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 1rvx_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 0.000 176.299 176.300 -0.002 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 -0.001 0.000 0.688 6 T N 1.055 115.608 114.554 -0.003 0.000 2.901 6 T HA 0.810 5.160 4.350 -0.000 0.000 0.293 6 T C -0.694 174.004 174.700 -0.003 0.000 1.084 6 T CA -0.667 61.431 62.100 -0.003 0.000 1.008 6 T CB 1.836 70.701 68.868 -0.005 0.000 1.170 6 T HN 0.396 nan 8.240 nan 0.000 0.509 7 I N 0.998 121.567 120.570 -0.003 0.000 2.627 7 I HA 0.491 4.661 4.170 -0.000 0.000 0.288 7 I C -1.410 174.705 176.117 -0.002 0.000 1.202 7 I CA -0.429 60.870 61.300 -0.002 0.000 1.050 7 I CB 0.631 38.632 38.000 0.001 0.000 1.264 7 I HN 0.723 nan 8.210 nan 0.000 0.429 8 C N 6.735 126.032 119.300 -0.006 0.000 2.454 8 C HA 0.654 5.114 4.460 -0.000 0.000 0.336 8 C C -0.233 174.755 174.990 -0.003 0.000 1.189 8 C CA -0.590 58.424 59.018 -0.008 0.000 1.877 8 C CB 1.257 28.985 27.740 -0.020 0.000 2.348 8 C HN 0.503 nan 8.230 nan 0.000 0.508 9 I N 2.326 122.898 120.570 0.004 0.000 2.339 9 I HA 0.670 4.840 4.170 -0.000 0.000 0.290 9 I C 0.728 176.855 176.117 0.016 0.000 0.994 9 I CA 0.742 62.054 61.300 0.020 0.000 1.191 9 I CB 0.936 38.957 38.000 0.035 0.000 1.343 9 I HN 0.900 nan 8.210 nan 0.000 0.458 10 G N 4.814 113.619 108.800 0.009 0.000 2.921 10 G HA2 0.720 4.680 3.960 -0.000 0.000 0.291 10 G HA3 0.720 4.680 3.960 -0.000 0.000 0.291 10 G C -1.828 173.101 174.900 0.047 0.000 1.370 10 G CA -0.518 44.547 45.100 -0.057 0.000 0.847 10 G HN 0.409 nan 8.290 nan 0.000 0.532 11 Y N -2.093 118.228 120.300 0.035 0.000 2.545 11 Y HA 0.730 5.280 4.550 -0.000 0.000 0.348 11 Y C -0.072 175.877 175.900 0.082 0.000 1.002 11 Y CA -1.609 56.528 58.100 0.062 0.000 1.039 11 Y CB 0.752 39.245 38.460 0.056 0.000 1.271 11 Y HN 0.811 nan 8.280 nan 0.000 0.467 12 H N 1.458 120.656 119.070 0.212 0.000 3.016 12 H HA 0.503 5.059 4.556 -0.000 0.000 0.345 12 H C -0.817 174.621 175.328 0.182 0.000 1.066 12 H CA 0.969 57.109 56.048 0.152 0.000 1.390 12 H CB 0.474 30.331 29.762 0.157 0.000 1.344 12 H HN 1.047 nan 8.280 nan 0.000 0.605 13 A N 3.996 126.443 122.820 -0.622 0.000 2.594 13 A HA 0.540 4.860 4.320 -0.000 0.000 0.295 13 A C -1.128 176.126 177.584 -0.550 0.000 1.071 13 A CA -0.347 51.476 52.037 -0.357 0.000 0.685 13 A CB 1.522 20.426 19.000 -0.159 0.000 1.285 13 A HN 1.016 nan 8.150 nan 0.000 0.405 14 N N -0.816 117.740 118.700 -0.240 0.000 3.526 14 N HA 0.284 5.024 4.740 -0.000 0.000 0.328 14 N C -0.417 175.048 175.510 -0.074 0.000 1.601 14 N CA -0.123 52.843 53.050 -0.141 0.000 0.834 14 N CB 0.104 38.570 38.487 -0.035 0.000 1.983 14 N HN 0.501 nan 8.380 nan 0.000 0.579 15 N N -1.552 117.119 118.700 -0.049 0.000 2.270 15 N HA 0.143 4.883 4.740 -0.000 0.000 0.198 15 N C -0.505 174.981 175.510 -0.039 0.000 1.117 15 N CA -0.383 52.644 53.050 -0.037 0.000 0.845 15 N CB 0.279 38.751 38.487 -0.026 0.000 0.980 15 N HN 0.494 nan 8.380 nan 0.000 0.486 16 S N -0.095 115.571 115.700 -0.056 0.000 2.552 16 S HA 0.035 4.505 4.470 -0.000 0.000 0.289 16 S C 1.047 175.623 174.600 -0.040 0.000 1.304 16 S CA 0.300 58.463 58.200 -0.063 0.000 1.063 16 S CB 0.293 63.425 63.200 -0.114 0.000 0.848 16 S HN 0.511 nan 8.310 nan 0.000 0.499 17 T N 0.670 115.205 114.554 -0.031 0.000 3.044 17 T HA 0.234 4.584 4.350 -0.000 0.000 0.260 17 T C -0.199 174.491 174.700 -0.017 0.000 1.019 17 T CA -0.553 61.535 62.100 -0.020 0.000 0.921 17 T CB -0.202 68.657 68.868 -0.016 0.000 1.053 17 T HN 0.516 nan 8.240 nan 0.000 0.533 18 D N 4.004 124.392 120.400 -0.020 0.000 2.525 18 D HA 0.250 4.890 4.640 -0.000 0.000 0.235 18 D C 0.593 176.889 176.300 -0.007 0.000 1.137 18 D CA 0.831 54.824 54.000 -0.012 0.000 0.868 18 D CB 0.996 41.789 40.800 -0.012 0.000 1.180 18 D HN 0.572 nan 8.370 nan 0.000 0.465 19 T N -1.846 112.706 114.554 -0.004 0.000 2.907 19 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 19 T C -0.181 174.517 174.700 -0.003 0.000 1.043 19 T CA -0.926 61.172 62.100 -0.004 0.000 1.003 19 T CB 1.608 70.473 68.868 -0.006 0.000 1.084 19 T HN 0.273 nan 8.240 nan 0.000 0.483 20 V N -1.646 118.266 119.914 -0.003 0.000 3.147 20 V HA 0.736 4.856 4.120 -0.000 0.000 0.306 20 V C -1.687 174.402 176.094 -0.009 0.000 1.209 20 V CA -1.101 61.196 62.300 -0.005 0.000 1.023 20 V CB 2.195 34.018 31.823 -0.000 0.000 1.059 20 V HN 0.937 nan 8.190 nan 0.000 0.435 21 D N 1.868 122.260 120.400 -0.013 0.000 2.229 21 D HA 0.762 5.402 4.640 -0.000 0.000 0.249 21 D C 0.162 176.453 176.300 -0.015 0.000 1.027 21 D CA 0.230 54.221 54.000 -0.016 0.000 0.923 21 D CB 2.140 42.928 40.800 -0.021 0.000 1.174 21 D HN 1.122 nan 8.370 nan 0.000 0.443 22 T N -3.431 111.114 114.554 -0.014 0.000 2.831 22 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 22 T C 1.124 175.815 174.700 -0.015 0.000 1.070 22 T CA -0.708 61.384 62.100 -0.014 0.000 1.010 22 T CB 0.580 69.441 68.868 -0.012 0.000 1.264 22 T HN -0.029 nan 8.240 nan 0.000 0.532 23 V N 0.782 120.688 119.914 -0.014 0.000 2.358 23 V HA -0.040 4.080 4.120 -0.000 0.000 0.246 23 V C 2.497 178.583 176.094 -0.012 0.000 1.047 23 V CA 1.530 63.822 62.300 -0.014 0.000 1.035 23 V CB -1.140 30.675 31.823 -0.012 0.000 0.658 23 V HN 0.726 nan 8.190 nan 0.000 0.452 24 L N -0.913 120.303 121.223 -0.012 0.000 2.162 24 L HA 0.166 4.506 4.340 -0.000 0.000 0.205 24 L C 1.169 178.033 176.870 -0.010 0.000 1.086 24 L CA 0.849 55.683 54.840 -0.011 0.000 0.778 24 L CB 0.085 42.138 42.059 -0.010 0.000 0.928 24 L HN 0.384 nan 8.230 nan 0.000 0.446 25 E N 0.177 120.370 120.200 -0.011 0.000 2.293 25 E HA 0.358 4.707 4.350 -0.000 0.000 0.270 25 E C -1.105 175.489 176.600 -0.011 0.000 0.879 25 E CA -0.651 55.743 56.400 -0.010 0.000 0.756 25 E CB 1.958 31.653 29.700 -0.009 0.000 1.208 25 E HN -0.035 nan 8.360 nan 0.000 0.428 26 K N 1.769 122.163 120.400 -0.011 0.000 2.168 26 K HA 0.282 4.602 4.320 -0.000 0.000 0.239 26 K C -0.331 176.263 176.600 -0.010 0.000 0.999 26 K CA -0.940 55.340 56.287 -0.012 0.000 0.900 26 K CB 0.663 33.156 32.500 -0.012 0.000 1.111 26 K HN 0.619 nan 8.250 nan 0.000 0.452 27 N N 0.466 119.160 118.700 -0.010 0.000 2.666 27 N HA -0.177 4.563 4.740 -0.000 0.000 0.274 27 N C -1.533 173.973 175.510 -0.007 0.000 1.043 27 N CA 0.161 53.206 53.050 -0.009 0.000 0.782 27 N CB -0.656 37.826 38.487 -0.009 0.000 0.912 27 N HN 0.274 nan 8.380 nan 0.000 0.556 28 V N 1.692 121.603 119.914 -0.006 0.000 2.394 28 V HA 0.318 4.438 4.120 -0.000 0.000 0.282 28 V C 0.770 176.863 176.094 -0.001 0.000 1.031 28 V CA -0.639 61.659 62.300 -0.004 0.000 0.881 28 V CB 1.710 33.530 31.823 -0.005 0.000 0.982 28 V HN 0.383 nan 8.190 nan 0.000 0.451 29 T N 5.437 119.992 114.554 0.000 0.000 2.814 29 T HA 0.471 4.820 4.350 -0.000 0.000 0.297 29 T C -0.033 174.671 174.700 0.007 0.000 0.956 29 T CA -0.161 61.940 62.100 0.001 0.000 1.123 29 T CB 0.951 69.819 68.868 -0.001 0.000 0.902 29 T HN 0.727 nan 8.240 nan 0.000 0.528 30 V N 0.672 120.591 119.914 0.008 0.000 3.001 30 V HA 0.639 4.759 4.120 -0.000 0.000 0.314 30 V C 1.277 177.378 176.094 0.013 0.000 1.099 30 V CA -0.571 61.744 62.300 0.025 0.000 0.989 30 V CB 1.287 33.130 31.823 0.034 0.000 1.040 30 V HN 0.836 nan 8.190 nan 0.000 0.434 31 T N -0.760 113.828 114.554 0.056 0.000 2.821 31 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 31 T C 0.532 175.011 174.700 -0.368 0.000 1.046 31 T CA 1.685 63.768 62.100 -0.028 0.000 1.139 31 T CB -0.538 68.507 68.868 0.295 0.000 0.871 31 T HN 0.928 nan 8.240 nan 0.000 0.454 32 H N 0.068 119.169 119.070 0.053 0.000 2.996 32 H HA 0.701 5.257 4.556 -0.000 0.000 0.368 32 H C -0.758 174.581 175.328 0.018 0.000 1.185 32 H CA -0.472 55.593 56.048 0.029 0.000 1.160 32 H CB 2.173 31.941 29.762 0.010 0.000 1.820 32 H HN 0.446 nan 8.280 nan 0.000 0.547 33 S N 0.357 116.130 115.700 0.122 0.000 2.587 33 S HA 0.656 5.126 4.470 -0.000 0.000 0.269 33 S C -1.227 173.407 174.600 0.057 0.000 1.154 33 S CA -0.709 57.534 58.200 0.072 0.000 0.824 33 S CB 1.065 64.291 63.200 0.043 0.000 1.118 33 S HN 0.904 nan 8.310 nan 0.000 0.462 34 V N -0.337 119.603 119.914 0.044 0.000 2.588 34 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 34 V C -0.252 175.864 176.094 0.036 0.000 1.042 34 V CA -0.801 61.521 62.300 0.038 0.000 0.877 34 V CB 1.341 33.185 31.823 0.034 0.000 0.996 34 V HN 1.081 nan 8.190 nan 0.000 0.425 35 N N 3.062 121.782 118.700 0.035 0.000 2.514 35 N HA 0.441 5.181 4.740 -0.000 0.000 0.277 35 N C 0.122 175.665 175.510 0.055 0.000 1.126 35 N CA -0.652 52.420 53.050 0.038 0.000 0.978 35 N CB 1.383 39.888 38.487 0.031 0.000 1.106 35 N HN 0.846 nan 8.380 nan 0.000 0.461 36 L N 2.712 123.983 121.223 0.081 0.000 2.858 36 L HA 0.264 4.604 4.340 -0.000 0.000 0.251 36 L C -0.316 176.672 176.870 0.198 0.000 1.149 36 L CA -0.157 54.767 54.840 0.139 0.000 0.955 36 L CB 0.411 42.595 42.059 0.209 0.000 1.289 36 L HN 0.492 nan 8.230 nan 0.000 0.542 37 L N 1.206 122.504 121.223 0.125 0.000 2.276 37 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 37 L C -0.004 176.915 176.870 0.081 0.000 1.024 37 L CA -0.352 54.557 54.840 0.115 0.000 0.826 37 L CB 1.035 43.118 42.059 0.041 0.000 1.211 37 L HN -0.105 nan 8.230 nan 0.000 0.422 38 E N 2.864 123.120 120.200 0.093 0.000 2.257 38 E HA 0.160 4.510 4.350 -0.000 0.000 0.278 38 E C -0.058 176.593 176.600 0.085 0.000 1.049 38 E CA 0.290 56.736 56.400 0.076 0.000 0.876 38 E CB 0.659 30.404 29.700 0.075 0.000 1.035 38 E HN 0.634 nan 8.360 nan 0.000 0.419 39 D N 1.747 122.190 120.400 0.071 0.000 2.527 39 D HA 0.076 4.716 4.640 -0.000 0.000 0.224 39 D C -0.545 175.803 176.300 0.081 0.000 1.217 39 D CA -0.314 53.735 54.000 0.082 0.000 0.819 39 D CB 0.159 40.991 40.800 0.053 0.000 1.061 39 D HN 0.116 nan 8.370 nan 0.000 0.515 40 S N 0.287 116.025 115.700 0.064 0.000 2.475 40 S HA 0.550 5.020 4.470 -0.000 0.000 0.298 40 S C -0.673 173.973 174.600 0.077 0.000 1.119 40 S CA -0.663 57.549 58.200 0.019 0.000 1.085 40 S CB 1.064 64.260 63.200 -0.007 0.000 1.028 40 S HN 0.572 nan 8.310 nan 0.000 0.489 41 H N 0.350 119.429 119.070 0.015 0.000 2.949 41 H HA 0.646 5.202 4.556 -0.000 0.000 0.356 41 H C -0.450 174.875 175.328 -0.006 0.000 1.212 41 H CA -1.004 55.049 56.048 0.008 0.000 1.136 41 H CB 0.412 30.182 29.762 0.014 0.000 1.869 41 H HN 0.372 nan 8.280 nan 0.000 0.556 45 K N -1.385 119.061 120.400 0.077 0.000 7.484 45 K HA -0.175 4.145 4.320 -0.000 0.000 0.590 45 K C -0.733 175.928 176.600 0.101 0.000 2.588 45 K CA 0.369 56.719 56.287 0.105 0.000 2.018 45 K CB -0.458 32.038 32.500 -0.006 0.000 2.133 45 K HN 0.491 nan 8.250 nan 0.000 0.239 46 L N 2.509 123.813 121.223 0.135 0.000 2.307 46 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 46 L C 0.191 177.154 176.870 0.155 0.000 1.051 46 L CA -0.858 54.064 54.840 0.137 0.000 0.804 46 L CB 1.359 43.497 42.059 0.132 0.000 1.197 46 L HN 0.627 nan 8.230 nan 0.000 0.431 47 c N 1.601 120.307 118.600 0.176 0.000 2.822 47 c HA 0.547 5.117 4.570 -0.000 0.000 0.341 47 c C 1.042 175.242 174.090 0.185 0.000 1.301 47 c CA -0.846 55.572 56.329 0.148 0.000 1.706 47 c CB 2.133 44.705 42.510 0.103 0.000 2.178 47 c HN 0.850 nan 8.230 nan 0.000 0.481 48 R N 0.525 121.096 120.500 0.119 0.000 2.244 48 R HA 0.114 4.454 4.340 -0.000 0.000 0.111 48 R C 0.622 177.008 176.300 0.144 0.000 0.601 48 R CA -0.254 55.909 56.100 0.106 0.000 1.800 48 R CB -0.151 30.183 30.300 0.058 0.000 0.620 48 R HN 0.563 nan 8.270 nan 0.000 0.671 49 K N 1.161 121.594 120.400 0.055 0.000 3.673 49 K HA -0.240 4.080 4.320 -0.000 0.000 0.201 49 K C 0.582 177.201 176.600 0.031 0.000 0.403 49 K CA 0.859 57.168 56.287 0.036 0.000 0.780 49 K CB -1.230 31.288 32.500 0.031 0.000 0.766 49 K HN 0.863 nan 8.250 nan 0.000 0.394 50 G N 0.134 108.955 108.800 0.035 0.000 2.199 50 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 50 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 50 G C 0.196 175.108 174.900 0.021 0.000 0.982 50 G CA -0.034 45.081 45.100 0.025 0.000 0.632 50 G HN 0.388 nan 8.290 nan 0.000 0.529 51 I N 1.654 122.241 120.570 0.028 0.000 2.354 51 I HA 0.626 4.795 4.170 -0.000 0.000 0.292 51 I C 0.800 176.921 176.117 0.008 0.000 0.989 51 I CA -0.599 60.709 61.300 0.012 0.000 1.188 51 I CB 1.794 39.795 38.000 0.002 0.000 1.342 51 I HN 0.261 nan 8.210 nan 0.000 0.457 52 A N 9.102 131.908 122.820 -0.024 0.000 2.371 52 A HA 0.598 4.918 4.320 -0.000 0.000 0.257 52 A C -2.348 175.136 177.584 -0.166 0.000 1.089 52 A CA -1.195 50.796 52.037 -0.077 0.000 0.794 52 A CB -0.108 18.854 19.000 -0.064 0.000 1.029 52 A HN 0.450 nan 8.150 nan 0.000 0.488 53 P HA 0.299 nan 4.420 nan 0.000 0.278 53 P C -0.826 176.237 177.300 -0.395 0.000 1.258 53 P CA -0.465 62.241 63.100 -0.656 0.000 0.811 53 P CB 0.865 31.656 31.700 -1.515 0.000 1.063 54 L N 1.667 122.624 121.223 -0.443 0.000 2.265 54 L HA 0.246 4.586 4.340 -0.000 0.000 0.288 54 L C -0.010 176.542 176.870 -0.531 0.000 1.058 54 L CA 0.245 54.755 54.840 -0.551 0.000 0.809 54 L CB 0.165 41.598 42.059 -1.043 0.000 1.179 54 L HN 0.240 nan 8.230 nan 0.000 0.429 55 Q N 5.740 125.293 119.800 -0.412 0.000 2.398 55 Q HA 0.283 4.623 4.340 -0.000 0.000 0.251 55 Q C 0.612 176.407 176.000 -0.342 0.000 0.999 55 Q CA -0.271 55.337 55.803 -0.324 0.000 0.874 55 Q CB 1.446 30.052 28.738 -0.221 0.000 1.215 55 Q HN 0.785 nan 8.270 nan 0.000 0.470 56 L N 1.450 122.452 121.223 -0.369 0.000 2.376 56 L HA -0.027 4.313 4.340 -0.000 0.000 0.219 56 L C 1.408 178.160 176.870 -0.196 0.000 1.133 56 L CA 0.742 55.380 54.840 -0.337 0.000 0.816 56 L CB -0.778 41.079 42.059 -0.337 0.000 0.933 56 L HN 0.998 nan 8.230 nan 0.000 0.449 57 G N 1.973 110.676 108.800 -0.162 0.000 2.634 57 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.318 57 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.318 57 G C 0.947 175.799 174.900 -0.079 0.000 1.207 57 G CA 0.687 45.723 45.100 -0.107 0.000 0.987 57 G HN 0.383 nan 8.290 nan 0.000 0.547 58 K N 1.233 121.597 120.400 -0.060 0.000 2.505 58 K HA 0.310 4.629 4.320 -0.000 0.000 0.192 58 K C 0.476 177.056 176.600 -0.034 0.000 1.025 58 K CA 0.831 57.094 56.287 -0.039 0.000 1.086 58 K CB -0.765 31.719 32.500 -0.026 0.000 0.840 58 K HN 0.547 nan 8.250 nan 0.000 0.514 59 c N 2.013 120.584 118.600 -0.048 0.000 2.562 59 c HA 0.494 5.064 4.570 -0.000 0.000 0.332 59 c C -0.022 174.043 174.090 -0.042 0.000 1.201 59 c CA -0.841 55.470 56.329 -0.030 0.000 1.803 59 c CB 1.379 43.879 42.510 -0.017 0.000 2.328 59 c HN 0.716 nan 8.230 nan 0.000 0.500 60 N N 0.437 119.135 118.700 -0.003 0.000 2.592 60 N HA 0.457 5.197 4.740 -0.000 0.000 0.292 60 N C 0.735 176.293 175.510 0.080 0.000 1.260 60 N CA -0.804 52.252 53.050 0.011 0.000 0.910 60 N CB 0.221 38.726 38.487 0.031 0.000 1.257 60 N HN 0.340 nan 8.380 nan 0.000 0.569 61 I N -0.384 120.253 120.570 0.111 0.000 2.145 61 I HA -0.311 3.859 4.170 -0.000 0.000 0.244 61 I C 2.204 178.430 176.117 0.181 0.000 1.075 61 I CA 1.980 63.405 61.300 0.208 0.000 1.332 61 I CB -1.927 36.096 38.000 0.038 0.000 1.033 61 I HN 0.786 nan 8.210 nan 0.000 0.410 62 A N 0.934 123.830 122.820 0.126 0.000 1.877 62 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 62 A C 2.540 180.141 177.584 0.029 0.000 1.186 62 A CA 2.008 54.026 52.037 -0.031 0.000 0.620 62 A CB -1.405 17.367 19.000 -0.379 0.000 0.822 62 A HN 0.438 nan 8.150 nan 0.000 0.443 63 G N -1.685 107.144 108.800 0.049 0.000 2.432 63 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 63 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 63 G C 1.348 176.341 174.900 0.154 0.000 1.135 63 G CA 1.191 46.343 45.100 0.086 0.000 0.767 63 G HN 0.706 nan 8.290 nan 0.000 0.550 64 W N 1.357 122.627 121.300 -0.049 0.000 2.380 64 W HA 0.067 4.727 4.660 -0.000 0.000 0.317 64 W C 2.253 178.760 176.519 -0.020 0.000 1.196 64 W CA 1.165 58.479 57.345 -0.052 0.000 1.307 64 W CB -0.728 28.661 29.460 -0.119 0.000 1.157 64 W HN 0.114 nan 8.180 nan 0.000 0.483 65 L N 0.432 121.483 121.223 -0.285 0.000 2.083 65 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 65 L C 2.517 179.320 176.870 -0.112 0.000 1.083 65 L CA 1.175 55.724 54.840 -0.485 0.000 0.752 65 L CB -0.978 40.772 42.059 -0.514 0.000 0.899 65 L HN 0.069 nan 8.230 nan 0.000 0.433 66 L N -0.387 120.782 121.223 -0.090 0.000 2.240 66 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 66 L C 1.304 178.158 176.870 -0.027 0.000 1.106 66 L CA 0.754 55.481 54.840 -0.188 0.000 0.793 66 L CB -0.509 41.237 42.059 -0.521 0.000 0.927 66 L HN 0.507 nan 8.230 nan 0.000 0.446 67 G N 0.866 109.709 108.800 0.071 0.000 2.207 67 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 67 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 67 G C -0.033 174.948 174.900 0.135 0.000 1.053 67 G CA -0.181 44.978 45.100 0.099 0.000 0.764 67 G HN 0.321 nan 8.290 nan 0.000 0.495 68 N N 0.570 119.370 118.700 0.167 0.000 2.359 68 N HA 0.129 4.869 4.740 -0.000 0.000 0.261 68 N C -0.362 175.143 175.510 -0.008 0.000 1.267 68 N CA -0.917 52.177 53.050 0.073 0.000 0.864 68 N CB 1.049 39.586 38.487 0.084 0.000 1.063 68 N HN 0.101 nan 8.380 nan 0.000 0.474 69 P HA -0.134 nan 4.420 nan 0.000 0.218 69 P C 0.505 177.788 177.300 -0.029 0.000 1.146 69 P CA 1.175 64.201 63.100 -0.122 0.000 0.820 69 P CB 0.281 31.925 31.700 -0.094 0.000 0.778 70 E N -1.667 118.562 120.200 0.049 0.000 2.516 70 E HA -0.040 4.309 4.350 -0.000 0.000 0.199 70 E C 0.602 177.233 176.600 0.051 0.000 1.069 70 E CA 0.609 57.060 56.400 0.084 0.000 0.876 70 E CB -0.498 29.235 29.700 0.056 0.000 0.843 70 E HN 0.331 nan 8.360 nan 0.000 0.530 71 c N 0.861 119.483 118.600 0.037 0.000 2.863 71 c HA 0.226 4.796 4.570 -0.000 0.000 0.284 71 c C 1.469 175.585 174.090 0.043 0.000 1.426 71 c CA -0.998 55.357 56.329 0.043 0.000 1.782 71 c CB -0.422 42.136 42.510 0.081 0.000 2.554 71 c HN 0.189 nan 8.230 nan 0.000 0.566 72 D N 2.993 123.400 120.400 0.011 0.000 2.158 72 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 72 D C -0.558 175.756 176.300 0.023 0.000 0.995 72 D CA 1.649 55.648 54.000 -0.003 0.000 0.846 72 D CB -1.173 39.599 40.800 -0.048 0.000 0.941 72 D HN 0.309 nan 8.370 nan 0.000 0.456 73 P HA -0.085 nan 4.420 nan 0.000 0.222 73 P C 1.342 178.649 177.300 0.010 0.000 1.142 73 P CA 0.782 63.889 63.100 0.011 0.000 0.788 73 P CB -0.033 31.664 31.700 -0.005 0.000 0.767 74 L N -2.265 118.974 121.223 0.027 0.000 2.446 74 L HA 0.022 4.362 4.340 -0.000 0.000 0.219 74 L C 2.164 179.143 176.870 0.181 0.000 1.116 74 L CA 0.246 55.113 54.840 0.045 0.000 0.844 74 L CB -0.673 41.389 42.059 0.006 0.000 0.970 74 L HN -0.044 nan 8.230 nan 0.000 0.457 75 L N 1.002 122.318 121.223 0.156 0.000 2.089 75 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 75 L C 0.142 177.122 176.870 0.184 0.000 1.079 75 L CA 1.577 56.511 54.840 0.158 0.000 0.758 75 L CB -1.817 40.265 42.059 0.038 0.000 0.891 75 L HN 0.359 nan 8.230 nan 0.000 0.433 76 P HA 0.017 nan 4.420 nan 0.000 0.230 76 P C 0.502 177.919 177.300 0.195 0.000 1.168 76 P CA 0.430 63.618 63.100 0.147 0.000 0.793 76 P CB 0.148 31.902 31.700 0.089 0.000 0.851 77 V N 2.392 122.425 119.914 0.199 0.000 2.493 77 V HA 0.003 4.123 4.120 -0.000 0.000 0.292 77 V C 1.808 178.102 176.094 0.333 0.000 1.016 77 V CA 0.647 63.066 62.300 0.199 0.000 1.097 77 V CB -0.088 31.789 31.823 0.091 0.000 0.947 77 V HN 0.112 nan 8.190 nan 0.000 0.479 78 R N 2.272 122.934 120.500 0.270 0.000 2.344 78 R HA 0.194 4.534 4.340 -0.000 0.000 0.209 78 R C 0.409 176.739 176.300 0.050 0.000 0.886 78 R CA 0.518 56.775 56.100 0.262 0.000 1.040 78 R CB 0.774 31.209 30.300 0.225 0.000 1.114 78 R HN 0.797 nan 8.270 nan 0.000 0.547 79 S N -0.447 115.288 115.700 0.059 0.000 2.556 79 S HA 0.656 5.126 4.470 -0.000 0.000 0.271 79 S C -1.434 173.178 174.600 0.021 0.000 1.135 79 S CA -1.039 57.011 58.200 -0.250 0.000 0.858 79 S CB 1.666 64.740 63.200 -0.209 0.000 1.114 79 S HN 0.350 nan 8.310 nan 0.000 0.468 80 W N -0.325 120.883 121.300 -0.153 0.000 3.059 80 W HA 0.671 5.331 4.660 -0.000 0.000 0.329 80 W C 0.251 176.694 176.519 -0.126 0.000 1.246 80 W CA -0.298 56.938 57.345 -0.182 0.000 1.190 80 W CB 0.434 29.736 29.460 -0.263 0.000 1.423 80 W HN 0.723 nan 8.180 nan 0.000 0.571 81 S N -0.465 115.280 115.700 0.075 0.000 2.497 81 S HA 0.361 4.831 4.470 -0.000 0.000 0.218 81 S C -0.206 174.587 174.600 0.322 0.000 1.023 81 S CA 0.860 59.131 58.200 0.120 0.000 0.913 81 S CB -0.313 62.985 63.200 0.164 0.000 0.800 81 S HN 0.970 nan 8.310 nan 0.000 0.505 82 Y N -1.333 119.101 120.300 0.223 0.000 2.702 82 Y HA 0.692 5.242 4.550 -0.000 0.000 0.336 82 Y C -1.713 174.209 175.900 0.036 0.000 1.203 82 Y CA -1.825 56.363 58.100 0.147 0.000 1.072 82 Y CB 0.494 38.976 38.460 0.037 0.000 1.327 82 Y HN -0.039 nan 8.280 nan 0.000 0.456 83 I N 2.736 123.337 120.570 0.052 0.000 2.412 83 I HA 0.608 4.777 4.170 -0.000 0.000 0.296 83 I C -0.944 175.106 176.117 -0.112 0.000 0.987 83 I CA -1.367 59.787 61.300 -0.244 0.000 1.180 83 I CB 1.879 39.679 38.000 -0.332 0.000 1.340 83 I HN 0.472 nan 8.210 nan 0.000 0.455 84 V N 5.613 125.396 119.914 -0.218 0.000 2.444 84 V HA 0.371 4.491 4.120 -0.000 0.000 0.294 84 V C -0.229 175.764 176.094 -0.168 0.000 1.022 84 V CA -0.645 61.581 62.300 -0.122 0.000 0.850 84 V CB 1.635 33.404 31.823 -0.091 0.000 0.992 84 V HN 0.711 nan 8.190 nan 0.000 0.426 85 E N 1.956 122.084 120.200 -0.120 0.000 2.221 85 E HA 0.691 5.040 4.350 -0.000 0.000 0.268 85 E C -0.342 176.210 176.600 -0.080 0.000 0.933 85 E CA -0.533 55.800 56.400 -0.112 0.000 0.809 85 E CB 2.385 32.029 29.700 -0.092 0.000 1.190 85 E HN 0.847 nan 8.360 nan 0.000 0.406 86 T N -1.674 112.838 114.554 -0.070 0.000 2.940 86 T HA 0.358 4.707 4.350 -0.000 0.000 0.288 86 T C -2.229 172.448 174.700 -0.039 0.000 1.045 86 T CA -2.019 60.049 62.100 -0.052 0.000 1.018 86 T CB 1.539 70.376 68.868 -0.051 0.000 1.151 86 T HN 0.070 nan 8.240 nan 0.000 0.529 87 P HA 0.079 nan 4.420 nan 0.000 0.225 87 P C 0.538 177.827 177.300 -0.019 0.000 1.148 87 P CA 0.719 63.807 63.100 -0.020 0.000 0.779 87 P CB -0.080 31.611 31.700 -0.014 0.000 0.780 88 N N -1.871 116.815 118.700 -0.024 0.000 2.280 88 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 88 N C -0.340 175.155 175.510 -0.025 0.000 1.109 88 N CA 0.058 53.095 53.050 -0.022 0.000 0.855 88 N CB -0.177 38.298 38.487 -0.021 0.000 0.974 88 N HN 0.007 nan 8.380 nan 0.000 0.482 89 S N 0.225 115.906 115.700 -0.032 0.000 3.065 89 S HA 0.171 4.641 4.470 -0.000 0.000 0.311 89 S C 0.576 175.163 174.600 -0.022 0.000 1.204 89 S CA -0.345 57.834 58.200 -0.034 0.000 1.040 89 S CB 0.194 63.364 63.200 -0.050 0.000 1.436 89 S HN 0.247 nan 8.310 nan 0.000 0.532 90 E N 1.960 122.149 120.200 -0.017 0.000 2.389 90 E HA 0.028 4.378 4.350 -0.000 0.000 0.199 90 E C -0.440 176.153 176.600 -0.012 0.000 0.978 90 E CA -0.051 56.341 56.400 -0.013 0.000 0.912 90 E CB -0.011 29.683 29.700 -0.010 0.000 0.907 90 E HN 0.645 nan 8.360 nan 0.000 0.494 91 N N 1.572 120.267 118.700 -0.007 0.000 2.434 91 N HA 0.096 4.835 4.740 -0.000 0.000 0.273 91 N C 0.083 175.596 175.510 0.005 0.000 1.210 91 N CA 0.017 53.068 53.050 0.002 0.000 0.992 91 N CB 1.148 39.641 38.487 0.009 0.000 1.355 91 N HN 0.153 nan 8.380 nan 0.000 0.495 92 G N 1.377 110.172 108.800 -0.009 0.000 3.157 92 G HA2 0.282 4.242 3.960 -0.000 0.000 0.206 92 G HA3 0.282 4.242 3.960 -0.000 0.000 0.206 92 G C 0.175 175.073 174.900 -0.002 0.000 1.903 92 G CA -0.555 44.526 45.100 -0.033 0.000 0.771 92 G HN 0.529 nan 8.290 nan 0.000 0.750 93 I N 0.409 120.955 120.570 -0.041 0.000 2.634 93 I HA 0.267 4.436 4.170 -0.000 0.000 0.284 93 I C 1.155 177.339 176.117 0.112 0.000 1.124 93 I CA -0.775 60.537 61.300 0.020 0.000 1.417 93 I CB 1.265 39.232 38.000 -0.054 0.000 1.396 93 I HN 0.387 nan 8.210 nan 0.000 0.571 94 c N 3.123 121.831 118.600 0.178 0.000 2.700 94 c HA 0.258 4.828 4.570 -0.000 0.000 0.297 94 c C 0.801 174.975 174.090 0.140 0.000 1.293 94 c CA -0.420 55.950 56.329 0.068 0.000 1.756 94 c CB -1.335 41.131 42.510 -0.073 0.000 2.210 94 c HN 0.801 nan 8.230 nan 0.000 0.553 95 Y N 4.864 125.278 120.300 0.189 0.000 2.327 95 Y HA 0.473 5.023 4.550 -0.000 0.000 0.336 95 Y C -2.053 174.006 175.900 0.264 0.000 1.035 95 Y CA -2.641 55.601 58.100 0.237 0.000 1.165 95 Y CB 0.796 39.444 38.460 0.314 0.000 1.181 95 Y HN 0.129 nan 8.280 nan 0.000 0.494 96 P HA 0.230 nan 4.420 nan 0.000 0.264 96 P C -0.105 177.310 177.300 0.192 0.000 1.183 96 P CA 0.711 63.839 63.100 0.047 0.000 0.763 96 P CB 1.022 32.667 31.700 -0.091 0.000 0.807 97 G N 1.421 110.325 108.800 0.173 0.000 2.333 97 G HA2 0.249 4.209 3.960 -0.000 0.000 0.288 97 G HA3 0.249 4.209 3.960 -0.000 0.000 0.288 97 G C -2.198 172.778 174.900 0.127 0.000 1.286 97 G CA -0.581 44.598 45.100 0.131 0.000 0.865 97 G HN 0.570 nan 8.290 nan 0.000 0.506 98 D N -0.959 119.477 120.400 0.060 0.000 2.362 98 D HA 0.630 5.270 4.640 -0.000 0.000 0.247 98 D C -1.151 175.204 176.300 0.093 0.000 1.050 98 D CA -0.498 53.546 54.000 0.073 0.000 0.839 98 D CB 1.474 42.289 40.800 0.025 0.000 1.283 98 D HN 0.301 nan 8.370 nan 0.000 0.477 99 F N 4.674 124.627 119.950 0.004 0.000 2.335 99 F HA 0.370 4.897 4.527 -0.000 0.000 0.365 99 F C -0.298 175.511 175.800 0.016 0.000 1.122 99 F CA -1.082 56.915 58.000 -0.005 0.000 1.151 99 F CB 0.295 39.196 39.000 -0.165 0.000 1.282 99 F HN 0.257 nan 8.300 nan 0.000 0.513 100 I N 6.097 126.738 120.570 0.118 0.000 2.618 100 I HA -0.051 4.119 4.170 -0.000 0.000 0.284 100 I C 0.484 176.876 176.117 0.458 0.000 1.146 100 I CA 0.289 61.688 61.300 0.165 0.000 1.425 100 I CB 0.029 37.996 38.000 -0.055 0.000 1.383 100 I HN 0.587 nan 8.210 nan 0.000 0.562 101 D N 4.207 124.844 120.400 0.395 0.000 2.723 101 D HA -0.308 4.332 4.640 -0.000 0.000 0.236 101 D C 0.923 177.557 176.300 0.556 0.000 1.138 101 D CA 0.626 54.901 54.000 0.458 0.000 0.676 101 D CB -1.033 40.037 40.800 0.450 0.000 1.069 101 D HN 0.677 nan 8.370 nan 0.000 0.430 102 Y N 0.925 121.360 120.300 0.225 0.000 2.128 102 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 102 Y C 2.039 177.833 175.900 -0.176 0.000 1.154 102 Y CA 2.417 60.418 58.100 -0.165 0.000 1.149 102 Y CB 0.016 38.279 38.460 -0.328 0.000 0.976 102 Y HN 0.000 nan 8.280 nan 0.000 0.505 103 E N 0.200 120.300 120.200 -0.167 0.000 2.110 103 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 103 E C 2.099 178.588 176.600 -0.186 0.000 0.988 103 E CA 1.472 57.717 56.400 -0.258 0.000 0.804 103 E CB -0.228 29.426 29.700 -0.076 0.000 0.745 103 E HN 0.451 nan 8.360 nan 0.000 0.458 104 E N 0.062 120.259 120.200 -0.006 0.000 2.106 104 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 104 E C 2.041 178.595 176.600 -0.076 0.000 0.984 104 E CA 0.483 56.934 56.400 0.085 0.000 0.806 104 E CB -0.197 29.699 29.700 0.327 0.000 0.750 104 E HN 0.188 nan 8.360 nan 0.000 0.458 105 L N 1.342 122.375 121.223 -0.316 0.000 2.093 105 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 105 L C 2.189 178.727 176.870 -0.553 0.000 1.085 105 L CA 1.599 55.939 54.840 -0.832 0.000 0.755 105 L CB -0.228 41.123 42.059 -1.180 0.000 0.904 105 L HN -0.072 nan 8.230 nan 0.000 0.435 106 R N -0.584 119.594 120.500 -0.537 0.000 2.081 106 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 106 R C 2.198 178.358 176.300 -0.232 0.000 1.131 106 R CA 1.464 57.312 56.100 -0.420 0.000 0.960 106 R CB -0.350 29.644 30.300 -0.509 0.000 0.856 106 R HN 0.355 nan 8.270 nan 0.000 0.436 107 E N 0.526 120.614 120.200 -0.186 0.000 2.153 107 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 107 E C 1.980 178.542 176.600 -0.064 0.000 0.988 107 E CA 1.184 57.530 56.400 -0.090 0.000 0.811 107 E CB 0.121 29.794 29.700 -0.045 0.000 0.746 107 E HN 0.164 nan 8.360 nan 0.000 0.466 108 Q N -0.239 119.501 119.800 -0.101 0.000 2.050 108 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 108 Q C 2.014 177.991 176.000 -0.038 0.000 0.980 108 Q CA 0.820 56.584 55.803 -0.065 0.000 0.840 108 Q CB -0.352 28.308 28.738 -0.129 0.000 0.898 108 Q HN 0.333 nan 8.270 nan 0.000 0.424 109 L N 0.932 122.114 121.223 -0.067 0.000 2.353 109 L HA -0.072 4.268 4.340 -0.000 0.000 0.220 109 L C 1.946 178.895 176.870 0.131 0.000 1.133 109 L CA 1.099 55.974 54.840 0.060 0.000 0.798 109 L CB -0.868 41.222 42.059 0.051 0.000 0.922 109 L HN 0.130 nan 8.230 nan 0.000 0.445 110 S N -0.319 115.411 115.700 0.049 0.000 2.481 110 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 110 S C 1.599 176.238 174.600 0.065 0.000 0.996 110 S CA 1.011 59.249 58.200 0.063 0.000 0.942 110 S CB 0.014 63.221 63.200 0.012 0.000 0.768 110 S HN 0.616 nan 8.310 nan 0.000 0.520 111 S N 0.128 115.847 115.700 0.032 0.000 2.664 111 S HA 0.353 4.822 4.470 -0.000 0.000 0.245 111 S C -0.087 174.480 174.600 -0.055 0.000 1.019 111 S CA -0.540 57.639 58.200 -0.034 0.000 0.996 111 S CB 0.161 63.316 63.200 -0.075 0.000 0.878 111 S HN 0.040 nan 8.310 nan 0.000 0.493 112 V N 3.238 123.172 119.914 0.034 0.000 2.370 112 V HA 0.404 4.524 4.120 -0.000 0.000 0.279 112 V C 1.220 177.189 176.094 -0.208 0.000 1.029 112 V CA -0.006 62.293 62.300 -0.001 0.000 0.870 112 V CB 1.361 33.299 31.823 0.191 0.000 0.984 112 V HN 0.617 nan 8.190 nan 0.000 0.451 113 S N 2.604 118.078 115.700 -0.377 0.000 2.470 113 S HA 0.174 4.644 4.470 -0.000 0.000 0.222 113 S C 0.642 174.624 174.600 -1.031 0.000 1.024 113 S CA 0.365 58.195 58.200 -0.616 0.000 0.931 113 S CB 0.180 63.177 63.200 -0.338 0.000 0.791 113 S HN 1.080 nan 8.310 nan 0.000 0.513 114 S N 0.232 115.465 115.700 -0.779 0.000 2.611 114 S HA 0.706 5.176 4.470 -0.000 0.000 0.270 114 S C -1.319 173.173 174.600 -0.180 0.000 1.131 114 S CA -1.019 56.741 58.200 -0.734 0.000 0.826 114 S CB 0.956 63.920 63.200 -0.393 0.000 1.095 114 S HN 0.897 nan 8.310 nan 0.000 0.461 115 F N -0.995 118.973 119.950 0.029 0.000 2.711 115 F HA 0.890 5.417 4.527 -0.000 0.000 0.313 115 F C -1.329 174.621 175.800 0.251 0.000 1.141 115 F CA -1.214 56.898 58.000 0.187 0.000 0.941 115 F CB 0.660 39.841 39.000 0.302 0.000 1.349 115 F HN 0.924 nan 8.300 nan 0.000 0.464 116 E N 1.010 121.561 120.200 0.584 0.000 2.191 116 E HA 0.463 4.813 4.350 -0.000 0.000 0.263 116 E C -1.196 175.592 176.600 0.313 0.000 0.881 116 E CA -0.992 55.663 56.400 0.425 0.000 0.757 116 E CB 2.432 32.285 29.700 0.254 0.000 1.147 116 E HN 0.801 nan 8.360 nan 0.000 0.414 117 R N 4.511 125.138 120.500 0.211 0.000 2.216 117 R HA 0.352 4.692 4.340 -0.000 0.000 0.332 117 R C -1.187 175.182 176.300 0.115 0.000 1.056 117 R CA -0.348 55.679 56.100 -0.123 0.000 0.901 117 R CB 0.254 30.477 30.300 -0.129 0.000 1.039 117 R HN 0.630 nan 8.270 nan 0.000 0.456 118 F N 0.016 119.890 119.950 -0.128 0.000 2.613 118 F HA 0.440 4.967 4.527 -0.000 0.000 0.314 118 F C -0.808 174.851 175.800 -0.235 0.000 1.075 118 F CA -1.334 56.630 58.000 -0.059 0.000 0.945 118 F CB 1.280 40.219 39.000 -0.100 0.000 1.310 118 F HN 0.325 nan 8.300 nan 0.000 0.467 119 E N 2.494 122.480 120.200 -0.356 0.000 2.104 119 E HA 0.126 4.476 4.350 -0.000 0.000 0.278 119 E C 0.699 176.960 176.600 -0.565 0.000 1.127 119 E CA 0.002 55.947 56.400 -0.759 0.000 0.897 119 E CB 1.301 30.662 29.700 -0.566 0.000 1.043 119 E HN 0.791 nan 8.360 nan 0.000 0.410 120 I N 3.355 123.418 120.570 -0.846 0.000 2.584 120 I HA -0.034 4.136 4.170 -0.000 0.000 0.255 120 I C -0.131 175.447 176.117 -0.899 0.000 1.145 120 I CA 0.833 61.552 61.300 -0.968 0.000 1.462 120 I CB 0.467 37.751 38.000 -1.193 0.000 1.102 120 I HN 0.342 nan 8.210 nan 0.000 0.433 121 F N 1.794 121.535 119.950 -0.348 0.000 2.810 121 F HA 0.409 4.936 4.527 -0.000 0.000 0.373 121 F C -2.403 173.243 175.800 -0.257 0.000 1.174 121 F CA -2.148 55.684 58.000 -0.279 0.000 1.141 121 F CB 0.827 39.715 39.000 -0.186 0.000 1.420 121 F HN -0.172 nan 8.300 nan 0.000 0.518 122 P HA -0.092 nan 4.420 nan 0.000 0.260 122 P C 0.777 178.053 177.300 -0.039 0.000 1.172 122 P CA 0.298 63.334 63.100 -0.106 0.000 0.760 122 P CB 0.872 32.517 31.700 -0.092 0.000 0.773 123 K N 4.389 124.800 120.400 0.019 0.000 2.052 123 K HA -0.229 4.091 4.320 -0.000 0.000 0.215 123 K C 0.082 176.741 176.600 0.098 0.000 1.053 123 K CA 1.766 58.121 56.287 0.114 0.000 0.934 123 K CB -0.099 32.463 32.500 0.104 0.000 0.717 123 K HN 0.513 nan 8.250 nan 0.000 0.450 124 E N -0.388 119.834 120.200 0.036 0.000 2.092 124 E HA 0.198 4.548 4.350 -0.000 0.000 0.271 124 E C -0.355 176.228 176.600 -0.028 0.000 0.919 124 E CA 0.184 56.596 56.400 0.019 0.000 0.760 124 E CB 1.430 31.143 29.700 0.022 0.000 1.106 124 E HN 0.514 nan 8.360 nan 0.000 0.408 125 S N 0.800 116.466 115.700 -0.056 0.000 1.325 125 S HA -0.176 4.294 4.470 -0.000 0.000 0.251 125 S C 1.299 175.783 174.600 -0.194 0.000 0.776 125 S CA 0.491 58.635 58.200 -0.092 0.000 1.037 125 S CB -1.139 62.016 63.200 -0.075 0.000 1.120 125 S HN 0.289 nan 8.310 nan 0.000 0.495 126 S N 0.551 116.041 115.700 -0.350 0.000 2.425 126 S HA 0.240 4.710 4.470 -0.000 0.000 0.225 126 S C 0.050 174.040 174.600 -1.015 0.000 1.024 126 S CA 0.838 58.563 58.200 -0.790 0.000 0.951 126 S CB -0.317 62.208 63.200 -1.126 0.000 0.796 126 S HN 0.758 nan 8.310 nan 0.000 0.498 127 W N 1.321 122.586 121.300 -0.058 0.000 2.148 127 W HA 0.427 5.087 4.660 -0.000 0.000 0.288 127 W C -2.514 174.009 176.519 0.007 0.000 0.920 127 W CA -1.786 55.535 57.345 -0.040 0.000 1.904 127 W CB 0.015 29.419 29.460 -0.094 0.000 2.083 127 W HN 0.061 nan 8.180 nan 0.000 0.398 128 P HA -0.174 nan 4.420 nan 0.000 0.216 128 P C 0.762 178.079 177.300 0.029 0.000 1.150 128 P CA 1.617 64.748 63.100 0.052 0.000 0.837 128 P CB 0.333 32.039 31.700 0.009 0.000 0.786 129 N N -1.064 117.649 118.700 0.021 0.000 2.321 129 N HA 0.066 4.805 4.740 -0.000 0.000 0.242 129 N C -0.125 175.071 175.510 -0.524 0.000 1.141 129 N CA 0.193 53.118 53.050 -0.208 0.000 0.864 129 N CB 0.092 38.420 38.487 -0.265 0.000 1.100 129 N HN 0.371 nan 8.380 nan 0.000 0.510 130 H N -0.318 118.701 119.070 -0.085 0.000 2.961 130 H HA 0.289 4.845 4.556 -0.000 0.000 0.371 130 H C -0.426 174.834 175.328 -0.113 0.000 1.190 130 H CA -0.653 55.286 56.048 -0.182 0.000 1.138 130 H CB 1.668 31.243 29.762 -0.312 0.000 1.816 130 H HN -0.062 nan 8.280 nan 0.000 0.551 131 N N 0.717 119.403 118.700 -0.024 0.000 2.530 131 N HA 0.082 4.822 4.740 -0.000 0.000 0.277 131 N C 0.826 176.299 175.510 -0.061 0.000 1.168 131 N CA 0.234 53.254 53.050 -0.049 0.000 0.979 131 N CB 1.502 39.932 38.487 -0.094 0.000 1.141 131 N HN 0.730 nan 8.380 nan 0.000 0.459 132 T N -2.794 111.730 114.554 -0.050 0.000 3.144 132 T HA 0.060 4.410 4.350 -0.000 0.000 0.290 132 T C 0.461 175.125 174.700 -0.061 0.000 0.966 132 T CA -0.440 61.628 62.100 -0.054 0.000 0.907 132 T CB -0.411 68.474 68.868 0.027 0.000 1.152 132 T HN 0.449 nan 8.240 nan 0.000 0.532 133 N N 1.410 120.057 118.700 -0.089 0.000 2.383 133 N HA 0.240 4.980 4.740 -0.000 0.000 0.192 133 N C 0.978 176.386 175.510 -0.171 0.000 1.141 133 N CA -0.202 52.794 53.050 -0.090 0.000 0.851 133 N CB -0.317 38.127 38.487 -0.072 0.000 0.976 133 N HN 0.459 nan 8.380 nan 0.000 0.465 134 G N 0.367 108.992 108.800 -0.291 0.000 2.305 134 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 134 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 134 G C 0.066 174.746 174.900 -0.368 0.000 1.288 134 G CA 0.135 44.923 45.100 -0.520 0.000 0.901 134 G HN 0.320 nan 8.290 nan 0.000 0.516 135 V N -0.491 119.253 119.914 -0.283 0.000 3.156 135 V HA 0.986 5.106 4.120 -0.000 0.000 0.310 135 V C -0.235 175.927 176.094 0.112 0.000 1.234 135 V CA -0.465 61.844 62.300 0.015 0.000 1.065 135 V CB 1.698 33.553 31.823 0.054 0.000 1.088 135 V HN 1.028 nan 8.190 nan 0.000 0.451 136 T N -0.994 113.735 114.554 0.290 0.000 2.932 136 T HA 0.683 5.033 4.350 -0.000 0.000 0.318 136 T C 0.581 175.419 174.700 0.229 0.000 1.265 136 T CA 0.310 62.607 62.100 0.327 0.000 1.036 136 T CB 1.710 70.960 68.868 0.637 0.000 1.209 136 T HN 1.763 nan 8.240 nan 0.000 0.484 137 A N 2.189 125.112 122.820 0.171 0.000 2.119 137 A HA 0.411 4.731 4.320 -0.000 0.000 0.217 137 A C 2.332 179.978 177.584 0.103 0.000 1.153 137 A CA 1.577 53.680 52.037 0.110 0.000 0.692 137 A CB -0.833 18.212 19.000 0.076 0.000 0.799 137 A HN 1.181 nan 8.150 nan 0.000 0.458 138 A N -1.571 121.335 122.820 0.144 0.000 2.066 138 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 138 A C 1.220 178.846 177.584 0.071 0.000 1.157 138 A CA 1.287 53.380 52.037 0.092 0.000 0.670 138 A CB -0.595 18.451 19.000 0.077 0.000 0.804 138 A HN 0.542 nan 8.150 nan 0.000 0.453 139 c N 1.532 120.186 118.600 0.089 0.000 2.792 139 c HA 0.472 5.042 4.570 -0.000 0.000 0.306 139 c C 1.004 175.120 174.090 0.044 0.000 1.462 139 c CA -0.728 55.590 56.329 -0.019 0.000 1.640 139 c CB -1.745 40.648 42.510 -0.194 0.000 2.434 139 c HN 0.578 nan 8.230 nan 0.000 0.538 140 S N 0.071 115.808 115.700 0.063 0.000 2.603 140 S HA 0.477 4.947 4.470 -0.000 0.000 0.268 140 S C -0.633 174.044 174.600 0.129 0.000 1.317 140 S CA 0.006 58.257 58.200 0.085 0.000 1.012 140 S CB 1.014 64.248 63.200 0.056 0.000 0.926 140 S HN 0.757 nan 8.310 nan 0.000 0.539 141 H N 0.403 119.481 119.070 0.014 0.000 3.042 141 H HA 0.197 4.753 4.556 -0.000 0.000 0.345 141 H C -0.807 174.529 175.328 0.013 0.000 1.052 141 H CA -0.060 55.994 56.048 0.010 0.000 1.311 141 H CB 0.851 30.620 29.762 0.012 0.000 1.810 141 H HN 1.052 nan 8.280 nan 0.000 0.505 142 E N 3.004 122.940 120.200 -0.440 0.000 2.694 142 E HA -0.219 4.131 4.350 -0.000 0.000 0.272 142 E C 0.828 177.363 176.600 -0.108 0.000 1.040 142 E CA 0.796 57.027 56.400 -0.281 0.000 0.809 142 E CB -1.449 28.113 29.700 -0.229 0.000 1.389 142 E HN 1.125 nan 8.360 nan 0.000 0.413 143 G N -0.012 108.744 108.800 -0.074 0.000 2.189 143 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 143 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 143 G C 0.171 175.070 174.900 -0.003 0.000 0.975 143 G CA 1.151 46.233 45.100 -0.029 0.000 0.644 143 G HN 0.278 nan 8.290 nan 0.000 0.537 144 K N 0.361 120.769 120.400 0.012 0.000 2.267 144 K HA 0.608 4.928 4.320 -0.000 0.000 0.246 144 K C 0.060 176.697 176.600 0.062 0.000 0.954 144 K CA -0.612 55.696 56.287 0.034 0.000 0.824 144 K CB 1.645 34.168 32.500 0.038 0.000 1.167 144 K HN 0.076 nan 8.250 nan 0.000 0.431 145 S N 0.966 116.702 115.700 0.060 0.000 2.549 145 S HA 0.113 4.583 4.470 -0.000 0.000 0.286 145 S C -0.071 174.593 174.600 0.106 0.000 1.314 145 S CA -0.100 58.150 58.200 0.084 0.000 1.062 145 S CB 0.752 63.993 63.200 0.068 0.000 0.865 145 S HN 0.574 nan 8.310 nan 0.000 0.498 146 S N 1.145 116.930 115.700 0.142 0.000 3.144 146 S HA 0.878 5.347 4.470 -0.000 0.000 0.325 146 S C -1.869 172.894 174.600 0.272 0.000 1.161 146 S CA -0.566 57.733 58.200 0.166 0.000 0.920 146 S CB 0.752 64.034 63.200 0.136 0.000 1.340 146 S HN 0.522 nan 8.310 nan 0.000 0.681 147 F N 0.069 120.020 119.950 0.002 0.000 2.713 147 F HA 0.563 5.090 4.527 -0.000 0.000 0.311 147 F C -1.656 174.109 175.800 -0.057 0.000 1.141 147 F CA -1.082 56.898 58.000 -0.033 0.000 0.939 147 F CB 0.558 39.624 39.000 0.111 0.000 1.325 147 F HN 0.655 nan 8.300 nan 0.000 0.453 148 Y N 3.454 123.346 120.300 -0.680 0.000 2.903 148 Y HA 0.071 4.621 4.550 -0.000 0.000 0.338 148 Y C 1.591 177.422 175.900 -0.114 0.000 1.265 148 Y CA 0.213 58.059 58.100 -0.424 0.000 1.532 148 Y CB 0.296 38.390 38.460 -0.611 0.000 1.293 148 Y HN 0.321 nan 8.280 nan 0.000 0.609 149 R N 1.356 121.904 120.500 0.079 0.000 2.193 149 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 149 R C 0.369 176.726 176.300 0.096 0.000 1.055 149 R CA 0.646 56.777 56.100 0.053 0.000 0.995 149 R CB -0.210 30.059 30.300 -0.051 0.000 0.893 149 R HN 0.645 nan 8.270 nan 0.000 0.459 150 N N 0.053 118.814 118.700 0.102 0.000 2.236 150 N HA 0.170 4.909 4.740 -0.000 0.000 0.196 150 N C 0.140 175.735 175.510 0.141 0.000 1.114 150 N CA 0.178 53.305 53.050 0.128 0.000 0.859 150 N CB 0.993 39.492 38.487 0.020 0.000 0.982 150 N HN 0.100 nan 8.380 nan 0.000 0.493 151 L N 0.170 121.504 121.223 0.185 0.000 2.309 151 L HA 0.574 4.914 4.340 -0.000 0.000 0.261 151 L C -0.698 176.417 176.870 0.409 0.000 1.021 151 L CA -0.765 54.215 54.840 0.233 0.000 0.823 151 L CB 2.491 44.657 42.059 0.178 0.000 1.366 151 L HN -0.247 nan 8.230 nan 0.000 0.423 152 L N 0.712 122.118 121.223 0.305 0.000 2.409 152 L HA 0.368 4.707 4.340 -0.000 0.000 0.272 152 L C -1.429 175.464 176.870 0.038 0.000 0.980 152 L CA -0.375 54.579 54.840 0.190 0.000 0.826 152 L CB 2.469 44.554 42.059 0.042 0.000 1.268 152 L HN 0.585 nan 8.230 nan 0.000 0.407 153 W N 6.375 127.442 121.300 -0.387 0.000 2.416 153 W HA 0.349 5.009 4.660 -0.000 0.000 0.318 153 W C -1.029 175.289 176.519 -0.335 0.000 1.150 153 W CA -0.867 56.181 57.345 -0.495 0.000 1.392 153 W CB 0.401 29.320 29.460 -0.903 0.000 1.311 153 W HN 0.296 nan 8.180 nan 0.000 0.436 154 L N 7.146 128.436 121.223 0.112 0.000 2.305 154 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 154 L C 0.949 177.982 176.870 0.272 0.000 1.085 154 L CA -0.093 54.728 54.840 -0.032 0.000 0.813 154 L CB 0.970 42.807 42.059 -0.371 0.000 1.157 154 L HN 0.367 nan 8.230 nan 0.000 0.436 155 T N -1.856 112.763 114.554 0.109 0.000 2.838 155 T HA 0.283 4.633 4.350 -0.000 0.000 0.292 155 T C -0.443 174.331 174.700 0.124 0.000 1.113 155 T CA -0.953 61.244 62.100 0.163 0.000 1.008 155 T CB 1.922 70.678 68.868 -0.187 0.000 1.259 155 T HN 0.527 nan 8.240 nan 0.000 0.520 156 E N 0.949 121.249 120.200 0.168 0.000 2.467 156 E HA 0.001 4.351 4.350 -0.000 0.000 0.264 156 E C -0.790 175.787 176.600 -0.039 0.000 1.020 156 E CA 0.273 56.734 56.400 0.103 0.000 0.945 156 E CB 0.491 30.231 29.700 0.066 0.000 0.942 156 E HN 0.724 nan 8.360 nan 0.000 0.449 157 K N 3.693 124.043 120.400 -0.083 0.000 2.579 157 K HA 0.128 4.448 4.320 -0.000 0.000 0.250 157 K C -0.928 175.622 176.600 -0.083 0.000 0.952 157 K CA -0.270 55.956 56.287 -0.102 0.000 0.857 157 K CB 0.447 32.859 32.500 -0.146 0.000 1.123 157 K HN 0.619 nan 8.250 nan 0.000 0.433 158 E N 2.497 122.659 120.200 -0.064 0.000 2.416 158 E HA -0.231 4.119 4.350 -0.000 0.000 0.249 158 E C 0.400 176.977 176.600 -0.039 0.000 1.124 158 E CA 0.638 57.008 56.400 -0.050 0.000 0.732 158 E CB -1.444 28.225 29.700 -0.052 0.000 1.286 158 E HN 1.182 nan 8.360 nan 0.000 0.394 159 G N -0.488 108.292 108.800 -0.032 0.000 2.168 159 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.263 159 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.263 159 G C 0.087 174.989 174.900 0.003 0.000 0.977 159 G CA 0.674 45.764 45.100 -0.015 0.000 0.659 159 G HN 0.690 nan 8.290 nan 0.000 0.533 160 S N -1.251 114.447 115.700 -0.003 0.000 2.541 160 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 160 S C -1.127 173.496 174.600 0.038 0.000 1.112 160 S CA -0.590 57.622 58.200 0.020 0.000 0.925 160 S CB 1.595 64.784 63.200 -0.018 0.000 1.067 160 S HN 0.912 nan 8.310 nan 0.000 0.479 161 Y N 4.558 124.848 120.300 -0.017 0.000 2.749 161 Y HA 0.444 4.994 4.550 -0.000 0.000 0.343 161 Y C -2.631 173.305 175.900 0.061 0.000 1.015 161 Y CA -2.136 55.986 58.100 0.037 0.000 1.270 161 Y CB 1.096 39.643 38.460 0.146 0.000 1.097 161 Y HN 0.489 nan 8.280 nan 0.000 0.571 162 P HA -0.008 nan 4.420 nan 0.000 0.269 162 P C -0.992 176.492 177.300 0.307 0.000 1.209 162 P CA -0.201 62.969 63.100 0.117 0.000 0.776 162 P CB 0.679 32.355 31.700 -0.041 0.000 0.876 163 K N 2.896 123.425 120.400 0.215 0.000 2.416 163 K HA 0.174 4.494 4.320 -0.000 0.000 0.283 163 K C -0.381 176.326 176.600 0.179 0.000 1.037 163 K CA -0.297 56.098 56.287 0.181 0.000 0.995 163 K CB -0.296 32.274 32.500 0.117 0.000 0.938 163 K HN 0.303 nan 8.250 nan 0.000 0.475 164 L N 1.503 122.816 121.223 0.150 0.000 2.334 164 L HA 0.649 4.989 4.340 -0.000 0.000 0.272 164 L C -0.857 176.076 176.870 0.104 0.000 1.020 164 L CA -0.449 54.471 54.840 0.134 0.000 0.812 164 L CB 1.524 43.611 42.059 0.046 0.000 1.264 164 L HN 0.590 nan 8.230 nan 0.000 0.439 165 K N 1.759 122.224 120.400 0.109 0.000 2.652 165 K HA 0.471 4.791 4.320 -0.000 0.000 0.249 165 K C -1.717 174.927 176.600 0.073 0.000 0.986 165 K CA -0.439 55.907 56.287 0.099 0.000 0.867 165 K CB 1.004 33.555 32.500 0.085 0.000 1.201 165 K HN 0.841 nan 8.250 nan 0.000 0.450 166 N N 1.325 120.077 118.700 0.087 0.000 2.225 166 N HA 0.394 5.134 4.740 -0.000 0.000 0.298 166 N C -1.654 174.014 175.510 0.264 0.000 1.076 166 N CA -0.274 52.788 53.050 0.020 0.000 0.792 166 N CB 2.272 40.493 38.487 -0.443 0.000 1.498 166 N HN 0.683 nan 8.380 nan 0.000 0.474 167 S N 0.969 116.874 115.700 0.341 0.000 2.599 167 S HA 0.633 5.103 4.470 -0.000 0.000 0.287 167 S C -1.429 173.421 174.600 0.416 0.000 1.105 167 S CA -0.721 57.716 58.200 0.395 0.000 0.899 167 S CB 2.242 65.560 63.200 0.197 0.000 1.100 167 S HN 0.511 nan 8.310 nan 0.000 0.482 168 Y N 0.935 121.340 120.300 0.175 0.000 2.406 168 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 168 Y C -1.674 174.241 175.900 0.024 0.000 0.975 168 Y CA -1.009 57.085 58.100 -0.009 0.000 1.056 168 Y CB 1.606 39.924 38.460 -0.236 0.000 1.210 168 Y HN 0.681 nan 8.280 nan 0.000 0.448 169 V N 6.010 125.441 119.914 -0.804 0.000 2.370 169 V HA 0.214 4.334 4.120 -0.000 0.000 0.279 169 V C -0.191 175.267 176.094 -1.060 0.000 1.029 169 V CA -0.930 60.982 62.300 -0.647 0.000 0.870 169 V CB 1.091 32.718 31.823 -0.327 0.000 0.984 169 V HN 0.777 nan 8.190 nan 0.000 0.451 170 N N 4.769 123.099 118.700 -0.617 0.000 2.399 170 N HA 0.142 4.882 4.740 -0.000 0.000 0.259 170 N C 0.230 175.644 175.510 -0.159 0.000 1.160 170 N CA 0.232 53.112 53.050 -0.284 0.000 0.946 170 N CB 0.379 38.899 38.487 0.054 0.000 1.156 170 N HN 0.642 nan 8.380 nan 0.000 0.489 171 K N 2.582 122.896 120.400 -0.145 0.000 2.646 171 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 171 K C 0.536 177.089 176.600 -0.079 0.000 1.069 171 K CA -0.341 55.887 56.287 -0.099 0.000 1.067 171 K CB 0.671 33.104 32.500 -0.111 0.000 0.807 171 K HN 0.274 nan 8.250 nan 0.000 0.482 172 K N -0.169 120.191 120.400 -0.067 0.000 2.418 172 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 172 K C 1.147 177.722 176.600 -0.042 0.000 1.035 172 K CA 0.764 56.992 56.287 -0.099 0.000 1.003 172 K CB 0.391 32.810 32.500 -0.134 0.000 0.793 172 K HN 0.455 nan 8.250 nan 0.000 0.494 173 G N 1.807 110.597 108.800 -0.017 0.000 2.148 173 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.254 173 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.254 173 G C -0.016 174.896 174.900 0.021 0.000 0.981 173 G CA 0.775 45.874 45.100 -0.001 0.000 0.670 173 G HN 0.357 nan 8.290 nan 0.000 0.528 174 K N -0.538 119.885 120.400 0.038 0.000 2.522 174 K HA 0.439 4.758 4.320 -0.000 0.000 0.275 174 K C -0.469 176.193 176.600 0.102 0.000 1.006 174 K CA -1.054 55.272 56.287 0.065 0.000 0.890 174 K CB 1.649 34.191 32.500 0.070 0.000 1.475 174 K HN 0.182 nan 8.250 nan 0.000 0.441 175 E N 0.996 121.266 120.200 0.117 0.000 2.413 175 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 175 E C -0.866 175.853 176.600 0.198 0.000 1.015 175 E CA -0.090 56.400 56.400 0.151 0.000 0.916 175 E CB 0.896 30.683 29.700 0.146 0.000 0.947 175 E HN 0.075 nan 8.360 nan 0.000 0.440 176 V N 4.502 124.558 119.914 0.236 0.000 2.378 176 V HA 0.127 4.247 4.120 -0.000 0.000 0.288 176 V C -0.569 175.687 176.094 0.270 0.000 1.016 176 V CA -0.793 61.681 62.300 0.290 0.000 0.840 176 V CB 1.322 33.370 31.823 0.375 0.000 0.994 176 V HN 0.464 nan 8.190 nan 0.000 0.431 177 L N 7.853 129.236 121.223 0.267 0.000 2.315 177 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 177 L C -0.334 176.701 176.870 0.274 0.000 1.089 177 L CA 0.617 55.623 54.840 0.277 0.000 0.833 177 L CB 1.046 43.227 42.059 0.203 0.000 1.170 177 L HN 0.426 nan 8.230 nan 0.000 0.442 178 V N 6.729 126.840 119.914 0.329 0.000 2.495 178 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 178 V C -0.152 176.230 176.094 0.480 0.000 1.031 178 V CA -0.531 61.982 62.300 0.355 0.000 0.871 178 V CB 1.543 33.620 31.823 0.423 0.000 0.988 178 V HN 0.630 nan 8.190 nan 0.000 0.432 179 L N 4.740 126.194 121.223 0.384 0.000 2.341 179 L HA 0.884 5.224 4.340 -0.000 0.000 0.267 179 L C -0.653 176.443 176.870 0.376 0.000 1.009 179 L CA -0.082 54.910 54.840 0.255 0.000 0.819 179 L CB 1.959 44.072 42.059 0.091 0.000 1.323 179 L HN 0.886 nan 8.230 nan 0.000 0.425 180 W N 0.461 121.821 121.300 0.101 0.000 2.989 180 W HA 0.843 5.503 4.660 -0.000 0.000 0.344 180 W C -0.908 175.612 176.519 0.002 0.000 1.233 180 W CA -1.082 56.293 57.345 0.050 0.000 1.187 180 W CB 0.848 30.409 29.460 0.167 0.000 1.443 180 W HN 0.662 nan 8.180 nan 0.000 0.573 181 G N 0.970 109.835 108.800 0.108 0.000 2.658 181 G HA2 0.766 4.726 3.960 -0.000 0.000 0.292 181 G HA3 0.766 4.726 3.960 -0.000 0.000 0.292 181 G C -2.113 172.732 174.900 -0.091 0.000 1.320 181 G CA -1.117 43.894 45.100 -0.148 0.000 0.933 181 G HN 0.516 nan 8.290 nan 0.000 0.476 182 I N 1.154 121.606 120.570 -0.195 0.000 2.447 182 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 182 I C -0.545 175.369 176.117 -0.337 0.000 1.023 182 I CA -0.725 60.427 61.300 -0.246 0.000 1.083 182 I CB 1.511 39.407 38.000 -0.172 0.000 1.245 182 I HN 0.581 nan 8.210 nan 0.000 0.434 183 H N 6.617 125.402 119.070 -0.474 0.000 2.502 183 H HA 0.353 4.909 4.556 -0.000 0.000 0.327 183 H C -1.042 174.048 175.328 -0.398 0.000 1.099 183 H CA -0.258 55.567 56.048 -0.373 0.000 1.323 183 H CB 0.994 30.584 29.762 -0.287 0.000 1.450 183 H HN 0.499 nan 8.280 nan 0.000 0.502 184 H N 6.031 124.700 119.070 -0.668 0.000 2.792 184 H HA 0.225 4.781 4.556 -0.000 0.000 0.298 184 H C -2.415 172.654 175.328 -0.433 0.000 1.042 184 H CA -1.722 54.090 56.048 -0.392 0.000 1.300 184 H CB 1.442 31.109 29.762 -0.159 0.000 1.431 184 H HN 0.500 nan 8.280 nan 0.000 0.496 185 P HA -0.007 nan 4.420 nan 0.000 0.270 185 P C -1.670 175.689 177.300 0.097 0.000 1.223 185 P CA -1.093 62.060 63.100 0.088 0.000 0.785 185 P CB 0.943 32.773 31.700 0.216 0.000 0.923 186 P HA -0.029 nan 4.420 nan 0.000 0.235 186 P C -0.423 176.923 177.300 0.076 0.000 1.177 186 P CA 1.183 64.338 63.100 0.092 0.000 0.785 186 P CB 0.370 32.129 31.700 0.098 0.000 0.885 187 N N -1.390 117.360 118.700 0.083 0.000 2.494 187 N HA 0.071 4.810 4.740 -0.000 0.000 0.270 187 N C 0.632 176.184 175.510 0.070 0.000 1.285 187 N CA -0.390 52.699 53.050 0.066 0.000 0.812 187 N CB 1.086 39.606 38.487 0.054 0.000 1.557 187 N HN -0.271 nan 8.380 nan 0.000 0.487 188 S N 0.221 115.955 115.700 0.057 0.000 2.399 188 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 188 S C 1.673 176.302 174.600 0.049 0.000 1.022 188 S CA 1.233 59.466 58.200 0.055 0.000 0.983 188 S CB -0.284 62.942 63.200 0.043 0.000 0.803 188 S HN 0.651 nan 8.310 nan 0.000 0.480 189 K N 1.941 122.365 120.400 0.040 0.000 2.026 189 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 189 K C 2.218 178.831 176.600 0.022 0.000 1.048 189 K CA 1.974 58.276 56.287 0.026 0.000 0.929 189 K CB -0.682 31.831 32.500 0.021 0.000 0.713 189 K HN 0.622 nan 8.250 nan 0.000 0.439 190 E N -0.262 119.962 120.200 0.039 0.000 2.110 190 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 190 E C 1.999 178.616 176.600 0.029 0.000 0.988 190 E CA 1.227 57.648 56.400 0.035 0.000 0.804 190 E CB -0.102 29.651 29.700 0.089 0.000 0.745 190 E HN 0.378 nan 8.360 nan 0.000 0.458 191 Q N 1.030 120.885 119.800 0.091 0.000 2.096 191 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 191 Q C 1.981 178.031 176.000 0.085 0.000 0.982 191 Q CA 2.293 58.190 55.803 0.157 0.000 0.850 191 Q CB -0.246 28.585 28.738 0.155 0.000 0.901 191 Q HN 0.396 nan 8.270 nan 0.000 0.422 192 Q N -0.831 118.992 119.800 0.038 0.000 2.083 192 Q HA -0.112 4.227 4.340 -0.000 0.000 0.198 192 Q C 1.633 177.613 176.000 -0.032 0.000 0.969 192 Q CA 1.332 57.145 55.803 0.016 0.000 0.838 192 Q CB -0.040 28.709 28.738 0.018 0.000 0.900 192 Q HN 0.471 nan 8.270 nan 0.000 0.436 193 N N 0.406 119.072 118.700 -0.058 0.000 2.104 193 N HA -0.154 4.585 4.740 -0.000 0.000 0.190 193 N C 1.801 177.204 175.510 -0.177 0.000 1.024 193 N CA 1.217 54.210 53.050 -0.094 0.000 0.853 193 N CB -0.150 38.284 38.487 -0.088 0.000 1.008 193 N HN 0.314 nan 8.380 nan 0.000 0.424 194 L N -1.160 119.872 121.223 -0.318 0.000 2.127 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.203 194 L C 0.942 177.432 176.870 -0.634 0.000 1.080 194 L CA 0.917 55.377 54.840 -0.633 0.000 0.768 194 L CB -0.183 41.221 42.059 -1.092 0.000 0.924 194 L HN 0.164 nan 8.230 nan 0.000 0.444 195 Y N -1.669 118.640 120.300 0.015 0.000 2.588 195 Y HA 0.175 4.724 4.550 -0.000 0.000 0.247 195 Y C 1.585 177.450 175.900 -0.058 0.000 1.157 195 Y CA -0.089 57.964 58.100 -0.079 0.000 1.215 195 Y CB 0.344 38.594 38.460 -0.350 0.000 1.245 195 Y HN 0.121 nan 8.280 nan 0.000 0.534 196 Q N 0.820 120.667 119.800 0.079 0.000 1.942 196 Q HA -0.356 3.984 4.340 -0.000 0.000 0.173 196 Q C -0.782 175.250 176.000 0.055 0.000 2.935 196 Q CA 2.046 57.889 55.803 0.068 0.000 0.188 196 Q CB -1.536 27.265 28.738 0.105 0.000 0.219 196 Q HN 0.584 nan 8.270 nan 0.000 0.363 197 N N 1.854 120.581 118.700 0.044 0.000 2.483 197 N HA 0.088 4.828 4.740 -0.000 0.000 0.264 197 N C 0.388 175.916 175.510 0.029 0.000 1.197 197 N CA 0.920 53.986 53.050 0.026 0.000 0.927 197 N CB 0.772 39.258 38.487 -0.002 0.000 1.065 197 N HN 0.416 nan 8.380 nan 0.000 0.461 198 E N 1.894 122.115 120.200 0.036 0.000 2.158 198 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 198 E C -0.352 176.271 176.600 0.038 0.000 0.982 198 E CA 0.640 57.064 56.400 0.041 0.000 0.823 198 E CB 0.254 29.976 29.700 0.037 0.000 0.766 198 E HN 0.450 nan 8.360 nan 0.000 0.468 199 N N 1.083 119.806 118.700 0.038 0.000 3.112 199 N HA 0.231 4.971 4.740 -0.000 0.000 0.270 199 N C -1.062 174.485 175.510 0.062 0.000 1.385 199 N CA -0.022 53.057 53.050 0.048 0.000 0.986 199 N CB 1.398 39.916 38.487 0.052 0.000 1.261 199 N HN 0.107 nan 8.380 nan 0.000 0.495 200 A N 1.317 124.143 122.820 0.011 0.000 2.259 200 A HA 0.685 5.005 4.320 -0.000 0.000 0.278 200 A C -0.582 177.032 177.584 0.051 0.000 1.107 200 A CA -0.130 51.876 52.037 -0.052 0.000 0.828 200 A CB 0.424 19.285 19.000 -0.233 0.000 1.111 200 A HN 0.530 nan 8.150 nan 0.000 0.498 201 Y N -3.451 116.796 120.300 -0.089 0.000 2.641 201 Y HA 0.626 5.176 4.550 -0.000 0.000 0.333 201 Y C -1.528 174.351 175.900 -0.034 0.000 1.174 201 Y CA -1.375 56.700 58.100 -0.043 0.000 1.057 201 Y CB 0.649 39.097 38.460 -0.021 0.000 1.322 201 Y HN 0.508 nan 8.280 nan 0.000 0.457 202 V N 2.216 122.221 119.914 0.152 0.000 2.709 202 V HA 0.730 4.850 4.120 -0.000 0.000 0.308 202 V C -0.847 175.455 176.094 0.347 0.000 1.062 202 V CA -0.479 61.878 62.300 0.094 0.000 0.901 202 V CB 1.777 33.609 31.823 0.016 0.000 1.003 202 V HN 0.901 nan 8.190 nan 0.000 0.425 203 S N 3.320 119.150 115.700 0.216 0.000 2.521 203 S HA 0.857 5.327 4.470 -0.000 0.000 0.295 203 S C -1.328 173.237 174.600 -0.059 0.000 1.098 203 S CA -0.425 57.862 58.200 0.146 0.000 0.999 203 S CB 1.701 65.002 63.200 0.168 0.000 1.034 203 S HN 0.530 nan 8.310 nan 0.000 0.483 204 V N 5.046 124.898 119.914 -0.103 0.000 2.569 204 V HA 0.731 4.851 4.120 -0.000 0.000 0.301 204 V C -0.529 175.490 176.094 -0.125 0.000 1.044 204 V CA -0.570 61.484 62.300 -0.410 0.000 0.874 204 V CB 1.427 32.819 31.823 -0.719 0.000 1.002 204 V HN 0.943 nan 8.190 nan 0.000 0.424 205 V N 1.758 121.586 119.914 -0.144 0.000 3.049 205 V HA 1.035 5.155 4.120 -0.000 0.000 0.309 205 V C -0.332 175.782 176.094 0.034 0.000 1.148 205 V CA -0.007 62.294 62.300 0.002 0.000 0.990 205 V CB 1.956 33.757 31.823 -0.036 0.000 1.039 205 V HN 0.971 nan 8.190 nan 0.000 0.430 206 T N -0.934 113.680 114.554 0.100 0.000 2.591 206 T HA 0.459 4.809 4.350 -0.000 0.000 0.274 206 T C 0.808 175.552 174.700 0.073 0.000 0.945 206 T CA 0.257 62.414 62.100 0.094 0.000 1.087 206 T CB 1.116 70.067 68.868 0.138 0.000 1.416 206 T HN 0.695 nan 8.240 nan 0.000 0.514 207 S N 0.841 116.583 115.700 0.069 0.000 2.461 207 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 207 S C 1.373 176.005 174.600 0.053 0.000 1.005 207 S CA 1.121 59.350 58.200 0.048 0.000 0.942 207 S CB -0.712 62.514 63.200 0.043 0.000 0.776 207 S HN 0.844 nan 8.310 nan 0.000 0.514 208 N N -1.327 117.425 118.700 0.087 0.000 2.194 208 N HA 0.140 4.880 4.740 -0.000 0.000 0.231 208 N C -0.569 175.021 175.510 0.134 0.000 1.247 208 N CA -0.378 52.725 53.050 0.088 0.000 0.884 208 N CB 0.343 38.885 38.487 0.090 0.000 1.146 208 N HN 0.268 nan 8.380 nan 0.000 0.516 209 Y N 1.324 121.627 120.300 0.006 0.000 2.442 209 Y HA 0.533 5.083 4.550 -0.000 0.000 0.344 209 Y C -1.639 174.245 175.900 -0.028 0.000 0.976 209 Y CA -1.112 56.989 58.100 0.001 0.000 1.040 209 Y CB 1.827 40.308 38.460 0.036 0.000 1.228 209 Y HN 0.026 nan 8.280 nan 0.000 0.451 210 N N 5.000 123.308 118.700 -0.654 0.000 2.629 210 N HA 0.311 5.051 4.740 -0.000 0.000 0.277 210 N C -2.010 173.142 175.510 -0.597 0.000 1.188 210 N CA -0.505 52.275 53.050 -0.450 0.000 0.835 210 N CB 1.071 39.411 38.487 -0.245 0.000 1.420 210 N HN 0.878 nan 8.380 nan 0.000 0.542 211 R N 1.966 122.148 120.500 -0.530 0.000 2.698 211 R HA 0.544 4.883 4.340 -0.000 0.000 0.275 211 R C -1.319 174.674 176.300 -0.513 0.000 1.001 211 R CA -0.738 55.026 56.100 -0.560 0.000 0.896 211 R CB 1.772 31.689 30.300 -0.640 0.000 1.218 211 R HN 0.484 nan 8.270 nan 0.000 0.462 212 R N 3.576 123.697 120.500 -0.633 0.000 2.670 212 R HA 0.449 4.789 4.340 -0.000 0.000 0.289 212 R C -1.570 174.352 176.300 -0.632 0.000 0.965 212 R CA -0.425 55.429 56.100 -0.410 0.000 0.899 212 R CB 0.957 31.128 30.300 -0.215 0.000 1.173 212 R HN 0.392 nan 8.270 nan 0.000 0.456 213 F N 0.951 120.894 119.950 -0.012 0.000 2.520 213 F HA 0.410 4.936 4.527 -0.000 0.000 0.322 213 F C -0.022 175.799 175.800 0.036 0.000 1.103 213 F CA -0.678 57.317 58.000 -0.007 0.000 0.926 213 F CB 2.578 41.551 39.000 -0.045 0.000 1.154 213 F HN 0.264 nan 8.300 nan 0.000 0.453 214 T N 3.548 118.230 114.554 0.212 0.000 2.824 214 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 214 T C -2.726 172.089 174.700 0.192 0.000 0.993 214 T CA -1.628 60.565 62.100 0.155 0.000 0.967 214 T CB 1.776 70.703 68.868 0.099 0.000 0.960 214 T HN 0.143 nan 8.240 nan 0.000 0.441 215 P HA 0.199 nan 4.420 nan 0.000 0.268 215 P C -0.585 176.856 177.300 0.234 0.000 1.204 215 P CA -0.195 62.985 63.100 0.133 0.000 0.768 215 P CB 0.461 32.154 31.700 -0.010 0.000 0.842 216 E N 2.832 123.257 120.200 0.376 0.000 2.207 216 E HA 0.297 4.647 4.350 -0.000 0.000 0.250 216 E C -0.592 176.077 176.600 0.114 0.000 0.890 216 E CA -0.650 55.832 56.400 0.137 0.000 0.749 216 E CB 0.742 30.449 29.700 0.013 0.000 1.193 216 E HN 0.288 nan 8.360 nan 0.000 0.423 217 I N 2.747 123.373 120.570 0.093 0.000 2.395 217 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 217 I C 0.134 176.281 176.117 0.050 0.000 1.023 217 I CA 0.103 61.449 61.300 0.077 0.000 1.350 217 I CB 1.342 39.387 38.000 0.076 0.000 1.409 217 I HN 0.569 nan 8.210 nan 0.000 0.507 218 A N 4.590 127.437 122.820 0.046 0.000 2.581 218 A HA 0.487 4.807 4.320 -0.000 0.000 0.294 218 A C -1.114 176.492 177.584 0.036 0.000 1.035 218 A CA -0.916 51.141 52.037 0.034 0.000 0.684 218 A CB 0.569 19.581 19.000 0.020 0.000 1.282 218 A HN 0.592 nan 8.150 nan 0.000 0.417 219 E N 0.964 121.184 120.200 0.032 0.000 2.360 219 E HA 0.448 4.798 4.350 -0.000 0.000 0.269 219 E C -0.175 176.441 176.600 0.027 0.000 1.022 219 E CA 0.123 56.542 56.400 0.033 0.000 0.887 219 E CB 0.637 30.354 29.700 0.028 0.000 0.990 219 E HN 0.482 nan 8.360 nan 0.000 0.426 220 R N 2.944 123.461 120.500 0.030 0.000 2.808 220 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 220 R C -2.589 173.723 176.300 0.020 0.000 0.995 220 R CA -2.158 53.955 56.100 0.022 0.000 0.917 220 R CB 0.673 30.986 30.300 0.022 0.000 1.217 220 R HN 0.338 nan 8.270 nan 0.000 0.471 221 P HA 0.055 nan 4.420 nan 0.000 0.269 221 P C -0.909 176.396 177.300 0.008 0.000 1.215 221 P CA -0.246 62.860 63.100 0.011 0.000 0.780 221 P CB 0.537 32.242 31.700 0.007 0.000 0.898 222 K N 0.826 121.230 120.400 0.006 0.000 2.298 222 K HA 0.376 4.696 4.320 -0.000 0.000 0.280 222 K C -0.762 175.830 176.600 -0.013 0.000 1.032 222 K CA -0.427 55.859 56.287 -0.001 0.000 0.958 222 K CB 0.622 33.123 32.500 0.003 0.000 0.978 222 K HN 0.151 nan 8.250 nan 0.000 0.472 223 V N 4.124 124.019 119.914 -0.032 0.000 2.525 223 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 223 V C 0.244 176.300 176.094 -0.064 0.000 1.034 223 V CA -0.821 61.456 62.300 -0.038 0.000 0.863 223 V CB 1.245 33.046 31.823 -0.037 0.000 0.999 223 V HN 0.858 nan 8.190 nan 0.000 0.423 224 R N 3.163 123.638 120.500 -0.041 0.000 3.525 224 R HA -0.183 4.157 4.340 -0.000 0.000 0.276 224 R C 0.141 176.417 176.300 -0.040 0.000 1.116 224 R CA 0.769 56.845 56.100 -0.040 0.000 0.745 224 R CB -1.169 29.097 30.300 -0.055 0.000 1.185 224 R HN 0.989 nan 8.270 nan 0.000 0.454 225 D N -1.486 118.899 120.400 -0.026 0.000 3.079 225 D HA -0.168 4.472 4.640 -0.000 0.000 0.214 225 D C -0.489 175.805 176.300 -0.010 0.000 1.145 225 D CA 1.418 55.413 54.000 -0.009 0.000 0.958 225 D CB -0.369 40.435 40.800 0.005 0.000 1.117 225 D HN 0.375 nan 8.370 nan 0.000 0.416 226 Q N -0.818 118.951 119.800 -0.053 0.000 2.340 226 Q HA 0.680 5.019 4.340 -0.000 0.000 0.268 226 Q C 0.673 176.658 176.000 -0.025 0.000 1.031 226 Q CA -0.092 55.679 55.803 -0.053 0.000 0.804 226 Q CB 1.939 30.530 28.738 -0.245 0.000 1.286 226 Q HN 0.086 nan 8.270 nan 0.000 0.448 227 A N 2.102 124.951 122.820 0.049 0.000 2.178 227 A HA 0.286 4.606 4.320 -0.000 0.000 0.211 227 A C 0.993 178.639 177.584 0.102 0.000 1.157 227 A CA 0.776 52.849 52.037 0.060 0.000 0.780 227 A CB 0.027 19.068 19.000 0.068 0.000 0.828 227 A HN 0.650 nan 8.150 nan 0.000 0.476 228 G N -0.454 108.460 108.800 0.190 0.000 2.651 228 G HA2 0.496 4.456 3.960 -0.000 0.000 0.260 228 G HA3 0.496 4.456 3.960 -0.000 0.000 0.260 228 G C -0.166 174.909 174.900 0.290 0.000 1.216 228 G CA -0.460 44.833 45.100 0.322 0.000 0.913 228 G HN 0.239 nan 8.290 nan 0.000 0.535 229 R N -0.820 119.887 120.500 0.345 0.000 2.668 229 R HA 0.450 4.790 4.340 -0.000 0.000 0.272 229 R C -1.157 175.338 176.300 0.324 0.000 1.019 229 R CA -0.731 55.557 56.100 0.314 0.000 0.894 229 R CB 2.093 32.466 30.300 0.121 0.000 1.228 229 R HN 0.536 nan 8.270 nan 0.000 0.460 230 M N 2.153 121.896 119.600 0.237 0.000 2.151 230 M HA 0.366 4.846 4.480 -0.000 0.000 0.290 230 M C -1.094 174.886 176.300 -0.532 0.000 0.965 230 M CA -0.667 54.538 55.300 -0.159 0.000 0.930 230 M CB 1.870 34.308 32.600 -0.269 0.000 1.560 230 M HN 0.301 nan 8.290 nan 0.000 0.438 231 N N 2.893 121.339 118.700 -0.423 0.000 2.456 231 N HA 0.428 5.168 4.740 -0.000 0.000 0.288 231 N C -1.710 173.256 175.510 -0.907 0.000 1.059 231 N CA -0.046 52.702 53.050 -0.504 0.000 0.946 231 N CB 1.058 39.483 38.487 -0.103 0.000 1.150 231 N HN 0.414 nan 8.380 nan 0.000 0.479 232 Y N 1.321 121.177 120.300 -0.740 0.000 2.360 232 Y HA 0.453 5.003 4.550 -0.000 0.000 0.337 232 Y C -0.397 174.766 175.900 -1.229 0.000 1.039 232 Y CA -0.689 56.839 58.100 -0.954 0.000 1.109 232 Y CB 0.998 38.721 38.460 -1.229 0.000 1.201 232 Y HN 0.393 nan 8.280 nan 0.000 0.458 233 Y N 1.507 121.347 120.300 -0.768 0.000 2.605 233 Y HA 0.562 5.112 4.550 -0.000 0.000 0.343 233 Y C -0.631 174.656 175.900 -1.021 0.000 1.036 233 Y CA -1.741 55.841 58.100 -0.865 0.000 1.065 233 Y CB 2.036 39.867 38.460 -1.048 0.000 1.288 233 Y HN 0.686 nan 8.280 nan 0.000 0.481 234 W N -0.481 120.453 121.300 -0.610 0.000 3.074 234 W HA 0.757 5.417 4.660 -0.000 0.000 0.332 234 W C -1.942 174.499 176.519 -0.130 0.000 1.253 234 W CA -1.056 56.082 57.345 -0.345 0.000 1.180 234 W CB 1.520 30.947 29.460 -0.055 0.000 1.445 234 W HN 0.634 nan 8.180 nan 0.000 0.573 235 T N 0.869 115.539 114.554 0.194 0.000 2.830 235 T HA 0.506 4.856 4.350 -0.000 0.000 0.322 235 T C -1.836 173.033 174.700 0.281 0.000 1.501 235 T CA -0.656 61.429 62.100 -0.026 0.000 1.036 235 T CB 1.350 69.969 68.868 -0.415 0.000 1.379 235 T HN 0.459 nan 8.240 nan 0.000 0.493 236 L N 3.574 124.941 121.223 0.241 0.000 2.265 236 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 236 L C -0.477 176.511 176.870 0.197 0.000 1.033 236 L CA -0.962 54.036 54.840 0.263 0.000 0.814 236 L CB 1.260 43.481 42.059 0.271 0.000 1.203 236 L HN 0.461 nan 8.230 nan 0.000 0.423 237 L N 5.375 126.726 121.223 0.212 0.000 2.283 237 L HA 0.275 4.615 4.340 -0.000 0.000 0.287 237 L C 0.231 177.204 176.870 0.171 0.000 1.073 237 L CA 0.052 55.008 54.840 0.194 0.000 0.822 237 L CB 0.316 42.525 42.059 0.249 0.000 1.186 237 L HN 0.416 nan 8.230 nan 0.000 0.436 238 K N 5.689 126.168 120.400 0.132 0.000 2.336 238 K HA 0.181 4.500 4.320 -0.000 0.000 0.262 238 K C -2.257 174.395 176.600 0.087 0.000 0.992 238 K CA -1.397 54.954 56.287 0.106 0.000 0.927 238 K CB -0.030 32.521 32.500 0.085 0.000 0.956 238 K HN 0.454 nan 8.250 nan 0.000 0.495 239 P HA -0.072 nan 4.420 nan 0.000 0.264 239 P C 0.519 177.832 177.300 0.021 0.000 1.193 239 P CA 0.947 64.074 63.100 0.045 0.000 0.763 239 P CB 0.549 32.272 31.700 0.038 0.000 0.810 240 G N 1.983 110.779 108.800 -0.007 0.000 2.284 240 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.247 240 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.247 240 G C 0.374 175.256 174.900 -0.029 0.000 1.012 240 G CA 0.184 45.268 45.100 -0.027 0.000 0.618 240 G HN 0.601 nan 8.290 nan 0.000 0.521 241 D N 0.796 121.195 120.400 -0.001 0.000 2.377 241 D HA 0.617 5.257 4.640 -0.000 0.000 0.245 241 D C 0.418 176.711 176.300 -0.011 0.000 1.196 241 D CA 0.672 54.679 54.000 0.011 0.000 0.962 241 D CB 0.820 41.649 40.800 0.049 0.000 1.127 241 D HN 0.111 nan 8.370 nan 0.000 0.471 242 T N 1.310 115.869 114.554 0.009 0.000 2.863 242 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 242 T C -0.342 174.405 174.700 0.078 0.000 1.009 242 T CA -0.572 61.535 62.100 0.011 0.000 0.989 242 T CB 0.970 69.837 68.868 -0.002 0.000 1.004 242 T HN 0.327 nan 8.240 nan 0.000 0.455 243 I N 2.993 123.650 120.570 0.145 0.000 2.433 243 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 243 I C -1.381 174.851 176.117 0.193 0.000 1.001 243 I CA -1.225 60.168 61.300 0.155 0.000 1.119 243 I CB 0.809 38.949 38.000 0.233 0.000 1.289 243 I HN 0.596 nan 8.210 nan 0.000 0.438 244 I N 7.275 127.876 120.570 0.051 0.000 2.436 244 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 244 I C -1.226 174.841 176.117 -0.083 0.000 1.010 244 I CA -0.500 60.853 61.300 0.089 0.000 1.098 244 I CB 1.619 39.651 38.000 0.054 0.000 1.266 244 I HN 0.385 nan 8.210 nan 0.000 0.434 245 F N 4.260 124.228 119.950 0.030 0.000 2.427 245 F HA 0.454 4.981 4.527 -0.000 0.000 0.346 245 F C 0.304 176.086 175.800 -0.031 0.000 1.120 245 F CA -0.464 57.501 58.000 -0.060 0.000 1.033 245 F CB 1.510 40.444 39.000 -0.109 0.000 1.126 245 F HN 0.417 nan 8.300 nan 0.000 0.462 246 E N 2.584 122.833 120.200 0.081 0.000 2.256 246 E HA 0.828 5.178 4.350 -0.000 0.000 0.268 246 E C -1.713 174.852 176.600 -0.059 0.000 0.877 246 E CA -0.741 55.696 56.400 0.060 0.000 0.757 246 E CB 1.889 31.659 29.700 0.115 0.000 1.183 246 E HN 0.769 nan 8.360 nan 0.000 0.418 247 A N 3.288 126.013 122.820 -0.158 0.000 2.597 247 A HA 0.393 4.712 4.320 -0.000 0.000 0.292 247 A C -1.385 176.047 177.584 -0.254 0.000 1.057 247 A CA -0.727 51.089 52.037 -0.368 0.000 0.674 247 A CB 1.167 20.029 19.000 -0.231 0.000 1.278 247 A HN 0.719 nan 8.150 nan 0.000 0.416 248 N N 0.073 118.525 118.700 -0.413 0.000 2.365 248 N HA 0.503 5.243 4.740 -0.000 0.000 0.257 248 N C 0.036 175.127 175.510 -0.698 0.000 1.287 248 N CA 0.412 53.343 53.050 -0.199 0.000 0.882 248 N CB 1.058 39.449 38.487 -0.160 0.000 1.250 248 N HN 2.003 nan 8.380 nan 0.000 0.507 249 G N -0.067 108.175 108.800 -0.929 0.000 2.350 249 G HA2 0.122 4.082 3.960 -0.000 0.000 0.304 249 G HA3 0.122 4.082 3.960 -0.000 0.000 0.304 249 G C -0.537 173.769 174.900 -0.989 0.000 1.421 249 G CA -0.471 43.822 45.100 -1.347 0.000 0.934 249 G HN 0.052 nan 8.290 nan 0.000 0.632 250 N N -2.276 115.445 118.700 -1.632 0.000 2.857 250 N HA -0.209 4.531 4.740 -0.000 0.000 0.242 250 N C 0.474 175.678 175.510 -0.508 0.000 0.983 250 N CA 1.385 53.788 53.050 -1.080 0.000 0.934 250 N CB -0.603 37.450 38.487 -0.725 0.000 1.115 250 N HN 0.979 nan 8.380 nan 0.000 0.593 251 L N 2.340 123.339 121.223 -0.374 0.000 2.319 251 L HA 0.335 4.675 4.340 -0.000 0.000 0.280 251 L C 0.031 176.768 176.870 -0.220 0.000 1.099 251 L CA -0.078 54.613 54.840 -0.249 0.000 0.828 251 L CB 0.515 42.431 42.059 -0.238 0.000 1.150 251 L HN -0.013 nan 8.230 nan 0.000 0.442 252 I N 6.416 126.881 120.570 -0.175 0.000 2.313 252 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 252 I C 0.671 176.748 176.117 -0.066 0.000 1.091 252 I CA -0.319 60.895 61.300 -0.143 0.000 1.216 252 I CB 0.100 38.020 38.000 -0.133 0.000 1.434 252 I HN 0.759 nan 8.210 nan 0.000 0.487 253 A N 9.163 131.854 122.820 -0.216 0.000 2.386 253 A HA 0.566 4.885 4.320 -0.000 0.000 0.248 253 A C -2.317 175.216 177.584 -0.085 0.000 1.082 253 A CA -0.966 50.891 52.037 -0.301 0.000 0.789 253 A CB -0.247 18.331 19.000 -0.704 0.000 1.025 253 A HN 0.390 nan 8.150 nan 0.000 0.490 254 P HA 0.209 nan 4.420 nan 0.000 0.271 254 P C 0.336 177.713 177.300 0.129 0.000 1.216 254 P CA 0.015 63.150 63.100 0.057 0.000 0.776 254 P CB 0.813 32.542 31.700 0.049 0.000 0.881 255 M N 2.413 122.040 119.600 0.045 0.000 2.724 255 M HA 0.219 4.699 4.480 -0.000 0.000 0.231 255 M C -0.663 175.408 176.300 -0.382 0.000 1.568 255 M CA 0.668 55.952 55.300 -0.027 0.000 1.153 255 M CB 0.645 33.305 32.600 0.100 0.000 1.345 255 M HN 0.125 nan 8.290 nan 0.000 0.555 256 Y N 0.535 120.664 120.300 -0.285 0.000 2.429 256 Y HA 0.742 5.292 4.550 -0.000 0.000 0.342 256 Y C -0.167 175.268 175.900 -0.776 0.000 1.004 256 Y CA -0.746 57.019 58.100 -0.558 0.000 1.075 256 Y CB 1.798 39.954 38.460 -0.507 0.000 1.214 256 Y HN 0.217 nan 8.280 nan 0.000 0.455 257 A N 2.027 124.216 122.820 -1.053 0.000 2.483 257 A HA 0.912 5.232 4.320 -0.000 0.000 0.286 257 A C -2.032 174.838 177.584 -1.190 0.000 1.207 257 A CA -0.701 50.736 52.037 -1.000 0.000 0.764 257 A CB 1.048 19.520 19.000 -0.880 0.000 1.341 257 A HN 0.538 nan 8.150 nan 0.000 0.428 258 F N -0.210 119.565 119.950 -0.291 0.000 2.507 258 F HA 0.611 5.138 4.527 -0.000 0.000 0.328 258 F C 0.544 176.419 175.800 0.124 0.000 1.136 258 F CA -0.474 57.407 58.000 -0.199 0.000 0.930 258 F CB 2.121 40.779 39.000 -0.570 0.000 1.166 258 F HN 0.644 nan 8.300 nan 0.000 0.436 259 A N 5.436 128.515 122.820 0.431 0.000 2.310 259 A HA 0.689 5.009 4.320 -0.000 0.000 0.300 259 A C -0.474 177.292 177.584 0.303 0.000 1.269 259 A CA -0.450 51.777 52.037 0.317 0.000 0.909 259 A CB -0.121 18.977 19.000 0.162 0.000 1.144 259 A HN 0.799 nan 8.150 nan 0.000 0.540 260 L N 2.469 123.849 121.223 0.262 0.000 2.375 260 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 260 L C 0.059 177.012 176.870 0.139 0.000 1.107 260 L CA -0.728 54.259 54.840 0.245 0.000 0.806 260 L CB 0.877 43.062 42.059 0.210 0.000 1.146 260 L HN 0.617 nan 8.230 nan 0.000 0.447 261 R N 2.151 122.704 120.500 0.087 0.000 2.534 261 R HA 0.486 4.826 4.340 -0.000 0.000 0.301 261 R C -0.825 175.440 176.300 -0.058 0.000 0.961 261 R CA -0.779 55.324 56.100 0.005 0.000 0.871 261 R CB 1.360 31.646 30.300 -0.024 0.000 1.170 261 R HN 0.371 nan 8.270 nan 0.000 0.446 262 R N 0.814 121.264 120.500 -0.083 0.000 2.500 262 R HA 0.751 5.091 4.340 -0.000 0.000 0.277 262 R C 0.290 176.440 176.300 -0.250 0.000 1.026 262 R CA -0.627 55.373 56.100 -0.167 0.000 1.058 262 R CB 1.562 31.748 30.300 -0.191 0.000 1.078 262 R HN 0.820 nan 8.270 nan 0.000 0.509 263 G N 0.519 109.110 108.800 -0.348 0.000 2.788 263 G HA2 0.682 4.641 3.960 -0.000 0.000 0.293 263 G HA3 0.682 4.641 3.960 -0.000 0.000 0.293 263 G C -1.571 173.019 174.900 -0.516 0.000 1.392 263 G CA -0.513 44.388 45.100 -0.331 0.000 0.810 263 G HN 0.275 nan 8.290 nan 0.000 0.508 264 F N -1.312 118.631 119.950 -0.011 0.000 2.593 264 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 264 F C 1.131 176.935 175.800 0.005 0.000 1.060 264 F CA 0.251 58.252 58.000 0.002 0.000 0.940 264 F CB 2.365 41.366 39.000 0.002 0.000 1.268 264 F HN 1.136 nan 8.300 nan 0.000 0.475 265 G N 0.594 109.521 108.800 0.210 0.000 2.179 265 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 265 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 265 G C 0.304 175.258 174.900 0.090 0.000 0.977 265 G CA 0.370 45.542 45.100 0.121 0.000 0.641 265 G HN 0.820 nan 8.290 nan 0.000 0.533 266 S N -0.396 115.360 115.700 0.093 0.000 2.681 266 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 266 S C 0.575 175.235 174.600 0.099 0.000 1.209 266 S CA 1.070 59.342 58.200 0.121 0.000 0.988 266 S CB 1.409 64.689 63.200 0.132 0.000 1.006 266 S HN 2.008 nan 8.310 nan 0.000 0.558 267 G N 0.246 109.122 108.800 0.126 0.000 2.349 267 G HA2 0.427 4.387 3.960 -0.000 0.000 0.294 267 G HA3 0.427 4.387 3.960 -0.000 0.000 0.294 267 G C -1.925 173.016 174.900 0.069 0.000 1.380 267 G CA -0.836 44.305 45.100 0.069 0.000 0.811 267 G HN 0.729 nan 8.290 nan 0.000 0.519 268 I N 1.176 121.753 120.570 0.011 0.000 2.404 268 I HA 0.583 4.753 4.170 -0.000 0.000 0.293 268 I C 0.246 176.345 176.117 -0.030 0.000 0.992 268 I CA -0.862 60.426 61.300 -0.019 0.000 1.149 268 I CB 1.640 39.602 38.000 -0.063 0.000 1.315 268 I HN 0.638 nan 8.210 nan 0.000 0.446 269 I N 1.403 121.958 120.570 -0.024 0.000 3.002 269 I HA 0.667 4.837 4.170 -0.000 0.000 0.310 269 I C -0.811 175.270 176.117 -0.060 0.000 1.087 269 I CA -0.493 60.773 61.300 -0.056 0.000 1.017 269 I CB 2.566 40.513 38.000 -0.089 0.000 1.226 269 I HN 0.292 nan 8.210 nan 0.000 0.443 270 T N 2.463 116.972 114.554 -0.074 0.000 2.786 270 T HA 0.553 4.902 4.350 -0.000 0.000 0.283 270 T C -0.557 174.097 174.700 -0.078 0.000 0.992 270 T CA -0.485 61.576 62.100 -0.065 0.000 0.954 270 T CB 1.083 69.923 68.868 -0.047 0.000 0.934 270 T HN 0.722 nan 8.240 nan 0.000 0.440 271 S N 2.120 117.781 115.700 -0.064 0.000 2.541 271 S HA 0.468 4.938 4.470 -0.000 0.000 0.271 271 S C -0.115 174.460 174.600 -0.042 0.000 1.133 271 S CA -0.828 57.333 58.200 -0.064 0.000 0.876 271 S CB 0.952 64.112 63.200 -0.067 0.000 1.105 271 S HN 0.745 nan 8.310 nan 0.000 0.470 272 N N 1.993 120.674 118.700 -0.031 0.000 2.187 272 N HA 0.373 5.113 4.740 -0.000 0.000 0.212 272 N C 0.169 175.677 175.510 -0.003 0.000 1.152 272 N CA 0.037 53.077 53.050 -0.017 0.000 0.872 272 N CB 0.626 39.107 38.487 -0.009 0.000 1.025 272 N HN 0.613 nan 8.380 nan 0.000 0.514 273 A N -0.023 122.796 122.820 -0.002 0.000 2.313 273 A HA 0.638 4.958 4.320 -0.000 0.000 0.261 273 A C 0.160 177.766 177.584 0.038 0.000 1.090 273 A CA -0.415 51.638 52.037 0.027 0.000 0.807 273 A CB 0.349 19.362 19.000 0.023 0.000 1.055 273 A HN 0.268 nan 8.150 nan 0.000 0.492 274 S N 0.127 115.876 115.700 0.081 0.000 2.565 274 S HA 0.489 4.959 4.470 -0.000 0.000 0.290 274 S C -0.057 174.607 174.600 0.105 0.000 1.150 274 S CA -0.472 57.765 58.200 0.063 0.000 1.058 274 S CB 1.136 64.362 63.200 0.044 0.000 1.032 274 S HN 0.715 nan 8.310 nan 0.000 0.510 275 M N 3.899 123.496 119.600 -0.004 0.000 2.200 275 M HA 0.252 4.732 4.480 -0.000 0.000 0.355 275 M C -0.683 175.563 176.300 -0.090 0.000 1.283 275 M CA 0.764 56.062 55.300 -0.004 0.000 1.124 275 M CB -0.130 32.434 32.600 -0.060 0.000 1.625 275 M HN 0.641 nan 8.290 nan 0.000 0.463 276 H N 2.319 121.393 119.070 0.006 0.000 2.907 276 H HA 0.334 4.890 4.556 -0.000 0.000 0.361 276 H C -0.744 174.589 175.328 0.008 0.000 1.194 276 H CA -0.801 55.252 56.048 0.007 0.000 1.152 276 H CB 1.524 31.294 29.762 0.013 0.000 1.867 276 H HN 0.537 nan 8.280 nan 0.000 0.561 277 E N 2.057 122.338 120.200 0.134 0.000 2.110 277 E HA 0.155 4.505 4.350 -0.000 0.000 0.300 277 E C -0.275 176.373 176.600 0.080 0.000 1.278 277 E CA -0.110 56.336 56.400 0.077 0.000 1.365 277 E CB -0.751 28.979 29.700 0.049 0.000 1.283 277 E HN 0.366 nan 8.360 nan 0.000 0.490 278 c N 0.029 118.681 118.600 0.087 0.000 2.667 278 c HA 0.713 5.283 4.570 -0.000 0.000 0.323 278 c C 0.084 174.209 174.090 0.059 0.000 1.214 278 c CA -1.314 55.054 56.329 0.064 0.000 1.721 278 c CB 1.032 43.577 42.510 0.059 0.000 2.275 278 c HN 0.363 nan 8.230 nan 0.000 0.491 279 N N -0.041 118.686 118.700 0.046 0.000 2.269 279 N HA 0.786 5.526 4.740 -0.000 0.000 0.304 279 N C -0.868 174.666 175.510 0.040 0.000 1.072 279 N CA 0.281 53.359 53.050 0.046 0.000 0.802 279 N CB 2.215 40.723 38.487 0.035 0.000 1.348 279 N HN 1.062 nan 8.380 nan 0.000 0.484 280 T N 0.457 115.037 114.554 0.043 0.000 2.792 280 T HA 0.407 4.757 4.350 -0.000 0.000 0.303 280 T C -0.228 174.486 174.700 0.023 0.000 1.310 280 T CA -0.430 61.688 62.100 0.029 0.000 1.007 280 T CB 0.975 69.858 68.868 0.025 0.000 1.335 280 T HN 0.504 nan 8.240 nan 0.000 0.504 281 K N -0.016 120.390 120.400 0.009 0.000 2.367 281 K HA 0.310 4.630 4.320 -0.000 0.000 0.195 281 K C 0.019 176.611 176.600 -0.014 0.000 1.060 281 K CA -0.006 56.282 56.287 0.003 0.000 1.022 281 K CB 0.697 33.198 32.500 0.001 0.000 0.894 281 K HN 0.454 nan 8.250 nan 0.000 0.540 282 c N 1.815 120.402 118.600 -0.022 0.000 2.397 282 c HA 0.439 5.009 4.570 -0.000 0.000 0.325 282 c C -1.468 172.579 174.090 -0.071 0.000 1.201 282 c CA -0.484 55.818 56.329 -0.045 0.000 1.377 282 c CB 0.781 43.278 42.510 -0.022 0.000 2.038 282 c HN 0.306 nan 8.230 nan 0.000 0.457 283 Q N 3.314 123.027 119.800 -0.146 0.000 2.353 283 Q HA 0.767 5.107 4.340 -0.000 0.000 0.268 283 Q C -0.102 175.754 176.000 -0.241 0.000 1.045 283 Q CA 0.013 55.693 55.803 -0.206 0.000 0.811 283 Q CB 2.015 30.533 28.738 -0.366 0.000 1.305 283 Q HN 0.920 nan 8.270 nan 0.000 0.447 284 T N 0.029 114.451 114.554 -0.219 0.000 2.926 284 T HA 0.602 4.952 4.350 -0.000 0.000 0.289 284 T C -2.116 172.385 174.700 -0.331 0.000 1.054 284 T CA -2.095 59.837 62.100 -0.279 0.000 1.015 284 T CB 1.435 70.163 68.868 -0.233 0.000 1.167 284 T HN 0.407 nan 8.240 nan 0.000 0.526 285 P HA 0.123 nan 4.420 nan 0.000 0.222 285 P C 1.298 178.424 177.300 -0.291 0.000 1.147 285 P CA 0.722 63.584 63.100 -0.396 0.000 0.790 285 P CB -0.001 31.349 31.700 -0.584 0.000 0.780 286 L N -3.099 117.914 121.223 -0.350 0.000 2.354 286 L HA 0.318 4.658 4.340 -0.000 0.000 0.212 286 L C 1.207 177.871 176.870 -0.344 0.000 1.091 286 L CA 0.383 55.016 54.840 -0.344 0.000 0.828 286 L CB -0.414 41.339 42.059 -0.509 0.000 0.973 286 L HN 0.049 nan 8.230 nan 0.000 0.461 287 G N -0.847 107.776 108.800 -0.295 0.000 2.321 287 G HA2 0.445 4.405 3.960 -0.000 0.000 0.298 287 G HA3 0.445 4.405 3.960 -0.000 0.000 0.298 287 G C -1.769 173.107 174.900 -0.039 0.000 1.385 287 G CA -0.274 44.791 45.100 -0.058 0.000 0.856 287 G HN 0.043 nan 8.290 nan 0.000 0.584 288 A N -0.477 122.364 122.820 0.036 0.000 2.340 288 A HA 0.797 5.117 4.320 -0.000 0.000 0.268 288 A C 0.079 177.696 177.584 0.055 0.000 1.100 288 A CA -0.267 51.782 52.037 0.020 0.000 0.803 288 A CB 0.296 19.312 19.000 0.027 0.000 1.043 288 A HN 0.812 nan 8.150 nan 0.000 0.488 289 I N 1.411 122.000 120.570 0.032 0.000 2.441 289 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 289 I C -0.308 175.826 176.117 0.028 0.000 0.994 289 I CA -0.517 60.811 61.300 0.046 0.000 1.144 289 I CB 2.018 40.044 38.000 0.043 0.000 1.314 289 I HN 0.744 nan 8.210 nan 0.000 0.445 290 N N 4.346 123.063 118.700 0.029 0.000 2.664 290 N HA 0.408 5.148 4.740 -0.000 0.000 0.257 290 N C -1.401 174.119 175.510 0.017 0.000 1.108 290 N CA -0.127 52.933 53.050 0.018 0.000 0.822 290 N CB 1.147 39.643 38.487 0.015 0.000 1.199 290 N HN 0.623 nan 8.380 nan 0.000 0.529 291 S N 1.208 116.916 115.700 0.014 0.000 2.588 291 S HA 0.561 5.031 4.470 -0.000 0.000 0.269 291 S C -0.473 174.128 174.600 0.001 0.000 1.157 291 S CA -0.527 57.680 58.200 0.012 0.000 0.824 291 S CB 0.945 64.158 63.200 0.022 0.000 1.126 291 S HN 0.244 nan 8.310 nan 0.000 0.464 292 S N 1.195 116.894 115.700 -0.003 0.000 2.603 292 S HA 0.373 4.843 4.470 -0.000 0.000 0.232 292 S C 0.193 174.778 174.600 -0.025 0.000 1.016 292 S CA -0.419 57.772 58.200 -0.014 0.000 0.976 292 S CB -0.160 63.033 63.200 -0.012 0.000 0.921 292 S HN 0.578 nan 8.310 nan 0.000 0.516 293 L N 3.244 124.459 121.223 -0.013 0.000 2.467 293 L HA 0.148 4.488 4.340 -0.000 0.000 0.270 293 L C -0.963 175.861 176.870 -0.077 0.000 1.205 293 L CA -1.227 53.603 54.840 -0.018 0.000 0.828 293 L CB 0.120 42.194 42.059 0.025 0.000 1.101 293 L HN 0.019 nan 8.230 nan 0.000 0.479 294 P HA -0.099 nan 4.420 nan 0.000 0.222 294 P C -0.354 176.607 177.300 -0.565 0.000 1.153 294 P CA 1.369 64.208 63.100 -0.435 0.000 0.798 294 P CB 0.240 31.555 31.700 -0.641 0.000 0.796 295 Y N -0.263 120.037 120.300 0.001 0.000 2.630 295 Y HA 0.557 5.107 4.550 -0.000 0.000 0.337 295 Y C 0.406 176.311 175.900 0.009 0.000 1.051 295 Y CA -1.019 57.078 58.100 -0.004 0.000 1.121 295 Y CB 1.292 39.733 38.460 -0.031 0.000 1.299 295 Y HN -0.170 nan 8.280 nan 0.000 0.498 296 Q N -0.190 119.729 119.800 0.200 0.000 2.426 296 Q HA 0.397 4.737 4.340 -0.000 0.000 0.278 296 Q C -1.482 174.578 176.000 0.100 0.000 1.007 296 Q CA -0.958 54.934 55.803 0.148 0.000 0.850 296 Q CB 1.401 30.238 28.738 0.165 0.000 1.427 296 Q HN 0.567 nan 8.270 nan 0.000 0.391 297 N N 1.402 120.160 118.700 0.096 0.000 2.291 297 N HA 0.236 4.976 4.740 -0.000 0.000 0.244 297 N C -0.165 175.528 175.510 0.305 0.000 1.216 297 N CA -0.198 52.873 53.050 0.036 0.000 0.879 297 N CB 0.117 38.571 38.487 -0.055 0.000 1.167 297 N HN 0.724 nan 8.380 nan 0.000 0.515 298 I N -0.616 120.155 120.570 0.334 0.000 2.235 298 I HA -0.018 4.152 4.170 -0.000 0.000 0.241 298 I C 0.423 176.679 176.117 0.232 0.000 1.085 298 I CA 1.000 62.456 61.300 0.260 0.000 1.378 298 I CB -0.078 38.036 38.000 0.189 0.000 1.076 298 I HN 0.285 nan 8.210 nan 0.000 0.415 299 H N -0.368 118.708 119.070 0.010 0.000 3.094 299 H HA 0.152 4.708 4.556 -0.000 0.000 0.346 299 H C -2.282 172.598 175.328 -0.746 0.000 1.238 299 H CA -1.054 54.762 56.048 -0.387 0.000 1.209 299 H CB 2.544 32.161 29.762 -0.242 0.000 1.911 299 H HN -0.241 nan 8.280 nan 0.000 0.540 300 P HA -0.035 nan 4.420 nan 0.000 0.222 300 P C 0.282 177.509 177.300 -0.121 0.000 1.153 300 P CA 0.279 62.973 63.100 -0.676 0.000 0.798 300 P CB 0.902 32.209 31.700 -0.655 0.000 0.796 301 V N 1.021 121.028 119.914 0.155 0.000 2.488 301 V HA 0.222 4.342 4.120 -0.000 0.000 0.277 301 V C 0.471 176.523 176.094 -0.069 0.000 1.046 301 V CA 0.710 63.023 62.300 0.023 0.000 0.986 301 V CB 0.703 32.504 31.823 -0.037 0.000 0.989 301 V HN 0.046 nan 8.190 nan 0.000 0.475 302 T N 6.383 120.892 114.554 -0.075 0.000 2.916 302 T HA 0.595 4.945 4.350 -0.000 0.000 0.298 302 T C -0.825 173.806 174.700 -0.114 0.000 1.031 302 T CA -0.330 61.715 62.100 -0.091 0.000 0.993 302 T CB 1.154 70.001 68.868 -0.035 0.000 1.045 302 T HN 0.316 nan 8.240 nan 0.000 0.454 303 I N 3.243 123.710 120.570 -0.172 0.000 2.418 303 I HA 0.640 4.810 4.170 -0.000 0.000 0.287 303 I C 0.946 176.984 176.117 -0.131 0.000 1.008 303 I CA -0.002 61.187 61.300 -0.186 0.000 1.104 303 I CB 0.653 38.415 38.000 -0.398 0.000 1.264 303 I HN 0.973 nan 8.210 nan 0.000 0.438 304 G N 7.145 115.907 108.800 -0.062 0.000 2.501 304 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.213 304 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.213 304 G C -0.621 174.267 174.900 -0.020 0.000 1.158 304 G CA -0.648 44.433 45.100 -0.032 0.000 1.079 304 G HN 0.560 nan 8.290 nan 0.000 0.586 305 E N 0.282 120.471 120.200 -0.019 0.000 2.186 305 E HA 0.545 4.895 4.350 -0.000 0.000 0.255 305 E C -0.678 175.912 176.600 -0.016 0.000 0.881 305 E CA -0.479 55.912 56.400 -0.015 0.000 0.752 305 E CB 1.303 30.995 29.700 -0.013 0.000 1.176 305 E HN 0.654 nan 8.360 nan 0.000 0.421 306 c N 2.629 121.222 118.600 -0.012 0.000 2.973 306 c HA 0.610 5.180 4.570 -0.000 0.000 0.329 306 c C -2.153 171.937 174.090 -0.001 0.000 1.327 306 c CA -1.524 54.803 56.329 -0.003 0.000 1.632 306 c CB 1.105 43.617 42.510 0.003 0.000 2.098 306 c HN 0.592 nan 8.230 nan 0.000 0.469 307 P HA 0.348 nan 4.420 nan 0.000 0.276 307 P C -1.132 176.193 177.300 0.042 0.000 1.244 307 P CA -0.498 62.600 63.100 -0.003 0.000 0.801 307 P CB 0.455 32.169 31.700 0.022 0.000 1.006 308 K N 1.528 121.941 120.400 0.022 0.000 2.322 308 K HA 0.101 4.421 4.320 -0.000 0.000 0.283 308 K C -0.833 175.890 176.600 0.206 0.000 1.042 308 K CA -0.308 56.043 56.287 0.108 0.000 0.958 308 K CB -0.115 32.439 32.500 0.090 0.000 0.984 308 K HN 0.342 nan 8.250 nan 0.000 0.473 309 Y N 5.268 125.619 120.300 0.085 0.000 2.377 309 Y HA 0.321 4.871 4.550 -0.000 0.000 0.330 309 Y C -0.526 175.418 175.900 0.074 0.000 1.108 309 Y CA -0.088 58.057 58.100 0.074 0.000 1.308 309 Y CB 0.554 39.038 38.460 0.040 0.000 1.216 309 Y HN 0.368 nan 8.280 nan 0.000 0.518 310 V N 4.328 123.844 119.914 -0.664 0.000 3.078 310 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 310 V C 0.166 175.790 176.094 -0.785 0.000 1.138 310 V CA -1.244 60.730 62.300 -0.544 0.000 1.007 310 V CB 2.270 33.911 31.823 -0.303 0.000 1.045 310 V HN 0.800 nan 8.190 nan 0.000 0.432 311 R N 0.315 120.543 120.500 -0.454 0.000 2.297 311 R HA 0.226 4.566 4.340 -0.000 0.000 0.197 311 R C 0.695 176.870 176.300 -0.208 0.000 0.943 311 R CA 0.227 56.143 56.100 -0.307 0.000 1.038 311 R CB 0.119 30.331 30.300 -0.145 0.000 0.957 311 R HN 0.775 nan 8.270 nan 0.000 0.484 312 S N 0.709 116.276 115.700 -0.222 0.000 2.558 312 S HA 0.035 4.505 4.470 -0.000 0.000 0.287 312 S C 1.117 175.644 174.600 -0.121 0.000 1.321 312 S CA 0.048 58.148 58.200 -0.167 0.000 1.048 312 S CB 1.402 64.478 63.200 -0.206 0.000 0.844 312 S HN 0.381 nan 8.310 nan 0.000 0.512 313 A N 2.108 124.877 122.820 -0.084 0.000 2.063 313 A HA 0.270 4.589 4.320 -0.000 0.000 0.211 313 A C 0.762 178.318 177.584 -0.046 0.000 1.177 313 A CA 0.522 52.528 52.037 -0.052 0.000 0.759 313 A CB 0.125 19.102 19.000 -0.038 0.000 0.857 313 A HN 0.685 nan 8.150 nan 0.000 0.468 314 K N -0.276 120.088 120.400 -0.060 0.000 2.543 314 K HA 0.620 4.940 4.320 -0.000 0.000 0.255 314 K C -2.232 174.327 176.600 -0.070 0.000 0.934 314 K CA -0.518 55.740 56.287 -0.050 0.000 0.810 314 K CB 1.241 33.721 32.500 -0.034 0.000 1.315 314 K HN 0.133 nan 8.250 nan 0.000 0.433 315 L N 4.655 125.845 121.223 -0.056 0.000 2.529 315 L HA 0.444 4.784 4.340 -0.000 0.000 0.258 315 L C -0.856 176.008 176.870 -0.011 0.000 1.032 315 L CA -0.556 54.245 54.840 -0.065 0.000 0.899 315 L CB 1.716 43.698 42.059 -0.127 0.000 1.174 315 L HN 0.556 nan 8.230 nan 0.000 0.458 316 R N 3.340 123.835 120.500 -0.008 0.000 2.480 316 R HA 0.635 4.975 4.340 -0.000 0.000 0.306 316 R C -1.174 175.133 176.300 0.012 0.000 0.958 316 R CA -0.587 55.519 56.100 0.010 0.000 0.861 316 R CB 2.071 32.375 30.300 0.006 0.000 1.171 316 R HN 0.506 nan 8.270 nan 0.000 0.445 317 M N 5.429 125.044 119.600 0.024 0.000 2.129 317 M HA 0.227 4.707 4.480 -0.000 0.000 0.348 317 M C -0.725 175.591 176.300 0.027 0.000 1.116 317 M CA -0.736 54.578 55.300 0.024 0.000 1.022 317 M CB 1.641 34.261 32.600 0.033 0.000 1.599 317 M HN 0.483 nan 8.290 nan 0.000 0.449 318 V N 5.623 125.551 119.914 0.023 0.000 2.637 318 V HA 0.234 4.354 4.120 -0.000 0.000 0.296 318 V C 0.809 176.924 176.094 0.035 0.000 1.046 318 V CA 0.997 63.316 62.300 0.032 0.000 1.066 318 V CB 1.338 33.176 31.823 0.025 0.000 0.968 318 V HN 1.108 nan 8.190 nan 0.000 0.483 319 T N 2.674 117.260 114.554 0.054 0.000 3.058 319 T HA 0.361 4.711 4.350 -0.000 0.000 0.247 319 T C 1.098 175.820 174.700 0.038 0.000 0.987 319 T CA 0.497 62.618 62.100 0.036 0.000 1.062 319 T CB -0.241 68.646 68.868 0.031 0.000 1.048 319 T HN 0.950 nan 8.240 nan 0.000 0.468 320 G N 2.403 111.269 108.800 0.111 0.000 2.580 320 G HA2 0.608 4.568 3.960 -0.000 0.000 0.225 320 G HA3 0.608 4.568 3.960 -0.000 0.000 0.225 320 G C -0.206 174.758 174.900 0.107 0.000 1.521 320 G CA -0.407 44.786 45.100 0.155 0.000 1.068 320 G HN 0.709 nan 8.290 nan 0.000 0.564 321 L N -3.229 118.076 121.223 0.136 0.000 2.230 321 L HA 0.686 5.026 4.340 -0.000 0.000 0.255 321 L C 0.429 177.330 176.870 0.050 0.000 1.039 321 L CA -1.351 53.523 54.840 0.056 0.000 0.846 321 L CB 1.509 43.572 42.059 0.007 0.000 1.419 321 L HN 0.376 nan 8.230 nan 0.000 0.435 322 R N 1.672 122.169 120.500 -0.005 0.000 2.473 322 R HA -0.026 4.314 4.340 -0.000 0.000 0.315 322 R C -0.404 175.920 176.300 0.041 0.000 0.972 322 R CA 0.041 56.141 56.100 -0.000 0.000 1.047 322 R CB -0.067 30.210 30.300 -0.037 0.000 0.932 322 R HN 0.686 nan 8.270 nan 0.000 0.411 323 N N 4.912 123.642 118.700 0.050 0.000 2.420 323 N HA 0.097 4.837 4.740 -0.000 0.000 0.262 323 N C -0.941 174.605 175.510 0.061 0.000 1.144 323 N CA -0.051 53.037 53.050 0.062 0.000 0.952 323 N CB 0.483 38.985 38.487 0.026 0.000 1.081 323 N HN 0.528 nan 8.380 nan 0.000 0.480 324 I N 5.545 126.175 120.570 0.099 0.000 2.698 324 I HA 0.239 4.409 4.170 -0.000 0.000 0.276 324 I C -1.630 174.509 176.117 0.036 0.000 1.166 324 I CA -1.635 59.717 61.300 0.086 0.000 1.101 324 I CB 1.679 39.775 38.000 0.160 0.000 1.305 324 I HN 0.427 nan 8.210 nan 0.000 0.526 325 P HA -0.225 nan 4.420 nan 0.000 0.219 325 P C 1.267 178.544 177.300 -0.038 0.000 1.144 325 P CA 1.316 64.395 63.100 -0.035 0.000 0.806 325 P CB 0.250 31.931 31.700 -0.031 0.000 0.771 326 A N -2.111 120.697 122.820 -0.020 0.000 2.910 326 A HA -0.334 3.986 4.320 -0.000 0.000 0.267 326 A C 0.916 178.484 177.584 -0.026 0.000 1.310 326 A CA 1.464 53.487 52.037 -0.024 0.000 0.934 326 A CB -2.264 16.706 19.000 -0.049 0.000 1.057 326 A HN 0.469 nan 8.150 nan 0.000 0.742 327 R N 0.000 120.485 120.500 -0.025 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 327 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535