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 2xk3_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTXXXXRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXXRDL KPANVFLDGK DATA SEQUENCE QNVKLGDFGX XXXXXXXXXX XXXXVGTPYY MSPEQMNRXX XNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.689 174.600 0.148 0.000 1.055 3 S CA 0.000 58.282 58.200 0.137 0.000 1.107 3 S CB 0.000 63.294 63.200 0.157 0.000 0.593 4 R N 0.261 120.869 120.500 0.180 0.000 2.651 4 R HA 0.923 5.264 4.340 0.002 0.000 0.278 4 R C 0.507 176.961 176.300 0.257 0.000 1.010 4 R CA -0.030 56.171 56.100 0.170 0.000 0.896 4 R CB 0.455 30.815 30.300 0.101 0.000 1.211 4 R HN 1.174 nan 8.270 nan 0.000 0.456 5 A N 0.615 123.566 122.820 0.218 0.000 1.972 5 A HA 0.083 4.404 4.320 0.002 0.000 0.219 5 A C 2.238 179.995 177.584 0.289 0.000 1.169 5 A CA 2.272 54.466 52.037 0.262 0.000 0.635 5 A CB -0.605 18.401 19.000 0.010 0.000 0.810 5 A HN 1.477 nan 8.150 nan 0.000 0.446 6 E N 0.176 120.470 120.200 0.156 0.000 2.333 6 E HA -0.195 4.156 4.350 0.002 0.000 0.198 6 E C 1.294 177.909 176.600 0.025 0.000 1.007 6 E CA 1.306 57.758 56.400 0.087 0.000 0.845 6 E CB -0.772 28.959 29.700 0.051 0.000 0.766 6 E HN 0.648 nan 8.360 nan 0.000 0.507 7 D N -1.333 119.062 120.400 -0.008 0.000 2.363 7 D HA 0.084 4.725 4.640 0.002 0.000 0.220 7 D C -0.526 175.471 176.300 -0.506 0.000 0.994 7 D CA 0.532 54.366 54.000 -0.276 0.000 0.890 7 D CB -0.006 40.543 40.800 -0.418 0.000 0.906 7 D HN 0.602 nan 8.370 nan 0.000 0.530 8 Y N -0.212 120.054 120.300 -0.056 0.000 2.545 8 Y HA 0.367 4.918 4.550 0.002 0.000 0.348 8 Y C 0.068 175.844 175.900 -0.206 0.000 1.002 8 Y CA -1.146 56.847 58.100 -0.179 0.000 1.039 8 Y CB 1.803 40.078 38.460 -0.308 0.000 1.271 8 Y HN -0.368 nan 8.280 nan 0.000 0.467 9 E N 1.385 121.525 120.200 -0.101 0.000 2.165 9 E HA 0.512 4.863 4.350 0.002 0.000 0.266 9 E C -1.466 174.985 176.600 -0.249 0.000 0.889 9 E CA -0.714 55.606 56.400 -0.133 0.000 0.756 9 E CB 1.406 31.047 29.700 -0.098 0.000 1.131 9 E HN 0.480 nan 8.360 nan 0.000 0.411 10 V N 6.315 126.085 119.914 -0.242 0.000 2.585 10 V HA -0.048 4.073 4.120 0.002 0.000 0.296 10 V C 1.280 177.266 176.094 -0.180 0.000 1.035 10 V CA 0.569 62.702 62.300 -0.278 0.000 1.084 10 V CB 0.752 32.508 31.823 -0.111 0.000 0.953 10 V HN 0.833 nan 8.190 nan 0.000 0.483 11 L N 4.728 125.805 121.223 -0.243 0.000 2.269 11 L HA 0.278 4.619 4.340 0.002 0.000 0.200 11 L C 0.262 177.165 176.870 0.054 0.000 1.069 11 L CA 0.603 55.369 54.840 -0.124 0.000 0.804 11 L CB 0.108 42.034 42.059 -0.222 0.000 0.987 11 L HN 0.857 nan 8.230 nan 0.000 0.468 12 Y N -4.353 115.893 120.300 -0.089 0.000 2.810 12 Y HA 0.352 4.903 4.550 0.002 0.000 0.355 12 Y C -0.845 175.043 175.900 -0.020 0.000 1.211 12 Y CA -1.533 56.543 58.100 -0.039 0.000 1.112 12 Y CB 0.212 38.656 38.460 -0.027 0.000 1.383 12 Y HN -0.363 nan 8.280 nan 0.000 0.458 13 T N 2.505 117.203 114.554 0.242 0.000 2.817 13 T HA 0.419 4.770 4.350 0.002 0.000 0.293 13 T C 0.922 175.766 174.700 0.241 0.000 0.964 13 T CA -0.191 62.009 62.100 0.167 0.000 1.085 13 T CB 0.819 69.776 68.868 0.149 0.000 0.921 13 T HN 0.653 nan 8.240 nan 0.000 0.502 14 I N 1.491 122.153 120.570 0.152 0.000 2.405 14 I HA 0.309 4.480 4.170 0.002 0.000 0.236 14 I C 1.490 177.701 176.117 0.156 0.000 1.071 14 I CA 0.422 61.833 61.300 0.184 0.000 1.398 14 I CB 0.029 38.114 38.000 0.142 0.000 1.162 14 I HN 0.678 nan 8.210 nan 0.000 0.432 15 G N -0.883 107.992 108.800 0.125 0.000 2.642 15 G HA2 0.527 4.488 3.960 0.002 0.000 0.293 15 G HA3 0.527 4.488 3.960 0.002 0.000 0.293 15 G C -1.202 173.753 174.900 0.091 0.000 1.341 15 G CA -0.183 44.984 45.100 0.112 0.000 0.916 15 G HN 0.011 nan 8.290 nan 0.000 0.474 22 C N 3.728 123.089 119.300 0.102 0.000 2.351 22 C HA 0.638 5.099 4.460 0.002 0.000 0.326 22 C C -0.920 174.148 174.990 0.129 0.000 1.272 22 C CA -0.051 59.039 59.018 0.120 0.000 1.650 22 C CB 1.263 29.038 27.740 0.059 0.000 2.257 22 C HN 0.806 nan 8.230 nan 0.000 0.505 23 Q N 3.330 123.214 119.800 0.139 0.000 2.359 23 Q HA 0.355 4.696 4.340 0.002 0.000 0.274 23 Q C -1.350 174.490 176.000 -0.268 0.000 1.074 23 Q CA -0.637 55.146 55.803 -0.034 0.000 0.810 23 Q CB 2.416 31.179 28.738 0.041 0.000 1.342 23 Q HN 0.684 nan 8.270 nan 0.000 0.427 24 K N 3.421 123.554 120.400 -0.445 0.000 2.276 24 K HA 0.450 4.771 4.320 0.002 0.000 0.283 24 K C -0.600 175.619 176.600 -0.636 0.000 1.044 24 K CA -0.095 55.826 56.287 -0.609 0.000 0.944 24 K CB 0.431 32.378 32.500 -0.923 0.000 1.012 24 K HN 0.644 nan 8.250 nan 0.000 0.472 25 I N 0.163 120.368 120.570 -0.609 0.000 3.042 25 I HA 0.556 4.727 4.170 0.002 0.000 0.310 25 I C -1.311 174.569 176.117 -0.394 0.000 1.117 25 I CA -1.302 59.638 61.300 -0.601 0.000 1.003 25 I CB 2.207 39.630 38.000 -0.962 0.000 1.228 25 I HN 0.573 nan 8.210 nan 0.000 0.443 26 R N 3.139 123.472 120.500 -0.278 0.000 2.409 26 R HA 0.426 4.767 4.340 0.002 0.000 0.313 26 R C -0.787 175.463 176.300 -0.083 0.000 0.953 26 R CA -0.772 55.227 56.100 -0.169 0.000 0.849 26 R CB 1.655 31.859 30.300 -0.159 0.000 1.171 26 R HN 0.857 nan 8.270 nan 0.000 0.458 27 R N 3.878 124.352 120.500 -0.044 0.000 2.421 27 R HA 0.011 4.352 4.340 0.002 0.000 0.305 27 R C 0.429 176.611 176.300 -0.197 0.000 1.039 27 R CA 0.344 56.343 56.100 -0.169 0.000 1.003 27 R CB 0.699 30.915 30.300 -0.139 0.000 0.959 27 R HN 0.666 nan 8.270 nan 0.000 0.427 28 K N 1.574 121.828 120.400 -0.244 0.000 2.097 28 K HA -0.168 4.153 4.320 0.002 0.000 0.206 28 K C 2.046 178.564 176.600 -0.137 0.000 1.049 28 K CA 1.898 58.086 56.287 -0.165 0.000 0.933 28 K CB -0.001 32.406 32.500 -0.155 0.000 0.717 28 K HN 0.754 nan 8.250 nan 0.000 0.442 29 S N 1.855 117.460 115.700 -0.159 0.000 2.374 29 S HA -0.191 4.280 4.470 0.002 0.000 0.227 29 S C 1.339 175.889 174.600 -0.084 0.000 1.037 29 S CA 1.906 60.038 58.200 -0.113 0.000 1.024 29 S CB -0.273 62.859 63.200 -0.114 0.000 0.861 29 S HN 0.470 nan 8.310 nan 0.000 0.456 30 D N -1.594 118.753 120.400 -0.088 0.000 2.538 30 D HA 0.292 4.933 4.640 0.002 0.000 0.241 30 D C 1.135 177.396 176.300 -0.065 0.000 1.297 30 D CA 0.295 54.256 54.000 -0.065 0.000 0.804 30 D CB -0.400 40.368 40.800 -0.053 0.000 1.122 30 D HN 0.634 nan 8.370 nan 0.000 0.519 31 G N 1.327 110.078 108.800 -0.081 0.000 2.166 31 G HA2 -0.395 3.566 3.960 0.002 0.000 0.260 31 G HA3 -0.395 3.566 3.960 0.002 0.000 0.260 31 G C 0.229 175.079 174.900 -0.082 0.000 0.986 31 G CA 0.483 45.535 45.100 -0.080 0.000 0.683 31 G HN 0.647 nan 8.290 nan 0.000 0.527 32 K N 0.503 120.852 120.400 -0.085 0.000 2.451 32 K HA 0.320 4.641 4.320 0.002 0.000 0.280 32 K C 0.869 177.401 176.600 -0.114 0.000 1.020 32 K CA -0.515 55.718 56.287 -0.089 0.000 1.008 32 K CB 0.128 32.568 32.500 -0.101 0.000 0.917 32 K HN 0.077 nan 8.250 nan 0.000 0.478 33 I N 6.990 127.491 120.570 -0.115 0.000 2.396 33 I HA 0.138 4.309 4.170 0.002 0.000 0.289 33 I C 0.302 176.318 176.117 -0.170 0.000 1.056 33 I CA 0.105 61.298 61.300 -0.179 0.000 1.365 33 I CB -0.125 37.755 38.000 -0.200 0.000 1.407 33 I HN 0.668 nan 8.210 nan 0.000 0.509 34 L N 6.462 127.545 121.223 -0.234 0.000 2.170 34 L HA 0.741 5.082 4.340 0.002 0.000 0.247 34 L C -0.689 176.041 176.870 -0.232 0.000 1.078 34 L CA -1.000 53.725 54.840 -0.192 0.000 0.936 34 L CB 2.098 44.020 42.059 -0.228 0.000 1.528 34 L HN 0.111 nan 8.230 nan 0.000 0.455 35 V N -0.632 119.188 119.914 -0.157 0.000 2.841 35 V HA 0.508 4.629 4.120 0.002 0.000 0.310 35 V C -1.619 174.449 176.094 -0.043 0.000 1.090 35 V CA -0.433 61.793 62.300 -0.123 0.000 0.930 35 V CB 1.959 33.784 31.823 0.003 0.000 1.014 35 V HN 0.752 nan 8.190 nan 0.000 0.425 36 W N 2.899 124.130 121.300 -0.115 0.000 2.962 36 W HA 0.816 5.476 4.660 0.001 0.000 0.341 36 W C -1.040 175.479 176.519 -0.000 0.000 1.155 36 W CA -2.432 54.877 57.345 -0.061 0.000 1.165 36 W CB 1.306 30.703 29.460 -0.107 0.000 1.435 36 W HN 0.556 nan 8.180 nan 0.000 0.546 37 K N 1.828 122.404 120.400 0.293 0.000 2.274 37 K HA 0.306 4.627 4.320 0.002 0.000 0.262 37 K C -0.541 176.054 176.600 -0.009 0.000 0.961 37 K CA -0.292 56.070 56.287 0.125 0.000 0.833 37 K CB 1.288 33.813 32.500 0.041 0.000 1.102 37 K HN 0.614 nan 8.250 nan 0.000 0.436 38 E N 2.870 123.039 120.200 -0.052 0.000 2.259 38 E HA 0.350 4.701 4.350 0.002 0.000 0.281 38 E C -0.849 175.626 176.600 -0.207 0.000 1.027 38 E CA -0.385 55.869 56.400 -0.243 0.000 0.838 38 E CB 1.419 31.032 29.700 -0.145 0.000 1.066 38 E HN 0.434 nan 8.360 nan 0.000 0.401 39 L N 2.101 123.156 121.223 -0.281 0.000 2.406 39 L HA 0.377 4.718 4.340 0.002 0.000 0.272 39 L C -0.623 176.141 176.870 -0.175 0.000 0.980 39 L CA -1.116 53.626 54.840 -0.162 0.000 0.831 39 L CB 1.775 43.776 42.059 -0.095 0.000 1.253 39 L HN 0.503 nan 8.230 nan 0.000 0.406 40 D N 1.336 121.642 120.400 -0.156 0.000 2.428 40 D HA 0.324 4.965 4.640 0.002 0.000 0.221 40 D C 0.508 176.707 176.300 -0.168 0.000 1.123 40 D CA -0.081 53.782 54.000 -0.228 0.000 0.869 40 D CB 0.778 41.457 40.800 -0.202 0.000 1.032 40 D HN 0.624 nan 8.370 nan 0.000 0.506 41 Y N 1.691 121.924 120.300 -0.112 0.000 2.490 41 Y HA 0.356 4.908 4.550 0.003 0.000 0.281 41 Y C 1.879 177.741 175.900 -0.064 0.000 1.174 41 Y CA -0.229 57.821 58.100 -0.083 0.000 1.295 41 Y CB -0.274 38.135 38.460 -0.085 0.000 1.062 41 Y HN 0.281 nan 8.280 nan 0.000 0.522 42 G N 0.358 108.909 108.800 -0.414 0.000 2.507 42 G HA2 -0.340 3.621 3.960 0.002 0.000 0.221 42 G HA3 -0.340 3.621 3.960 0.002 0.000 0.221 42 G C 1.615 176.471 174.900 -0.072 0.000 1.119 42 G CA 1.302 46.248 45.100 -0.255 0.000 0.751 42 G HN 0.468 nan 8.290 nan 0.000 0.574 43 S N -0.473 115.197 115.700 -0.049 0.000 2.572 43 S HA 0.428 4.899 4.470 0.002 0.000 0.228 43 S C 0.889 175.496 174.600 0.011 0.000 0.963 43 S CA -0.482 57.707 58.200 -0.018 0.000 0.939 43 S CB -0.283 62.900 63.200 -0.028 0.000 0.804 43 S HN 0.245 nan 8.310 nan 0.000 0.480 44 M N 2.299 121.925 119.600 0.044 0.000 2.342 44 M HA 0.269 4.750 4.480 0.002 0.000 0.332 44 M C 0.775 177.099 176.300 0.040 0.000 1.166 44 M CA -0.477 54.851 55.300 0.048 0.000 1.086 44 M CB 1.477 34.122 32.600 0.074 0.000 1.541 44 M HN 0.276 nan 8.290 nan 0.000 0.462 45 T N -2.009 112.558 114.554 0.021 0.000 2.788 45 T HA 0.175 4.526 4.350 0.002 0.000 0.287 45 T C 0.798 175.503 174.700 0.008 0.000 1.007 45 T CA -0.528 61.579 62.100 0.013 0.000 1.005 45 T CB 0.776 69.647 68.868 0.005 0.000 1.012 45 T HN 0.725 nan 8.240 nan 0.000 0.530 46 E N 0.434 120.635 120.200 0.001 0.000 2.150 46 E HA -0.085 4.266 4.350 0.002 0.000 0.193 46 E C 2.425 179.015 176.600 -0.017 0.000 0.985 46 E CA 1.009 57.403 56.400 -0.010 0.000 0.814 46 E CB -0.352 29.342 29.700 -0.010 0.000 0.752 46 E HN 0.784 nan 8.360 nan 0.000 0.466 47 A N 1.687 124.500 122.820 -0.012 0.000 1.858 47 A HA -0.235 4.086 4.320 0.002 0.000 0.216 47 A C 1.928 179.503 177.584 -0.016 0.000 1.190 47 A CA 1.443 53.471 52.037 -0.014 0.000 0.617 47 A CB -0.439 18.555 19.000 -0.009 0.000 0.827 47 A HN 0.151 nan 8.150 nan 0.000 0.443 48 E N -0.094 120.100 120.200 -0.010 0.000 2.160 48 E HA -0.202 4.149 4.350 0.002 0.000 0.195 48 E C 1.978 178.565 176.600 -0.022 0.000 0.991 48 E CA 1.389 57.783 56.400 -0.010 0.000 0.810 48 E CB -0.138 29.563 29.700 0.001 0.000 0.742 48 E HN 0.573 nan 8.360 nan 0.000 0.466 49 K N 0.332 120.713 120.400 -0.032 0.000 2.167 49 K HA -0.131 4.190 4.320 0.002 0.000 0.203 49 K C 2.205 178.759 176.600 -0.076 0.000 1.052 49 K CA 0.796 57.042 56.287 -0.069 0.000 0.956 49 K CB 0.007 32.450 32.500 -0.095 0.000 0.735 49 K HN -0.045 nan 8.250 nan 0.000 0.451 50 Q N 1.242 121.010 119.800 -0.055 0.000 2.119 50 Q HA -0.135 4.207 4.340 0.002 0.000 0.201 50 Q C 2.268 178.242 176.000 -0.044 0.000 0.972 50 Q CA 2.172 57.945 55.803 -0.050 0.000 0.847 50 Q CB -0.329 28.387 28.738 -0.036 0.000 0.903 50 Q HN 0.271 nan 8.270 nan 0.000 0.433 51 M N -0.445 119.133 119.600 -0.037 0.000 2.117 51 M HA -0.004 4.477 4.480 0.002 0.000 0.262 51 M C 2.129 178.405 176.300 -0.040 0.000 1.065 51 M CA 1.899 57.180 55.300 -0.032 0.000 1.114 51 M CB -1.540 31.047 32.600 -0.022 0.000 1.361 51 M HN 0.409 nan 8.290 nan 0.000 0.408 52 L N 0.265 121.459 121.223 -0.048 0.000 2.042 52 L HA -0.114 4.227 4.340 0.002 0.000 0.210 52 L C 2.553 179.380 176.870 -0.072 0.000 1.076 52 L CA 1.898 56.703 54.840 -0.059 0.000 0.749 52 L CB -0.536 41.481 42.059 -0.069 0.000 0.893 52 L HN 0.330 nan 8.230 nan 0.000 0.432 53 V N -0.559 119.308 119.914 -0.078 0.000 2.287 53 V HA -0.310 3.811 4.120 0.002 0.000 0.248 53 V C 2.653 178.712 176.094 -0.058 0.000 1.053 53 V CA 1.940 64.194 62.300 -0.076 0.000 1.027 53 V CB -0.870 30.907 31.823 -0.077 0.000 0.646 53 V HN 0.745 nan 8.190 nan 0.000 0.447 54 S N -0.343 115.327 115.700 -0.049 0.000 2.355 54 S HA -0.257 4.214 4.470 0.002 0.000 0.222 54 S C 1.943 176.517 174.600 -0.043 0.000 1.031 54 S CA 1.503 59.679 58.200 -0.040 0.000 0.993 54 S CB -0.567 62.614 63.200 -0.031 0.000 0.859 54 S HN 0.708 nan 8.310 nan 0.000 0.453 55 E N 1.095 121.267 120.200 -0.046 0.000 2.086 55 E HA -0.182 4.169 4.350 0.002 0.000 0.200 55 E C 1.865 178.420 176.600 -0.077 0.000 1.012 55 E CA 1.849 58.218 56.400 -0.053 0.000 0.812 55 E CB -0.271 29.401 29.700 -0.047 0.000 0.743 55 E HN 0.449 nan 8.360 nan 0.000 0.453 56 V N 1.015 120.880 119.914 -0.082 0.000 2.759 56 V HA -0.195 3.926 4.120 0.002 0.000 0.256 56 V C 1.959 178.001 176.094 -0.087 0.000 1.080 56 V CA 1.836 64.075 62.300 -0.103 0.000 1.101 56 V CB -0.728 31.044 31.823 -0.086 0.000 0.698 56 V HN 0.316 nan 8.190 nan 0.000 0.477 57 N N 0.213 118.876 118.700 -0.062 0.000 2.142 57 N HA -0.123 4.618 4.740 0.002 0.000 0.186 57 N C 1.857 177.343 175.510 -0.040 0.000 1.023 57 N CA 1.556 54.580 53.050 -0.042 0.000 0.852 57 N CB -0.252 38.215 38.487 -0.033 0.000 0.998 57 N HN 0.449 nan 8.380 nan 0.000 0.424 58 L N -0.394 120.802 121.223 -0.046 0.000 2.450 58 L HA 0.043 4.384 4.340 0.002 0.000 0.224 58 L C 2.026 178.863 176.870 -0.054 0.000 1.149 58 L CA 1.332 56.148 54.840 -0.039 0.000 0.816 58 L CB -1.230 40.809 42.059 -0.033 0.000 0.932 58 L HN 0.191 nan 8.230 nan 0.000 0.449 59 L N -0.099 121.061 121.223 -0.104 0.000 2.162 59 L HA 0.122 4.463 4.340 0.002 0.000 0.205 59 L C 3.261 180.092 176.870 -0.066 0.000 1.086 59 L CA 1.780 56.515 54.840 -0.175 0.000 0.778 59 L CB -1.132 40.674 42.059 -0.422 0.000 0.928 59 L HN 0.503 nan 8.230 nan 0.000 0.446 60 R N 0.294 120.772 120.500 -0.037 0.000 2.189 60 R HA -0.044 4.297 4.340 0.002 0.000 0.223 60 R C 2.069 178.381 176.300 0.020 0.000 1.092 60 R CA 1.569 57.678 56.100 0.015 0.000 0.989 60 R CB -1.850 28.458 30.300 0.013 0.000 0.876 60 R HN 0.550 nan 8.270 nan 0.000 0.457 61 E N 0.449 120.656 120.200 0.010 0.000 2.152 61 E HA 0.197 4.548 4.350 0.002 0.000 0.192 61 E C 1.200 177.819 176.600 0.031 0.000 0.983 61 E CA 0.728 57.138 56.400 0.017 0.000 0.818 61 E CB -0.206 29.500 29.700 0.010 0.000 0.758 61 E HN 0.615 nan 8.360 nan 0.000 0.467 62 L N 1.740 122.989 121.223 0.044 0.000 2.407 62 L HA 0.210 4.551 4.340 0.002 0.000 0.282 62 L C -0.392 176.526 176.870 0.079 0.000 1.110 62 L CA -0.011 54.868 54.840 0.065 0.000 0.863 62 L CB 0.780 42.885 42.059 0.077 0.000 1.207 62 L HN 0.169 nan 8.230 nan 0.000 0.454 63 K N 3.919 124.361 120.400 0.071 0.000 2.358 63 K HA 0.525 4.846 4.320 0.002 0.000 0.260 63 K C -0.975 175.692 176.600 0.111 0.000 0.956 63 K CA -0.802 55.518 56.287 0.055 0.000 0.834 63 K CB 1.904 34.414 32.500 0.018 0.000 1.102 63 K HN 0.427 nan 8.250 nan 0.000 0.431 64 H N 2.944 121.995 119.070 -0.031 0.000 3.140 64 H HA 0.099 4.656 4.556 0.002 0.000 0.336 64 H C -2.502 172.765 175.328 -0.102 0.000 1.142 64 H CA -1.403 54.613 56.048 -0.053 0.000 1.308 64 H CB 2.354 32.096 29.762 -0.033 0.000 1.970 64 H HN 0.247 nan 8.280 nan 0.000 0.521 65 P HA -0.054 nan 4.420 nan 0.000 0.219 65 P C 0.194 177.392 177.300 -0.169 0.000 1.146 65 P CA 1.360 64.189 63.100 -0.453 0.000 0.808 65 P CB 0.288 31.261 31.700 -1.212 0.000 0.779 66 N N -1.297 117.479 118.700 0.126 0.000 2.251 66 N HA 0.215 4.956 4.740 0.002 0.000 0.217 66 N C -0.129 175.463 175.510 0.136 0.000 1.124 66 N CA -0.106 53.035 53.050 0.152 0.000 0.843 66 N CB 0.207 38.801 38.487 0.179 0.000 1.024 66 N HN 0.130 nan 8.380 nan 0.000 0.501 67 I N 0.929 121.583 120.570 0.140 0.000 2.436 67 I HA 0.221 4.392 4.170 0.002 0.000 0.289 67 I C -0.122 176.029 176.117 0.057 0.000 1.010 67 I CA -1.107 60.256 61.300 0.106 0.000 1.098 67 I CB 2.273 40.340 38.000 0.111 0.000 1.266 67 I HN -0.235 nan 8.210 nan 0.000 0.434 68 V N 5.678 125.616 119.914 0.040 0.000 2.625 68 V HA -0.101 4.020 4.120 0.002 0.000 0.305 68 V C 0.625 176.528 176.094 -0.318 0.000 1.055 68 V CA 0.365 62.582 62.300 -0.140 0.000 1.209 68 V CB -0.015 31.676 31.823 -0.220 0.000 0.877 68 V HN 0.616 nan 8.190 nan 0.000 0.489 69 R N 5.369 125.684 120.500 -0.308 0.000 2.298 69 R HA 0.282 4.623 4.340 0.002 0.000 0.310 69 R C -1.061 174.908 176.300 -0.552 0.000 1.068 69 R CA -0.006 55.886 56.100 -0.347 0.000 0.957 69 R CB 0.139 30.243 30.300 -0.327 0.000 1.003 69 R HN 0.557 nan 8.270 nan 0.000 0.454 70 Y N 3.993 124.195 120.300 -0.164 0.000 2.334 70 Y HA 0.218 4.769 4.550 0.002 0.000 0.328 70 Y C 0.229 176.012 175.900 -0.195 0.000 1.130 70 Y CA -0.168 57.885 58.100 -0.079 0.000 1.163 70 Y CB 1.097 39.550 38.460 -0.012 0.000 1.207 70 Y HN 0.631 nan 8.280 nan 0.000 0.471 71 Y N -0.559 119.839 120.300 0.164 0.000 2.581 71 Y HA 0.190 4.742 4.550 0.004 0.000 0.271 71 Y C 0.135 176.112 175.900 0.129 0.000 1.100 71 Y CA 0.113 58.286 58.100 0.121 0.000 1.281 71 Y CB 1.042 39.561 38.460 0.098 0.000 1.237 71 Y HN 0.546 nan 8.280 nan 0.000 0.514 72 D N -1.213 119.357 120.400 0.284 0.000 2.728 72 D HA 0.259 4.900 4.640 0.002 0.000 0.249 72 D C -1.325 175.076 176.300 0.169 0.000 1.225 72 D CA -0.472 53.656 54.000 0.213 0.000 0.748 72 D CB 1.268 42.215 40.800 0.245 0.000 1.326 72 D HN -0.115 nan 8.370 nan 0.000 0.426 73 R N 1.065 121.639 120.500 0.124 0.000 2.637 73 R HA 0.916 5.257 4.340 0.002 0.000 0.291 73 R C -0.430 175.932 176.300 0.102 0.000 0.963 73 R CA -0.814 55.340 56.100 0.090 0.000 0.901 73 R CB 0.500 30.823 30.300 0.037 0.000 1.160 73 R HN 0.446 nan 8.270 nan 0.000 0.457 74 I N 2.483 123.118 120.570 0.109 0.000 2.478 74 I HA 0.436 4.607 4.170 0.002 0.000 0.287 74 I C -0.937 175.252 176.117 0.120 0.000 1.042 74 I CA -1.290 60.096 61.300 0.143 0.000 1.067 74 I CB 2.092 40.211 38.000 0.198 0.000 1.233 74 I HN 0.576 nan 8.210 nan 0.000 0.431 75 I N 5.541 126.165 120.570 0.091 0.000 2.315 75 I HA 0.220 4.391 4.170 0.002 0.000 0.291 75 I C 0.136 176.320 176.117 0.112 0.000 1.006 75 I CA 0.032 61.376 61.300 0.073 0.000 1.265 75 I CB 0.827 38.840 38.000 0.023 0.000 1.387 75 I HN 0.431 nan 8.210 nan 0.000 0.475 76 D N 6.420 126.889 120.400 0.116 0.000 2.479 76 D HA 0.265 4.906 4.640 0.002 0.000 0.247 76 D C 1.267 177.620 176.300 0.089 0.000 1.119 76 D CA -0.198 53.867 54.000 0.107 0.000 0.922 76 D CB 0.796 41.677 40.800 0.135 0.000 1.014 76 D HN 0.625 nan 8.370 nan 0.000 0.510 77 R N 1.760 122.328 120.500 0.113 0.000 2.193 77 R HA -0.087 4.254 4.340 0.002 0.000 0.229 77 R C 1.884 178.211 176.300 0.044 0.000 1.110 77 R CA 1.664 57.843 56.100 0.131 0.000 0.988 77 R CB -1.259 29.109 30.300 0.112 0.000 0.871 77 R HN 0.384 nan 8.270 nan 0.000 0.458 78 T N -0.123 114.447 114.554 0.027 0.000 2.777 78 T HA -0.054 4.297 4.350 0.002 0.000 0.266 78 T C 2.002 176.682 174.700 -0.033 0.000 1.040 78 T CA 1.671 63.774 62.100 0.004 0.000 1.141 78 T CB -0.305 68.574 68.868 0.018 0.000 0.868 78 T HN 0.806 nan 8.240 nan 0.000 0.444 79 N N 0.935 119.602 118.700 -0.054 0.000 2.238 79 N HA 0.260 5.001 4.740 0.002 0.000 0.222 79 N C 0.892 176.263 175.510 -0.232 0.000 1.133 79 N CA 0.657 53.644 53.050 -0.105 0.000 0.854 79 N CB -0.520 37.928 38.487 -0.065 0.000 1.041 79 N HN 0.499 nan 8.380 nan 0.000 0.510 80 T N -2.696 111.681 114.554 -0.294 0.000 3.708 80 T HA -0.192 4.159 4.350 0.002 0.000 0.375 80 T C -0.050 174.087 174.700 -0.939 0.000 0.763 80 T CA 1.142 62.779 62.100 -0.771 0.000 1.915 80 T CB -2.814 65.553 68.868 -0.835 0.000 1.783 80 T HN 0.490 nan 8.240 nan 0.000 0.734 81 T N 1.910 116.210 114.554 -0.423 0.000 2.807 81 T HA 0.671 5.022 4.350 0.002 0.000 0.279 81 T C -0.329 174.192 174.700 -0.298 0.000 0.993 81 T CA -0.895 60.949 62.100 -0.427 0.000 0.970 81 T CB 1.710 70.220 68.868 -0.597 0.000 0.950 81 T HN 0.525 nan 8.240 nan 0.000 0.441 82 L N 4.091 125.168 121.223 -0.244 0.000 2.282 82 L HA 0.585 4.926 4.340 0.002 0.000 0.288 82 L C -1.643 174.929 176.870 -0.496 0.000 1.033 82 L CA -0.607 54.094 54.840 -0.231 0.000 0.807 82 L CB 0.365 42.386 42.059 -0.064 0.000 1.209 82 L HN 0.604 nan 8.230 nan 0.000 0.423 83 Y N 5.437 125.603 120.300 -0.224 0.000 2.331 83 Y HA 0.569 5.120 4.550 0.001 0.000 0.338 83 Y C -0.228 175.592 175.900 -0.134 0.000 0.992 83 Y CA -0.542 57.347 58.100 -0.351 0.000 1.121 83 Y CB 1.426 39.455 38.460 -0.718 0.000 1.184 83 Y HN 0.422 nan 8.280 nan 0.000 0.469 84 I N 4.204 124.828 120.570 0.089 0.000 2.330 84 I HA 0.287 4.458 4.170 0.002 0.000 0.289 84 I C -0.776 175.488 176.117 0.244 0.000 1.001 84 I CA -0.617 60.772 61.300 0.150 0.000 1.193 84 I CB 1.019 39.086 38.000 0.111 0.000 1.345 84 I HN 0.292 nan 8.210 nan 0.000 0.461 85 V N 7.818 127.876 119.914 0.240 0.000 2.432 85 V HA 0.518 4.639 4.120 0.002 0.000 0.275 85 V C 0.303 176.560 176.094 0.271 0.000 1.043 85 V CA -0.324 62.099 62.300 0.205 0.000 0.925 85 V CB 1.056 32.929 31.823 0.083 0.000 0.985 85 V HN 0.787 nan 8.190 nan 0.000 0.466 86 M N 1.600 121.314 119.600 0.188 0.000 2.779 86 M HA 0.670 5.151 4.480 0.002 0.000 0.277 86 M C -0.412 175.987 176.300 0.165 0.000 1.284 86 M CA -0.909 54.495 55.300 0.174 0.000 0.801 86 M CB 1.832 34.337 32.600 -0.159 0.000 1.712 86 M HN 0.415 nan 8.290 nan 0.000 0.453 87 E N 0.957 121.281 120.200 0.206 0.000 2.481 87 E HA -0.053 4.298 4.350 0.002 0.000 0.263 87 E C -1.758 174.883 176.600 0.068 0.000 0.992 87 E CA 0.236 56.736 56.400 0.167 0.000 0.938 87 E CB 0.527 30.270 29.700 0.071 0.000 0.933 87 E HN 0.500 nan 8.360 nan 0.000 0.453 88 Y N 4.054 124.325 120.300 -0.050 0.000 2.327 88 Y HA 0.231 4.782 4.550 0.002 0.000 0.336 88 Y C -0.791 175.096 175.900 -0.023 0.000 1.035 88 Y CA -1.251 56.810 58.100 -0.066 0.000 1.165 88 Y CB 0.693 39.109 38.460 -0.073 0.000 1.181 88 Y HN 0.404 nan 8.280 nan 0.000 0.494 89 C N 7.719 126.722 119.300 -0.496 0.000 2.242 89 C HA 0.173 4.634 4.460 0.002 0.000 0.317 89 C C 1.303 175.928 174.990 -0.608 0.000 1.087 89 C CA -0.507 58.278 59.018 -0.388 0.000 1.535 89 C CB -1.188 26.483 27.740 -0.115 0.000 1.893 89 C HN 0.979 nan 8.230 nan 0.000 0.426 90 E N 1.232 121.003 120.200 -0.716 0.000 2.333 90 E HA -0.102 4.250 4.350 0.002 0.000 0.198 90 E C 1.736 178.232 176.600 -0.173 0.000 1.007 90 E CA 1.398 57.436 56.400 -0.603 0.000 0.845 90 E CB 0.057 29.633 29.700 -0.206 0.000 0.766 90 E HN 0.755 nan 8.360 nan 0.000 0.507 91 G N 0.500 109.248 108.800 -0.087 0.000 2.813 91 G HA2 0.321 4.282 3.960 0.002 0.000 0.209 91 G HA3 0.321 4.282 3.960 0.002 0.000 0.209 91 G C 0.830 175.763 174.900 0.054 0.000 1.150 91 G CA 0.072 45.179 45.100 0.011 0.000 0.785 91 G HN 0.633 nan 8.290 nan 0.000 0.535 92 G N 0.636 109.481 108.800 0.075 0.000 2.642 92 G HA2 -0.166 3.795 3.960 0.002 0.000 0.231 92 G HA3 -0.166 3.795 3.960 0.002 0.000 0.231 92 G C -0.280 174.765 174.900 0.242 0.000 1.338 92 G CA -0.017 45.188 45.100 0.176 0.000 0.883 92 G HN 0.732 nan 8.290 nan 0.000 0.570 93 D N -0.692 119.815 120.400 0.179 0.000 2.387 93 D HA 0.453 5.094 4.640 0.002 0.000 0.255 93 D C 1.450 177.713 176.300 -0.061 0.000 1.081 93 D CA -0.623 53.333 54.000 -0.074 0.000 0.994 93 D CB 1.783 42.508 40.800 -0.124 0.000 1.127 93 D HN 0.490 nan 8.370 nan 0.000 0.513 94 L N 1.065 122.203 121.223 -0.141 0.000 2.240 94 L HA 0.070 4.411 4.340 0.002 0.000 0.211 94 L C 2.391 179.248 176.870 -0.021 0.000 1.106 94 L CA 1.435 56.254 54.840 -0.034 0.000 0.793 94 L CB -0.817 41.210 42.059 -0.054 0.000 0.927 94 L HN 0.666 nan 8.230 nan 0.000 0.446 95 A N -1.320 121.466 122.820 -0.057 0.000 1.908 95 A HA -0.218 4.103 4.320 0.002 0.000 0.218 95 A C 2.392 179.976 177.584 -0.001 0.000 1.181 95 A CA 2.181 54.200 52.037 -0.030 0.000 0.627 95 A CB -0.860 18.119 19.000 -0.036 0.000 0.818 95 A HN 0.481 nan 8.150 nan 0.000 0.445 96 S N -0.617 115.090 115.700 0.012 0.000 2.402 96 S HA -0.078 4.393 4.470 0.002 0.000 0.229 96 S C 1.817 176.424 174.600 0.013 0.000 1.021 96 S CA 1.184 59.398 58.200 0.023 0.000 0.974 96 S CB -0.323 62.902 63.200 0.042 0.000 0.800 96 S HN 0.332 nan 8.310 nan 0.000 0.484 97 V N 1.810 121.731 119.914 0.012 0.000 2.358 97 V HA -0.125 3.996 4.120 0.002 0.000 0.246 97 V C 2.009 178.105 176.094 0.005 0.000 1.047 97 V CA 1.447 63.744 62.300 -0.004 0.000 1.035 97 V CB -0.514 31.310 31.823 0.002 0.000 0.658 97 V HN 0.435 nan 8.190 nan 0.000 0.452 98 I N -0.518 120.065 120.570 0.022 0.000 2.286 98 I HA -0.195 3.977 4.170 0.002 0.000 0.245 98 I C 2.536 178.659 176.117 0.011 0.000 1.104 98 I CA 1.557 62.872 61.300 0.026 0.000 1.397 98 I CB -0.411 37.602 38.000 0.022 0.000 1.072 98 I HN 0.280 nan 8.210 nan 0.000 0.417 99 T N 0.546 115.103 114.554 0.006 0.000 2.708 99 T HA -0.258 4.093 4.350 0.002 0.000 0.266 99 T C 1.949 176.647 174.700 -0.002 0.000 1.037 99 T CA 1.629 63.731 62.100 0.003 0.000 1.146 99 T CB -0.188 68.685 68.868 0.009 0.000 0.865 99 T HN 0.287 nan 8.240 nan 0.000 0.435 100 K N 0.519 120.917 120.400 -0.004 0.000 2.032 100 K HA -0.126 4.195 4.320 0.002 0.000 0.209 100 K C 2.498 179.084 176.600 -0.023 0.000 1.048 100 K CA 1.686 57.965 56.287 -0.013 0.000 0.927 100 K CB -0.708 31.782 32.500 -0.017 0.000 0.712 100 K HN 0.354 nan 8.250 nan 0.000 0.441 101 G N 0.125 108.913 108.800 -0.020 0.000 2.469 101 G HA2 -0.271 3.690 3.960 0.002 0.000 0.219 101 G HA3 -0.271 3.690 3.960 0.002 0.000 0.219 101 G C 1.425 176.294 174.900 -0.051 0.000 1.150 101 G CA 1.525 46.609 45.100 -0.027 0.000 0.763 101 G HN 0.392 nan 8.290 nan 0.000 0.561 102 T N 1.075 115.610 114.554 -0.032 0.000 2.720 102 T HA -0.039 4.312 4.350 0.002 0.000 0.268 102 T C 2.780 177.451 174.700 -0.049 0.000 1.037 102 T CA 2.519 64.595 62.100 -0.040 0.000 1.144 102 T CB -0.318 68.541 68.868 -0.015 0.000 0.864 102 T HN 0.610 nan 8.240 nan 0.000 0.444 103 K N 1.836 122.215 120.400 -0.035 0.000 1.973 103 K HA -0.056 4.265 4.320 0.002 0.000 0.210 103 K C 1.846 178.420 176.600 -0.044 0.000 1.045 103 K CA 1.660 57.929 56.287 -0.031 0.000 0.937 103 K CB -1.111 31.377 32.500 -0.019 0.000 0.721 103 K HN 0.607 nan 8.250 nan 0.000 0.438 104 E N -0.389 119.781 120.200 -0.049 0.000 2.505 104 E HA 0.133 4.484 4.350 0.002 0.000 0.197 104 E C 0.757 177.306 176.600 -0.084 0.000 1.111 104 E CA 0.303 56.670 56.400 -0.055 0.000 0.887 104 E CB -0.463 29.208 29.700 -0.048 0.000 0.913 104 E HN 0.513 nan 8.360 nan 0.000 0.517 105 R N 1.203 121.636 120.500 -0.111 0.000 3.301 105 R HA -0.237 4.104 4.340 0.002 0.000 0.249 105 R C 0.043 176.200 176.300 -0.239 0.000 0.964 105 R CA 1.641 57.632 56.100 -0.182 0.000 0.653 105 R CB -3.030 27.185 30.300 -0.142 0.000 1.043 105 R HN 0.280 nan 8.270 nan 0.000 0.454 106 Q N -0.300 119.375 119.800 -0.207 0.000 2.309 106 Q HA 0.640 4.981 4.340 0.002 0.000 0.270 106 Q C -0.756 175.179 176.000 -0.108 0.000 1.023 106 Q CA -0.779 54.927 55.803 -0.160 0.000 0.758 106 Q CB 1.003 29.695 28.738 -0.076 0.000 1.247 106 Q HN 0.546 nan 8.270 nan 0.000 0.455 107 Y N 2.513 122.818 120.300 0.008 0.000 2.379 107 Y HA 0.224 4.775 4.550 0.002 0.000 0.337 107 Y C 0.303 176.239 175.900 0.061 0.000 1.238 107 Y CA -0.644 57.487 58.100 0.052 0.000 1.405 107 Y CB 0.778 39.270 38.460 0.053 0.000 1.310 107 Y HN 0.454 nan 8.280 nan 0.000 0.569 108 L N 2.623 124.040 121.223 0.323 0.000 2.417 108 L HA 0.107 4.448 4.340 0.002 0.000 0.268 108 L C -0.154 176.885 176.870 0.282 0.000 1.158 108 L CA -0.654 54.322 54.840 0.226 0.000 0.819 108 L CB 0.213 42.419 42.059 0.245 0.000 1.112 108 L HN 0.564 nan 8.230 nan 0.000 0.458 109 D N 1.500 122.021 120.400 0.201 0.000 2.488 109 D HA -0.079 4.562 4.640 0.002 0.000 0.238 109 D C 0.932 177.407 176.300 0.293 0.000 1.138 109 D CA 0.214 54.332 54.000 0.195 0.000 0.873 109 D CB 0.964 41.858 40.800 0.157 0.000 1.183 109 D HN 0.585 nan 8.370 nan 0.000 0.458 110 E N 1.678 122.037 120.200 0.266 0.000 2.130 110 E HA -0.250 4.101 4.350 0.002 0.000 0.196 110 E C 1.139 177.836 176.600 0.161 0.000 0.998 110 E CA 1.196 57.754 56.400 0.264 0.000 0.806 110 E CB 0.262 30.088 29.700 0.211 0.000 0.738 110 E HN 0.348 nan 8.360 nan 0.000 0.459 111 E N -0.194 120.122 120.200 0.193 0.000 2.118 111 E HA -0.205 4.146 4.350 0.002 0.000 0.195 111 E C 1.821 178.546 176.600 0.208 0.000 0.992 111 E CA 0.986 57.526 56.400 0.234 0.000 0.804 111 E CB -0.330 29.532 29.700 0.271 0.000 0.741 111 E HN 0.386 nan 8.360 nan 0.000 0.458 112 F N 1.066 121.061 119.950 0.076 0.000 2.163 112 F HA -0.141 4.388 4.527 0.003 0.000 0.297 112 F C 2.189 177.979 175.800 -0.017 0.000 1.094 112 F CA 0.741 58.766 58.000 0.042 0.000 1.290 112 F CB -0.186 38.842 39.000 0.046 0.000 1.017 112 F HN -0.227 nan 8.300 nan 0.000 0.483 113 V N 1.012 120.896 119.914 -0.050 0.000 2.407 113 V HA -0.310 3.811 4.120 0.002 0.000 0.248 113 V C 2.484 178.393 176.094 -0.308 0.000 1.055 113 V CA 1.935 64.097 62.300 -0.231 0.000 1.049 113 V CB -0.815 30.904 31.823 -0.174 0.000 0.662 113 V HN 0.381 nan 8.190 nan 0.000 0.455 114 L N -0.636 120.415 121.223 -0.287 0.000 2.056 114 L HA -0.130 4.211 4.340 0.002 0.000 0.207 114 L C 2.834 179.405 176.870 -0.498 0.000 1.078 114 L CA 1.492 56.041 54.840 -0.484 0.000 0.749 114 L CB -0.643 40.937 42.059 -0.797 0.000 0.901 114 L HN 0.249 nan 8.230 nan 0.000 0.433 115 R N -0.296 120.007 120.500 -0.329 0.000 2.083 115 R HA -0.140 4.201 4.340 0.002 0.000 0.237 115 R C 2.241 178.360 176.300 -0.301 0.000 1.137 115 R CA 1.422 57.392 56.100 -0.215 0.000 0.951 115 R CB -0.753 29.493 30.300 -0.089 0.000 0.851 115 R HN 0.208 nan 8.270 nan 0.000 0.434 116 V N 1.759 121.406 119.914 -0.445 0.000 2.295 116 V HA -0.285 3.836 4.120 0.002 0.000 0.246 116 V C 2.487 178.408 176.094 -0.289 0.000 1.049 116 V CA 1.928 63.985 62.300 -0.404 0.000 1.024 116 V CB -0.465 31.036 31.823 -0.536 0.000 0.648 116 V HN 0.356 nan 8.190 nan 0.000 0.447 117 M N -0.127 119.295 119.600 -0.297 0.000 2.080 117 M HA -0.219 4.262 4.480 0.002 0.000 0.260 117 M C 2.212 178.378 176.300 -0.224 0.000 1.068 117 M CA 2.561 57.714 55.300 -0.245 0.000 1.109 117 M CB -0.411 32.037 32.600 -0.253 0.000 1.342 117 M HN 0.407 nan 8.290 nan 0.000 0.405 118 T N 0.659 115.054 114.554 -0.265 0.000 2.674 118 T HA -0.198 4.153 4.350 0.002 0.000 0.265 118 T C 1.751 176.315 174.700 -0.227 0.000 1.039 118 T CA 1.883 63.814 62.100 -0.282 0.000 1.150 118 T CB -0.368 68.261 68.868 -0.398 0.000 0.864 118 T HN 0.560 nan 8.240 nan 0.000 0.427 119 Q N 0.300 119.983 119.800 -0.194 0.000 2.119 119 Q HA 0.085 4.427 4.340 0.002 0.000 0.201 119 Q C 2.451 178.403 176.000 -0.080 0.000 0.972 119 Q CA 0.884 56.624 55.803 -0.105 0.000 0.847 119 Q CB -0.303 28.390 28.738 -0.075 0.000 0.903 119 Q HN 0.472 nan 8.270 nan 0.000 0.433 120 L N 0.002 121.157 121.223 -0.115 0.000 2.156 120 L HA -0.124 4.217 4.340 0.002 0.000 0.208 120 L C 2.271 179.071 176.870 -0.116 0.000 1.095 120 L CA 1.010 55.786 54.840 -0.106 0.000 0.770 120 L CB -0.493 41.496 42.059 -0.116 0.000 0.914 120 L HN 0.231 nan 8.230 nan 0.000 0.439 121 T N 0.335 114.816 114.554 -0.121 0.000 2.821 121 T HA -0.126 4.225 4.350 0.002 0.000 0.267 121 T C 1.989 176.623 174.700 -0.109 0.000 1.046 121 T CA 1.107 63.139 62.100 -0.114 0.000 1.139 121 T CB -0.174 68.633 68.868 -0.101 0.000 0.871 121 T HN 0.175 nan 8.240 nan 0.000 0.454 122 L N 0.772 121.950 121.223 -0.076 0.000 2.056 122 L HA -0.045 4.296 4.340 0.002 0.000 0.207 122 L C 3.031 179.807 176.870 -0.156 0.000 1.078 122 L CA 1.094 55.917 54.840 -0.028 0.000 0.749 122 L CB -0.663 41.459 42.059 0.105 0.000 0.901 122 L HN 0.228 nan 8.230 nan 0.000 0.433 123 A N 0.156 122.873 122.820 -0.172 0.000 1.883 123 A HA -0.208 4.113 4.320 0.002 0.000 0.217 123 A C 2.277 179.684 177.584 -0.294 0.000 1.186 123 A CA 1.614 53.480 52.037 -0.286 0.000 0.624 123 A CB -0.784 18.134 19.000 -0.136 0.000 0.822 123 A HN 0.351 nan 8.150 nan 0.000 0.444 124 L N -0.701 120.364 121.223 -0.264 0.000 2.017 124 L HA -0.234 4.107 4.340 0.002 0.000 0.208 124 L C 2.684 179.214 176.870 -0.566 0.000 1.073 124 L CA 2.072 56.667 54.840 -0.407 0.000 0.745 124 L CB -0.448 41.380 42.059 -0.385 0.000 0.894 124 L HN 0.544 nan 8.230 nan 0.000 0.432 125 K N 0.284 120.474 120.400 -0.351 0.000 2.113 125 K HA -0.287 4.034 4.320 0.002 0.000 0.208 125 K C 2.010 178.520 176.600 -0.150 0.000 1.047 125 K CA 1.943 58.108 56.287 -0.203 0.000 0.928 125 K CB 0.028 32.480 32.500 -0.079 0.000 0.716 125 K HN 0.126 nan 8.250 nan 0.000 0.446 126 E N 0.548 120.614 120.200 -0.223 0.000 2.047 126 E HA -0.143 4.208 4.350 0.002 0.000 0.191 126 E C 1.835 178.369 176.600 -0.110 0.000 0.987 126 E CA 1.833 58.122 56.400 -0.186 0.000 0.799 126 E CB -0.529 28.918 29.700 -0.421 0.000 0.752 126 E HN 0.428 nan 8.360 nan 0.000 0.449 127 C N 0.411 119.622 119.300 -0.148 0.000 2.401 127 C HA -0.141 4.320 4.460 0.002 0.000 0.276 127 C C 2.475 177.511 174.990 0.076 0.000 1.233 127 C CA 1.316 60.306 59.018 -0.046 0.000 1.753 127 C CB -1.598 26.109 27.740 -0.056 0.000 2.029 127 C HN 0.562 nan 8.230 nan 0.000 0.478 128 H N -0.321 118.734 119.070 -0.025 0.000 2.353 128 H HA -0.144 4.412 4.556 0.000 0.000 0.300 128 H C 2.627 177.951 175.328 -0.007 0.000 1.090 128 H CA 1.239 57.280 56.048 -0.012 0.000 1.327 128 H CB -0.123 29.634 29.762 -0.009 0.000 1.383 128 H HN 0.408 nan 8.280 nan 0.000 0.508 129 R N 1.212 121.784 120.500 0.119 0.000 2.083 129 R HA -0.094 4.247 4.340 0.002 0.000 0.237 129 R C 1.888 178.218 176.300 0.050 0.000 1.137 129 R CA 1.405 57.546 56.100 0.068 0.000 0.951 129 R CB -0.098 30.230 30.300 0.046 0.000 0.851 129 R HN 0.210 nan 8.270 nan 0.000 0.434 130 R N 0.989 121.514 120.500 0.042 0.000 4.902 130 R HA 0.180 4.521 4.340 0.002 0.000 0.201 130 R C -0.513 175.808 176.300 0.035 0.000 2.020 130 R CA 0.428 56.548 56.100 0.033 0.000 1.674 130 R CB -0.569 29.746 30.300 0.025 0.000 1.349 130 R HN 0.239 nan 8.270 nan 0.000 0.813 141 D N 1.857 122.253 120.400 -0.007 0.000 2.339 141 D HA 0.110 4.751 4.640 0.002 0.000 0.256 141 D C -0.591 175.685 176.300 -0.040 0.000 1.214 141 D CA -0.183 53.799 54.000 -0.031 0.000 0.877 141 D CB 0.974 41.722 40.800 -0.085 0.000 1.111 141 D HN 0.198 nan 8.370 nan 0.000 0.478 142 L N 5.020 126.254 121.223 0.018 0.000 2.423 142 L HA 0.200 4.541 4.340 0.002 0.000 0.249 142 L C -0.059 176.866 176.870 0.092 0.000 1.276 142 L CA 0.045 54.910 54.840 0.040 0.000 1.199 142 L CB -0.858 41.244 42.059 0.071 0.000 1.407 142 L HN 0.327 nan 8.230 nan 0.000 0.410 143 K N 1.496 121.875 120.400 -0.035 0.000 2.443 143 K HA 0.656 4.977 4.320 0.002 0.000 0.251 143 K C -2.576 173.939 176.600 -0.141 0.000 0.972 143 K CA -1.863 54.360 56.287 -0.107 0.000 0.833 143 K CB 1.225 33.569 32.500 -0.260 0.000 1.317 143 K HN -0.233 nan 8.250 nan 0.000 0.441 144 P HA -0.217 nan 4.420 nan 0.000 0.215 144 P C 1.022 178.191 177.300 -0.218 0.000 1.153 144 P CA 1.841 64.868 63.100 -0.122 0.000 0.853 144 P CB -0.011 31.648 31.700 -0.069 0.000 0.788 145 A N -0.886 121.803 122.820 -0.219 0.000 2.178 145 A HA -0.158 4.163 4.320 0.002 0.000 0.218 145 A C 1.928 179.273 177.584 -0.397 0.000 1.157 145 A CA 1.586 53.492 52.037 -0.218 0.000 0.689 145 A CB -1.286 17.641 19.000 -0.121 0.000 0.787 145 A HN 0.160 nan 8.150 nan 0.000 0.465 146 N N -0.769 117.636 118.700 -0.492 0.000 2.234 146 N HA 0.181 4.922 4.740 0.002 0.000 0.227 146 N C -1.005 174.215 175.510 -0.483 0.000 1.151 146 N CA 0.112 52.842 53.050 -0.533 0.000 0.865 146 N CB 0.508 38.694 38.487 -0.501 0.000 1.066 146 N HN 0.021 nan 8.380 nan 0.000 0.515 147 V N 1.571 121.062 119.914 -0.706 0.000 2.487 147 V HA 0.517 4.638 4.120 0.002 0.000 0.298 147 V C -0.824 174.875 176.094 -0.657 0.000 1.028 147 V CA -0.689 61.342 62.300 -0.448 0.000 0.860 147 V CB 0.965 32.656 31.823 -0.220 0.000 0.991 147 V HN -0.056 nan 8.190 nan 0.000 0.427 148 F N 4.137 124.120 119.950 0.055 0.000 2.538 148 F HA 0.711 5.238 4.527 0.000 0.000 0.325 148 F C -0.104 175.721 175.800 0.042 0.000 1.066 148 F CA -0.895 57.137 58.000 0.054 0.000 0.946 148 F CB 1.720 40.751 39.000 0.051 0.000 1.199 148 F HN 0.164 nan 8.300 nan 0.000 0.473 149 L N 2.360 123.713 121.223 0.217 0.000 2.322 149 L HA 0.425 4.766 4.340 0.002 0.000 0.281 149 L C -0.443 176.474 176.870 0.078 0.000 1.014 149 L CA -0.932 53.996 54.840 0.146 0.000 0.815 149 L CB 1.394 43.545 42.059 0.153 0.000 1.247 149 L HN 0.648 nan 8.230 nan 0.000 0.421 150 D N 1.821 122.256 120.400 0.059 0.000 2.475 150 D HA 0.163 4.804 4.640 0.002 0.000 0.286 150 D C 1.029 177.342 176.300 0.021 0.000 1.205 150 D CA -0.259 53.744 54.000 0.006 0.000 1.092 150 D CB 0.589 41.404 40.800 0.024 0.000 1.147 150 D HN 0.480 nan 8.370 nan 0.000 0.575 151 G N -1.851 106.967 108.800 0.029 0.000 3.088 151 G HA2 0.067 4.028 3.960 0.002 0.000 0.217 151 G HA3 0.067 4.028 3.960 0.002 0.000 0.217 151 G C 0.458 175.398 174.900 0.066 0.000 1.159 151 G CA -0.347 44.780 45.100 0.046 0.000 0.760 151 G HN 0.369 nan 8.290 nan 0.000 0.550 152 K N 0.178 120.627 120.400 0.081 0.000 2.792 152 K HA 0.243 4.564 4.320 0.002 0.000 0.207 152 K C 0.330 177.001 176.600 0.117 0.000 1.103 152 K CA -0.307 56.037 56.287 0.094 0.000 1.048 152 K CB 0.576 33.139 32.500 0.105 0.000 0.777 152 K HN 0.153 nan 8.250 nan 0.000 0.468 153 Q N 0.035 119.908 119.800 0.122 0.000 2.493 153 Q HA -0.164 4.177 4.340 0.002 0.000 0.260 153 Q C -0.723 175.369 176.000 0.154 0.000 0.905 153 Q CA 0.466 56.364 55.803 0.157 0.000 1.140 153 Q CB -1.230 27.605 28.738 0.162 0.000 1.435 153 Q HN 0.394 nan 8.270 nan 0.000 0.581 154 N N 0.127 118.904 118.700 0.127 0.000 2.492 154 N HA 0.521 5.262 4.740 0.002 0.000 0.289 154 N C -0.403 175.160 175.510 0.087 0.000 1.133 154 N CA -0.317 52.795 53.050 0.103 0.000 0.961 154 N CB 1.692 40.232 38.487 0.088 0.000 1.186 154 N HN -0.082 nan 8.380 nan 0.000 0.493 155 V N 1.546 121.493 119.914 0.056 0.000 2.540 155 V HA 0.426 4.547 4.120 0.002 0.000 0.302 155 V C -0.274 175.850 176.094 0.051 0.000 1.035 155 V CA -0.659 61.663 62.300 0.038 0.000 0.873 155 V CB 1.503 33.300 31.823 -0.043 0.000 0.992 155 V HN 0.532 nan 8.190 nan 0.000 0.428 156 K N 3.655 124.112 120.400 0.095 0.000 2.443 156 K HA 0.611 4.932 4.320 0.002 0.000 0.252 156 K C -1.273 175.439 176.600 0.185 0.000 0.933 156 K CA -0.690 55.673 56.287 0.128 0.000 0.792 156 K CB 2.333 34.913 32.500 0.133 0.000 1.185 156 K HN 0.484 nan 8.250 nan 0.000 0.425 157 L N 2.532 123.839 121.223 0.140 0.000 2.331 157 L HA 0.483 4.824 4.340 0.002 0.000 0.278 157 L C 0.297 177.330 176.870 0.271 0.000 1.106 157 L CA 0.555 55.486 54.840 0.153 0.000 0.824 157 L CB 0.902 42.998 42.059 0.062 0.000 1.142 157 L HN 0.747 nan 8.230 nan 0.000 0.443 158 G N 2.389 111.435 108.800 0.411 0.000 2.532 158 G HA2 0.321 4.282 3.960 0.002 0.000 0.291 158 G HA3 0.321 4.282 3.960 0.002 0.000 0.291 158 G C -0.004 175.166 174.900 0.449 0.000 1.349 158 G CA 0.304 45.736 45.100 0.554 0.000 1.038 158 G HN 0.764 nan 8.290 nan 0.000 0.518 159 D N -2.373 118.380 120.400 0.587 0.000 2.379 159 D HA 0.045 4.686 4.640 0.002 0.000 0.208 159 D C 0.405 176.936 176.300 0.385 0.000 1.065 159 D CA -0.172 54.058 54.000 0.384 0.000 0.848 159 D CB -0.060 40.884 40.800 0.241 0.000 0.949 159 D HN 0.222 nan 8.370 nan 0.000 0.509 160 F N 0.115 120.148 119.950 0.138 0.000 2.371 160 F HA 0.795 5.322 4.527 0.000 0.000 0.343 160 F C 0.465 176.315 175.800 0.085 0.000 1.150 160 F CA -1.246 56.814 58.000 0.100 0.000 1.220 160 F CB 0.787 39.854 39.000 0.111 0.000 1.475 160 F HN 0.147 nan 8.300 nan 0.000 0.521 178 G N 1.245 110.037 108.800 -0.014 0.000 2.606 178 G HA2 0.432 4.393 3.960 0.002 0.000 0.252 178 G HA3 0.432 4.393 3.960 0.002 0.000 0.252 178 G C -0.005 174.836 174.900 -0.097 0.000 1.206 178 G CA 0.489 45.570 45.100 -0.031 0.000 0.861 178 G HN 0.211 nan 8.290 nan 0.000 0.561 179 T N 2.148 116.582 114.554 -0.199 0.000 2.832 179 T HA 0.376 4.727 4.350 0.002 0.000 0.296 179 T C -2.125 172.314 174.700 -0.435 0.000 0.968 179 T CA -0.620 61.248 62.100 -0.386 0.000 1.107 179 T CB 1.539 69.998 68.868 -0.682 0.000 0.916 179 T HN 0.281 nan 8.240 nan 0.000 0.517 180 P HA 0.235 nan 4.420 nan 0.000 0.225 180 P C 0.060 177.347 177.300 -0.022 0.000 1.813 180 P CA -0.351 62.678 63.100 -0.118 0.000 1.013 180 P CB -0.437 31.227 31.700 -0.060 0.000 1.961 181 Y N -0.437 119.927 120.300 0.107 0.000 2.241 181 Y HA -0.236 4.315 4.550 0.001 0.000 0.286 181 Y C 1.317 177.523 175.900 0.511 0.000 1.166 181 Y CA 1.307 59.563 58.100 0.260 0.000 1.203 181 Y CB -0.527 38.078 38.460 0.243 0.000 0.977 181 Y HN 0.219 nan 8.280 nan 0.000 0.529 182 Y N -1.489 118.968 120.300 0.263 0.000 2.457 182 Y HA 0.309 4.860 4.550 0.001 0.000 0.263 182 Y C 1.393 177.479 175.900 0.311 0.000 1.164 182 Y CA -0.787 57.484 58.100 0.285 0.000 1.274 182 Y CB -1.188 37.377 38.460 0.175 0.000 1.097 182 Y HN 0.015 nan 8.280 nan 0.000 0.523 183 M N 0.907 120.691 119.600 0.307 0.000 2.252 183 M HA 0.341 4.822 4.480 0.002 0.000 0.348 183 M C 0.871 177.105 176.300 -0.110 0.000 1.334 183 M CA -0.148 55.204 55.300 0.086 0.000 1.071 183 M CB -1.171 31.430 32.600 0.002 0.000 1.763 183 M HN 0.353 nan 8.290 nan 0.000 0.452 184 S N 2.939 118.414 115.700 -0.376 0.000 2.617 184 S HA 0.611 5.082 4.470 0.002 0.000 0.269 184 S C -1.994 172.163 174.600 -0.738 0.000 1.292 184 S CA -1.073 56.505 58.200 -1.037 0.000 1.010 184 S CB 0.630 63.369 63.200 -0.769 0.000 0.944 184 S HN 0.636 nan 8.310 nan 0.000 0.536 185 P HA -0.178 nan 4.420 nan 0.000 0.216 185 P C 1.606 178.704 177.300 -0.336 0.000 1.150 185 P CA 1.371 64.152 63.100 -0.532 0.000 0.843 185 P CB -0.005 31.382 31.700 -0.522 0.000 0.787 186 E N -0.484 119.526 120.200 -0.317 0.000 2.051 186 E HA -0.147 4.204 4.350 0.002 0.000 0.189 186 E C 1.933 178.434 176.600 -0.166 0.000 0.979 186 E CA 1.353 57.634 56.400 -0.197 0.000 0.803 186 E CB -1.517 28.089 29.700 -0.156 0.000 0.761 186 E HN 0.227 nan 8.360 nan 0.000 0.451 187 Q N 0.825 120.515 119.800 -0.184 0.000 2.431 187 Q HA 0.297 4.638 4.340 0.002 0.000 0.210 187 Q C 1.644 177.567 176.000 -0.128 0.000 0.958 187 Q CA 1.072 56.797 55.803 -0.129 0.000 0.957 187 Q CB -0.702 27.973 28.738 -0.106 0.000 1.007 187 Q HN 0.485 nan 8.270 nan 0.000 0.511 188 M N -1.317 118.188 119.600 -0.159 0.000 2.304 188 M HA 0.237 4.718 4.480 0.002 0.000 0.281 188 M C 0.376 176.607 176.300 -0.115 0.000 1.014 188 M CA 0.496 55.713 55.300 -0.139 0.000 1.054 188 M CB 0.978 33.471 32.600 -0.178 0.000 1.551 188 M HN 0.384 nan 8.290 nan 0.000 0.548 189 N N 0.115 118.746 118.700 -0.115 0.000 2.604 189 N HA 0.347 5.088 4.740 0.002 0.000 0.234 189 N C -0.044 175.422 175.510 -0.073 0.000 1.064 189 N CA 0.171 53.168 53.050 -0.088 0.000 1.202 189 N CB 0.489 38.923 38.487 -0.089 0.000 1.575 189 N HN 0.031 nan 8.380 nan 0.000 0.619 195 E N 1.225 121.341 120.200 -0.140 0.000 2.204 195 E HA -0.084 4.267 4.350 0.002 0.000 0.194 195 E C 0.734 177.329 176.600 -0.009 0.000 0.989 195 E CA 0.693 56.966 56.400 -0.213 0.000 0.824 195 E CB 0.263 29.680 29.700 -0.472 0.000 0.756 195 E HN 0.409 nan 8.360 nan 0.000 0.477 196 K N 0.583 120.986 120.400 0.005 0.000 2.283 196 K HA 0.010 4.331 4.320 0.002 0.000 0.202 196 K C 2.094 178.742 176.600 0.080 0.000 1.048 196 K CA 0.522 56.841 56.287 0.054 0.000 0.948 196 K CB -0.134 32.391 32.500 0.041 0.000 0.742 196 K HN -0.019 nan 8.250 nan 0.000 0.458 197 S N 1.717 117.444 115.700 0.046 0.000 2.382 197 S HA -0.126 4.346 4.470 0.002 0.000 0.228 197 S C 1.284 175.965 174.600 0.135 0.000 1.027 197 S CA 1.299 59.533 58.200 0.057 0.000 0.991 197 S CB -0.129 63.072 63.200 0.000 0.000 0.823 197 S HN 0.296 nan 8.310 nan 0.000 0.469 198 D N 1.446 121.925 120.400 0.132 0.000 2.144 198 D HA -0.022 4.619 4.640 0.002 0.000 0.200 198 D C 1.867 178.244 176.300 0.128 0.000 0.978 198 D CA 0.638 54.728 54.000 0.150 0.000 0.833 198 D CB -0.237 40.691 40.800 0.213 0.000 0.961 198 D HN 0.275 nan 8.370 nan 0.000 0.470 199 I N 0.521 121.169 120.570 0.130 0.000 2.226 199 I HA -0.227 3.944 4.170 0.002 0.000 0.245 199 I C 2.418 178.585 176.117 0.083 0.000 1.100 199 I CA 0.772 62.123 61.300 0.085 0.000 1.374 199 I CB -1.141 36.910 38.000 0.086 0.000 1.057 199 I HN 0.285 nan 8.210 nan 0.000 0.413 200 W N 2.439 123.712 121.300 -0.044 0.000 2.335 200 W HA -0.232 4.428 4.660 0.001 0.000 0.311 200 W C 2.517 178.962 176.519 -0.125 0.000 1.213 200 W CA 1.986 59.287 57.345 -0.073 0.000 1.274 200 W CB -0.439 28.993 29.460 -0.046 0.000 1.148 200 W HN 0.103 nan 8.180 nan 0.000 0.498 201 S N 1.366 117.183 115.700 0.195 0.000 2.382 201 S HA -0.231 4.240 4.470 0.002 0.000 0.228 201 S C 1.730 176.227 174.600 -0.171 0.000 1.027 201 S CA 1.520 59.750 58.200 0.051 0.000 0.991 201 S CB -0.838 62.493 63.200 0.218 0.000 0.823 201 S HN 0.293 nan 8.310 nan 0.000 0.469 202 L N 2.259 123.419 121.223 -0.106 0.000 2.093 202 L HA 0.065 4.406 4.340 0.002 0.000 0.208 202 L C 2.216 178.931 176.870 -0.258 0.000 1.085 202 L CA 1.875 56.627 54.840 -0.148 0.000 0.755 202 L CB -1.286 40.712 42.059 -0.101 0.000 0.904 202 L HN 0.278 nan 8.230 nan 0.000 0.435 203 G N -1.039 107.572 108.800 -0.316 0.000 2.446 203 G HA2 -0.296 3.665 3.960 0.002 0.000 0.217 203 G HA3 -0.296 3.665 3.960 0.002 0.000 0.217 203 G C 1.591 176.166 174.900 -0.542 0.000 1.168 203 G CA 1.068 45.917 45.100 -0.418 0.000 0.771 203 G HN 0.535 nan 8.290 nan 0.000 0.551 204 C N -0.120 118.730 119.300 -0.751 0.000 2.429 204 C HA 0.044 4.506 4.460 0.002 0.000 0.277 204 C C 2.765 177.301 174.990 -0.756 0.000 1.262 204 C CA 0.792 59.248 59.018 -0.936 0.000 1.733 204 C CB -1.066 25.850 27.740 -1.373 0.000 2.010 204 C HN 0.513 nan 8.230 nan 0.000 0.483 205 L N 0.257 121.106 121.223 -0.623 0.000 2.027 205 L HA -0.116 4.225 4.340 0.002 0.000 0.206 205 L C 2.403 179.173 176.870 -0.167 0.000 1.074 205 L CA 1.689 56.411 54.840 -0.196 0.000 0.745 205 L CB -0.335 41.711 42.059 -0.022 0.000 0.898 205 L HN 0.323 nan 8.230 nan 0.000 0.433 206 L N -1.392 119.697 121.223 -0.225 0.000 2.056 206 L HA -0.252 4.089 4.340 0.002 0.000 0.207 206 L C 2.579 179.291 176.870 -0.262 0.000 1.078 206 L CA 1.345 56.042 54.840 -0.238 0.000 0.749 206 L CB -0.934 40.970 42.059 -0.259 0.000 0.901 206 L HN 0.307 nan 8.230 nan 0.000 0.433 207 Y N 1.172 121.228 120.300 -0.407 0.000 2.114 207 Y HA -0.340 4.211 4.550 0.001 0.000 0.282 207 Y C 2.670 178.367 175.900 -0.338 0.000 1.165 207 Y CA 2.134 59.976 58.100 -0.431 0.000 1.148 207 Y CB -0.227 37.897 38.460 -0.561 0.000 0.972 207 Y HN 0.224 nan 8.280 nan 0.000 0.504 208 E N -0.219 119.988 120.200 0.010 0.000 2.150 208 E HA -0.185 4.166 4.350 0.002 0.000 0.193 208 E C 2.271 178.843 176.600 -0.046 0.000 0.985 208 E CA 0.964 57.377 56.400 0.022 0.000 0.814 208 E CB -0.281 29.444 29.700 0.043 0.000 0.752 208 E HN 0.575 nan 8.360 nan 0.000 0.466 209 L N 0.207 121.376 121.223 -0.091 0.000 2.042 209 L HA -0.264 4.077 4.340 0.002 0.000 0.210 209 L C 2.596 179.390 176.870 -0.127 0.000 1.076 209 L CA 1.207 56.006 54.840 -0.069 0.000 0.749 209 L CB -0.325 41.683 42.059 -0.085 0.000 0.893 209 L HN 0.431 nan 8.230 nan 0.000 0.432 210 C N -0.827 118.255 119.300 -0.364 0.000 2.489 210 C HA -0.043 4.418 4.460 0.002 0.000 0.279 210 C C 2.900 177.676 174.990 -0.357 0.000 1.266 210 C CA 0.743 59.377 59.018 -0.641 0.000 1.707 210 C CB -0.925 26.127 27.740 -1.147 0.000 2.059 210 C HN 0.613 nan 8.230 nan 0.000 0.481 211 A N -0.702 121.909 122.820 -0.347 0.000 2.132 211 A HA 0.369 4.690 4.320 0.002 0.000 0.213 211 A C 1.309 178.965 177.584 0.120 0.000 1.154 211 A CA 0.408 52.344 52.037 -0.168 0.000 0.753 211 A CB -0.385 18.447 19.000 -0.280 0.000 0.826 211 A HN 0.660 nan 8.150 nan 0.000 0.469 212 L N -2.114 119.164 121.223 0.092 0.000 4.560 212 L HA -0.216 4.125 4.340 0.002 0.000 0.415 212 L C -0.016 176.883 176.870 0.049 0.000 1.123 212 L CA 0.799 55.698 54.840 0.098 0.000 0.991 212 L CB -2.279 39.865 42.059 0.142 0.000 2.127 212 L HN 0.816 nan 8.230 nan 0.000 0.765 213 M N -3.314 116.313 119.600 0.044 0.000 2.534 213 M HA 0.749 5.230 4.480 0.002 0.000 0.280 213 M C -3.020 173.291 176.300 0.018 0.000 1.217 213 M CA -1.830 53.471 55.300 0.001 0.000 0.893 213 M CB 2.333 34.943 32.600 0.017 0.000 1.730 213 M HN -0.326 nan 8.290 nan 0.000 0.483 214 P HA 0.358 nan 4.420 nan 0.000 0.274 214 P C -2.311 174.765 177.300 -0.373 0.000 1.246 214 P CA -1.040 61.953 63.100 -0.179 0.000 0.795 214 P CB -0.160 31.414 31.700 -0.211 0.000 1.006 215 P HA -0.015 nan 4.420 nan 0.000 0.217 215 P C -0.364 176.335 177.300 -1.003 0.000 1.151 215 P CA 1.417 63.611 63.100 -1.509 0.000 0.828 215 P CB 0.012 30.420 31.700 -2.154 0.000 0.788 216 F N -0.133 119.719 119.950 -0.163 0.000 2.493 216 F HA 0.473 5.001 4.527 0.001 0.000 0.329 216 F C 0.663 176.529 175.800 0.111 0.000 1.126 216 F CA -0.741 57.264 58.000 0.008 0.000 0.937 216 F CB 1.273 40.318 39.000 0.074 0.000 1.146 216 F HN -0.308 nan 8.300 nan 0.000 0.442 217 T N 0.068 114.759 114.554 0.229 0.000 2.907 217 T HA 0.985 5.336 4.350 0.002 0.000 0.292 217 T C -0.762 173.960 174.700 0.037 0.000 1.043 217 T CA -0.814 61.403 62.100 0.196 0.000 1.003 217 T CB 2.113 71.013 68.868 0.053 0.000 1.084 217 T HN 1.145 nan 8.240 nan 0.000 0.483 218 A N 0.818 123.596 122.820 -0.070 0.000 2.567 218 A HA 0.670 4.992 4.320 0.002 0.000 0.291 218 A C -0.494 176.912 177.584 -0.297 0.000 1.048 218 A CA -0.986 50.913 52.037 -0.230 0.000 0.661 218 A CB 0.116 19.081 19.000 -0.060 0.000 1.288 218 A HN 0.731 nan 8.150 nan 0.000 0.424 219 F N 1.042 121.024 119.950 0.054 0.000 2.619 219 F HA 0.185 4.713 4.527 0.002 0.000 0.293 219 F C 1.518 177.320 175.800 0.003 0.000 1.119 219 F CA 1.186 59.207 58.000 0.035 0.000 1.445 219 F CB 0.449 39.471 39.000 0.037 0.000 1.119 219 F HN 0.601 nan 8.300 nan 0.000 0.573 220 S N -1.102 114.676 115.700 0.131 0.000 2.599 220 S HA 0.233 4.704 4.470 0.002 0.000 0.294 220 S C 0.458 175.055 174.600 -0.006 0.000 1.094 220 S CA -0.802 57.431 58.200 0.055 0.000 0.931 220 S CB 1.996 65.233 63.200 0.062 0.000 1.093 220 S HN 0.202 nan 8.310 nan 0.000 0.488 221 Q N 0.993 120.775 119.800 -0.030 0.000 2.170 221 Q HA -0.140 4.201 4.340 0.002 0.000 0.203 221 Q C 1.934 177.910 176.000 -0.041 0.000 0.976 221 Q CA 1.631 57.402 55.803 -0.054 0.000 0.858 221 Q CB -0.176 28.528 28.738 -0.057 0.000 0.907 221 Q HN 0.810 nan 8.270 nan 0.000 0.433 222 K N 0.459 120.846 120.400 -0.022 0.000 2.057 222 K HA -0.235 4.086 4.320 0.002 0.000 0.207 222 K C 1.985 178.577 176.600 -0.014 0.000 1.049 222 K CA 1.641 57.916 56.287 -0.019 0.000 0.931 222 K CB -0.138 32.358 32.500 -0.007 0.000 0.714 222 K HN 0.277 nan 8.250 nan 0.000 0.440 223 E N 0.526 120.729 120.200 0.004 0.000 2.051 223 E HA -0.216 4.135 4.350 0.002 0.000 0.192 223 E C 2.147 178.743 176.600 -0.005 0.000 0.991 223 E CA 1.017 57.425 56.400 0.013 0.000 0.799 223 E CB -0.097 29.630 29.700 0.044 0.000 0.748 223 E HN 0.270 nan 8.360 nan 0.000 0.449 224 L N 1.255 122.467 121.223 -0.019 0.000 1.990 224 L HA -0.208 4.133 4.340 0.002 0.000 0.213 224 L C 2.389 179.218 176.870 -0.069 0.000 1.072 224 L CA 2.522 57.346 54.840 -0.027 0.000 0.755 224 L CB -0.935 41.093 42.059 -0.052 0.000 0.889 224 L HN 0.196 nan 8.230 nan 0.000 0.432 225 A N -0.566 122.208 122.820 -0.077 0.000 1.917 225 A HA -0.167 4.154 4.320 0.002 0.000 0.219 225 A C 2.376 179.896 177.584 -0.108 0.000 1.182 225 A CA 1.909 53.883 52.037 -0.106 0.000 0.633 225 A CB -1.749 17.200 19.000 -0.085 0.000 0.819 225 A HN 0.592 nan 8.150 nan 0.000 0.448 226 G N -0.352 108.409 108.800 -0.066 0.000 2.529 226 G HA2 -0.309 3.652 3.960 0.002 0.000 0.219 226 G HA3 -0.309 3.652 3.960 0.002 0.000 0.219 226 G C 1.693 176.558 174.900 -0.057 0.000 1.177 226 G CA 1.295 46.366 45.100 -0.048 0.000 0.773 226 G HN 0.603 nan 8.290 nan 0.000 0.573 227 K N -0.226 120.142 120.400 -0.054 0.000 2.097 227 K HA 0.109 4.430 4.320 0.002 0.000 0.205 227 K C 2.490 178.947 176.600 -0.239 0.000 1.050 227 K CA 0.687 56.957 56.287 -0.028 0.000 0.938 227 K CB -0.176 32.385 32.500 0.100 0.000 0.718 227 K HN 0.350 nan 8.250 nan 0.000 0.442 228 I N 0.865 121.151 120.570 -0.474 0.000 2.142 228 I HA -0.280 3.891 4.170 0.002 0.000 0.240 228 I C 2.326 178.247 176.117 -0.326 0.000 1.078 228 I CA 1.275 62.136 61.300 -0.732 0.000 1.343 228 I CB -0.229 37.447 38.000 -0.539 0.000 1.046 228 I HN 0.110 nan 8.210 nan 0.000 0.405 229 R N 0.270 120.645 120.500 -0.208 0.000 2.159 229 R HA -0.221 4.120 4.340 0.002 0.000 0.237 229 R C 2.095 178.364 176.300 -0.051 0.000 1.131 229 R CA 1.250 57.278 56.100 -0.122 0.000 0.982 229 R CB -0.209 30.032 30.300 -0.098 0.000 0.868 229 R HN 0.265 nan 8.270 nan 0.000 0.453 230 E N -0.608 119.574 120.200 -0.030 0.000 2.158 230 E HA -0.018 4.333 4.350 0.002 0.000 0.191 230 E C 0.994 177.655 176.600 0.102 0.000 0.982 230 E CA 0.964 57.384 56.400 0.033 0.000 0.823 230 E CB 0.091 29.818 29.700 0.046 0.000 0.766 230 E HN 0.417 nan 8.360 nan 0.000 0.468 231 G N 0.779 109.686 108.800 0.179 0.000 2.160 231 G HA2 -0.335 3.626 3.960 0.002 0.000 0.251 231 G HA3 -0.335 3.626 3.960 0.002 0.000 0.251 231 G C -0.081 175.066 174.900 0.413 0.000 1.008 231 G CA 0.732 46.067 45.100 0.391 0.000 0.724 231 G HN 0.245 nan 8.290 nan 0.000 0.514 232 K N -0.520 120.102 120.400 0.369 0.000 2.164 232 K HA 0.783 5.104 4.320 0.002 0.000 0.258 232 K C -0.199 176.473 176.600 0.119 0.000 0.951 232 K CA -0.669 55.639 56.287 0.037 0.000 0.844 232 K CB 1.414 33.922 32.500 0.012 0.000 1.099 232 K HN 0.446 nan 8.250 nan 0.000 0.435 233 F N -2.020 117.898 119.950 -0.053 0.000 2.773 233 F HA 0.490 5.018 4.527 0.002 0.000 0.314 233 F C -0.640 175.114 175.800 -0.078 0.000 1.160 233 F CA -1.580 56.298 58.000 -0.203 0.000 0.920 233 F CB 0.688 39.328 39.000 -0.600 0.000 1.323 233 F HN 0.168 nan 8.300 nan 0.000 0.457 234 R N 1.039 121.654 120.500 0.191 0.000 2.641 234 R HA 0.347 4.688 4.340 0.002 0.000 0.269 234 R C 0.129 176.579 176.300 0.250 0.000 1.074 234 R CA -0.887 55.302 56.100 0.149 0.000 1.133 234 R CB 0.684 31.056 30.300 0.120 0.000 1.029 234 R HN 0.667 nan 8.270 nan 0.000 0.488 235 R N 2.926 123.448 120.500 0.037 0.000 2.679 235 R HA 0.043 4.384 4.340 0.002 0.000 0.268 235 R C 0.565 176.737 176.300 -0.213 0.000 1.044 235 R CA -0.181 55.883 56.100 -0.060 0.000 1.105 235 R CB 0.353 30.526 30.300 -0.210 0.000 0.989 235 R HN 0.616 nan 8.270 nan 0.000 0.447 236 I N 1.235 121.591 120.570 -0.357 0.000 3.112 236 I HA 0.207 4.378 4.170 0.002 0.000 0.284 236 I C -2.102 173.768 176.117 -0.411 0.000 1.227 236 I CA -1.976 58.995 61.300 -0.549 0.000 1.369 236 I CB -0.073 37.533 38.000 -0.657 0.000 1.376 236 I HN 0.431 nan 8.210 nan 0.000 0.608 237 P HA -0.008 nan 4.420 nan 0.000 0.267 237 P C -0.367 176.767 177.300 -0.276 0.000 1.201 237 P CA 0.461 63.359 63.100 -0.337 0.000 0.775 237 P CB 0.157 31.547 31.700 -0.517 0.000 0.854 238 Y N 0.892 121.139 120.300 -0.088 0.000 2.509 238 Y HA -0.147 4.405 4.550 0.002 0.000 0.293 238 Y C 2.452 178.273 175.900 -0.131 0.000 1.133 238 Y CA 0.644 58.700 58.100 -0.074 0.000 1.283 238 Y CB -0.406 38.026 38.460 -0.047 0.000 1.001 238 Y HN 0.357 nan 8.280 nan 0.000 0.555 239 R N -0.066 120.347 120.500 -0.146 0.000 2.193 239 R HA -0.153 4.188 4.340 0.002 0.000 0.229 239 R C -0.584 175.454 176.300 -0.437 0.000 1.110 239 R CA 0.853 56.761 56.100 -0.320 0.000 0.988 239 R CB -0.772 29.239 30.300 -0.482 0.000 0.871 239 R HN 0.241 nan 8.270 nan 0.000 0.458 240 Y N 2.212 122.442 120.300 -0.117 0.000 2.308 240 Y HA 0.160 4.711 4.550 0.003 0.000 0.329 240 Y C 0.784 176.638 175.900 -0.077 0.000 1.111 240 Y CA -0.757 57.271 58.100 -0.120 0.000 1.179 240 Y CB 1.362 39.703 38.460 -0.199 0.000 1.201 240 Y HN 0.076 nan 8.280 nan 0.000 0.483 241 S N 0.700 116.455 115.700 0.092 0.000 2.566 241 S HA -0.046 4.425 4.470 0.002 0.000 0.280 241 S C 0.614 175.236 174.600 0.037 0.000 1.343 241 S CA -0.567 57.664 58.200 0.051 0.000 1.036 241 S CB 0.734 63.959 63.200 0.041 0.000 0.866 241 S HN 0.698 nan 8.310 nan 0.000 0.526 242 D N 1.663 122.083 120.400 0.033 0.000 2.149 242 D HA -0.100 4.541 4.640 0.002 0.000 0.198 242 D C 1.765 178.068 176.300 0.005 0.000 0.990 242 D CA 1.653 55.666 54.000 0.022 0.000 0.839 242 D CB -0.325 40.492 40.800 0.028 0.000 0.948 242 D HN 0.767 nan 8.370 nan 0.000 0.460 243 E N 0.209 120.412 120.200 0.005 0.000 2.077 243 E HA -0.121 4.230 4.350 0.002 0.000 0.193 243 E C 1.930 178.513 176.600 -0.027 0.000 0.989 243 E CA 0.250 56.646 56.400 -0.006 0.000 0.800 243 E CB -0.254 29.447 29.700 0.002 0.000 0.746 243 E HN 0.137 nan 8.360 nan 0.000 0.452 244 L N 1.212 122.416 121.223 -0.032 0.000 2.027 244 L HA -0.146 4.195 4.340 0.002 0.000 0.206 244 L C 1.880 178.688 176.870 -0.103 0.000 1.074 244 L CA 1.934 56.727 54.840 -0.077 0.000 0.745 244 L CB -0.781 41.232 42.059 -0.076 0.000 0.898 244 L HN 0.093 nan 8.230 nan 0.000 0.433 245 N N -0.334 118.318 118.700 -0.080 0.000 2.104 245 N HA -0.284 4.457 4.740 0.002 0.000 0.190 245 N C 1.934 177.419 175.510 -0.043 0.000 1.024 245 N CA 1.767 54.766 53.050 -0.084 0.000 0.853 245 N CB -0.222 38.228 38.487 -0.061 0.000 1.008 245 N HN 0.570 nan 8.380 nan 0.000 0.424 246 E N -0.039 120.145 120.200 -0.026 0.000 2.058 246 E HA -0.214 4.137 4.350 0.002 0.000 0.194 246 E C 2.078 178.664 176.600 -0.023 0.000 0.997 246 E CA 1.274 57.667 56.400 -0.011 0.000 0.801 246 E CB -0.280 29.415 29.700 -0.008 0.000 0.746 246 E HN 0.566 nan 8.360 nan 0.000 0.450 247 I N 0.466 121.008 120.570 -0.047 0.000 2.252 247 I HA -0.229 3.942 4.170 0.002 0.000 0.245 247 I C 2.173 178.240 176.117 -0.083 0.000 1.102 247 I CA 0.924 62.189 61.300 -0.058 0.000 1.385 247 I CB 0.008 37.966 38.000 -0.070 0.000 1.064 247 I HN 0.227 nan 8.210 nan 0.000 0.414 248 I N 0.357 120.856 120.570 -0.117 0.000 2.226 248 I HA -0.299 3.872 4.170 0.002 0.000 0.245 248 I C 2.375 178.406 176.117 -0.144 0.000 1.100 248 I CA 1.652 62.853 61.300 -0.165 0.000 1.374 248 I CB -0.691 37.185 38.000 -0.208 0.000 1.057 248 I HN 0.244 nan 8.210 nan 0.000 0.413 249 T N 0.384 114.916 114.554 -0.037 0.000 2.720 249 T HA -0.185 4.166 4.350 0.002 0.000 0.268 249 T C 2.047 176.781 174.700 0.058 0.000 1.037 249 T CA 1.271 63.427 62.100 0.094 0.000 1.144 249 T CB -0.245 68.724 68.868 0.168 0.000 0.864 249 T HN 0.295 nan 8.240 nan 0.000 0.444 250 R N 0.364 120.874 120.500 0.017 0.000 2.091 250 R HA 0.020 4.361 4.340 0.002 0.000 0.238 250 R C 2.587 178.897 176.300 0.017 0.000 1.136 250 R CA 1.398 57.514 56.100 0.026 0.000 0.959 250 R CB -0.355 29.953 30.300 0.014 0.000 0.856 250 R HN 0.421 nan 8.270 nan 0.000 0.437 251 M N 0.400 119.971 119.600 -0.047 0.000 2.202 251 M HA -0.156 4.325 4.480 0.002 0.000 0.262 251 M C 1.417 177.652 176.300 -0.110 0.000 1.063 251 M CA 1.362 56.620 55.300 -0.070 0.000 1.097 251 M CB -0.043 32.469 32.600 -0.147 0.000 1.382 251 M HN 0.120 nan 8.290 nan 0.000 0.413 252 L N 0.180 121.266 121.223 -0.228 0.000 2.672 252 L HA 0.078 4.419 4.340 0.002 0.000 0.236 252 L C 0.652 177.598 176.870 0.126 0.000 1.186 252 L CA -0.460 54.142 54.840 -0.397 0.000 0.977 252 L CB -1.032 40.586 42.059 -0.735 0.000 1.203 252 L HN 0.243 nan 8.230 nan 0.000 0.448 253 N N 0.857 119.685 118.700 0.215 0.000 2.518 253 N HA 0.046 4.787 4.740 0.002 0.000 0.266 253 N C 1.066 176.785 175.510 0.349 0.000 1.196 253 N CA 0.018 53.223 53.050 0.259 0.000 0.947 253 N CB 1.446 40.041 38.487 0.179 0.000 1.098 253 N HN 0.216 nan 8.380 nan 0.000 0.450 254 L N 1.670 123.048 121.223 0.259 0.000 2.201 254 L HA -0.060 4.281 4.340 0.002 0.000 0.212 254 L C 0.658 177.496 176.870 -0.052 0.000 1.105 254 L CA 0.966 55.883 54.840 0.129 0.000 0.775 254 L CB -0.169 41.939 42.059 0.081 0.000 0.913 254 L HN 0.282 nan 8.230 nan 0.000 0.440 255 K N 1.194 121.514 120.400 -0.133 0.000 2.262 255 K HA 0.056 4.377 4.320 0.002 0.000 0.282 255 K C 0.406 176.747 176.600 -0.431 0.000 1.066 255 K CA -0.193 55.793 56.287 -0.502 0.000 0.901 255 K CB 1.260 33.123 32.500 -1.061 0.000 1.089 255 K HN 0.037 nan 8.250 nan 0.000 0.476 256 D N 2.069 122.276 120.400 -0.321 0.000 2.182 256 D HA -0.258 4.383 4.640 0.002 0.000 0.201 256 D C 1.375 177.611 176.300 -0.107 0.000 0.986 256 D CA 1.630 55.552 54.000 -0.130 0.000 0.847 256 D CB -0.578 40.190 40.800 -0.053 0.000 0.942 256 D HN 0.702 nan 8.370 nan 0.000 0.467 257 Y N -1.237 119.014 120.300 -0.082 0.000 2.616 257 Y HA 0.138 4.688 4.550 0.000 0.000 0.296 257 Y C 1.622 177.499 175.900 -0.038 0.000 1.154 257 Y CA 0.528 58.576 58.100 -0.087 0.000 1.325 257 Y CB -0.662 37.717 38.460 -0.135 0.000 1.007 257 Y HN 0.015 nan 8.280 nan 0.000 0.542 258 H N 0.824 119.832 119.070 -0.102 0.000 2.563 258 H HA 0.277 4.835 4.556 0.002 0.000 0.264 258 H C 0.327 175.665 175.328 0.017 0.000 0.957 258 H CA -0.162 55.883 56.048 -0.005 0.000 1.173 258 H CB 0.157 29.887 29.762 -0.054 0.000 1.420 258 H HN 0.325 nan 8.280 nan 0.000 0.551 259 R N 2.241 122.811 120.500 0.117 0.000 2.543 259 R HA 0.137 4.478 4.340 0.002 0.000 0.277 259 R C -2.238 174.113 176.300 0.086 0.000 1.074 259 R CA -1.574 54.584 56.100 0.096 0.000 1.076 259 R CB 0.026 30.383 30.300 0.094 0.000 0.993 259 R HN 0.101 nan 8.270 nan 0.000 0.459 260 P HA -0.014 nan 4.420 nan 0.000 0.272 260 P C -0.479 176.854 177.300 0.053 0.000 1.223 260 P CA -0.251 62.880 63.100 0.052 0.000 0.784 260 P CB 1.027 32.743 31.700 0.027 0.000 0.923 261 S N 0.845 116.578 115.700 0.055 0.000 2.645 261 S HA 0.144 4.615 4.470 0.002 0.000 0.266 261 S C 1.508 176.137 174.600 0.048 0.000 1.258 261 S CA -0.685 57.551 58.200 0.061 0.000 0.990 261 S CB 0.120 63.356 63.200 0.061 0.000 0.967 261 S HN 0.207 nan 8.310 nan 0.000 0.556 262 V N 1.612 121.561 119.914 0.058 0.000 2.278 262 V HA -0.239 3.882 4.120 0.002 0.000 0.251 262 V C 2.682 178.792 176.094 0.026 0.000 1.062 262 V CA 2.633 64.951 62.300 0.031 0.000 1.038 262 V CB -1.334 30.509 31.823 0.035 0.000 0.646 262 V HN 0.905 nan 8.190 nan 0.000 0.447 263 E N -0.121 120.102 120.200 0.039 0.000 2.058 263 E HA -0.223 4.128 4.350 0.002 0.000 0.194 263 E C 2.207 178.826 176.600 0.031 0.000 0.997 263 E CA 1.615 58.037 56.400 0.037 0.000 0.801 263 E CB -0.276 29.449 29.700 0.041 0.000 0.746 263 E HN 0.687 nan 8.360 nan 0.000 0.450 264 E N -0.020 120.199 120.200 0.032 0.000 2.150 264 E HA -0.135 4.216 4.350 0.002 0.000 0.193 264 E C 2.069 178.678 176.600 0.015 0.000 0.985 264 E CA 0.705 57.121 56.400 0.027 0.000 0.814 264 E CB -0.112 29.608 29.700 0.034 0.000 0.752 264 E HN 0.262 nan 8.360 nan 0.000 0.466 265 I N 0.820 121.394 120.570 0.006 0.000 2.179 265 I HA -0.291 3.880 4.170 0.002 0.000 0.242 265 I C 2.132 178.239 176.117 -0.017 0.000 1.088 265 I CA 1.163 62.454 61.300 -0.016 0.000 1.357 265 I CB -0.134 37.846 38.000 -0.033 0.000 1.051 265 I HN 0.111 nan 8.210 nan 0.000 0.409 266 L N -0.035 121.187 121.223 -0.001 0.000 2.376 266 L HA -0.107 4.234 4.340 0.002 0.000 0.219 266 L C 2.021 178.913 176.870 0.037 0.000 1.133 266 L CA 0.841 55.690 54.840 0.015 0.000 0.816 266 L CB -0.474 41.608 42.059 0.038 0.000 0.933 266 L HN 0.227 nan 8.230 nan 0.000 0.449 267 E N -0.172 120.046 120.200 0.030 0.000 2.478 267 E HA -0.074 4.277 4.350 0.002 0.000 0.198 267 E C 0.679 177.295 176.600 0.028 0.000 1.046 267 E CA -0.197 56.222 56.400 0.033 0.000 0.870 267 E CB -0.013 29.704 29.700 0.029 0.000 0.818 267 E HN 0.326 nan 8.360 nan 0.000 0.527 268 N N 1.388 120.098 118.700 0.017 0.000 2.483 268 N HA -0.022 4.719 4.740 0.002 0.000 0.264 268 N C -1.918 173.607 175.510 0.024 0.000 1.197 268 N CA -1.226 51.829 53.050 0.010 0.000 0.927 268 N CB 1.114 39.593 38.487 -0.013 0.000 1.065 268 N HN -0.183 nan 8.380 nan 0.000 0.461 269 P HA -0.053 nan 4.420 nan 0.000 0.221 269 P C 1.468 178.803 177.300 0.058 0.000 1.145 269 P CA 0.769 63.895 63.100 0.043 0.000 0.795 269 P CB 0.297 32.018 31.700 0.035 0.000 0.775 270 L N -1.402 119.842 121.223 0.036 0.000 2.191 270 L HA -0.089 4.252 4.340 0.002 0.000 0.212 270 L C 1.164 178.081 176.870 0.078 0.000 1.103 270 L CA 0.778 55.641 54.840 0.038 0.000 0.769 270 L CB -0.428 41.612 42.059 -0.032 0.000 0.908 270 L HN -0.032 nan 8.230 nan 0.000 0.438 271 I N 0.923 121.534 120.570 0.067 0.000 2.312 271 I HA 0.172 4.343 4.170 0.002 0.000 0.291 271 I C -0.310 175.960 176.117 0.255 0.000 1.031 271 I CA -0.033 61.340 61.300 0.121 0.000 1.293 271 I CB 0.796 38.804 38.000 0.013 0.000 1.403 271 I HN 0.023 nan 8.210 nan 0.000 0.484 272 L N 5.067 126.541 121.223 0.418 0.000 2.301 272 L HA 0.385 4.727 4.340 0.002 0.000 0.264 272 L C 1.472 178.471 176.870 0.215 0.000 1.016 272 L CA -0.723 54.254 54.840 0.227 0.000 0.821 272 L CB 1.494 43.652 42.059 0.164 0.000 1.346 272 L HN 0.496 nan 8.230 nan 0.000 0.429 273 E N 1.136 121.421 120.200 0.143 0.000 2.086 273 E HA -0.277 4.074 4.350 0.002 0.000 0.200 273 E C 1.727 178.466 176.600 0.231 0.000 1.012 273 E CA 2.090 58.533 56.400 0.073 0.000 0.812 273 E CB -0.088 29.624 29.700 0.019 0.000 0.743 273 E HN 0.776 nan 8.360 nan 0.000 0.453 274 H N -1.642 117.473 119.070 0.076 0.000 2.543 274 H HA -0.069 4.488 4.556 0.002 0.000 0.286 274 H C 0.965 176.391 175.328 0.162 0.000 1.037 274 H CA 1.291 57.394 56.048 0.092 0.000 1.250 274 H CB -0.724 28.966 29.762 -0.121 0.000 1.373 274 H HN 0.387 nan 8.280 nan 0.000 0.580 275 H N -0.476 118.491 119.070 -0.170 0.000 2.548 275 H HA 0.097 4.654 4.556 0.001 0.000 0.265 275 H C 0.255 175.503 175.328 -0.134 0.000 0.969 275 H CA -0.043 55.870 56.048 -0.225 0.000 1.155 275 H CB 0.241 29.816 29.762 -0.312 0.000 1.394 275 H HN 0.417 nan 8.280 nan 0.000 0.570 276 H N -0.356 118.711 119.070 -0.006 0.000 2.490 276 H HA 0.058 4.615 4.556 0.001 0.000 0.354 276 H C 0.691 175.849 175.328 -0.283 0.000 1.365 276 H CA -0.611 55.353 56.048 -0.139 0.000 1.413 276 H CB 0.340 29.950 29.762 -0.253 0.000 1.631 276 H HN 0.332 nan 8.280 nan 0.000 0.607 277 H N -0.034 118.934 119.070 -0.170 0.000 2.707 277 H HA 0.193 4.750 4.556 0.002 0.000 0.359 277 H C -0.881 174.119 175.328 -0.547 0.000 1.113 277 H CA -0.194 55.712 56.048 -0.236 0.000 1.422 277 H CB 0.356 29.994 29.762 -0.207 0.000 1.443 277 H HN 0.651 nan 8.280 nan 0.000 0.591 278 H N 1.539 120.557 119.070 -0.088 0.000 2.771 278 H HA 0.274 4.831 4.556 0.003 0.000 0.361 278 H C 0.019 175.315 175.328 -0.053 0.000 1.108 278 H CA -0.748 55.227 56.048 -0.122 0.000 1.201 278 H CB 1.092 30.829 29.762 -0.041 0.000 1.681 278 H HN 0.634 nan 8.280 nan 0.000 0.534 279 H N 0.000 119.205 119.070 0.225 0.000 2.539 279 H HA 0.000 4.557 4.556 0.001 0.000 0.296 279 H CA 0.000 56.147 56.048 0.165 0.000 1.023 279 H CB 0.000 29.840 29.762 0.131 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496