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 3htt_1_A DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDNHNGK LcKLNGIAPL DATA SEQUENCE QLGKcNVAGW LLGNPEcDLL LTANSWSYII ETSNSENGTc YPGEFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKA SSWPNHETKG VTAAcSYFGA SSFYRNLLWI DATA SEQUENCE TKKGTSYPKL SKSYTNNKGK EVLVLWGVHH PPTTSEQQTL YQNTDAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR GQAGRMNYYW TLLDQGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNKGS DSGIITSDAP VHNcDTKcQT PHGAINSTLP FQNVHPITIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI PSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.298 176.300 -0.003 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 6 T N -1.263 113.289 114.554 -0.003 0.000 2.843 6 T HA 0.845 5.196 4.350 0.002 0.000 0.302 6 T C -0.907 173.791 174.700 -0.004 0.000 1.232 6 T CA -0.837 61.261 62.100 -0.004 0.000 1.009 6 T CB 1.813 70.678 68.868 -0.005 0.000 1.254 6 T HN 0.394 nan 8.240 nan 0.000 0.504 7 I N 0.792 121.360 120.570 -0.003 0.000 2.571 7 I HA 0.608 4.779 4.170 0.002 0.000 0.289 7 I C -1.402 174.713 176.117 -0.004 0.000 1.115 7 I CA -0.653 60.645 61.300 -0.003 0.000 1.045 7 I CB 1.115 39.115 38.000 -0.000 0.000 1.238 7 I HN 1.002 nan 8.210 nan 0.000 0.424 8 C N 7.472 126.767 119.300 -0.007 0.000 2.456 8 C HA 0.600 5.061 4.460 0.002 0.000 0.325 8 C C -0.248 174.738 174.990 -0.008 0.000 1.217 8 C CA -0.820 58.192 59.018 -0.010 0.000 1.687 8 C CB 1.354 29.081 27.740 -0.022 0.000 2.270 8 C HN 0.554 nan 8.230 nan 0.000 0.499 9 I N 2.867 123.437 120.570 0.000 0.000 2.377 9 I HA 0.748 4.919 4.170 0.002 0.000 0.293 9 I C 0.158 176.280 176.117 0.008 0.000 0.987 9 I CA 0.565 61.873 61.300 0.013 0.000 1.185 9 I CB 0.901 38.917 38.000 0.027 0.000 1.341 9 I HN 0.911 nan 8.210 nan 0.000 0.455 10 G N 6.803 115.604 108.800 0.002 0.000 2.911 10 G HA2 0.593 4.554 3.960 0.002 0.000 0.299 10 G HA3 0.593 4.554 3.960 0.002 0.000 0.299 10 G C -1.939 172.985 174.900 0.039 0.000 1.283 10 G CA -0.506 44.562 45.100 -0.054 0.000 0.805 10 G HN 0.665 nan 8.290 nan 0.000 0.548 11 Y N -1.932 118.389 120.300 0.036 0.000 2.605 11 Y HA 0.779 5.330 4.550 0.002 0.000 0.343 11 Y C -0.106 175.842 175.900 0.081 0.000 1.036 11 Y CA -1.574 56.563 58.100 0.062 0.000 1.065 11 Y CB 0.725 39.216 38.460 0.051 0.000 1.288 11 Y HN 0.794 nan 8.280 nan 0.000 0.481 12 H N 1.204 120.406 119.070 0.221 0.000 2.836 12 H HA 0.619 5.176 4.556 0.002 0.000 0.368 12 H C -0.923 174.494 175.328 0.147 0.000 1.164 12 H CA 0.648 56.777 56.048 0.135 0.000 1.425 12 H CB 0.644 30.486 29.762 0.133 0.000 1.414 12 H HN 1.050 nan 8.280 nan 0.000 0.614 13 A N 3.612 125.942 122.820 -0.816 0.000 2.604 13 A HA 0.511 4.833 4.320 0.002 0.000 0.295 13 A C -1.224 175.953 177.584 -0.678 0.000 1.067 13 A CA -0.390 51.319 52.037 -0.547 0.000 0.683 13 A CB 1.347 20.219 19.000 -0.214 0.000 1.281 13 A HN 1.020 nan 8.150 nan 0.000 0.407 14 N N -0.415 118.066 118.700 -0.364 0.000 3.439 14 N HA 0.296 5.037 4.740 0.002 0.000 0.313 14 N C -0.193 175.254 175.510 -0.104 0.000 1.598 14 N CA -0.161 52.775 53.050 -0.192 0.000 0.830 14 N CB 0.076 38.512 38.487 -0.084 0.000 1.849 14 N HN 0.385 nan 8.380 nan 0.000 0.598 15 N N -1.145 117.523 118.700 -0.053 0.000 2.383 15 N HA 0.043 4.785 4.740 0.002 0.000 0.192 15 N C -0.198 175.291 175.510 -0.034 0.000 1.141 15 N CA -0.113 52.915 53.050 -0.036 0.000 0.851 15 N CB -0.372 38.106 38.487 -0.015 0.000 0.976 15 N HN 0.506 nan 8.380 nan 0.000 0.465 16 S N 0.299 115.968 115.700 -0.051 0.000 2.563 16 S HA 0.108 4.579 4.470 0.002 0.000 0.284 16 S C 0.921 175.498 174.600 -0.038 0.000 1.331 16 S CA 0.434 58.606 58.200 -0.047 0.000 1.047 16 S CB 0.281 63.429 63.200 -0.087 0.000 0.859 16 S HN 0.550 nan 8.310 nan 0.000 0.514 17 T N 0.106 114.645 114.554 -0.024 0.000 3.111 17 T HA 0.246 4.598 4.350 0.002 0.000 0.284 17 T C -0.536 174.155 174.700 -0.014 0.000 0.983 17 T CA -0.606 61.483 62.100 -0.019 0.000 0.900 17 T CB -0.171 68.689 68.868 -0.013 0.000 1.132 17 T HN 0.508 nan 8.240 nan 0.000 0.531 18 D N 3.909 124.302 120.400 -0.012 0.000 2.443 18 D HA 0.344 4.985 4.640 0.002 0.000 0.239 18 D C 0.554 176.849 176.300 -0.009 0.000 1.136 18 D CA 0.629 54.626 54.000 -0.004 0.000 0.879 18 D CB 1.094 41.897 40.800 0.005 0.000 1.195 18 D HN 0.536 nan 8.370 nan 0.000 0.443 19 T N -1.998 112.552 114.554 -0.007 0.000 2.876 19 T HA 0.666 5.018 4.350 0.002 0.000 0.289 19 T C -0.195 174.500 174.700 -0.008 0.000 1.014 19 T CA -0.920 61.174 62.100 -0.010 0.000 0.986 19 T CB 1.375 70.236 68.868 -0.012 0.000 1.021 19 T HN 0.247 nan 8.240 nan 0.000 0.458 20 V N -0.897 119.011 119.914 -0.010 0.000 3.074 20 V HA 0.858 4.979 4.120 0.002 0.000 0.314 20 V C -1.371 174.714 176.094 -0.015 0.000 1.117 20 V CA -1.069 61.225 62.300 -0.010 0.000 1.014 20 V CB 1.918 33.737 31.823 -0.006 0.000 1.057 20 V HN 0.895 nan 8.190 nan 0.000 0.438 21 D N 1.266 121.655 120.400 -0.019 0.000 2.198 21 D HA 0.763 5.404 4.640 0.002 0.000 0.247 21 D C 0.097 176.384 176.300 -0.022 0.000 1.010 21 D CA 0.145 54.132 54.000 -0.022 0.000 0.880 21 D CB 2.025 42.809 40.800 -0.027 0.000 1.209 21 D HN 1.149 nan 8.370 nan 0.000 0.451 22 T N -2.798 111.743 114.554 -0.021 0.000 2.888 22 T HA 0.347 4.698 4.350 0.002 0.000 0.288 22 T C 1.080 175.768 174.700 -0.020 0.000 1.063 22 T CA -0.777 61.311 62.100 -0.020 0.000 1.010 22 T CB 0.768 69.625 68.868 -0.019 0.000 1.214 22 T HN -0.013 nan 8.240 nan 0.000 0.533 23 V N 0.883 120.786 119.914 -0.019 0.000 2.392 23 V HA -0.098 4.023 4.120 0.002 0.000 0.249 23 V C 2.317 178.401 176.094 -0.017 0.000 1.059 23 V CA 1.736 64.025 62.300 -0.018 0.000 1.051 23 V CB -1.188 30.626 31.823 -0.016 0.000 0.658 23 V HN 0.743 nan 8.190 nan 0.000 0.455 24 L N -1.424 119.789 121.223 -0.016 0.000 2.357 24 L HA 0.256 4.598 4.340 0.002 0.000 0.211 24 L C 0.674 177.535 176.870 -0.015 0.000 1.075 24 L CA 0.565 55.396 54.840 -0.015 0.000 0.830 24 L CB 0.091 42.142 42.059 -0.014 0.000 0.996 24 L HN 0.311 nan 8.230 nan 0.000 0.467 25 E N 0.164 120.354 120.200 -0.016 0.000 2.272 25 E HA 0.347 4.698 4.350 0.002 0.000 0.269 25 E C -0.870 175.720 176.600 -0.017 0.000 0.877 25 E CA -0.804 55.586 56.400 -0.016 0.000 0.755 25 E CB 2.230 31.920 29.700 -0.016 0.000 1.192 25 E HN -0.122 nan 8.360 nan 0.000 0.422 26 K N 1.770 122.160 120.400 -0.016 0.000 2.118 26 K HA 0.254 4.576 4.320 0.002 0.000 0.264 26 K C -0.408 176.183 176.600 -0.016 0.000 1.000 26 K CA -0.652 55.625 56.287 -0.017 0.000 0.929 26 K CB 0.517 33.007 32.500 -0.016 0.000 1.021 26 K HN 0.489 nan 8.250 nan 0.000 0.463 27 N N 0.090 118.780 118.700 -0.016 0.000 2.601 27 N HA -0.187 4.554 4.740 0.002 0.000 0.298 27 N C -1.343 174.157 175.510 -0.015 0.000 1.227 27 N CA 0.381 53.422 53.050 -0.015 0.000 0.732 27 N CB -0.621 37.858 38.487 -0.014 0.000 0.964 27 N HN 0.210 nan 8.380 nan 0.000 0.549 28 V N 1.953 121.857 119.914 -0.016 0.000 2.384 28 V HA 0.343 4.464 4.120 0.002 0.000 0.287 28 V C 0.641 176.724 176.094 -0.018 0.000 1.020 28 V CA -0.711 61.579 62.300 -0.017 0.000 0.850 28 V CB 2.033 33.844 31.823 -0.020 0.000 0.987 28 V HN 0.480 nan 8.190 nan 0.000 0.436 29 T N 4.827 119.370 114.554 -0.019 0.000 2.870 29 T HA 0.430 4.781 4.350 0.002 0.000 0.300 29 T C -0.096 174.588 174.700 -0.027 0.000 0.989 29 T CA 0.070 62.157 62.100 -0.022 0.000 1.139 29 T CB 1.103 69.958 68.868 -0.023 0.000 0.920 29 T HN 0.376 nan 8.240 nan 0.000 0.537 30 V N 2.916 122.813 119.914 -0.029 0.000 2.914 30 V HA 0.342 4.463 4.120 0.002 0.000 0.314 30 V C 1.600 177.652 176.094 -0.071 0.000 1.084 30 V CA -0.550 61.730 62.300 -0.033 0.000 0.963 30 V CB 2.194 34.012 31.823 -0.009 0.000 1.025 30 V HN 1.102 nan 8.190 nan 0.000 0.432 31 T N -0.716 113.772 114.554 -0.110 0.000 2.904 31 T HA 0.018 4.369 4.350 0.002 0.000 0.267 31 T C 0.505 174.878 174.700 -0.545 0.000 1.059 31 T CA 1.068 62.983 62.100 -0.307 0.000 1.137 31 T CB -0.121 68.575 68.868 -0.285 0.000 0.879 31 T HN 0.674 nan 8.240 nan 0.000 0.467 32 H N 0.666 119.771 119.070 0.059 0.000 2.947 32 H HA 0.592 5.149 4.556 0.002 0.000 0.354 32 H C -0.839 174.505 175.328 0.026 0.000 1.085 32 H CA -0.708 55.366 56.048 0.043 0.000 1.253 32 H CB 1.990 31.777 29.762 0.041 0.000 1.757 32 H HN 0.442 nan 8.280 nan 0.000 0.523 33 S N 1.332 117.113 115.700 0.135 0.000 2.704 33 S HA 0.809 5.280 4.470 0.002 0.000 0.296 33 S C -0.866 173.774 174.600 0.066 0.000 1.138 33 S CA -0.757 57.490 58.200 0.079 0.000 0.875 33 S CB 2.414 65.643 63.200 0.047 0.000 1.151 33 S HN 0.251 nan 8.310 nan 0.000 0.500 34 V N 1.220 121.163 119.914 0.048 0.000 2.808 34 V HA 0.492 4.613 4.120 0.002 0.000 0.308 34 V C -0.694 175.423 176.094 0.039 0.000 1.099 34 V CA -0.820 61.504 62.300 0.040 0.000 0.920 34 V CB 1.867 33.711 31.823 0.035 0.000 1.014 34 V HN 1.019 nan 8.190 nan 0.000 0.425 35 N N 3.045 121.768 118.700 0.038 0.000 2.479 35 N HA 0.475 5.216 4.740 0.002 0.000 0.285 35 N C 0.228 175.773 175.510 0.059 0.000 1.075 35 N CA -0.544 52.531 53.050 0.042 0.000 0.967 35 N CB 1.143 39.651 38.487 0.036 0.000 1.137 35 N HN 0.645 nan 8.380 nan 0.000 0.472 36 L N 2.953 124.227 121.223 0.084 0.000 2.766 36 L HA 0.261 4.602 4.340 0.002 0.000 0.242 36 L C -0.357 176.631 176.870 0.198 0.000 1.136 36 L CA -0.078 54.847 54.840 0.142 0.000 0.933 36 L CB 0.358 42.540 42.059 0.204 0.000 1.241 36 L HN 0.479 nan 8.230 nan 0.000 0.522 37 L N 0.850 122.150 121.223 0.129 0.000 2.295 37 L HA 0.382 4.723 4.340 0.002 0.000 0.281 37 L C 0.032 176.955 176.870 0.088 0.000 1.018 37 L CA -0.037 54.878 54.840 0.125 0.000 0.841 37 L CB 0.902 42.997 42.059 0.060 0.000 1.218 37 L HN -0.142 nan 8.230 nan 0.000 0.424 38 E N 3.314 123.571 120.200 0.095 0.000 2.217 38 E HA 0.147 4.499 4.350 0.002 0.000 0.279 38 E C -0.674 175.979 176.600 0.087 0.000 1.068 38 E CA 0.058 56.504 56.400 0.077 0.000 0.882 38 E CB 0.866 30.608 29.700 0.071 0.000 1.039 38 E HN 0.668 nan 8.360 nan 0.000 0.418 39 D N 2.620 123.064 120.400 0.074 0.000 2.740 39 D HA 0.124 4.765 4.640 0.002 0.000 0.301 39 D C -0.443 175.900 176.300 0.072 0.000 1.408 39 D CA -0.471 53.580 54.000 0.086 0.000 0.808 39 D CB -0.035 40.802 40.800 0.061 0.000 1.128 39 D HN 0.064 nan 8.370 nan 0.000 0.465 40 N N 0.530 119.269 118.700 0.065 0.000 2.312 40 N HA 0.508 5.250 4.740 0.002 0.000 0.296 40 N C -0.911 174.642 175.510 0.073 0.000 1.193 40 N CA -0.454 52.592 53.050 -0.006 0.000 0.773 40 N CB 1.894 40.369 38.487 -0.021 0.000 1.435 40 N HN 0.359 nan 8.380 nan 0.000 0.484 41 H N -2.980 116.123 119.070 0.056 0.000 3.037 41 H HA 0.273 4.830 4.556 0.002 0.000 0.355 41 H C -0.467 174.890 175.328 0.049 0.000 1.263 41 H CA -0.978 55.106 56.048 0.059 0.000 1.129 41 H CB 0.409 30.223 29.762 0.087 0.000 1.861 41 H HN 0.569 nan 8.280 nan 0.000 0.546 42 N N 0.556 119.393 118.700 0.229 0.000 2.501 42 N HA 0.058 4.799 4.740 0.002 0.000 0.195 42 N C 0.728 176.371 175.510 0.222 0.000 1.213 42 N CA 0.087 53.229 53.050 0.153 0.000 0.864 42 N CB 0.026 38.574 38.487 0.102 0.000 0.999 42 N HN 1.037 nan 8.380 nan 0.000 0.454 43 G N 0.810 109.899 108.800 0.482 0.000 2.379 43 G HA2 -0.326 3.635 3.960 0.002 0.000 0.297 43 G HA3 -0.326 3.635 3.960 0.002 0.000 0.297 43 G C -0.402 174.612 174.900 0.190 0.000 1.004 43 G CA 0.640 45.950 45.100 0.350 0.000 0.921 43 G HN 0.540 nan 8.290 nan 0.000 0.511 44 K N -1.201 119.298 120.400 0.165 0.000 2.477 44 K HA 0.616 4.937 4.320 0.002 0.000 0.255 44 K C -0.171 176.491 176.600 0.103 0.000 0.952 44 K CA -1.072 55.306 56.287 0.152 0.000 0.826 44 K CB 1.848 34.474 32.500 0.211 0.000 1.331 44 K HN 0.050 nan 8.250 nan 0.000 0.437 45 L N 2.533 123.808 121.223 0.086 0.000 2.259 45 L HA 0.336 4.677 4.340 0.002 0.000 0.288 45 L C -0.211 176.734 176.870 0.124 0.000 1.051 45 L CA -0.763 54.139 54.840 0.102 0.000 0.824 45 L CB 0.433 42.544 42.059 0.087 0.000 1.206 45 L HN 0.653 nan 8.230 nan 0.000 0.429 46 c N 1.850 120.535 118.600 0.143 0.000 2.596 46 c HA 0.372 4.943 4.570 0.002 0.000 0.372 46 c C 0.651 174.853 174.090 0.187 0.000 1.881 46 c CA -0.934 55.474 56.329 0.132 0.000 1.902 46 c CB 0.879 43.446 42.510 0.094 0.000 1.922 46 c HN 0.631 nan 8.230 nan 0.000 0.495 47 K N 1.190 121.669 120.400 0.131 0.000 2.183 47 K HA 0.406 4.727 4.320 0.002 0.000 0.274 47 K C -0.962 175.722 176.600 0.141 0.000 1.009 47 K CA -0.355 56.012 56.287 0.133 0.000 0.888 47 K CB 0.742 33.282 32.500 0.068 0.000 1.078 47 K HN 0.322 nan 8.250 nan 0.000 0.459 48 L N 4.621 125.960 121.223 0.192 0.000 2.282 48 L HA 0.144 4.485 4.340 0.002 0.000 0.287 48 L C -0.544 176.365 176.870 0.064 0.000 1.075 48 L CA 0.594 55.500 54.840 0.109 0.000 0.839 48 L CB -1.044 41.093 42.059 0.129 0.000 1.219 48 L HN 0.819 nan 8.230 nan 0.000 0.434 49 N N 3.281 122.002 118.700 0.035 0.000 2.780 49 N HA -0.181 4.560 4.740 0.002 0.000 0.248 49 N C 0.778 176.301 175.510 0.021 0.000 1.102 49 N CA 0.498 53.560 53.050 0.020 0.000 0.697 49 N CB -1.131 37.362 38.487 0.011 0.000 1.028 49 N HN 0.999 nan 8.380 nan 0.000 0.554 50 G N -0.106 108.711 108.800 0.028 0.000 2.198 50 G HA2 -0.266 3.695 3.960 0.002 0.000 0.257 50 G HA3 -0.266 3.695 3.960 0.002 0.000 0.257 50 G C -0.117 174.795 174.900 0.021 0.000 1.042 50 G CA 0.430 45.544 45.100 0.023 0.000 0.791 50 G HN 0.525 nan 8.290 nan 0.000 0.502 51 I N 0.342 120.931 120.570 0.031 0.000 2.576 51 I HA 0.482 4.654 4.170 0.002 0.000 0.279 51 I C 0.768 176.899 176.117 0.023 0.000 1.114 51 I CA -0.663 60.648 61.300 0.019 0.000 1.076 51 I CB 1.284 39.286 38.000 0.004 0.000 1.212 51 I HN 0.388 nan 8.210 nan 0.000 0.472 52 A N 8.629 131.450 122.820 0.001 0.000 2.615 52 A HA 0.238 4.559 4.320 0.002 0.000 0.230 52 A C -2.167 175.344 177.584 -0.122 0.000 1.062 52 A CA -0.032 51.978 52.037 -0.044 0.000 0.758 52 A CB -0.500 18.471 19.000 -0.048 0.000 0.995 52 A HN 0.446 nan 8.150 nan 0.000 0.511 53 P HA 0.418 nan 4.420 nan 0.000 0.302 53 P C -0.913 176.134 177.300 -0.421 0.000 1.307 53 P CA -0.461 62.261 63.100 -0.630 0.000 0.754 53 P CB 0.618 31.450 31.700 -1.446 0.000 1.298 54 L N 0.126 121.001 121.223 -0.581 0.000 2.319 54 L HA 0.365 4.707 4.340 0.002 0.000 0.281 54 L C -0.263 176.221 176.870 -0.643 0.000 1.005 54 L CA -0.347 54.077 54.840 -0.693 0.000 0.828 54 L CB 0.796 42.086 42.059 -1.282 0.000 1.227 54 L HN 0.225 nan 8.230 nan 0.000 0.415 55 Q N 4.689 124.191 119.800 -0.497 0.000 2.274 55 Q HA 0.367 4.709 4.340 0.002 0.000 0.256 55 Q C 0.356 176.099 176.000 -0.429 0.000 0.927 55 Q CA -0.153 55.414 55.803 -0.394 0.000 0.939 55 Q CB 1.818 30.389 28.738 -0.279 0.000 1.201 55 Q HN 0.768 nan 8.270 nan 0.000 0.426 56 L N 1.462 122.456 121.223 -0.381 0.000 2.515 56 L HA 0.220 4.561 4.340 0.002 0.000 0.223 56 L C 1.318 178.063 176.870 -0.210 0.000 1.079 56 L CA 0.430 55.063 54.840 -0.344 0.000 0.857 56 L CB -0.285 41.573 42.059 -0.335 0.000 1.050 56 L HN 1.021 nan 8.230 nan 0.000 0.476 57 G N 2.558 111.251 108.800 -0.178 0.000 2.620 57 G HA2 -0.443 3.518 3.960 0.002 0.000 0.315 57 G HA3 -0.443 3.518 3.960 0.002 0.000 0.315 57 G C 1.002 175.847 174.900 -0.092 0.000 1.179 57 G CA 0.791 45.817 45.100 -0.123 0.000 0.971 57 G HN 0.437 nan 8.290 nan 0.000 0.544 58 K N 0.315 120.671 120.400 -0.075 0.000 2.288 58 K HA 0.198 4.519 4.320 0.002 0.000 0.201 58 K C 1.128 177.699 176.600 -0.049 0.000 1.048 58 K CA 1.140 57.396 56.287 -0.052 0.000 0.956 58 K CB -0.202 32.273 32.500 -0.042 0.000 0.746 58 K HN 0.452 nan 8.250 nan 0.000 0.461 59 c N 2.904 121.468 118.600 -0.061 0.000 2.459 59 c HA 0.259 4.830 4.570 0.002 0.000 0.374 59 c C 0.386 174.446 174.090 -0.049 0.000 1.241 59 c CA -1.076 55.228 56.329 -0.041 0.000 2.352 59 c CB 0.382 42.875 42.510 -0.028 0.000 2.490 59 c HN 0.644 nan 8.230 nan 0.000 0.583 60 N N 0.368 119.061 118.700 -0.012 0.000 2.671 60 N HA 0.405 5.146 4.740 0.002 0.000 0.303 60 N C 0.480 176.018 175.510 0.046 0.000 1.277 60 N CA -0.843 52.204 53.050 -0.005 0.000 0.933 60 N CB -0.017 38.484 38.487 0.023 0.000 1.190 60 N HN 0.199 nan 8.380 nan 0.000 0.600 61 V N -0.488 119.464 119.914 0.063 0.000 2.287 61 V HA -0.228 3.893 4.120 0.002 0.000 0.248 61 V C 2.433 178.605 176.094 0.129 0.000 1.053 61 V CA 2.522 64.903 62.300 0.134 0.000 1.027 61 V CB -1.603 30.214 31.823 -0.010 0.000 0.646 61 V HN 0.842 nan 8.190 nan 0.000 0.447 62 A N 0.664 123.544 122.820 0.099 0.000 1.908 62 A HA -0.124 4.198 4.320 0.002 0.000 0.218 62 A C 2.430 180.006 177.584 -0.014 0.000 1.181 62 A CA 2.082 54.077 52.037 -0.070 0.000 0.627 62 A CB -1.271 17.504 19.000 -0.374 0.000 0.818 62 A HN 0.545 nan 8.150 nan 0.000 0.445 63 G N -1.752 107.059 108.800 0.018 0.000 2.408 63 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 63 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 63 G C 1.354 176.308 174.900 0.089 0.000 1.150 63 G CA 1.114 46.242 45.100 0.047 0.000 0.776 63 G HN 0.722 nan 8.290 nan 0.000 0.542 64 W N 1.313 122.559 121.300 -0.090 0.000 2.379 64 W HA 0.082 4.743 4.660 0.002 0.000 0.307 64 W C 2.148 178.631 176.519 -0.060 0.000 1.200 64 W CA 1.053 58.329 57.345 -0.114 0.000 1.297 64 W CB -0.554 28.780 29.460 -0.210 0.000 1.140 64 W HN 0.119 nan 8.180 nan 0.000 0.507 65 L N 0.179 121.137 121.223 -0.441 0.000 2.072 65 L HA -0.189 4.152 4.340 0.002 0.000 0.205 65 L C 2.615 179.406 176.870 -0.131 0.000 1.079 65 L CA 1.138 55.659 54.840 -0.533 0.000 0.752 65 L CB -1.056 40.746 42.059 -0.428 0.000 0.906 65 L HN 0.024 nan 8.230 nan 0.000 0.436 66 L N -0.284 120.852 121.223 -0.146 0.000 2.093 66 L HA -0.061 4.280 4.340 0.002 0.000 0.208 66 L C 1.373 178.188 176.870 -0.092 0.000 1.085 66 L CA 1.156 55.830 54.840 -0.277 0.000 0.755 66 L CB -0.634 40.983 42.059 -0.737 0.000 0.904 66 L HN 0.571 nan 8.230 nan 0.000 0.435 67 G N 0.154 108.962 108.800 0.013 0.000 2.181 67 G HA2 -0.220 3.741 3.960 0.002 0.000 0.152 67 G HA3 -0.220 3.741 3.960 0.002 0.000 0.152 67 G C 0.019 174.969 174.900 0.083 0.000 1.026 67 G CA -0.224 44.902 45.100 0.043 0.000 0.699 67 G HN 0.317 nan 8.290 nan 0.000 0.497 68 N N 0.741 119.522 118.700 0.136 0.000 2.292 68 N HA 0.061 4.802 4.740 0.002 0.000 0.258 68 N C -0.651 174.811 175.510 -0.079 0.000 1.261 68 N CA -0.306 52.760 53.050 0.026 0.000 0.845 68 N CB 1.040 39.550 38.487 0.039 0.000 1.064 68 N HN 0.081 nan 8.380 nan 0.000 0.471 69 P HA -0.091 nan 4.420 nan 0.000 0.224 69 P C 0.258 177.438 177.300 -0.200 0.000 1.142 69 P CA 1.094 64.047 63.100 -0.245 0.000 0.778 69 P CB 0.261 31.850 31.700 -0.185 0.000 0.764 70 E N -1.983 118.156 120.200 -0.103 0.000 2.479 70 E HA 0.064 4.415 4.350 0.002 0.000 0.193 70 E C 0.351 176.911 176.600 -0.067 0.000 1.049 70 E CA 0.320 56.675 56.400 -0.075 0.000 0.870 70 E CB -0.211 29.460 29.700 -0.048 0.000 0.944 70 E HN 0.304 nan 8.360 nan 0.000 0.492 71 c N 0.802 119.364 118.600 -0.063 0.000 2.742 71 c HA 0.234 4.806 4.570 0.002 0.000 0.283 71 c C 1.267 175.336 174.090 -0.034 0.000 1.451 71 c CA -0.891 55.421 56.329 -0.028 0.000 1.785 71 c CB -0.801 41.730 42.510 0.036 0.000 2.664 71 c HN 0.188 nan 8.230 nan 0.000 0.544 72 D N 1.461 121.810 120.400 -0.085 0.000 2.221 72 D HA -0.123 4.519 4.640 0.002 0.000 0.204 72 D C 1.834 178.106 176.300 -0.046 0.000 0.982 72 D CA 0.785 54.730 54.000 -0.093 0.000 0.857 72 D CB -0.016 40.703 40.800 -0.134 0.000 0.934 72 D HN 0.360 nan 8.370 nan 0.000 0.475 73 L N -0.102 121.098 121.223 -0.039 0.000 2.376 73 L HA 0.062 4.403 4.340 0.002 0.000 0.219 73 L C 1.338 178.186 176.870 -0.037 0.000 1.133 73 L CA 1.088 55.907 54.840 -0.035 0.000 0.816 73 L CB -0.011 42.020 42.059 -0.046 0.000 0.933 73 L HN 0.061 nan 8.230 nan 0.000 0.449 74 L N -1.420 119.792 121.223 -0.020 0.000 2.611 74 L HA 0.044 4.386 4.340 0.002 0.000 0.229 74 L C 1.639 178.609 176.870 0.165 0.000 1.137 74 L CA -0.089 54.751 54.840 -0.001 0.000 0.901 74 L CB -0.211 41.838 42.059 -0.017 0.000 1.098 74 L HN 0.198 nan 8.230 nan 0.000 0.456 75 L N -0.034 121.253 121.223 0.107 0.000 2.551 75 L HA -0.067 4.274 4.340 0.002 0.000 0.228 75 L C 2.028 178.988 176.870 0.150 0.000 1.153 75 L CA 1.125 56.033 54.840 0.115 0.000 0.851 75 L CB -0.451 41.593 42.059 -0.026 0.000 0.959 75 L HN 0.410 nan 8.230 nan 0.000 0.451 76 T N -4.090 110.545 114.554 0.136 0.000 3.044 76 T HA 0.377 4.728 4.350 0.002 0.000 0.260 76 T C 0.900 175.716 174.700 0.193 0.000 1.019 76 T CA 0.090 62.276 62.100 0.144 0.000 0.921 76 T CB 0.108 69.022 68.868 0.076 0.000 1.053 76 T HN 0.135 nan 8.240 nan 0.000 0.533 77 A N 2.168 125.116 122.820 0.212 0.000 2.622 77 A HA 0.251 4.572 4.320 0.002 0.000 0.235 77 A C 0.415 178.216 177.584 0.362 0.000 1.013 77 A CA 0.296 52.432 52.037 0.165 0.000 0.765 77 A CB -0.325 18.738 19.000 0.105 0.000 0.921 77 A HN 0.566 nan 8.150 nan 0.000 0.506 78 N N 0.736 119.626 118.700 0.317 0.000 2.578 78 N HA 0.402 5.144 4.740 0.002 0.000 0.282 78 N C -0.023 175.641 175.510 0.257 0.000 1.119 78 N CA 0.781 54.035 53.050 0.339 0.000 0.948 78 N CB 1.765 40.382 38.487 0.217 0.000 1.546 78 N HN 1.001 nan 8.380 nan 0.000 0.525 79 S N 2.669 118.437 115.700 0.114 0.000 4.158 79 S HA -0.239 4.232 4.470 0.002 0.000 0.613 79 S C -1.276 173.104 174.600 -0.366 0.000 1.866 79 S CA 1.993 60.102 58.200 -0.151 0.000 4.250 79 S CB -2.011 61.168 63.200 -0.035 0.000 0.202 79 S HN 1.458 nan 8.310 nan 0.000 0.455 80 W N 1.101 122.323 121.300 -0.131 0.000 3.078 80 W HA -0.148 4.513 4.660 0.002 0.000 0.437 80 W C 0.326 176.764 176.519 -0.135 0.000 1.426 80 W CA 1.270 58.499 57.345 -0.193 0.000 0.459 80 W CB -1.797 27.479 29.460 -0.307 0.000 2.859 80 W HN 1.231 nan 8.180 nan 0.000 0.416 81 S N 2.015 117.755 115.700 0.067 0.000 2.502 81 S HA 0.352 4.823 4.470 0.002 0.000 0.215 81 S C -0.004 174.761 174.600 0.276 0.000 1.009 81 S CA 0.805 59.062 58.200 0.096 0.000 0.908 81 S CB 0.104 63.392 63.200 0.147 0.000 0.801 81 S HN 1.635 nan 8.310 nan 0.000 0.505 82 Y N -1.436 118.973 120.300 0.180 0.000 2.641 82 Y HA 0.715 5.266 4.550 0.002 0.000 0.333 82 Y C -1.663 174.245 175.900 0.014 0.000 1.174 82 Y CA -1.800 56.360 58.100 0.100 0.000 1.057 82 Y CB 0.456 38.912 38.460 -0.006 0.000 1.322 82 Y HN -0.028 nan 8.280 nan 0.000 0.457 83 I N 3.560 124.109 120.570 -0.035 0.000 2.437 83 I HA 0.464 4.635 4.170 0.002 0.000 0.298 83 I C -0.556 175.439 176.117 -0.202 0.000 0.984 83 I CA -0.853 60.250 61.300 -0.330 0.000 1.214 83 I CB 1.632 39.404 38.000 -0.379 0.000 1.365 83 I HN 0.532 nan 8.210 nan 0.000 0.469 84 I N 5.405 125.785 120.570 -0.317 0.000 2.382 84 I HA 0.339 4.511 4.170 0.002 0.000 0.286 84 I C -0.288 175.708 176.117 -0.203 0.000 1.002 84 I CA -0.439 60.747 61.300 -0.191 0.000 1.135 84 I CB 1.218 39.103 38.000 -0.191 0.000 1.288 84 I HN 0.567 nan 8.210 nan 0.000 0.448 85 E N 3.971 124.088 120.200 -0.139 0.000 2.202 85 E HA 0.509 4.860 4.350 0.002 0.000 0.272 85 E C -0.765 175.782 176.600 -0.088 0.000 0.951 85 E CA -0.578 55.748 56.400 -0.125 0.000 0.813 85 E CB 2.381 32.018 29.700 -0.105 0.000 1.151 85 E HN 0.462 nan 8.360 nan 0.000 0.398 86 T N 0.295 114.801 114.554 -0.080 0.000 2.948 86 T HA 0.079 4.430 4.350 0.002 0.000 0.285 86 T C 1.225 175.901 174.700 -0.039 0.000 1.019 86 T CA -0.575 61.490 62.100 -0.057 0.000 1.013 86 T CB 1.224 70.054 68.868 -0.063 0.000 1.117 86 T HN 0.547 nan 8.240 nan 0.000 0.533 87 S N 0.714 116.398 115.700 -0.026 0.000 2.595 87 S HA -0.026 4.445 4.470 0.002 0.000 0.235 87 S C 0.958 175.547 174.600 -0.018 0.000 0.974 87 S CA 0.495 58.685 58.200 -0.017 0.000 0.942 87 S CB -0.224 62.972 63.200 -0.008 0.000 0.766 87 S HN 0.542 nan 8.310 nan 0.000 0.536 88 N N 1.109 119.793 118.700 -0.027 0.000 2.234 88 N HA 0.202 4.943 4.740 0.002 0.000 0.227 88 N C -0.840 174.651 175.510 -0.032 0.000 1.151 88 N CA 0.014 53.049 53.050 -0.026 0.000 0.865 88 N CB 0.838 39.309 38.487 -0.027 0.000 1.066 88 N HN 0.216 nan 8.380 nan 0.000 0.515 89 S N 0.929 116.608 115.700 -0.036 0.000 3.483 89 S HA 0.177 4.648 4.470 0.002 0.000 0.274 89 S C 0.853 175.440 174.600 -0.022 0.000 1.289 89 S CA -0.187 57.990 58.200 -0.039 0.000 0.938 89 S CB 0.119 63.287 63.200 -0.053 0.000 1.453 89 S HN 0.245 nan 8.310 nan 0.000 0.494 90 E N 0.946 121.136 120.200 -0.017 0.000 2.601 90 E HA 0.120 4.471 4.350 0.002 0.000 0.219 90 E C -0.126 176.470 176.600 -0.006 0.000 0.964 90 E CA -0.231 56.164 56.400 -0.008 0.000 1.050 90 E CB 0.398 30.095 29.700 -0.006 0.000 1.068 90 E HN 0.284 nan 8.360 nan 0.000 0.496 91 N N 1.242 119.936 118.700 -0.010 0.000 2.645 91 N HA 0.145 4.887 4.740 0.002 0.000 0.233 91 N C -0.295 175.217 175.510 0.003 0.000 1.058 91 N CA 0.098 53.145 53.050 -0.006 0.000 0.942 91 N CB 1.344 39.824 38.487 -0.013 0.000 1.210 91 N HN 0.213 nan 8.380 nan 0.000 0.512 92 G N 0.410 109.213 108.800 0.005 0.000 2.665 92 G HA2 -0.004 3.958 3.960 0.002 0.000 0.204 92 G HA3 -0.004 3.958 3.960 0.002 0.000 0.204 92 G C -0.226 174.692 174.900 0.030 0.000 1.883 92 G CA -0.156 44.944 45.100 -0.001 0.000 0.734 92 G HN 0.382 nan 8.290 nan 0.000 0.811 93 T N 0.635 115.186 114.554 -0.005 0.000 3.455 93 T HA 0.250 4.601 4.350 0.002 0.000 0.286 93 T C 1.708 176.496 174.700 0.148 0.000 1.157 93 T CA 0.230 62.364 62.100 0.056 0.000 1.090 93 T CB -0.364 68.490 68.868 -0.024 0.000 1.112 93 T HN 0.657 nan 8.240 nan 0.000 0.779 94 c N 0.953 119.620 118.600 0.112 0.000 2.403 94 c HA -0.045 4.526 4.570 0.002 0.000 0.277 94 c C 1.215 175.366 174.090 0.102 0.000 1.248 94 c CA -0.443 55.906 56.329 0.033 0.000 1.762 94 c CB -1.765 40.697 42.510 -0.081 0.000 2.014 94 c HN 0.776 nan 8.230 nan 0.000 0.486 95 Y N 4.951 125.316 120.300 0.109 0.000 2.383 95 Y HA 0.418 4.969 4.550 0.002 0.000 0.344 95 Y C -1.938 174.113 175.900 0.251 0.000 0.986 95 Y CA -2.941 55.278 58.100 0.198 0.000 1.175 95 Y CB 0.511 39.136 38.460 0.274 0.000 1.152 95 Y HN 0.176 nan 8.280 nan 0.000 0.511 96 P HA 0.180 nan 4.420 nan 0.000 0.263 96 P C -0.102 177.270 177.300 0.120 0.000 1.175 96 P CA 0.760 63.853 63.100 -0.013 0.000 0.761 96 P CB 0.805 32.419 31.700 -0.144 0.000 0.794 97 G N 1.389 110.267 108.800 0.130 0.000 2.321 97 G HA2 0.158 4.119 3.960 0.002 0.000 0.298 97 G HA3 0.158 4.119 3.960 0.002 0.000 0.298 97 G C -1.970 172.976 174.900 0.078 0.000 1.385 97 G CA -0.695 44.449 45.100 0.073 0.000 0.856 97 G HN 0.536 nan 8.290 nan 0.000 0.584 98 E N -0.286 119.902 120.200 -0.020 0.000 2.146 98 E HA 0.510 4.861 4.350 0.002 0.000 0.282 98 E C -1.032 175.563 176.600 -0.009 0.000 0.989 98 E CA -0.788 55.610 56.400 -0.003 0.000 0.799 98 E CB 0.925 30.598 29.700 -0.045 0.000 1.088 98 E HN 0.337 nan 8.360 nan 0.000 0.397 99 F N 7.008 126.926 119.950 -0.054 0.000 2.423 99 F HA 0.197 4.726 4.527 0.002 0.000 0.356 99 F C 0.011 175.792 175.800 -0.031 0.000 1.170 99 F CA -1.175 56.785 58.000 -0.067 0.000 1.163 99 F CB 0.275 39.083 39.000 -0.320 0.000 1.318 99 F HN 0.384 nan 8.300 nan 0.000 0.569 100 I N 5.770 126.369 120.570 0.048 0.000 2.752 100 I HA -0.116 4.055 4.170 0.002 0.000 0.289 100 I C 0.656 177.010 176.117 0.394 0.000 1.197 100 I CA 0.322 61.657 61.300 0.059 0.000 1.432 100 I CB -0.320 37.499 38.000 -0.301 0.000 1.359 100 I HN 0.635 nan 8.210 nan 0.000 0.571 101 D N 4.384 124.983 120.400 0.333 0.000 2.708 101 D HA -0.294 4.347 4.640 0.002 0.000 0.236 101 D C 0.954 177.594 176.300 0.566 0.000 1.146 101 D CA 0.688 54.944 54.000 0.425 0.000 0.662 101 D CB -1.199 39.849 40.800 0.412 0.000 1.059 101 D HN 0.699 nan 8.370 nan 0.000 0.428 102 Y N 0.893 121.335 120.300 0.235 0.000 2.114 102 Y HA -0.216 4.336 4.550 0.002 0.000 0.284 102 Y C 2.086 177.905 175.900 -0.135 0.000 1.143 102 Y CA 2.411 60.455 58.100 -0.093 0.000 1.135 102 Y CB -0.131 38.203 38.460 -0.210 0.000 0.980 102 Y HN 0.003 nan 8.280 nan 0.000 0.499 103 E N 0.284 120.410 120.200 -0.123 0.000 2.049 103 E HA -0.254 4.097 4.350 0.002 0.000 0.198 103 E C 2.157 178.668 176.600 -0.148 0.000 1.007 103 E CA 1.740 58.007 56.400 -0.221 0.000 0.809 103 E CB -0.410 29.249 29.700 -0.069 0.000 0.749 103 E HN 0.466 nan 8.360 nan 0.000 0.450 104 E N 0.100 120.316 120.200 0.027 0.000 2.097 104 E HA -0.196 4.155 4.350 0.002 0.000 0.196 104 E C 1.844 178.461 176.600 0.028 0.000 1.000 104 E CA 0.853 57.324 56.400 0.118 0.000 0.804 104 E CB -0.273 29.610 29.700 0.306 0.000 0.740 104 E HN 0.223 nan 8.360 nan 0.000 0.454 105 L N 0.493 121.640 121.223 -0.127 0.000 2.027 105 L HA -0.086 4.255 4.340 0.002 0.000 0.206 105 L C 2.137 178.747 176.870 -0.434 0.000 1.074 105 L CA 1.712 56.188 54.840 -0.608 0.000 0.745 105 L CB -0.335 41.076 42.059 -1.080 0.000 0.898 105 L HN 0.000 nan 8.230 nan 0.000 0.433 106 R N -0.407 119.817 120.500 -0.460 0.000 2.096 106 R HA -0.251 4.090 4.340 0.002 0.000 0.240 106 R C 2.234 178.407 176.300 -0.212 0.000 1.139 106 R CA 1.772 57.636 56.100 -0.393 0.000 0.952 106 R CB -0.515 29.466 30.300 -0.531 0.000 0.854 106 R HN 0.452 nan 8.270 nan 0.000 0.436 107 E N 1.064 121.163 120.200 -0.168 0.000 2.038 107 E HA -0.224 4.127 4.350 0.002 0.000 0.195 107 E C 1.968 178.543 176.600 -0.041 0.000 1.000 107 E CA 1.660 58.011 56.400 -0.081 0.000 0.803 107 E CB 0.001 29.674 29.700 -0.046 0.000 0.750 107 E HN 0.310 nan 8.360 nan 0.000 0.448 108 Q N -0.538 119.237 119.800 -0.042 0.000 2.226 108 Q HA -0.084 4.257 4.340 0.002 0.000 0.204 108 Q C 1.874 177.879 176.000 0.009 0.000 0.975 108 Q CA 1.020 56.823 55.803 0.000 0.000 0.866 108 Q CB 0.033 28.786 28.738 0.026 0.000 0.915 108 Q HN 0.379 nan 8.270 nan 0.000 0.440 109 L N 0.153 121.369 121.223 -0.012 0.000 2.628 109 L HA 0.069 4.410 4.340 0.002 0.000 0.229 109 L C 1.808 178.804 176.870 0.209 0.000 1.137 109 L CA -0.185 54.716 54.840 0.101 0.000 0.909 109 L CB 0.200 42.311 42.059 0.087 0.000 1.137 109 L HN 0.067 nan 8.230 nan 0.000 0.470 110 S N -0.738 115.028 115.700 0.111 0.000 2.387 110 S HA -0.145 4.326 4.470 0.002 0.000 0.230 110 S C 1.039 175.785 174.600 0.244 0.000 1.035 110 S CA 1.136 59.423 58.200 0.144 0.000 1.014 110 S CB -0.049 63.185 63.200 0.057 0.000 0.836 110 S HN 0.386 nan 8.310 nan 0.000 0.466 111 S N -0.074 115.687 115.700 0.101 0.000 2.538 111 S HA 0.656 5.128 4.470 0.002 0.000 0.288 111 S C -1.225 173.207 174.600 -0.281 0.000 1.108 111 S CA -0.578 57.571 58.200 -0.084 0.000 0.971 111 S CB 1.526 64.696 63.200 -0.049 0.000 1.041 111 S HN -0.021 nan 8.310 nan 0.000 0.483 112 V N 3.649 123.144 119.914 -0.699 0.000 2.777 112 V HA 0.395 4.516 4.120 0.002 0.000 0.306 112 V C 0.896 176.634 176.094 -0.594 0.000 1.112 112 V CA -0.331 61.567 62.300 -0.670 0.000 0.917 112 V CB 1.783 33.007 31.823 -1.000 0.000 1.018 112 V HN 0.950 nan 8.190 nan 0.000 0.426 113 S N 3.898 119.424 115.700 -0.289 0.000 2.325 113 S HA 0.037 4.508 4.470 0.002 0.000 0.214 113 S C 0.887 175.405 174.600 -0.137 0.000 1.031 113 S CA 1.250 59.340 58.200 -0.183 0.000 0.972 113 S CB 0.120 63.266 63.200 -0.090 0.000 0.908 113 S HN 1.197 nan 8.310 nan 0.000 0.453 114 S N -0.428 115.240 115.700 -0.055 0.000 2.568 114 S HA 0.740 5.211 4.470 0.002 0.000 0.302 114 S C -1.115 173.582 174.600 0.162 0.000 1.082 114 S CA -0.786 57.438 58.200 0.040 0.000 1.009 114 S CB 1.470 64.700 63.200 0.051 0.000 1.069 114 S HN 0.513 nan 8.310 nan 0.000 0.500 115 F N 0.754 120.729 119.950 0.042 0.000 2.839 115 F HA 0.475 5.003 4.527 0.002 0.000 0.344 115 F C -1.461 174.486 175.800 0.245 0.000 1.242 115 F CA -0.304 57.789 58.000 0.156 0.000 1.091 115 F CB 1.302 40.415 39.000 0.188 0.000 1.374 115 F HN 0.721 nan 8.300 nan 0.000 0.553 116 E N 4.495 124.715 120.200 0.034 0.000 2.187 116 E HA 0.407 4.758 4.350 0.002 0.000 0.268 116 E C -0.979 175.656 176.600 0.059 0.000 0.896 116 E CA -0.908 55.550 56.400 0.097 0.000 0.766 116 E CB 1.878 31.646 29.700 0.113 0.000 1.142 116 E HN 0.489 nan 8.360 nan 0.000 0.408 117 R N 4.195 124.759 120.500 0.107 0.000 2.207 117 R HA 0.384 4.725 4.340 0.002 0.000 0.334 117 R C -1.134 175.197 176.300 0.051 0.000 1.013 117 R CA -0.337 55.736 56.100 -0.046 0.000 0.858 117 R CB 0.186 30.488 30.300 0.002 0.000 1.094 117 R HN 0.510 nan 8.270 nan 0.000 0.457 118 F N 0.141 119.996 119.950 -0.159 0.000 2.611 118 F HA 0.464 4.992 4.527 0.002 0.000 0.324 118 F C -0.535 175.122 175.800 -0.239 0.000 1.061 118 F CA -1.254 56.684 58.000 -0.103 0.000 0.954 118 F CB 1.177 40.096 39.000 -0.135 0.000 1.301 118 F HN 0.300 nan 8.300 nan 0.000 0.482 119 E N 2.535 122.569 120.200 -0.276 0.000 2.003 119 E HA 0.160 4.511 4.350 0.002 0.000 0.279 119 E C 0.726 177.105 176.600 -0.369 0.000 1.132 119 E CA -0.140 55.814 56.400 -0.744 0.000 0.888 119 E CB 0.979 30.331 29.700 -0.580 0.000 1.056 119 E HN 0.846 nan 8.360 nan 0.000 0.399 120 I N 3.903 124.082 120.570 -0.652 0.000 2.333 120 I HA -0.050 4.121 4.170 0.002 0.000 0.246 120 I C -0.025 175.850 176.117 -0.404 0.000 1.106 120 I CA 0.951 61.856 61.300 -0.658 0.000 1.411 120 I CB 0.406 37.693 38.000 -1.188 0.000 1.082 120 I HN 0.362 nan 8.210 nan 0.000 0.420 121 F N 1.944 121.797 119.950 -0.161 0.000 2.691 121 F HA 0.392 4.920 4.527 0.003 0.000 0.371 121 F C -2.355 173.397 175.800 -0.081 0.000 1.159 121 F CA -2.319 55.602 58.000 -0.132 0.000 1.174 121 F CB 0.786 39.776 39.000 -0.016 0.000 1.419 121 F HN -0.158 nan 8.300 nan 0.000 0.514 122 P HA -0.094 nan 4.420 nan 0.000 0.256 122 P C 0.799 178.045 177.300 -0.090 0.000 1.173 122 P CA 0.405 63.539 63.100 0.056 0.000 0.768 122 P CB 0.785 32.486 31.700 0.003 0.000 0.758 123 K N 4.664 124.962 120.400 -0.170 0.000 2.044 123 K HA -0.167 4.154 4.320 0.002 0.000 0.210 123 K C 0.594 177.097 176.600 -0.163 0.000 1.049 123 K CA 1.310 57.350 56.287 -0.413 0.000 0.927 123 K CB -0.326 31.682 32.500 -0.820 0.000 0.713 123 K HN 0.504 nan 8.250 nan 0.000 0.443 124 A N 1.391 124.179 122.820 -0.054 0.000 2.476 124 A HA 0.186 4.507 4.320 0.002 0.000 0.275 124 A C -0.419 177.119 177.584 -0.077 0.000 1.133 124 A CA 0.495 52.513 52.037 -0.032 0.000 0.797 124 A CB -0.267 18.748 19.000 0.025 0.000 1.081 124 A HN 0.443 nan 8.150 nan 0.000 0.510 125 S N 1.909 117.554 115.700 -0.091 0.000 3.367 125 S HA -0.123 4.348 4.470 0.002 0.000 0.479 125 S C 0.807 175.266 174.600 -0.235 0.000 0.735 125 S CA 0.849 58.975 58.200 -0.123 0.000 1.365 125 S CB -1.220 61.931 63.200 -0.082 0.000 1.037 125 S HN 1.373 nan 8.310 nan 0.000 0.752 126 S N 0.421 115.884 115.700 -0.395 0.000 2.302 126 S HA 0.195 4.666 4.470 0.002 0.000 0.258 126 S C -0.809 173.163 174.600 -1.046 0.000 0.957 126 S CA -0.140 57.579 58.200 -0.801 0.000 1.330 126 S CB 0.223 62.793 63.200 -1.050 0.000 0.982 126 S HN 0.717 nan 8.310 nan 0.000 0.459 127 W N 3.000 124.213 121.300 -0.146 0.000 1.513 127 W HA 0.457 5.118 4.660 0.002 0.000 0.311 127 W C -3.015 173.484 176.519 -0.034 0.000 0.821 127 W CA -1.836 55.430 57.345 -0.130 0.000 2.622 127 W CB -0.069 29.266 29.460 -0.209 0.000 1.907 127 W HN 0.096 nan 8.180 nan 0.000 0.562 128 P HA -0.088 nan 4.420 nan 0.000 0.271 128 P C 0.374 177.702 177.300 0.046 0.000 1.233 128 P CA 0.652 63.770 63.100 0.032 0.000 0.795 128 P CB 0.440 32.126 31.700 -0.023 0.000 0.936 129 N N -1.908 116.770 118.700 -0.037 0.000 2.727 129 N HA -0.251 4.491 4.740 0.002 0.000 0.249 129 N C -0.852 174.447 175.510 -0.352 0.000 1.048 129 N CA 1.230 54.187 53.050 -0.155 0.000 0.714 129 N CB -2.430 35.956 38.487 -0.169 0.000 0.959 129 N HN 0.507 nan 8.380 nan 0.000 0.544 130 H N -2.059 116.964 119.070 -0.079 0.000 3.112 130 H HA 0.373 4.931 4.556 0.002 0.000 0.347 130 H C -0.788 174.497 175.328 -0.072 0.000 1.188 130 H CA -0.738 55.239 56.048 -0.119 0.000 1.240 130 H CB 1.780 31.463 29.762 -0.132 0.000 1.920 130 H HN 0.333 nan 8.280 nan 0.000 0.535 131 E N 0.389 120.625 120.200 0.061 0.000 2.345 131 E HA 0.138 4.490 4.350 0.002 0.000 0.259 131 E C 0.778 177.354 176.600 -0.039 0.000 1.117 131 E CA 0.557 56.952 56.400 -0.009 0.000 0.913 131 E CB 0.762 30.434 29.700 -0.046 0.000 1.057 131 E HN 0.709 nan 8.360 nan 0.000 0.432 132 T N 1.241 115.732 114.554 -0.105 0.000 8.468 132 T HA -0.240 4.112 4.350 0.002 0.000 0.385 132 T C 0.653 175.279 174.700 -0.122 0.000 1.591 132 T CA 2.086 64.132 62.100 -0.091 0.000 2.513 132 T CB -0.597 68.237 68.868 -0.057 0.000 2.926 132 T HN 0.470 nan 8.240 nan 0.000 1.283 133 K N -0.171 120.109 120.400 -0.199 0.000 2.360 133 K HA 0.307 4.629 4.320 0.002 0.000 0.196 133 K C 1.370 177.711 176.600 -0.431 0.000 1.049 133 K CA 0.713 56.836 56.287 -0.275 0.000 1.049 133 K CB 0.098 32.415 32.500 -0.305 0.000 0.881 133 K HN 0.400 nan 8.250 nan 0.000 0.542 134 G N 2.157 110.694 108.800 -0.438 0.000 2.764 134 G HA2 0.240 4.201 3.960 0.002 0.000 0.278 134 G HA3 0.240 4.201 3.960 0.002 0.000 0.278 134 G C -0.291 174.395 174.900 -0.358 0.000 0.686 134 G CA 0.146 44.913 45.100 -0.554 0.000 2.105 134 G HN -0.074 nan 8.290 nan 0.000 0.562 135 V N 0.333 120.062 119.914 -0.309 0.000 2.971 135 V HA 0.792 4.913 4.120 0.002 0.000 0.309 135 V C -0.113 176.038 176.094 0.096 0.000 1.130 135 V CA -0.714 61.593 62.300 0.012 0.000 0.964 135 V CB 2.505 34.341 31.823 0.022 0.000 1.029 135 V HN 0.533 nan 8.190 nan 0.000 0.427 136 T N 1.155 115.891 114.554 0.303 0.000 2.883 136 T HA 0.672 5.023 4.350 0.002 0.000 0.301 136 T C 0.716 175.569 174.700 0.254 0.000 1.158 136 T CA 0.428 62.733 62.100 0.343 0.000 1.007 136 T CB 2.008 71.259 68.868 0.637 0.000 1.186 136 T HN 0.955 nan 8.240 nan 0.000 0.499 137 A N 1.508 124.454 122.820 0.211 0.000 2.067 137 A HA 0.437 4.759 4.320 0.002 0.000 0.217 137 A C 2.346 180.013 177.584 0.137 0.000 1.156 137 A CA 1.509 53.634 52.037 0.147 0.000 0.683 137 A CB -0.916 18.151 19.000 0.111 0.000 0.808 137 A HN 1.081 nan 8.150 nan 0.000 0.455 138 A N -1.166 121.759 122.820 0.175 0.000 1.930 138 A HA -0.081 4.240 4.320 0.002 0.000 0.217 138 A C 1.486 179.124 177.584 0.090 0.000 1.175 138 A CA 1.428 53.536 52.037 0.118 0.000 0.627 138 A CB -0.767 18.301 19.000 0.113 0.000 0.815 138 A HN 0.545 nan 8.150 nan 0.000 0.443 139 c N 1.999 120.669 118.600 0.116 0.000 2.339 139 c HA 0.392 4.963 4.570 0.002 0.000 0.361 139 c C 0.997 175.132 174.090 0.074 0.000 1.378 139 c CA -0.627 55.706 56.329 0.008 0.000 1.763 139 c CB -2.245 40.179 42.510 -0.145 0.000 2.632 139 c HN 0.541 nan 8.230 nan 0.000 0.576 140 S N 0.305 116.064 115.700 0.098 0.000 2.510 140 S HA 0.271 4.742 4.470 0.002 0.000 0.279 140 S C -0.842 173.858 174.600 0.167 0.000 1.284 140 S CA -0.116 58.163 58.200 0.132 0.000 1.059 140 S CB 0.570 63.835 63.200 0.108 0.000 0.901 140 S HN 0.539 nan 8.310 nan 0.000 0.491 141 Y N 4.148 124.471 120.300 0.039 0.000 2.417 141 Y HA 0.404 4.955 4.550 0.002 0.000 0.336 141 Y C -0.188 175.788 175.900 0.125 0.000 0.961 141 Y CA -2.400 55.700 58.100 -0.001 0.000 1.215 141 Y CB -0.325 38.139 38.460 0.007 0.000 1.120 141 Y HN 0.864 nan 8.280 nan 0.000 0.499 142 F N 5.397 125.238 119.950 -0.181 0.000 2.688 142 F HA -0.280 4.248 4.527 0.002 0.000 0.276 142 F C 1.518 177.240 175.800 -0.130 0.000 1.034 142 F CA 0.724 58.569 58.000 -0.257 0.000 0.991 142 F CB -0.730 37.950 39.000 -0.533 0.000 1.119 142 F HN 0.968 nan 8.300 nan 0.000 0.837 143 G N -0.071 108.814 108.800 0.142 0.000 2.562 143 G HA2 -0.244 3.717 3.960 0.002 0.000 0.241 143 G HA3 -0.244 3.717 3.960 0.002 0.000 0.241 143 G C 0.470 175.418 174.900 0.080 0.000 1.120 143 G CA 0.221 45.372 45.100 0.086 0.000 0.673 143 G HN 1.649 nan 8.290 nan 0.000 0.519 144 A N 0.236 123.111 122.820 0.091 0.000 2.332 144 A HA 0.717 5.038 4.320 0.002 0.000 0.258 144 A C 0.756 178.418 177.584 0.129 0.000 1.087 144 A CA 0.943 53.039 52.037 0.098 0.000 0.802 144 A CB 0.578 19.641 19.000 0.104 0.000 1.042 144 A HN 1.034 nan 8.150 nan 0.000 0.489 145 S N 0.324 116.094 115.700 0.118 0.000 2.545 145 S HA 0.513 4.985 4.470 0.002 0.000 0.275 145 S C 0.427 175.129 174.600 0.170 0.000 1.299 145 S CA -0.068 58.213 58.200 0.134 0.000 1.048 145 S CB 0.947 64.210 63.200 0.104 0.000 0.938 145 S HN 0.879 nan 8.310 nan 0.000 0.496 146 S N 1.179 117.001 115.700 0.203 0.000 3.359 146 S HA 0.888 5.359 4.470 0.002 0.000 0.323 146 S C -1.878 172.920 174.600 0.330 0.000 1.143 146 S CA -0.492 57.851 58.200 0.238 0.000 0.989 146 S CB 0.701 64.039 63.200 0.230 0.000 1.375 146 S HN 0.547 nan 8.310 nan 0.000 0.728 147 F N -0.234 119.747 119.950 0.052 0.000 2.807 147 F HA 0.507 5.035 4.527 0.002 0.000 0.316 147 F C -1.662 174.122 175.800 -0.026 0.000 1.162 147 F CA -1.059 56.940 58.000 -0.001 0.000 0.910 147 F CB 0.350 39.453 39.000 0.170 0.000 1.314 147 F HN 0.703 nan 8.300 nan 0.000 0.454 148 Y N 2.708 122.686 120.300 -0.537 0.000 2.757 148 Y HA 0.131 4.682 4.550 0.002 0.000 0.344 148 Y C 1.561 177.477 175.900 0.027 0.000 1.263 148 Y CA 0.380 58.293 58.100 -0.311 0.000 1.493 148 Y CB 0.372 38.548 38.460 -0.473 0.000 1.342 148 Y HN 0.376 nan 8.280 nan 0.000 0.627 149 R N 0.681 121.258 120.500 0.128 0.000 2.300 149 R HA 0.063 4.404 4.340 0.002 0.000 0.199 149 R C 0.240 176.518 176.300 -0.038 0.000 0.920 149 R CA 0.327 56.440 56.100 0.022 0.000 1.046 149 R CB 0.131 30.325 30.300 -0.178 0.000 0.984 149 R HN 0.659 nan 8.270 nan 0.000 0.493 150 N N 0.238 118.992 118.700 0.090 0.000 2.184 150 N HA 0.155 4.897 4.740 0.002 0.000 0.206 150 N C 0.009 175.698 175.510 0.298 0.000 1.151 150 N CA 0.303 53.409 53.050 0.093 0.000 0.878 150 N CB 1.132 39.590 38.487 -0.049 0.000 1.014 150 N HN 0.069 nan 8.380 nan 0.000 0.512 151 L N 0.773 122.252 121.223 0.426 0.000 2.323 151 L HA 0.513 4.854 4.340 0.002 0.000 0.265 151 L C -0.787 176.486 176.870 0.671 0.000 1.012 151 L CA -0.801 54.320 54.840 0.468 0.000 0.820 151 L CB 2.599 44.864 42.059 0.343 0.000 1.334 151 L HN -0.139 nan 8.230 nan 0.000 0.427 152 L N 1.567 123.043 121.223 0.420 0.000 2.376 152 L HA 0.360 4.701 4.340 0.002 0.000 0.275 152 L C -1.388 175.527 176.870 0.074 0.000 0.987 152 L CA -0.180 54.777 54.840 0.195 0.000 0.828 152 L CB 2.064 44.060 42.059 -0.105 0.000 1.249 152 L HN 0.713 nan 8.230 nan 0.000 0.409 153 W N 7.901 129.019 121.300 -0.303 0.000 2.247 153 W HA 0.319 4.980 4.660 0.001 0.000 0.394 153 W C -0.300 176.024 176.519 -0.325 0.000 0.939 153 W CA -1.199 55.883 57.345 -0.440 0.000 1.548 153 W CB -0.210 28.717 29.460 -0.889 0.000 1.610 153 W HN 0.335 nan 8.180 nan 0.000 0.336 154 I N 5.996 126.594 120.570 0.048 0.000 2.533 154 I HA 0.059 4.230 4.170 0.002 0.000 0.284 154 I C 0.940 177.170 176.117 0.189 0.000 1.109 154 I CA 0.575 61.836 61.300 -0.066 0.000 1.412 154 I CB 0.568 38.340 38.000 -0.380 0.000 1.396 154 I HN 0.217 nan 8.210 nan 0.000 0.543 155 T N 2.733 117.352 114.554 0.109 0.000 2.906 155 T HA 0.334 4.685 4.350 0.002 0.000 0.295 155 T C -0.390 174.488 174.700 0.296 0.000 1.061 155 T CA -1.194 60.999 62.100 0.156 0.000 1.000 155 T CB 1.689 70.407 68.868 -0.250 0.000 1.103 155 T HN 0.535 nan 8.240 nan 0.000 0.486 156 K N 1.001 121.658 120.400 0.428 0.000 2.548 156 K HA -0.072 4.250 4.320 0.002 0.000 0.277 156 K C -0.234 176.437 176.600 0.120 0.000 1.001 156 K CA -0.006 56.553 56.287 0.453 0.000 1.102 156 K CB 0.291 32.947 32.500 0.261 0.000 0.848 156 K HN 0.550 nan 8.250 nan 0.000 0.487 157 K N 4.037 124.455 120.400 0.029 0.000 2.262 157 K HA 0.235 4.556 4.320 0.002 0.000 0.282 157 K C 0.563 177.134 176.600 -0.048 0.000 1.066 157 K CA 0.776 57.031 56.287 -0.054 0.000 0.901 157 K CB 0.687 33.101 32.500 -0.143 0.000 1.089 157 K HN 0.791 nan 8.250 nan 0.000 0.476 158 G N 3.341 112.115 108.800 -0.043 0.000 3.181 158 G HA2 -0.392 3.569 3.960 0.002 0.000 0.322 158 G HA3 -0.392 3.569 3.960 0.002 0.000 0.322 158 G C 0.455 175.340 174.900 -0.026 0.000 1.246 158 G CA 1.146 46.223 45.100 -0.038 0.000 0.989 158 G HN 1.233 nan 8.290 nan 0.000 0.607 159 T N -2.738 111.806 114.554 -0.016 0.000 3.567 159 T HA 0.620 4.972 4.350 0.002 0.000 0.314 159 T C -0.015 174.696 174.700 0.018 0.000 0.942 159 T CA 1.180 63.280 62.100 -0.001 0.000 0.997 159 T CB -0.047 68.817 68.868 -0.006 0.000 1.205 159 T HN 2.060 nan 8.240 nan 0.000 0.518 160 S N 0.559 116.269 115.700 0.017 0.000 2.571 160 S HA 0.644 5.115 4.470 0.002 0.000 0.284 160 S C -1.454 173.176 174.600 0.050 0.000 1.128 160 S CA -0.811 57.407 58.200 0.029 0.000 0.970 160 S CB 1.731 64.919 63.200 -0.020 0.000 1.039 160 S HN 0.344 nan 8.310 nan 0.000 0.485 161 Y N 4.793 125.089 120.300 -0.006 0.000 2.919 161 Y HA 0.439 4.990 4.550 0.001 0.000 0.341 161 Y C -2.473 173.463 175.900 0.060 0.000 1.045 161 Y CA -1.982 56.144 58.100 0.043 0.000 1.218 161 Y CB 1.210 39.750 38.460 0.134 0.000 1.137 161 Y HN 0.579 nan 8.280 nan 0.000 0.577 162 P HA -0.019 nan 4.420 nan 0.000 0.271 162 P C -0.554 176.787 177.300 0.069 0.000 1.218 162 P CA -0.287 62.782 63.100 -0.052 0.000 0.780 162 P CB 1.054 32.656 31.700 -0.163 0.000 0.901 163 K N 3.449 123.917 120.400 0.113 0.000 2.419 163 K HA 0.028 4.349 4.320 0.002 0.000 0.282 163 K C -0.119 176.540 176.600 0.098 0.000 1.056 163 K CA -0.047 56.310 56.287 0.117 0.000 1.035 163 K CB -0.401 32.177 32.500 0.130 0.000 0.921 163 K HN 0.376 nan 8.250 nan 0.000 0.472 164 L N 1.228 122.478 121.223 0.046 0.000 2.375 164 L HA 0.627 4.969 4.340 0.002 0.000 0.268 164 L C -0.092 176.802 176.870 0.039 0.000 1.058 164 L CA -0.323 54.539 54.840 0.037 0.000 0.803 164 L CB 1.578 43.545 42.059 -0.153 0.000 1.212 164 L HN 0.473 nan 8.230 nan 0.000 0.451 165 S N 0.920 116.666 115.700 0.078 0.000 2.543 165 S HA 0.769 5.240 4.470 0.002 0.000 0.271 165 S C -1.233 173.397 174.600 0.049 0.000 1.148 165 S CA -0.705 57.536 58.200 0.069 0.000 0.914 165 S CB 0.849 64.079 63.200 0.052 0.000 1.096 165 S HN 0.730 nan 8.310 nan 0.000 0.471 166 K N 2.156 122.588 120.400 0.053 0.000 2.570 166 K HA 0.488 4.810 4.320 0.002 0.000 0.256 166 K C -1.471 175.204 176.600 0.124 0.000 0.939 166 K CA -0.488 55.758 56.287 -0.067 0.000 0.833 166 K CB 2.025 34.251 32.500 -0.457 0.000 1.318 166 K HN 0.648 nan 8.250 nan 0.000 0.433 167 S N 1.167 116.980 115.700 0.190 0.000 2.638 167 S HA 0.655 5.127 4.470 0.002 0.000 0.302 167 S C -1.615 173.279 174.600 0.489 0.000 1.096 167 S CA -0.683 57.713 58.200 0.326 0.000 0.953 167 S CB 1.600 64.897 63.200 0.162 0.000 1.107 167 S HN 0.514 nan 8.310 nan 0.000 0.503 168 Y N 1.328 121.809 120.300 0.302 0.000 2.441 168 Y HA 0.489 5.040 4.550 0.002 0.000 0.334 168 Y C -0.858 175.111 175.900 0.116 0.000 1.061 168 Y CA -0.671 57.551 58.100 0.203 0.000 1.032 168 Y CB 1.219 39.742 38.460 0.105 0.000 1.266 168 Y HN 0.716 nan 8.280 nan 0.000 0.441 169 T N 2.544 116.598 114.554 -0.834 0.000 2.794 169 T HA 0.279 4.631 4.350 0.002 0.000 0.280 169 T C -0.480 173.635 174.700 -0.975 0.000 0.987 169 T CA -0.980 60.732 62.100 -0.647 0.000 0.993 169 T CB 1.165 69.848 68.868 -0.308 0.000 0.939 169 T HN 0.644 nan 8.240 nan 0.000 0.449 170 N N 2.822 121.222 118.700 -0.500 0.000 2.400 170 N HA 0.074 4.816 4.740 0.002 0.000 0.267 170 N C -0.082 175.335 175.510 -0.156 0.000 1.208 170 N CA -0.209 52.710 53.050 -0.219 0.000 0.951 170 N CB -0.209 38.290 38.487 0.020 0.000 1.227 170 N HN 0.539 nan 8.380 nan 0.000 0.488 171 N N 2.499 121.105 118.700 -0.158 0.000 2.200 171 N HA 0.082 4.824 4.740 0.002 0.000 0.224 171 N C 0.452 175.914 175.510 -0.080 0.000 1.179 171 N CA -0.194 52.793 53.050 -0.106 0.000 0.877 171 N CB 0.563 38.982 38.487 -0.113 0.000 1.072 171 N HN 0.416 nan 8.380 nan 0.000 0.519 172 K N 0.327 120.683 120.400 -0.073 0.000 2.486 172 K HA 0.061 4.382 4.320 0.002 0.000 0.194 172 K C 0.863 177.439 176.600 -0.039 0.000 1.033 172 K CA 0.262 56.496 56.287 -0.088 0.000 1.004 172 K CB -0.078 32.353 32.500 -0.115 0.000 0.798 172 K HN 0.284 nan 8.250 nan 0.000 0.495 173 G N 2.664 111.452 108.800 -0.020 0.000 2.221 173 G HA2 -0.315 3.646 3.960 0.002 0.000 0.265 173 G HA3 -0.315 3.646 3.960 0.002 0.000 0.265 173 G C -0.225 174.684 174.900 0.015 0.000 1.041 173 G CA 1.056 46.154 45.100 -0.004 0.000 0.807 173 G HN 0.451 nan 8.290 nan 0.000 0.502 174 K N -1.634 118.785 120.400 0.033 0.000 2.736 174 K HA 0.414 4.735 4.320 0.002 0.000 0.290 174 K C -0.506 176.149 176.600 0.091 0.000 1.033 174 K CA -1.124 55.197 56.287 0.057 0.000 0.852 174 K CB 0.873 33.405 32.500 0.054 0.000 1.494 174 K HN 0.105 nan 8.250 nan 0.000 0.378 175 E N 0.891 121.158 120.200 0.111 0.000 2.467 175 E HA 0.111 4.462 4.350 0.002 0.000 0.264 175 E C -0.622 176.092 176.600 0.190 0.000 1.020 175 E CA -0.072 56.419 56.400 0.152 0.000 0.945 175 E CB 0.841 30.638 29.700 0.161 0.000 0.942 175 E HN 0.267 nan 8.360 nan 0.000 0.449 176 V N 3.827 123.882 119.914 0.235 0.000 2.444 176 V HA 0.133 4.254 4.120 0.002 0.000 0.294 176 V C -0.646 175.623 176.094 0.292 0.000 1.022 176 V CA -0.836 61.637 62.300 0.289 0.000 0.850 176 V CB 1.541 33.591 31.823 0.379 0.000 0.992 176 V HN 0.439 nan 8.190 nan 0.000 0.426 177 L N 7.382 128.781 121.223 0.294 0.000 2.278 177 L HA 0.524 4.865 4.340 0.002 0.000 0.287 177 L C -0.329 176.720 176.870 0.298 0.000 1.072 177 L CA 0.414 55.457 54.840 0.339 0.000 0.819 177 L CB 1.154 43.417 42.059 0.341 0.000 1.176 177 L HN 0.450 nan 8.230 nan 0.000 0.435 178 V N 7.148 127.272 119.914 0.351 0.000 2.334 178 V HA 0.409 4.530 4.120 0.002 0.000 0.281 178 V C 0.136 176.539 176.094 0.515 0.000 1.016 178 V CA -0.536 61.955 62.300 0.318 0.000 0.832 178 V CB 1.156 33.176 31.823 0.328 0.000 0.999 178 V HN 0.602 nan 8.190 nan 0.000 0.439 179 L N 5.208 126.662 121.223 0.385 0.000 2.334 179 L HA 0.816 5.158 4.340 0.002 0.000 0.275 179 L C -0.358 176.790 176.870 0.463 0.000 1.036 179 L CA -0.215 54.850 54.840 0.376 0.000 0.807 179 L CB 1.595 43.777 42.059 0.205 0.000 1.231 179 L HN 0.876 nan 8.230 nan 0.000 0.438 180 W N 1.174 122.559 121.300 0.141 0.000 2.937 180 W HA 0.820 5.481 4.660 0.002 0.000 0.360 180 W C -1.018 175.545 176.519 0.073 0.000 1.215 180 W CA -0.891 56.511 57.345 0.095 0.000 1.183 180 W CB 0.903 30.469 29.460 0.176 0.000 1.458 180 W HN 0.618 nan 8.180 nan 0.000 0.574 181 G N 0.046 108.958 108.800 0.187 0.000 2.694 181 G HA2 0.687 4.648 3.960 0.002 0.000 0.290 181 G HA3 0.687 4.648 3.960 0.002 0.000 0.290 181 G C -2.452 172.403 174.900 -0.075 0.000 1.386 181 G CA -1.076 43.967 45.100 -0.096 0.000 0.872 181 G HN 0.870 nan 8.290 nan 0.000 0.475 182 V N 1.110 120.876 119.914 -0.246 0.000 2.577 182 V HA 0.367 4.488 4.120 0.002 0.000 0.303 182 V C -0.541 175.252 176.094 -0.502 0.000 1.042 182 V CA -0.894 61.192 62.300 -0.356 0.000 0.872 182 V CB 1.467 33.032 31.823 -0.430 0.000 0.998 182 V HN 0.880 nan 8.190 nan 0.000 0.423 183 H N 5.083 123.812 119.070 -0.568 0.000 2.525 183 H HA 0.411 4.968 4.556 0.002 0.000 0.339 183 H C -1.165 173.865 175.328 -0.496 0.000 1.109 183 H CA -0.337 55.436 56.048 -0.458 0.000 1.352 183 H CB 0.982 30.563 29.762 -0.302 0.000 1.461 183 H HN 0.662 nan 8.280 nan 0.000 0.533 184 H N 5.809 124.519 119.070 -0.600 0.000 2.792 184 H HA 0.239 4.796 4.556 0.002 0.000 0.298 184 H C -2.407 172.686 175.328 -0.391 0.000 1.042 184 H CA -1.822 54.025 56.048 -0.336 0.000 1.300 184 H CB 1.429 31.087 29.762 -0.175 0.000 1.431 184 H HN 0.500 nan 8.280 nan 0.000 0.496 185 P HA 0.006 nan 4.420 nan 0.000 0.270 185 P C -1.619 175.739 177.300 0.097 0.000 1.223 185 P CA -1.136 62.036 63.100 0.120 0.000 0.785 185 P CB 1.043 32.900 31.700 0.261 0.000 0.923 186 P HA -0.041 nan 4.420 nan 0.000 0.224 186 P C 0.064 177.406 177.300 0.070 0.000 1.157 186 P CA 1.330 64.476 63.100 0.077 0.000 0.799 186 P CB 0.169 31.917 31.700 0.080 0.000 0.809 187 T N -4.292 110.312 114.554 0.083 0.000 2.900 187 T HA 0.335 4.686 4.350 0.002 0.000 0.295 187 T C 0.834 175.581 174.700 0.078 0.000 1.044 187 T CA -0.224 61.918 62.100 0.069 0.000 0.995 187 T CB 1.316 70.219 68.868 0.058 0.000 1.072 187 T HN -0.082 nan 8.240 nan 0.000 0.473 188 T N -0.927 113.667 114.554 0.067 0.000 3.163 188 T HA -0.014 4.337 4.350 0.002 0.000 0.260 188 T C 1.782 176.518 174.700 0.060 0.000 1.156 188 T CA 1.162 63.304 62.100 0.070 0.000 1.072 188 T CB -0.450 68.453 68.868 0.059 0.000 0.937 188 T HN 0.629 nan 8.240 nan 0.000 0.528 189 S N 0.485 116.216 115.700 0.052 0.000 2.406 189 S HA -0.003 4.468 4.470 0.002 0.000 0.224 189 S C 2.006 176.626 174.600 0.034 0.000 1.030 189 S CA 0.962 59.184 58.200 0.038 0.000 0.958 189 S CB -0.317 62.902 63.200 0.031 0.000 0.811 189 S HN 0.762 nan 8.310 nan 0.000 0.489 190 E N 0.160 120.391 120.200 0.052 0.000 2.158 190 E HA -0.144 4.208 4.350 0.002 0.000 0.191 190 E C 2.072 178.697 176.600 0.042 0.000 0.982 190 E CA 0.869 57.296 56.400 0.045 0.000 0.823 190 E CB -0.291 29.466 29.700 0.095 0.000 0.766 190 E HN 0.499 nan 8.360 nan 0.000 0.468 191 Q N 1.122 120.987 119.800 0.109 0.000 2.197 191 Q HA -0.267 4.074 4.340 0.002 0.000 0.207 191 Q C 1.896 177.955 176.000 0.100 0.000 0.984 191 Q CA 2.583 58.492 55.803 0.177 0.000 0.869 191 Q CB -0.119 28.719 28.738 0.166 0.000 0.906 191 Q HN 0.506 nan 8.270 nan 0.000 0.426 192 Q N -2.013 117.810 119.800 0.038 0.000 2.259 192 Q HA 0.044 4.385 4.340 0.002 0.000 0.201 192 Q C 1.870 177.845 176.000 -0.041 0.000 0.938 192 Q CA 1.547 57.357 55.803 0.012 0.000 0.872 192 Q CB -0.967 27.786 28.738 0.025 0.000 0.971 192 Q HN 0.224 nan 8.270 nan 0.000 0.494 193 T N -0.857 113.659 114.554 -0.062 0.000 3.113 193 T HA 0.131 4.482 4.350 0.002 0.000 0.263 193 T C 1.203 175.793 174.700 -0.182 0.000 1.143 193 T CA 0.670 62.715 62.100 -0.092 0.000 1.090 193 T CB -0.045 68.780 68.868 -0.071 0.000 0.922 193 T HN 0.331 nan 8.240 nan 0.000 0.521 194 L N -1.673 119.367 121.223 -0.303 0.000 2.526 194 L HA 0.333 4.674 4.340 0.002 0.000 0.210 194 L C 1.054 177.495 176.870 -0.715 0.000 1.048 194 L CA 0.292 54.763 54.840 -0.616 0.000 0.852 194 L CB 0.416 41.884 42.059 -0.985 0.000 1.128 194 L HN 0.250 nan 8.230 nan 0.000 0.482 195 Y N -1.519 118.686 120.300 -0.158 0.000 2.588 195 Y HA 0.192 4.743 4.550 0.001 0.000 0.247 195 Y C 1.363 177.138 175.900 -0.208 0.000 1.157 195 Y CA -0.272 57.593 58.100 -0.393 0.000 1.215 195 Y CB 0.800 38.944 38.460 -0.527 0.000 1.245 195 Y HN 0.062 nan 8.280 nan 0.000 0.534 196 Q N 0.816 120.625 119.800 0.016 0.000 1.907 196 Q HA -0.328 4.013 4.340 0.002 0.000 0.186 196 Q C -0.618 175.424 176.000 0.070 0.000 2.907 196 Q CA 2.199 58.036 55.803 0.058 0.000 0.280 196 Q CB -1.430 27.377 28.738 0.114 0.000 0.444 196 Q HN 0.563 nan 8.270 nan 0.000 0.393 197 N N 1.144 119.898 118.700 0.091 0.000 2.394 197 N HA 0.090 4.832 4.740 0.002 0.000 0.277 197 N C -0.450 175.110 175.510 0.083 0.000 1.346 197 N CA 1.085 54.191 53.050 0.093 0.000 0.910 197 N CB 0.504 39.063 38.487 0.120 0.000 1.201 197 N HN 0.517 nan 8.380 nan 0.000 0.488 198 T N -1.219 113.381 114.554 0.077 0.000 3.607 198 T HA 0.142 4.493 4.350 0.002 0.000 0.225 198 T C -0.093 174.653 174.700 0.076 0.000 0.904 198 T CA -0.622 61.524 62.100 0.076 0.000 0.962 198 T CB -0.424 68.482 68.868 0.063 0.000 1.221 198 T HN 0.625 nan 8.240 nan 0.000 0.641 199 D N -0.992 119.461 120.400 0.089 0.000 3.137 199 D HA 0.087 4.728 4.640 0.002 0.000 0.308 199 D C 0.429 176.815 176.300 0.143 0.000 1.531 199 D CA -0.541 53.516 54.000 0.095 0.000 0.899 199 D CB -0.783 40.063 40.800 0.078 0.000 1.670 199 D HN 0.525 nan 8.370 nan 0.000 0.425 200 A N 0.735 123.632 122.820 0.128 0.000 2.455 200 A HA 0.482 4.803 4.320 0.002 0.000 0.244 200 A C -0.175 177.541 177.584 0.220 0.000 1.099 200 A CA 0.257 52.376 52.037 0.137 0.000 0.786 200 A CB -0.025 18.949 19.000 -0.043 0.000 1.051 200 A HN 0.574 nan 8.150 nan 0.000 0.508 201 Y N -3.452 116.850 120.300 0.003 0.000 2.609 201 Y HA 0.645 5.196 4.550 0.002 0.000 0.336 201 Y C -1.270 174.651 175.900 0.034 0.000 1.129 201 Y CA -1.401 56.715 58.100 0.028 0.000 1.040 201 Y CB 1.071 39.548 38.460 0.028 0.000 1.310 201 Y HN 0.446 nan 8.280 nan 0.000 0.460 202 V N 2.823 122.745 119.914 0.014 0.000 2.525 202 V HA 0.618 4.739 4.120 0.002 0.000 0.299 202 V C -0.819 175.384 176.094 0.182 0.000 1.034 202 V CA -0.418 61.868 62.300 -0.023 0.000 0.863 202 V CB 1.653 33.511 31.823 0.059 0.000 0.999 202 V HN 0.957 nan 8.190 nan 0.000 0.423 203 S N 3.929 119.670 115.700 0.069 0.000 2.503 203 S HA 0.876 5.347 4.470 0.002 0.000 0.301 203 S C -0.947 173.591 174.600 -0.103 0.000 1.087 203 S CA -0.801 57.430 58.200 0.051 0.000 1.042 203 S CB 2.098 65.369 63.200 0.119 0.000 1.043 203 S HN 0.415 nan 8.310 nan 0.000 0.489 204 V N 1.959 121.774 119.914 -0.166 0.000 2.443 204 V HA 0.768 4.889 4.120 0.002 0.000 0.293 204 V C 0.581 176.540 176.094 -0.225 0.000 1.021 204 V CA -0.329 61.670 62.300 -0.501 0.000 0.848 204 V CB 1.383 32.736 31.823 -0.783 0.000 0.998 204 V HN 1.168 nan 8.190 nan 0.000 0.424 205 G N 2.320 110.960 108.800 -0.268 0.000 2.420 205 G HA2 0.726 4.688 3.960 0.002 0.000 0.331 205 G HA3 0.726 4.688 3.960 0.002 0.000 0.331 205 G C -0.728 174.122 174.900 -0.083 0.000 1.168 205 G CA -0.386 44.658 45.100 -0.093 0.000 0.936 205 G HN 0.833 nan 8.290 nan 0.000 0.479 206 S N -0.753 114.957 115.700 0.018 0.000 2.615 206 S HA 0.460 4.932 4.470 0.002 0.000 0.269 206 S C 1.316 175.950 174.600 0.057 0.000 1.161 206 S CA 0.452 58.675 58.200 0.038 0.000 0.817 206 S CB 1.043 64.287 63.200 0.073 0.000 1.131 206 S HN 1.363 nan 8.310 nan 0.000 0.467 207 S N 1.128 116.858 115.700 0.050 0.000 2.507 207 S HA 0.083 4.555 4.470 0.002 0.000 0.235 207 S C 0.825 175.458 174.600 0.054 0.000 0.988 207 S CA 0.896 59.121 58.200 0.041 0.000 0.944 207 S CB -0.287 62.934 63.200 0.034 0.000 0.762 207 S HN 0.621 nan 8.310 nan 0.000 0.526 208 K N -0.476 119.979 120.400 0.092 0.000 3.278 208 K HA 0.299 4.620 4.320 0.002 0.000 0.200 208 K C -1.741 174.971 176.600 0.187 0.000 1.107 208 K CA -0.570 55.779 56.287 0.105 0.000 0.923 208 K CB 0.336 32.902 32.500 0.110 0.000 0.787 208 K HN 0.435 nan 8.250 nan 0.000 0.481 209 Y N -0.541 119.752 120.300 -0.011 0.000 2.583 209 Y HA 0.185 4.736 4.550 0.002 0.000 0.330 209 Y C -0.472 175.393 175.900 -0.058 0.000 1.185 209 Y CA -0.567 57.521 58.100 -0.020 0.000 1.107 209 Y CB 1.517 39.974 38.460 -0.005 0.000 1.344 209 Y HN 0.240 nan 8.280 nan 0.000 0.463 210 N N 1.246 119.863 118.700 -0.138 0.000 1.872 210 N HA 0.057 4.798 4.740 0.002 0.000 0.223 210 N C -1.002 174.397 175.510 -0.184 0.000 1.424 210 N CA -0.245 52.754 53.050 -0.084 0.000 0.710 210 N CB 0.408 38.837 38.487 -0.095 0.000 1.074 210 N HN 0.589 nan 8.380 nan 0.000 0.544 211 R N 1.815 122.111 120.500 -0.339 0.000 2.501 211 R HA -0.016 4.325 4.340 0.002 0.000 0.319 211 R C -0.117 175.782 176.300 -0.670 0.000 0.913 211 R CA 0.348 56.173 56.100 -0.457 0.000 1.104 211 R CB 0.210 30.245 30.300 -0.441 0.000 0.901 211 R HN 0.183 nan 8.270 nan 0.000 0.407 212 R N 4.266 124.406 120.500 -0.599 0.000 2.428 212 R HA 0.299 4.640 4.340 0.002 0.000 0.294 212 R C -1.126 174.798 176.300 -0.626 0.000 1.000 212 R CA -0.391 55.415 56.100 -0.490 0.000 0.960 212 R CB 0.705 30.903 30.300 -0.169 0.000 1.076 212 R HN 0.381 nan 8.270 nan 0.000 0.475 213 F N 0.633 120.623 119.950 0.067 0.000 2.556 213 F HA 0.507 5.035 4.527 0.002 0.000 0.327 213 F C 0.062 175.921 175.800 0.099 0.000 1.059 213 F CA -0.699 57.341 58.000 0.066 0.000 0.953 213 F CB 2.487 41.499 39.000 0.021 0.000 1.227 213 F HN 0.447 nan 8.300 nan 0.000 0.478 214 T N -0.556 114.186 114.554 0.314 0.000 2.903 214 T HA 0.504 4.855 4.350 0.002 0.000 0.299 214 T C -3.097 171.744 174.700 0.235 0.000 1.093 214 T CA -2.116 60.116 62.100 0.219 0.000 1.002 214 T CB 1.926 70.891 68.868 0.161 0.000 1.127 214 T HN 0.279 nan 8.240 nan 0.000 0.488 215 P HA 0.220 nan 4.420 nan 0.000 0.271 215 P C -0.629 176.835 177.300 0.274 0.000 1.220 215 P CA -0.126 63.103 63.100 0.217 0.000 0.768 215 P CB 0.673 32.433 31.700 0.099 0.000 0.848 216 E N 3.310 123.754 120.200 0.407 0.000 2.282 216 E HA 0.189 4.540 4.350 0.002 0.000 0.247 216 E C 0.219 176.850 176.600 0.051 0.000 1.113 216 E CA -0.698 55.741 56.400 0.065 0.000 1.095 216 E CB 0.184 29.755 29.700 -0.216 0.000 1.328 216 E HN 0.369 nan 8.360 nan 0.000 0.463 217 I N 1.864 122.488 120.570 0.090 0.000 2.752 217 I HA 0.142 4.313 4.170 0.002 0.000 0.287 217 I C 0.509 176.647 176.117 0.036 0.000 1.188 217 I CA 0.407 61.751 61.300 0.073 0.000 1.427 217 I CB 0.058 38.104 38.000 0.078 0.000 1.365 217 I HN 0.323 nan 8.210 nan 0.000 0.585 218 A N 4.751 127.590 122.820 0.031 0.000 2.580 218 A HA 0.625 4.946 4.320 0.002 0.000 0.301 218 A C -0.530 177.066 177.584 0.020 0.000 1.054 218 A CA -0.535 51.513 52.037 0.017 0.000 0.751 218 A CB 0.503 19.501 19.000 -0.003 0.000 1.275 218 A HN 0.939 nan 8.150 nan 0.000 0.403 219 A N 2.611 125.443 122.820 0.020 0.000 2.484 219 A HA 0.598 4.919 4.320 0.002 0.000 0.268 219 A C 0.623 178.215 177.584 0.014 0.000 1.114 219 A CA 0.576 52.626 52.037 0.021 0.000 0.780 219 A CB -0.295 18.717 19.000 0.020 0.000 1.061 219 A HN 1.375 nan 8.150 nan 0.000 0.505 220 R N 3.011 123.520 120.500 0.015 0.000 2.808 220 R HA 0.737 5.078 4.340 0.002 0.000 0.272 220 R C -3.016 173.290 176.300 0.009 0.000 0.995 220 R CA -1.757 54.347 56.100 0.008 0.000 0.917 220 R CB 0.917 31.217 30.300 0.001 0.000 1.217 220 R HN 0.444 nan 8.270 nan 0.000 0.471 221 P HA 0.044 nan 4.420 nan 0.000 0.269 221 P C -1.052 176.248 177.300 -0.000 0.000 1.215 221 P CA -0.189 62.913 63.100 0.003 0.000 0.780 221 P CB 0.639 32.339 31.700 0.001 0.000 0.898 222 K N 1.019 121.420 120.400 0.001 0.000 2.276 222 K HA 0.396 4.717 4.320 0.002 0.000 0.283 222 K C -0.335 176.254 176.600 -0.018 0.000 1.044 222 K CA -0.751 55.532 56.287 -0.006 0.000 0.944 222 K CB 0.913 33.416 32.500 0.005 0.000 1.012 222 K HN 0.207 nan 8.250 nan 0.000 0.472 223 V N 3.915 123.804 119.914 -0.042 0.000 2.555 223 V HA 0.217 4.338 4.120 0.002 0.000 0.302 223 V C 0.527 176.587 176.094 -0.057 0.000 1.038 223 V CA -1.022 61.252 62.300 -0.045 0.000 0.887 223 V CB 1.287 33.079 31.823 -0.052 0.000 0.991 223 V HN 0.913 nan 8.190 nan 0.000 0.434 224 R N 3.399 123.880 120.500 -0.031 0.000 3.013 224 R HA -0.249 4.092 4.340 0.002 0.000 0.232 224 R C 0.703 176.990 176.300 -0.022 0.000 0.854 224 R CA 1.138 57.226 56.100 -0.021 0.000 0.580 224 R CB -2.022 28.267 30.300 -0.018 0.000 1.030 224 R HN 1.740 nan 8.270 nan 0.000 0.489 225 G N -0.711 108.081 108.800 -0.014 0.000 3.405 225 G HA2 -0.296 3.665 3.960 0.002 0.000 0.246 225 G HA3 -0.296 3.665 3.960 0.002 0.000 0.246 225 G C -0.558 174.342 174.900 -0.001 0.000 1.852 225 G CA -0.019 45.083 45.100 0.004 0.000 1.510 225 G HN 0.449 nan 8.290 nan 0.000 0.570 226 Q N 1.237 121.019 119.800 -0.030 0.000 2.392 226 Q HA 0.599 4.940 4.340 0.002 0.000 0.262 226 Q C 1.168 177.148 176.000 -0.033 0.000 1.003 226 Q CA 0.616 56.410 55.803 -0.016 0.000 0.888 226 Q CB 1.165 29.856 28.738 -0.078 0.000 1.260 226 Q HN 1.165 nan 8.270 nan 0.000 0.435 227 A N 2.066 124.909 122.820 0.039 0.000 2.267 227 A HA 0.291 4.612 4.320 0.002 0.000 0.213 227 A C 0.980 178.599 177.584 0.058 0.000 1.192 227 A CA 0.531 52.589 52.037 0.034 0.000 0.851 227 A CB 0.080 19.110 19.000 0.049 0.000 0.881 227 A HN 0.650 nan 8.150 nan 0.000 0.494 228 G N -0.579 108.301 108.800 0.132 0.000 2.562 228 G HA2 0.522 4.483 3.960 0.002 0.000 0.275 228 G HA3 0.522 4.483 3.960 0.002 0.000 0.275 228 G C -0.371 174.617 174.900 0.147 0.000 1.196 228 G CA -0.374 44.842 45.100 0.193 0.000 0.908 228 G HN 0.246 nan 8.290 nan 0.000 0.524 229 R N -1.210 119.364 120.500 0.123 0.000 2.808 229 R HA 0.661 5.002 4.340 0.002 0.000 0.272 229 R C -0.667 175.722 176.300 0.149 0.000 0.995 229 R CA -0.657 55.541 56.100 0.164 0.000 0.917 229 R CB 2.010 32.344 30.300 0.057 0.000 1.217 229 R HN 0.475 nan 8.270 nan 0.000 0.471 230 M N 2.128 121.791 119.600 0.105 0.000 2.124 230 M HA 0.430 4.912 4.480 0.002 0.000 0.280 230 M C -1.166 174.722 176.300 -0.687 0.000 0.954 230 M CA -0.777 54.363 55.300 -0.266 0.000 0.958 230 M CB 1.828 34.253 32.600 -0.292 0.000 1.611 230 M HN 0.366 nan 8.290 nan 0.000 0.449 231 N N 2.843 121.236 118.700 -0.511 0.000 2.444 231 N HA 0.332 5.073 4.740 0.002 0.000 0.271 231 N C -1.601 173.336 175.510 -0.955 0.000 1.069 231 N CA 0.106 52.790 53.050 -0.609 0.000 0.965 231 N CB 0.660 38.983 38.487 -0.273 0.000 1.092 231 N HN 0.401 nan 8.380 nan 0.000 0.476 232 Y N 1.813 121.688 120.300 -0.709 0.000 2.330 232 Y HA 0.368 4.919 4.550 0.003 0.000 0.336 232 Y C -0.179 175.069 175.900 -1.088 0.000 1.036 232 Y CA -0.591 56.971 58.100 -0.896 0.000 1.125 232 Y CB 0.734 38.417 38.460 -1.295 0.000 1.194 232 Y HN 0.404 nan 8.280 nan 0.000 0.469 233 Y N 1.879 121.697 120.300 -0.802 0.000 2.630 233 Y HA 0.546 5.097 4.550 0.002 0.000 0.337 233 Y C -0.385 175.079 175.900 -0.727 0.000 1.051 233 Y CA -1.616 55.924 58.100 -0.932 0.000 1.121 233 Y CB 1.833 39.282 38.460 -1.685 0.000 1.299 233 Y HN 0.678 nan 8.280 nan 0.000 0.498 234 W N -0.741 120.303 121.300 -0.427 0.000 3.005 234 W HA 0.681 5.342 4.660 0.002 0.000 0.343 234 W C -2.006 174.625 176.519 0.188 0.000 1.243 234 W CA -0.988 56.333 57.345 -0.039 0.000 1.186 234 W CB 1.440 30.988 29.460 0.147 0.000 1.453 234 W HN 0.630 nan 8.180 nan 0.000 0.575 235 T N 0.859 115.726 114.554 0.522 0.000 2.893 235 T HA 0.475 4.826 4.350 0.002 0.000 0.337 235 T C -1.986 172.997 174.700 0.470 0.000 1.587 235 T CA -0.618 61.675 62.100 0.323 0.000 1.066 235 T CB 1.274 70.229 68.868 0.146 0.000 1.414 235 T HN 0.486 nan 8.240 nan 0.000 0.488 236 L N 3.883 125.348 121.223 0.403 0.000 2.262 236 L HA 0.555 4.896 4.340 0.002 0.000 0.288 236 L C -0.456 176.569 176.870 0.258 0.000 1.035 236 L CA -0.970 54.084 54.840 0.357 0.000 0.820 236 L CB 1.293 43.566 42.059 0.357 0.000 1.204 236 L HN 0.486 nan 8.230 nan 0.000 0.424 237 L N 4.392 125.762 121.223 0.245 0.000 2.278 237 L HA 0.283 4.624 4.340 0.002 0.000 0.287 237 L C 0.006 176.976 176.870 0.166 0.000 1.072 237 L CA 0.035 54.994 54.840 0.198 0.000 0.819 237 L CB 0.396 42.594 42.059 0.232 0.000 1.176 237 L HN 0.434 nan 8.230 nan 0.000 0.435 238 D N 4.276 124.753 120.400 0.129 0.000 2.382 238 D HA 0.037 4.679 4.640 0.002 0.000 0.240 238 D C -0.023 176.321 176.300 0.072 0.000 1.146 238 D CA -0.039 54.021 54.000 0.100 0.000 0.897 238 D CB 0.592 41.442 40.800 0.083 0.000 1.197 238 D HN 0.559 nan 8.370 nan 0.000 0.432 239 Q N -0.171 119.664 119.800 0.058 0.000 2.310 239 Q HA 0.186 4.527 4.340 0.002 0.000 0.315 239 Q C 1.256 177.261 176.000 0.008 0.000 1.081 239 Q CA 0.897 56.718 55.803 0.029 0.000 0.981 239 Q CB 0.327 29.079 28.738 0.024 0.000 1.184 239 Q HN 0.814 nan 8.270 nan 0.000 0.389 240 G N 2.080 110.867 108.800 -0.022 0.000 2.257 240 G HA2 -0.300 3.661 3.960 0.002 0.000 0.267 240 G HA3 -0.300 3.661 3.960 0.002 0.000 0.267 240 G C -0.009 174.870 174.900 -0.034 0.000 0.984 240 G CA 0.445 45.525 45.100 -0.034 0.000 0.626 240 G HN 0.680 nan 8.290 nan 0.000 0.540 241 D N 0.617 121.008 120.400 -0.014 0.000 2.329 241 D HA 0.619 5.261 4.640 0.002 0.000 0.246 241 D C 0.296 176.579 176.300 -0.029 0.000 1.111 241 D CA 0.469 54.468 54.000 -0.003 0.000 0.941 241 D CB 0.875 41.696 40.800 0.034 0.000 1.169 241 D HN 0.083 nan 8.370 nan 0.000 0.441 242 T N 2.057 116.603 114.554 -0.013 0.000 2.824 242 T HA 0.430 4.781 4.350 0.002 0.000 0.282 242 T C -0.104 174.616 174.700 0.033 0.000 0.993 242 T CA -0.603 61.489 62.100 -0.013 0.000 0.967 242 T CB 0.819 69.679 68.868 -0.013 0.000 0.960 242 T HN 0.324 nan 8.240 nan 0.000 0.441 243 I N 2.783 123.407 120.570 0.090 0.000 2.354 243 I HA 0.466 4.637 4.170 0.002 0.000 0.292 243 I C -0.687 175.498 176.117 0.114 0.000 0.989 243 I CA -0.283 61.049 61.300 0.053 0.000 1.188 243 I CB 1.074 39.126 38.000 0.088 0.000 1.342 243 I HN 0.538 nan 8.210 nan 0.000 0.457 244 T N 7.475 122.005 114.554 -0.039 0.000 2.792 244 T HA 0.506 4.857 4.350 0.002 0.000 0.280 244 T C -0.787 173.827 174.700 -0.143 0.000 0.990 244 T CA -0.160 61.958 62.100 0.030 0.000 0.960 244 T CB 0.696 69.573 68.868 0.014 0.000 0.939 244 T HN 0.233 nan 8.240 nan 0.000 0.439 245 F N 2.570 122.519 119.950 -0.000 0.000 2.469 245 F HA 0.543 5.070 4.527 0.002 0.000 0.332 245 F C 0.592 176.351 175.800 -0.068 0.000 1.103 245 F CA -0.916 57.036 58.000 -0.080 0.000 0.979 245 F CB 1.645 40.590 39.000 -0.092 0.000 1.137 245 F HN 0.581 nan 8.300 nan 0.000 0.463 246 E N 1.965 122.200 120.200 0.059 0.000 2.343 246 E HA 0.868 5.219 4.350 0.002 0.000 0.278 246 E C -1.977 174.531 176.600 -0.152 0.000 0.910 246 E CA -1.226 55.172 56.400 -0.003 0.000 0.757 246 E CB 2.237 31.961 29.700 0.040 0.000 1.218 246 E HN 0.730 nan 8.360 nan 0.000 0.435 247 A N 1.240 123.920 122.820 -0.233 0.000 2.605 247 A HA 0.559 4.880 4.320 0.002 0.000 0.294 247 A C -0.182 177.258 177.584 -0.241 0.000 1.062 247 A CA -0.265 51.523 52.037 -0.415 0.000 0.682 247 A CB 1.720 20.559 19.000 -0.267 0.000 1.278 247 A HN 0.797 nan 8.150 nan 0.000 0.410 248 T N -1.559 112.806 114.554 -0.316 0.000 3.174 248 T HA 0.578 4.930 4.350 0.002 0.000 0.269 248 T C 0.683 175.406 174.700 0.040 0.000 1.017 248 T CA 0.571 62.726 62.100 0.092 0.000 0.899 248 T CB -0.245 68.698 68.868 0.125 0.000 1.077 248 T HN 2.499 nan 8.240 nan 0.000 0.552 249 G N 0.925 109.606 108.800 -0.198 0.000 2.345 249 G HA2 0.279 4.240 3.960 0.002 0.000 0.310 249 G HA3 0.279 4.240 3.960 0.002 0.000 0.310 249 G C -0.328 174.085 174.900 -0.813 0.000 1.476 249 G CA -0.362 44.256 45.100 -0.803 0.000 0.978 249 G HN 0.041 nan 8.290 nan 0.000 0.656 250 N N -2.389 115.353 118.700 -1.596 0.000 2.900 250 N HA -0.190 4.551 4.740 0.002 0.000 0.240 250 N C 0.389 175.567 175.510 -0.554 0.000 0.953 250 N CA 1.367 53.731 53.050 -1.145 0.000 0.950 250 N CB -0.715 37.366 38.487 -0.676 0.000 1.102 250 N HN 1.101 nan 8.380 nan 0.000 0.593 251 L N 2.290 123.264 121.223 -0.415 0.000 2.319 251 L HA 0.361 4.702 4.340 0.002 0.000 0.280 251 L C 0.120 176.859 176.870 -0.219 0.000 1.099 251 L CA -0.058 54.629 54.840 -0.255 0.000 0.828 251 L CB 0.496 42.403 42.059 -0.254 0.000 1.150 251 L HN 0.009 nan 8.230 nan 0.000 0.442 252 I N 6.532 127.011 120.570 -0.152 0.000 2.377 252 I HA 0.309 4.480 4.170 0.002 0.000 0.282 252 I C 0.714 176.818 176.117 -0.021 0.000 1.091 252 I CA -0.389 60.850 61.300 -0.101 0.000 1.207 252 I CB 0.100 38.051 38.000 -0.081 0.000 1.429 252 I HN 0.776 nan 8.210 nan 0.000 0.491 253 A N 8.511 131.228 122.820 -0.171 0.000 2.520 253 A HA 0.358 4.679 4.320 0.002 0.000 0.235 253 A C -2.268 175.340 177.584 0.040 0.000 1.065 253 A CA -0.541 51.364 52.037 -0.219 0.000 0.764 253 A CB -0.518 18.147 19.000 -0.559 0.000 1.002 253 A HN 0.376 nan 8.150 nan 0.000 0.502 254 P HA 0.069 nan 4.420 nan 0.000 0.276 254 P C -0.079 177.382 177.300 0.268 0.000 1.230 254 P CA -0.147 63.018 63.100 0.108 0.000 0.776 254 P CB 0.586 32.226 31.700 -0.099 0.000 0.888 255 W N 4.284 125.587 121.300 0.005 0.000 3.227 255 W HA 0.245 4.907 4.660 0.003 0.000 0.246 255 W C -0.607 175.709 176.519 -0.339 0.000 1.007 255 W CA 0.818 58.154 57.345 -0.016 0.000 1.925 255 W CB -0.463 29.081 29.460 0.141 0.000 1.062 255 W HN 0.214 nan 8.180 nan 0.000 0.649 256 Y N 0.610 120.770 120.300 -0.234 0.000 2.393 256 Y HA 0.609 5.160 4.550 0.002 0.000 0.341 256 Y C 0.535 175.914 175.900 -0.868 0.000 0.988 256 Y CA -0.541 57.170 58.100 -0.648 0.000 1.078 256 Y CB 1.461 39.488 38.460 -0.721 0.000 1.203 256 Y HN -0.021 nan 8.280 nan 0.000 0.453 257 A N 2.738 124.881 122.820 -1.128 0.000 2.389 257 A HA 0.913 5.234 4.320 0.002 0.000 0.293 257 A C -1.821 174.958 177.584 -1.342 0.000 1.186 257 A CA -0.660 50.712 52.037 -1.107 0.000 0.828 257 A CB 0.936 19.361 19.000 -0.959 0.000 1.369 257 A HN 0.565 nan 8.150 nan 0.000 0.446 258 F N -0.626 119.096 119.950 -0.380 0.000 2.520 258 F HA 0.630 5.158 4.527 0.002 0.000 0.322 258 F C 0.512 176.283 175.800 -0.048 0.000 1.103 258 F CA -0.466 57.322 58.000 -0.352 0.000 0.926 258 F CB 2.310 40.892 39.000 -0.696 0.000 1.154 258 F HN 0.606 nan 8.300 nan 0.000 0.453 259 A N 4.556 127.509 122.820 0.221 0.000 2.273 259 A HA 0.756 5.077 4.320 0.002 0.000 0.320 259 A C -0.881 176.762 177.584 0.099 0.000 1.358 259 A CA -0.471 51.690 52.037 0.207 0.000 0.910 259 A CB -0.183 18.897 19.000 0.133 0.000 1.159 259 A HN 0.687 nan 8.150 nan 0.000 0.526 260 L N 0.035 121.344 121.223 0.144 0.000 2.260 260 L HA 0.724 5.065 4.340 0.002 0.000 0.265 260 L C -0.202 176.751 176.870 0.139 0.000 1.015 260 L CA -0.976 53.980 54.840 0.194 0.000 0.826 260 L CB 1.207 43.489 42.059 0.371 0.000 1.373 260 L HN 0.483 nan 8.230 nan 0.000 0.450 261 N N -0.346 118.417 118.700 0.105 0.000 2.648 261 N HA 0.337 5.079 4.740 0.002 0.000 0.261 261 N C -1.427 174.088 175.510 0.008 0.000 1.138 261 N CA -0.558 52.522 53.050 0.051 0.000 0.804 261 N CB 0.888 39.392 38.487 0.028 0.000 1.237 261 N HN 0.582 nan 8.380 nan 0.000 0.532 262 K N 0.699 121.116 120.400 0.029 0.000 2.205 262 K HA 0.344 4.665 4.320 0.002 0.000 0.279 262 K C 0.679 177.280 176.600 0.001 0.000 1.027 262 K CA -0.416 55.873 56.287 0.003 0.000 0.932 262 K CB 1.907 34.430 32.500 0.039 0.000 1.032 262 K HN 0.509 nan 8.250 nan 0.000 0.466 263 G N 0.796 109.585 108.800 -0.019 0.000 2.766 263 G HA2 -0.006 3.955 3.960 0.002 0.000 0.201 263 G HA3 -0.006 3.955 3.960 0.002 0.000 0.201 263 G C -0.053 174.843 174.900 -0.006 0.000 1.177 263 G CA 0.134 45.227 45.100 -0.011 0.000 0.773 263 G HN 0.515 nan 8.290 nan 0.000 0.648 264 S N 0.896 116.586 115.700 -0.016 0.000 2.568 264 S HA 0.541 5.012 4.470 0.002 0.000 0.293 264 S C -1.882 172.712 174.600 -0.010 0.000 1.089 264 S CA -0.658 57.536 58.200 -0.009 0.000 0.945 264 S CB 1.737 64.930 63.200 -0.012 0.000 1.077 264 S HN 0.391 nan 8.310 nan 0.000 0.485 265 D N 1.432 121.832 120.400 -0.000 0.000 2.163 265 D HA 0.603 5.245 4.640 0.002 0.000 0.248 265 D C 0.538 176.839 176.300 0.002 0.000 1.035 265 D CA -0.529 53.474 54.000 0.004 0.000 0.872 265 D CB 1.529 42.336 40.800 0.012 0.000 1.183 265 D HN 0.460 nan 8.370 nan 0.000 0.445 266 S N 1.297 117.005 115.700 0.013 0.000 4.422 266 S HA 0.872 5.343 4.470 0.002 0.000 0.210 266 S C 0.469 175.072 174.600 0.005 0.000 1.082 266 S CA -0.037 58.170 58.200 0.011 0.000 1.813 266 S CB 0.781 64.007 63.200 0.045 0.000 0.877 266 S HN 0.898 nan 8.310 nan 0.000 0.755 267 G N -0.213 108.601 108.800 0.023 0.000 2.634 267 G HA2 0.627 4.588 3.960 0.002 0.000 0.309 267 G HA3 0.627 4.588 3.960 0.002 0.000 0.309 267 G C -1.985 172.930 174.900 0.024 0.000 1.299 267 G CA -0.847 44.250 45.100 -0.005 0.000 0.798 267 G HN 0.697 nan 8.290 nan 0.000 0.490 268 I N 1.370 121.922 120.570 -0.029 0.000 2.410 268 I HA 0.339 4.510 4.170 0.002 0.000 0.286 268 I C -0.635 175.454 176.117 -0.046 0.000 1.009 268 I CA -0.669 60.612 61.300 -0.032 0.000 1.111 268 I CB 1.735 39.677 38.000 -0.097 0.000 1.262 268 I HN 0.126 nan 8.210 nan 0.000 0.443 269 I N 4.811 125.390 120.570 0.014 0.000 2.365 269 I HA 0.177 4.349 4.170 0.002 0.000 0.291 269 I C 0.617 176.708 176.117 -0.043 0.000 1.004 269 I CA 0.040 61.316 61.300 -0.040 0.000 1.311 269 I CB 1.646 39.650 38.000 0.007 0.000 1.401 269 I HN 0.493 nan 8.210 nan 0.000 0.491 270 T N 4.831 119.343 114.554 -0.069 0.000 2.842 270 T HA 0.618 4.970 4.350 0.002 0.000 0.308 270 T C -0.458 174.222 174.700 -0.034 0.000 1.041 270 T CA -0.378 61.690 62.100 -0.054 0.000 0.964 270 T CB 0.284 69.120 68.868 -0.053 0.000 0.972 270 T HN 0.807 nan 8.240 nan 0.000 0.460 271 S N 3.137 118.822 115.700 -0.024 0.000 2.567 271 S HA 0.430 4.901 4.470 0.002 0.000 0.270 271 S C -0.887 173.709 174.600 -0.007 0.000 1.152 271 S CA -0.793 57.408 58.200 0.002 0.000 0.835 271 S CB 1.538 64.746 63.200 0.013 0.000 1.115 271 S HN 0.504 nan 8.310 nan 0.000 0.459 272 D N 1.284 121.688 120.400 0.006 0.000 2.368 272 D HA 0.366 5.007 4.640 0.002 0.000 0.218 272 D C 0.876 177.174 176.300 -0.005 0.000 1.112 272 D CA 0.218 54.213 54.000 -0.008 0.000 0.834 272 D CB 0.535 41.333 40.800 -0.004 0.000 0.953 272 D HN 0.785 nan 8.370 nan 0.000 0.505 273 A N 1.858 124.684 122.820 0.010 0.000 2.445 273 A HA 0.379 4.700 4.320 0.002 0.000 0.242 273 A C -2.190 175.386 177.584 -0.013 0.000 1.075 273 A CA -0.821 51.227 52.037 0.019 0.000 0.777 273 A CB -0.015 19.010 19.000 0.042 0.000 1.013 273 A HN -0.092 nan 8.150 nan 0.000 0.493 274 P HA 0.216 nan 4.420 nan 0.000 0.269 274 P C -0.817 176.376 177.300 -0.179 0.000 1.209 274 P CA -0.086 62.932 63.100 -0.136 0.000 0.776 274 P CB 0.635 32.247 31.700 -0.147 0.000 0.876 275 V N 4.622 124.377 119.914 -0.266 0.000 2.304 275 V HA 0.189 4.311 4.120 0.002 0.000 0.269 275 V C 0.326 176.259 176.094 -0.269 0.000 1.036 275 V CA -0.219 61.968 62.300 -0.187 0.000 0.840 275 V CB -0.488 31.245 31.823 -0.151 0.000 1.036 275 V HN 0.575 nan 8.190 nan 0.000 0.466 276 H N 2.707 121.780 119.070 0.005 0.000 2.615 276 H HA 0.348 4.905 4.556 0.002 0.000 0.346 276 H C -0.057 175.276 175.328 0.008 0.000 1.200 276 H CA -0.823 55.228 56.048 0.005 0.000 1.264 276 H CB 1.526 31.296 29.762 0.013 0.000 1.699 276 H HN 0.469 nan 8.280 nan 0.000 0.567 277 N N 1.212 120.006 118.700 0.156 0.000 2.508 277 N HA 0.149 4.890 4.740 0.002 0.000 0.253 277 N C -1.145 174.408 175.510 0.072 0.000 1.145 277 N CA -0.157 52.942 53.050 0.082 0.000 0.973 277 N CB -0.539 37.983 38.487 0.057 0.000 1.305 277 N HN 0.458 nan 8.380 nan 0.000 0.506 278 c N 0.349 118.993 118.600 0.073 0.000 3.080 278 c HA 0.699 5.270 4.570 0.002 0.000 0.307 278 c C -0.241 173.882 174.090 0.055 0.000 1.311 278 c CA -1.178 55.186 56.329 0.058 0.000 1.533 278 c CB 1.464 44.013 42.510 0.066 0.000 1.970 278 c HN 0.422 nan 8.230 nan 0.000 0.467 279 D N -0.636 119.789 120.400 0.042 0.000 2.506 279 D HA 0.851 5.493 4.640 0.002 0.000 0.254 279 D C -0.466 175.854 176.300 0.035 0.000 1.089 279 D CA 0.405 54.429 54.000 0.039 0.000 1.050 279 D CB 2.202 43.018 40.800 0.028 0.000 1.221 279 D HN 1.076 nan 8.370 nan 0.000 0.589 280 T N -0.974 113.596 114.554 0.027 0.000 2.913 280 T HA 0.183 4.534 4.350 0.002 0.000 0.341 280 T C -0.465 174.235 174.700 -0.000 0.000 1.855 280 T CA -0.493 61.614 62.100 0.013 0.000 1.049 280 T CB 0.568 69.441 68.868 0.010 0.000 1.769 280 T HN 0.322 nan 8.240 nan 0.000 0.511 281 K N 0.313 120.706 120.400 -0.012 0.000 2.276 281 K HA 0.319 4.641 4.320 0.002 0.000 0.198 281 K C 0.492 177.067 176.600 -0.043 0.000 1.052 281 K CA 0.316 56.590 56.287 -0.022 0.000 0.984 281 K CB 0.501 32.990 32.500 -0.019 0.000 0.836 281 K HN 0.525 nan 8.250 nan 0.000 0.490 282 c N 2.013 120.586 118.600 -0.046 0.000 2.364 282 c HA 0.446 5.018 4.570 0.002 0.000 0.324 282 c C -1.138 172.897 174.090 -0.092 0.000 1.234 282 c CA -0.518 55.769 56.329 -0.071 0.000 1.417 282 c CB 0.666 43.148 42.510 -0.047 0.000 2.101 282 c HN 0.331 nan 8.230 nan 0.000 0.466 283 Q N 3.437 123.137 119.800 -0.166 0.000 2.377 283 Q HA 0.834 5.175 4.340 0.002 0.000 0.271 283 Q C -0.145 175.700 176.000 -0.258 0.000 1.077 283 Q CA -0.058 55.616 55.803 -0.216 0.000 0.820 283 Q CB 2.087 30.610 28.738 -0.359 0.000 1.347 283 Q HN 0.916 nan 8.270 nan 0.000 0.444 284 T N -0.693 113.719 114.554 -0.237 0.000 2.838 284 T HA 0.580 4.931 4.350 0.002 0.000 0.292 284 T C -2.236 172.283 174.700 -0.301 0.000 1.113 284 T CA -1.858 60.054 62.100 -0.313 0.000 1.008 284 T CB 1.359 70.071 68.868 -0.261 0.000 1.259 284 T HN 0.423 nan 8.240 nan 0.000 0.520 285 P HA 0.048 nan 4.420 nan 0.000 0.221 285 P C 0.966 178.249 177.300 -0.028 0.000 1.150 285 P CA 1.108 64.070 63.100 -0.231 0.000 0.800 285 P CB -0.094 31.421 31.700 -0.307 0.000 0.787 286 H N -2.202 116.766 119.070 -0.171 0.000 2.525 286 H HA 0.316 4.873 4.556 0.002 0.000 0.275 286 H C 1.096 176.149 175.328 -0.458 0.000 0.984 286 H CA 0.027 55.881 56.048 -0.323 0.000 1.264 286 H CB 0.372 29.837 29.762 -0.496 0.000 1.432 286 H HN 0.152 nan 8.280 nan 0.000 0.549 287 G N -0.235 108.433 108.800 -0.220 0.000 2.359 287 G HA2 0.318 4.279 3.960 0.002 0.000 0.293 287 G HA3 0.318 4.279 3.960 0.002 0.000 0.293 287 G C -1.490 173.392 174.900 -0.029 0.000 1.300 287 G CA -0.549 44.510 45.100 -0.069 0.000 0.888 287 G HN 0.298 nan 8.290 nan 0.000 0.541 288 A N -0.388 122.464 122.820 0.052 0.000 2.425 288 A HA 0.636 4.957 4.320 0.002 0.000 0.249 288 A C 0.143 177.775 177.584 0.080 0.000 1.084 288 A CA 0.130 52.191 52.037 0.040 0.000 0.781 288 A CB 0.114 19.146 19.000 0.053 0.000 1.019 288 A HN 0.816 nan 8.150 nan 0.000 0.490 289 I N 1.315 121.912 120.570 0.045 0.000 2.693 289 I HA 0.275 4.447 4.170 0.002 0.000 0.303 289 I C 0.121 176.263 176.117 0.041 0.000 1.025 289 I CA -0.871 60.469 61.300 0.067 0.000 1.086 289 I CB 1.877 39.911 38.000 0.056 0.000 1.268 289 I HN 0.779 nan 8.210 nan 0.000 0.440 290 N N 1.101 119.828 118.700 0.045 0.000 2.530 290 N HA 0.209 4.950 4.740 0.002 0.000 0.277 290 N C 0.251 175.768 175.510 0.012 0.000 1.168 290 N CA 0.266 53.331 53.050 0.026 0.000 0.979 290 N CB 0.912 39.415 38.487 0.027 0.000 1.141 290 N HN 0.410 nan 8.380 nan 0.000 0.459 291 S N 0.116 115.815 115.700 -0.002 0.000 2.575 291 S HA 0.075 4.546 4.470 0.002 0.000 0.237 291 S C 0.990 175.575 174.600 -0.025 0.000 0.975 291 S CA -0.288 57.901 58.200 -0.017 0.000 0.960 291 S CB 0.193 63.380 63.200 -0.021 0.000 0.822 291 S HN 0.613 nan 8.310 nan 0.000 0.472 292 T N 2.144 116.688 114.554 -0.017 0.000 2.894 292 T HA 0.225 4.576 4.350 0.002 0.000 0.258 292 T C 0.696 175.375 174.700 -0.035 0.000 1.043 292 T CA 0.607 62.694 62.100 -0.022 0.000 1.141 292 T CB 0.001 68.863 68.868 -0.009 0.000 0.873 292 T HN 0.266 nan 8.240 nan 0.000 0.449 293 L N 2.511 123.716 121.223 -0.029 0.000 2.418 293 L HA 0.234 4.575 4.340 0.002 0.000 0.265 293 L C -1.070 175.719 176.870 -0.136 0.000 1.143 293 L CA -1.933 52.882 54.840 -0.043 0.000 0.809 293 L CB 0.718 42.787 42.059 0.016 0.000 1.124 293 L HN -0.020 nan 8.230 nan 0.000 0.456 294 P HA -0.063 nan 4.420 nan 0.000 0.226 294 P C -0.313 176.379 177.300 -1.013 0.000 1.153 294 P CA 1.144 63.828 63.100 -0.692 0.000 0.777 294 P CB 0.182 31.335 31.700 -0.912 0.000 0.794 295 F N -0.666 119.282 119.950 -0.004 0.000 2.599 295 F HA 0.566 5.095 4.527 0.002 0.000 0.311 295 F C 0.235 176.034 175.800 -0.002 0.000 1.076 295 F CA -1.005 56.987 58.000 -0.012 0.000 0.937 295 F CB 1.852 40.831 39.000 -0.034 0.000 1.282 295 F HN -0.303 nan 8.300 nan 0.000 0.460 296 Q N 2.242 122.157 119.800 0.191 0.000 2.389 296 Q HA 0.351 4.692 4.340 0.002 0.000 0.277 296 Q C -1.519 174.539 176.000 0.096 0.000 1.082 296 Q CA -0.590 55.299 55.803 0.144 0.000 0.810 296 Q CB 2.324 31.153 28.738 0.151 0.000 1.374 296 Q HN 0.879 nan 8.270 nan 0.000 0.422 297 N N 2.237 121.000 118.700 0.106 0.000 2.240 297 N HA 0.048 4.790 4.740 0.002 0.000 0.240 297 N C 0.339 176.004 175.510 0.258 0.000 1.277 297 N CA 0.106 53.189 53.050 0.054 0.000 0.873 297 N CB 0.193 38.654 38.487 -0.044 0.000 1.222 297 N HN 0.250 nan 8.380 nan 0.000 0.507 298 V N -0.133 119.954 119.914 0.289 0.000 2.488 298 V HA 0.035 4.156 4.120 0.002 0.000 0.246 298 V C 0.223 176.473 176.094 0.260 0.000 1.046 298 V CA 1.469 63.943 62.300 0.291 0.000 1.053 298 V CB -0.751 31.239 31.823 0.278 0.000 0.679 298 V HN 0.615 nan 8.190 nan 0.000 0.458 299 H N -2.040 117.099 119.070 0.115 0.000 3.155 299 H HA 0.220 4.777 4.556 0.002 0.000 0.328 299 H C -2.487 172.554 175.328 -0.479 0.000 1.059 299 H CA -1.087 54.843 56.048 -0.196 0.000 1.378 299 H CB 2.373 31.936 29.762 -0.332 0.000 1.998 299 H HN -0.142 nan 8.280 nan 0.000 0.480 300 P HA -0.117 nan 4.420 nan 0.000 0.219 300 P C -0.043 177.077 177.300 -0.300 0.000 1.146 300 P CA 1.002 63.492 63.100 -1.016 0.000 0.808 300 P CB 0.315 31.489 31.700 -0.876 0.000 0.779 301 I N 0.513 121.024 120.570 -0.098 0.000 2.297 301 I HA 0.197 4.368 4.170 0.002 0.000 0.291 301 I C 0.746 176.640 176.117 -0.371 0.000 1.033 301 I CA 0.010 61.159 61.300 -0.251 0.000 1.253 301 I CB 0.165 37.995 38.000 -0.284 0.000 1.396 301 I HN -0.018 nan 8.210 nan 0.000 0.476 302 T N 4.709 119.120 114.554 -0.237 0.000 2.865 302 T HA 0.822 5.173 4.350 0.002 0.000 0.294 302 T C -0.530 174.053 174.700 -0.195 0.000 1.119 302 T CA -0.755 61.209 62.100 -0.227 0.000 1.007 302 T CB 2.423 71.207 68.868 -0.139 0.000 1.225 302 T HN 0.246 nan 8.240 nan 0.000 0.515 303 I N 0.945 121.386 120.570 -0.216 0.000 2.512 303 I HA 0.654 4.825 4.170 0.002 0.000 0.287 303 I C 0.624 176.640 176.117 -0.168 0.000 1.069 303 I CA -0.262 60.919 61.300 -0.197 0.000 1.056 303 I CB 1.431 39.267 38.000 -0.272 0.000 1.229 303 I HN 1.337 nan 8.210 nan 0.000 0.429 304 G N 5.118 113.852 108.800 -0.109 0.000 2.265 304 G HA2 -0.071 3.890 3.960 0.002 0.000 0.246 304 G HA3 -0.071 3.890 3.960 0.002 0.000 0.246 304 G C -1.169 173.697 174.900 -0.057 0.000 1.299 304 G CA -0.799 44.253 45.100 -0.079 0.000 1.117 304 G HN 0.543 nan 8.290 nan 0.000 0.485 305 E N 0.243 120.415 120.200 -0.047 0.000 2.028 305 E HA 0.525 4.876 4.350 0.002 0.000 0.266 305 E C -0.336 176.241 176.600 -0.040 0.000 0.962 305 E CA -0.367 56.010 56.400 -0.039 0.000 0.784 305 E CB 0.657 30.337 29.700 -0.033 0.000 1.114 305 E HN 0.636 nan 8.360 nan 0.000 0.414 306 c N 3.491 122.068 118.600 -0.037 0.000 2.486 306 c HA 0.548 5.120 4.570 0.002 0.000 0.348 306 c C -2.206 171.869 174.090 -0.026 0.000 1.203 306 c CA -1.794 54.518 56.329 -0.027 0.000 1.911 306 c CB 0.863 43.360 42.510 -0.022 0.000 2.340 306 c HN 0.561 nan 8.230 nan 0.000 0.511 307 P HA 0.173 nan 4.420 nan 0.000 0.282 307 P C -0.693 176.620 177.300 0.021 0.000 1.274 307 P CA -0.206 62.868 63.100 -0.043 0.000 0.770 307 P CB 0.316 32.003 31.700 -0.023 0.000 0.867 308 K N 2.894 123.292 120.400 -0.003 0.000 2.476 308 K HA -0.146 4.175 4.320 0.002 0.000 0.273 308 K C 0.013 176.734 176.600 0.202 0.000 1.056 308 K CA 0.595 56.947 56.287 0.109 0.000 1.150 308 K CB -0.445 32.131 32.500 0.127 0.000 0.838 308 K HN 0.498 nan 8.250 nan 0.000 0.486 309 Y N 3.483 123.838 120.300 0.091 0.000 2.544 309 Y HA 0.147 4.698 4.550 0.002 0.000 0.330 309 Y C 0.102 176.059 175.900 0.095 0.000 1.136 309 Y CA -0.339 57.814 58.100 0.088 0.000 1.417 309 Y CB 0.472 38.965 38.460 0.056 0.000 1.229 309 Y HN 0.296 nan 8.280 nan 0.000 0.532 310 V N 3.318 122.808 119.914 -0.707 0.000 2.962 310 V HA 0.500 4.621 4.120 0.002 0.000 0.313 310 V C -0.184 175.486 176.094 -0.706 0.000 1.099 310 V CA -1.431 60.542 62.300 -0.545 0.000 0.971 310 V CB 2.120 33.781 31.823 -0.270 0.000 1.028 310 V HN 0.612 nan 8.190 nan 0.000 0.430 311 K N 1.111 121.270 120.400 -0.401 0.000 2.546 311 K HA 0.318 4.640 4.320 0.002 0.000 0.198 311 K C 0.628 177.127 176.600 -0.168 0.000 1.028 311 K CA 0.194 56.339 56.287 -0.238 0.000 1.150 311 K CB -0.255 32.184 32.500 -0.101 0.000 0.876 311 K HN 0.734 nan 8.250 nan 0.000 0.508 312 S N -0.319 115.262 115.700 -0.198 0.000 2.617 312 S HA 0.108 4.579 4.470 0.002 0.000 0.269 312 S C 1.276 175.817 174.600 -0.098 0.000 1.292 312 S CA -0.210 57.904 58.200 -0.144 0.000 1.010 312 S CB 1.286 64.378 63.200 -0.180 0.000 0.944 312 S HN 0.514 nan 8.310 nan 0.000 0.536 313 T N -1.815 112.698 114.554 -0.069 0.000 2.955 313 T HA 0.317 4.669 4.350 0.002 0.000 0.251 313 T C 0.126 174.807 174.700 -0.033 0.000 1.002 313 T CA -0.208 61.869 62.100 -0.039 0.000 0.970 313 T CB -0.004 68.847 68.868 -0.028 0.000 1.091 313 T HN 0.484 nan 8.240 nan 0.000 0.495 314 K N 0.933 121.304 120.400 -0.048 0.000 2.615 314 K HA 0.530 4.851 4.320 0.002 0.000 0.249 314 K C -1.864 174.701 176.600 -0.059 0.000 0.977 314 K CA -0.722 55.541 56.287 -0.040 0.000 0.833 314 K CB 1.504 33.985 32.500 -0.031 0.000 1.208 314 K HN 0.179 nan 8.250 nan 0.000 0.443 315 L N 4.953 126.148 121.223 -0.046 0.000 2.594 315 L HA 0.382 4.723 4.340 0.002 0.000 0.245 315 L C -0.432 176.432 176.870 -0.010 0.000 1.460 315 L CA -0.548 54.258 54.840 -0.058 0.000 0.865 315 L CB 1.104 43.104 42.059 -0.098 0.000 1.131 315 L HN 0.481 nan 8.230 nan 0.000 0.506 316 R N 2.246 122.741 120.500 -0.009 0.000 2.265 316 R HA 0.539 4.880 4.340 0.002 0.000 0.319 316 R C -0.532 175.773 176.300 0.009 0.000 1.006 316 R CA -0.339 55.766 56.100 0.008 0.000 0.880 316 R CB 1.432 31.735 30.300 0.005 0.000 1.077 316 R HN 0.344 nan 8.270 nan 0.000 0.454 317 M N 4.127 123.741 119.600 0.023 0.000 2.268 317 M HA 0.445 4.926 4.480 0.002 0.000 0.344 317 M C -0.771 175.545 176.300 0.028 0.000 1.106 317 M CA -0.435 54.880 55.300 0.024 0.000 1.010 317 M CB 1.642 34.263 32.600 0.035 0.000 1.649 317 M HN 0.787 nan 8.290 nan 0.000 0.443 318 A N 2.985 125.819 122.820 0.023 0.000 2.407 318 A HA 0.491 4.812 4.320 0.002 0.000 0.248 318 A C 0.679 178.287 177.584 0.039 0.000 1.082 318 A CA 0.205 52.260 52.037 0.030 0.000 0.785 318 A CB 0.093 19.103 19.000 0.017 0.000 1.020 318 A HN 1.003 nan 8.150 nan 0.000 0.489 319 T N -0.341 114.250 114.554 0.063 0.000 3.177 319 T HA 0.378 4.729 4.350 0.002 0.000 0.262 319 T C 1.092 175.846 174.700 0.090 0.000 0.959 319 T CA 0.634 62.771 62.100 0.062 0.000 0.996 319 T CB -0.588 68.315 68.868 0.059 0.000 1.185 319 T HN 1.072 nan 8.240 nan 0.000 0.486 320 G N 2.080 110.975 108.800 0.158 0.000 2.510 320 G HA2 0.674 4.636 3.960 0.002 0.000 0.280 320 G HA3 0.674 4.636 3.960 0.002 0.000 0.280 320 G C -0.263 174.694 174.900 0.095 0.000 1.386 320 G CA -0.903 44.323 45.100 0.210 0.000 1.047 320 G HN 0.672 nan 8.290 nan 0.000 0.527 321 L N -2.692 118.577 121.223 0.077 0.000 2.347 321 L HA 0.694 5.035 4.340 0.002 0.000 0.268 321 L C 0.567 177.418 176.870 -0.031 0.000 1.019 321 L CA -1.390 53.447 54.840 -0.005 0.000 0.806 321 L CB 0.788 42.816 42.059 -0.051 0.000 1.339 321 L HN 0.260 nan 8.230 nan 0.000 0.463 322 R N 1.171 121.623 120.500 -0.080 0.000 2.638 322 R HA 0.006 4.347 4.340 0.002 0.000 0.268 322 R C -0.539 175.742 176.300 -0.031 0.000 1.006 322 R CA 0.041 56.103 56.100 -0.064 0.000 1.088 322 R CB -0.020 30.226 30.300 -0.090 0.000 0.950 322 R HN 0.532 nan 8.270 nan 0.000 0.419 323 N N 3.549 122.235 118.700 -0.023 0.000 2.457 323 N HA 0.226 4.967 4.740 0.002 0.000 0.250 323 N C -1.098 174.413 175.510 0.002 0.000 0.982 323 N CA -0.285 52.752 53.050 -0.023 0.000 0.941 323 N CB 0.589 39.042 38.487 -0.058 0.000 1.120 323 N HN 0.439 nan 8.380 nan 0.000 0.505 324 I N 4.982 125.578 120.570 0.043 0.000 2.623 324 I HA 0.303 4.474 4.170 0.002 0.000 0.275 324 I C -1.934 174.188 176.117 0.007 0.000 1.108 324 I CA -1.406 59.922 61.300 0.046 0.000 1.120 324 I CB 1.304 39.373 38.000 0.115 0.000 1.249 324 I HN 0.338 nan 8.210 nan 0.000 0.500 325 P HA 0.376 nan 4.420 nan 0.000 0.342 325 P C -0.219 177.057 177.300 -0.041 0.000 1.384 325 P CA -0.451 62.618 63.100 -0.053 0.000 0.837 325 P CB 0.414 32.078 31.700 -0.059 0.000 2.025 326 S N -1.891 113.785 115.700 -0.041 0.000 2.862 326 S HA -0.107 4.364 4.470 0.002 0.000 0.856 326 S C -0.603 173.975 174.600 -0.037 0.000 0.886 326 S CA -0.319 57.861 58.200 -0.032 0.000 1.464 326 S CB -1.348 61.837 63.200 -0.024 0.000 1.050 326 S HN 0.452 nan 8.310 nan 0.000 0.253 327 I N 0.000 120.551 120.570 -0.032 0.000 2.984 327 I HA 0.000 4.171 4.170 0.002 0.000 0.288 327 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 327 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494