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 1rvz_1_K DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDPL LPVRSWSYIV ETPNSENGIc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKE SSWPNHNTNG VTAAcSHEGK SSFYRNLLWL DATA SEQUENCE TEKEGSYPKL KNSYVNKKGK EVLVLWGIHH PPNSKEQQNL YQNENAYVSV DATA SEQUENCE VTSNYNRRFT PEIAERPKVR DQAGRMNYYW TLLKPGDTII FEANGNLIAP DATA SEQUENCE MYAFALRRGF GSGIITSNAS MHEcNTKcQT PLGAINSSLP YQNIHPVTIG DATA SEQUENCE EcPKYVRSAK LRMVTGLRNI PAR 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 53.998 54.000 -0.003 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 6 T N 1.713 116.265 114.554 -0.004 0.000 2.916 6 T HA 0.642 4.992 4.350 0.001 0.000 0.298 6 T C -0.381 174.316 174.700 -0.005 0.000 1.031 6 T CA -0.522 61.575 62.100 -0.005 0.000 0.993 6 T CB 1.643 70.508 68.868 -0.006 0.000 1.045 6 T HN 0.341 nan 8.240 nan 0.000 0.454 7 I N 2.232 122.799 120.570 -0.004 0.000 2.474 7 I HA 0.650 4.820 4.170 0.001 0.000 0.294 7 I C -0.984 175.130 176.117 -0.005 0.000 1.005 7 I CA -0.529 60.768 61.300 -0.004 0.000 1.113 7 I CB 0.622 38.622 38.000 -0.001 0.000 1.289 7 I HN 0.709 nan 8.210 nan 0.000 0.436 8 C N 6.937 126.232 119.300 -0.008 0.000 2.561 8 C HA 0.597 5.058 4.460 0.001 0.000 0.319 8 C C -0.350 174.636 174.990 -0.007 0.000 1.198 8 C CA -0.722 58.290 59.018 -0.010 0.000 1.665 8 C CB 1.232 28.959 27.740 -0.022 0.000 2.258 8 C HN 0.510 nan 8.230 nan 0.000 0.493 9 I N 2.476 123.046 120.570 0.001 0.000 2.336 9 I HA 0.714 4.884 4.170 0.001 0.000 0.292 9 I C 0.746 176.868 176.117 0.008 0.000 0.991 9 I CA 0.788 62.097 61.300 0.014 0.000 1.227 9 I CB 1.072 39.090 38.000 0.030 0.000 1.366 9 I HN 0.928 nan 8.210 nan 0.000 0.466 10 G N 4.746 113.547 108.800 0.002 0.000 2.788 10 G HA2 0.663 4.623 3.960 0.001 0.000 0.293 10 G HA3 0.663 4.623 3.960 0.001 0.000 0.293 10 G C -1.868 173.046 174.900 0.023 0.000 1.392 10 G CA -0.543 44.517 45.100 -0.067 0.000 0.810 10 G HN 0.412 nan 8.290 nan 0.000 0.508 11 Y N -1.816 118.502 120.300 0.030 0.000 2.524 11 Y HA 0.759 5.310 4.550 0.001 0.000 0.344 11 Y C 0.144 176.089 175.900 0.074 0.000 1.012 11 Y CA -1.577 56.556 58.100 0.055 0.000 1.068 11 Y CB 0.803 39.292 38.460 0.049 0.000 1.249 11 Y HN 0.802 nan 8.280 nan 0.000 0.468 12 H N 1.274 120.462 119.070 0.197 0.000 2.929 12 H HA 0.498 5.055 4.556 0.001 0.000 0.358 12 H C -0.765 174.670 175.328 0.178 0.000 1.111 12 H CA 0.927 57.057 56.048 0.137 0.000 1.409 12 H CB 0.461 30.301 29.762 0.130 0.000 1.373 12 H HN 1.052 nan 8.280 nan 0.000 0.610 13 A N 3.447 125.902 122.820 -0.608 0.000 2.610 13 A HA 0.555 4.876 4.320 0.001 0.000 0.291 13 A C -1.121 176.187 177.584 -0.460 0.000 1.086 13 A CA -0.280 51.574 52.037 -0.305 0.000 0.677 13 A CB 1.515 20.430 19.000 -0.141 0.000 1.278 13 A HN 1.045 nan 8.150 nan 0.000 0.414 14 N N -1.194 117.408 118.700 -0.163 0.000 3.517 14 N HA 0.253 4.993 4.740 0.001 0.000 0.329 14 N C -0.408 175.075 175.510 -0.044 0.000 1.569 14 N CA -0.017 52.976 53.050 -0.094 0.000 0.852 14 N CB -0.013 38.472 38.487 -0.002 0.000 1.955 14 N HN 0.479 nan 8.380 nan 0.000 0.555 15 N N -1.574 117.107 118.700 -0.031 0.000 2.236 15 N HA 0.174 4.914 4.740 0.001 0.000 0.196 15 N C -0.392 175.103 175.510 -0.026 0.000 1.114 15 N CA -0.209 52.827 53.050 -0.025 0.000 0.859 15 N CB 0.265 38.740 38.487 -0.020 0.000 0.982 15 N HN 0.489 nan 8.380 nan 0.000 0.493 16 S N 0.272 115.949 115.700 -0.038 0.000 2.563 16 S HA 0.009 4.480 4.470 0.001 0.000 0.294 16 S C 0.960 175.544 174.600 -0.027 0.000 1.279 16 S CA 0.401 58.572 58.200 -0.049 0.000 1.069 16 S CB 0.125 63.269 63.200 -0.094 0.000 0.828 16 S HN 0.529 nan 8.310 nan 0.000 0.497 17 T N 0.920 115.460 114.554 -0.024 0.000 3.129 17 T HA 0.240 4.591 4.350 0.001 0.000 0.267 17 T C -0.218 174.476 174.700 -0.011 0.000 1.018 17 T CA -0.638 61.454 62.100 -0.014 0.000 0.903 17 T CB -0.205 68.656 68.868 -0.012 0.000 1.067 17 T HN 0.504 nan 8.240 nan 0.000 0.549 18 D N 2.911 123.302 120.400 -0.014 0.000 2.525 18 D HA 0.213 4.854 4.640 0.001 0.000 0.235 18 D C 0.105 176.404 176.300 -0.001 0.000 1.137 18 D CA 0.943 54.939 54.000 -0.007 0.000 0.868 18 D CB 1.055 41.851 40.800 -0.007 0.000 1.180 18 D HN 0.292 nan 8.370 nan 0.000 0.465 19 T N 0.393 114.947 114.554 -0.001 0.000 2.861 19 T HA 0.618 4.969 4.350 0.001 0.000 0.287 19 T C -0.759 173.941 174.700 -0.001 0.000 1.003 19 T CA -0.675 61.425 62.100 -0.000 0.000 0.977 19 T CB 0.727 69.593 68.868 -0.003 0.000 0.996 19 T HN 0.200 nan 8.240 nan 0.000 0.448 20 V N 1.440 121.354 119.914 -0.000 0.000 3.130 20 V HA 0.792 4.912 4.120 0.001 0.000 0.310 20 V C -1.283 174.807 176.094 -0.007 0.000 1.158 20 V CA -1.056 61.242 62.300 -0.003 0.000 1.029 20 V CB 2.312 34.136 31.823 0.002 0.000 1.057 20 V HN 0.771 nan 8.190 nan 0.000 0.436 21 D N 1.511 121.903 120.400 -0.012 0.000 2.228 21 D HA 0.787 5.428 4.640 0.001 0.000 0.247 21 D C 0.092 176.384 176.300 -0.014 0.000 0.995 21 D CA 0.139 54.130 54.000 -0.014 0.000 0.903 21 D CB 2.183 42.971 40.800 -0.020 0.000 1.205 21 D HN 1.126 nan 8.370 nan 0.000 0.459 22 T N -3.411 111.135 114.554 -0.014 0.000 2.831 22 T HA 0.363 4.714 4.350 0.001 0.000 0.287 22 T C 1.072 175.764 174.700 -0.015 0.000 1.070 22 T CA -0.680 61.411 62.100 -0.014 0.000 1.010 22 T CB 0.545 69.405 68.868 -0.012 0.000 1.264 22 T HN -0.034 nan 8.240 nan 0.000 0.532 23 V N 0.737 120.642 119.914 -0.014 0.000 2.427 23 V HA -0.015 4.106 4.120 0.001 0.000 0.248 23 V C 2.432 178.519 176.094 -0.013 0.000 1.051 23 V CA 1.472 63.763 62.300 -0.014 0.000 1.048 23 V CB -1.117 30.698 31.823 -0.013 0.000 0.666 23 V HN 0.721 nan 8.190 nan 0.000 0.456 24 L N -0.930 120.286 121.223 -0.012 0.000 2.307 24 L HA 0.238 4.578 4.340 0.001 0.000 0.211 24 L C 1.027 177.891 176.870 -0.010 0.000 1.099 24 L CA 0.670 55.504 54.840 -0.011 0.000 0.816 24 L CB 0.168 42.221 42.059 -0.011 0.000 0.952 24 L HN 0.373 nan 8.230 nan 0.000 0.455 25 E N 0.304 120.498 120.200 -0.011 0.000 2.321 25 E HA 0.329 4.680 4.350 0.001 0.000 0.278 25 E C -1.166 175.428 176.600 -0.010 0.000 0.902 25 E CA -0.621 55.773 56.400 -0.010 0.000 0.758 25 E CB 1.904 31.599 29.700 -0.009 0.000 1.213 25 E HN -0.036 nan 8.360 nan 0.000 0.426 26 K N 2.093 122.487 120.400 -0.010 0.000 2.106 26 K HA 0.362 4.683 4.320 0.001 0.000 0.246 26 K C -0.326 176.269 176.600 -0.008 0.000 0.987 26 K CA -0.824 55.457 56.287 -0.011 0.000 0.904 26 K CB 0.606 33.099 32.500 -0.012 0.000 1.071 26 K HN 0.524 nan 8.250 nan 0.000 0.453 27 N N 0.377 119.072 118.700 -0.009 0.000 2.669 27 N HA -0.171 4.570 4.740 0.001 0.000 0.266 27 N C -1.161 174.347 175.510 -0.004 0.000 1.024 27 N CA 0.402 53.448 53.050 -0.006 0.000 0.766 27 N CB -0.973 37.510 38.487 -0.006 0.000 0.898 27 N HN 0.179 nan 8.380 nan 0.000 0.548 28 V N 1.428 121.340 119.914 -0.003 0.000 2.383 28 V HA 0.159 4.279 4.120 0.001 0.000 0.275 28 V C 0.933 177.029 176.094 0.004 0.000 1.036 28 V CA -0.404 61.896 62.300 -0.000 0.000 0.889 28 V CB 1.757 33.579 31.823 -0.002 0.000 0.985 28 V HN 0.242 nan 8.190 nan 0.000 0.459 29 T N 5.687 120.246 114.554 0.007 0.000 2.814 29 T HA 0.433 4.784 4.350 0.001 0.000 0.297 29 T C 0.028 174.740 174.700 0.020 0.000 0.956 29 T CA -0.126 61.980 62.100 0.010 0.000 1.123 29 T CB 0.925 69.798 68.868 0.009 0.000 0.902 29 T HN 0.707 nan 8.240 nan 0.000 0.528 30 V N 0.820 120.750 119.914 0.025 0.000 3.126 30 V HA 0.684 4.805 4.120 0.001 0.000 0.314 30 V C 1.178 177.306 176.094 0.057 0.000 1.138 30 V CA -0.507 61.822 62.300 0.048 0.000 1.034 30 V CB 1.367 33.221 31.823 0.051 0.000 1.075 30 V HN 0.830 nan 8.190 nan 0.000 0.442 31 T N -1.383 113.246 114.554 0.124 0.000 2.937 31 T HA 0.154 4.505 4.350 0.001 0.000 0.260 31 T C 0.469 175.110 174.700 -0.098 0.000 1.051 31 T CA 1.289 63.464 62.100 0.126 0.000 1.141 31 T CB -0.456 68.670 68.868 0.431 0.000 0.879 31 T HN 0.887 nan 8.240 nan 0.000 0.459 32 H N 0.479 119.577 119.070 0.047 0.000 2.894 32 H HA 0.723 5.279 4.556 0.001 0.000 0.367 32 H C -0.713 174.625 175.328 0.016 0.000 1.144 32 H CA -0.636 55.428 56.048 0.026 0.000 1.180 32 H CB 2.143 31.911 29.762 0.010 0.000 1.758 32 H HN 0.426 nan 8.280 nan 0.000 0.541 33 S N 0.765 116.533 115.700 0.113 0.000 2.596 33 S HA 0.748 5.218 4.470 0.001 0.000 0.270 33 S C -1.596 173.036 174.600 0.053 0.000 1.155 33 S CA -0.848 57.392 58.200 0.068 0.000 0.827 33 S CB 1.457 64.681 63.200 0.041 0.000 1.130 33 S HN 0.354 nan 8.310 nan 0.000 0.467 34 V N 1.886 121.825 119.914 0.042 0.000 2.531 34 V HA 0.498 4.619 4.120 0.001 0.000 0.301 34 V C -0.120 175.994 176.094 0.034 0.000 1.034 34 V CA -0.804 61.517 62.300 0.036 0.000 0.865 34 V CB 1.539 33.383 31.823 0.035 0.000 0.995 34 V HN 1.003 nan 8.190 nan 0.000 0.424 35 N N 3.518 122.237 118.700 0.032 0.000 2.488 35 N HA 0.367 5.108 4.740 0.001 0.000 0.274 35 N C 0.283 175.824 175.510 0.052 0.000 1.111 35 N CA -0.484 52.587 53.050 0.035 0.000 0.974 35 N CB 0.994 39.497 38.487 0.027 0.000 1.089 35 N HN 0.678 nan 8.380 nan 0.000 0.465 36 L N 2.961 124.231 121.223 0.078 0.000 2.766 36 L HA 0.246 4.587 4.340 0.001 0.000 0.242 36 L C -0.217 176.762 176.870 0.183 0.000 1.136 36 L CA -0.120 54.800 54.840 0.134 0.000 0.933 36 L CB 0.356 42.542 42.059 0.211 0.000 1.241 36 L HN 0.512 nan 8.230 nan 0.000 0.522 37 L N 1.256 122.548 121.223 0.115 0.000 2.277 37 L HA 0.364 4.705 4.340 0.001 0.000 0.284 37 L C 0.005 176.919 176.870 0.072 0.000 1.028 37 L CA -0.323 54.579 54.840 0.103 0.000 0.835 37 L CB 0.984 43.065 42.059 0.036 0.000 1.215 37 L HN -0.101 nan 8.230 nan 0.000 0.425 38 E N 2.713 122.963 120.200 0.084 0.000 2.257 38 E HA 0.187 4.537 4.350 0.001 0.000 0.278 38 E C -0.294 176.353 176.600 0.077 0.000 1.049 38 E CA 0.123 56.564 56.400 0.069 0.000 0.876 38 E CB 0.688 30.430 29.700 0.070 0.000 1.035 38 E HN 0.603 nan 8.360 nan 0.000 0.419 39 D N 1.647 122.084 120.400 0.062 0.000 2.563 39 D HA 0.121 4.761 4.640 0.001 0.000 0.237 39 D C -0.713 175.619 176.300 0.054 0.000 1.282 39 D CA -0.404 53.638 54.000 0.070 0.000 0.816 39 D CB -0.007 40.819 40.800 0.043 0.000 1.066 39 D HN 0.098 nan 8.370 nan 0.000 0.501 40 S N 0.082 115.808 115.700 0.044 0.000 2.503 40 S HA 0.678 5.149 4.470 0.001 0.000 0.301 40 S C -0.884 173.739 174.600 0.039 0.000 1.087 40 S CA -0.755 57.432 58.200 -0.022 0.000 1.042 40 S CB 1.260 64.442 63.200 -0.030 0.000 1.043 40 S HN 0.603 nan 8.310 nan 0.000 0.489 41 H N -0.589 118.487 119.070 0.011 0.000 3.037 41 H HA 0.657 5.214 4.556 0.001 0.000 0.355 41 H C -0.796 174.526 175.328 -0.011 0.000 1.263 41 H CA -1.137 54.913 56.048 0.002 0.000 1.129 41 H CB 0.285 30.053 29.762 0.009 0.000 1.861 41 H HN 0.499 nan 8.280 nan 0.000 0.546 45 K N 0.118 120.542 120.400 0.039 0.000 2.482 45 K HA 0.703 5.023 4.320 0.001 0.000 0.257 45 K C -0.660 175.985 176.600 0.075 0.000 0.969 45 K CA -0.943 55.373 56.287 0.048 0.000 0.842 45 K CB 2.526 34.992 32.500 -0.056 0.000 1.359 45 K HN 0.033 nan 8.250 nan 0.000 0.441 46 L N 1.777 123.077 121.223 0.127 0.000 2.276 46 L HA 0.409 4.750 4.340 0.001 0.000 0.286 46 L C -0.485 176.481 176.870 0.160 0.000 1.061 46 L CA -0.723 54.201 54.840 0.140 0.000 0.807 46 L CB 0.830 42.973 42.059 0.141 0.000 1.177 46 L HN 0.661 nan 8.230 nan 0.000 0.429 47 c N 2.032 120.735 118.600 0.172 0.000 2.710 47 c HA 0.544 5.115 4.570 0.001 0.000 0.367 47 c C 1.141 175.344 174.090 0.188 0.000 1.315 47 c CA -0.802 55.614 56.329 0.145 0.000 1.764 47 c CB 2.107 44.674 42.510 0.095 0.000 2.182 47 c HN 0.850 nan 8.230 nan 0.000 0.491 48 R N 0.494 121.070 120.500 0.126 0.000 1.523 48 R HA 0.132 4.473 4.340 0.001 0.000 0.081 48 R C 0.432 176.820 176.300 0.147 0.000 0.519 48 R CA -0.309 55.864 56.100 0.121 0.000 2.012 48 R CB -0.195 30.145 30.300 0.066 0.000 0.617 48 R HN 0.548 nan 8.270 nan 0.000 0.747 49 K N 1.442 121.874 120.400 0.052 0.000 3.624 49 K HA -0.231 4.089 4.320 0.001 0.000 0.202 49 K C 0.668 177.288 176.600 0.033 0.000 0.412 49 K CA 0.778 57.086 56.287 0.036 0.000 0.862 49 K CB -1.254 31.264 32.500 0.030 0.000 0.742 49 K HN 0.851 nan 8.250 nan 0.000 0.366 50 G N 0.420 109.242 108.800 0.036 0.000 2.304 50 G HA2 -0.313 3.648 3.960 0.001 0.000 0.252 50 G HA3 -0.313 3.648 3.960 0.001 0.000 0.252 50 G C 0.300 175.217 174.900 0.027 0.000 1.014 50 G CA 0.060 45.177 45.100 0.028 0.000 0.619 50 G HN 0.431 nan 8.290 nan 0.000 0.525 51 I N 2.153 122.743 120.570 0.033 0.000 2.331 51 I HA 0.579 4.749 4.170 0.001 0.000 0.292 51 I C 0.946 177.082 176.117 0.031 0.000 0.998 51 I CA -0.337 60.976 61.300 0.023 0.000 1.267 51 I CB 1.595 39.601 38.000 0.010 0.000 1.386 51 I HN 0.331 nan 8.210 nan 0.000 0.476 52 A N 9.426 132.245 122.820 -0.000 0.000 2.371 52 A HA 0.568 4.888 4.320 0.001 0.000 0.257 52 A C -2.300 175.204 177.584 -0.134 0.000 1.089 52 A CA -1.208 50.801 52.037 -0.046 0.000 0.794 52 A CB -0.115 18.856 19.000 -0.047 0.000 1.029 52 A HN 0.462 nan 8.150 nan 0.000 0.488 53 P HA 0.282 nan 4.420 nan 0.000 0.276 53 P C -0.817 176.235 177.300 -0.413 0.000 1.252 53 P CA -0.437 62.256 63.100 -0.679 0.000 0.802 53 P CB 0.805 31.566 31.700 -1.565 0.000 1.035 54 L N 1.633 122.572 121.223 -0.474 0.000 2.260 54 L HA 0.252 4.593 4.340 0.001 0.000 0.289 54 L C -0.024 176.514 176.870 -0.554 0.000 1.057 54 L CA 0.175 54.677 54.840 -0.564 0.000 0.811 54 L CB 0.070 41.499 42.059 -1.050 0.000 1.184 54 L HN 0.229 nan 8.230 nan 0.000 0.429 55 Q N 5.704 125.255 119.800 -0.416 0.000 2.390 55 Q HA 0.267 4.607 4.340 0.001 0.000 0.249 55 Q C 0.628 176.420 176.000 -0.347 0.000 0.996 55 Q CA -0.233 55.370 55.803 -0.332 0.000 0.899 55 Q CB 1.422 30.024 28.738 -0.227 0.000 1.216 55 Q HN 0.793 nan 8.270 nan 0.000 0.465 56 L N 1.684 122.686 121.223 -0.369 0.000 2.395 56 L HA -0.012 4.328 4.340 0.001 0.000 0.218 56 L C 1.390 178.143 176.870 -0.195 0.000 1.130 56 L CA 0.650 55.290 54.840 -0.334 0.000 0.826 56 L CB -0.794 41.066 42.059 -0.331 0.000 0.941 56 L HN 1.011 nan 8.230 nan 0.000 0.451 57 G N 2.063 110.765 108.800 -0.162 0.000 2.634 57 G HA2 -0.436 3.524 3.960 0.001 0.000 0.318 57 G HA3 -0.436 3.524 3.960 0.001 0.000 0.318 57 G C 0.962 175.814 174.900 -0.080 0.000 1.207 57 G CA 0.698 45.734 45.100 -0.108 0.000 0.987 57 G HN 0.385 nan 8.290 nan 0.000 0.547 58 K N 1.185 121.550 120.400 -0.059 0.000 2.487 58 K HA 0.265 4.585 4.320 0.001 0.000 0.192 58 K C 0.616 177.196 176.600 -0.033 0.000 1.027 58 K CA 0.945 57.209 56.287 -0.039 0.000 1.054 58 K CB -0.820 31.665 32.500 -0.024 0.000 0.824 58 K HN 0.544 nan 8.250 nan 0.000 0.510 59 c N 2.000 120.572 118.600 -0.047 0.000 2.486 59 c HA 0.501 5.071 4.570 0.001 0.000 0.348 59 c C 0.071 174.138 174.090 -0.038 0.000 1.203 59 c CA -0.828 55.485 56.329 -0.027 0.000 1.911 59 c CB 1.304 43.808 42.510 -0.011 0.000 2.340 59 c HN 0.716 nan 8.230 nan 0.000 0.511 60 N N 0.063 118.763 118.700 -0.001 0.000 2.653 60 N HA 0.455 5.196 4.740 0.001 0.000 0.294 60 N C 0.666 176.227 175.510 0.084 0.000 1.305 60 N CA -0.819 52.238 53.050 0.012 0.000 0.827 60 N CB 0.180 38.685 38.487 0.029 0.000 1.415 60 N HN 0.335 nan 8.380 nan 0.000 0.546 61 I N -0.344 120.296 120.570 0.116 0.000 2.185 61 I HA -0.315 3.856 4.170 0.001 0.000 0.246 61 I C 2.200 178.411 176.117 0.157 0.000 1.088 61 I CA 2.042 63.467 61.300 0.209 0.000 1.347 61 I CB -1.929 36.098 38.000 0.044 0.000 1.041 61 I HN 0.786 nan 8.210 nan 0.000 0.415 62 A N 0.930 123.806 122.820 0.094 0.000 1.877 62 A HA -0.110 4.211 4.320 0.001 0.000 0.216 62 A C 2.547 180.134 177.584 0.005 0.000 1.186 62 A CA 1.997 54.000 52.037 -0.057 0.000 0.620 62 A CB -1.364 17.414 19.000 -0.369 0.000 0.822 62 A HN 0.442 nan 8.150 nan 0.000 0.443 63 G N -1.551 107.272 108.800 0.038 0.000 2.418 63 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 63 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 63 G C 1.367 176.352 174.900 0.143 0.000 1.158 63 G CA 1.166 46.314 45.100 0.079 0.000 0.771 63 G HN 0.698 nan 8.290 nan 0.000 0.545 64 W N 1.455 122.723 121.300 -0.053 0.000 2.354 64 W HA 0.002 4.662 4.660 0.001 0.000 0.315 64 W C 2.217 178.725 176.519 -0.019 0.000 1.206 64 W CA 1.345 58.658 57.345 -0.053 0.000 1.290 64 W CB -0.660 28.730 29.460 -0.118 0.000 1.152 64 W HN 0.133 nan 8.180 nan 0.000 0.489 65 L N 0.158 121.201 121.223 -0.300 0.000 2.156 65 L HA -0.151 4.190 4.340 0.001 0.000 0.208 65 L C 2.490 179.287 176.870 -0.121 0.000 1.095 65 L CA 0.878 55.431 54.840 -0.479 0.000 0.770 65 L CB -0.840 40.886 42.059 -0.554 0.000 0.914 65 L HN 0.043 nan 8.230 nan 0.000 0.439 66 L N -0.362 120.795 121.223 -0.110 0.000 2.240 66 L HA 0.073 4.414 4.340 0.001 0.000 0.211 66 L C 1.285 178.128 176.870 -0.045 0.000 1.106 66 L CA 0.777 55.486 54.840 -0.220 0.000 0.793 66 L CB -0.452 41.255 42.059 -0.587 0.000 0.927 66 L HN 0.493 nan 8.230 nan 0.000 0.446 67 G N 0.892 109.731 108.800 0.065 0.000 2.207 67 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 67 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 67 G C -0.013 174.972 174.900 0.142 0.000 1.053 67 G CA -0.179 44.980 45.100 0.099 0.000 0.764 67 G HN 0.327 nan 8.290 nan 0.000 0.495 68 N N 0.618 119.425 118.700 0.179 0.000 2.359 68 N HA 0.101 4.841 4.740 0.001 0.000 0.261 68 N C -0.342 175.153 175.510 -0.026 0.000 1.267 68 N CA -0.687 52.410 53.050 0.078 0.000 0.864 68 N CB 1.015 39.551 38.487 0.082 0.000 1.063 68 N HN 0.106 nan 8.380 nan 0.000 0.474 69 P HA -0.146 nan 4.420 nan 0.000 0.217 69 P C 0.604 177.794 177.300 -0.183 0.000 1.148 69 P CA 1.216 64.196 63.100 -0.200 0.000 0.834 69 P CB 0.270 31.877 31.700 -0.156 0.000 0.783 70 E N -1.626 118.553 120.200 -0.036 0.000 2.511 70 E HA -0.059 4.292 4.350 0.001 0.000 0.196 70 E C 0.252 176.860 176.600 0.012 0.000 1.066 70 E CA 0.453 56.870 56.400 0.028 0.000 0.871 70 E CB -0.889 28.835 29.700 0.040 0.000 0.863 70 E HN 0.223 nan 8.360 nan 0.000 0.520 71 c N 0.492 119.090 118.600 -0.003 0.000 2.863 71 c HA 0.275 4.846 4.570 0.001 0.000 0.284 71 c C 1.210 175.311 174.090 0.020 0.000 1.426 71 c CA -1.002 55.340 56.329 0.021 0.000 1.782 71 c CB -0.424 42.127 42.510 0.068 0.000 2.554 71 c HN 0.261 nan 8.230 nan 0.000 0.566 72 D N 3.014 123.398 120.400 -0.027 0.000 2.133 72 D HA -0.110 4.530 4.640 0.001 0.000 0.195 72 D C -0.547 175.759 176.300 0.009 0.000 0.997 72 D CA 1.691 55.672 54.000 -0.030 0.000 0.840 72 D CB -1.168 39.584 40.800 -0.081 0.000 0.947 72 D HN 0.314 nan 8.370 nan 0.000 0.452 73 P HA -0.087 nan 4.420 nan 0.000 0.220 73 P C 1.419 178.725 177.300 0.008 0.000 1.144 73 P CA 0.780 63.884 63.100 0.006 0.000 0.800 73 P CB -0.063 31.632 31.700 -0.009 0.000 0.772 74 L N -2.250 118.988 121.223 0.024 0.000 2.446 74 L HA 0.009 4.349 4.340 0.001 0.000 0.219 74 L C 2.209 179.187 176.870 0.180 0.000 1.116 74 L CA 0.283 55.150 54.840 0.045 0.000 0.844 74 L CB -0.731 41.337 42.059 0.015 0.000 0.970 74 L HN -0.050 nan 8.230 nan 0.000 0.457 75 L N 0.981 122.296 121.223 0.152 0.000 2.051 75 L HA -0.192 4.148 4.340 0.001 0.000 0.214 75 L C 0.142 177.121 176.870 0.182 0.000 1.076 75 L CA 1.648 56.581 54.840 0.154 0.000 0.758 75 L CB -1.821 40.258 42.059 0.032 0.000 0.890 75 L HN 0.348 nan 8.230 nan 0.000 0.433 76 P HA 0.006 nan 4.420 nan 0.000 0.231 76 P C 0.517 177.931 177.300 0.190 0.000 1.168 76 P CA 0.457 63.642 63.100 0.142 0.000 0.779 76 P CB 0.144 31.896 31.700 0.085 0.000 0.844 77 V N 2.245 122.279 119.914 0.200 0.000 2.540 77 V HA -0.000 4.120 4.120 0.001 0.000 0.297 77 V C 1.835 178.134 176.094 0.342 0.000 1.024 77 V CA 0.680 63.102 62.300 0.202 0.000 1.105 77 V CB 0.109 31.989 31.823 0.095 0.000 0.938 77 V HN 0.115 nan 8.190 nan 0.000 0.482 78 R N 2.240 122.905 120.500 0.275 0.000 2.316 78 R HA 0.202 4.543 4.340 0.001 0.000 0.201 78 R C 0.375 176.706 176.300 0.051 0.000 0.888 78 R CA 0.513 56.769 56.100 0.260 0.000 1.041 78 R CB 0.821 31.245 30.300 0.207 0.000 1.115 78 R HN 0.791 nan 8.270 nan 0.000 0.559 79 S N -0.520 115.219 115.700 0.064 0.000 2.579 79 S HA 0.655 5.125 4.470 0.001 0.000 0.272 79 S C -1.478 173.143 174.600 0.034 0.000 1.141 79 S CA -1.033 57.009 58.200 -0.263 0.000 0.843 79 S CB 1.666 64.730 63.200 -0.228 0.000 1.122 79 S HN 0.347 nan 8.310 nan 0.000 0.468 80 W N -0.377 120.833 121.300 -0.150 0.000 2.989 80 W HA 0.678 5.339 4.660 0.001 0.000 0.344 80 W C 0.355 176.805 176.519 -0.116 0.000 1.233 80 W CA -0.296 56.944 57.345 -0.174 0.000 1.187 80 W CB 0.407 29.711 29.460 -0.260 0.000 1.443 80 W HN 0.754 nan 8.180 nan 0.000 0.573 81 S N -0.510 115.255 115.700 0.109 0.000 2.497 81 S HA 0.355 4.825 4.470 0.001 0.000 0.221 81 S C -0.169 174.641 174.600 0.350 0.000 1.037 81 S CA 0.878 59.170 58.200 0.153 0.000 0.920 81 S CB -0.277 63.050 63.200 0.212 0.000 0.800 81 S HN 0.955 nan 8.310 nan 0.000 0.505 82 Y N -1.159 119.273 120.300 0.220 0.000 2.641 82 Y HA 0.718 5.268 4.550 0.001 0.000 0.333 82 Y C -1.542 174.372 175.900 0.024 0.000 1.174 82 Y CA -1.780 56.407 58.100 0.146 0.000 1.057 82 Y CB 0.591 39.072 38.460 0.036 0.000 1.322 82 Y HN -0.031 nan 8.280 nan 0.000 0.457 83 I N 2.826 123.387 120.570 -0.015 0.000 2.392 83 I HA 0.581 4.752 4.170 0.001 0.000 0.295 83 I C -0.889 175.130 176.117 -0.164 0.000 0.985 83 I CA -1.345 59.767 61.300 -0.313 0.000 1.221 83 I CB 1.817 39.586 38.000 -0.385 0.000 1.366 83 I HN 0.474 nan 8.210 nan 0.000 0.467 84 V N 5.744 125.500 119.914 -0.263 0.000 2.444 84 V HA 0.351 4.471 4.120 0.001 0.000 0.294 84 V C -0.205 175.782 176.094 -0.178 0.000 1.022 84 V CA -0.647 61.564 62.300 -0.148 0.000 0.850 84 V CB 1.597 33.345 31.823 -0.125 0.000 0.992 84 V HN 0.710 nan 8.190 nan 0.000 0.426 85 E N 2.018 122.143 120.200 -0.125 0.000 2.222 85 E HA 0.703 5.053 4.350 0.001 0.000 0.267 85 E C -0.341 176.210 176.600 -0.081 0.000 0.963 85 E CA -0.534 55.799 56.400 -0.112 0.000 0.837 85 E CB 2.375 32.021 29.700 -0.090 0.000 1.183 85 E HN 0.825 nan 8.360 nan 0.000 0.403 86 T N -1.914 112.598 114.554 -0.070 0.000 2.926 86 T HA 0.343 4.694 4.350 0.001 0.000 0.289 86 T C -2.266 172.411 174.700 -0.038 0.000 1.054 86 T CA -2.072 59.997 62.100 -0.052 0.000 1.015 86 T CB 1.561 70.398 68.868 -0.052 0.000 1.167 86 T HN 0.050 nan 8.240 nan 0.000 0.526 87 P HA 0.031 nan 4.420 nan 0.000 0.221 87 P C 0.399 177.688 177.300 -0.018 0.000 1.145 87 P CA 0.853 63.942 63.100 -0.019 0.000 0.795 87 P CB -0.147 31.544 31.700 -0.014 0.000 0.775 88 N N -1.899 116.787 118.700 -0.023 0.000 2.279 88 N HA 0.066 4.806 4.740 0.001 0.000 0.226 88 N C -0.388 175.107 175.510 -0.024 0.000 1.126 88 N CA 0.072 53.110 53.050 -0.020 0.000 0.846 88 N CB -0.177 38.298 38.487 -0.019 0.000 1.050 88 N HN -0.144 nan 8.380 nan 0.000 0.502 89 S N 1.367 117.050 115.700 -0.029 0.000 3.900 89 S HA 0.052 4.523 4.470 0.001 0.000 0.248 89 S C 0.881 175.469 174.600 -0.020 0.000 1.310 89 S CA -0.106 58.075 58.200 -0.032 0.000 0.915 89 S CB 0.047 63.223 63.200 -0.041 0.000 1.588 89 S HN 0.251 nan 8.310 nan 0.000 0.472 90 E N 1.998 122.188 120.200 -0.016 0.000 2.140 90 E HA -0.006 4.345 4.350 0.001 0.000 0.191 90 E C 0.033 176.627 176.600 -0.010 0.000 0.973 90 E CA 0.348 56.741 56.400 -0.011 0.000 0.829 90 E CB -0.197 29.498 29.700 -0.008 0.000 0.781 90 E HN 0.615 nan 8.360 nan 0.000 0.466 91 N N 1.496 120.193 118.700 -0.006 0.000 2.410 91 N HA 0.119 4.859 4.740 0.001 0.000 0.281 91 N C 0.369 175.881 175.510 0.004 0.000 1.241 91 N CA -0.229 52.823 53.050 0.002 0.000 0.998 91 N CB 0.671 39.162 38.487 0.008 0.000 1.376 91 N HN 0.100 nan 8.380 nan 0.000 0.490 92 G N 1.952 110.747 108.800 -0.008 0.000 3.306 92 G HA2 0.317 4.278 3.960 0.001 0.000 0.202 92 G HA3 0.317 4.278 3.960 0.001 0.000 0.202 92 G C 0.200 175.096 174.900 -0.007 0.000 1.673 92 G CA -0.579 44.501 45.100 -0.033 0.000 0.776 92 G HN 0.475 nan 8.290 nan 0.000 0.740 93 I N 0.065 120.602 120.570 -0.054 0.000 2.696 93 I HA 0.301 4.471 4.170 0.001 0.000 0.284 93 I C 1.128 177.309 176.117 0.107 0.000 1.129 93 I CA -0.747 60.554 61.300 0.001 0.000 1.410 93 I CB 1.314 39.229 38.000 -0.141 0.000 1.399 93 I HN 0.421 nan 8.210 nan 0.000 0.579 94 c N 2.425 121.139 118.600 0.189 0.000 2.820 94 c HA 0.284 4.854 4.570 0.001 0.000 0.323 94 c C 0.726 174.906 174.090 0.150 0.000 1.279 94 c CA -0.445 55.930 56.329 0.077 0.000 1.790 94 c CB -1.289 41.184 42.510 -0.062 0.000 2.328 94 c HN 0.793 nan 8.230 nan 0.000 0.579 95 Y N 4.994 125.411 120.300 0.195 0.000 2.341 95 Y HA 0.466 5.016 4.550 0.001 0.000 0.340 95 Y C -2.037 174.016 175.900 0.256 0.000 0.997 95 Y CA -2.616 55.623 58.100 0.230 0.000 1.149 95 Y CB 0.793 39.425 38.460 0.287 0.000 1.171 95 Y HN 0.149 nan 8.280 nan 0.000 0.494 96 P HA 0.212 nan 4.420 nan 0.000 0.264 96 P C -0.079 177.336 177.300 0.191 0.000 1.183 96 P CA 0.710 63.850 63.100 0.066 0.000 0.763 96 P CB 1.026 32.687 31.700 -0.064 0.000 0.807 97 G N 1.905 110.814 108.800 0.181 0.000 2.327 97 G HA2 0.165 4.126 3.960 0.001 0.000 0.291 97 G HA3 0.165 4.126 3.960 0.001 0.000 0.291 97 G C -2.118 172.867 174.900 0.141 0.000 1.290 97 G CA -0.647 44.542 45.100 0.147 0.000 0.857 97 G HN 0.435 nan 8.290 nan 0.000 0.520 98 D N -0.103 120.344 120.400 0.079 0.000 2.192 98 D HA 0.427 5.068 4.640 0.001 0.000 0.246 98 D C -1.139 175.217 176.300 0.094 0.000 1.042 98 D CA -0.071 53.976 54.000 0.077 0.000 0.847 98 D CB 2.347 43.166 40.800 0.030 0.000 1.186 98 D HN 0.232 nan 8.370 nan 0.000 0.461 99 F N 2.956 122.896 119.950 -0.016 0.000 2.334 99 F HA 0.243 4.770 4.527 0.001 0.000 0.365 99 F C 0.039 175.840 175.800 0.002 0.000 1.124 99 F CA -1.047 56.927 58.000 -0.044 0.000 1.166 99 F CB 0.252 39.107 39.000 -0.241 0.000 1.355 99 F HN 0.147 nan 8.300 nan 0.000 0.532 100 I N 5.863 126.504 120.570 0.118 0.000 2.683 100 I HA -0.091 4.079 4.170 0.001 0.000 0.286 100 I C 0.592 176.994 176.117 0.475 0.000 1.175 100 I CA 0.296 61.706 61.300 0.185 0.000 1.429 100 I CB -0.074 37.922 38.000 -0.006 0.000 1.371 100 I HN 0.574 nan 8.210 nan 0.000 0.569 101 D N 4.117 124.755 120.400 0.396 0.000 2.751 101 D HA -0.309 4.331 4.640 0.001 0.000 0.233 101 D C 0.946 177.571 176.300 0.542 0.000 1.149 101 D CA 0.645 54.916 54.000 0.451 0.000 0.682 101 D CB -1.067 40.004 40.800 0.451 0.000 1.068 101 D HN 0.683 nan 8.370 nan 0.000 0.429 102 Y N 0.940 121.367 120.300 0.211 0.000 2.128 102 Y HA -0.224 4.326 4.550 0.001 0.000 0.284 102 Y C 2.039 177.825 175.900 -0.191 0.000 1.154 102 Y CA 2.436 60.425 58.100 -0.186 0.000 1.149 102 Y CB -0.047 38.205 38.460 -0.347 0.000 0.976 102 Y HN -0.003 nan 8.280 nan 0.000 0.505 103 E N 0.257 120.357 120.200 -0.168 0.000 2.118 103 E HA -0.187 4.163 4.350 0.001 0.000 0.195 103 E C 2.101 178.592 176.600 -0.181 0.000 0.992 103 E CA 1.575 57.822 56.400 -0.254 0.000 0.804 103 E CB -0.236 29.419 29.700 -0.074 0.000 0.741 103 E HN 0.471 nan 8.360 nan 0.000 0.458 104 E N 0.004 120.202 120.200 -0.002 0.000 2.106 104 E HA -0.137 4.213 4.350 0.001 0.000 0.192 104 E C 2.042 178.598 176.600 -0.074 0.000 0.984 104 E CA 0.434 56.885 56.400 0.084 0.000 0.806 104 E CB -0.206 29.685 29.700 0.318 0.000 0.750 104 E HN 0.180 nan 8.360 nan 0.000 0.458 105 L N 1.483 122.521 121.223 -0.308 0.000 2.046 105 L HA -0.158 4.182 4.340 0.001 0.000 0.208 105 L C 2.233 178.776 176.870 -0.546 0.000 1.077 105 L CA 1.693 56.039 54.840 -0.823 0.000 0.747 105 L CB -0.325 41.056 42.059 -1.131 0.000 0.896 105 L HN -0.057 nan 8.230 nan 0.000 0.432 106 R N -0.662 119.513 120.500 -0.541 0.000 2.091 106 R HA -0.217 4.123 4.340 0.001 0.000 0.238 106 R C 2.206 178.369 176.300 -0.229 0.000 1.136 106 R CA 1.532 57.381 56.100 -0.419 0.000 0.959 106 R CB -0.351 29.645 30.300 -0.506 0.000 0.856 106 R HN 0.370 nan 8.270 nan 0.000 0.437 107 E N 0.474 120.565 120.200 -0.182 0.000 2.110 107 E HA -0.178 4.173 4.350 0.001 0.000 0.193 107 E C 1.990 178.557 176.600 -0.056 0.000 0.988 107 E CA 1.221 57.571 56.400 -0.083 0.000 0.804 107 E CB 0.103 29.780 29.700 -0.038 0.000 0.745 107 E HN 0.161 nan 8.360 nan 0.000 0.458 108 Q N -0.231 119.515 119.800 -0.090 0.000 2.050 108 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 108 Q C 2.048 178.029 176.000 -0.030 0.000 0.980 108 Q CA 0.837 56.608 55.803 -0.053 0.000 0.840 108 Q CB -0.374 28.295 28.738 -0.115 0.000 0.898 108 Q HN 0.330 nan 8.270 nan 0.000 0.424 109 L N 0.865 122.050 121.223 -0.063 0.000 2.265 109 L HA -0.083 4.258 4.340 0.001 0.000 0.215 109 L C 2.066 179.015 176.870 0.131 0.000 1.117 109 L CA 1.168 56.045 54.840 0.062 0.000 0.782 109 L CB -1.026 41.066 42.059 0.055 0.000 0.914 109 L HN 0.140 nan 8.230 nan 0.000 0.441 110 S N -0.103 115.628 115.700 0.052 0.000 2.442 110 S HA -0.097 4.373 4.470 0.001 0.000 0.236 110 S C 1.690 176.333 174.600 0.072 0.000 1.007 110 S CA 1.239 59.479 58.200 0.066 0.000 0.965 110 S CB -0.063 63.148 63.200 0.018 0.000 0.773 110 S HN 0.643 nan 8.310 nan 0.000 0.504 111 S N -0.088 115.636 115.700 0.041 0.000 2.593 111 S HA 0.317 4.787 4.470 0.001 0.000 0.236 111 S C 0.031 174.599 174.600 -0.053 0.000 0.991 111 S CA -0.537 57.649 58.200 -0.022 0.000 0.963 111 S CB 0.139 63.306 63.200 -0.056 0.000 0.865 111 S HN 0.062 nan 8.310 nan 0.000 0.488 112 V N 3.542 123.476 119.914 0.033 0.000 2.383 112 V HA 0.347 4.467 4.120 0.001 0.000 0.275 112 V C 1.304 177.258 176.094 -0.233 0.000 1.036 112 V CA 0.108 62.400 62.300 -0.013 0.000 0.889 112 V CB 1.170 33.096 31.823 0.172 0.000 0.985 112 V HN 0.633 nan 8.190 nan 0.000 0.459 113 S N 2.670 118.133 115.700 -0.395 0.000 2.486 113 S HA 0.164 4.635 4.470 0.001 0.000 0.220 113 S C 0.622 174.599 174.600 -1.038 0.000 1.011 113 S CA 0.336 58.156 58.200 -0.633 0.000 0.921 113 S CB 0.129 63.112 63.200 -0.361 0.000 0.785 113 S HN 1.084 nan 8.310 nan 0.000 0.517 114 S N 0.167 115.387 115.700 -0.800 0.000 2.633 114 S HA 0.679 5.149 4.470 0.001 0.000 0.271 114 S C -1.361 173.113 174.600 -0.210 0.000 1.112 114 S CA -1.056 56.685 58.200 -0.765 0.000 0.828 114 S CB 0.752 63.695 63.200 -0.429 0.000 1.086 114 S HN 0.892 nan 8.310 nan 0.000 0.461 115 F N -0.995 118.986 119.950 0.052 0.000 2.711 115 F HA 0.882 5.410 4.527 0.001 0.000 0.313 115 F C -1.209 174.740 175.800 0.248 0.000 1.141 115 F CA -1.220 56.897 58.000 0.195 0.000 0.941 115 F CB 0.729 39.920 39.000 0.320 0.000 1.349 115 F HN 0.924 nan 8.300 nan 0.000 0.464 116 E N 1.184 121.729 120.200 0.575 0.000 2.165 116 E HA 0.443 4.793 4.350 0.001 0.000 0.266 116 E C -1.057 175.733 176.600 0.317 0.000 0.889 116 E CA -0.946 55.700 56.400 0.410 0.000 0.756 116 E CB 2.191 32.027 29.700 0.227 0.000 1.131 116 E HN 0.800 nan 8.360 nan 0.000 0.411 117 R N 4.698 125.317 120.500 0.198 0.000 2.267 117 R HA 0.342 4.682 4.340 0.001 0.000 0.319 117 R C -1.168 175.198 176.300 0.109 0.000 1.067 117 R CA -0.308 55.697 56.100 -0.158 0.000 0.936 117 R CB 0.248 30.431 30.300 -0.194 0.000 1.006 117 R HN 0.638 nan 8.270 nan 0.000 0.452 118 F N -0.050 119.819 119.950 -0.136 0.000 2.626 118 F HA 0.419 4.947 4.527 0.001 0.000 0.311 118 F C -0.870 174.821 175.800 -0.181 0.000 1.088 118 F CA -1.329 56.646 58.000 -0.042 0.000 0.949 118 F CB 1.315 40.261 39.000 -0.089 0.000 1.322 118 F HN 0.336 nan 8.300 nan 0.000 0.461 119 E N 2.555 122.575 120.200 -0.301 0.000 2.159 119 E HA 0.119 4.470 4.350 0.001 0.000 0.272 119 E C 0.769 177.002 176.600 -0.612 0.000 1.138 119 E CA -0.019 55.930 56.400 -0.751 0.000 0.915 119 E CB 1.205 30.579 29.700 -0.542 0.000 1.028 119 E HN 0.791 nan 8.360 nan 0.000 0.423 120 I N 3.401 123.417 120.570 -0.925 0.000 2.406 120 I HA -0.073 4.097 4.170 0.001 0.000 0.249 120 I C -0.053 175.507 176.117 -0.928 0.000 1.122 120 I CA 0.972 61.632 61.300 -1.067 0.000 1.431 120 I CB 0.429 37.660 38.000 -1.283 0.000 1.087 120 I HN 0.328 nan 8.210 nan 0.000 0.424 121 F N 1.877 121.604 119.950 -0.372 0.000 2.676 121 F HA 0.422 4.950 4.527 0.001 0.000 0.371 121 F C -2.374 173.269 175.800 -0.261 0.000 1.141 121 F CA -2.213 55.616 58.000 -0.285 0.000 1.133 121 F CB 0.744 39.637 39.000 -0.178 0.000 1.376 121 F HN -0.163 nan 8.300 nan 0.000 0.491 122 P HA -0.090 nan 4.420 nan 0.000 0.260 122 P C 0.866 178.144 177.300 -0.037 0.000 1.172 122 P CA 0.359 63.393 63.100 -0.110 0.000 0.760 122 P CB 0.866 32.512 31.700 -0.090 0.000 0.773 123 K N 3.493 123.908 120.400 0.025 0.000 2.013 123 K HA -0.253 4.067 4.320 0.001 0.000 0.225 123 K C 0.487 177.161 176.600 0.122 0.000 1.056 123 K CA 1.770 58.135 56.287 0.131 0.000 0.971 123 K CB -0.113 32.456 32.500 0.116 0.000 0.731 123 K HN 0.297 nan 8.250 nan 0.000 0.450 124 E N -0.661 119.572 120.200 0.055 0.000 2.103 124 E HA 0.133 4.483 4.350 0.001 0.000 0.254 124 E C -0.944 175.646 176.600 -0.017 0.000 0.940 124 E CA 0.217 56.638 56.400 0.036 0.000 0.771 124 E CB 1.018 30.741 29.700 0.038 0.000 1.153 124 E HN 0.451 nan 8.360 nan 0.000 0.428 125 S N 0.245 115.903 115.700 -0.069 0.000 3.395 125 S HA -0.032 4.438 4.470 0.001 0.000 0.110 125 S C 1.168 175.643 174.600 -0.209 0.000 0.765 125 S CA 0.269 58.408 58.200 -0.101 0.000 1.525 125 S CB -0.623 62.531 63.200 -0.077 0.000 0.923 125 S HN 0.135 nan 8.310 nan 0.000 0.657 126 S N 0.370 115.836 115.700 -0.389 0.000 2.441 126 S HA 0.319 4.790 4.470 0.001 0.000 0.224 126 S C -0.257 173.733 174.600 -1.016 0.000 1.043 126 S CA 0.346 58.042 58.200 -0.840 0.000 0.948 126 S CB -0.191 62.248 63.200 -1.267 0.000 0.810 126 S HN 0.730 nan 8.310 nan 0.000 0.504 127 W N 1.779 123.042 121.300 -0.063 0.000 2.165 127 W HA 0.440 5.100 4.660 0.001 0.000 0.288 127 W C -2.573 173.945 176.519 -0.001 0.000 0.900 127 W CA -1.853 55.468 57.345 -0.042 0.000 1.914 127 W CB -0.040 29.367 29.460 -0.089 0.000 2.091 127 W HN 0.086 nan 8.180 nan 0.000 0.399 128 P HA -0.159 nan 4.420 nan 0.000 0.217 128 P C 0.859 178.169 177.300 0.015 0.000 1.150 128 P CA 1.578 64.699 63.100 0.036 0.000 0.832 128 P CB 0.351 32.046 31.700 -0.008 0.000 0.787 129 N N -0.886 117.813 118.700 -0.002 0.000 2.295 129 N HA 0.051 4.791 4.740 0.001 0.000 0.221 129 N C -0.079 175.125 175.510 -0.510 0.000 1.129 129 N CA 0.298 53.218 53.050 -0.216 0.000 0.836 129 N CB -0.027 38.294 38.487 -0.277 0.000 1.040 129 N HN 0.378 nan 8.380 nan 0.000 0.494 130 H N -0.420 118.607 119.070 -0.073 0.000 2.980 130 H HA 0.278 4.834 4.556 0.001 0.000 0.367 130 H C -0.439 174.838 175.328 -0.086 0.000 1.206 130 H CA -0.673 55.285 56.048 -0.150 0.000 1.126 130 H CB 1.557 31.151 29.762 -0.279 0.000 1.838 130 H HN -0.073 nan 8.280 nan 0.000 0.552 131 N N 0.828 119.538 118.700 0.016 0.000 2.529 131 N HA 0.076 4.816 4.740 0.001 0.000 0.278 131 N C 0.773 176.257 175.510 -0.043 0.000 1.146 131 N CA 0.222 53.257 53.050 -0.025 0.000 0.980 131 N CB 1.413 39.858 38.487 -0.071 0.000 1.124 131 N HN 0.712 nan 8.380 nan 0.000 0.458 132 T N -2.508 112.022 114.554 -0.038 0.000 3.170 132 T HA 0.088 4.438 4.350 0.001 0.000 0.288 132 T C 0.419 175.081 174.700 -0.064 0.000 0.992 132 T CA -0.447 61.623 62.100 -0.050 0.000 0.909 132 T CB -0.501 68.390 68.868 0.038 0.000 1.133 132 T HN 0.463 nan 8.240 nan 0.000 0.530 133 N N 1.083 119.724 118.700 -0.098 0.000 2.322 133 N HA 0.266 5.007 4.740 0.001 0.000 0.194 133 N C 1.024 176.413 175.510 -0.201 0.000 1.126 133 N CA -0.314 52.673 53.050 -0.103 0.000 0.845 133 N CB -0.173 38.268 38.487 -0.078 0.000 0.976 133 N HN 0.427 nan 8.380 nan 0.000 0.475 134 G N 0.066 108.665 108.800 -0.334 0.000 2.321 134 G HA2 0.329 4.289 3.960 0.001 0.000 0.237 134 G HA3 0.329 4.289 3.960 0.001 0.000 0.237 134 G C -0.588 174.021 174.900 -0.485 0.000 1.282 134 G CA -0.009 44.724 45.100 -0.611 0.000 0.886 134 G HN 0.158 nan 8.290 nan 0.000 0.528 135 V N 0.977 120.638 119.914 -0.422 0.000 3.181 135 V HA 0.880 5.001 4.120 0.001 0.000 0.308 135 V C -0.089 176.003 176.094 -0.003 0.000 1.214 135 V CA -0.387 61.848 62.300 -0.109 0.000 1.053 135 V CB 2.786 34.585 31.823 -0.041 0.000 1.069 135 V HN 1.088 nan 8.190 nan 0.000 0.441 136 T N 0.941 115.632 114.554 0.228 0.000 2.956 136 T HA 0.593 4.944 4.350 0.001 0.000 0.312 136 T C 0.515 175.345 174.700 0.217 0.000 1.151 136 T CA 0.368 62.644 62.100 0.293 0.000 1.024 136 T CB 1.717 70.958 68.868 0.621 0.000 1.140 136 T HN 1.084 nan 8.240 nan 0.000 0.473 137 A N 2.555 125.472 122.820 0.161 0.000 2.168 137 A HA 0.400 4.721 4.320 0.001 0.000 0.215 137 A C 2.267 179.913 177.584 0.104 0.000 1.152 137 A CA 1.507 53.608 52.037 0.106 0.000 0.716 137 A CB -0.726 18.317 19.000 0.073 0.000 0.794 137 A HN 1.133 nan 8.150 nan 0.000 0.465 138 A N -1.675 121.234 122.820 0.149 0.000 2.067 138 A HA 0.056 4.377 4.320 0.001 0.000 0.217 138 A C 1.091 178.721 177.584 0.078 0.000 1.156 138 A CA 1.153 53.250 52.037 0.100 0.000 0.683 138 A CB -0.499 18.557 19.000 0.093 0.000 0.808 138 A HN 0.537 nan 8.150 nan 0.000 0.455 139 c N 1.622 120.280 118.600 0.095 0.000 3.075 139 c HA 0.502 5.073 4.570 0.001 0.000 0.262 139 c C 0.832 174.951 174.090 0.048 0.000 1.371 139 c CA -0.769 55.555 56.329 -0.009 0.000 1.594 139 c CB -1.509 40.899 42.510 -0.170 0.000 1.849 139 c HN 0.546 nan 8.230 nan 0.000 0.475 140 S N 0.028 115.767 115.700 0.065 0.000 2.610 140 S HA 0.678 5.149 4.470 0.001 0.000 0.273 140 S C -0.909 173.774 174.600 0.139 0.000 1.274 140 S CA -0.144 58.111 58.200 0.090 0.000 1.023 140 S CB 1.332 64.572 63.200 0.065 0.000 0.962 140 S HN 0.731 nan 8.310 nan 0.000 0.523 141 H N -0.065 119.015 119.070 0.017 0.000 2.877 141 H HA 0.317 4.873 4.556 0.001 0.000 0.347 141 H C -0.761 174.576 175.328 0.015 0.000 1.042 141 H CA -0.266 55.790 56.048 0.014 0.000 1.276 141 H CB 0.780 30.552 29.762 0.017 0.000 1.681 141 H HN 0.959 nan 8.280 nan 0.000 0.521 142 E N 3.303 123.286 120.200 -0.361 0.000 2.513 142 E HA -0.224 4.127 4.350 0.001 0.000 0.257 142 E C 0.772 177.311 176.600 -0.102 0.000 1.098 142 E CA 0.792 57.034 56.400 -0.263 0.000 0.752 142 E CB -1.482 28.052 29.700 -0.276 0.000 1.324 142 E HN 1.193 nan 8.360 nan 0.000 0.403 143 G N 0.457 109.223 108.800 -0.057 0.000 2.175 143 G HA2 -0.399 3.561 3.960 0.001 0.000 0.265 143 G HA3 -0.399 3.561 3.960 0.001 0.000 0.265 143 G C 0.153 175.051 174.900 -0.002 0.000 0.979 143 G CA 1.163 46.251 45.100 -0.021 0.000 0.663 143 G HN 0.354 nan 8.290 nan 0.000 0.533 144 K N 0.382 120.788 120.400 0.010 0.000 2.316 144 K HA 0.598 4.918 4.320 0.001 0.000 0.251 144 K C 0.319 176.953 176.600 0.057 0.000 0.934 144 K CA -0.474 55.829 56.287 0.028 0.000 0.802 144 K CB 1.150 33.664 32.500 0.024 0.000 1.171 144 K HN 0.045 nan 8.250 nan 0.000 0.426 145 S N 1.389 117.121 115.700 0.053 0.000 2.552 145 S HA 0.078 4.548 4.470 0.001 0.000 0.289 145 S C -0.247 174.410 174.600 0.096 0.000 1.304 145 S CA -0.051 58.194 58.200 0.075 0.000 1.063 145 S CB 0.839 64.072 63.200 0.056 0.000 0.848 145 S HN 0.634 nan 8.310 nan 0.000 0.499 146 S N 1.275 117.056 115.700 0.135 0.000 2.973 146 S HA 0.869 5.339 4.470 0.001 0.000 0.317 146 S C -1.841 172.924 174.600 0.274 0.000 1.196 146 S CA -0.572 57.726 58.200 0.164 0.000 0.894 146 S CB 0.708 63.995 63.200 0.145 0.000 1.292 146 S HN 0.509 nan 8.310 nan 0.000 0.614 147 F N -0.018 119.940 119.950 0.012 0.000 2.745 147 F HA 0.606 5.134 4.527 0.001 0.000 0.316 147 F C -1.634 174.141 175.800 -0.041 0.000 1.155 147 F CA -1.188 56.803 58.000 -0.015 0.000 0.937 147 F CB 0.592 39.662 39.000 0.118 0.000 1.361 147 F HN 0.649 nan 8.300 nan 0.000 0.472 148 Y N 3.235 123.157 120.300 -0.630 0.000 2.712 148 Y HA 0.128 4.679 4.550 0.001 0.000 0.333 148 Y C 1.581 177.420 175.900 -0.101 0.000 1.225 148 Y CA 0.084 57.941 58.100 -0.405 0.000 1.499 148 Y CB 0.332 38.434 38.460 -0.596 0.000 1.288 148 Y HN 0.298 nan 8.280 nan 0.000 0.575 149 R N 1.364 121.922 120.500 0.096 0.000 2.148 149 R HA -0.056 4.284 4.340 0.001 0.000 0.223 149 R C 0.511 176.889 176.300 0.131 0.000 1.088 149 R CA 0.762 56.907 56.100 0.075 0.000 0.985 149 R CB -0.242 30.035 30.300 -0.039 0.000 0.880 149 R HN 0.657 nan 8.270 nan 0.000 0.451 150 N N 0.120 118.890 118.700 0.117 0.000 2.280 150 N HA 0.137 4.878 4.740 0.001 0.000 0.192 150 N C 0.243 175.836 175.510 0.139 0.000 1.109 150 N CA 0.220 53.358 53.050 0.147 0.000 0.855 150 N CB 0.901 39.408 38.487 0.034 0.000 0.974 150 N HN 0.114 nan 8.380 nan 0.000 0.482 151 L N 0.394 121.717 121.223 0.166 0.000 2.333 151 L HA 0.551 4.892 4.340 0.001 0.000 0.263 151 L C -0.622 176.491 176.870 0.405 0.000 1.014 151 L CA -0.735 54.227 54.840 0.203 0.000 0.820 151 L CB 2.515 44.642 42.059 0.113 0.000 1.352 151 L HN -0.229 nan 8.230 nan 0.000 0.421 152 L N 1.014 122.423 121.223 0.310 0.000 2.381 152 L HA 0.352 4.692 4.340 0.001 0.000 0.274 152 L C -1.301 175.620 176.870 0.084 0.000 0.988 152 L CA -0.383 54.587 54.840 0.217 0.000 0.824 152 L CB 2.294 44.369 42.059 0.028 0.000 1.263 152 L HN 0.593 nan 8.230 nan 0.000 0.410 153 W N 6.546 127.634 121.300 -0.353 0.000 2.507 153 W HA 0.324 4.985 4.660 0.001 0.000 0.334 153 W C -0.950 175.364 176.519 -0.342 0.000 1.165 153 W CA -0.814 56.235 57.345 -0.494 0.000 1.460 153 W CB 0.305 29.169 29.460 -0.993 0.000 1.404 153 W HN 0.316 nan 8.180 nan 0.000 0.435 154 L N 6.818 128.093 121.223 0.087 0.000 2.350 154 L HA 0.444 4.785 4.340 0.001 0.000 0.275 154 L C 0.965 177.995 176.870 0.266 0.000 1.099 154 L CA -0.038 54.778 54.840 -0.040 0.000 0.808 154 L CB 1.067 42.906 42.059 -0.368 0.000 1.149 154 L HN 0.373 nan 8.230 nan 0.000 0.442 155 T N -2.161 112.486 114.554 0.156 0.000 2.812 155 T HA 0.278 4.629 4.350 0.001 0.000 0.294 155 T C -0.563 174.283 174.700 0.244 0.000 1.159 155 T CA -0.960 61.289 62.100 0.248 0.000 1.008 155 T CB 1.866 70.671 68.868 -0.106 0.000 1.289 155 T HN 0.528 nan 8.240 nan 0.000 0.514 156 E N 1.011 121.375 120.200 0.273 0.000 2.415 156 E HA 0.085 4.436 4.350 0.001 0.000 0.262 156 E C -0.815 175.793 176.600 0.014 0.000 1.038 156 E CA 0.031 56.543 56.400 0.187 0.000 0.921 156 E CB 0.626 30.408 29.700 0.136 0.000 0.950 156 E HN 0.746 nan 8.360 nan 0.000 0.438 157 K N 3.636 124.010 120.400 -0.042 0.000 2.535 157 K HA 0.148 4.469 4.320 0.001 0.000 0.253 157 K C -0.966 175.595 176.600 -0.065 0.000 0.953 157 K CA -0.283 55.961 56.287 -0.072 0.000 0.863 157 K CB 0.439 32.873 32.500 -0.111 0.000 1.111 157 K HN 0.623 nan 8.250 nan 0.000 0.431 158 E N 2.505 122.675 120.200 -0.049 0.000 2.442 158 E HA -0.194 4.156 4.350 0.001 0.000 0.256 158 E C 0.153 176.736 176.600 -0.029 0.000 1.095 158 E CA 0.584 56.960 56.400 -0.040 0.000 0.747 158 E CB -1.566 28.107 29.700 -0.044 0.000 1.310 158 E HN 1.155 nan 8.360 nan 0.000 0.396 159 G N 0.128 108.915 108.800 -0.021 0.000 2.295 159 G HA2 -0.300 3.661 3.960 0.001 0.000 0.287 159 G HA3 -0.300 3.661 3.960 0.001 0.000 0.287 159 G C -0.111 174.795 174.900 0.011 0.000 1.055 159 G CA 0.825 45.922 45.100 -0.005 0.000 0.922 159 G HN 0.724 nan 8.290 nan 0.000 0.503 160 S N -1.205 114.505 115.700 0.017 0.000 2.563 160 S HA 0.563 5.034 4.470 0.001 0.000 0.279 160 S C -1.226 173.409 174.600 0.058 0.000 1.155 160 S CA -0.586 57.633 58.200 0.033 0.000 0.928 160 S CB 1.207 64.397 63.200 -0.016 0.000 1.107 160 S HN 1.122 nan 8.310 nan 0.000 0.462 161 Y N 5.359 125.660 120.300 0.002 0.000 2.749 161 Y HA 0.470 5.021 4.550 0.001 0.000 0.343 161 Y C -2.653 173.306 175.900 0.098 0.000 1.015 161 Y CA -1.981 56.163 58.100 0.074 0.000 1.270 161 Y CB 1.187 39.751 38.460 0.174 0.000 1.097 161 Y HN 0.459 nan 8.280 nan 0.000 0.571 162 P HA -0.005 nan 4.420 nan 0.000 0.268 162 P C -0.974 176.483 177.300 0.262 0.000 1.205 162 P CA -0.193 62.965 63.100 0.096 0.000 0.771 162 P CB 0.652 32.309 31.700 -0.072 0.000 0.858 163 K N 3.540 124.059 120.400 0.198 0.000 2.436 163 K HA 0.096 4.417 4.320 0.001 0.000 0.282 163 K C -0.266 176.427 176.600 0.156 0.000 1.044 163 K CA -0.216 56.172 56.287 0.168 0.000 1.028 163 K CB -0.394 32.181 32.500 0.126 0.000 0.919 163 K HN 0.311 nan 8.250 nan 0.000 0.474 164 L N 1.816 123.119 121.223 0.133 0.000 2.352 164 L HA 0.618 4.959 4.340 0.001 0.000 0.269 164 L C -0.771 176.154 176.870 0.091 0.000 1.034 164 L CA -0.380 54.532 54.840 0.121 0.000 0.806 164 L CB 1.419 43.510 42.059 0.054 0.000 1.244 164 L HN 0.610 nan 8.230 nan 0.000 0.447 165 K N 1.756 122.210 120.400 0.090 0.000 2.731 165 K HA 0.430 4.750 4.320 0.001 0.000 0.257 165 K C -1.641 174.990 176.600 0.052 0.000 1.032 165 K CA -0.350 55.986 56.287 0.081 0.000 0.983 165 K CB 0.703 33.247 32.500 0.073 0.000 1.248 165 K HN 0.842 nan 8.250 nan 0.000 0.484 166 N N 1.209 119.939 118.700 0.050 0.000 2.314 166 N HA 0.447 5.188 4.740 0.001 0.000 0.304 166 N C -1.297 174.346 175.510 0.222 0.000 1.073 166 N CA -0.423 52.611 53.050 -0.027 0.000 0.822 166 N CB 2.274 40.442 38.487 -0.531 0.000 1.280 166 N HN 0.439 nan 8.380 nan 0.000 0.489 167 S N 0.798 116.691 115.700 0.321 0.000 2.634 167 S HA 0.545 5.015 4.470 0.001 0.000 0.296 167 S C -1.531 173.344 174.600 0.459 0.000 1.104 167 S CA -0.543 57.884 58.200 0.379 0.000 0.920 167 S CB 1.904 65.214 63.200 0.182 0.000 1.111 167 S HN 0.551 nan 8.310 nan 0.000 0.493 168 Y N 0.850 121.259 120.300 0.182 0.000 2.362 168 Y HA 0.529 5.080 4.550 0.001 0.000 0.326 168 Y C -1.639 174.278 175.900 0.029 0.000 1.083 168 Y CA -0.753 57.348 58.100 0.000 0.000 1.073 168 Y CB 0.664 38.976 38.460 -0.247 0.000 1.211 168 Y HN 0.413 nan 8.280 nan 0.000 0.433 169 V N 5.985 125.461 119.914 -0.730 0.000 2.406 169 V HA 0.194 4.314 4.120 0.001 0.000 0.272 169 V C 0.048 175.574 176.094 -0.945 0.000 1.043 169 V CA -0.790 61.165 62.300 -0.575 0.000 0.915 169 V CB 1.073 32.715 31.823 -0.302 0.000 0.988 169 V HN 0.773 nan 8.190 nan 0.000 0.466 170 N N 4.865 123.249 118.700 -0.528 0.000 2.402 170 N HA 0.123 4.864 4.740 0.001 0.000 0.259 170 N C 0.313 175.730 175.510 -0.155 0.000 1.167 170 N CA 0.205 53.103 53.050 -0.254 0.000 0.949 170 N CB 0.356 38.872 38.487 0.049 0.000 1.212 170 N HN 0.632 nan 8.380 nan 0.000 0.493 171 K N 2.489 122.794 120.400 -0.158 0.000 2.514 171 K HA 0.190 4.510 4.320 0.001 0.000 0.207 171 K C 0.615 177.170 176.600 -0.074 0.000 1.035 171 K CA -0.298 55.928 56.287 -0.102 0.000 1.113 171 K CB 0.682 33.114 32.500 -0.114 0.000 0.846 171 K HN 0.276 nan 8.250 nan 0.000 0.491 172 K N -0.194 120.171 120.400 -0.058 0.000 2.418 172 K HA 0.041 4.362 4.320 0.001 0.000 0.195 172 K C 1.102 177.681 176.600 -0.036 0.000 1.035 172 K CA 0.724 56.961 56.287 -0.082 0.000 1.003 172 K CB 0.450 32.879 32.500 -0.118 0.000 0.793 172 K HN 0.429 nan 8.250 nan 0.000 0.494 173 G N 1.973 110.765 108.800 -0.013 0.000 2.155 173 G HA2 -0.303 3.658 3.960 0.001 0.000 0.257 173 G HA3 -0.303 3.658 3.960 0.001 0.000 0.257 173 G C -0.108 174.805 174.900 0.021 0.000 0.983 173 G CA 0.779 45.879 45.100 0.001 0.000 0.676 173 G HN 0.359 nan 8.290 nan 0.000 0.528 174 K N -0.568 119.855 120.400 0.039 0.000 2.533 174 K HA 0.443 4.763 4.320 0.001 0.000 0.272 174 K C -0.445 176.217 176.600 0.103 0.000 0.985 174 K CA -1.049 55.277 56.287 0.065 0.000 0.876 174 K CB 1.690 34.231 32.500 0.068 0.000 1.452 174 K HN 0.186 nan 8.250 nan 0.000 0.439 175 E N 0.977 121.248 120.200 0.117 0.000 2.414 175 E HA 0.121 4.471 4.350 0.001 0.000 0.263 175 E C -0.838 175.881 176.600 0.199 0.000 1.000 175 E CA -0.111 56.380 56.400 0.151 0.000 0.914 175 E CB 0.865 30.653 29.700 0.147 0.000 0.948 175 E HN 0.078 nan 8.360 nan 0.000 0.444 176 V N 4.472 124.528 119.914 0.237 0.000 2.409 176 V HA 0.140 4.261 4.120 0.001 0.000 0.291 176 V C -0.518 175.743 176.094 0.278 0.000 1.020 176 V CA -0.795 61.681 62.300 0.293 0.000 0.848 176 V CB 1.289 33.335 31.823 0.372 0.000 0.990 176 V HN 0.468 nan 8.190 nan 0.000 0.430 177 L N 7.768 129.159 121.223 0.279 0.000 2.313 177 L HA 0.564 4.905 4.340 0.001 0.000 0.282 177 L C -0.367 176.680 176.870 0.294 0.000 1.092 177 L CA 0.622 55.636 54.840 0.289 0.000 0.831 177 L CB 1.087 43.263 42.059 0.196 0.000 1.159 177 L HN 0.432 nan 8.230 nan 0.000 0.442 178 V N 6.466 126.588 119.914 0.348 0.000 2.495 178 V HA 0.547 4.668 4.120 0.001 0.000 0.298 178 V C -0.223 176.172 176.094 0.501 0.000 1.031 178 V CA -0.555 61.966 62.300 0.368 0.000 0.871 178 V CB 1.600 33.676 31.823 0.423 0.000 0.988 178 V HN 0.638 nan 8.190 nan 0.000 0.432 179 L N 4.425 125.893 121.223 0.408 0.000 2.370 179 L HA 0.870 5.210 4.340 0.001 0.000 0.266 179 L C -0.619 176.489 176.870 0.398 0.000 1.002 179 L CA -0.039 54.975 54.840 0.290 0.000 0.818 179 L CB 1.944 44.068 42.059 0.108 0.000 1.325 179 L HN 0.900 nan 8.230 nan 0.000 0.418 180 W N 0.563 121.917 121.300 0.089 0.000 2.923 180 W HA 0.891 5.551 4.660 0.000 0.000 0.373 180 W C -0.819 175.676 176.519 -0.040 0.000 1.205 180 W CA -1.033 56.324 57.345 0.020 0.000 1.180 180 W CB 1.014 30.550 29.460 0.128 0.000 1.477 180 W HN 0.668 nan 8.180 nan 0.000 0.581 181 G N 0.724 109.548 108.800 0.040 0.000 2.694 181 G HA2 0.737 4.697 3.960 0.001 0.000 0.290 181 G HA3 0.737 4.697 3.960 0.001 0.000 0.290 181 G C -2.221 172.586 174.900 -0.154 0.000 1.386 181 G CA -1.090 43.869 45.100 -0.235 0.000 0.872 181 G HN 0.512 nan 8.290 nan 0.000 0.475 182 I N 1.196 121.620 120.570 -0.244 0.000 2.447 182 I HA 0.288 4.459 4.170 0.001 0.000 0.287 182 I C -0.463 175.426 176.117 -0.380 0.000 1.023 182 I CA -0.702 60.429 61.300 -0.282 0.000 1.083 182 I CB 1.510 39.398 38.000 -0.187 0.000 1.245 182 I HN 0.599 nan 8.210 nan 0.000 0.434 183 H N 6.514 125.272 119.070 -0.520 0.000 2.487 183 H HA 0.352 4.909 4.556 0.001 0.000 0.333 183 H C -1.025 174.042 175.328 -0.435 0.000 1.114 183 H CA -0.234 55.559 56.048 -0.425 0.000 1.310 183 H CB 1.029 30.572 29.762 -0.366 0.000 1.462 183 H HN 0.498 nan 8.280 nan 0.000 0.516 184 H N 5.646 124.310 119.070 -0.676 0.000 2.786 184 H HA 0.220 4.777 4.556 0.001 0.000 0.284 184 H C -2.418 172.653 175.328 -0.428 0.000 1.104 184 H CA -1.709 54.108 56.048 -0.386 0.000 1.339 184 H CB 1.433 31.099 29.762 -0.160 0.000 1.427 184 H HN 0.507 nan 8.280 nan 0.000 0.497 185 P HA -0.021 nan 4.420 nan 0.000 0.269 185 P C -1.703 175.649 177.300 0.088 0.000 1.217 185 P CA -0.984 62.159 63.100 0.071 0.000 0.783 185 P CB 0.903 32.725 31.700 0.203 0.000 0.898 186 P HA 0.001 nan 4.420 nan 0.000 0.245 186 P C -0.511 176.833 177.300 0.073 0.000 1.203 186 P CA 0.988 64.141 63.100 0.087 0.000 0.792 186 P CB 0.367 32.123 31.700 0.093 0.000 0.997 187 N N -1.459 117.289 118.700 0.081 0.000 2.484 187 N HA 0.058 4.799 4.740 0.001 0.000 0.269 187 N C 0.571 176.123 175.510 0.069 0.000 1.237 187 N CA -0.395 52.694 53.050 0.065 0.000 0.838 187 N CB 1.023 39.542 38.487 0.053 0.000 1.593 187 N HN -0.292 nan 8.380 nan 0.000 0.485 188 S N 1.016 116.750 115.700 0.057 0.000 2.400 188 S HA -0.196 4.275 4.470 0.001 0.000 0.232 188 S C 1.402 176.031 174.600 0.048 0.000 1.025 188 S CA 0.901 59.134 58.200 0.056 0.000 0.993 188 S CB -0.376 62.851 63.200 0.044 0.000 0.808 188 S HN 0.624 nan 8.310 nan 0.000 0.478 189 K N 1.262 121.684 120.400 0.038 0.000 2.032 189 K HA -0.150 4.171 4.320 0.001 0.000 0.209 189 K C 2.445 179.056 176.600 0.020 0.000 1.048 189 K CA 1.679 57.980 56.287 0.025 0.000 0.927 189 K CB -0.260 32.252 32.500 0.020 0.000 0.712 189 K HN 0.640 nan 8.250 nan 0.000 0.441 190 E N 1.043 121.264 120.200 0.036 0.000 2.077 190 E HA -0.296 4.055 4.350 0.001 0.000 0.193 190 E C 2.201 178.810 176.600 0.016 0.000 0.989 190 E CA 1.353 57.772 56.400 0.031 0.000 0.800 190 E CB 0.072 29.824 29.700 0.087 0.000 0.746 190 E HN 0.167 nan 8.360 nan 0.000 0.452 191 Q N 0.919 120.767 119.800 0.080 0.000 2.096 191 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 191 Q C 2.030 178.069 176.000 0.064 0.000 0.982 191 Q CA 2.255 58.144 55.803 0.143 0.000 0.850 191 Q CB -0.231 28.603 28.738 0.160 0.000 0.901 191 Q HN 0.406 nan 8.270 nan 0.000 0.422 192 Q N -0.134 119.683 119.800 0.029 0.000 2.083 192 Q HA -0.132 4.209 4.340 0.001 0.000 0.198 192 Q C 1.444 177.424 176.000 -0.034 0.000 0.969 192 Q CA 1.569 57.378 55.803 0.011 0.000 0.838 192 Q CB -0.168 28.580 28.738 0.016 0.000 0.900 192 Q HN 0.839 nan 8.270 nan 0.000 0.436 193 N N -0.769 117.894 118.700 -0.063 0.000 2.515 193 N HA -0.058 4.683 4.740 0.001 0.000 0.185 193 N C 1.602 177.010 175.510 -0.171 0.000 1.109 193 N CA 0.147 53.144 53.050 -0.088 0.000 0.903 193 N CB 0.136 38.579 38.487 -0.073 0.000 0.969 193 N HN 0.253 nan 8.380 nan 0.000 0.450 194 L N -0.953 120.088 121.223 -0.303 0.000 2.286 194 L HA 0.112 4.453 4.340 0.001 0.000 0.203 194 L C 0.820 177.302 176.870 -0.646 0.000 1.068 194 L CA 0.609 55.083 54.840 -0.610 0.000 0.811 194 L CB 0.077 41.520 42.059 -1.027 0.000 0.989 194 L HN 0.145 nan 8.230 nan 0.000 0.467 195 Y N -1.602 118.684 120.300 -0.023 0.000 2.527 195 Y HA 0.157 4.708 4.550 0.001 0.000 0.247 195 Y C 1.620 177.463 175.900 -0.095 0.000 1.138 195 Y CA 0.044 58.046 58.100 -0.163 0.000 1.228 195 Y CB 0.578 38.809 38.460 -0.381 0.000 1.252 195 Y HN 0.118 nan 8.280 nan 0.000 0.531 196 Q N 0.866 120.702 119.800 0.059 0.000 2.171 196 Q HA -0.345 3.996 4.340 0.001 0.000 0.177 196 Q C -0.819 175.214 176.000 0.055 0.000 2.915 196 Q CA 1.923 57.762 55.803 0.061 0.000 0.195 196 Q CB -1.616 27.181 28.738 0.099 0.000 0.201 196 Q HN 0.576 nan 8.270 nan 0.000 0.378 197 N N 2.054 120.783 118.700 0.049 0.000 2.440 197 N HA 0.067 4.807 4.740 0.001 0.000 0.265 197 N C 0.355 175.889 175.510 0.040 0.000 1.239 197 N CA 0.865 53.937 53.050 0.037 0.000 0.909 197 N CB 0.770 39.265 38.487 0.014 0.000 1.066 197 N HN 0.372 nan 8.380 nan 0.000 0.474 198 E N 2.098 122.324 120.200 0.044 0.000 2.208 198 E HA -0.103 4.247 4.350 0.001 0.000 0.193 198 E C -0.423 176.205 176.600 0.046 0.000 0.988 198 E CA 0.702 57.130 56.400 0.047 0.000 0.828 198 E CB 0.250 29.975 29.700 0.041 0.000 0.763 198 E HN 0.494 nan 8.360 nan 0.000 0.478 199 N N 0.755 119.483 118.700 0.046 0.000 2.851 199 N HA 0.252 4.993 4.740 0.001 0.000 0.248 199 N C -1.173 174.382 175.510 0.075 0.000 1.221 199 N CA -0.062 53.022 53.050 0.056 0.000 0.847 199 N CB 1.585 40.106 38.487 0.057 0.000 1.150 199 N HN 0.049 nan 8.380 nan 0.000 0.507 200 A N 1.437 124.276 122.820 0.032 0.000 2.248 200 A HA 0.814 5.134 4.320 0.001 0.000 0.316 200 A C -0.839 176.790 177.584 0.075 0.000 1.101 200 A CA -0.348 51.678 52.037 -0.018 0.000 0.875 200 A CB 0.705 19.583 19.000 -0.204 0.000 1.207 200 A HN 0.545 nan 8.150 nan 0.000 0.504 201 Y N -3.078 117.183 120.300 -0.065 0.000 2.624 201 Y HA 0.655 5.205 4.550 0.001 0.000 0.334 201 Y C -1.479 174.413 175.900 -0.013 0.000 1.155 201 Y CA -1.362 56.723 58.100 -0.024 0.000 1.046 201 Y CB 0.770 39.226 38.460 -0.006 0.000 1.316 201 Y HN 0.471 nan 8.280 nan 0.000 0.457 202 V N 2.241 122.216 119.914 0.102 0.000 2.656 202 V HA 0.709 4.829 4.120 0.001 0.000 0.307 202 V C -0.779 175.504 176.094 0.316 0.000 1.051 202 V CA -0.525 61.807 62.300 0.053 0.000 0.893 202 V CB 1.739 33.562 31.823 -0.001 0.000 0.999 202 V HN 0.879 nan 8.190 nan 0.000 0.426 203 S N 3.525 119.337 115.700 0.187 0.000 2.532 203 S HA 0.829 5.299 4.470 0.001 0.000 0.299 203 S C -1.232 173.333 174.600 -0.058 0.000 1.105 203 S CA -0.431 57.861 58.200 0.153 0.000 1.018 203 S CB 1.599 64.908 63.200 0.182 0.000 1.021 203 S HN 0.514 nan 8.310 nan 0.000 0.483 204 V N 5.239 125.107 119.914 -0.077 0.000 2.577 204 V HA 0.770 4.890 4.120 0.001 0.000 0.303 204 V C -0.379 175.658 176.094 -0.095 0.000 1.042 204 V CA -0.600 61.466 62.300 -0.390 0.000 0.872 204 V CB 1.372 32.807 31.823 -0.647 0.000 0.998 204 V HN 0.931 nan 8.190 nan 0.000 0.423 205 V N 1.768 121.603 119.914 -0.132 0.000 3.049 205 V HA 1.041 5.161 4.120 0.001 0.000 0.309 205 V C -0.364 175.749 176.094 0.031 0.000 1.148 205 V CA 0.055 62.363 62.300 0.012 0.000 0.990 205 V CB 2.030 33.839 31.823 -0.023 0.000 1.039 205 V HN 1.003 nan 8.190 nan 0.000 0.430 206 T N -0.783 113.829 114.554 0.097 0.000 2.590 206 T HA 0.453 4.804 4.350 0.001 0.000 0.282 206 T C 0.758 175.502 174.700 0.073 0.000 0.989 206 T CA 0.244 62.398 62.100 0.089 0.000 1.091 206 T CB 1.067 70.011 68.868 0.126 0.000 1.460 206 T HN 0.719 nan 8.240 nan 0.000 0.499 207 S N 0.847 116.589 115.700 0.069 0.000 2.461 207 S HA 0.058 4.529 4.470 0.001 0.000 0.228 207 S C 1.312 175.945 174.600 0.054 0.000 1.005 207 S CA 1.034 59.264 58.200 0.050 0.000 0.942 207 S CB -0.727 62.499 63.200 0.043 0.000 0.776 207 S HN 0.841 nan 8.310 nan 0.000 0.514 208 N N -1.312 117.440 118.700 0.087 0.000 2.184 208 N HA 0.139 4.879 4.740 0.001 0.000 0.234 208 N C -0.606 174.982 175.510 0.129 0.000 1.282 208 N CA -0.394 52.707 53.050 0.086 0.000 0.877 208 N CB 0.342 38.881 38.487 0.087 0.000 1.184 208 N HN 0.260 nan 8.380 nan 0.000 0.510 209 Y N 1.337 121.639 120.300 0.003 0.000 2.442 209 Y HA 0.538 5.088 4.550 0.001 0.000 0.344 209 Y C -1.625 174.257 175.900 -0.029 0.000 0.976 209 Y CA -1.048 57.051 58.100 -0.002 0.000 1.040 209 Y CB 1.855 40.333 38.460 0.029 0.000 1.228 209 Y HN 0.065 nan 8.280 nan 0.000 0.451 210 N N 4.902 123.241 118.700 -0.601 0.000 2.699 210 N HA 0.288 5.029 4.740 0.001 0.000 0.271 210 N C -2.067 173.124 175.510 -0.530 0.000 1.216 210 N CA -0.503 52.316 53.050 -0.384 0.000 0.844 210 N CB 1.070 39.428 38.487 -0.216 0.000 1.462 210 N HN 0.884 nan 8.380 nan 0.000 0.555 211 R N 2.038 122.268 120.500 -0.450 0.000 2.651 211 R HA 0.536 4.877 4.340 0.001 0.000 0.278 211 R C -1.325 174.698 176.300 -0.461 0.000 1.010 211 R CA -0.733 55.061 56.100 -0.510 0.000 0.896 211 R CB 1.741 31.673 30.300 -0.614 0.000 1.211 211 R HN 0.486 nan 8.270 nan 0.000 0.456 212 R N 3.768 123.926 120.500 -0.570 0.000 2.562 212 R HA 0.425 4.765 4.340 0.001 0.000 0.298 212 R C -1.541 174.428 176.300 -0.552 0.000 0.961 212 R CA -0.424 55.468 56.100 -0.348 0.000 0.881 212 R CB 0.899 31.095 30.300 -0.172 0.000 1.159 212 R HN 0.380 nan 8.270 nan 0.000 0.450 213 F N 1.162 121.112 119.950 0.000 0.000 2.482 213 F HA 0.404 4.931 4.527 0.001 0.000 0.331 213 F C 0.122 175.947 175.800 0.041 0.000 1.115 213 F CA -0.654 57.346 58.000 -0.001 0.000 0.955 213 F CB 2.502 41.479 39.000 -0.039 0.000 1.136 213 F HN 0.260 nan 8.300 nan 0.000 0.452 214 T N 3.800 118.480 114.554 0.211 0.000 2.807 214 T HA 0.451 4.801 4.350 0.001 0.000 0.279 214 T C -2.687 172.129 174.700 0.193 0.000 0.993 214 T CA -1.597 60.597 62.100 0.157 0.000 0.970 214 T CB 1.735 70.663 68.868 0.100 0.000 0.950 214 T HN 0.152 nan 8.240 nan 0.000 0.441 215 P HA 0.213 nan 4.420 nan 0.000 0.268 215 P C -0.591 176.852 177.300 0.238 0.000 1.204 215 P CA -0.248 62.936 63.100 0.140 0.000 0.768 215 P CB 0.493 32.183 31.700 -0.016 0.000 0.842 216 E N 2.711 123.142 120.200 0.385 0.000 2.207 216 E HA 0.288 4.638 4.350 0.001 0.000 0.250 216 E C -0.626 176.041 176.600 0.112 0.000 0.890 216 E CA -0.674 55.806 56.400 0.133 0.000 0.749 216 E CB 0.755 30.452 29.700 -0.004 0.000 1.193 216 E HN 0.281 nan 8.360 nan 0.000 0.423 217 I N 2.813 123.439 120.570 0.092 0.000 2.371 217 I HA 0.411 4.581 4.170 0.001 0.000 0.290 217 I C 0.095 176.241 176.117 0.048 0.000 1.028 217 I CA 0.125 61.470 61.300 0.075 0.000 1.345 217 I CB 1.205 39.250 38.000 0.074 0.000 1.407 217 I HN 0.548 nan 8.210 nan 0.000 0.501 218 A N 4.845 127.691 122.820 0.043 0.000 2.590 218 A HA 0.500 4.820 4.320 0.001 0.000 0.296 218 A C -0.925 176.679 177.584 0.033 0.000 1.050 218 A CA -0.915 51.140 52.037 0.031 0.000 0.697 218 A CB 0.593 19.603 19.000 0.017 0.000 1.277 218 A HN 0.597 nan 8.150 nan 0.000 0.411 219 E N 1.048 121.266 120.200 0.030 0.000 2.414 219 E HA 0.397 4.748 4.350 0.001 0.000 0.263 219 E C -0.119 176.495 176.600 0.025 0.000 1.000 219 E CA 0.315 56.733 56.400 0.031 0.000 0.914 219 E CB 0.526 30.242 29.700 0.026 0.000 0.948 219 E HN 0.491 nan 8.360 nan 0.000 0.444 220 R N 2.793 123.309 120.500 0.027 0.000 2.774 220 R HA 0.400 4.740 4.340 0.001 0.000 0.272 220 R C -2.651 173.660 176.300 0.017 0.000 1.000 220 R CA -2.189 53.922 56.100 0.019 0.000 0.906 220 R CB 0.841 31.152 30.300 0.019 0.000 1.227 220 R HN 0.338 nan 8.270 nan 0.000 0.468 221 P HA 0.027 nan 4.420 nan 0.000 0.269 221 P C -0.916 176.387 177.300 0.005 0.000 1.209 221 P CA -0.110 62.995 63.100 0.008 0.000 0.776 221 P CB 0.531 32.235 31.700 0.006 0.000 0.876 222 K N 1.115 121.518 120.400 0.004 0.000 2.298 222 K HA 0.383 4.703 4.320 0.001 0.000 0.280 222 K C -0.730 175.862 176.600 -0.014 0.000 1.032 222 K CA -0.447 55.838 56.287 -0.004 0.000 0.958 222 K CB 0.640 33.140 32.500 0.001 0.000 0.978 222 K HN 0.160 nan 8.250 nan 0.000 0.472 223 V N 4.090 123.984 119.914 -0.033 0.000 2.531 223 V HA 0.289 4.410 4.120 0.001 0.000 0.301 223 V C 0.222 176.280 176.094 -0.060 0.000 1.034 223 V CA -0.859 61.419 62.300 -0.036 0.000 0.865 223 V CB 1.357 33.161 31.823 -0.033 0.000 0.995 223 V HN 0.853 nan 8.190 nan 0.000 0.424 224 R N 2.766 123.243 120.500 -0.039 0.000 3.416 224 R HA -0.214 4.126 4.340 0.001 0.000 0.263 224 R C 0.492 176.766 176.300 -0.043 0.000 1.053 224 R CA 0.905 56.981 56.100 -0.038 0.000 0.705 224 R CB -1.155 29.114 30.300 -0.051 0.000 1.124 224 R HN 1.061 nan 8.270 nan 0.000 0.444 225 D N -0.723 119.661 120.400 -0.027 0.000 2.945 225 D HA -0.176 4.464 4.640 0.001 0.000 0.225 225 D C -0.862 175.427 176.300 -0.019 0.000 1.158 225 D CA 1.733 55.725 54.000 -0.013 0.000 0.805 225 D CB -0.060 40.742 40.800 0.003 0.000 1.098 225 D HN 0.403 nan 8.370 nan 0.000 0.426 226 Q N -1.009 118.756 119.800 -0.059 0.000 2.337 226 Q HA 0.724 5.065 4.340 0.001 0.000 0.270 226 Q C 0.544 176.526 176.000 -0.029 0.000 1.043 226 Q CA 0.069 55.830 55.803 -0.070 0.000 0.794 226 Q CB 1.784 30.345 28.738 -0.294 0.000 1.281 226 Q HN 0.104 nan 8.270 nan 0.000 0.446 227 A N 1.856 124.698 122.820 0.036 0.000 2.169 227 A HA 0.320 4.641 4.320 0.001 0.000 0.210 227 A C 0.968 178.602 177.584 0.084 0.000 1.168 227 A CA 0.754 52.821 52.037 0.049 0.000 0.813 227 A CB 0.108 19.144 19.000 0.059 0.000 0.861 227 A HN 0.650 nan 8.150 nan 0.000 0.481 228 G N -0.317 108.577 108.800 0.156 0.000 2.634 228 G HA2 0.501 4.461 3.960 0.001 0.000 0.255 228 G HA3 0.501 4.461 3.960 0.001 0.000 0.255 228 G C -0.187 174.861 174.900 0.247 0.000 1.205 228 G CA -0.439 44.821 45.100 0.266 0.000 0.884 228 G HN 0.233 nan 8.290 nan 0.000 0.549 229 R N -0.633 120.040 120.500 0.289 0.000 2.740 229 R HA 0.492 4.833 4.340 0.001 0.000 0.273 229 R C -1.166 175.325 176.300 0.320 0.000 0.998 229 R CA -0.813 55.458 56.100 0.285 0.000 0.900 229 R CB 2.185 32.555 30.300 0.116 0.000 1.223 229 R HN 0.557 nan 8.270 nan 0.000 0.466 230 M N 1.970 121.723 119.600 0.255 0.000 2.204 230 M HA 0.375 4.855 4.480 0.001 0.000 0.293 230 M C -1.322 174.722 176.300 -0.428 0.000 0.994 230 M CA -0.634 54.598 55.300 -0.114 0.000 0.925 230 M CB 1.808 34.278 32.600 -0.217 0.000 1.577 230 M HN 0.330 nan 8.290 nan 0.000 0.439 231 N N 3.071 121.546 118.700 -0.375 0.000 2.430 231 N HA 0.452 5.192 4.740 0.001 0.000 0.292 231 N C -1.801 173.203 175.510 -0.843 0.000 1.051 231 N CA -0.082 52.703 53.050 -0.442 0.000 0.917 231 N CB 1.109 39.565 38.487 -0.053 0.000 1.164 231 N HN 0.414 nan 8.380 nan 0.000 0.484 232 Y N 1.211 121.064 120.300 -0.744 0.000 2.387 232 Y HA 0.491 5.041 4.550 0.001 0.000 0.336 232 Y C -0.375 174.756 175.900 -1.282 0.000 1.067 232 Y CA -0.637 56.879 58.100 -0.973 0.000 1.114 232 Y CB 1.001 38.708 38.460 -1.255 0.000 1.208 232 Y HN 0.401 nan 8.280 nan 0.000 0.458 233 Y N 0.970 120.817 120.300 -0.755 0.000 2.638 233 Y HA 0.577 5.128 4.550 0.001 0.000 0.339 233 Y C -0.692 174.651 175.900 -0.928 0.000 1.084 233 Y CA -1.755 55.857 58.100 -0.814 0.000 1.068 233 Y CB 2.120 39.949 38.460 -1.051 0.000 1.294 233 Y HN 0.703 nan 8.280 nan 0.000 0.480 234 W N -0.774 120.171 121.300 -0.591 0.000 3.005 234 W HA 0.737 5.397 4.660 0.001 0.000 0.343 234 W C -1.989 174.480 176.519 -0.082 0.000 1.243 234 W CA -0.989 56.168 57.345 -0.312 0.000 1.186 234 W CB 1.458 30.899 29.460 -0.033 0.000 1.453 234 W HN 0.637 nan 8.180 nan 0.000 0.575 235 T N 0.843 115.535 114.554 0.229 0.000 2.802 235 T HA 0.539 4.890 4.350 0.001 0.000 0.311 235 T C -1.842 173.025 174.700 0.279 0.000 1.405 235 T CA -0.666 61.417 62.100 -0.029 0.000 1.016 235 T CB 1.439 70.056 68.868 -0.419 0.000 1.352 235 T HN 0.452 nan 8.240 nan 0.000 0.498 236 L N 3.424 124.782 121.223 0.226 0.000 2.262 236 L HA 0.549 4.890 4.340 0.001 0.000 0.288 236 L C -0.573 176.412 176.870 0.191 0.000 1.035 236 L CA -0.972 54.025 54.840 0.261 0.000 0.820 236 L CB 1.318 43.541 42.059 0.274 0.000 1.204 236 L HN 0.454 nan 8.230 nan 0.000 0.424 237 L N 4.740 126.086 121.223 0.205 0.000 2.278 237 L HA 0.281 4.621 4.340 0.001 0.000 0.287 237 L C 0.075 177.042 176.870 0.162 0.000 1.072 237 L CA -0.099 54.851 54.840 0.183 0.000 0.819 237 L CB 0.491 42.688 42.059 0.230 0.000 1.176 237 L HN 0.366 nan 8.230 nan 0.000 0.435 238 K N 6.007 126.483 120.400 0.127 0.000 2.319 238 K HA 0.228 4.548 4.320 0.001 0.000 0.265 238 K C -2.301 174.350 176.600 0.085 0.000 1.000 238 K CA -1.040 55.308 56.287 0.102 0.000 0.943 238 K CB -0.192 32.357 32.500 0.082 0.000 0.950 238 K HN 0.442 nan 8.250 nan 0.000 0.485 239 P HA -0.041 nan 4.420 nan 0.000 0.263 239 P C 0.527 177.841 177.300 0.024 0.000 1.195 239 P CA 1.076 64.205 63.100 0.047 0.000 0.762 239 P CB 0.600 32.324 31.700 0.040 0.000 0.799 240 G N 1.902 110.701 108.800 -0.002 0.000 2.234 240 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 240 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 240 G C 0.355 175.242 174.900 -0.021 0.000 0.987 240 G CA 0.228 45.315 45.100 -0.022 0.000 0.625 240 G HN 0.599 nan 8.290 nan 0.000 0.532 241 D N 0.456 120.859 120.400 0.005 0.000 2.383 241 D HA 0.634 5.275 4.640 0.001 0.000 0.248 241 D C 0.351 176.650 176.300 -0.001 0.000 1.170 241 D CA 0.501 54.511 54.000 0.016 0.000 0.977 241 D CB 0.865 41.695 40.800 0.051 0.000 1.120 241 D HN 0.057 nan 8.370 nan 0.000 0.481 242 T N 1.305 115.868 114.554 0.016 0.000 2.829 242 T HA 0.491 4.842 4.350 0.001 0.000 0.280 242 T C -0.345 174.401 174.700 0.077 0.000 0.999 242 T CA -0.526 61.586 62.100 0.021 0.000 0.983 242 T CB 0.866 69.738 68.868 0.007 0.000 0.968 242 T HN 0.312 nan 8.240 nan 0.000 0.446 243 I N 3.461 124.117 120.570 0.143 0.000 2.404 243 I HA 0.587 4.757 4.170 0.001 0.000 0.293 243 I C -1.278 174.953 176.117 0.191 0.000 0.992 243 I CA -1.124 60.264 61.300 0.146 0.000 1.149 243 I CB 0.703 38.835 38.000 0.220 0.000 1.315 243 I HN 0.594 nan 8.210 nan 0.000 0.446 244 I N 7.482 128.080 120.570 0.048 0.000 2.389 244 I HA 0.329 4.500 4.170 0.001 0.000 0.288 244 I C -1.208 174.858 176.117 -0.084 0.000 0.999 244 I CA -0.480 60.869 61.300 0.082 0.000 1.129 244 I CB 1.454 39.482 38.000 0.047 0.000 1.288 244 I HN 0.392 nan 8.210 nan 0.000 0.444 245 F N 4.516 124.470 119.950 0.006 0.000 2.411 245 F HA 0.427 4.955 4.527 0.001 0.000 0.352 245 F C 0.350 176.119 175.800 -0.051 0.000 1.123 245 F CA -0.442 57.507 58.000 -0.085 0.000 1.044 245 F CB 1.421 40.339 39.000 -0.137 0.000 1.135 245 F HN 0.424 nan 8.300 nan 0.000 0.461 246 E N 2.802 123.043 120.200 0.068 0.000 2.256 246 E HA 0.829 5.179 4.350 0.001 0.000 0.268 246 E C -1.690 174.875 176.600 -0.058 0.000 0.877 246 E CA -0.744 55.687 56.400 0.052 0.000 0.757 246 E CB 1.855 31.615 29.700 0.099 0.000 1.183 246 E HN 0.756 nan 8.360 nan 0.000 0.418 247 A N 3.367 126.107 122.820 -0.132 0.000 2.597 247 A HA 0.405 4.725 4.320 0.001 0.000 0.292 247 A C -1.404 176.073 177.584 -0.179 0.000 1.057 247 A CA -0.746 51.099 52.037 -0.320 0.000 0.674 247 A CB 1.204 20.076 19.000 -0.213 0.000 1.278 247 A HN 0.726 nan 8.150 nan 0.000 0.416 248 N N -0.087 118.423 118.700 -0.315 0.000 2.451 248 N HA 0.514 5.255 4.740 0.001 0.000 0.271 248 N C -0.034 175.181 175.510 -0.491 0.000 1.410 248 N CA 0.334 53.345 53.050 -0.065 0.000 0.884 248 N CB 1.087 39.531 38.487 -0.072 0.000 1.332 248 N HN 1.941 nan 8.380 nan 0.000 0.498 249 G N -0.222 108.144 108.800 -0.724 0.000 2.350 249 G HA2 0.132 4.092 3.960 0.001 0.000 0.304 249 G HA3 0.132 4.092 3.960 0.001 0.000 0.304 249 G C -0.485 173.872 174.900 -0.905 0.000 1.421 249 G CA -0.479 43.918 45.100 -1.172 0.000 0.934 249 G HN 0.059 nan 8.290 nan 0.000 0.632 250 N N -2.229 115.565 118.700 -1.510 0.000 2.809 250 N HA -0.221 4.519 4.740 0.001 0.000 0.244 250 N C 0.643 175.841 175.510 -0.520 0.000 1.018 250 N CA 1.443 53.850 53.050 -1.072 0.000 0.917 250 N CB -0.572 37.467 38.487 -0.748 0.000 1.130 250 N HN 0.975 nan 8.380 nan 0.000 0.591 251 L N 2.424 123.420 121.223 -0.377 0.000 2.360 251 L HA 0.273 4.613 4.340 0.001 0.000 0.276 251 L C 0.045 176.774 176.870 -0.234 0.000 1.121 251 L CA 0.114 54.799 54.840 -0.258 0.000 0.845 251 L CB 0.421 42.337 42.059 -0.238 0.000 1.143 251 L HN -0.011 nan 8.230 nan 0.000 0.452 252 I N 6.499 126.951 120.570 -0.197 0.000 2.313 252 I HA 0.321 4.491 4.170 0.001 0.000 0.286 252 I C 0.690 176.750 176.117 -0.095 0.000 1.091 252 I CA -0.342 60.864 61.300 -0.156 0.000 1.216 252 I CB 0.037 37.941 38.000 -0.159 0.000 1.434 252 I HN 0.774 nan 8.210 nan 0.000 0.487 253 A N 9.206 131.876 122.820 -0.251 0.000 2.386 253 A HA 0.550 4.870 4.320 0.001 0.000 0.248 253 A C -2.316 175.189 177.584 -0.133 0.000 1.082 253 A CA -0.884 50.939 52.037 -0.357 0.000 0.789 253 A CB -0.276 18.232 19.000 -0.820 0.000 1.025 253 A HN 0.387 nan 8.150 nan 0.000 0.490 254 P HA 0.256 nan 4.420 nan 0.000 0.275 254 P C 0.346 177.710 177.300 0.107 0.000 1.227 254 P CA -0.071 63.039 63.100 0.016 0.000 0.781 254 P CB 0.940 32.635 31.700 -0.009 0.000 0.906 255 M N 2.343 121.952 119.600 0.014 0.000 2.817 255 M HA 0.226 4.707 4.480 0.001 0.000 0.228 255 M C -0.619 175.405 176.300 -0.460 0.000 1.644 255 M CA 0.588 55.840 55.300 -0.080 0.000 1.177 255 M CB 0.606 33.227 32.600 0.035 0.000 1.302 255 M HN 0.115 nan 8.290 nan 0.000 0.565 256 Y N 0.800 120.930 120.300 -0.283 0.000 2.387 256 Y HA 0.718 5.269 4.550 0.001 0.000 0.336 256 Y C -0.097 175.362 175.900 -0.736 0.000 1.067 256 Y CA -0.673 57.099 58.100 -0.547 0.000 1.114 256 Y CB 1.620 39.787 38.460 -0.489 0.000 1.208 256 Y HN 0.257 nan 8.280 nan 0.000 0.458 257 A N 2.327 124.558 122.820 -0.981 0.000 2.437 257 A HA 0.906 5.227 4.320 0.001 0.000 0.288 257 A C -1.979 174.987 177.584 -1.031 0.000 1.201 257 A CA -0.702 50.814 52.037 -0.868 0.000 0.795 257 A CB 1.017 19.554 19.000 -0.773 0.000 1.359 257 A HN 0.538 nan 8.150 nan 0.000 0.435 258 F N -0.165 119.637 119.950 -0.247 0.000 2.507 258 F HA 0.616 5.143 4.527 0.001 0.000 0.328 258 F C 0.562 176.446 175.800 0.140 0.000 1.136 258 F CA -0.527 57.368 58.000 -0.175 0.000 0.930 258 F CB 2.077 40.728 39.000 -0.582 0.000 1.166 258 F HN 0.640 nan 8.300 nan 0.000 0.436 259 A N 5.393 128.471 122.820 0.429 0.000 2.310 259 A HA 0.697 5.017 4.320 0.001 0.000 0.300 259 A C -0.504 177.272 177.584 0.319 0.000 1.269 259 A CA -0.452 51.774 52.037 0.314 0.000 0.909 259 A CB -0.125 18.964 19.000 0.149 0.000 1.144 259 A HN 0.799 nan 8.150 nan 0.000 0.540 260 L N 2.495 123.883 121.223 0.275 0.000 2.334 260 L HA 0.638 4.978 4.340 0.001 0.000 0.277 260 L C 0.045 176.998 176.870 0.139 0.000 1.075 260 L CA -0.761 54.234 54.840 0.258 0.000 0.804 260 L CB 0.978 43.172 42.059 0.224 0.000 1.174 260 L HN 0.615 nan 8.230 nan 0.000 0.438 261 R N 2.177 122.724 120.500 0.078 0.000 2.480 261 R HA 0.467 4.807 4.340 0.001 0.000 0.306 261 R C -0.859 175.395 176.300 -0.076 0.000 0.958 261 R CA -0.763 55.332 56.100 -0.009 0.000 0.861 261 R CB 1.325 31.602 30.300 -0.039 0.000 1.171 261 R HN 0.362 nan 8.270 nan 0.000 0.445 262 R N 0.985 121.425 120.500 -0.099 0.000 2.459 262 R HA 0.688 5.029 4.340 0.001 0.000 0.281 262 R C 0.308 176.431 176.300 -0.295 0.000 1.050 262 R CA -0.528 55.461 56.100 -0.186 0.000 1.055 262 R CB 1.495 31.678 30.300 -0.194 0.000 1.045 262 R HN 0.821 nan 8.270 nan 0.000 0.495 263 G N 0.878 109.453 108.800 -0.376 0.000 2.949 263 G HA2 0.705 4.665 3.960 0.001 0.000 0.285 263 G HA3 0.705 4.665 3.960 0.001 0.000 0.285 263 G C -1.467 173.095 174.900 -0.564 0.000 1.395 263 G CA -0.541 44.319 45.100 -0.399 0.000 0.901 263 G HN 0.298 nan 8.290 nan 0.000 0.519 264 F N -1.240 118.701 119.950 -0.014 0.000 2.579 264 F HA 0.595 5.122 4.527 0.001 0.000 0.324 264 F C 1.128 176.931 175.800 0.004 0.000 1.058 264 F CA 0.340 58.340 58.000 0.000 0.000 0.944 264 F CB 2.504 41.504 39.000 -0.000 0.000 1.245 264 F HN 1.027 nan 8.300 nan 0.000 0.477 265 G N 0.818 109.747 108.800 0.215 0.000 2.184 265 G HA2 -0.295 3.665 3.960 0.001 0.000 0.264 265 G HA3 -0.295 3.665 3.960 0.001 0.000 0.264 265 G C 0.282 175.238 174.900 0.093 0.000 0.975 265 G CA 0.394 45.567 45.100 0.123 0.000 0.642 265 G HN 0.817 nan 8.290 nan 0.000 0.536 266 S N -0.491 115.266 115.700 0.095 0.000 2.661 266 S HA 0.831 5.301 4.470 0.001 0.000 0.265 266 S C 0.574 175.239 174.600 0.108 0.000 1.225 266 S CA 1.070 59.345 58.200 0.126 0.000 0.986 266 S CB 1.436 64.718 63.200 0.138 0.000 1.008 266 S HN 2.026 nan 8.310 nan 0.000 0.565 267 G N 0.123 109.005 108.800 0.137 0.000 2.356 267 G HA2 0.421 4.381 3.960 0.001 0.000 0.294 267 G HA3 0.421 4.381 3.960 0.001 0.000 0.294 267 G C -1.891 173.057 174.900 0.080 0.000 1.423 267 G CA -0.853 44.295 45.100 0.079 0.000 0.806 267 G HN 0.732 nan 8.290 nan 0.000 0.527 268 I N 1.227 121.809 120.570 0.020 0.000 2.354 268 I HA 0.559 4.730 4.170 0.001 0.000 0.292 268 I C 0.254 176.359 176.117 -0.020 0.000 0.989 268 I CA -0.835 60.456 61.300 -0.014 0.000 1.188 268 I CB 1.550 39.513 38.000 -0.061 0.000 1.342 268 I HN 0.615 nan 8.210 nan 0.000 0.457 269 I N 1.641 122.205 120.570 -0.011 0.000 2.892 269 I HA 0.658 4.829 4.170 0.001 0.000 0.306 269 I C -0.731 175.356 176.117 -0.051 0.000 1.078 269 I CA -0.474 60.802 61.300 -0.039 0.000 1.032 269 I CB 2.503 40.468 38.000 -0.057 0.000 1.229 269 I HN 0.284 nan 8.210 nan 0.000 0.435 270 T N 2.644 117.159 114.554 -0.066 0.000 2.779 270 T HA 0.587 4.938 4.350 0.001 0.000 0.280 270 T C -0.513 174.142 174.700 -0.075 0.000 0.987 270 T CA -0.509 61.555 62.100 -0.061 0.000 0.966 270 T CB 1.164 70.006 68.868 -0.044 0.000 0.933 270 T HN 0.738 nan 8.240 nan 0.000 0.442 271 S N 1.968 117.630 115.700 -0.064 0.000 2.547 271 S HA 0.439 4.909 4.470 0.001 0.000 0.270 271 S C -0.580 173.994 174.600 -0.044 0.000 1.150 271 S CA -0.846 57.315 58.200 -0.066 0.000 0.850 271 S CB 0.869 64.027 63.200 -0.070 0.000 1.118 271 S HN 0.753 nan 8.310 nan 0.000 0.461 272 N N 1.705 120.385 118.700 -0.033 0.000 2.235 272 N HA 0.423 5.163 4.740 0.001 0.000 0.231 272 N C -0.017 175.490 175.510 -0.005 0.000 1.177 272 N CA -0.068 52.971 53.050 -0.019 0.000 0.874 272 N CB 0.872 39.352 38.487 -0.011 0.000 1.097 272 N HN 0.618 nan 8.380 nan 0.000 0.518 273 A N -0.046 122.771 122.820 -0.005 0.000 2.286 273 A HA 0.685 5.005 4.320 0.001 0.000 0.286 273 A C 0.135 177.744 177.584 0.041 0.000 1.097 273 A CA -0.479 51.573 52.037 0.025 0.000 0.821 273 A CB 0.511 19.518 19.000 0.013 0.000 1.076 273 A HN 0.255 nan 8.150 nan 0.000 0.490 274 S N 0.510 116.267 115.700 0.093 0.000 2.617 274 S HA 0.480 4.950 4.470 0.001 0.000 0.283 274 S C 0.026 174.702 174.600 0.127 0.000 1.189 274 S CA -0.485 57.758 58.200 0.071 0.000 1.036 274 S CB 1.083 64.310 63.200 0.044 0.000 1.014 274 S HN 0.747 nan 8.310 nan 0.000 0.522 275 M N 3.583 123.177 119.600 -0.010 0.000 2.217 275 M HA 0.250 4.731 4.480 0.001 0.000 0.354 275 M C -0.670 175.564 176.300 -0.109 0.000 1.225 275 M CA 0.852 56.150 55.300 -0.005 0.000 1.137 275 M CB -0.056 32.503 32.600 -0.067 0.000 1.576 275 M HN 0.654 nan 8.290 nan 0.000 0.461 276 H N 2.251 121.324 119.070 0.005 0.000 2.946 276 H HA 0.308 4.865 4.556 0.001 0.000 0.365 276 H C -0.804 174.529 175.328 0.009 0.000 1.197 276 H CA -0.820 55.232 56.048 0.007 0.000 1.131 276 H CB 1.468 31.238 29.762 0.013 0.000 1.849 276 H HN 0.560 nan 8.280 nan 0.000 0.555 277 E N 2.048 122.327 120.200 0.132 0.000 2.346 277 E HA 0.150 4.500 4.350 0.001 0.000 0.317 277 E C -0.104 176.542 176.600 0.077 0.000 1.404 277 E CA -0.091 56.355 56.400 0.076 0.000 1.534 277 E CB -0.737 28.992 29.700 0.048 0.000 1.309 277 E HN 0.361 nan 8.360 nan 0.000 0.499 278 c N -0.252 118.399 118.600 0.085 0.000 2.595 278 c HA 0.710 5.280 4.570 0.001 0.000 0.338 278 c C 0.165 174.290 174.090 0.058 0.000 1.219 278 c CA -1.272 55.094 56.329 0.062 0.000 1.811 278 c CB 1.043 43.586 42.510 0.056 0.000 2.313 278 c HN 0.329 nan 8.230 nan 0.000 0.499 279 N N -0.359 118.368 118.700 0.045 0.000 2.272 279 N HA 0.850 5.591 4.740 0.001 0.000 0.305 279 N C -0.852 174.680 175.510 0.037 0.000 1.103 279 N CA 0.133 53.209 53.050 0.044 0.000 0.791 279 N CB 2.180 40.687 38.487 0.034 0.000 1.356 279 N HN 0.977 nan 8.380 nan 0.000 0.486 280 T N 0.707 115.284 114.554 0.039 0.000 2.769 280 T HA 0.370 4.720 4.350 0.001 0.000 0.306 280 T C 0.290 174.999 174.700 0.016 0.000 1.400 280 T CA -0.623 61.491 62.100 0.023 0.000 1.007 280 T CB 1.720 70.598 68.868 0.017 0.000 1.392 280 T HN 0.412 nan 8.240 nan 0.000 0.500 281 K N -0.535 119.866 120.400 0.003 0.000 2.391 281 K HA 0.348 4.668 4.320 0.001 0.000 0.197 281 K C 0.158 176.744 176.600 -0.023 0.000 1.087 281 K CA 0.102 56.386 56.287 -0.004 0.000 1.012 281 K CB 0.790 33.289 32.500 -0.002 0.000 0.925 281 K HN 0.529 nan 8.250 nan 0.000 0.547 282 c N 1.934 120.516 118.600 -0.030 0.000 2.383 282 c HA 0.420 4.990 4.570 0.001 0.000 0.330 282 c C -1.389 172.651 174.090 -0.082 0.000 1.168 282 c CA -0.530 55.768 56.329 -0.052 0.000 1.374 282 c CB 0.596 43.091 42.510 -0.026 0.000 2.014 282 c HN 0.280 nan 8.230 nan 0.000 0.439 283 Q N 3.315 123.019 119.800 -0.160 0.000 2.337 283 Q HA 0.772 5.113 4.340 0.001 0.000 0.266 283 Q C -0.062 175.792 176.000 -0.243 0.000 1.023 283 Q CA 0.075 55.745 55.803 -0.223 0.000 0.829 283 Q CB 1.901 30.392 28.738 -0.412 0.000 1.306 283 Q HN 0.900 nan 8.270 nan 0.000 0.449 284 T N 0.238 114.658 114.554 -0.223 0.000 2.916 284 T HA 0.579 4.929 4.350 0.001 0.000 0.292 284 T C -2.143 172.360 174.700 -0.328 0.000 1.064 284 T CA -2.148 59.789 62.100 -0.273 0.000 1.011 284 T CB 1.511 70.243 68.868 -0.227 0.000 1.152 284 T HN 0.402 nan 8.240 nan 0.000 0.510 285 P HA 0.079 nan 4.420 nan 0.000 0.221 285 P C 1.224 178.343 177.300 -0.303 0.000 1.145 285 P CA 0.783 63.654 63.100 -0.382 0.000 0.795 285 P CB 0.023 31.397 31.700 -0.544 0.000 0.775 286 L N -3.242 117.758 121.223 -0.372 0.000 2.416 286 L HA 0.339 4.680 4.340 0.001 0.000 0.216 286 L C 1.146 177.761 176.870 -0.425 0.000 1.098 286 L CA 0.234 54.866 54.840 -0.347 0.000 0.840 286 L CB -0.240 41.578 42.059 -0.401 0.000 0.981 286 L HN 0.051 nan 8.230 nan 0.000 0.462 287 G N -0.731 107.839 108.800 -0.383 0.000 2.339 287 G HA2 0.422 4.383 3.960 0.001 0.000 0.302 287 G HA3 0.422 4.383 3.960 0.001 0.000 0.302 287 G C -1.745 173.089 174.900 -0.110 0.000 1.425 287 G CA -0.278 44.717 45.100 -0.175 0.000 0.899 287 G HN 0.026 nan 8.290 nan 0.000 0.619 288 A N -0.465 122.358 122.820 0.005 0.000 2.302 288 A HA 0.840 5.161 4.320 0.001 0.000 0.285 288 A C 0.056 177.672 177.584 0.053 0.000 1.105 288 A CA -0.353 51.687 52.037 0.005 0.000 0.816 288 A CB 0.388 19.398 19.000 0.015 0.000 1.067 288 A HN 0.871 nan 8.150 nan 0.000 0.489 289 I N 1.128 121.717 120.570 0.030 0.000 2.530 289 I HA 0.314 4.485 4.170 0.001 0.000 0.297 289 I C -0.416 175.717 176.117 0.027 0.000 1.011 289 I CA -0.587 60.743 61.300 0.049 0.000 1.107 289 I CB 2.193 40.221 38.000 0.048 0.000 1.285 289 I HN 0.741 nan 8.210 nan 0.000 0.436 290 N N 3.925 122.642 118.700 0.028 0.000 2.617 290 N HA 0.437 5.177 4.740 0.001 0.000 0.263 290 N C -1.417 174.102 175.510 0.016 0.000 1.074 290 N CA -0.115 52.945 53.050 0.017 0.000 0.841 290 N CB 1.201 39.697 38.487 0.014 0.000 1.221 290 N HN 0.640 nan 8.380 nan 0.000 0.529 291 S N 1.315 117.022 115.700 0.012 0.000 2.615 291 S HA 0.577 5.047 4.470 0.001 0.000 0.269 291 S C -0.477 174.122 174.600 -0.000 0.000 1.161 291 S CA -0.509 57.696 58.200 0.010 0.000 0.817 291 S CB 1.018 64.230 63.200 0.020 0.000 1.131 291 S HN 0.257 nan 8.310 nan 0.000 0.467 292 S N 0.948 116.645 115.700 -0.005 0.000 2.666 292 S HA 0.379 4.850 4.470 0.001 0.000 0.239 292 S C 0.156 174.739 174.600 -0.028 0.000 1.031 292 S CA -0.421 57.769 58.200 -0.016 0.000 1.015 292 S CB -0.129 63.063 63.200 -0.013 0.000 0.981 292 S HN 0.579 nan 8.310 nan 0.000 0.547 293 L N 3.252 124.465 121.223 -0.017 0.000 2.483 293 L HA 0.147 4.488 4.340 0.001 0.000 0.275 293 L C -1.001 175.818 176.870 -0.084 0.000 1.220 293 L CA -1.194 53.632 54.840 -0.024 0.000 0.833 293 L CB -0.006 42.065 42.059 0.019 0.000 1.102 293 L HN 0.017 nan 8.230 nan 0.000 0.490 294 P HA -0.104 nan 4.420 nan 0.000 0.220 294 P C -0.341 176.627 177.300 -0.554 0.000 1.152 294 P CA 1.388 64.219 63.100 -0.448 0.000 0.812 294 P CB 0.222 31.510 31.700 -0.686 0.000 0.792 295 Y N -0.204 120.094 120.300 -0.003 0.000 2.630 295 Y HA 0.556 5.107 4.550 0.001 0.000 0.337 295 Y C 0.380 176.281 175.900 0.002 0.000 1.051 295 Y CA -1.070 57.024 58.100 -0.009 0.000 1.121 295 Y CB 1.352 39.790 38.460 -0.036 0.000 1.299 295 Y HN -0.166 nan 8.280 nan 0.000 0.498 296 Q N -0.094 119.816 119.800 0.183 0.000 2.353 296 Q HA 0.391 4.732 4.340 0.001 0.000 0.275 296 Q C -1.404 174.647 176.000 0.085 0.000 1.029 296 Q CA -0.967 54.917 55.803 0.134 0.000 0.848 296 Q CB 1.453 30.283 28.738 0.153 0.000 1.390 296 Q HN 0.572 nan 8.270 nan 0.000 0.401 297 N N 2.040 120.783 118.700 0.071 0.000 2.338 297 N HA 0.228 4.968 4.740 0.001 0.000 0.251 297 N C -0.272 175.391 175.510 0.254 0.000 1.199 297 N CA -0.220 52.835 53.050 0.008 0.000 0.879 297 N CB 0.093 38.544 38.487 -0.061 0.000 1.159 297 N HN 0.755 nan 8.380 nan 0.000 0.514 298 I N -0.697 120.069 120.570 0.327 0.000 2.270 298 I HA 0.015 4.185 4.170 0.001 0.000 0.239 298 I C 0.434 176.726 176.117 0.291 0.000 1.080 298 I CA 0.864 62.338 61.300 0.290 0.000 1.383 298 I CB -0.041 38.098 38.000 0.232 0.000 1.097 298 I HN 0.298 nan 8.210 nan 0.000 0.420 299 H N -0.173 118.951 119.070 0.089 0.000 3.094 299 H HA 0.162 4.718 4.556 0.001 0.000 0.346 299 H C -2.291 172.617 175.328 -0.700 0.000 1.238 299 H CA -1.063 54.801 56.048 -0.308 0.000 1.209 299 H CB 2.657 32.296 29.762 -0.206 0.000 1.911 299 H HN -0.233 nan 8.280 nan 0.000 0.540 300 P HA -0.032 nan 4.420 nan 0.000 0.227 300 P C 0.221 177.428 177.300 -0.156 0.000 1.161 300 P CA 0.281 62.904 63.100 -0.794 0.000 0.788 300 P CB 0.909 32.139 31.700 -0.782 0.000 0.822 301 V N 2.206 122.216 119.914 0.159 0.000 2.427 301 V HA 0.254 4.375 4.120 0.001 0.000 0.268 301 V C 0.696 176.768 176.094 -0.036 0.000 1.046 301 V CA 0.304 62.643 62.300 0.067 0.000 0.970 301 V CB 0.428 32.276 31.823 0.042 0.000 1.001 301 V HN 0.271 nan 8.190 nan 0.000 0.476 302 T N 3.694 118.214 114.554 -0.057 0.000 2.912 302 T HA 0.720 5.071 4.350 0.001 0.000 0.299 302 T C -1.044 173.592 174.700 -0.107 0.000 1.052 302 T CA -0.753 61.296 62.100 -0.085 0.000 0.996 302 T CB 1.931 70.778 68.868 -0.034 0.000 1.070 302 T HN 0.212 nan 8.240 nan 0.000 0.465 303 I N 2.296 122.764 120.570 -0.169 0.000 2.433 303 I HA 0.725 4.896 4.170 0.001 0.000 0.292 303 I C 1.166 177.202 176.117 -0.134 0.000 1.001 303 I CA 0.367 61.558 61.300 -0.183 0.000 1.119 303 I CB 0.677 38.442 38.000 -0.391 0.000 1.289 303 I HN 1.311 nan 8.210 nan 0.000 0.438 304 G N 7.101 115.861 108.800 -0.066 0.000 2.601 304 G HA2 -0.132 3.828 3.960 0.001 0.000 0.224 304 G HA3 -0.132 3.828 3.960 0.001 0.000 0.224 304 G C -0.552 174.335 174.900 -0.023 0.000 1.171 304 G CA -0.618 44.460 45.100 -0.037 0.000 1.009 304 G HN 0.558 nan 8.290 nan 0.000 0.589 305 E N 0.223 120.410 120.200 -0.022 0.000 2.186 305 E HA 0.551 4.902 4.350 0.001 0.000 0.255 305 E C -0.734 175.856 176.600 -0.016 0.000 0.881 305 E CA -0.482 55.908 56.400 -0.017 0.000 0.752 305 E CB 1.373 31.064 29.700 -0.015 0.000 1.176 305 E HN 0.671 nan 8.360 nan 0.000 0.421 306 c N 2.645 121.238 118.600 -0.012 0.000 3.044 306 c HA 0.604 5.174 4.570 0.001 0.000 0.315 306 c C -2.227 171.863 174.090 0.001 0.000 1.320 306 c CA -1.573 54.755 56.329 -0.002 0.000 1.582 306 c CB 1.164 43.678 42.510 0.006 0.000 2.039 306 c HN 0.595 nan 8.230 nan 0.000 0.466 307 P HA 0.334 nan 4.420 nan 0.000 0.276 307 P C -1.029 176.298 177.300 0.044 0.000 1.244 307 P CA -0.466 62.632 63.100 -0.004 0.000 0.801 307 P CB 0.462 32.173 31.700 0.018 0.000 1.006 308 K N 1.680 122.097 120.400 0.028 0.000 2.368 308 K HA 0.067 4.388 4.320 0.001 0.000 0.282 308 K C -0.690 176.029 176.600 0.199 0.000 1.035 308 K CA -0.249 56.105 56.287 0.111 0.000 0.973 308 K CB -0.107 32.455 32.500 0.103 0.000 0.957 308 K HN 0.332 nan 8.250 nan 0.000 0.474 309 Y N 3.975 124.323 120.300 0.080 0.000 2.425 309 Y HA 0.369 4.919 4.550 0.001 0.000 0.331 309 Y C -0.768 175.175 175.900 0.072 0.000 1.157 309 Y CA 0.087 58.228 58.100 0.069 0.000 1.372 309 Y CB 0.724 39.204 38.460 0.033 0.000 1.253 309 Y HN 0.340 nan 8.280 nan 0.000 0.536 310 V N 7.401 126.879 119.914 -0.725 0.000 3.087 310 V HA 0.331 4.452 4.120 0.001 0.000 0.306 310 V C 0.212 175.846 176.094 -0.767 0.000 1.187 310 V CA -1.004 60.969 62.300 -0.545 0.000 0.999 310 V CB 2.405 34.060 31.823 -0.280 0.000 1.049 310 V HN 0.843 nan 8.190 nan 0.000 0.431 311 R N 0.877 121.105 120.500 -0.453 0.000 2.299 311 R HA 0.143 4.484 4.340 0.001 0.000 0.197 311 R C 0.617 176.794 176.300 -0.205 0.000 0.971 311 R CA 0.030 55.950 56.100 -0.300 0.000 1.030 311 R CB 0.124 30.338 30.300 -0.144 0.000 0.932 311 R HN 0.633 nan 8.270 nan 0.000 0.477 312 S N 0.703 116.271 115.700 -0.220 0.000 2.558 312 S HA 0.060 4.531 4.470 0.001 0.000 0.288 312 S C 1.096 175.625 174.600 -0.118 0.000 1.318 312 S CA -0.061 58.041 58.200 -0.163 0.000 1.056 312 S CB 1.495 64.576 63.200 -0.199 0.000 0.853 312 S HN 0.365 nan 8.310 nan 0.000 0.505 313 A N 2.397 125.168 122.820 -0.082 0.000 2.095 313 A HA 0.248 4.568 4.320 0.001 0.000 0.212 313 A C 0.770 178.327 177.584 -0.045 0.000 1.162 313 A CA 0.565 52.571 52.037 -0.051 0.000 0.753 313 A CB 0.089 19.067 19.000 -0.037 0.000 0.840 313 A HN 0.690 nan 8.150 nan 0.000 0.468 314 K N -0.392 119.973 120.400 -0.059 0.000 2.561 314 K HA 0.579 4.900 4.320 0.001 0.000 0.254 314 K C -2.267 174.294 176.600 -0.065 0.000 0.942 314 K CA -0.502 55.756 56.287 -0.048 0.000 0.818 314 K CB 1.106 33.586 32.500 -0.034 0.000 1.306 314 K HN 0.114 nan 8.250 nan 0.000 0.435 315 L N 4.691 125.884 121.223 -0.050 0.000 2.529 315 L HA 0.442 4.782 4.340 0.001 0.000 0.258 315 L C -0.793 176.072 176.870 -0.007 0.000 1.032 315 L CA -0.548 54.258 54.840 -0.056 0.000 0.899 315 L CB 1.649 43.645 42.059 -0.106 0.000 1.174 315 L HN 0.525 nan 8.230 nan 0.000 0.458 316 R N 3.440 123.936 120.500 -0.006 0.000 2.393 316 R HA 0.584 4.925 4.340 0.001 0.000 0.315 316 R C -1.018 175.290 176.300 0.012 0.000 0.952 316 R CA -0.591 55.515 56.100 0.010 0.000 0.842 316 R CB 1.821 32.125 30.300 0.006 0.000 1.163 316 R HN 0.504 nan 8.270 nan 0.000 0.450 317 M N 5.916 125.530 119.600 0.024 0.000 2.080 317 M HA 0.179 4.659 4.480 0.001 0.000 0.350 317 M C -0.624 175.691 176.300 0.026 0.000 1.173 317 M CA -0.633 54.681 55.300 0.024 0.000 1.052 317 M CB 1.433 34.053 32.600 0.033 0.000 1.577 317 M HN 0.491 nan 8.290 nan 0.000 0.455 318 V N 5.819 125.747 119.914 0.022 0.000 2.655 318 V HA 0.085 4.206 4.120 0.001 0.000 0.300 318 V C 0.524 176.637 176.094 0.031 0.000 1.044 318 V CA 1.094 63.413 62.300 0.030 0.000 1.095 318 V CB 1.343 33.180 31.823 0.023 0.000 0.952 318 V HN 1.099 nan 8.190 nan 0.000 0.485 319 T N 4.600 119.183 114.554 0.049 0.000 3.085 319 T HA 0.317 4.668 4.350 0.001 0.000 0.241 319 T C 0.914 175.623 174.700 0.014 0.000 0.988 319 T CA 0.635 62.753 62.100 0.030 0.000 1.117 319 T CB 0.203 69.095 68.868 0.040 0.000 0.978 319 T HN 0.882 nan 8.240 nan 0.000 0.454 320 G N 1.636 110.481 108.800 0.075 0.000 2.735 320 G HA2 0.583 4.544 3.960 0.001 0.000 0.192 320 G HA3 0.583 4.544 3.960 0.001 0.000 0.192 320 G C -0.341 174.596 174.900 0.063 0.000 1.547 320 G CA -0.382 44.757 45.100 0.064 0.000 1.080 320 G HN 0.491 nan 8.290 nan 0.000 0.569 321 L N -3.259 118.024 121.223 0.100 0.000 2.257 321 L HA 0.698 5.039 4.340 0.001 0.000 0.257 321 L C 0.415 177.313 176.870 0.047 0.000 1.033 321 L CA -1.350 53.511 54.840 0.036 0.000 0.835 321 L CB 1.572 43.620 42.059 -0.018 0.000 1.398 321 L HN 0.392 nan 8.230 nan 0.000 0.429 322 R N 1.565 122.059 120.500 -0.011 0.000 2.486 322 R HA -0.040 4.301 4.340 0.001 0.000 0.303 322 R C -0.443 175.886 176.300 0.048 0.000 0.958 322 R CA 0.129 56.230 56.100 0.001 0.000 1.077 322 R CB -0.035 30.241 30.300 -0.039 0.000 0.921 322 R HN 0.738 nan 8.270 nan 0.000 0.406 323 N N 4.775 123.513 118.700 0.063 0.000 2.411 323 N HA 0.142 4.883 4.740 0.001 0.000 0.259 323 N C -1.041 174.513 175.510 0.072 0.000 1.103 323 N CA -0.141 52.956 53.050 0.080 0.000 0.954 323 N CB 0.537 39.056 38.487 0.054 0.000 1.085 323 N HN 0.505 nan 8.380 nan 0.000 0.485 324 I N 5.500 126.131 120.570 0.103 0.000 2.563 324 I HA 0.242 4.413 4.170 0.001 0.000 0.276 324 I C -1.628 174.512 176.117 0.040 0.000 1.074 324 I CA -1.669 59.681 61.300 0.084 0.000 1.124 324 I CB 1.790 39.875 38.000 0.141 0.000 1.225 324 I HN 0.472 nan 8.210 nan 0.000 0.482 325 P HA -0.202 nan 4.420 nan 0.000 0.217 325 P C 1.145 178.428 177.300 -0.029 0.000 1.148 325 P CA 1.472 64.559 63.100 -0.022 0.000 0.828 325 P CB 0.287 31.976 31.700 -0.018 0.000 0.783 326 A N -2.453 120.359 122.820 -0.013 0.000 2.979 326 A HA -0.293 4.028 4.320 0.001 0.000 0.260 326 A C 0.813 178.384 177.584 -0.021 0.000 1.282 326 A CA 1.206 53.232 52.037 -0.019 0.000 0.971 326 A CB -2.390 16.586 19.000 -0.041 0.000 1.124 326 A HN 0.454 nan 8.150 nan 0.000 0.826 327 R N 0.000 120.489 120.500 -0.018 0.000 2.786 327 R HA 0.000 4.341 4.340 0.001 0.000 0.208 327 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 327 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535