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 2a6y_1_A DATA FIRST_RESID 8 DATA SEQUENCE DASKLSSDYS LPDLINTRKV PNNWQTGEQA SLEEGRIVLT SNQNSKGSLW DATA SEQUENCE LKQGFDLKDS FTMEWTFRSV GYSGQTDGGI SFWFVQDSNI PRDKQLYNGP DATA SEQUENCE VNYDGLQLLV DNNGPLGPTL RGQLNDGQKP VDKTKIYDQS FAScLMGYQD DATA SEQUENCE SSVPSTIRVT YDLEDDNLLK VQVDNKVcFQ TRKVRFPSGS YRIGVTAQNG DATA SEQUENCE AVNNNAESFE IFKMQFFNGV IEDSXXXXXX XXXXXKLITK YI 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.437 176.300 0.228 0.000 2.045 8 D CA 0.000 54.041 54.000 0.068 0.000 0.868 8 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 9 A N 1.083 123.997 122.820 0.157 0.000 1.902 9 A HA -0.135 4.182 4.320 -0.005 0.000 0.217 9 A C 2.144 179.810 177.584 0.137 0.000 1.181 9 A CA 2.741 54.869 52.037 0.152 0.000 0.623 9 A CB -0.724 18.331 19.000 0.093 0.000 0.818 9 A HN 0.306 nan 8.150 nan 0.000 0.443 10 S N 0.062 115.830 115.700 0.113 0.000 2.419 10 S HA -0.182 4.285 4.470 -0.005 0.000 0.235 10 S C 1.619 176.298 174.600 0.131 0.000 1.019 10 S CA 1.617 59.877 58.200 0.100 0.000 0.982 10 S CB -0.362 62.884 63.200 0.077 0.000 0.789 10 S HN 0.655 nan 8.310 nan 0.000 0.490 11 K N 0.170 120.684 120.400 0.190 0.000 2.356 11 K HA 0.299 4.616 4.320 -0.005 0.000 0.195 11 K C 0.318 177.074 176.600 0.260 0.000 1.037 11 K CA -0.263 56.168 56.287 0.241 0.000 1.014 11 K CB -0.187 32.477 32.500 0.274 0.000 0.815 11 K HN 0.343 nan 8.250 nan 0.000 0.507 12 L N 1.731 123.069 121.223 0.192 0.000 2.490 12 L HA 0.008 4.345 4.340 -0.005 0.000 0.274 12 L C -0.082 176.773 176.870 -0.026 0.000 1.201 12 L CA 0.523 55.270 54.840 -0.155 0.000 0.869 12 L CB 1.084 43.023 42.059 -0.201 0.000 1.123 12 L HN -0.146 nan 8.230 nan 0.000 0.484 13 S N 2.127 117.822 115.700 -0.009 0.000 2.420 13 S HA 0.276 4.743 4.470 -0.005 0.000 0.313 13 S C 1.182 175.813 174.600 0.051 0.000 1.079 13 S CA -0.113 58.163 58.200 0.128 0.000 1.104 13 S CB 0.582 64.000 63.200 0.364 0.000 0.969 13 S HN 0.912 nan 8.310 nan 0.000 0.471 14 S N 3.611 119.320 115.700 0.016 0.000 2.402 14 S HA -0.104 4.363 4.470 -0.005 0.000 0.229 14 S C 1.093 175.658 174.600 -0.059 0.000 1.021 14 S CA 0.951 59.145 58.200 -0.010 0.000 0.974 14 S CB -0.389 62.806 63.200 -0.008 0.000 0.800 14 S HN 0.750 nan 8.310 nan 0.000 0.484 15 D N 0.707 121.020 120.400 -0.146 0.000 2.178 15 D HA -0.052 4.585 4.640 -0.005 0.000 0.201 15 D C 0.613 176.518 176.300 -0.659 0.000 0.980 15 D CA 1.167 54.912 54.000 -0.425 0.000 0.842 15 D CB -0.239 40.197 40.800 -0.607 0.000 0.948 15 D HN 0.610 nan 8.370 nan 0.000 0.472 16 Y N -0.087 120.128 120.300 -0.143 0.000 2.584 16 Y HA 0.291 4.838 4.550 -0.004 0.000 0.254 16 Y C 0.588 176.448 175.900 -0.066 0.000 1.177 16 Y CA -0.297 57.620 58.100 -0.305 0.000 1.216 16 Y CB 0.562 38.575 38.460 -0.745 0.000 1.172 16 Y HN -0.283 nan 8.280 nan 0.000 0.529 17 S N 0.642 116.439 115.700 0.162 0.000 2.690 17 S HA 0.540 5.007 4.470 -0.005 0.000 0.291 17 S C -1.160 173.690 174.600 0.416 0.000 1.138 17 S CA -0.602 57.730 58.200 0.218 0.000 1.013 17 S CB 1.707 64.934 63.200 0.045 0.000 1.053 17 S HN 0.131 nan 8.310 nan 0.000 0.539 18 L N 4.055 125.387 121.223 0.183 0.000 2.318 18 L HA 0.503 4.840 4.340 -0.005 0.000 0.277 18 L C -2.485 174.334 176.870 -0.085 0.000 1.008 18 L CA -1.903 52.876 54.840 -0.101 0.000 0.846 18 L CB 0.997 42.660 42.059 -0.660 0.000 1.220 18 L HN 0.323 nan 8.230 nan 0.000 0.423 19 P HA 0.056 nan 4.420 nan 0.000 0.272 19 P C -0.863 176.423 177.300 -0.023 0.000 1.240 19 P CA -0.293 62.798 63.100 -0.015 0.000 0.791 19 P CB 0.475 32.178 31.700 0.006 0.000 0.978 20 D N 0.418 120.823 120.400 0.008 0.000 2.571 20 D HA -0.096 4.541 4.640 -0.005 0.000 0.231 20 D C 0.474 176.784 176.300 0.016 0.000 1.133 20 D CA 0.510 54.529 54.000 0.032 0.000 0.862 20 D CB 0.025 40.852 40.800 0.045 0.000 1.179 20 D HN 0.228 nan 8.370 nan 0.000 0.474 21 L N 4.029 125.263 121.223 0.018 0.000 2.741 21 L HA 0.249 4.586 4.340 -0.005 0.000 0.237 21 L C 0.297 177.173 176.870 0.010 0.000 1.178 21 L CA -0.475 54.361 54.840 -0.007 0.000 0.973 21 L CB -0.370 41.660 42.059 -0.048 0.000 1.255 21 L HN 0.435 nan 8.230 nan 0.000 0.498 22 I N 0.672 121.261 120.570 0.033 0.000 2.648 22 I HA -0.089 4.078 4.170 -0.005 0.000 0.284 22 I C 1.045 177.174 176.117 0.020 0.000 1.153 22 I CA 0.041 61.361 61.300 0.033 0.000 1.426 22 I CB 0.055 38.081 38.000 0.043 0.000 1.381 22 I HN 0.284 nan 8.210 nan 0.000 0.571 23 N N 2.717 121.427 118.700 0.017 0.000 2.710 23 N HA -0.183 4.554 4.740 -0.005 0.000 0.249 23 N C -0.534 174.982 175.510 0.010 0.000 1.059 23 N CA 0.958 54.016 53.050 0.013 0.000 0.720 23 N CB -0.765 37.731 38.487 0.015 0.000 0.983 23 N HN 0.750 nan 8.380 nan 0.000 0.544 24 T N -0.038 114.520 114.554 0.006 0.000 2.771 24 T HA 0.364 4.711 4.350 -0.005 0.000 0.281 24 T C 1.109 175.811 174.700 0.003 0.000 0.982 24 T CA -0.570 61.533 62.100 0.005 0.000 0.978 24 T CB 1.576 70.444 68.868 -0.000 0.000 0.930 24 T HN 0.272 nan 8.240 nan 0.000 0.447 25 R N 2.313 122.817 120.500 0.008 0.000 2.334 25 R HA 0.232 4.569 4.340 -0.005 0.000 0.212 25 R C 0.338 176.644 176.300 0.010 0.000 0.897 25 R CA 0.380 56.485 56.100 0.008 0.000 1.056 25 R CB 0.221 30.527 30.300 0.009 0.000 1.046 25 R HN 0.581 nan 8.270 nan 0.000 0.513 26 K N -1.618 118.790 120.400 0.013 0.000 2.482 26 K HA 0.326 4.643 4.320 -0.005 0.000 0.257 26 K C -1.046 175.568 176.600 0.024 0.000 0.969 26 K CA -0.962 55.337 56.287 0.020 0.000 0.842 26 K CB 1.865 34.380 32.500 0.025 0.000 1.359 26 K HN -0.211 nan 8.250 nan 0.000 0.441 27 V N 3.067 123.002 119.914 0.035 0.000 2.557 27 V HA 0.070 4.187 4.120 -0.005 0.000 0.301 27 V C -2.013 174.128 176.094 0.078 0.000 1.026 27 V CA -0.770 61.560 62.300 0.050 0.000 1.137 27 V CB 0.039 31.909 31.823 0.078 0.000 0.917 27 V HN 0.763 nan 8.190 nan 0.000 0.484 28 P HA -0.032 nan 4.420 nan 0.000 0.264 28 P C 0.868 178.282 177.300 0.191 0.000 1.183 28 P CA 0.353 63.531 63.100 0.130 0.000 0.763 28 P CB 0.278 32.068 31.700 0.150 0.000 0.807 29 N N 3.250 122.025 118.700 0.125 0.000 2.512 29 N HA -0.136 4.601 4.740 -0.005 0.000 0.183 29 N C 0.747 176.303 175.510 0.076 0.000 1.073 29 N CA 0.434 53.538 53.050 0.089 0.000 0.911 29 N CB -0.025 38.488 38.487 0.044 0.000 0.964 29 N HN 0.381 nan 8.380 nan 0.000 0.447 30 N N -0.879 117.878 118.700 0.096 0.000 2.398 30 N HA -0.052 4.685 4.740 -0.005 0.000 0.188 30 N C -0.524 174.895 175.510 -0.151 0.000 1.122 30 N CA 0.118 53.129 53.050 -0.064 0.000 0.866 30 N CB -0.211 38.178 38.487 -0.164 0.000 0.970 30 N HN 0.151 nan 8.380 nan 0.000 0.462 31 W N 1.082 122.400 121.300 0.030 0.000 2.820 31 W HA 0.490 5.147 4.660 -0.005 0.000 0.350 31 W C -0.358 176.209 176.519 0.080 0.000 1.116 31 W CA -0.790 56.600 57.345 0.075 0.000 1.146 31 W CB 1.109 30.617 29.460 0.080 0.000 1.433 31 W HN -0.090 nan 8.180 nan 0.000 0.561 32 Q N -0.124 119.912 119.800 0.394 0.000 2.340 32 Q HA 0.605 4.942 4.340 -0.005 0.000 0.276 32 Q C -0.732 175.436 176.000 0.279 0.000 1.048 32 Q CA -0.949 55.012 55.803 0.263 0.000 0.832 32 Q CB 1.935 30.777 28.738 0.174 0.000 1.373 32 Q HN 0.418 nan 8.270 nan 0.000 0.409 33 T N -0.614 114.055 114.554 0.191 0.000 2.899 33 T HA 0.792 5.139 4.350 -0.005 0.000 0.284 33 T C 0.384 175.171 174.700 0.146 0.000 1.004 33 T CA -0.031 62.163 62.100 0.157 0.000 1.043 33 T CB 1.429 70.356 68.868 0.098 0.000 1.013 33 T HN 0.801 nan 8.240 nan 0.000 0.518 34 G N -0.242 108.642 108.800 0.139 0.000 2.642 34 G HA2 0.619 4.576 3.960 -0.005 0.000 0.293 34 G HA3 0.619 4.576 3.960 -0.005 0.000 0.293 34 G C -0.896 174.054 174.900 0.083 0.000 1.341 34 G CA -0.790 44.378 45.100 0.114 0.000 0.916 34 G HN 0.832 nan 8.290 nan 0.000 0.474 35 E N -0.793 119.444 120.200 0.063 0.000 3.229 35 E HA -0.283 4.064 4.350 -0.005 0.000 0.354 35 E C 1.280 177.906 176.600 0.043 0.000 1.487 35 E CA 1.964 58.393 56.400 0.048 0.000 1.617 35 E CB -0.669 29.061 29.700 0.051 0.000 1.768 35 E HN 0.592 nan 8.360 nan 0.000 0.497 36 Q N 0.249 120.074 119.800 0.042 0.000 2.280 36 Q HA 0.492 4.829 4.340 -0.005 0.000 0.202 36 Q C -0.291 175.732 176.000 0.038 0.000 0.903 36 Q CA 0.284 56.108 55.803 0.037 0.000 0.948 36 Q CB 0.838 29.597 28.738 0.035 0.000 1.058 36 Q HN 0.407 nan 8.270 nan 0.000 0.493 37 A N 1.425 124.271 122.820 0.043 0.000 2.498 37 A HA 0.377 4.694 4.320 -0.005 0.000 0.239 37 A C 0.265 177.867 177.584 0.030 0.000 1.068 37 A CA 0.053 52.113 52.037 0.037 0.000 0.766 37 A CB 0.316 19.341 19.000 0.042 0.000 1.003 37 A HN 0.272 nan 8.150 nan 0.000 0.497 38 S N 1.299 117.008 115.700 0.016 0.000 2.556 38 S HA 0.572 5.039 4.470 -0.005 0.000 0.271 38 S C -0.911 173.683 174.600 -0.009 0.000 1.135 38 S CA -0.785 57.421 58.200 0.010 0.000 0.858 38 S CB 1.068 64.274 63.200 0.010 0.000 1.114 38 S HN 1.333 nan 8.310 nan 0.000 0.468 39 L N 2.229 123.447 121.223 -0.008 0.000 2.313 39 L HA 0.584 4.921 4.340 -0.005 0.000 0.282 39 L C -0.215 176.640 176.870 -0.026 0.000 1.092 39 L CA 0.721 55.546 54.840 -0.026 0.000 0.831 39 L CB 0.013 42.063 42.059 -0.016 0.000 1.159 39 L HN 0.759 nan 8.230 nan 0.000 0.442 40 E N 2.527 122.700 120.200 -0.046 0.000 2.412 40 E HA 0.256 4.603 4.350 -0.005 0.000 0.255 40 E C -1.056 175.520 176.600 -0.041 0.000 0.933 40 E CA -0.978 55.400 56.400 -0.036 0.000 0.823 40 E CB 0.752 30.431 29.700 -0.036 0.000 1.352 40 E HN 0.487 nan 8.360 nan 0.000 0.406 41 E N 0.020 120.207 120.200 -0.023 0.000 2.415 41 E HA 0.234 4.581 4.350 -0.005 0.000 0.260 41 E C 0.788 177.379 176.600 -0.014 0.000 1.016 41 E CA 1.155 57.549 56.400 -0.009 0.000 0.924 41 E CB -0.276 29.429 29.700 0.008 0.000 0.961 41 E HN 0.679 nan 8.360 nan 0.000 0.459 42 G N 4.283 113.077 108.800 -0.010 0.000 2.189 42 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.267 42 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.267 42 G C -0.009 174.823 174.900 -0.113 0.000 0.975 42 G CA 0.763 45.868 45.100 0.010 0.000 0.644 42 G HN 0.811 nan 8.290 nan 0.000 0.537 43 R N -0.724 119.642 120.500 -0.224 0.000 2.664 43 R HA 0.572 4.909 4.340 -0.005 0.000 0.266 43 R C -1.334 174.811 176.300 -0.258 0.000 1.046 43 R CA -1.222 54.613 56.100 -0.442 0.000 0.885 43 R CB 0.345 30.028 30.300 -1.028 0.000 1.254 43 R HN 0.326 nan 8.270 nan 0.000 0.465 44 I N 1.901 122.336 120.570 -0.226 0.000 2.371 44 I HA 0.197 4.364 4.170 -0.005 0.000 0.290 44 I C 0.005 176.059 176.117 -0.104 0.000 1.028 44 I CA -0.966 60.259 61.300 -0.126 0.000 1.345 44 I CB 1.764 39.708 38.000 -0.094 0.000 1.407 44 I HN 0.226 nan 8.210 nan 0.000 0.501 45 V N 7.921 127.799 119.914 -0.060 0.000 2.348 45 V HA 0.154 4.271 4.120 -0.005 0.000 0.270 45 V C 0.994 177.100 176.094 0.021 0.000 1.037 45 V CA -0.228 62.061 62.300 -0.018 0.000 0.872 45 V CB 1.142 32.956 31.823 -0.016 0.000 1.002 45 V HN 0.698 nan 8.190 nan 0.000 0.464 46 L N 3.598 124.855 121.223 0.056 0.000 2.131 46 L HA 0.089 4.426 4.340 -0.005 0.000 0.206 46 L C 1.180 178.104 176.870 0.090 0.000 1.087 46 L CA 1.055 55.931 54.840 0.060 0.000 0.767 46 L CB -0.096 41.990 42.059 0.045 0.000 0.917 46 L HN 0.827 nan 8.230 nan 0.000 0.441 47 T N -2.581 112.052 114.554 0.131 0.000 2.903 47 T HA 0.658 5.005 4.350 -0.005 0.000 0.299 47 T C -0.516 174.229 174.700 0.074 0.000 1.093 47 T CA -0.579 61.594 62.100 0.122 0.000 1.002 47 T CB 2.305 71.301 68.868 0.213 0.000 1.127 47 T HN 0.100 nan 8.240 nan 0.000 0.488 48 S N 1.811 117.541 115.700 0.049 0.000 2.556 48 S HA 0.625 5.092 4.470 -0.005 0.000 0.280 48 S C -0.682 173.929 174.600 0.019 0.000 1.141 48 S CA -0.954 57.262 58.200 0.026 0.000 0.883 48 S CB 0.976 64.189 63.200 0.022 0.000 1.103 48 S HN 1.179 nan 8.310 nan 0.000 0.453 49 N N 1.077 119.783 118.700 0.010 0.000 6.750 49 N HA -0.188 4.549 4.740 -0.005 0.000 0.412 49 N C -0.751 174.758 175.510 -0.000 0.000 0.937 49 N CA 0.509 53.562 53.050 0.005 0.000 1.334 49 N CB -0.540 37.952 38.487 0.009 0.000 0.815 49 N HN 0.959 nan 8.380 nan 0.000 0.330 50 Q N 1.068 120.866 119.800 -0.004 0.000 2.259 50 Q HA 0.288 4.625 4.340 -0.005 0.000 0.249 50 Q C 0.211 176.210 176.000 -0.003 0.000 0.914 50 Q CA -0.318 55.477 55.803 -0.013 0.000 0.904 50 Q CB 0.574 29.303 28.738 -0.015 0.000 1.213 50 Q HN 0.598 nan 8.270 nan 0.000 0.428 51 N N 0.911 119.608 118.700 -0.005 0.000 2.686 51 N HA -0.217 4.520 4.740 -0.005 0.000 0.261 51 N C -1.231 174.290 175.510 0.019 0.000 1.001 51 N CA -0.048 53.005 53.050 0.006 0.000 0.764 51 N CB -0.169 38.318 38.487 0.000 0.000 0.898 51 N HN 0.433 nan 8.380 nan 0.000 0.544 52 S N 0.623 116.342 115.700 0.033 0.000 2.578 52 S HA 0.570 5.037 4.470 -0.005 0.000 0.283 52 S C -0.473 174.163 174.600 0.059 0.000 1.195 52 S CA -0.280 57.947 58.200 0.044 0.000 1.050 52 S CB 1.152 64.382 63.200 0.050 0.000 1.012 52 S HN 0.319 nan 8.310 nan 0.000 0.511 53 K N 1.273 121.705 120.400 0.053 0.000 2.469 53 K HA 0.689 5.006 4.320 -0.005 0.000 0.254 53 K C -0.547 176.085 176.600 0.054 0.000 0.939 53 K CA -0.943 55.378 56.287 0.056 0.000 0.812 53 K CB 2.212 34.738 32.500 0.044 0.000 1.301 53 K HN 0.732 nan 8.250 nan 0.000 0.433 54 G N 0.120 108.950 108.800 0.050 0.000 2.704 54 G HA2 0.577 4.534 3.960 -0.005 0.000 0.293 54 G HA3 0.577 4.534 3.960 -0.005 0.000 0.293 54 G C -1.390 173.530 174.900 0.034 0.000 1.421 54 G CA -0.626 44.501 45.100 0.046 0.000 0.870 54 G HN 0.523 nan 8.290 nan 0.000 0.492 55 S N -1.023 114.713 115.700 0.059 0.000 2.595 55 S HA 0.814 5.281 4.470 -0.005 0.000 0.281 55 S C -1.569 173.068 174.600 0.061 0.000 1.117 55 S CA -0.851 57.380 58.200 0.050 0.000 0.873 55 S CB 2.160 65.500 63.200 0.233 0.000 1.108 55 S HN 1.476 nan 8.310 nan 0.000 0.477 56 L N 1.365 122.558 121.223 -0.050 0.000 2.491 56 L HA 0.769 5.106 4.340 -0.005 0.000 0.267 56 L C -2.345 174.634 176.870 0.181 0.000 0.971 56 L CA -0.104 54.818 54.840 0.136 0.000 0.857 56 L CB 0.944 43.055 42.059 0.085 0.000 1.226 56 L HN 0.925 nan 8.230 nan 0.000 0.408 57 W N 4.713 126.274 121.300 0.436 0.000 2.844 57 W HA 0.654 5.310 4.660 -0.005 0.000 0.340 57 W C -0.701 175.878 176.519 0.100 0.000 1.093 57 W CA -0.705 56.826 57.345 0.310 0.000 1.212 57 W CB 1.773 31.294 29.460 0.101 0.000 1.422 57 W HN 0.311 nan 8.180 nan 0.000 0.515 58 L N 2.932 124.084 121.223 -0.119 0.000 2.456 58 L HA 0.044 4.381 4.340 -0.005 0.000 0.272 58 L C 1.464 178.245 176.870 -0.148 0.000 1.189 58 L CA 0.289 54.796 54.840 -0.556 0.000 0.846 58 L CB 0.575 42.262 42.059 -0.621 0.000 1.111 58 L HN 0.569 nan 8.230 nan 0.000 0.475 59 K N 1.263 121.559 120.400 -0.174 0.000 2.217 59 K HA -0.038 4.279 4.320 -0.005 0.000 0.202 59 K C 0.141 176.690 176.600 -0.085 0.000 1.051 59 K CA 0.717 56.954 56.287 -0.083 0.000 0.952 59 K CB 0.159 32.615 32.500 -0.073 0.000 0.736 59 K HN 0.496 nan 8.250 nan 0.000 0.453 60 Q N -0.154 119.586 119.800 -0.100 0.000 2.306 60 Q HA 0.306 4.643 4.340 -0.005 0.000 0.265 60 Q C 0.001 176.036 176.000 0.058 0.000 1.022 60 Q CA -0.427 55.354 55.803 -0.037 0.000 0.853 60 Q CB 1.736 30.438 28.738 -0.061 0.000 1.327 60 Q HN 0.165 nan 8.270 nan 0.000 0.449 61 G N 0.574 109.399 108.800 0.041 0.000 2.594 61 G HA2 0.267 4.224 3.960 -0.005 0.000 0.243 61 G HA3 0.267 4.224 3.960 -0.005 0.000 0.243 61 G C -1.083 173.900 174.900 0.138 0.000 1.229 61 G CA -0.192 44.935 45.100 0.045 0.000 0.843 61 G HN 0.427 nan 8.290 nan 0.000 0.578 62 F N 1.054 120.890 119.950 -0.191 0.000 2.411 62 F HA 0.353 4.877 4.527 -0.006 0.000 0.352 62 F C -0.439 175.255 175.800 -0.175 0.000 1.123 62 F CA -1.534 56.191 58.000 -0.458 0.000 1.044 62 F CB 1.486 39.988 39.000 -0.831 0.000 1.135 62 F HN 0.247 nan 8.300 nan 0.000 0.461 63 D N 7.073 127.010 120.400 -0.772 0.000 2.352 63 D HA 0.113 4.750 4.640 -0.005 0.000 0.245 63 D C -0.405 175.312 176.300 -0.972 0.000 1.224 63 D CA 0.005 53.647 54.000 -0.597 0.000 0.879 63 D CB 1.331 41.952 40.800 -0.300 0.000 1.057 63 D HN 0.468 nan 8.370 nan 0.000 0.491 64 L N 3.418 124.309 121.223 -0.553 0.000 2.369 64 L HA 0.113 4.450 4.340 -0.005 0.000 0.279 64 L C 0.908 177.765 176.870 -0.021 0.000 1.108 64 L CA 0.485 55.172 54.840 -0.254 0.000 0.852 64 L CB 0.168 42.274 42.059 0.078 0.000 1.169 64 L HN 0.334 nan 8.230 nan 0.000 0.452 65 K N 1.714 122.131 120.400 0.029 0.000 2.588 65 K HA 0.465 4.782 4.320 -0.005 0.000 0.216 65 K C -0.572 176.118 176.600 0.150 0.000 1.382 65 K CA -0.529 55.809 56.287 0.084 0.000 1.008 65 K CB 0.793 33.311 32.500 0.030 0.000 1.138 65 K HN 0.416 nan 8.250 nan 0.000 0.619 66 D N 0.458 120.995 120.400 0.228 0.000 2.665 66 D HA 0.187 4.824 4.640 -0.005 0.000 0.287 66 D C -0.911 175.593 176.300 0.340 0.000 1.266 66 D CA -0.553 53.586 54.000 0.231 0.000 0.830 66 D CB 2.227 43.138 40.800 0.186 0.000 1.356 66 D HN -0.086 nan 8.370 nan 0.000 0.437 67 S N 0.077 115.907 115.700 0.218 0.000 2.566 67 S HA 0.375 4.842 4.470 -0.005 0.000 0.280 67 S C -0.095 174.675 174.600 0.282 0.000 1.343 67 S CA 0.035 58.332 58.200 0.162 0.000 1.036 67 S CB -0.061 63.138 63.200 -0.002 0.000 0.866 67 S HN 0.362 nan 8.310 nan 0.000 0.526 68 F N -1.579 118.407 119.950 0.061 0.000 2.662 68 F HA 0.801 5.325 4.527 -0.004 0.000 0.312 68 F C -0.707 174.950 175.800 -0.238 0.000 1.113 68 F CA -0.966 56.960 58.000 -0.123 0.000 0.951 68 F CB 1.244 40.124 39.000 -0.200 0.000 1.344 68 F HN 0.350 nan 8.300 nan 0.000 0.462 69 T N 2.944 117.358 114.554 -0.233 0.000 2.893 69 T HA 0.604 4.951 4.350 -0.005 0.000 0.293 69 T C -1.197 173.366 174.700 -0.229 0.000 1.027 69 T CA -0.542 61.423 62.100 -0.225 0.000 0.988 69 T CB 1.648 70.414 68.868 -0.170 0.000 1.043 69 T HN 0.921 nan 8.240 nan 0.000 0.461 70 M N 2.500 122.045 119.600 -0.092 0.000 2.327 70 M HA 0.539 5.016 4.480 -0.005 0.000 0.298 70 M C -1.675 174.623 176.300 -0.004 0.000 1.065 70 M CA -0.428 54.843 55.300 -0.047 0.000 0.916 70 M CB 1.925 34.589 32.600 0.107 0.000 1.630 70 M HN 0.529 nan 8.290 nan 0.000 0.442 71 E N 4.009 124.193 120.200 -0.026 0.000 2.185 71 E HA 0.309 4.656 4.350 -0.005 0.000 0.261 71 E C -2.091 174.481 176.600 -0.047 0.000 0.879 71 E CA -0.346 56.062 56.400 0.013 0.000 0.756 71 E CB 1.550 31.303 29.700 0.088 0.000 1.152 71 E HN 0.629 nan 8.360 nan 0.000 0.416 72 W N 1.782 123.080 121.300 -0.004 0.000 2.433 72 W HA 0.295 4.952 4.660 -0.006 0.000 0.315 72 W C -0.136 176.447 176.519 0.107 0.000 1.087 72 W CA -0.408 56.956 57.345 0.031 0.000 1.205 72 W CB 1.927 31.281 29.460 -0.177 0.000 1.288 72 W HN 0.221 nan 8.180 nan 0.000 0.504 73 T N 5.383 120.206 114.554 0.448 0.000 2.770 73 T HA 0.562 4.909 4.350 -0.005 0.000 0.283 73 T C -0.929 174.114 174.700 0.571 0.000 0.988 73 T CA -0.384 61.946 62.100 0.384 0.000 0.957 73 T CB 0.136 69.140 68.868 0.227 0.000 0.930 73 T HN 0.281 nan 8.240 nan 0.000 0.443 74 F N 1.854 122.003 119.950 0.332 0.000 2.664 74 F HA 0.896 5.420 4.527 -0.005 0.000 0.317 74 F C -0.763 175.248 175.800 0.352 0.000 1.108 74 F CA -1.529 56.719 58.000 0.414 0.000 0.957 74 F CB 1.729 40.975 39.000 0.412 0.000 1.365 74 F HN 0.605 nan 8.300 nan 0.000 0.475 75 R N 1.075 121.681 120.500 0.178 0.000 2.734 75 R HA 0.709 5.046 4.340 -0.005 0.000 0.271 75 R C -2.067 174.390 176.300 0.262 0.000 1.021 75 R CA -0.878 55.184 56.100 -0.062 0.000 0.893 75 R CB 1.635 31.953 30.300 0.031 0.000 1.244 75 R HN 0.866 nan 8.270 nan 0.000 0.464 76 S N 0.924 116.733 115.700 0.181 0.000 2.473 76 S HA 0.664 5.131 4.470 -0.005 0.000 0.307 76 S C -0.649 173.955 174.600 0.006 0.000 1.094 76 S CA -0.378 57.869 58.200 0.079 0.000 1.070 76 S CB 1.342 64.645 63.200 0.171 0.000 1.019 76 S HN 0.737 nan 8.310 nan 0.000 0.480 77 V N 1.586 121.475 119.914 -0.040 0.000 2.962 77 V HA 0.975 5.092 4.120 -0.005 0.000 0.313 77 V C 0.873 176.953 176.094 -0.023 0.000 1.099 77 V CA -0.098 62.192 62.300 -0.016 0.000 0.971 77 V CB 0.756 32.591 31.823 0.019 0.000 1.028 77 V HN 1.582 nan 8.190 nan 0.000 0.430 78 G N 0.682 109.483 108.800 0.001 0.000 2.176 78 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.232 78 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.232 78 G C -0.567 174.400 174.900 0.110 0.000 0.986 78 G CA 0.634 45.755 45.100 0.034 0.000 0.643 78 G HN 2.072 nan 8.290 nan 0.000 0.522 79 Y N 0.313 120.570 120.300 -0.071 0.000 2.521 79 Y HA 0.624 5.171 4.550 -0.005 0.000 0.332 79 Y C -0.908 174.950 175.900 -0.070 0.000 1.121 79 Y CA -0.388 57.677 58.100 -0.058 0.000 1.037 79 Y CB 1.962 40.393 38.460 -0.049 0.000 1.330 79 Y HN 0.457 nan 8.280 nan 0.000 0.452 80 S N 3.620 118.880 115.700 -0.733 0.000 2.561 80 S HA 0.909 5.376 4.470 -0.005 0.000 0.303 80 S C -0.640 173.526 174.600 -0.724 0.000 1.110 80 S CA 0.361 58.250 58.200 -0.518 0.000 1.034 80 S CB 0.908 63.912 63.200 -0.326 0.000 1.010 80 S HN 1.644 nan 8.310 nan 0.000 0.482 81 G N 2.884 111.507 108.800 -0.295 0.000 2.337 81 G HA2 0.137 4.094 3.960 -0.005 0.000 0.310 81 G HA3 0.137 4.094 3.960 -0.005 0.000 0.310 81 G C -1.426 173.575 174.900 0.169 0.000 1.534 81 G CA -0.966 44.092 45.100 -0.071 0.000 0.982 81 G HN 0.806 nan 8.290 nan 0.000 0.672 82 Q N 0.020 119.898 119.800 0.130 0.000 2.311 82 Q HA 0.530 4.867 4.340 -0.005 0.000 0.272 82 Q C 0.535 176.650 176.000 0.192 0.000 1.012 82 Q CA 0.740 56.627 55.803 0.140 0.000 0.891 82 Q CB 0.476 29.263 28.738 0.081 0.000 1.201 82 Q HN 1.057 nan 8.270 nan 0.000 0.391 83 T N -0.294 114.379 114.554 0.199 0.000 2.812 83 T HA 0.227 4.574 4.350 -0.005 0.000 0.294 83 T C 0.012 174.820 174.700 0.181 0.000 1.159 83 T CA -0.438 61.760 62.100 0.164 0.000 1.008 83 T CB 1.054 69.998 68.868 0.128 0.000 1.289 83 T HN 0.650 nan 8.240 nan 0.000 0.514 84 D N -0.332 120.157 120.400 0.149 0.000 2.328 84 D HA 0.209 4.846 4.640 -0.005 0.000 0.226 84 D C 1.052 177.483 176.300 0.217 0.000 1.066 84 D CA -0.262 53.839 54.000 0.168 0.000 0.861 84 D CB -0.676 40.178 40.800 0.090 0.000 0.912 84 D HN 0.779 nan 8.370 nan 0.000 0.521 85 G N -0.814 108.141 108.800 0.258 0.000 2.588 85 G HA2 0.550 4.507 3.960 -0.005 0.000 0.278 85 G HA3 0.550 4.507 3.960 -0.005 0.000 0.278 85 G C 0.168 175.311 174.900 0.405 0.000 1.307 85 G CA -0.067 45.233 45.100 0.333 0.000 1.016 85 G HN 0.504 nan 8.290 nan 0.000 0.503 86 G N -1.769 107.167 108.800 0.226 0.000 2.338 86 G HA2 0.436 4.393 3.960 -0.005 0.000 0.295 86 G HA3 0.436 4.393 3.960 -0.005 0.000 0.295 86 G C -1.791 172.645 174.900 -0.774 0.000 1.461 86 G CA -0.522 44.434 45.100 -0.240 0.000 0.817 86 G HN 0.989 nan 8.290 nan 0.000 0.556 87 I N 0.226 120.157 120.570 -1.066 0.000 2.545 87 I HA 0.744 4.911 4.170 -0.005 0.000 0.292 87 I C -0.618 174.852 176.117 -1.079 0.000 1.040 87 I CA -0.678 59.926 61.300 -1.161 0.000 1.068 87 I CB 2.021 39.187 38.000 -1.390 0.000 1.251 87 I HN 0.433 nan 8.210 nan 0.000 0.424 88 S N 6.636 121.689 115.700 -1.079 0.000 2.502 88 S HA 0.602 5.070 4.470 -0.005 0.000 0.304 88 S C -0.992 172.749 174.600 -1.431 0.000 1.097 88 S CA -0.336 57.175 58.200 -1.149 0.000 1.045 88 S CB 1.089 63.629 63.200 -1.099 0.000 1.019 88 S HN 0.396 nan 8.310 nan 0.000 0.481 89 F N 1.899 121.234 119.950 -1.024 0.000 2.436 89 F HA 0.567 5.092 4.527 -0.005 0.000 0.340 89 F C -0.421 174.984 175.800 -0.659 0.000 1.113 89 F CA -0.679 56.810 58.000 -0.851 0.000 1.022 89 F CB 1.001 39.538 39.000 -0.770 0.000 1.128 89 F HN 0.508 nan 8.300 nan 0.000 0.466 90 W N 3.781 125.059 121.300 -0.036 0.000 2.666 90 W HA 0.575 5.232 4.660 -0.005 0.000 0.334 90 W C -1.244 175.475 176.519 0.334 0.000 1.051 90 W CA -0.901 56.506 57.345 0.103 0.000 1.224 90 W CB 1.578 31.087 29.460 0.081 0.000 1.405 90 W HN 0.283 nan 8.180 nan 0.000 0.513 91 F N 4.688 124.897 119.950 0.432 0.000 2.810 91 F HA 0.559 5.083 4.527 -0.005 0.000 0.373 91 F C -1.061 174.972 175.800 0.388 0.000 1.174 91 F CA -1.090 57.093 58.000 0.305 0.000 1.141 91 F CB 0.489 39.548 39.000 0.099 0.000 1.420 91 F HN 0.149 nan 8.300 nan 0.000 0.518 92 V N 2.590 122.597 119.914 0.155 0.000 2.841 92 V HA 0.549 4.666 4.120 -0.005 0.000 0.310 92 V C -0.951 175.077 176.094 -0.110 0.000 1.090 92 V CA -0.891 61.540 62.300 0.219 0.000 0.930 92 V CB 1.688 33.706 31.823 0.324 0.000 1.014 92 V HN 0.709 nan 8.190 nan 0.000 0.425 93 Q N 2.335 121.951 119.800 -0.307 0.000 2.295 93 Q HA 0.505 4.843 4.340 -0.005 0.000 0.259 93 Q C -1.182 174.600 176.000 -0.364 0.000 0.976 93 Q CA 0.181 55.542 55.803 -0.736 0.000 0.923 93 Q CB 0.829 29.146 28.738 -0.702 0.000 1.185 93 Q HN 0.947 nan 8.270 nan 0.000 0.410 94 D N 1.046 121.236 120.400 -0.350 0.000 2.683 94 D HA 0.132 4.769 4.640 -0.005 0.000 0.246 94 D C -0.535 175.630 176.300 -0.224 0.000 1.238 94 D CA -0.427 53.427 54.000 -0.244 0.000 0.759 94 D CB 2.048 42.708 40.800 -0.233 0.000 1.349 94 D HN 0.424 nan 8.370 nan 0.000 0.426 95 S N 0.390 115.981 115.700 -0.183 0.000 2.528 95 S HA 0.093 4.561 4.470 -0.005 0.000 0.219 95 S C 0.478 174.988 174.600 -0.150 0.000 0.985 95 S CA 0.286 58.395 58.200 -0.152 0.000 0.914 95 S CB -0.204 62.921 63.200 -0.125 0.000 0.776 95 S HN 0.549 nan 8.310 nan 0.000 0.526 96 N N -0.745 117.845 118.700 -0.183 0.000 2.972 96 N HA 0.415 5.152 4.740 -0.005 0.000 0.262 96 N C -1.076 174.260 175.510 -0.289 0.000 1.478 96 N CA -0.943 51.990 53.050 -0.195 0.000 0.841 96 N CB 0.281 38.663 38.487 -0.175 0.000 1.512 96 N HN -0.108 nan 8.380 nan 0.000 0.548 97 I N 0.546 120.911 120.570 -0.341 0.000 2.845 97 I HA 0.033 4.200 4.170 -0.005 0.000 0.296 97 I C -1.945 173.777 176.117 -0.658 0.000 1.216 97 I CA -0.806 60.120 61.300 -0.624 0.000 1.438 97 I CB 0.122 37.763 38.000 -0.599 0.000 1.342 97 I HN 0.411 nan 8.210 nan 0.000 0.577 98 P HA 0.061 nan 4.420 nan 0.000 0.265 98 P C -0.002 177.026 177.300 -0.453 0.000 1.193 98 P CA 0.087 62.837 63.100 -0.584 0.000 0.765 98 P CB 0.518 31.835 31.700 -0.639 0.000 0.823 99 R N 1.201 121.527 120.500 -0.290 0.000 2.119 99 R HA -0.027 4.311 4.340 -0.005 0.000 0.222 99 R C 0.504 176.702 176.300 -0.170 0.000 1.088 99 R CA 0.772 56.746 56.100 -0.209 0.000 0.984 99 R CB -0.179 30.030 30.300 -0.152 0.000 0.884 99 R HN 0.579 nan 8.270 nan 0.000 0.447 100 D N 0.617 120.917 120.400 -0.165 0.000 2.302 100 D HA 0.047 4.684 4.640 -0.005 0.000 0.248 100 D C 0.052 176.288 176.300 -0.107 0.000 1.094 100 D CA 0.078 54.012 54.000 -0.110 0.000 0.897 100 D CB 0.814 41.566 40.800 -0.080 0.000 1.200 100 D HN -0.150 nan 8.370 nan 0.000 0.429 101 K N 2.327 122.693 120.400 -0.058 0.000 2.592 101 K HA 0.080 4.397 4.320 -0.005 0.000 0.203 101 K C 0.632 177.231 176.600 -0.001 0.000 1.070 101 K CA -0.035 56.238 56.287 -0.024 0.000 1.062 101 K CB 0.773 33.266 32.500 -0.011 0.000 0.814 101 K HN 0.496 nan 8.250 nan 0.000 0.502 102 Q N 0.339 120.138 119.800 -0.001 0.000 2.432 102 Q HA 0.030 4.367 4.340 -0.005 0.000 0.205 102 Q C -0.029 175.976 176.000 0.009 0.000 0.945 102 Q CA 0.528 56.331 55.803 0.000 0.000 0.924 102 Q CB 0.290 29.030 28.738 0.003 0.000 1.016 102 Q HN 0.067 nan 8.270 nan 0.000 0.503 103 L N -0.331 120.943 121.223 0.086 0.000 2.366 103 L HA 0.205 4.542 4.340 -0.005 0.000 0.266 103 L C -1.229 175.832 176.870 0.317 0.000 1.010 103 L CA -0.617 54.327 54.840 0.172 0.000 0.879 103 L CB 0.105 42.377 42.059 0.355 0.000 1.228 103 L HN 0.162 nan 8.230 nan 0.000 0.439 104 Y N 3.781 124.146 120.300 0.108 0.000 3.305 104 Y HA -0.302 4.245 4.550 -0.005 0.000 0.212 104 Y C 1.345 177.304 175.900 0.098 0.000 1.248 104 Y CA 0.995 59.132 58.100 0.062 0.000 1.359 104 Y CB -1.978 36.471 38.460 -0.018 0.000 1.407 104 Y HN 0.944 nan 8.280 nan 0.000 0.572 105 N N -1.492 117.287 118.700 0.133 0.000 2.741 105 N HA -0.159 4.578 4.740 -0.005 0.000 0.250 105 N C 0.141 175.737 175.510 0.143 0.000 1.115 105 N CA 1.480 54.595 53.050 0.108 0.000 0.724 105 N CB -0.910 37.631 38.487 0.091 0.000 1.090 105 N HN 0.968 nan 8.380 nan 0.000 0.558 106 G N -1.423 107.472 108.800 0.159 0.000 2.949 106 G HA2 0.696 4.653 3.960 -0.005 0.000 0.285 106 G HA3 0.696 4.653 3.960 -0.005 0.000 0.285 106 G C -3.243 171.518 174.900 -0.231 0.000 1.395 106 G CA -0.929 44.103 45.100 -0.112 0.000 0.901 106 G HN 0.105 nan 8.290 nan 0.000 0.519 107 P HA 0.145 nan 4.420 nan 0.000 0.282 107 P C 0.681 178.038 177.300 0.095 0.000 1.262 107 P CA -0.133 62.830 63.100 -0.228 0.000 0.773 107 P CB 2.084 33.612 31.700 -0.287 0.000 0.879 108 V N 3.294 123.294 119.914 0.144 0.000 3.041 108 V HA -0.088 4.029 4.120 -0.005 0.000 0.260 108 V C 1.379 177.602 176.094 0.214 0.000 1.105 108 V CA 1.505 63.950 62.300 0.240 0.000 1.125 108 V CB -0.886 31.011 31.823 0.124 0.000 0.730 108 V HN 0.611 nan 8.190 nan 0.000 0.479 109 N N 0.102 118.879 118.700 0.128 0.000 2.380 109 N HA 0.055 4.792 4.740 -0.005 0.000 0.255 109 N C -0.042 175.481 175.510 0.021 0.000 1.158 109 N CA -0.594 52.471 53.050 0.025 0.000 0.878 109 N CB -0.570 37.912 38.487 -0.009 0.000 1.138 109 N HN 0.613 nan 8.380 nan 0.000 0.509 110 Y N -0.709 119.632 120.300 0.067 0.000 2.357 110 Y HA 0.456 5.003 4.550 -0.005 0.000 0.340 110 Y C -0.084 175.889 175.900 0.122 0.000 1.260 110 Y CA -1.070 57.084 58.100 0.091 0.000 1.425 110 Y CB 0.519 39.113 38.460 0.223 0.000 1.326 110 Y HN -0.091 nan 8.280 nan 0.000 0.580 111 D N 1.240 121.750 120.400 0.182 0.000 2.464 111 D HA 0.520 5.157 4.640 -0.005 0.000 0.243 111 D C 0.150 176.674 176.300 0.374 0.000 1.104 111 D CA 0.495 54.586 54.000 0.151 0.000 0.883 111 D CB 0.544 41.378 40.800 0.056 0.000 1.050 111 D HN 1.076 nan 8.370 nan 0.000 0.524 112 G N 2.045 111.178 108.800 0.555 0.000 2.384 112 G HA2 0.152 4.109 3.960 -0.005 0.000 0.150 112 G HA3 0.152 4.109 3.960 -0.005 0.000 0.150 112 G C -1.820 173.618 174.900 0.896 0.000 1.269 112 G CA -0.457 45.110 45.100 0.778 0.000 1.094 112 G HN 0.534 nan 8.290 nan 0.000 0.467 113 L N 1.004 122.725 121.223 0.830 0.000 2.341 113 L HA 0.799 5.136 4.340 -0.005 0.000 0.278 113 L C -0.098 176.961 176.870 0.315 0.000 1.005 113 L CA -0.512 54.732 54.840 0.673 0.000 0.818 113 L CB 1.896 44.401 42.059 0.743 0.000 1.259 113 L HN 0.788 nan 8.230 nan 0.000 0.418 114 Q N 5.167 125.000 119.800 0.055 0.000 2.322 114 Q HA 0.518 4.855 4.340 -0.005 0.000 0.265 114 Q C -1.880 173.966 176.000 -0.257 0.000 0.985 114 Q CA -0.653 54.871 55.803 -0.465 0.000 0.849 114 Q CB 1.432 29.657 28.738 -0.854 0.000 1.274 114 Q HN 0.774 nan 8.270 nan 0.000 0.449 115 L N 5.124 126.159 121.223 -0.313 0.000 2.276 115 L HA 0.405 4.742 4.340 -0.005 0.000 0.286 115 L C -0.744 175.925 176.870 -0.335 0.000 1.024 115 L CA -0.821 53.916 54.840 -0.171 0.000 0.826 115 L CB 1.276 43.308 42.059 -0.046 0.000 1.211 115 L HN 0.537 nan 8.230 nan 0.000 0.422 116 L N 5.266 126.287 121.223 -0.335 0.000 2.296 116 L HA 0.534 4.871 4.340 -0.005 0.000 0.286 116 L C -0.590 176.069 176.870 -0.352 0.000 1.023 116 L CA -0.204 54.352 54.840 -0.472 0.000 0.812 116 L CB 1.737 43.506 42.059 -0.483 0.000 1.223 116 L HN 0.232 nan 8.230 nan 0.000 0.421 117 V N 6.150 125.788 119.914 -0.461 0.000 2.347 117 V HA 0.616 4.733 4.120 -0.005 0.000 0.280 117 V C -0.456 175.352 176.094 -0.477 0.000 1.021 117 V CA -0.351 61.689 62.300 -0.433 0.000 0.847 117 V CB 1.054 32.559 31.823 -0.530 0.000 0.990 117 V HN 0.939 nan 8.190 nan 0.000 0.444 118 D N 4.129 124.412 120.400 -0.195 0.000 2.713 118 D HA 0.199 4.836 4.640 -0.005 0.000 0.306 118 D C -0.576 175.904 176.300 0.300 0.000 1.299 118 D CA -0.499 53.541 54.000 0.067 0.000 0.823 118 D CB 1.750 42.575 40.800 0.042 0.000 1.353 118 D HN 0.408 nan 8.370 nan 0.000 0.447 119 N N -0.811 118.082 118.700 0.321 0.000 2.232 119 N HA 0.045 4.782 4.740 -0.005 0.000 0.240 119 N C -0.314 175.246 175.510 0.084 0.000 1.307 119 N CA -0.347 52.829 53.050 0.211 0.000 0.859 119 N CB -0.648 37.974 38.487 0.225 0.000 1.260 119 N HN 0.484 nan 8.380 nan 0.000 0.501 120 N N -0.401 118.350 118.700 0.085 0.000 2.412 120 N HA 0.069 4.806 4.740 -0.005 0.000 0.184 120 N C 0.460 175.791 175.510 -0.297 0.000 1.101 120 N CA 0.069 53.132 53.050 0.022 0.000 0.881 120 N CB 0.290 38.896 38.487 0.199 0.000 0.969 120 N HN 0.320 nan 8.380 nan 0.000 0.459 121 G N 0.669 109.026 108.800 -0.738 0.000 2.547 121 G HA2 0.236 4.193 3.960 -0.005 0.000 0.291 121 G HA3 0.236 4.193 3.960 -0.005 0.000 0.291 121 G C -1.808 172.809 174.900 -0.471 0.000 1.211 121 G CA -0.829 43.517 45.100 -1.257 0.000 0.950 121 G HN 0.008 nan 8.290 nan 0.000 0.504 122 P HA 0.001 nan 4.420 nan 0.000 0.222 122 P C 1.661 178.903 177.300 -0.096 0.000 1.147 122 P CA 0.641 63.657 63.100 -0.140 0.000 0.790 122 P CB 0.170 31.827 31.700 -0.073 0.000 0.780 123 L N -2.664 118.498 121.223 -0.102 0.000 2.554 123 L HA 0.202 4.539 4.340 -0.005 0.000 0.226 123 L C 1.375 178.224 176.870 -0.034 0.000 1.137 123 L CA 0.327 55.139 54.840 -0.047 0.000 0.863 123 L CB -1.073 40.971 42.059 -0.025 0.000 0.985 123 L HN 0.112 nan 8.230 nan 0.000 0.451 124 G N 0.329 109.097 108.800 -0.054 0.000 2.584 124 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.229 124 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.229 124 G C -2.670 172.251 174.900 0.036 0.000 1.320 124 G CA -0.984 44.107 45.100 -0.014 0.000 0.891 124 G HN 0.030 nan 8.290 nan 0.000 0.573 125 P HA 0.359 nan 4.420 nan 0.000 0.262 125 P C 0.267 177.679 177.300 0.187 0.000 1.199 125 P CA 1.156 64.384 63.100 0.214 0.000 0.763 125 P CB 0.593 32.380 31.700 0.145 0.000 0.790 126 T N 0.901 115.574 114.554 0.199 0.000 2.864 126 T HA 0.594 4.941 4.350 -0.005 0.000 0.299 126 T C -0.938 173.814 174.700 0.086 0.000 1.166 126 T CA -0.980 61.193 62.100 0.122 0.000 1.007 126 T CB 1.181 70.094 68.868 0.075 0.000 1.219 126 T HN 0.229 nan 8.240 nan 0.000 0.506 127 L N 1.383 122.651 121.223 0.075 0.000 2.294 127 L HA 0.659 4.996 4.340 -0.005 0.000 0.283 127 L C -0.466 176.452 176.870 0.081 0.000 1.015 127 L CA -0.769 54.095 54.840 0.040 0.000 0.831 127 L CB 0.758 42.841 42.059 0.040 0.000 1.217 127 L HN 0.650 nan 8.230 nan 0.000 0.420 128 R N 3.177 123.678 120.500 0.000 0.000 2.637 128 R HA 0.586 4.923 4.340 -0.005 0.000 0.291 128 R C -0.219 175.987 176.300 -0.157 0.000 0.963 128 R CA -0.736 55.311 56.100 -0.089 0.000 0.901 128 R CB 1.946 32.188 30.300 -0.098 0.000 1.160 128 R HN 0.737 nan 8.270 nan 0.000 0.457 129 G N 1.993 110.481 108.800 -0.521 0.000 2.322 129 G HA2 0.288 4.245 3.960 -0.005 0.000 0.309 129 G HA3 0.288 4.245 3.960 -0.005 0.000 0.309 129 G C -0.694 173.863 174.900 -0.571 0.000 1.121 129 G CA -0.396 44.303 45.100 -0.669 0.000 0.886 129 G HN 0.298 nan 8.290 nan 0.000 0.447 130 Q N 1.019 120.832 119.800 0.022 0.000 2.365 130 Q HA 0.573 4.910 4.340 -0.005 0.000 0.269 130 Q C -1.280 175.048 176.000 0.545 0.000 1.061 130 Q CA -0.886 55.059 55.803 0.237 0.000 0.816 130 Q CB 2.921 31.754 28.738 0.159 0.000 1.325 130 Q HN 0.397 nan 8.270 nan 0.000 0.446 131 L N 1.939 123.441 121.223 0.466 0.000 2.370 131 L HA 0.606 4.943 4.340 -0.005 0.000 0.266 131 L C -1.006 175.960 176.870 0.160 0.000 1.002 131 L CA -0.252 54.811 54.840 0.371 0.000 0.818 131 L CB 2.100 44.199 42.059 0.067 0.000 1.325 131 L HN 0.685 nan 8.230 nan 0.000 0.418 132 N N -0.232 118.476 118.700 0.014 0.000 2.825 132 N HA 0.456 5.193 4.740 -0.005 0.000 0.253 132 N C -1.395 174.034 175.510 -0.134 0.000 1.426 132 N CA -0.386 52.488 53.050 -0.293 0.000 0.851 132 N CB 1.778 39.705 38.487 -0.933 0.000 1.470 132 N HN 0.580 nan 8.380 nan 0.000 0.517 133 D N -0.455 119.875 120.400 -0.117 0.000 2.563 133 D HA 0.262 4.899 4.640 -0.005 0.000 0.237 133 D C 0.942 177.218 176.300 -0.041 0.000 1.282 133 D CA 0.326 54.314 54.000 -0.020 0.000 0.816 133 D CB -0.328 40.478 40.800 0.009 0.000 1.066 133 D HN 0.850 nan 8.370 nan 0.000 0.501 134 G N 0.896 109.636 108.800 -0.099 0.000 2.220 134 G HA2 -0.447 3.510 3.960 -0.005 0.000 0.269 134 G HA3 -0.447 3.510 3.960 -0.005 0.000 0.269 134 G C 1.091 175.956 174.900 -0.059 0.000 0.977 134 G CA 0.788 45.844 45.100 -0.073 0.000 0.634 134 G HN 0.451 nan 8.290 nan 0.000 0.539 135 Q N -0.349 119.420 119.800 -0.052 0.000 2.172 135 Q HA 0.101 4.438 4.340 -0.005 0.000 0.200 135 Q C 0.977 176.954 176.000 -0.039 0.000 0.964 135 Q CA 1.116 56.897 55.803 -0.037 0.000 0.855 135 Q CB 0.147 28.870 28.738 -0.026 0.000 0.918 135 Q HN 0.551 nan 8.270 nan 0.000 0.444 136 K N 0.554 120.925 120.400 -0.048 0.000 2.435 136 K HA 0.375 4.692 4.320 -0.005 0.000 0.251 136 K C -2.684 173.886 176.600 -0.049 0.000 0.954 136 K CA -2.209 54.054 56.287 -0.040 0.000 0.820 136 K CB 2.013 34.494 32.500 -0.031 0.000 1.292 136 K HN -0.166 nan 8.250 nan 0.000 0.436 137 P HA -0.016 nan 4.420 nan 0.000 0.271 137 P C -0.169 177.125 177.300 -0.009 0.000 1.218 137 P CA -0.459 62.634 63.100 -0.012 0.000 0.780 137 P CB 0.559 32.262 31.700 0.006 0.000 0.901 138 V N -0.885 119.038 119.914 0.014 0.000 2.924 138 V HA 0.186 4.303 4.120 -0.005 0.000 0.305 138 V C 0.461 176.577 176.094 0.037 0.000 1.073 138 V CA -0.376 61.943 62.300 0.031 0.000 1.098 138 V CB 0.172 32.054 31.823 0.098 0.000 1.000 138 V HN 0.427 nan 8.190 nan 0.000 0.484 139 D N 2.539 122.952 120.400 0.021 0.000 2.352 139 D HA 0.198 4.835 4.640 -0.005 0.000 0.245 139 D C 1.012 177.317 176.300 0.010 0.000 1.224 139 D CA -0.053 53.955 54.000 0.014 0.000 0.879 139 D CB 1.163 41.967 40.800 0.007 0.000 1.057 139 D HN 0.680 nan 8.370 nan 0.000 0.491 140 K N 1.079 121.485 120.400 0.011 0.000 2.211 140 K HA -0.144 4.173 4.320 -0.005 0.000 0.204 140 K C 1.873 178.452 176.600 -0.034 0.000 1.047 140 K CA 1.537 57.818 56.287 -0.009 0.000 0.935 140 K CB -0.037 32.456 32.500 -0.012 0.000 0.728 140 K HN 0.507 nan 8.250 nan 0.000 0.452 141 T N -0.872 113.676 114.554 -0.009 0.000 3.007 141 T HA -0.074 4.273 4.350 -0.005 0.000 0.270 141 T C 1.393 176.097 174.700 0.006 0.000 1.107 141 T CA 0.909 63.014 62.100 0.008 0.000 1.118 141 T CB -0.005 68.875 68.868 0.021 0.000 0.889 141 T HN 0.157 nan 8.240 nan 0.000 0.506 142 K N -0.079 120.311 120.400 -0.016 0.000 2.387 142 K HA 0.424 4.741 4.320 -0.005 0.000 0.203 142 K C 1.564 178.134 176.600 -0.050 0.000 1.030 142 K CA -0.293 55.990 56.287 -0.007 0.000 1.099 142 K CB 0.248 32.750 32.500 0.003 0.000 0.863 142 K HN 0.287 nan 8.250 nan 0.000 0.529 143 I N 0.708 121.187 120.570 -0.152 0.000 2.208 143 I HA -0.315 3.852 4.170 -0.005 0.000 0.245 143 I C 1.567 177.541 176.117 -0.238 0.000 1.097 143 I CA 1.901 63.058 61.300 -0.239 0.000 1.363 143 I CB -0.178 37.594 38.000 -0.379 0.000 1.051 143 I HN 0.229 nan 8.210 nan 0.000 0.413 144 Y N 0.249 120.567 120.300 0.030 0.000 2.373 144 Y HA -0.150 4.397 4.550 -0.005 0.000 0.293 144 Y C 2.171 178.069 175.900 -0.004 0.000 1.129 144 Y CA 0.586 58.691 58.100 0.008 0.000 1.226 144 Y CB -0.600 37.872 38.460 0.020 0.000 1.000 144 Y HN 0.182 nan 8.280 nan 0.000 0.549 145 D N -0.591 119.878 120.400 0.114 0.000 2.323 145 D HA -0.054 4.583 4.640 -0.005 0.000 0.209 145 D C 1.285 177.600 176.300 0.026 0.000 0.973 145 D CA 0.783 54.823 54.000 0.067 0.000 0.874 145 D CB 0.016 40.850 40.800 0.058 0.000 0.930 145 D HN 0.481 nan 8.370 nan 0.000 0.521 146 Q N -0.076 119.727 119.800 0.004 0.000 2.247 146 Q HA 0.142 4.479 4.340 -0.005 0.000 0.211 146 Q C 0.033 176.013 176.000 -0.032 0.000 0.861 146 Q CA -0.109 55.685 55.803 -0.013 0.000 0.949 146 Q CB 0.805 29.537 28.738 -0.011 0.000 1.115 146 Q HN -0.031 nan 8.270 nan 0.000 0.507 147 S N 1.544 117.210 115.700 -0.056 0.000 2.563 147 S HA -0.058 4.409 4.470 -0.005 0.000 0.294 147 S C 0.721 175.214 174.600 -0.179 0.000 1.279 147 S CA -0.092 58.015 58.200 -0.155 0.000 1.069 147 S CB 0.074 63.164 63.200 -0.183 0.000 0.828 147 S HN 0.403 nan 8.310 nan 0.000 0.497 148 F N 0.359 120.177 119.950 -0.221 0.000 2.615 148 F HA 0.605 5.130 4.527 -0.005 0.000 0.297 148 F C 0.636 176.290 175.800 -0.243 0.000 1.124 148 F CA 0.017 57.872 58.000 -0.241 0.000 1.451 148 F CB -0.125 38.680 39.000 -0.325 0.000 1.103 148 F HN 0.627 nan 8.300 nan 0.000 0.569 149 A N -0.025 122.260 122.820 -0.891 0.000 2.597 149 A HA 0.703 5.020 4.320 -0.005 0.000 0.292 149 A C -0.735 176.288 177.584 -0.935 0.000 1.057 149 A CA -0.092 51.405 52.037 -0.901 0.000 0.674 149 A CB 0.597 18.841 19.000 -1.260 0.000 1.278 149 A HN 0.728 nan 8.150 nan 0.000 0.416 150 S N -1.151 114.290 115.700 -0.431 0.000 2.595 150 S HA 0.782 5.249 4.470 -0.005 0.000 0.270 150 S C -0.478 174.200 174.600 0.130 0.000 1.145 150 S CA -0.241 57.907 58.200 -0.086 0.000 0.825 150 S CB 0.716 63.864 63.200 -0.086 0.000 1.107 150 S HN 2.579 nan 8.310 nan 0.000 0.461 151 c N 0.590 119.290 118.600 0.166 0.000 2.994 151 c HA 0.827 5.394 4.570 -0.005 0.000 0.304 151 c C -0.497 173.647 174.090 0.089 0.000 1.273 151 c CA -1.186 55.214 56.329 0.120 0.000 1.537 151 c CB -0.199 42.384 42.510 0.122 0.000 2.001 151 c HN 1.028 nan 8.230 nan 0.000 0.471 152 L N 2.167 123.433 121.223 0.072 0.000 2.416 152 L HA 0.486 4.823 4.340 -0.005 0.000 0.272 152 L C 0.252 177.176 176.870 0.090 0.000 1.161 152 L CA 0.384 55.267 54.840 0.072 0.000 0.845 152 L CB 0.725 42.814 42.059 0.049 0.000 1.119 152 L HN 0.810 nan 8.230 nan 0.000 0.464 153 M N 2.774 122.451 119.600 0.128 0.000 2.215 153 M HA 0.357 4.834 4.480 -0.005 0.000 0.251 153 M C -0.475 175.967 176.300 0.236 0.000 0.987 153 M CA -0.361 55.039 55.300 0.167 0.000 1.025 153 M CB 1.521 34.232 32.600 0.186 0.000 2.064 153 M HN 0.630 nan 8.290 nan 0.000 0.473 154 G N 3.708 112.594 108.800 0.143 0.000 2.378 154 G HA2 0.318 4.275 3.960 -0.005 0.000 0.255 154 G HA3 0.318 4.275 3.960 -0.005 0.000 0.255 154 G C -0.590 174.403 174.900 0.155 0.000 1.270 154 G CA -0.054 45.090 45.100 0.075 0.000 0.876 154 G HN 0.937 nan 8.290 nan 0.000 0.521 155 Y N -0.961 119.394 120.300 0.092 0.000 2.459 155 Y HA 0.396 4.943 4.550 -0.005 0.000 0.271 155 Y C 0.889 176.831 175.900 0.070 0.000 1.063 155 Y CA -0.657 57.508 58.100 0.107 0.000 1.216 155 Y CB 0.090 38.724 38.460 0.289 0.000 1.335 155 Y HN 0.407 nan 8.280 nan 0.000 0.550 156 Q N 2.080 121.572 119.800 -0.513 0.000 2.354 156 Q HA 0.110 4.447 4.340 -0.005 0.000 0.244 156 Q C -0.355 175.559 176.000 -0.144 0.000 0.969 156 Q CA 0.376 55.998 55.803 -0.301 0.000 0.885 156 Q CB 0.688 29.205 28.738 -0.368 0.000 1.241 156 Q HN 0.371 nan 8.270 nan 0.000 0.461 157 D N 0.279 120.626 120.400 -0.088 0.000 2.772 157 D HA -0.161 4.476 4.640 -0.005 0.000 0.233 157 D C -1.357 174.906 176.300 -0.062 0.000 1.143 157 D CA 0.848 54.803 54.000 -0.076 0.000 0.700 157 D CB -0.854 39.882 40.800 -0.107 0.000 1.076 157 D HN 0.286 nan 8.370 nan 0.000 0.430 158 S N -0.943 114.730 115.700 -0.045 0.000 2.640 158 S HA 0.469 4.936 4.470 -0.005 0.000 0.320 158 S C 1.325 175.894 174.600 -0.052 0.000 1.097 158 S CA 0.118 58.286 58.200 -0.052 0.000 1.092 158 S CB 1.044 64.211 63.200 -0.054 0.000 0.988 158 S HN 0.280 nan 8.310 nan 0.000 0.470 159 S N 3.627 119.296 115.700 -0.051 0.000 2.370 159 S HA -0.052 4.415 4.470 -0.005 0.000 0.226 159 S C 0.801 175.344 174.600 -0.094 0.000 1.033 159 S CA 0.639 58.809 58.200 -0.051 0.000 1.011 159 S CB -0.531 62.643 63.200 -0.043 0.000 0.852 159 S HN 0.517 nan 8.310 nan 0.000 0.457 160 V N 4.695 124.544 119.914 -0.109 0.000 2.508 160 V HA 0.292 4.409 4.120 -0.005 0.000 0.281 160 V C -2.133 173.840 176.094 -0.202 0.000 1.041 160 V CA -1.813 60.395 62.300 -0.152 0.000 1.016 160 V CB 0.320 32.074 31.823 -0.116 0.000 0.984 160 V HN 0.253 nan 8.190 nan 0.000 0.478 161 P HA 0.200 nan 4.420 nan 0.000 0.269 161 P C -0.437 176.709 177.300 -0.257 0.000 1.215 161 P CA 0.050 62.952 63.100 -0.330 0.000 0.780 161 P CB 0.481 31.897 31.700 -0.474 0.000 0.898 162 S N 0.253 115.750 115.700 -0.338 0.000 2.549 162 S HA 0.546 5.013 4.470 -0.005 0.000 0.297 162 S C -0.335 174.256 174.600 -0.014 0.000 1.115 162 S CA -0.442 57.640 58.200 -0.197 0.000 1.059 162 S CB 0.924 63.982 63.200 -0.236 0.000 1.046 162 S HN 0.325 nan 8.310 nan 0.000 0.506 163 T N 2.587 117.168 114.554 0.045 0.000 2.786 163 T HA 0.493 4.840 4.350 -0.005 0.000 0.283 163 T C -0.293 174.455 174.700 0.080 0.000 0.992 163 T CA -0.324 61.836 62.100 0.099 0.000 0.954 163 T CB 0.282 69.180 68.868 0.050 0.000 0.934 163 T HN 0.404 nan 8.240 nan 0.000 0.440 164 I N 3.402 124.020 120.570 0.081 0.000 2.315 164 I HA 0.436 4.603 4.170 -0.005 0.000 0.291 164 I C 0.516 176.618 176.117 -0.026 0.000 1.006 164 I CA -0.660 60.614 61.300 -0.044 0.000 1.265 164 I CB 1.042 38.895 38.000 -0.246 0.000 1.387 164 I HN 0.283 nan 8.210 nan 0.000 0.475 165 R N 6.399 126.864 120.500 -0.058 0.000 2.343 165 R HA 0.630 4.967 4.340 -0.005 0.000 0.320 165 R C -1.682 174.563 176.300 -0.091 0.000 0.956 165 R CA -0.493 55.573 56.100 -0.056 0.000 0.836 165 R CB 1.505 31.760 30.300 -0.075 0.000 1.151 165 R HN 0.448 nan 8.270 nan 0.000 0.450 166 V N 4.223 124.100 119.914 -0.061 0.000 2.384 166 V HA 0.353 4.470 4.120 -0.005 0.000 0.287 166 V C -0.021 175.975 176.094 -0.163 0.000 1.020 166 V CA -0.661 61.593 62.300 -0.077 0.000 0.850 166 V CB 1.545 33.385 31.823 0.028 0.000 0.987 166 V HN 0.938 nan 8.190 nan 0.000 0.436 167 T N 1.720 116.153 114.554 -0.202 0.000 2.829 167 T HA 0.646 4.993 4.350 -0.005 0.000 0.280 167 T C -1.133 173.385 174.700 -0.303 0.000 0.999 167 T CA -0.672 61.246 62.100 -0.304 0.000 0.983 167 T CB 1.597 70.331 68.868 -0.223 0.000 0.968 167 T HN 0.453 nan 8.240 nan 0.000 0.446 168 Y N 2.299 122.155 120.300 -0.740 0.000 2.376 168 Y HA 0.489 5.037 4.550 -0.002 0.000 0.326 168 Y C -1.052 174.643 175.900 -0.341 0.000 0.970 168 Y CA -1.372 56.410 58.100 -0.531 0.000 1.248 168 Y CB 1.306 39.330 38.460 -0.727 0.000 1.117 168 Y HN 0.800 nan 8.280 nan 0.000 0.476 169 D N 6.416 126.534 120.400 -0.470 0.000 2.464 169 D HA 0.201 4.838 4.640 -0.005 0.000 0.243 169 D C 0.533 176.616 176.300 -0.363 0.000 1.104 169 D CA -0.132 53.672 54.000 -0.327 0.000 0.883 169 D CB 0.872 41.542 40.800 -0.218 0.000 1.050 169 D HN 0.771 nan 8.370 nan 0.000 0.524 170 L N 2.336 123.379 121.223 -0.300 0.000 2.275 170 L HA -0.088 4.249 4.340 -0.005 0.000 0.215 170 L C 1.391 178.179 176.870 -0.137 0.000 1.119 170 L CA 0.902 55.607 54.840 -0.225 0.000 0.790 170 L CB 0.011 42.016 42.059 -0.090 0.000 0.919 170 L HN 0.274 nan 8.230 nan 0.000 0.443 171 E N -0.908 119.225 120.200 -0.112 0.000 2.478 171 E HA -0.089 4.258 4.350 -0.005 0.000 0.194 171 E C 0.457 177.007 176.600 -0.083 0.000 1.045 171 E CA 0.304 56.658 56.400 -0.076 0.000 0.868 171 E CB 0.014 29.681 29.700 -0.055 0.000 0.885 171 E HN 0.123 nan 8.360 nan 0.000 0.505 172 D N 0.643 120.976 120.400 -0.112 0.000 3.035 172 D HA 0.050 4.687 4.640 -0.005 0.000 0.290 172 D C -0.793 175.442 176.300 -0.107 0.000 1.360 172 D CA -0.327 53.614 54.000 -0.099 0.000 0.862 172 D CB -0.441 40.298 40.800 -0.100 0.000 1.078 172 D HN -0.117 nan 8.370 nan 0.000 0.487 173 D N 1.866 122.206 120.400 -0.101 0.000 2.697 173 D HA -0.257 4.381 4.640 -0.005 0.000 0.235 173 D C -0.578 175.643 176.300 -0.133 0.000 1.167 173 D CA 0.761 54.704 54.000 -0.095 0.000 0.656 173 D CB -1.269 39.490 40.800 -0.068 0.000 1.025 173 D HN 0.418 nan 8.370 nan 0.000 0.419 174 N N -1.660 116.908 118.700 -0.220 0.000 2.758 174 N HA -0.251 4.486 4.740 -0.005 0.000 0.248 174 N C -0.070 175.265 175.510 -0.291 0.000 1.076 174 N CA 0.704 53.534 53.050 -0.366 0.000 0.696 174 N CB -1.271 37.103 38.487 -0.189 0.000 0.979 174 N HN 0.475 nan 8.380 nan 0.000 0.550 175 L N 0.951 122.029 121.223 -0.241 0.000 2.477 175 L HA 0.216 4.553 4.340 -0.005 0.000 0.272 175 L C 0.114 176.942 176.870 -0.071 0.000 1.157 175 L CA 0.027 54.794 54.840 -0.122 0.000 0.889 175 L CB 0.309 42.304 42.059 -0.106 0.000 1.158 175 L HN 0.270 nan 8.230 nan 0.000 0.473 176 L N 6.518 127.798 121.223 0.095 0.000 2.265 176 L HA 0.480 4.817 4.340 -0.005 0.000 0.289 176 L C -0.536 176.417 176.870 0.139 0.000 1.033 176 L CA 0.051 55.020 54.840 0.215 0.000 0.814 176 L CB 0.633 42.900 42.059 0.345 0.000 1.203 176 L HN 0.726 nan 8.230 nan 0.000 0.423 177 K N 4.170 124.584 120.400 0.023 0.000 2.345 177 K HA 0.722 5.039 4.320 -0.005 0.000 0.255 177 K C -1.842 174.659 176.600 -0.166 0.000 0.934 177 K CA -0.725 55.527 56.287 -0.058 0.000 0.801 177 K CB 1.845 34.299 32.500 -0.076 0.000 1.137 177 K HN 0.464 nan 8.250 nan 0.000 0.424 178 V N 4.429 124.132 119.914 -0.353 0.000 2.444 178 V HA 0.340 4.457 4.120 -0.005 0.000 0.294 178 V C -0.780 175.095 176.094 -0.365 0.000 1.022 178 V CA -0.737 61.283 62.300 -0.466 0.000 0.850 178 V CB 1.554 32.814 31.823 -0.938 0.000 0.992 178 V HN 0.829 nan 8.190 nan 0.000 0.426 179 Q N 2.759 122.422 119.800 -0.228 0.000 2.377 179 Q HA 0.759 5.096 4.340 -0.005 0.000 0.271 179 Q C -1.421 174.512 176.000 -0.112 0.000 1.077 179 Q CA -0.798 54.914 55.803 -0.152 0.000 0.820 179 Q CB 3.169 31.840 28.738 -0.111 0.000 1.347 179 Q HN 0.548 nan 8.270 nan 0.000 0.444 180 V N 2.419 122.291 119.914 -0.070 0.000 2.407 180 V HA 0.144 4.261 4.120 -0.005 0.000 0.291 180 V C -0.753 175.330 176.094 -0.017 0.000 1.018 180 V CA -0.620 61.666 62.300 -0.023 0.000 0.842 180 V CB 1.548 33.376 31.823 0.008 0.000 0.996 180 V HN 0.839 nan 8.190 nan 0.000 0.426 181 D N 4.773 125.166 120.400 -0.012 0.000 2.686 181 D HA -0.207 4.430 4.640 -0.005 0.000 0.235 181 D C 0.903 177.184 176.300 -0.031 0.000 1.160 181 D CA 1.214 55.202 54.000 -0.021 0.000 0.645 181 D CB -0.818 39.970 40.800 -0.020 0.000 1.039 181 D HN 0.854 nan 8.370 nan 0.000 0.423 182 N N -2.035 116.641 118.700 -0.040 0.000 2.909 182 N HA -0.222 4.515 4.740 -0.005 0.000 0.242 182 N C -0.206 175.276 175.510 -0.047 0.000 0.975 182 N CA 1.264 54.284 53.050 -0.049 0.000 0.921 182 N CB -0.749 37.710 38.487 -0.046 0.000 1.112 182 N HN 0.533 nan 8.380 nan 0.000 0.581 183 K N 0.830 121.205 120.400 -0.041 0.000 2.159 183 K HA 0.487 4.804 4.320 -0.005 0.000 0.266 183 K C 0.168 176.738 176.600 -0.049 0.000 0.975 183 K CA -0.628 55.637 56.287 -0.036 0.000 0.865 183 K CB 2.135 34.622 32.500 -0.022 0.000 1.087 183 K HN -0.178 nan 8.250 nan 0.000 0.446 184 V N 3.109 122.995 119.914 -0.047 0.000 2.540 184 V HA -0.122 3.995 4.120 -0.005 0.000 0.297 184 V C 1.251 177.316 176.094 -0.049 0.000 1.024 184 V CA 0.023 62.286 62.300 -0.061 0.000 1.105 184 V CB 0.825 32.626 31.823 -0.036 0.000 0.938 184 V HN 1.040 nan 8.190 nan 0.000 0.482 185 c N 6.355 124.890 118.600 -0.107 0.000 2.576 185 c HA 0.329 4.896 4.570 -0.005 0.000 0.281 185 c C 0.550 174.681 174.090 0.069 0.000 1.292 185 c CA 0.601 56.891 56.329 -0.066 0.000 1.697 185 c CB -0.612 41.780 42.510 -0.197 0.000 2.109 185 c HN 0.852 nan 8.230 nan 0.000 0.497 186 F N 0.501 120.455 119.950 0.007 0.000 2.713 186 F HA 0.634 5.157 4.527 -0.006 0.000 0.311 186 F C -1.126 174.707 175.800 0.053 0.000 1.141 186 F CA -0.909 57.108 58.000 0.028 0.000 0.939 186 F CB 0.628 39.639 39.000 0.019 0.000 1.325 186 F HN 0.438 nan 8.300 nan 0.000 0.453 187 Q N 0.372 120.393 119.800 0.369 0.000 2.462 187 Q HA 0.758 5.095 4.340 -0.005 0.000 0.285 187 Q C -1.823 174.360 176.000 0.304 0.000 1.035 187 Q CA -0.940 55.033 55.803 0.284 0.000 0.799 187 Q CB 2.669 31.472 28.738 0.109 0.000 1.452 187 Q HN 1.009 nan 8.270 nan 0.000 0.404 188 T N -0.480 114.229 114.554 0.259 0.000 2.885 188 T HA 0.466 4.813 4.350 -0.005 0.000 0.322 188 T C -1.001 173.748 174.700 0.081 0.000 1.387 188 T CA -0.543 61.666 62.100 0.181 0.000 1.041 188 T CB 1.728 70.753 68.868 0.262 0.000 1.287 188 T HN 0.714 nan 8.240 nan 0.000 0.491 189 R N 1.384 121.887 120.500 0.005 0.000 2.509 189 R HA 0.296 4.633 4.340 -0.005 0.000 0.300 189 R C 1.499 177.738 176.300 -0.103 0.000 0.985 189 R CA -0.218 55.856 56.100 -0.043 0.000 1.092 189 R CB 0.387 30.655 30.300 -0.053 0.000 1.237 189 R HN 0.435 nan 8.270 nan 0.000 0.546 190 K N 0.389 120.686 120.400 -0.172 0.000 2.361 190 K HA 0.108 4.425 4.320 -0.005 0.000 0.196 190 K C 0.342 176.723 176.600 -0.365 0.000 1.039 190 K CA 0.485 56.542 56.287 -0.384 0.000 1.001 190 K CB 0.696 32.751 32.500 -0.740 0.000 0.795 190 K HN -0.076 nan 8.250 nan 0.000 0.495 191 V N 3.111 122.890 119.914 -0.226 0.000 2.407 191 V HA 0.194 4.311 4.120 -0.005 0.000 0.278 191 V C -0.058 175.901 176.094 -0.225 0.000 1.037 191 V CA -0.650 61.489 62.300 -0.269 0.000 0.900 191 V CB 1.238 32.819 31.823 -0.405 0.000 0.983 191 V HN 0.131 nan 8.190 nan 0.000 0.459 192 R N 4.507 124.870 120.500 -0.228 0.000 2.412 192 R HA 0.436 4.773 4.340 -0.005 0.000 0.304 192 R C -1.320 174.958 176.300 -0.036 0.000 1.066 192 R CA -0.464 55.610 56.100 -0.043 0.000 0.923 192 R CB 1.039 31.354 30.300 0.025 0.000 1.156 192 R HN 0.462 nan 8.270 nan 0.000 0.513 193 F N 4.412 124.476 119.950 0.190 0.000 2.420 193 F HA 0.361 4.885 4.527 -0.004 0.000 0.352 193 F C -1.188 174.777 175.800 0.275 0.000 1.108 193 F CA -2.312 55.808 58.000 0.201 0.000 1.162 193 F CB 0.473 39.492 39.000 0.032 0.000 1.118 193 F HN 0.246 nan 8.300 nan 0.000 0.510 194 P HA 0.147 nan 4.420 nan 0.000 0.274 194 P C -0.718 176.814 177.300 0.388 0.000 1.237 194 P CA -0.456 62.849 63.100 0.341 0.000 0.793 194 P CB 0.870 32.714 31.700 0.239 0.000 0.977 195 S N -0.105 115.756 115.700 0.269 0.000 2.560 195 S HA 0.535 5.002 4.470 -0.005 0.000 0.284 195 S C 0.745 175.462 174.600 0.197 0.000 1.327 195 S CA 0.597 58.939 58.200 0.237 0.000 1.055 195 S CB 0.166 63.454 63.200 0.146 0.000 0.868 195 S HN 0.964 nan 8.310 nan 0.000 0.506 196 G N 0.646 109.562 108.800 0.193 0.000 2.315 196 G HA2 0.384 4.341 3.960 -0.005 0.000 0.294 196 G HA3 0.384 4.341 3.960 -0.005 0.000 0.294 196 G C -1.365 173.533 174.900 -0.004 0.000 1.300 196 G CA -0.728 44.394 45.100 0.037 0.000 0.843 196 G HN 0.664 nan 8.290 nan 0.000 0.527 197 S N -0.599 114.983 115.700 -0.197 0.000 2.442 197 S HA 0.752 5.219 4.470 -0.005 0.000 0.297 197 S C -1.173 173.205 174.600 -0.371 0.000 1.131 197 S CA -0.481 57.609 58.200 -0.183 0.000 1.092 197 S CB 0.178 63.283 63.200 -0.159 0.000 0.998 197 S HN 0.425 nan 8.310 nan 0.000 0.478 198 Y N 2.999 123.153 120.300 -0.243 0.000 2.468 198 Y HA 0.608 5.155 4.550 -0.005 0.000 0.342 198 Y C 0.517 176.273 175.900 -0.241 0.000 1.021 198 Y CA -1.090 56.789 58.100 -0.368 0.000 1.079 198 Y CB 1.060 39.006 38.460 -0.857 0.000 1.226 198 Y HN 0.425 nan 8.280 nan 0.000 0.460 199 R N 2.965 123.430 120.500 -0.059 0.000 2.407 199 R HA 0.575 4.912 4.340 -0.005 0.000 0.303 199 R C -1.231 175.266 176.300 0.328 0.000 0.981 199 R CA -0.657 55.504 56.100 0.102 0.000 0.905 199 R CB 0.955 31.247 30.300 -0.013 0.000 1.099 199 R HN 0.695 nan 8.270 nan 0.000 0.459 200 I N 1.010 121.826 120.570 0.409 0.000 2.466 200 I HA 0.656 4.823 4.170 -0.005 0.000 0.289 200 I C 0.403 176.808 176.117 0.480 0.000 1.026 200 I CA -0.422 61.150 61.300 0.453 0.000 1.078 200 I CB 2.327 40.486 38.000 0.265 0.000 1.249 200 I HN 0.730 nan 8.210 nan 0.000 0.429 201 G N 4.020 112.993 108.800 0.289 0.000 2.430 201 G HA2 0.532 4.489 3.960 -0.005 0.000 0.300 201 G HA3 0.532 4.489 3.960 -0.005 0.000 0.300 201 G C -2.232 172.423 174.900 -0.409 0.000 1.330 201 G CA -0.495 44.505 45.100 -0.167 0.000 0.813 201 G HN 0.429 nan 8.290 nan 0.000 0.487 202 V N 0.160 119.680 119.914 -0.657 0.000 2.808 202 V HA 0.891 5.008 4.120 -0.005 0.000 0.308 202 V C -0.422 175.341 176.094 -0.551 0.000 1.099 202 V CA 0.440 62.271 62.300 -0.783 0.000 0.920 202 V CB 2.054 33.164 31.823 -1.188 0.000 1.014 202 V HN 1.739 nan 8.190 nan 0.000 0.425 203 T N 3.267 117.588 114.554 -0.388 0.000 2.906 203 T HA 0.980 5.327 4.350 -0.005 0.000 0.295 203 T C -0.508 174.034 174.700 -0.264 0.000 1.061 203 T CA -0.178 61.826 62.100 -0.160 0.000 1.000 203 T CB 1.918 70.882 68.868 0.160 0.000 1.103 203 T HN 1.911 nan 8.240 nan 0.000 0.486 204 A N 1.626 124.351 122.820 -0.157 0.000 2.606 204 A HA 0.845 5.162 4.320 -0.005 0.000 0.293 204 A C -1.363 176.212 177.584 -0.016 0.000 1.082 204 A CA -1.121 50.783 52.037 -0.221 0.000 0.685 204 A CB 1.852 20.622 19.000 -0.382 0.000 1.284 204 A HN 1.204 nan 8.150 nan 0.000 0.408 205 Q N -0.131 119.694 119.800 0.041 0.000 2.416 205 Q HA 0.512 4.849 4.340 -0.005 0.000 0.281 205 Q C -0.724 175.419 176.000 0.237 0.000 1.067 205 Q CA -0.751 55.127 55.803 0.125 0.000 0.809 205 Q CB 1.443 30.229 28.738 0.080 0.000 1.418 205 Q HN 0.632 nan 8.270 nan 0.000 0.411 206 N N 0.779 119.605 118.700 0.211 0.000 2.299 206 N HA 0.212 4.949 4.740 -0.005 0.000 0.187 206 N C 0.694 176.267 175.510 0.105 0.000 1.099 206 N CA 0.720 53.897 53.050 0.211 0.000 0.867 206 N CB 0.649 39.209 38.487 0.122 0.000 0.974 206 N HN 1.027 nan 8.380 nan 0.000 0.477 207 G N -0.064 108.779 108.800 0.071 0.000 2.750 207 G HA2 0.005 3.962 3.960 -0.005 0.000 0.228 207 G HA3 0.005 3.962 3.960 -0.005 0.000 0.228 207 G C 0.335 175.236 174.900 0.001 0.000 1.367 207 G CA 0.243 45.363 45.100 0.033 0.000 0.871 207 G HN 0.858 nan 8.290 nan 0.000 0.560 208 A N -1.277 121.540 122.820 -0.004 0.000 2.382 208 A HA 0.646 4.963 4.320 -0.005 0.000 0.228 208 A C 1.103 178.673 177.584 -0.023 0.000 1.217 208 A CA 1.181 53.209 52.037 -0.016 0.000 0.923 208 A CB 0.320 19.316 19.000 -0.006 0.000 0.979 208 A HN 1.670 nan 8.150 nan 0.000 0.515 209 V N 2.414 122.317 119.914 -0.018 0.000 2.529 209 V HA 0.032 4.149 4.120 -0.005 0.000 0.292 209 V C 0.429 176.497 176.094 -0.044 0.000 1.028 209 V CA 0.316 62.612 62.300 -0.007 0.000 1.074 209 V CB -0.184 31.656 31.823 0.028 0.000 0.958 209 V HN 0.708 nan 8.190 nan 0.000 0.481 210 N N 3.932 122.628 118.700 -0.006 0.000 2.708 210 N HA -0.213 4.524 4.740 -0.005 0.000 0.251 210 N C 0.512 176.002 175.510 -0.034 0.000 1.123 210 N CA 1.074 54.130 53.050 0.009 0.000 0.739 210 N CB -1.211 37.325 38.487 0.082 0.000 1.113 210 N HN 0.911 nan 8.380 nan 0.000 0.561 211 N N -1.161 117.507 118.700 -0.052 0.000 2.710 211 N HA -0.248 4.489 4.740 -0.005 0.000 0.249 211 N C 0.017 175.456 175.510 -0.119 0.000 1.059 211 N CA 1.464 54.478 53.050 -0.061 0.000 0.720 211 N CB -1.736 36.738 38.487 -0.023 0.000 0.983 211 N HN 0.867 nan 8.380 nan 0.000 0.544 212 N N -0.658 117.883 118.700 -0.266 0.000 2.381 212 N HA 0.297 5.034 4.740 -0.005 0.000 0.241 212 N C 0.336 175.684 175.510 -0.269 0.000 1.279 212 N CA 0.289 53.032 53.050 -0.511 0.000 0.896 212 N CB 0.672 38.418 38.487 -1.235 0.000 1.118 212 N HN 0.173 nan 8.380 nan 0.000 0.438 213 A N 0.337 123.045 122.820 -0.188 0.000 2.855 213 A HA 0.158 4.475 4.320 -0.005 0.000 0.301 213 A C 0.059 177.614 177.584 -0.049 0.000 1.076 213 A CA -0.575 51.420 52.037 -0.070 0.000 1.004 213 A CB -0.783 18.208 19.000 -0.014 0.000 1.152 213 A HN 0.838 nan 8.150 nan 0.000 0.531 214 E N 0.633 120.774 120.200 -0.099 0.000 2.452 214 E HA 0.207 4.554 4.350 -0.005 0.000 0.261 214 E C -0.162 176.340 176.600 -0.164 0.000 0.987 214 E CA 0.238 56.573 56.400 -0.108 0.000 0.926 214 E CB 0.389 30.000 29.700 -0.149 0.000 0.934 214 E HN 0.293 nan 8.360 nan 0.000 0.452 215 S N 4.521 120.100 115.700 -0.202 0.000 2.566 215 S HA 0.375 4.842 4.470 -0.005 0.000 0.324 215 S C -1.250 173.247 174.600 -0.172 0.000 1.081 215 S CA -0.730 57.401 58.200 -0.115 0.000 1.105 215 S CB 0.111 63.295 63.200 -0.027 0.000 0.981 215 S HN 0.395 nan 8.310 nan 0.000 0.464 216 F N 3.236 123.247 119.950 0.103 0.000 2.404 216 F HA 0.454 4.978 4.527 -0.005 0.000 0.345 216 F C 0.947 176.802 175.800 0.092 0.000 1.110 216 F CA -0.428 57.651 58.000 0.133 0.000 1.130 216 F CB 1.142 40.186 39.000 0.073 0.000 1.129 216 F HN 0.495 nan 8.300 nan 0.000 0.500 217 E N 3.764 124.152 120.200 0.315 0.000 2.238 217 E HA 0.511 4.859 4.350 -0.005 0.000 0.267 217 E C -1.123 175.595 176.600 0.197 0.000 0.887 217 E CA -0.859 55.619 56.400 0.130 0.000 0.769 217 E CB 2.627 32.335 29.700 0.013 0.000 1.187 217 E HN 0.262 nan 8.360 nan 0.000 0.416 218 I N 2.893 123.476 120.570 0.022 0.000 2.378 218 I HA 0.202 4.369 4.170 -0.005 0.000 0.291 218 I C 0.034 176.106 176.117 -0.076 0.000 0.992 218 I CA -0.265 61.121 61.300 0.144 0.000 1.154 218 I CB 0.677 38.768 38.000 0.152 0.000 1.315 218 I HN 0.682 nan 8.210 nan 0.000 0.448 219 F N 4.119 124.157 119.950 0.147 0.000 2.622 219 F HA 0.248 4.771 4.527 -0.005 0.000 0.288 219 F C 1.026 176.845 175.800 0.033 0.000 1.120 219 F CA 0.228 58.272 58.000 0.072 0.000 1.423 219 F CB 0.606 39.646 39.000 0.067 0.000 1.127 219 F HN 0.387 nan 8.300 nan 0.000 0.588 220 K N 0.228 120.757 120.400 0.214 0.000 2.639 220 K HA 0.369 4.686 4.320 -0.005 0.000 0.279 220 K C -1.952 174.661 176.600 0.022 0.000 0.976 220 K CA -0.667 55.668 56.287 0.080 0.000 0.861 220 K CB 1.663 34.226 32.500 0.105 0.000 1.436 220 K HN -0.146 nan 8.250 nan 0.000 0.400 221 M N 3.618 123.137 119.600 -0.135 0.000 2.277 221 M HA 0.308 4.785 4.480 -0.005 0.000 0.282 221 M C -1.980 174.211 176.300 -0.183 0.000 1.074 221 M CA -0.335 54.777 55.300 -0.314 0.000 0.954 221 M CB 2.063 34.178 32.600 -0.809 0.000 1.672 221 M HN 0.670 nan 8.290 nan 0.000 0.471 222 Q N 4.250 123.963 119.800 -0.146 0.000 2.316 222 Q HA 0.498 4.835 4.340 -0.005 0.000 0.264 222 Q C -1.698 174.192 176.000 -0.183 0.000 0.987 222 Q CA -0.350 55.349 55.803 -0.173 0.000 0.852 222 Q CB 2.954 31.621 28.738 -0.119 0.000 1.287 222 Q HN 0.721 nan 8.270 nan 0.000 0.448 223 F N 2.590 122.304 119.950 -0.394 0.000 2.482 223 F HA 0.558 5.083 4.527 -0.004 0.000 0.331 223 F C -1.386 174.171 175.800 -0.404 0.000 1.115 223 F CA -0.797 57.052 58.000 -0.252 0.000 0.955 223 F CB 0.888 39.801 39.000 -0.144 0.000 1.136 223 F HN 0.401 nan 8.300 nan 0.000 0.452 224 F N 3.737 123.436 119.950 -0.418 0.000 2.520 224 F HA 0.382 4.907 4.527 -0.004 0.000 0.322 224 F C -0.081 175.629 175.800 -0.150 0.000 1.103 224 F CA -1.077 56.831 58.000 -0.154 0.000 0.926 224 F CB 1.290 40.206 39.000 -0.139 0.000 1.154 224 F HN 0.318 nan 8.300 nan 0.000 0.453 225 N N 2.353 121.216 118.700 0.270 0.000 2.411 225 N HA 0.511 5.248 4.740 -0.005 0.000 0.259 225 N C 0.324 175.960 175.510 0.210 0.000 1.103 225 N CA 0.454 53.683 53.050 0.298 0.000 0.954 225 N CB 1.225 39.907 38.487 0.326 0.000 1.085 225 N HN 0.952 nan 8.380 nan 0.000 0.485 226 G N 0.167 109.069 108.800 0.170 0.000 2.566 226 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.599 226 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.599 226 G C -1.209 173.688 174.900 -0.006 0.000 1.292 226 G CA -0.880 44.269 45.100 0.081 0.000 0.922 226 G HN 0.379 nan 8.290 nan 0.000 0.514 227 V N 1.255 121.133 119.914 -0.059 0.000 2.472 227 V HA 0.582 4.699 4.120 -0.005 0.000 0.290 227 V C 1.398 177.394 176.094 -0.163 0.000 1.037 227 V CA 0.169 62.389 62.300 -0.133 0.000 0.908 227 V CB 1.099 32.842 31.823 -0.133 0.000 0.985 227 V HN 1.039 nan 8.190 nan 0.000 0.454 228 I N 2.671 123.084 120.570 -0.260 0.000 3.062 228 I HA 0.238 4.405 4.170 -0.005 0.000 0.173 228 I C 1.203 177.193 176.117 -0.212 0.000 1.464 228 I CA 0.055 61.160 61.300 -0.326 0.000 0.609 228 I CB -0.399 37.260 38.000 -0.568 0.000 1.899 228 I HN 0.690 nan 8.210 nan 0.000 1.013 229 E N 1.264 121.344 120.200 -0.200 0.000 2.323 229 E HA -0.007 4.340 4.350 -0.005 0.000 0.313 229 E C -0.813 175.713 176.600 -0.123 0.000 1.236 229 E CA 0.187 56.507 56.400 -0.133 0.000 1.333 229 E CB -0.994 28.639 29.700 -0.111 0.000 1.138 229 E HN 0.671 nan 8.360 nan 0.000 0.492 230 D N 0.854 121.179 120.400 -0.125 0.000 2.527 230 D HA 0.069 4.706 4.640 -0.005 0.000 0.224 230 D C -0.057 176.187 176.300 -0.094 0.000 1.217 230 D CA -0.242 53.692 54.000 -0.110 0.000 0.819 230 D CB 0.737 41.461 40.800 -0.127 0.000 1.061 230 D HN 0.156 nan 8.370 nan 0.000 0.515 244 L N 4.067 125.302 121.223 0.020 0.000 2.325 244 L HA 0.645 4.982 4.340 -0.005 0.000 0.279 244 L C 0.391 177.292 176.870 0.052 0.000 1.054 244 L CA -1.024 53.843 54.840 0.045 0.000 0.804 244 L CB 0.881 42.981 42.059 0.067 0.000 1.200 244 L HN 0.630 nan 8.230 nan 0.000 0.436 245 I N -2.030 118.583 120.570 0.072 0.000 3.042 245 I HA 0.473 4.640 4.170 -0.005 0.000 0.310 245 I C -0.042 176.158 176.117 0.138 0.000 1.117 245 I CA -0.725 60.628 61.300 0.088 0.000 1.003 245 I CB 2.141 40.172 38.000 0.051 0.000 1.228 245 I HN 0.327 nan 8.210 nan 0.000 0.443 246 T N 3.016 117.683 114.554 0.189 0.000 2.946 246 T HA 0.160 4.507 4.350 -0.005 0.000 0.311 246 T C -0.146 174.622 174.700 0.114 0.000 1.063 246 T CA 0.132 62.359 62.100 0.212 0.000 1.139 246 T CB 0.148 69.199 68.868 0.305 0.000 0.994 246 T HN 0.477 nan 8.240 nan 0.000 0.547 247 K N 1.408 121.851 120.400 0.072 0.000 2.385 247 K HA 0.420 4.737 4.320 -0.005 0.000 0.248 247 K C -1.508 175.122 176.600 0.051 0.000 0.955 247 K CA -0.843 55.478 56.287 0.056 0.000 0.816 247 K CB 2.086 34.609 32.500 0.038 0.000 1.250 247 K HN 0.562 nan 8.250 nan 0.000 0.434 248 Y N 3.333 123.586 120.300 -0.080 0.000 2.338 248 Y HA 0.391 4.939 4.550 -0.002 0.000 0.328 248 Y C -0.702 175.157 175.900 -0.069 0.000 0.965 248 Y CA -0.720 57.311 58.100 -0.115 0.000 1.208 248 Y CB 0.494 38.883 38.460 -0.119 0.000 1.132 248 Y HN 0.451 nan 8.280 nan 0.000 0.469 249 I N 0.000 120.362 120.570 -0.347 0.000 2.984 249 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 249 I CA 0.000 61.162 61.300 -0.229 0.000 1.566 249 I CB 0.000 37.907 38.000 -0.156 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494