan 8.230 nan 0.000 0.548 256 V N -0.283 119.530 119.914 -0.169 0.000 2.357 256 V HA 0.348 4.506 4.120 0.064 0.000 0.284 256 V C -0.595 175.307 176.094 -0.320 0.000 1.018 256 V CA -0.537 61.703 62.300 -0.101 0.000 0.841 256 V CB 1.131 32.863 31.823 -0.152 0.000 0.991 256 V HN 0.071 nan 8.190 nan 0.000 0.437 257 Y N 2.227 122.591 120.300 0.107 0.000 2.457 257 Y HA 0.688 5.277 4.550 0.064 0.000 0.333 257 Y C 0.843 176.696 175.900 -0.079 0.000 1.119 257 Y CA -0.765 57.336 58.100 0.001 0.000 1.143 257 Y CB 2.017 40.470 38.460 -0.011 0.000 1.230 257 Y HN 0.670 nan 8.280 nan 0.000 0.469 258 T N -2.797 111.676 114.554 -0.134 0.000 2.887 258 T HA 0.359 4.748 4.350 0.064 0.000 0.288 258 T C 0.388 174.804 174.700 -0.473 0.000 1.021 258 T CA -0.695 61.071 62.100 -0.558 0.000 1.000 258 T CB 1.470 69.617 68.868 -1.203 0.000 1.034 258 T HN 0.619 nan 8.240 nan 0.000 0.467 259 S N 0.641 115.986 115.700 -0.591 0.000 2.634 259 S HA 0.339 4.848 4.470 0.064 0.000 0.221 259 S C 0.066 174.689 174.600 0.039 0.000 0.952 259 S CA -0.887 57.102 58.200 -0.352 0.000 0.930 259 S CB -1.081 61.673 63.200 -0.744 0.000 0.780 259 S HN 0.770 nan 8.310 nan 0.000 0.498 260 F N 0.139 120.128 119.950 0.065 0.000 2.613 260 F HA 0.887 5.452 4.527 0.064 0.000 0.314 260 F C -0.241 175.459 175.800 -0.167 0.000 1.075 260 F CA -1.236 56.739 58.000 -0.041 0.000 0.945 260 F CB 0.849 39.774 39.000 -0.126 0.000 1.310 260 F HN 0.021 nan 8.300 nan 0.000 0.467 261 S N 0.000 115.546 115.700 -0.257 0.000 2.498 261 S HA 0.000 4.508 4.470 0.064 0.000 0.327 261 S CA 0.000 57.969 58.200 -0.384 0.000 1.107 261 S CB 0.000 62.810 63.200 -0.650 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517