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_A 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 1.614 116.166 114.554 -0.003 0.000 2.893 6 T HA 0.698 5.048 4.350 0.000 0.000 0.293 6 T C -0.501 174.197 174.700 -0.004 0.000 1.027 6 T CA -0.555 61.542 62.100 -0.004 0.000 0.988 6 T CB 1.627 70.492 68.868 -0.005 0.000 1.043 6 T HN 0.364 nan 8.240 nan 0.000 0.461 7 I N 2.204 122.772 120.570 -0.003 0.000 2.447 7 I HA 0.583 4.753 4.170 0.000 0.000 0.287 7 I C -1.073 175.043 176.117 -0.003 0.000 1.023 7 I CA -0.493 60.806 61.300 -0.002 0.000 1.083 7 I CB 0.503 38.503 38.000 0.000 0.000 1.245 7 I HN 0.695 nan 8.210 nan 0.000 0.434 8 C N 6.975 126.271 119.300 -0.006 0.000 2.493 8 C HA 0.604 5.064 4.460 0.000 0.000 0.326 8 C C -0.229 174.758 174.990 -0.004 0.000 1.200 8 C CA -0.677 58.337 59.018 -0.008 0.000 1.739 8 C CB 1.196 28.925 27.740 -0.019 0.000 2.300 8 C HN 0.519 nan 8.230 nan 0.000 0.500 9 I N 2.596 123.169 120.570 0.004 0.000 2.321 9 I HA 0.678 4.848 4.170 0.000 0.000 0.291 9 I C 0.762 176.888 176.117 0.015 0.000 0.998 9 I CA 0.790 62.102 61.300 0.019 0.000 1.227 9 I CB 0.844 38.865 38.000 0.034 0.000 1.368 9 I HN 0.911 nan 8.210 nan 0.000 0.466 10 G N 4.909 113.713 108.800 0.007 0.000 2.727 10 G HA2 0.690 4.650 3.960 0.000 0.000 0.289 10 G HA3 0.690 4.650 3.960 0.000 0.000 0.289 10 G C -1.844 173.071 174.900 0.025 0.000 1.418 10 G CA -0.543 44.518 45.100 -0.065 0.000 0.818 10 G HN 0.407 nan 8.290 nan 0.000 0.486 11 Y N -1.929 118.390 120.300 0.031 0.000 2.570 11 Y HA 0.757 5.307 4.550 0.000 0.000 0.345 11 Y C 0.063 176.008 175.900 0.075 0.000 1.014 11 Y CA -1.591 56.543 58.100 0.056 0.000 1.063 11 Y CB 0.807 39.296 38.460 0.049 0.000 1.272 11 Y HN 0.802 nan 8.280 nan 0.000 0.477 12 H N 1.249 120.436 119.070 0.195 0.000 2.929 12 H HA 0.534 5.090 4.556 0.000 0.000 0.358 12 H C -0.767 174.668 175.328 0.179 0.000 1.111 12 H CA 0.850 56.980 56.048 0.136 0.000 1.409 12 H CB 0.510 30.351 29.762 0.132 0.000 1.373 12 H HN 1.053 nan 8.280 nan 0.000 0.610 13 A N 3.450 125.861 122.820 -0.682 0.000 2.609 13 A HA 0.557 4.877 4.320 0.000 0.000 0.291 13 A C -1.123 176.125 177.584 -0.560 0.000 1.096 13 A CA -0.277 51.535 52.037 -0.375 0.000 0.684 13 A CB 1.520 20.419 19.000 -0.168 0.000 1.282 13 A HN 1.050 nan 8.150 nan 0.000 0.412 14 N N -1.269 117.303 118.700 -0.213 0.000 3.517 14 N HA 0.218 4.958 4.740 0.000 0.000 0.329 14 N C -0.250 175.226 175.510 -0.057 0.000 1.569 14 N CA 0.010 52.989 53.050 -0.118 0.000 0.852 14 N CB -0.171 38.310 38.487 -0.010 0.000 1.955 14 N HN 0.473 nan 8.380 nan 0.000 0.555 15 N N -1.254 117.424 118.700 -0.037 0.000 2.405 15 N HA 0.118 4.858 4.740 0.000 0.000 0.175 15 N C -0.008 175.484 175.510 -0.029 0.000 1.051 15 N CA 0.194 53.227 53.050 -0.029 0.000 0.899 15 N CB -0.110 38.364 38.487 -0.022 0.000 1.000 15 N HN 0.523 nan 8.380 nan 0.000 0.451 16 S N 0.031 115.706 115.700 -0.041 0.000 2.643 16 S HA -0.068 4.402 4.470 0.000 0.000 0.310 16 S C 0.898 175.481 174.600 -0.027 0.000 1.253 16 S CA 0.718 58.889 58.200 -0.047 0.000 1.047 16 S CB 0.036 63.186 63.200 -0.083 0.000 0.767 16 S HN 0.585 nan 8.310 nan 0.000 0.498 17 T N 0.750 115.291 114.554 -0.023 0.000 3.129 17 T HA 0.256 4.606 4.350 0.000 0.000 0.267 17 T C -0.298 174.396 174.700 -0.010 0.000 1.018 17 T CA -0.629 61.463 62.100 -0.013 0.000 0.903 17 T CB -0.136 68.725 68.868 -0.012 0.000 1.067 17 T HN 0.504 nan 8.240 nan 0.000 0.549 18 D N 3.905 124.297 120.400 -0.013 0.000 2.488 18 D HA 0.300 4.940 4.640 0.000 0.000 0.238 18 D C 0.596 176.897 176.300 0.001 0.000 1.138 18 D CA 0.738 54.734 54.000 -0.006 0.000 0.873 18 D CB 1.164 41.960 40.800 -0.005 0.000 1.183 18 D HN 0.576 nan 8.370 nan 0.000 0.458 19 T N -1.835 112.720 114.554 0.001 0.000 2.907 19 T HA 0.732 5.082 4.350 0.000 0.000 0.292 19 T C -0.169 174.532 174.700 0.002 0.000 1.043 19 T CA -0.911 61.190 62.100 0.002 0.000 1.003 19 T CB 1.559 70.426 68.868 -0.001 0.000 1.084 19 T HN 0.261 nan 8.240 nan 0.000 0.483 20 V N -1.651 118.264 119.914 0.002 0.000 3.188 20 V HA 0.775 4.895 4.120 0.000 0.000 0.305 20 V C -1.768 174.323 176.094 -0.005 0.000 1.232 20 V CA -1.084 61.216 62.300 -0.000 0.000 1.043 20 V CB 2.238 34.064 31.823 0.005 0.000 1.068 20 V HN 0.947 nan 8.190 nan 0.000 0.439 21 D N 1.594 121.989 120.400 -0.009 0.000 2.228 21 D HA 0.788 5.428 4.640 0.000 0.000 0.247 21 D C 0.024 176.317 176.300 -0.012 0.000 0.995 21 D CA 0.179 54.172 54.000 -0.012 0.000 0.903 21 D CB 2.198 42.988 40.800 -0.018 0.000 1.205 21 D HN 1.125 nan 8.370 nan 0.000 0.459 22 T N -3.464 111.083 114.554 -0.012 0.000 2.804 22 T HA 0.349 4.699 4.350 0.000 0.000 0.290 22 T C 1.099 175.791 174.700 -0.013 0.000 1.099 22 T CA -0.686 61.407 62.100 -0.012 0.000 1.011 22 T CB 0.551 69.412 68.868 -0.010 0.000 1.291 22 T HN -0.028 nan 8.240 nan 0.000 0.523 23 V N 0.729 120.636 119.914 -0.013 0.000 2.427 23 V HA -0.021 4.099 4.120 0.000 0.000 0.248 23 V C 2.405 178.492 176.094 -0.012 0.000 1.051 23 V CA 1.444 63.736 62.300 -0.013 0.000 1.048 23 V CB -1.143 30.672 31.823 -0.012 0.000 0.666 23 V HN 0.716 nan 8.190 nan 0.000 0.456 24 L N -0.938 120.278 121.223 -0.011 0.000 2.249 24 L HA 0.230 4.570 4.340 0.000 0.000 0.207 24 L C 1.098 177.962 176.870 -0.009 0.000 1.090 24 L CA 0.706 55.540 54.840 -0.010 0.000 0.802 24 L CB 0.131 42.184 42.059 -0.010 0.000 0.947 24 L HN 0.372 nan 8.230 nan 0.000 0.453 25 E N 0.309 120.503 120.200 -0.010 0.000 2.340 25 E HA 0.365 4.715 4.350 0.000 0.000 0.273 25 E C -1.192 175.402 176.600 -0.009 0.000 0.891 25 E CA -0.661 55.734 56.400 -0.009 0.000 0.757 25 E CB 2.041 31.736 29.700 -0.008 0.000 1.231 25 E HN -0.046 nan 8.360 nan 0.000 0.439 26 K N 2.208 122.603 120.400 -0.009 0.000 2.156 26 K HA 0.372 4.692 4.320 0.000 0.000 0.250 26 K C -0.651 175.945 176.600 -0.007 0.000 0.955 26 K CA -0.889 55.393 56.287 -0.009 0.000 0.855 26 K CB 0.933 33.427 32.500 -0.010 0.000 1.101 26 K HN 0.526 nan 8.250 nan 0.000 0.434 27 N N 0.202 118.898 118.700 -0.007 0.000 2.696 27 N HA -0.152 4.588 4.740 0.000 0.000 0.256 27 N C -1.071 174.437 175.510 -0.002 0.000 1.031 27 N CA 0.391 53.438 53.050 -0.005 0.000 0.730 27 N CB -1.244 37.240 38.487 -0.005 0.000 0.894 27 N HN 0.211 nan 8.380 nan 0.000 0.544 28 V N 1.235 121.148 119.914 -0.001 0.000 2.389 28 V HA 0.123 4.243 4.120 0.000 0.000 0.264 28 V C 1.023 177.120 176.094 0.005 0.000 1.049 28 V CA -0.262 62.039 62.300 0.001 0.000 0.932 28 V CB 1.351 33.174 31.823 -0.000 0.000 1.011 28 V HN 0.261 nan 8.190 nan 0.000 0.475 29 T N 5.858 120.416 114.554 0.007 0.000 2.853 29 T HA 0.376 4.726 4.350 0.000 0.000 0.298 29 T C 0.031 174.742 174.700 0.019 0.000 0.978 29 T CA -0.010 62.096 62.100 0.010 0.000 1.152 29 T CB 0.801 69.674 68.868 0.008 0.000 0.914 29 T HN 0.727 nan 8.240 nan 0.000 0.539 30 V N 0.862 120.791 119.914 0.024 0.000 3.001 30 V HA 0.673 4.793 4.120 0.000 0.000 0.314 30 V C 1.202 177.329 176.094 0.054 0.000 1.099 30 V CA -0.428 61.900 62.300 0.046 0.000 0.989 30 V CB 1.429 33.282 31.823 0.050 0.000 1.040 30 V HN 0.834 nan 8.190 nan 0.000 0.434 31 T N -0.613 114.013 114.554 0.119 0.000 2.812 31 T HA 0.076 4.426 4.350 0.000 0.000 0.264 31 T C 0.579 175.230 174.700 -0.081 0.000 1.042 31 T CA 1.540 63.712 62.100 0.120 0.000 1.140 31 T CB -0.496 68.622 68.868 0.416 0.000 0.870 31 T HN 0.897 nan 8.240 nan 0.000 0.445 32 H N 0.197 119.301 119.070 0.057 0.000 2.895 32 H HA 0.757 5.313 4.556 0.000 0.000 0.373 32 H C -0.500 174.842 175.328 0.022 0.000 1.174 32 H CA -0.357 55.712 56.048 0.034 0.000 1.144 32 H CB 2.244 32.018 29.762 0.020 0.000 1.793 32 H HN 0.494 nan 8.280 nan 0.000 0.551 33 S N 0.033 115.811 115.700 0.129 0.000 2.636 33 S HA 0.642 5.112 4.470 0.000 0.000 0.266 33 S C -1.425 173.210 174.600 0.058 0.000 1.147 33 S CA -0.549 57.696 58.200 0.076 0.000 0.815 33 S CB 0.797 64.026 63.200 0.048 0.000 1.119 33 S HN 0.954 nan 8.310 nan 0.000 0.470 34 V N -0.664 119.277 119.914 0.045 0.000 2.686 34 V HA 0.655 4.775 4.120 0.000 0.000 0.306 34 V C -0.490 175.626 176.094 0.037 0.000 1.065 34 V CA -0.783 61.540 62.300 0.038 0.000 0.894 34 V CB 1.323 33.167 31.823 0.035 0.000 1.004 34 V HN 1.102 nan 8.190 nan 0.000 0.424 35 N N 2.841 121.561 118.700 0.034 0.000 2.514 35 N HA 0.494 5.234 4.740 0.000 0.000 0.277 35 N C 0.121 175.663 175.510 0.054 0.000 1.126 35 N CA -0.685 52.388 53.050 0.039 0.000 0.978 35 N CB 1.427 39.933 38.487 0.031 0.000 1.106 35 N HN 0.845 nan 8.380 nan 0.000 0.461 36 L N 2.781 124.055 121.223 0.084 0.000 2.858 36 L HA 0.269 4.609 4.340 0.000 0.000 0.251 36 L C -0.298 176.686 176.870 0.190 0.000 1.149 36 L CA -0.140 54.779 54.840 0.132 0.000 0.955 36 L CB 0.421 42.603 42.059 0.205 0.000 1.289 36 L HN 0.490 nan 8.230 nan 0.000 0.542 37 L N 1.200 122.502 121.223 0.131 0.000 2.277 37 L HA 0.387 4.727 4.340 0.000 0.000 0.284 37 L C -0.001 176.919 176.870 0.083 0.000 1.028 37 L CA -0.316 54.597 54.840 0.122 0.000 0.835 37 L CB 1.048 43.140 42.059 0.056 0.000 1.215 37 L HN -0.100 nan 8.230 nan 0.000 0.425 38 E N 2.385 122.640 120.200 0.092 0.000 2.257 38 E HA 0.170 4.520 4.350 0.000 0.000 0.278 38 E C -0.202 176.449 176.600 0.086 0.000 1.049 38 E CA 0.134 56.579 56.400 0.075 0.000 0.876 38 E CB 0.734 30.478 29.700 0.074 0.000 1.035 38 E HN 0.625 nan 8.360 nan 0.000 0.419 39 D N 1.431 121.874 120.400 0.070 0.000 2.503 39 D HA 0.111 4.751 4.640 0.000 0.000 0.218 39 D C -0.526 175.818 176.300 0.073 0.000 1.183 39 D CA -0.323 53.725 54.000 0.080 0.000 0.827 39 D CB 0.177 41.008 40.800 0.052 0.000 1.034 39 D HN 0.098 nan 8.370 nan 0.000 0.510 40 S N 0.007 115.738 115.700 0.053 0.000 2.472 40 S HA 0.628 5.098 4.470 0.000 0.000 0.303 40 S C -0.755 173.874 174.600 0.049 0.000 1.099 40 S CA -0.762 57.433 58.200 -0.009 0.000 1.077 40 S CB 1.013 64.196 63.200 -0.028 0.000 1.031 40 S HN 0.586 nan 8.310 nan 0.000 0.487 41 H N -0.443 118.633 119.070 0.011 0.000 2.985 41 H HA 0.593 5.149 4.556 0.000 0.000 0.360 41 H C -0.545 174.776 175.328 -0.011 0.000 1.221 41 H CA -1.184 54.865 56.048 0.002 0.000 1.121 41 H CB 0.636 30.402 29.762 0.007 0.000 1.854 41 H HN 0.611 nan 8.280 nan 0.000 0.551 45 K N 0.080 120.504 120.400 0.039 0.000 2.400 45 K HA 0.748 5.069 4.320 0.000 0.000 0.246 45 K C -0.800 175.842 176.600 0.071 0.000 0.995 45 K CA -0.891 55.412 56.287 0.028 0.000 0.840 45 K CB 2.443 34.882 32.500 -0.102 0.000 1.293 45 K HN -0.028 nan 8.250 nan 0.000 0.445 46 L N 1.709 123.007 121.223 0.125 0.000 2.275 46 L HA 0.418 4.758 4.340 0.000 0.000 0.288 46 L C -0.576 176.388 176.870 0.157 0.000 1.046 46 L CA -0.723 54.200 54.840 0.138 0.000 0.805 46 L CB 0.976 43.115 42.059 0.134 0.000 1.193 46 L HN 0.678 nan 8.230 nan 0.000 0.426 47 c N 1.929 120.634 118.600 0.175 0.000 2.871 47 c HA 0.558 5.128 4.570 0.000 0.000 0.351 47 c C 1.075 175.276 174.090 0.185 0.000 1.338 47 c CA -0.847 55.571 56.329 0.147 0.000 1.686 47 c CB 2.146 44.717 42.510 0.103 0.000 2.135 47 c HN 0.840 nan 8.230 nan 0.000 0.476 48 R N 0.502 121.075 120.500 0.121 0.000 1.523 48 R HA 0.144 4.484 4.340 0.000 0.000 0.081 48 R C 0.466 176.856 176.300 0.150 0.000 0.519 48 R CA -0.392 55.775 56.100 0.112 0.000 2.012 48 R CB -0.266 30.070 30.300 0.060 0.000 0.617 48 R HN 0.556 nan 8.270 nan 0.000 0.747 49 K N 1.285 121.719 120.400 0.057 0.000 3.766 49 K HA -0.237 4.083 4.320 0.000 0.000 0.198 49 K C 0.691 177.312 176.600 0.034 0.000 0.358 49 K CA 0.796 57.106 56.287 0.038 0.000 0.775 49 K CB -1.230 31.290 32.500 0.033 0.000 0.807 49 K HN 0.864 nan 8.250 nan 0.000 0.383 50 G N -0.064 108.759 108.800 0.037 0.000 2.253 50 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 50 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 50 G C 0.097 175.011 174.900 0.024 0.000 0.998 50 G CA -0.036 45.080 45.100 0.027 0.000 0.621 50 G HN 0.288 nan 8.290 nan 0.000 0.524 51 I N 2.167 122.755 120.570 0.030 0.000 2.353 51 I HA 0.680 4.850 4.170 0.000 0.000 0.293 51 I C 0.865 176.989 176.117 0.012 0.000 0.992 51 I CA -0.229 61.080 61.300 0.015 0.000 1.268 51 I CB 1.581 39.584 38.000 0.006 0.000 1.387 51 I HN 0.425 nan 8.210 nan 0.000 0.478 52 A N 8.679 131.488 122.820 -0.018 0.000 2.371 52 A HA 0.676 4.996 4.320 0.000 0.000 0.257 52 A C -2.312 175.179 177.584 -0.156 0.000 1.089 52 A CA -1.144 50.853 52.037 -0.068 0.000 0.794 52 A CB -0.270 18.696 19.000 -0.057 0.000 1.029 52 A HN 0.515 nan 8.150 nan 0.000 0.488 53 P HA 0.312 nan 4.420 nan 0.000 0.278 53 P C -0.879 176.180 177.300 -0.401 0.000 1.266 53 P CA -0.476 62.229 63.100 -0.659 0.000 0.807 53 P CB 0.806 31.603 31.700 -1.506 0.000 1.094 54 L N 1.318 122.260 121.223 -0.468 0.000 2.257 54 L HA 0.266 4.607 4.340 0.000 0.000 0.290 54 L C -0.082 176.465 176.870 -0.538 0.000 1.044 54 L CA 0.118 54.618 54.840 -0.567 0.000 0.810 54 L CB 0.148 41.566 42.059 -1.069 0.000 1.193 54 L HN 0.221 nan 8.230 nan 0.000 0.425 55 Q N 5.736 125.290 119.800 -0.410 0.000 2.390 55 Q HA 0.274 4.614 4.340 0.000 0.000 0.249 55 Q C 0.683 176.477 176.000 -0.343 0.000 0.996 55 Q CA -0.245 55.364 55.803 -0.322 0.000 0.899 55 Q CB 1.453 30.060 28.738 -0.218 0.000 1.216 55 Q HN 0.787 nan 8.270 nan 0.000 0.465 56 L N 1.548 122.550 121.223 -0.368 0.000 2.291 56 L HA -0.057 4.283 4.340 0.000 0.000 0.214 56 L C 1.442 178.194 176.870 -0.197 0.000 1.120 56 L CA 0.848 55.486 54.840 -0.337 0.000 0.799 56 L CB -0.759 41.105 42.059 -0.325 0.000 0.925 56 L HN 1.023 nan 8.230 nan 0.000 0.446 57 G N 1.853 110.556 108.800 -0.162 0.000 2.646 57 G HA2 -0.438 3.522 3.960 0.000 0.000 0.324 57 G HA3 -0.438 3.522 3.960 0.000 0.000 0.324 57 G C 1.002 175.854 174.900 -0.079 0.000 1.195 57 G CA 0.709 45.745 45.100 -0.107 0.000 0.976 57 G HN 0.368 nan 8.290 nan 0.000 0.546 58 K N 1.045 121.409 120.400 -0.060 0.000 2.459 58 K HA 0.234 4.554 4.320 0.000 0.000 0.193 58 K C 0.907 177.486 176.600 -0.035 0.000 1.030 58 K CA 1.087 57.350 56.287 -0.039 0.000 1.026 58 K CB -0.689 31.796 32.500 -0.025 0.000 0.809 58 K HN 0.541 nan 8.250 nan 0.000 0.504 59 c N 2.159 120.730 118.600 -0.049 0.000 2.401 59 c HA 0.472 5.042 4.570 0.000 0.000 0.356 59 c C 0.227 174.293 174.090 -0.040 0.000 1.192 59 c CA -0.822 55.489 56.329 -0.030 0.000 2.028 59 c CB 1.193 43.694 42.510 -0.015 0.000 2.344 59 c HN 0.694 nan 8.230 nan 0.000 0.525 60 N N -0.133 118.564 118.700 -0.004 0.000 2.653 60 N HA 0.455 5.195 4.740 0.000 0.000 0.294 60 N C 0.632 176.191 175.510 0.082 0.000 1.305 60 N CA -0.803 52.253 53.050 0.009 0.000 0.827 60 N CB 0.153 38.652 38.487 0.021 0.000 1.415 60 N HN 0.324 nan 8.380 nan 0.000 0.546 61 I N -0.293 120.349 120.570 0.119 0.000 2.145 61 I HA -0.311 3.859 4.170 0.000 0.000 0.244 61 I C 2.246 178.458 176.117 0.160 0.000 1.075 61 I CA 2.089 63.515 61.300 0.209 0.000 1.332 61 I CB -1.929 36.102 38.000 0.053 0.000 1.033 61 I HN 0.786 nan 8.210 nan 0.000 0.410 62 A N 1.003 123.879 122.820 0.094 0.000 1.865 62 A HA -0.139 4.182 4.320 0.000 0.000 0.217 62 A C 2.549 180.134 177.584 0.002 0.000 1.191 62 A CA 2.134 54.134 52.037 -0.062 0.000 0.623 62 A CB -1.437 17.326 19.000 -0.395 0.000 0.826 62 A HN 0.445 nan 8.150 nan 0.000 0.444 63 G N -1.566 107.251 108.800 0.028 0.000 2.440 63 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 63 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 63 G C 1.369 176.350 174.900 0.135 0.000 1.154 63 G CA 1.240 46.382 45.100 0.070 0.000 0.767 63 G HN 0.709 nan 8.290 nan 0.000 0.552 64 W N 1.403 122.665 121.300 -0.063 0.000 2.353 64 W HA 0.018 4.678 4.660 0.000 0.000 0.319 64 W C 2.271 178.767 176.519 -0.038 0.000 1.207 64 W CA 1.323 58.629 57.345 -0.065 0.000 1.291 64 W CB -0.734 28.651 29.460 -0.124 0.000 1.159 64 W HN 0.127 nan 8.180 nan 0.000 0.478 65 L N 0.307 121.327 121.223 -0.338 0.000 2.141 65 L HA -0.189 4.151 4.340 0.000 0.000 0.209 65 L C 2.499 179.273 176.870 -0.160 0.000 1.094 65 L CA 0.988 55.499 54.840 -0.548 0.000 0.763 65 L CB -0.819 40.889 42.059 -0.585 0.000 0.908 65 L HN 0.079 nan 8.230 nan 0.000 0.437 66 L N -0.569 120.575 121.223 -0.131 0.000 2.179 66 L HA 0.080 4.420 4.340 0.000 0.000 0.208 66 L C 1.281 178.105 176.870 -0.077 0.000 1.096 66 L CA 0.782 55.480 54.840 -0.236 0.000 0.779 66 L CB -0.397 41.299 42.059 -0.605 0.000 0.922 66 L HN 0.480 nan 8.230 nan 0.000 0.443 67 G N 0.908 109.729 108.800 0.036 0.000 2.215 67 G HA2 -0.233 3.727 3.960 0.000 0.000 0.198 67 G HA3 -0.233 3.727 3.960 0.000 0.000 0.198 67 G C -0.063 174.909 174.900 0.119 0.000 1.047 67 G CA -0.248 44.893 45.100 0.069 0.000 0.747 67 G HN 0.305 nan 8.290 nan 0.000 0.495 68 N N 0.607 119.404 118.700 0.161 0.000 2.359 68 N HA 0.121 4.861 4.740 0.000 0.000 0.261 68 N C -0.413 175.074 175.510 -0.039 0.000 1.267 68 N CA -0.803 52.290 53.050 0.072 0.000 0.864 68 N CB 1.084 39.618 38.487 0.080 0.000 1.063 68 N HN 0.098 nan 8.380 nan 0.000 0.474 69 P HA -0.131 nan 4.420 nan 0.000 0.218 69 P C 0.485 177.643 177.300 -0.237 0.000 1.146 69 P CA 1.173 64.122 63.100 -0.252 0.000 0.813 69 P CB 0.269 31.832 31.700 -0.229 0.000 0.778 70 E N -1.675 118.488 120.200 -0.061 0.000 2.516 70 E HA -0.042 4.308 4.350 0.000 0.000 0.199 70 E C 0.633 177.234 176.600 0.002 0.000 1.069 70 E CA 0.627 57.035 56.400 0.014 0.000 0.876 70 E CB -0.517 29.202 29.700 0.032 0.000 0.843 70 E HN 0.339 nan 8.360 nan 0.000 0.530 71 c N 0.820 119.413 118.600 -0.012 0.000 2.863 71 c HA 0.215 4.785 4.570 0.000 0.000 0.284 71 c C 1.466 175.565 174.090 0.015 0.000 1.426 71 c CA -0.959 55.378 56.329 0.015 0.000 1.782 71 c CB -0.389 42.160 42.510 0.066 0.000 2.554 71 c HN 0.194 nan 8.230 nan 0.000 0.566 72 D N 3.009 123.389 120.400 -0.033 0.000 2.158 72 D HA -0.107 4.533 4.640 0.000 0.000 0.197 72 D C -0.537 175.768 176.300 0.009 0.000 0.995 72 D CA 1.670 55.651 54.000 -0.032 0.000 0.846 72 D CB -1.189 39.562 40.800 -0.081 0.000 0.941 72 D HN 0.314 nan 8.370 nan 0.000 0.456 73 P HA -0.086 nan 4.420 nan 0.000 0.220 73 P C 1.414 178.720 177.300 0.010 0.000 1.144 73 P CA 0.793 63.897 63.100 0.007 0.000 0.800 73 P CB -0.035 31.660 31.700 -0.008 0.000 0.772 74 L N -2.141 119.095 121.223 0.022 0.000 2.341 74 L HA -0.025 4.315 4.340 0.000 0.000 0.214 74 L C 2.234 179.211 176.870 0.179 0.000 1.115 74 L CA 0.433 55.296 54.840 0.037 0.000 0.820 74 L CB -0.828 41.227 42.059 -0.006 0.000 0.944 74 L HN -0.047 nan 8.230 nan 0.000 0.452 75 L N 0.864 122.185 121.223 0.164 0.000 2.051 75 L HA -0.200 4.140 4.340 0.000 0.000 0.214 75 L C 0.109 177.100 176.870 0.202 0.000 1.076 75 L CA 1.604 56.549 54.840 0.174 0.000 0.758 75 L CB -1.856 40.232 42.059 0.048 0.000 0.890 75 L HN 0.349 nan 8.230 nan 0.000 0.433 76 P HA 0.008 nan 4.420 nan 0.000 0.231 76 P C 0.463 177.881 177.300 0.198 0.000 1.168 76 P CA 0.485 63.678 63.100 0.154 0.000 0.779 76 P CB 0.109 31.866 31.700 0.095 0.000 0.844 77 V N 2.104 122.144 119.914 0.210 0.000 2.529 77 V HA 0.038 4.159 4.120 0.000 0.000 0.292 77 V C 1.782 178.093 176.094 0.361 0.000 1.028 77 V CA 0.550 62.977 62.300 0.212 0.000 1.074 77 V CB 0.272 32.152 31.823 0.096 0.000 0.958 77 V HN 0.103 nan 8.190 nan 0.000 0.481 78 R N 2.121 122.797 120.500 0.292 0.000 2.394 78 R HA 0.208 4.548 4.340 0.000 0.000 0.220 78 R C 0.410 176.748 176.300 0.064 0.000 0.887 78 R CA 0.471 56.741 56.100 0.283 0.000 1.034 78 R CB 0.896 31.336 30.300 0.233 0.000 1.179 78 R HN 0.786 nan 8.270 nan 0.000 0.561 79 S N -0.338 115.407 115.700 0.076 0.000 2.588 79 S HA 0.684 5.154 4.470 0.000 0.000 0.275 79 S C -1.530 173.101 174.600 0.052 0.000 1.130 79 S CA -0.949 57.117 58.200 -0.224 0.000 0.855 79 S CB 1.765 64.855 63.200 -0.183 0.000 1.116 79 S HN 0.340 nan 8.310 nan 0.000 0.472 80 W N -0.330 120.880 121.300 -0.151 0.000 3.057 80 W HA 0.626 5.286 4.660 0.000 0.000 0.328 80 W C 0.229 176.671 176.519 -0.129 0.000 1.232 80 W CA -0.240 56.996 57.345 -0.181 0.000 1.187 80 W CB 0.339 29.641 29.460 -0.264 0.000 1.417 80 W HN 0.754 nan 8.180 nan 0.000 0.569 81 S N -0.288 115.464 115.700 0.086 0.000 2.483 81 S HA 0.347 4.817 4.470 0.000 0.000 0.221 81 S C -0.126 174.669 174.600 0.325 0.000 1.030 81 S CA 1.018 59.294 58.200 0.126 0.000 0.925 81 S CB -0.326 62.974 63.200 0.167 0.000 0.795 81 S HN 0.997 nan 8.310 nan 0.000 0.511 82 Y N -1.400 119.036 120.300 0.226 0.000 2.662 82 Y HA 0.682 5.232 4.550 0.000 0.000 0.334 82 Y C -1.598 174.322 175.900 0.033 0.000 1.185 82 Y CA -1.811 56.379 58.100 0.150 0.000 1.074 82 Y CB 0.507 38.990 38.460 0.038 0.000 1.330 82 Y HN -0.039 nan 8.280 nan 0.000 0.458 83 I N 2.931 123.523 120.570 0.037 0.000 2.392 83 I HA 0.595 4.765 4.170 0.000 0.000 0.295 83 I C -0.857 175.188 176.117 -0.120 0.000 0.985 83 I CA -1.343 59.800 61.300 -0.260 0.000 1.221 83 I CB 1.772 39.571 38.000 -0.335 0.000 1.366 83 I HN 0.471 nan 8.210 nan 0.000 0.467 84 V N 5.705 125.485 119.914 -0.224 0.000 2.487 84 V HA 0.389 4.509 4.120 0.000 0.000 0.298 84 V C -0.217 175.778 176.094 -0.166 0.000 1.028 84 V CA -0.649 61.578 62.300 -0.122 0.000 0.860 84 V CB 1.785 33.553 31.823 -0.093 0.000 0.991 84 V HN 0.717 nan 8.190 nan 0.000 0.427 85 E N 1.707 121.838 120.200 -0.115 0.000 2.263 85 E HA 0.722 5.072 4.350 0.000 0.000 0.264 85 E C -0.528 176.026 176.600 -0.077 0.000 0.923 85 E CA -0.564 55.772 56.400 -0.107 0.000 0.802 85 E CB 2.506 32.154 29.700 -0.086 0.000 1.228 85 E HN 0.853 nan 8.360 nan 0.000 0.417 86 T N -2.031 112.483 114.554 -0.067 0.000 2.926 86 T HA 0.358 4.708 4.350 0.000 0.000 0.289 86 T C -2.287 172.391 174.700 -0.037 0.000 1.054 86 T CA -2.047 60.023 62.100 -0.050 0.000 1.015 86 T CB 1.569 70.407 68.868 -0.049 0.000 1.167 86 T HN 0.058 nan 8.240 nan 0.000 0.526 87 P HA 0.029 nan 4.420 nan 0.000 0.223 87 P C 0.346 177.635 177.300 -0.018 0.000 1.144 87 P CA 0.844 63.932 63.100 -0.019 0.000 0.783 87 P CB -0.146 31.546 31.700 -0.014 0.000 0.771 88 N N -1.975 116.712 118.700 -0.023 0.000 2.279 88 N HA 0.070 4.810 4.740 0.000 0.000 0.226 88 N C -0.388 175.107 175.510 -0.025 0.000 1.126 88 N CA 0.088 53.126 53.050 -0.021 0.000 0.846 88 N CB -0.171 38.304 38.487 -0.019 0.000 1.050 88 N HN -0.155 nan 8.380 nan 0.000 0.502 89 S N 1.197 116.879 115.700 -0.029 0.000 4.120 89 S HA 0.074 4.544 4.470 0.000 0.000 0.215 89 S C 0.774 175.361 174.600 -0.022 0.000 1.347 89 S CA -0.104 58.076 58.200 -0.033 0.000 0.889 89 S CB 0.033 63.208 63.200 -0.042 0.000 1.585 89 S HN 0.231 nan 8.310 nan 0.000 0.447 90 E N 1.436 121.625 120.200 -0.018 0.000 2.415 90 E HA 0.051 4.401 4.350 0.000 0.000 0.197 90 E C -0.149 176.443 176.600 -0.014 0.000 1.007 90 E CA 0.164 56.555 56.400 -0.015 0.000 0.890 90 E CB 0.042 29.736 29.700 -0.011 0.000 0.891 90 E HN 0.600 nan 8.360 nan 0.000 0.496 91 N N 1.245 119.939 118.700 -0.010 0.000 2.482 91 N HA 0.208 4.948 4.740 0.000 0.000 0.242 91 N C 0.312 175.821 175.510 -0.001 0.000 1.100 91 N CA -0.349 52.700 53.050 -0.002 0.000 0.946 91 N CB 1.093 39.583 38.487 0.005 0.000 1.227 91 N HN 0.042 nan 8.380 nan 0.000 0.508 92 G N 1.949 110.741 108.800 -0.014 0.000 3.306 92 G HA2 0.291 4.251 3.960 0.000 0.000 0.202 92 G HA3 0.291 4.251 3.960 0.000 0.000 0.202 92 G C 0.206 175.100 174.900 -0.009 0.000 1.673 92 G CA -0.536 44.539 45.100 -0.041 0.000 0.776 92 G HN 0.478 nan 8.290 nan 0.000 0.740 93 I N 0.380 120.917 120.570 -0.054 0.000 2.634 93 I HA 0.273 4.443 4.170 0.000 0.000 0.284 93 I C 1.178 177.365 176.117 0.116 0.000 1.124 93 I CA -0.728 60.577 61.300 0.007 0.000 1.417 93 I CB 1.198 39.144 38.000 -0.091 0.000 1.396 93 I HN 0.413 nan 8.210 nan 0.000 0.571 94 c N 2.749 121.467 118.600 0.197 0.000 2.689 94 c HA 0.268 4.839 4.570 0.000 0.000 0.336 94 c C 0.783 174.961 174.090 0.147 0.000 1.304 94 c CA -0.433 55.942 56.329 0.077 0.000 1.860 94 c CB -1.256 41.214 42.510 -0.067 0.000 2.405 94 c HN 0.798 nan 8.230 nan 0.000 0.557 95 Y N 5.037 125.456 120.300 0.197 0.000 2.350 95 Y HA 0.466 5.016 4.550 0.000 0.000 0.340 95 Y C -2.014 174.047 175.900 0.268 0.000 1.006 95 Y CA -2.596 55.650 58.100 0.242 0.000 1.166 95 Y CB 0.749 39.400 38.460 0.318 0.000 1.168 95 Y HN 0.151 nan 8.280 nan 0.000 0.502 96 P HA 0.204 nan 4.420 nan 0.000 0.264 96 P C -0.053 177.383 177.300 0.226 0.000 1.179 96 P CA 0.751 63.897 63.100 0.077 0.000 0.763 96 P CB 1.006 32.668 31.700 -0.062 0.000 0.806 97 G N 1.183 110.099 108.800 0.193 0.000 2.333 97 G HA2 0.255 4.215 3.960 0.000 0.000 0.288 97 G HA3 0.255 4.215 3.960 0.000 0.000 0.288 97 G C -2.196 172.790 174.900 0.143 0.000 1.286 97 G CA -0.547 44.646 45.100 0.155 0.000 0.865 97 G HN 0.577 nan 8.290 nan 0.000 0.506 98 D N -0.868 119.579 120.400 0.078 0.000 2.375 98 D HA 0.623 5.263 4.640 0.000 0.000 0.247 98 D C -1.213 175.150 176.300 0.104 0.000 1.061 98 D CA -0.500 53.548 54.000 0.080 0.000 0.834 98 D CB 1.491 42.303 40.800 0.021 0.000 1.247 98 D HN 0.302 nan 8.370 nan 0.000 0.489 99 F N 4.643 124.597 119.950 0.006 0.000 2.335 99 F HA 0.365 4.892 4.527 0.000 0.000 0.365 99 F C -0.257 175.550 175.800 0.011 0.000 1.122 99 F CA -1.088 56.907 58.000 -0.007 0.000 1.151 99 F CB 0.323 39.218 39.000 -0.175 0.000 1.282 99 F HN 0.242 nan 8.300 nan 0.000 0.513 100 I N 6.083 126.738 120.570 0.143 0.000 2.598 100 I HA -0.023 4.147 4.170 0.000 0.000 0.284 100 I C 0.425 176.804 176.117 0.437 0.000 1.140 100 I CA 0.183 61.574 61.300 0.151 0.000 1.420 100 I CB 0.040 37.968 38.000 -0.120 0.000 1.387 100 I HN 0.584 nan 8.210 nan 0.000 0.553 101 D N 4.172 124.794 120.400 0.369 0.000 2.723 101 D HA -0.307 4.333 4.640 0.000 0.000 0.236 101 D C 0.896 177.524 176.300 0.546 0.000 1.138 101 D CA 0.635 54.895 54.000 0.433 0.000 0.676 101 D CB -1.113 39.934 40.800 0.411 0.000 1.069 101 D HN 0.680 nan 8.370 nan 0.000 0.430 102 Y N 0.876 121.303 120.300 0.213 0.000 2.181 102 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 102 Y C 2.028 177.823 175.900 -0.174 0.000 1.146 102 Y CA 2.306 60.309 58.100 -0.161 0.000 1.164 102 Y CB 0.071 38.322 38.460 -0.349 0.000 0.982 102 Y HN -0.017 nan 8.280 nan 0.000 0.515 103 E N 0.242 120.336 120.200 -0.176 0.000 2.110 103 E HA -0.172 4.178 4.350 0.000 0.000 0.193 103 E C 2.084 178.571 176.600 -0.189 0.000 0.988 103 E CA 1.484 57.732 56.400 -0.254 0.000 0.804 103 E CB -0.204 29.455 29.700 -0.069 0.000 0.745 103 E HN 0.461 nan 8.360 nan 0.000 0.458 104 E N -0.003 120.190 120.200 -0.011 0.000 2.150 104 E HA -0.126 4.224 4.350 0.000 0.000 0.193 104 E C 2.023 178.577 176.600 -0.077 0.000 0.985 104 E CA 0.418 56.869 56.400 0.085 0.000 0.814 104 E CB -0.167 29.728 29.700 0.324 0.000 0.752 104 E HN 0.184 nan 8.360 nan 0.000 0.466 105 L N 1.457 122.483 121.223 -0.328 0.000 2.056 105 L HA -0.134 4.207 4.340 0.000 0.000 0.207 105 L C 2.192 178.718 176.870 -0.573 0.000 1.078 105 L CA 1.649 55.968 54.840 -0.869 0.000 0.749 105 L CB -0.299 41.046 42.059 -1.190 0.000 0.901 105 L HN -0.074 nan 8.230 nan 0.000 0.433 106 R N -0.575 119.582 120.500 -0.571 0.000 2.091 106 R HA -0.210 4.130 4.340 0.000 0.000 0.238 106 R C 2.198 178.353 176.300 -0.241 0.000 1.136 106 R CA 1.487 57.323 56.100 -0.439 0.000 0.959 106 R CB -0.364 29.615 30.300 -0.534 0.000 0.856 106 R HN 0.375 nan 8.270 nan 0.000 0.437 107 E N 0.598 120.681 120.200 -0.194 0.000 2.110 107 E HA -0.182 4.168 4.350 0.000 0.000 0.193 107 E C 2.002 178.562 176.600 -0.066 0.000 0.988 107 E CA 1.260 57.604 56.400 -0.093 0.000 0.804 107 E CB 0.080 29.753 29.700 -0.045 0.000 0.745 107 E HN 0.153 nan 8.360 nan 0.000 0.458 108 Q N -0.265 119.475 119.800 -0.101 0.000 2.084 108 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 108 Q C 2.013 177.987 176.000 -0.043 0.000 0.978 108 Q CA 0.834 56.597 55.803 -0.067 0.000 0.844 108 Q CB -0.307 28.350 28.738 -0.134 0.000 0.898 108 Q HN 0.334 nan 8.270 nan 0.000 0.426 109 L N 0.683 121.862 121.223 -0.073 0.000 2.362 109 L HA -0.055 4.285 4.340 0.000 0.000 0.219 109 L C 1.994 178.937 176.870 0.121 0.000 1.134 109 L CA 1.057 55.928 54.840 0.052 0.000 0.807 109 L CB -0.873 41.214 42.059 0.047 0.000 0.927 109 L HN 0.126 nan 8.230 nan 0.000 0.447 110 S N -0.126 115.600 115.700 0.044 0.000 2.474 110 S HA -0.079 4.391 4.470 0.000 0.000 0.235 110 S C 1.618 176.257 174.600 0.065 0.000 0.997 110 S CA 1.142 59.378 58.200 0.060 0.000 0.949 110 S CB -0.015 63.193 63.200 0.013 0.000 0.766 110 S HN 0.620 nan 8.310 nan 0.000 0.517 111 S N 0.089 115.808 115.700 0.032 0.000 2.664 111 S HA 0.350 4.820 4.470 0.000 0.000 0.245 111 S C -0.073 174.490 174.600 -0.062 0.000 1.019 111 S CA -0.551 57.630 58.200 -0.031 0.000 0.996 111 S CB 0.164 63.323 63.200 -0.068 0.000 0.878 111 S HN 0.042 nan 8.310 nan 0.000 0.493 112 V N 3.279 123.206 119.914 0.021 0.000 2.394 112 V HA 0.379 4.499 4.120 0.000 0.000 0.282 112 V C 1.207 177.156 176.094 -0.241 0.000 1.031 112 V CA 0.006 62.291 62.300 -0.025 0.000 0.881 112 V CB 1.334 33.256 31.823 0.165 0.000 0.982 112 V HN 0.633 nan 8.190 nan 0.000 0.451 113 S N 2.542 118.005 115.700 -0.396 0.000 2.486 113 S HA 0.182 4.652 4.470 0.000 0.000 0.220 113 S C 0.621 174.617 174.600 -1.006 0.000 1.011 113 S CA 0.328 58.156 58.200 -0.621 0.000 0.921 113 S CB 0.181 63.173 63.200 -0.346 0.000 0.785 113 S HN 1.057 nan 8.310 nan 0.000 0.517 114 S N 0.310 115.550 115.700 -0.767 0.000 2.611 114 S HA 0.704 5.174 4.470 0.000 0.000 0.270 114 S C -1.360 173.130 174.600 -0.183 0.000 1.131 114 S CA -1.057 56.714 58.200 -0.715 0.000 0.826 114 S CB 0.921 63.889 63.200 -0.386 0.000 1.095 114 S HN 0.852 nan 8.310 nan 0.000 0.461 115 F N -1.037 118.938 119.950 0.042 0.000 2.711 115 F HA 0.876 5.403 4.527 0.000 0.000 0.313 115 F C -1.347 174.605 175.800 0.253 0.000 1.141 115 F CA -1.285 56.831 58.000 0.193 0.000 0.941 115 F CB 0.661 39.850 39.000 0.315 0.000 1.349 115 F HN 0.896 nan 8.300 nan 0.000 0.464 116 E N 0.988 121.531 120.200 0.572 0.000 2.191 116 E HA 0.455 4.805 4.350 0.000 0.000 0.263 116 E C -1.072 175.712 176.600 0.307 0.000 0.881 116 E CA -0.990 55.658 56.400 0.414 0.000 0.757 116 E CB 2.438 32.284 29.700 0.243 0.000 1.147 116 E HN 0.779 nan 8.360 nan 0.000 0.414 117 R N 4.303 124.925 120.500 0.203 0.000 2.267 117 R HA 0.330 4.670 4.340 0.000 0.000 0.319 117 R C -1.161 175.212 176.300 0.123 0.000 1.067 117 R CA -0.277 55.758 56.100 -0.109 0.000 0.936 117 R CB 0.238 30.482 30.300 -0.093 0.000 1.006 117 R HN 0.638 nan 8.270 nan 0.000 0.452 118 F N 0.067 119.921 119.950 -0.160 0.000 2.613 118 F HA 0.421 4.948 4.527 0.000 0.000 0.310 118 F C -0.895 174.684 175.800 -0.368 0.000 1.085 118 F CA -1.311 56.608 58.000 -0.135 0.000 0.945 118 F CB 1.302 40.219 39.000 -0.139 0.000 1.298 118 F HN 0.333 nan 8.300 nan 0.000 0.455 119 E N 2.736 122.626 120.200 -0.516 0.000 2.220 119 E HA 0.129 4.479 4.350 0.000 0.000 0.272 119 E C 0.599 176.835 176.600 -0.606 0.000 1.099 119 E CA 0.026 55.906 56.400 -0.867 0.000 0.907 119 E CB 1.464 30.782 29.700 -0.637 0.000 1.022 119 E HN 0.817 nan 8.360 nan 0.000 0.428 120 I N 3.369 123.424 120.570 -0.858 0.000 2.703 120 I HA 0.012 4.182 4.170 0.000 0.000 0.259 120 I C -0.110 175.491 176.117 -0.859 0.000 1.151 120 I CA 0.665 61.384 61.300 -0.968 0.000 1.470 120 I CB 0.506 37.753 38.000 -1.255 0.000 1.112 120 I HN 0.347 nan 8.210 nan 0.000 0.437 121 F N 2.200 121.960 119.950 -0.317 0.000 2.824 121 F HA 0.421 4.948 4.527 0.000 0.000 0.375 121 F C -2.398 173.297 175.800 -0.176 0.000 1.190 121 F CA -2.191 55.678 58.000 -0.218 0.000 1.180 121 F CB 0.765 39.720 39.000 -0.074 0.000 1.477 121 F HN -0.158 nan 8.300 nan 0.000 0.542 122 P HA -0.111 nan 4.420 nan 0.000 0.257 122 P C 0.942 178.264 177.300 0.036 0.000 1.162 122 P CA 0.416 63.485 63.100 -0.051 0.000 0.762 122 P CB 0.743 32.407 31.700 -0.060 0.000 0.753 123 K N 4.188 124.649 120.400 0.101 0.000 2.127 123 K HA -0.225 4.095 4.320 0.000 0.000 0.212 123 K C 0.349 177.050 176.600 0.169 0.000 1.050 123 K CA 1.627 58.031 56.287 0.194 0.000 0.929 123 K CB 0.135 32.730 32.500 0.159 0.000 0.715 123 K HN 0.596 nan 8.250 nan 0.000 0.457 124 E N -0.369 119.877 120.200 0.076 0.000 2.145 124 E HA 0.221 4.571 4.350 0.000 0.000 0.262 124 E C -0.308 176.285 176.600 -0.013 0.000 0.883 124 E CA 0.021 56.448 56.400 0.044 0.000 0.748 124 E CB 1.657 31.382 29.700 0.041 0.000 1.140 124 E HN 0.333 nan 8.360 nan 0.000 0.417 125 S N 1.671 117.339 115.700 -0.053 0.000 1.393 125 S HA -0.186 4.284 4.470 0.000 0.000 0.249 125 S C 1.084 175.558 174.600 -0.209 0.000 0.877 125 S CA 0.491 58.634 58.200 -0.094 0.000 1.058 125 S CB -1.566 61.592 63.200 -0.070 0.000 1.193 125 S HN 0.319 nan 8.310 nan 0.000 0.507 126 S N 0.543 116.018 115.700 -0.375 0.000 2.404 126 S HA 0.262 4.732 4.470 0.000 0.000 0.223 126 S C 0.061 174.011 174.600 -1.083 0.000 1.040 126 S CA 0.820 58.493 58.200 -0.879 0.000 0.957 126 S CB -0.281 62.144 63.200 -1.291 0.000 0.826 126 S HN 0.762 nan 8.310 nan 0.000 0.491 127 W N 1.569 122.834 121.300 -0.058 0.000 2.165 127 W HA 0.461 5.121 4.660 0.000 0.000 0.288 127 W C -2.588 173.934 176.519 0.005 0.000 0.900 127 W CA -1.873 55.451 57.345 -0.035 0.000 1.914 127 W CB -0.217 29.197 29.460 -0.077 0.000 2.091 127 W HN 0.083 nan 8.180 nan 0.000 0.399 128 P HA -0.163 nan 4.420 nan 0.000 0.216 128 P C 0.797 178.105 177.300 0.013 0.000 1.150 128 P CA 1.583 64.704 63.100 0.035 0.000 0.837 128 P CB 0.348 32.044 31.700 -0.008 0.000 0.786 129 N N -0.964 117.736 118.700 -0.000 0.000 2.320 129 N HA 0.060 4.800 4.740 0.000 0.000 0.237 129 N C -0.155 175.028 175.510 -0.545 0.000 1.129 129 N CA 0.233 53.152 53.050 -0.218 0.000 0.854 129 N CB 0.071 38.401 38.487 -0.261 0.000 1.083 129 N HN 0.364 nan 8.380 nan 0.000 0.504 130 H N -0.288 118.735 119.070 -0.078 0.000 2.961 130 H HA 0.272 4.829 4.556 0.000 0.000 0.371 130 H C -0.439 174.827 175.328 -0.102 0.000 1.190 130 H CA -0.647 55.300 56.048 -0.168 0.000 1.138 130 H CB 1.622 31.222 29.762 -0.269 0.000 1.816 130 H HN -0.063 nan 8.280 nan 0.000 0.551 131 N N 0.858 119.548 118.700 -0.016 0.000 2.529 131 N HA 0.066 4.806 4.740 0.000 0.000 0.278 131 N C 0.785 176.262 175.510 -0.054 0.000 1.146 131 N CA 0.254 53.276 53.050 -0.045 0.000 0.980 131 N CB 1.334 39.766 38.487 -0.092 0.000 1.124 131 N HN 0.711 nan 8.380 nan 0.000 0.458 132 T N -2.444 112.082 114.554 -0.047 0.000 3.170 132 T HA 0.093 4.444 4.350 0.000 0.000 0.288 132 T C 0.403 175.064 174.700 -0.065 0.000 0.992 132 T CA -0.480 61.587 62.100 -0.054 0.000 0.909 132 T CB -0.471 68.411 68.868 0.023 0.000 1.133 132 T HN 0.426 nan 8.240 nan 0.000 0.530 133 N N 1.204 119.841 118.700 -0.106 0.000 2.322 133 N HA 0.238 4.978 4.740 0.000 0.000 0.194 133 N C 1.071 176.451 175.510 -0.216 0.000 1.126 133 N CA -0.225 52.757 53.050 -0.114 0.000 0.845 133 N CB -0.326 38.104 38.487 -0.095 0.000 0.976 133 N HN 0.456 nan 8.380 nan 0.000 0.475 134 G N 0.136 108.723 108.800 -0.354 0.000 2.224 134 G HA2 0.329 4.289 3.960 0.000 0.000 0.239 134 G HA3 0.329 4.289 3.960 0.000 0.000 0.239 134 G C -0.550 174.048 174.900 -0.503 0.000 1.240 134 G CA 0.043 44.749 45.100 -0.657 0.000 0.896 134 G HN 0.133 nan 8.290 nan 0.000 0.496 135 V N 1.082 120.738 119.914 -0.430 0.000 3.181 135 V HA 0.860 4.980 4.120 0.000 0.000 0.308 135 V C 0.002 176.095 176.094 -0.001 0.000 1.214 135 V CA -0.514 61.720 62.300 -0.110 0.000 1.053 135 V CB 2.671 34.473 31.823 -0.035 0.000 1.069 135 V HN 1.055 nan 8.190 nan 0.000 0.441 136 T N 0.256 114.940 114.554 0.218 0.000 2.923 136 T HA 0.606 4.956 4.350 0.000 0.000 0.311 136 T C 0.563 175.385 174.700 0.205 0.000 1.183 136 T CA 0.404 62.673 62.100 0.281 0.000 1.020 136 T CB 1.791 71.017 68.868 0.598 0.000 1.165 136 T HN 1.040 nan 8.240 nan 0.000 0.482 137 A N 2.509 125.419 122.820 0.149 0.000 2.119 137 A HA 0.375 4.695 4.320 0.000 0.000 0.217 137 A C 2.356 179.996 177.584 0.094 0.000 1.153 137 A CA 1.640 53.735 52.037 0.097 0.000 0.692 137 A CB -0.835 18.203 19.000 0.065 0.000 0.799 137 A HN 1.165 nan 8.150 nan 0.000 0.458 138 A N -1.525 121.372 122.820 0.129 0.000 2.015 138 A HA -0.026 4.294 4.320 0.000 0.000 0.219 138 A C 1.203 178.828 177.584 0.069 0.000 1.163 138 A CA 1.319 53.406 52.037 0.082 0.000 0.646 138 A CB -0.608 18.430 19.000 0.063 0.000 0.806 138 A HN 0.560 nan 8.150 nan 0.000 0.448 139 c N 1.468 120.123 118.600 0.093 0.000 3.094 139 c HA 0.502 5.072 4.570 0.000 0.000 0.262 139 c C 0.925 175.046 174.090 0.051 0.000 1.459 139 c CA -0.732 55.594 56.329 -0.005 0.000 1.570 139 c CB -1.608 40.813 42.510 -0.148 0.000 2.056 139 c HN 0.564 nan 8.230 nan 0.000 0.499 140 S N -0.058 115.682 115.700 0.067 0.000 2.632 140 S HA 0.549 5.019 4.470 0.000 0.000 0.271 140 S C -0.744 173.945 174.600 0.148 0.000 1.260 140 S CA -0.139 58.116 58.200 0.093 0.000 1.010 140 S CB 1.143 64.382 63.200 0.064 0.000 0.965 140 S HN 0.770 nan 8.310 nan 0.000 0.534 141 H N 0.147 119.226 119.070 0.015 0.000 2.947 141 H HA 0.213 4.769 4.556 0.000 0.000 0.354 141 H C -0.872 174.464 175.328 0.012 0.000 1.085 141 H CA -0.206 55.848 56.048 0.011 0.000 1.253 141 H CB 0.981 30.751 29.762 0.013 0.000 1.757 141 H HN 1.034 nan 8.280 nan 0.000 0.523 142 E N 2.755 122.713 120.200 -0.404 0.000 2.416 142 E HA -0.211 4.139 4.350 0.000 0.000 0.249 142 E C 0.790 177.324 176.600 -0.110 0.000 1.124 142 E CA 0.684 56.917 56.400 -0.279 0.000 0.732 142 E CB -1.420 28.118 29.700 -0.270 0.000 1.286 142 E HN 1.109 nan 8.360 nan 0.000 0.394 143 G N 0.621 109.381 108.800 -0.067 0.000 2.187 143 G HA2 -0.400 3.560 3.960 0.000 0.000 0.261 143 G HA3 -0.400 3.560 3.960 0.000 0.000 0.261 143 G C 0.132 175.028 174.900 -0.007 0.000 1.000 143 G CA 1.262 46.346 45.100 -0.026 0.000 0.718 143 G HN 0.363 nan 8.290 nan 0.000 0.519 144 K N 0.325 120.728 120.400 0.004 0.000 2.378 144 K HA 0.561 4.881 4.320 0.000 0.000 0.252 144 K C 0.365 176.996 176.600 0.052 0.000 0.931 144 K CA -0.502 55.799 56.287 0.022 0.000 0.794 144 K CB 1.132 33.642 32.500 0.017 0.000 1.181 144 K HN 0.045 nan 8.250 nan 0.000 0.425 145 S N 1.588 117.318 115.700 0.049 0.000 2.563 145 S HA 0.024 4.494 4.470 0.000 0.000 0.294 145 S C -0.149 174.507 174.600 0.092 0.000 1.279 145 S CA 0.060 58.302 58.200 0.070 0.000 1.069 145 S CB 0.737 63.967 63.200 0.051 0.000 0.828 145 S HN 0.652 nan 8.310 nan 0.000 0.497 146 S N 1.133 116.912 115.700 0.131 0.000 3.121 146 S HA 0.881 5.351 4.470 0.000 0.000 0.324 146 S C -1.832 172.931 174.600 0.272 0.000 1.192 146 S CA -0.585 57.712 58.200 0.161 0.000 0.937 146 S CB 0.739 64.025 63.200 0.143 0.000 1.336 146 S HN 0.525 nan 8.310 nan 0.000 0.664 147 F N 0.046 119.998 119.950 0.004 0.000 2.741 147 F HA 0.564 5.091 4.527 0.000 0.000 0.313 147 F C -1.740 174.031 175.800 -0.048 0.000 1.153 147 F CA -1.164 56.821 58.000 -0.024 0.000 0.931 147 F CB 0.521 39.588 39.000 0.111 0.000 1.335 147 F HN 0.641 nan 8.300 nan 0.000 0.460 148 Y N 3.629 123.508 120.300 -0.702 0.000 2.811 148 Y HA 0.104 4.654 4.550 0.000 0.000 0.334 148 Y C 1.611 177.399 175.900 -0.187 0.000 1.247 148 Y CA 0.120 57.940 58.100 -0.468 0.000 1.526 148 Y CB 0.294 38.366 38.460 -0.647 0.000 1.284 148 Y HN 0.317 nan 8.280 nan 0.000 0.586 149 R N 1.481 121.999 120.500 0.029 0.000 2.148 149 R HA -0.084 4.256 4.340 0.000 0.000 0.227 149 R C 0.629 176.927 176.300 -0.002 0.000 1.103 149 R CA 0.850 56.943 56.100 -0.012 0.000 0.983 149 R CB -0.270 29.966 30.300 -0.108 0.000 0.874 149 R HN 0.655 nan 8.270 nan 0.000 0.451 150 N N 0.114 118.823 118.700 0.015 0.000 2.280 150 N HA 0.132 4.872 4.740 0.000 0.000 0.192 150 N C 0.294 175.869 175.510 0.109 0.000 1.109 150 N CA 0.244 53.328 53.050 0.058 0.000 0.855 150 N CB 0.770 39.244 38.487 -0.022 0.000 0.974 150 N HN 0.122 nan 8.380 nan 0.000 0.482 151 L N 0.149 121.444 121.223 0.120 0.000 2.279 151 L HA 0.570 4.910 4.340 0.000 0.000 0.262 151 L C -0.589 176.498 176.870 0.362 0.000 1.019 151 L CA -0.779 54.163 54.840 0.169 0.000 0.823 151 L CB 2.315 44.423 42.059 0.082 0.000 1.358 151 L HN -0.241 nan 8.230 nan 0.000 0.432 152 L N 0.660 122.074 121.223 0.318 0.000 2.409 152 L HA 0.361 4.701 4.340 0.000 0.000 0.272 152 L C -1.429 175.528 176.870 0.146 0.000 0.980 152 L CA -0.367 54.627 54.840 0.256 0.000 0.826 152 L CB 2.463 44.540 42.059 0.029 0.000 1.268 152 L HN 0.578 nan 8.230 nan 0.000 0.407 153 W N 6.336 127.483 121.300 -0.255 0.000 2.416 153 W HA 0.361 5.021 4.660 -0.000 0.000 0.318 153 W C -1.047 175.286 176.519 -0.309 0.000 1.150 153 W CA -0.847 56.243 57.345 -0.425 0.000 1.392 153 W CB 0.446 29.361 29.460 -0.908 0.000 1.311 153 W HN 0.301 nan 8.180 nan 0.000 0.436 154 L N 7.048 128.358 121.223 0.145 0.000 2.326 154 L HA 0.451 4.791 4.340 0.000 0.000 0.278 154 L C 0.921 177.969 176.870 0.297 0.000 1.092 154 L CA -0.121 54.722 54.840 0.004 0.000 0.810 154 L CB 1.087 42.966 42.059 -0.300 0.000 1.153 154 L HN 0.365 nan 8.230 nan 0.000 0.439 155 T N -2.087 112.549 114.554 0.137 0.000 2.838 155 T HA 0.273 4.623 4.350 0.000 0.000 0.292 155 T C -0.506 174.289 174.700 0.158 0.000 1.113 155 T CA -0.953 61.255 62.100 0.180 0.000 1.008 155 T CB 1.886 70.649 68.868 -0.176 0.000 1.259 155 T HN 0.529 nan 8.240 nan 0.000 0.520 156 E N 1.042 121.359 120.200 0.196 0.000 2.452 156 E HA 0.009 4.359 4.350 0.000 0.000 0.261 156 E C -0.770 175.815 176.600 -0.025 0.000 0.987 156 E CA 0.157 56.640 56.400 0.137 0.000 0.926 156 E CB 0.536 30.295 29.700 0.099 0.000 0.934 156 E HN 0.706 nan 8.360 nan 0.000 0.452 157 K N 4.187 124.538 120.400 -0.081 0.000 2.449 157 K HA 0.115 4.435 4.320 0.000 0.000 0.257 157 K C -0.818 175.733 176.600 -0.083 0.000 0.989 157 K CA -0.222 56.002 56.287 -0.104 0.000 0.916 157 K CB 0.247 32.652 32.500 -0.158 0.000 1.136 157 K HN 0.599 nan 8.250 nan 0.000 0.439 158 E N 2.512 122.675 120.200 -0.062 0.000 2.442 158 E HA -0.215 4.135 4.350 0.000 0.000 0.256 158 E C 0.351 176.930 176.600 -0.035 0.000 1.095 158 E CA 0.428 56.798 56.400 -0.049 0.000 0.747 158 E CB -1.735 27.934 29.700 -0.050 0.000 1.310 158 E HN 1.165 nan 8.360 nan 0.000 0.396 159 G N -0.228 108.555 108.800 -0.027 0.000 2.153 159 G HA2 -0.362 3.598 3.960 0.000 0.000 0.252 159 G HA3 -0.362 3.598 3.960 0.000 0.000 0.252 159 G C 0.023 174.930 174.900 0.011 0.000 0.994 159 G CA 0.655 45.750 45.100 -0.009 0.000 0.698 159 G HN 0.782 nan 8.290 nan 0.000 0.521 160 S N -1.132 114.573 115.700 0.007 0.000 2.575 160 S HA 0.647 5.117 4.470 0.000 0.000 0.278 160 S C -1.083 173.544 174.600 0.046 0.000 1.139 160 S CA -0.614 57.601 58.200 0.025 0.000 0.954 160 S CB 1.436 64.623 63.200 -0.021 0.000 1.054 160 S HN 0.901 nan 8.310 nan 0.000 0.483 161 Y N 5.344 125.646 120.300 0.003 0.000 2.749 161 Y HA 0.445 4.995 4.550 0.000 0.000 0.343 161 Y C -2.597 173.361 175.900 0.098 0.000 1.015 161 Y CA -2.086 56.057 58.100 0.071 0.000 1.270 161 Y CB 1.096 39.656 38.460 0.166 0.000 1.097 161 Y HN 0.496 nan 8.280 nan 0.000 0.571 162 P HA -0.030 nan 4.420 nan 0.000 0.269 162 P C -1.042 176.455 177.300 0.329 0.000 1.215 162 P CA -0.182 62.993 63.100 0.125 0.000 0.780 162 P CB 0.635 32.302 31.700 -0.055 0.000 0.898 163 K N 3.284 123.824 120.400 0.234 0.000 2.378 163 K HA 0.163 4.483 4.320 0.000 0.000 0.288 163 K C -0.321 176.394 176.600 0.192 0.000 1.057 163 K CA -0.400 56.011 56.287 0.206 0.000 0.971 163 K CB -0.484 32.108 32.500 0.154 0.000 0.975 163 K HN 0.289 nan 8.250 nan 0.000 0.475 164 L N 1.912 123.240 121.223 0.176 0.000 2.360 164 L HA 0.594 4.934 4.340 0.000 0.000 0.271 164 L C -0.682 176.252 176.870 0.107 0.000 1.057 164 L CA -0.244 54.682 54.840 0.143 0.000 0.803 164 L CB 1.243 43.335 42.059 0.057 0.000 1.207 164 L HN 0.581 nan 8.230 nan 0.000 0.445 165 K N 2.055 122.513 120.400 0.096 0.000 2.695 165 K HA 0.396 4.716 4.320 0.000 0.000 0.255 165 K C -1.751 174.875 176.600 0.043 0.000 1.016 165 K CA -0.419 55.921 56.287 0.087 0.000 0.928 165 K CB 0.922 33.471 32.500 0.081 0.000 1.235 165 K HN 0.864 nan 8.250 nan 0.000 0.467 166 N N 1.006 119.730 118.700 0.041 0.000 2.238 166 N HA 0.464 5.204 4.740 0.000 0.000 0.302 166 N C -1.502 174.146 175.510 0.231 0.000 1.072 166 N CA -0.315 52.710 53.050 -0.043 0.000 0.792 166 N CB 2.344 40.481 38.487 -0.583 0.000 1.425 166 N HN 0.458 nan 8.380 nan 0.000 0.478 167 S N 0.954 116.842 115.700 0.313 0.000 2.599 167 S HA 0.527 4.997 4.470 0.000 0.000 0.294 167 S C -1.550 173.305 174.600 0.425 0.000 1.094 167 S CA -0.517 57.905 58.200 0.370 0.000 0.931 167 S CB 1.817 65.125 63.200 0.180 0.000 1.093 167 S HN 0.520 nan 8.310 nan 0.000 0.488 168 Y N 1.103 121.512 120.300 0.182 0.000 2.396 168 Y HA 0.585 5.135 4.550 0.000 0.000 0.332 168 Y C -1.577 174.343 175.900 0.033 0.000 1.034 168 Y CA -0.797 57.308 58.100 0.008 0.000 1.057 168 Y CB 0.840 39.173 38.460 -0.211 0.000 1.220 168 Y HN 0.417 nan 8.280 nan 0.000 0.440 169 V N 6.111 125.559 119.914 -0.777 0.000 2.394 169 V HA 0.225 4.346 4.120 0.000 0.000 0.282 169 V C -0.106 175.399 176.094 -0.982 0.000 1.031 169 V CA -0.934 60.999 62.300 -0.611 0.000 0.881 169 V CB 1.217 32.856 31.823 -0.307 0.000 0.982 169 V HN 0.774 nan 8.190 nan 0.000 0.451 170 N N 4.671 123.030 118.700 -0.569 0.000 2.402 170 N HA 0.134 4.874 4.740 0.000 0.000 0.259 170 N C 0.269 175.677 175.510 -0.171 0.000 1.167 170 N CA 0.239 53.119 53.050 -0.283 0.000 0.949 170 N CB 0.377 38.872 38.487 0.013 0.000 1.212 170 N HN 0.627 nan 8.380 nan 0.000 0.493 171 K N 2.580 122.883 120.400 -0.162 0.000 2.618 171 K HA 0.197 4.518 4.320 0.000 0.000 0.207 171 K C 0.637 177.187 176.600 -0.083 0.000 1.058 171 K CA -0.319 55.904 56.287 -0.108 0.000 1.086 171 K CB 0.710 33.141 32.500 -0.115 0.000 0.827 171 K HN 0.261 nan 8.250 nan 0.000 0.481 172 K N -0.256 120.101 120.400 -0.071 0.000 2.361 172 K HA 0.051 4.371 4.320 0.000 0.000 0.196 172 K C 1.101 177.677 176.600 -0.040 0.000 1.039 172 K CA 0.777 57.011 56.287 -0.088 0.000 1.001 172 K CB 0.451 32.880 32.500 -0.119 0.000 0.795 172 K HN 0.424 nan 8.250 nan 0.000 0.495 173 G N 1.931 110.721 108.800 -0.017 0.000 2.143 173 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 173 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 173 G C -0.100 174.810 174.900 0.017 0.000 0.991 173 G CA 0.731 45.830 45.100 -0.002 0.000 0.689 173 G HN 0.335 nan 8.290 nan 0.000 0.522 174 K N -0.687 119.733 120.400 0.033 0.000 2.555 174 K HA 0.394 4.714 4.320 0.000 0.000 0.279 174 K C -0.420 176.237 176.600 0.095 0.000 0.986 174 K CA -1.012 55.311 56.287 0.059 0.000 0.880 174 K CB 1.641 34.178 32.500 0.061 0.000 1.474 174 K HN 0.199 nan 8.250 nan 0.000 0.433 175 E N 0.921 121.188 120.200 0.112 0.000 2.384 175 E HA 0.131 4.481 4.350 0.000 0.000 0.266 175 E C -0.865 175.852 176.600 0.196 0.000 1.012 175 E CA -0.112 56.376 56.400 0.147 0.000 0.901 175 E CB 0.883 30.669 29.700 0.143 0.000 0.967 175 E HN 0.053 nan 8.360 nan 0.000 0.435 176 V N 4.453 124.508 119.914 0.234 0.000 2.378 176 V HA 0.121 4.241 4.120 0.000 0.000 0.288 176 V C -0.588 175.674 176.094 0.281 0.000 1.016 176 V CA -0.782 61.695 62.300 0.296 0.000 0.840 176 V CB 1.278 33.331 31.823 0.384 0.000 0.994 176 V HN 0.473 nan 8.190 nan 0.000 0.431 177 L N 7.873 129.264 121.223 0.279 0.000 2.369 177 L HA 0.504 4.844 4.340 0.000 0.000 0.279 177 L C -0.343 176.700 176.870 0.289 0.000 1.108 177 L CA 0.696 55.706 54.840 0.285 0.000 0.852 177 L CB 0.988 43.168 42.059 0.200 0.000 1.169 177 L HN 0.420 nan 8.230 nan 0.000 0.452 178 V N 6.761 126.876 119.914 0.335 0.000 2.459 178 V HA 0.510 4.630 4.120 0.000 0.000 0.295 178 V C -0.022 176.362 176.094 0.483 0.000 1.029 178 V CA -0.512 62.003 62.300 0.357 0.000 0.874 178 V CB 1.537 33.614 31.823 0.424 0.000 0.985 178 V HN 0.657 nan 8.190 nan 0.000 0.438 179 L N 4.625 126.083 121.223 0.392 0.000 2.341 179 L HA 0.877 5.217 4.340 0.000 0.000 0.267 179 L C -0.600 176.514 176.870 0.407 0.000 1.009 179 L CA -0.137 54.868 54.840 0.276 0.000 0.819 179 L CB 1.969 44.092 42.059 0.107 0.000 1.323 179 L HN 0.890 nan 8.230 nan 0.000 0.425 180 W N 0.414 121.771 121.300 0.094 0.000 2.895 180 W HA 0.847 5.507 4.660 0.000 0.000 0.377 180 W C -0.962 175.543 176.519 -0.025 0.000 1.191 180 W CA -1.004 56.362 57.345 0.034 0.000 1.179 180 W CB 0.837 30.385 29.460 0.147 0.000 1.469 180 W HN 0.647 nan 8.180 nan 0.000 0.577 181 G N 0.741 109.611 108.800 0.116 0.000 2.680 181 G HA2 0.751 4.711 3.960 0.000 0.000 0.290 181 G HA3 0.751 4.711 3.960 0.000 0.000 0.290 181 G C -2.187 172.644 174.900 -0.114 0.000 1.355 181 G CA -1.107 43.897 45.100 -0.160 0.000 0.903 181 G HN 0.534 nan 8.290 nan 0.000 0.474 182 I N 1.257 121.694 120.570 -0.223 0.000 2.478 182 I HA 0.276 4.446 4.170 0.000 0.000 0.287 182 I C -0.524 175.369 176.117 -0.373 0.000 1.042 182 I CA -0.679 60.452 61.300 -0.281 0.000 1.067 182 I CB 1.505 39.388 38.000 -0.194 0.000 1.233 182 I HN 0.596 nan 8.210 nan 0.000 0.431 183 H N 6.609 125.364 119.070 -0.524 0.000 2.487 183 H HA 0.355 4.911 4.556 0.000 0.000 0.333 183 H C -1.043 174.012 175.328 -0.454 0.000 1.114 183 H CA -0.182 55.603 56.048 -0.439 0.000 1.310 183 H CB 1.048 30.573 29.762 -0.395 0.000 1.462 183 H HN 0.502 nan 8.280 nan 0.000 0.516 184 H N 5.643 124.234 119.070 -0.799 0.000 2.866 184 H HA 0.219 4.775 4.556 0.000 0.000 0.287 184 H C -2.436 172.627 175.328 -0.442 0.000 1.106 184 H CA -1.706 54.076 56.048 -0.445 0.000 1.396 184 H CB 1.371 31.021 29.762 -0.187 0.000 1.469 184 H HN 0.496 nan 8.280 nan 0.000 0.500 185 P HA -0.030 nan 4.420 nan 0.000 0.268 185 P C -1.668 175.698 177.300 0.109 0.000 1.208 185 P CA -0.950 62.222 63.100 0.119 0.000 0.777 185 P CB 0.909 32.755 31.700 0.242 0.000 0.875 186 P HA -0.037 nan 4.420 nan 0.000 0.235 186 P C -0.389 176.960 177.300 0.082 0.000 1.177 186 P CA 1.147 64.306 63.100 0.099 0.000 0.785 186 P CB 0.351 32.114 31.700 0.104 0.000 0.885 187 N N -1.613 117.142 118.700 0.091 0.000 2.708 187 N HA 0.070 4.810 4.740 0.000 0.000 0.257 187 N C 0.619 176.175 175.510 0.076 0.000 1.373 187 N CA -0.406 52.687 53.050 0.072 0.000 0.843 187 N CB 0.960 39.483 38.487 0.060 0.000 1.503 187 N HN -0.291 nan 8.380 nan 0.000 0.504 188 S N 0.747 116.484 115.700 0.061 0.000 2.383 188 S HA -0.196 4.274 4.470 0.000 0.000 0.229 188 S C 1.419 176.051 174.600 0.054 0.000 1.030 188 S CA 0.871 59.107 58.200 0.059 0.000 1.002 188 S CB -0.385 62.842 63.200 0.045 0.000 0.829 188 S HN 0.596 nan 8.310 nan 0.000 0.467 189 K N 1.210 121.637 120.400 0.045 0.000 2.009 189 K HA -0.167 4.153 4.320 0.000 0.000 0.210 189 K C 2.452 179.070 176.600 0.031 0.000 1.049 189 K CA 1.714 58.021 56.287 0.032 0.000 0.929 189 K CB -0.298 32.218 32.500 0.026 0.000 0.714 189 K HN 0.631 nan 8.250 nan 0.000 0.440 190 E N 1.082 121.311 120.200 0.049 0.000 2.038 190 E HA -0.311 4.039 4.350 0.000 0.000 0.195 190 E C 2.216 178.843 176.600 0.045 0.000 1.000 190 E CA 1.591 58.021 56.400 0.050 0.000 0.803 190 E CB 0.014 29.780 29.700 0.110 0.000 0.750 190 E HN 0.154 nan 8.360 nan 0.000 0.448 191 Q N 0.920 120.788 119.800 0.113 0.000 2.096 191 Q HA -0.290 4.051 4.340 0.000 0.000 0.208 191 Q C 2.058 178.116 176.000 0.098 0.000 0.993 191 Q CA 2.496 58.408 55.803 0.182 0.000 0.862 191 Q CB -0.331 28.508 28.738 0.168 0.000 0.915 191 Q HN 0.426 nan 8.270 nan 0.000 0.416 192 Q N -0.845 118.986 119.800 0.051 0.000 2.050 192 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 192 Q C 1.608 177.597 176.000 -0.019 0.000 0.980 192 Q CA 1.559 57.378 55.803 0.026 0.000 0.840 192 Q CB -0.081 28.671 28.738 0.024 0.000 0.898 192 Q HN 0.496 nan 8.270 nan 0.000 0.424 193 N N 0.156 118.827 118.700 -0.048 0.000 2.244 193 N HA -0.108 4.632 4.740 0.000 0.000 0.183 193 N C 1.729 177.134 175.510 -0.174 0.000 1.016 193 N CA 0.990 53.988 53.050 -0.087 0.000 0.866 193 N CB -0.022 38.417 38.487 -0.080 0.000 0.980 193 N HN 0.317 nan 8.380 nan 0.000 0.430 194 L N -1.319 119.714 121.223 -0.316 0.000 2.253 194 L HA 0.029 4.369 4.340 0.000 0.000 0.205 194 L C 0.813 177.272 176.870 -0.684 0.000 1.078 194 L CA 0.762 55.211 54.840 -0.652 0.000 0.805 194 L CB -0.083 41.318 42.059 -1.097 0.000 0.963 194 L HN 0.125 nan 8.230 nan 0.000 0.459 195 Y N -1.652 118.660 120.300 0.021 0.000 2.588 195 Y HA 0.185 4.735 4.550 0.000 0.000 0.247 195 Y C 1.581 177.447 175.900 -0.058 0.000 1.157 195 Y CA -0.100 57.948 58.100 -0.087 0.000 1.215 195 Y CB 0.400 38.646 38.460 -0.357 0.000 1.245 195 Y HN 0.100 nan 8.280 nan 0.000 0.534 196 Q N 0.915 120.770 119.800 0.091 0.000 2.117 196 Q HA -0.353 3.987 4.340 0.000 0.000 0.177 196 Q C -0.789 175.250 176.000 0.064 0.000 2.920 196 Q CA 2.010 57.862 55.803 0.082 0.000 0.193 196 Q CB -1.571 27.243 28.738 0.127 0.000 0.212 196 Q HN 0.614 nan 8.270 nan 0.000 0.373 197 N N 1.965 120.696 118.700 0.052 0.000 2.447 197 N HA 0.091 4.831 4.740 0.000 0.000 0.263 197 N C 0.401 175.931 175.510 0.034 0.000 1.226 197 N CA 0.848 53.918 53.050 0.034 0.000 0.906 197 N CB 0.750 39.242 38.487 0.009 0.000 1.060 197 N HN 0.395 nan 8.380 nan 0.000 0.468 198 E N 2.186 122.411 120.200 0.041 0.000 2.072 198 E HA -0.107 4.243 4.350 0.000 0.000 0.190 198 E C -0.322 176.302 176.600 0.040 0.000 0.982 198 E CA 0.762 57.189 56.400 0.044 0.000 0.803 198 E CB 0.245 29.970 29.700 0.041 0.000 0.755 198 E HN 0.484 nan 8.360 nan 0.000 0.453 199 N N 0.914 119.639 118.700 0.042 0.000 2.955 199 N HA 0.247 4.987 4.740 0.000 0.000 0.242 199 N C -1.112 174.438 175.510 0.067 0.000 1.123 199 N CA -0.027 53.053 53.050 0.051 0.000 0.949 199 N CB 1.486 40.005 38.487 0.053 0.000 1.214 199 N HN 0.106 nan 8.380 nan 0.000 0.504 200 A N 1.688 124.520 122.820 0.020 0.000 2.248 200 A HA 0.780 5.100 4.320 0.000 0.000 0.316 200 A C -0.753 176.864 177.584 0.056 0.000 1.101 200 A CA -0.312 51.702 52.037 -0.038 0.000 0.875 200 A CB 0.646 19.509 19.000 -0.229 0.000 1.207 200 A HN 0.571 nan 8.150 nan 0.000 0.504 201 Y N -3.482 116.769 120.300 -0.081 0.000 2.677 201 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 201 Y C -1.498 174.384 175.900 -0.030 0.000 1.196 201 Y CA -1.375 56.703 58.100 -0.038 0.000 1.059 201 Y CB 0.750 39.200 38.460 -0.017 0.000 1.315 201 Y HN 0.500 nan 8.280 nan 0.000 0.455 202 V N 1.985 121.948 119.914 0.082 0.000 2.709 202 V HA 0.704 4.824 4.120 0.000 0.000 0.308 202 V C -0.880 175.406 176.094 0.319 0.000 1.062 202 V CA -0.517 61.805 62.300 0.038 0.000 0.901 202 V CB 1.774 33.584 31.823 -0.022 0.000 1.003 202 V HN 0.890 nan 8.190 nan 0.000 0.425 203 S N 3.387 119.209 115.700 0.205 0.000 2.532 203 S HA 0.844 5.314 4.470 0.000 0.000 0.299 203 S C -1.244 173.329 174.600 -0.044 0.000 1.105 203 S CA -0.426 57.865 58.200 0.153 0.000 1.018 203 S CB 1.627 64.931 63.200 0.174 0.000 1.021 203 S HN 0.533 nan 8.310 nan 0.000 0.483 204 V N 5.219 125.086 119.914 -0.078 0.000 2.525 204 V HA 0.751 4.871 4.120 0.000 0.000 0.299 204 V C -0.430 175.602 176.094 -0.103 0.000 1.034 204 V CA -0.610 61.452 62.300 -0.397 0.000 0.863 204 V CB 1.351 32.742 31.823 -0.720 0.000 0.999 204 V HN 0.923 nan 8.190 nan 0.000 0.423 205 V N 1.746 121.579 119.914 -0.135 0.000 3.049 205 V HA 1.032 5.152 4.120 0.000 0.000 0.309 205 V C -0.325 175.788 176.094 0.031 0.000 1.148 205 V CA 0.055 62.364 62.300 0.014 0.000 0.990 205 V CB 1.958 33.768 31.823 -0.022 0.000 1.039 205 V HN 0.979 nan 8.190 nan 0.000 0.430 206 T N -0.687 113.928 114.554 0.101 0.000 2.591 206 T HA 0.452 4.802 4.350 0.000 0.000 0.274 206 T C 0.827 175.572 174.700 0.075 0.000 0.945 206 T CA 0.287 62.442 62.100 0.091 0.000 1.087 206 T CB 1.080 70.024 68.868 0.127 0.000 1.416 206 T HN 0.673 nan 8.240 nan 0.000 0.514 207 S N 0.865 116.608 115.700 0.072 0.000 2.436 207 S HA 0.054 4.524 4.470 0.000 0.000 0.228 207 S C 1.403 176.037 174.600 0.056 0.000 1.014 207 S CA 1.108 59.339 58.200 0.051 0.000 0.950 207 S CB -0.706 62.521 63.200 0.044 0.000 0.784 207 S HN 0.828 nan 8.310 nan 0.000 0.504 208 N N -1.417 117.336 118.700 0.089 0.000 2.160 208 N HA 0.126 4.867 4.740 0.000 0.000 0.226 208 N C -0.471 175.115 175.510 0.125 0.000 1.256 208 N CA -0.341 52.761 53.050 0.086 0.000 0.890 208 N CB 0.332 38.872 38.487 0.089 0.000 1.116 208 N HN 0.261 nan 8.380 nan 0.000 0.517 209 Y N 1.462 121.766 120.300 0.008 0.000 2.446 209 Y HA 0.535 5.085 4.550 0.000 0.000 0.345 209 Y C -1.455 174.430 175.900 -0.025 0.000 0.984 209 Y CA -1.059 57.044 58.100 0.004 0.000 1.058 209 Y CB 1.801 40.284 38.460 0.040 0.000 1.220 209 Y HN 0.021 nan 8.280 nan 0.000 0.455 210 N N 4.697 123.044 118.700 -0.590 0.000 2.812 210 N HA 0.265 5.005 4.740 0.000 0.000 0.262 210 N C -2.053 173.138 175.510 -0.532 0.000 1.241 210 N CA -0.505 52.316 53.050 -0.381 0.000 0.854 210 N CB 0.930 39.287 38.487 -0.217 0.000 1.506 210 N HN 0.872 nan 8.380 nan 0.000 0.576 211 R N 1.886 122.108 120.500 -0.464 0.000 2.698 211 R HA 0.553 4.893 4.340 0.000 0.000 0.275 211 R C -1.325 174.668 176.300 -0.512 0.000 1.001 211 R CA -0.750 55.028 56.100 -0.537 0.000 0.896 211 R CB 1.769 31.694 30.300 -0.625 0.000 1.218 211 R HN 0.494 nan 8.270 nan 0.000 0.462 212 R N 3.729 123.848 120.500 -0.636 0.000 2.670 212 R HA 0.440 4.780 4.340 0.000 0.000 0.289 212 R C -1.604 174.323 176.300 -0.621 0.000 0.965 212 R CA -0.410 55.448 56.100 -0.404 0.000 0.899 212 R CB 0.966 31.151 30.300 -0.191 0.000 1.173 212 R HN 0.386 nan 8.270 nan 0.000 0.456 213 F N 0.907 120.851 119.950 -0.009 0.000 2.520 213 F HA 0.419 4.946 4.527 0.000 0.000 0.322 213 F C -0.003 175.815 175.800 0.031 0.000 1.103 213 F CA -0.713 57.281 58.000 -0.010 0.000 0.926 213 F CB 2.572 41.534 39.000 -0.064 0.000 1.154 213 F HN 0.265 nan 8.300 nan 0.000 0.453 214 T N 3.473 118.154 114.554 0.212 0.000 2.824 214 T HA 0.463 4.813 4.350 0.000 0.000 0.282 214 T C -2.708 172.101 174.700 0.182 0.000 0.993 214 T CA -1.594 60.597 62.100 0.152 0.000 0.967 214 T CB 1.769 70.698 68.868 0.102 0.000 0.960 214 T HN 0.153 nan 8.240 nan 0.000 0.441 215 P HA 0.196 nan 4.420 nan 0.000 0.268 215 P C -0.603 176.832 177.300 0.224 0.000 1.204 215 P CA -0.181 62.989 63.100 0.117 0.000 0.768 215 P CB 0.464 32.143 31.700 -0.035 0.000 0.842 216 E N 2.932 123.354 120.200 0.370 0.000 2.141 216 E HA 0.331 4.681 4.350 0.000 0.000 0.259 216 E C -0.411 176.260 176.600 0.117 0.000 0.883 216 E CA -0.414 56.068 56.400 0.137 0.000 0.744 216 E CB 0.980 30.685 29.700 0.008 0.000 1.150 216 E HN 0.388 nan 8.360 nan 0.000 0.420 217 I N 2.755 123.379 120.570 0.090 0.000 2.315 217 I HA 0.548 4.718 4.170 0.000 0.000 0.291 217 I C 0.018 176.166 176.117 0.051 0.000 1.006 217 I CA -0.232 61.114 61.300 0.076 0.000 1.265 217 I CB 1.142 39.188 38.000 0.077 0.000 1.387 217 I HN 0.505 nan 8.210 nan 0.000 0.475 218 A N 5.214 128.061 122.820 0.046 0.000 2.608 218 A HA 0.405 4.725 4.320 0.000 0.000 0.292 218 A C -0.961 176.646 177.584 0.038 0.000 1.066 218 A CA -0.698 51.360 52.037 0.034 0.000 0.676 218 A CB 1.287 20.299 19.000 0.020 0.000 1.277 218 A HN 0.676 nan 8.150 nan 0.000 0.413 219 E N 0.749 120.969 120.200 0.034 0.000 2.360 219 E HA 0.442 4.792 4.350 0.000 0.000 0.269 219 E C -0.313 176.304 176.600 0.028 0.000 1.022 219 E CA 0.013 56.434 56.400 0.035 0.000 0.887 219 E CB 0.456 30.174 29.700 0.030 0.000 0.990 219 E HN 0.518 nan 8.360 nan 0.000 0.426 220 R N 3.768 124.287 120.500 0.032 0.000 2.808 220 R HA 0.432 4.772 4.340 0.000 0.000 0.272 220 R C -2.570 173.743 176.300 0.022 0.000 0.995 220 R CA -2.096 54.018 56.100 0.024 0.000 0.917 220 R CB 0.901 31.215 30.300 0.024 0.000 1.217 220 R HN 0.417 nan 8.270 nan 0.000 0.471 221 P HA 0.044 nan 4.420 nan 0.000 0.269 221 P C -0.919 176.386 177.300 0.009 0.000 1.209 221 P CA -0.160 62.947 63.100 0.011 0.000 0.776 221 P CB 0.534 32.239 31.700 0.008 0.000 0.876 222 K N 1.117 121.521 120.400 0.006 0.000 2.322 222 K HA 0.377 4.697 4.320 0.000 0.000 0.283 222 K C -0.727 175.865 176.600 -0.013 0.000 1.042 222 K CA -0.456 55.829 56.287 -0.003 0.000 0.958 222 K CB 0.659 33.160 32.500 0.001 0.000 0.984 222 K HN 0.160 nan 8.250 nan 0.000 0.473 223 V N 4.207 124.101 119.914 -0.033 0.000 2.531 223 V HA 0.283 4.403 4.120 0.000 0.000 0.301 223 V C 0.296 176.353 176.094 -0.062 0.000 1.034 223 V CA -0.829 61.449 62.300 -0.036 0.000 0.865 223 V CB 1.308 33.113 31.823 -0.030 0.000 0.995 223 V HN 0.855 nan 8.190 nan 0.000 0.424 224 R N 2.763 123.238 120.500 -0.041 0.000 3.525 224 R HA -0.212 4.128 4.340 0.000 0.000 0.276 224 R C 0.454 176.726 176.300 -0.047 0.000 1.116 224 R CA 0.878 56.953 56.100 -0.042 0.000 0.745 224 R CB -1.144 29.123 30.300 -0.055 0.000 1.185 224 R HN 1.039 nan 8.270 nan 0.000 0.454 225 D N -0.976 119.404 120.400 -0.032 0.000 3.041 225 D HA -0.155 4.486 4.640 0.000 0.000 0.220 225 D C -0.841 175.447 176.300 -0.021 0.000 1.157 225 D CA 1.718 55.708 54.000 -0.017 0.000 0.876 225 D CB -0.090 40.709 40.800 -0.002 0.000 1.107 225 D HN 0.383 nan 8.370 nan 0.000 0.422 226 Q N -1.119 118.646 119.800 -0.059 0.000 2.347 226 Q HA 0.755 5.095 4.340 0.000 0.000 0.271 226 Q C 0.492 176.476 176.000 -0.026 0.000 1.064 226 Q CA 0.069 55.837 55.803 -0.060 0.000 0.800 226 Q CB 1.759 30.349 28.738 -0.248 0.000 1.304 226 Q HN 0.066 nan 8.270 nan 0.000 0.438 227 A N 1.552 124.400 122.820 0.046 0.000 2.169 227 A HA 0.334 4.654 4.320 0.000 0.000 0.210 227 A C 0.956 178.604 177.584 0.107 0.000 1.168 227 A CA 0.776 52.850 52.037 0.061 0.000 0.813 227 A CB 0.071 19.112 19.000 0.069 0.000 0.861 227 A HN 0.640 nan 8.150 nan 0.000 0.481 228 G N -0.353 108.565 108.800 0.197 0.000 2.651 228 G HA2 0.493 4.453 3.960 0.000 0.000 0.260 228 G HA3 0.493 4.453 3.960 0.000 0.000 0.260 228 G C -0.169 174.921 174.900 0.318 0.000 1.216 228 G CA -0.420 44.883 45.100 0.338 0.000 0.913 228 G HN 0.243 nan 8.290 nan 0.000 0.535 229 R N -0.839 119.877 120.500 0.359 0.000 2.668 229 R HA 0.441 4.781 4.340 0.000 0.000 0.272 229 R C -1.189 175.290 176.300 0.299 0.000 1.019 229 R CA -0.725 55.569 56.100 0.324 0.000 0.894 229 R CB 2.098 32.471 30.300 0.120 0.000 1.228 229 R HN 0.545 nan 8.270 nan 0.000 0.460 230 M N 1.964 121.707 119.600 0.237 0.000 2.204 230 M HA 0.380 4.860 4.480 0.000 0.000 0.293 230 M C -1.129 174.901 176.300 -0.449 0.000 0.994 230 M CA -0.681 54.532 55.300 -0.145 0.000 0.925 230 M CB 1.976 34.415 32.600 -0.269 0.000 1.577 230 M HN 0.297 nan 8.290 nan 0.000 0.439 231 N N 2.987 121.456 118.700 -0.386 0.000 2.421 231 N HA 0.414 5.154 4.740 0.000 0.000 0.285 231 N C -1.777 173.247 175.510 -0.810 0.000 1.027 231 N CA -0.115 52.667 53.050 -0.447 0.000 0.918 231 N CB 1.070 39.520 38.487 -0.062 0.000 1.152 231 N HN 0.410 nan 8.380 nan 0.000 0.485 232 Y N 1.609 121.510 120.300 -0.665 0.000 2.360 232 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 232 Y C -0.312 174.900 175.900 -1.146 0.000 1.039 232 Y CA -0.629 56.932 58.100 -0.899 0.000 1.109 232 Y CB 0.840 38.551 38.460 -1.248 0.000 1.201 232 Y HN 0.396 nan 8.280 nan 0.000 0.458 233 Y N 1.540 121.384 120.300 -0.760 0.000 2.633 233 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 233 Y C -0.548 174.781 175.900 -0.950 0.000 1.045 233 Y CA -1.776 55.828 58.100 -0.827 0.000 1.098 233 Y CB 2.008 39.842 38.460 -1.043 0.000 1.296 233 Y HN 0.693 nan 8.280 nan 0.000 0.494 234 W N -0.719 120.211 121.300 -0.618 0.000 3.066 234 W HA 0.716 5.377 4.660 0.000 0.000 0.330 234 W C -1.990 174.446 176.519 -0.139 0.000 1.253 234 W CA -0.987 56.142 57.345 -0.361 0.000 1.187 234 W CB 1.483 30.908 29.460 -0.057 0.000 1.434 234 W HN 0.636 nan 8.180 nan 0.000 0.572 235 T N 0.913 115.598 114.554 0.218 0.000 2.786 235 T HA 0.546 4.896 4.350 0.000 0.000 0.316 235 T C -1.833 173.047 174.700 0.299 0.000 1.503 235 T CA -0.647 61.456 62.100 0.005 0.000 1.019 235 T CB 1.434 70.076 68.868 -0.376 0.000 1.415 235 T HN 0.459 nan 8.240 nan 0.000 0.496 236 L N 3.378 124.752 121.223 0.252 0.000 2.287 236 L HA 0.597 4.937 4.340 0.000 0.000 0.287 236 L C -0.661 176.329 176.870 0.200 0.000 1.022 236 L CA -1.015 53.987 54.840 0.270 0.000 0.814 236 L CB 1.435 43.661 42.059 0.277 0.000 1.217 236 L HN 0.455 nan 8.230 nan 0.000 0.420 237 L N 4.554 125.904 121.223 0.212 0.000 2.257 237 L HA 0.345 4.685 4.340 0.000 0.000 0.290 237 L C -0.150 176.818 176.870 0.164 0.000 1.044 237 L CA -0.234 54.719 54.840 0.188 0.000 0.810 237 L CB 0.694 42.896 42.059 0.238 0.000 1.193 237 L HN 0.371 nan 8.230 nan 0.000 0.425 238 K N 5.933 126.409 120.400 0.127 0.000 2.258 238 K HA 0.325 4.645 4.320 0.000 0.000 0.264 238 K C -2.348 174.299 176.600 0.079 0.000 1.007 238 K CA -1.272 55.075 56.287 0.100 0.000 0.941 238 K CB -0.321 32.228 32.500 0.081 0.000 0.966 238 K HN 0.412 nan 8.250 nan 0.000 0.480 239 P HA -0.066 nan 4.420 nan 0.000 0.262 239 P C 0.634 177.945 177.300 0.017 0.000 1.182 239 P CA 1.199 64.321 63.100 0.038 0.000 0.761 239 P CB 0.475 32.194 31.700 0.032 0.000 0.795 240 G N 1.803 110.597 108.800 -0.010 0.000 2.267 240 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 240 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 240 G C 0.369 175.252 174.900 -0.029 0.000 0.998 240 G CA 0.287 45.370 45.100 -0.028 0.000 0.620 240 G HN 0.610 nan 8.290 nan 0.000 0.529 241 D N 0.480 120.878 120.400 -0.003 0.000 2.383 241 D HA 0.627 5.267 4.640 0.000 0.000 0.248 241 D C 0.310 176.601 176.300 -0.015 0.000 1.170 241 D CA 0.559 54.563 54.000 0.008 0.000 0.977 241 D CB 0.819 41.647 40.800 0.046 0.000 1.120 241 D HN 0.065 nan 8.370 nan 0.000 0.481 242 T N 1.264 115.821 114.554 0.006 0.000 2.841 242 T HA 0.461 4.811 4.350 0.000 0.000 0.283 242 T C -0.335 174.407 174.700 0.071 0.000 1.000 242 T CA -0.525 61.580 62.100 0.008 0.000 0.977 242 T CB 0.789 69.655 68.868 -0.002 0.000 0.979 242 T HN 0.308 nan 8.240 nan 0.000 0.446 243 I N 3.852 124.505 120.570 0.138 0.000 2.377 243 I HA 0.590 4.760 4.170 0.000 0.000 0.293 243 I C -1.225 175.010 176.117 0.197 0.000 0.987 243 I CA -1.126 60.264 61.300 0.150 0.000 1.185 243 I CB 0.635 38.773 38.000 0.229 0.000 1.341 243 I HN 0.601 nan 8.210 nan 0.000 0.455 244 I N 7.428 128.031 120.570 0.054 0.000 2.436 244 I HA 0.343 4.513 4.170 0.000 0.000 0.289 244 I C -1.194 174.880 176.117 -0.071 0.000 1.010 244 I CA -0.491 60.867 61.300 0.095 0.000 1.098 244 I CB 1.550 39.583 38.000 0.055 0.000 1.266 244 I HN 0.386 nan 8.210 nan 0.000 0.434 245 F N 4.220 124.189 119.950 0.032 0.000 2.436 245 F HA 0.463 4.990 4.527 0.000 0.000 0.340 245 F C 0.276 176.061 175.800 -0.024 0.000 1.113 245 F CA -0.516 57.452 58.000 -0.053 0.000 1.022 245 F CB 1.574 40.520 39.000 -0.090 0.000 1.128 245 F HN 0.412 nan 8.300 nan 0.000 0.466 246 E N 2.612 122.871 120.200 0.099 0.000 2.275 246 E HA 0.819 5.169 4.350 0.000 0.000 0.270 246 E C -1.756 174.826 176.600 -0.031 0.000 0.882 246 E CA -0.701 55.749 56.400 0.083 0.000 0.758 246 E CB 1.853 31.635 29.700 0.136 0.000 1.195 246 E HN 0.777 nan 8.360 nan 0.000 0.419 247 A N 3.419 126.167 122.820 -0.121 0.000 2.601 247 A HA 0.442 4.762 4.320 0.000 0.000 0.291 247 A C -1.377 176.066 177.584 -0.236 0.000 1.075 247 A CA -0.670 51.156 52.037 -0.352 0.000 0.671 247 A CB 1.327 20.186 19.000 -0.235 0.000 1.277 247 A HN 0.723 nan 8.150 nan 0.000 0.417 248 N N 0.025 118.487 118.700 -0.397 0.000 2.466 248 N HA 0.487 5.227 4.740 0.000 0.000 0.272 248 N C -0.067 175.066 175.510 -0.628 0.000 1.455 248 N CA 0.532 53.480 53.050 -0.171 0.000 0.875 248 N CB 0.942 39.358 38.487 -0.119 0.000 1.372 248 N HN 2.083 nan 8.380 nan 0.000 0.492 249 G N 0.234 108.524 108.800 -0.849 0.000 2.353 249 G HA2 0.083 4.043 3.960 0.000 0.000 0.308 249 G HA3 0.083 4.043 3.960 0.000 0.000 0.308 249 G C -0.411 173.948 174.900 -0.902 0.000 1.418 249 G CA -0.394 43.986 45.100 -1.199 0.000 0.966 249 G HN 0.051 nan 8.290 nan 0.000 0.638 250 N N -2.275 115.547 118.700 -1.463 0.000 2.809 250 N HA -0.218 4.523 4.740 0.000 0.000 0.244 250 N C 0.596 175.796 175.510 -0.517 0.000 1.018 250 N CA 1.466 53.893 53.050 -1.038 0.000 0.917 250 N CB -0.588 37.449 38.487 -0.751 0.000 1.130 250 N HN 1.005 nan 8.380 nan 0.000 0.591 251 L N 2.307 123.305 121.223 -0.375 0.000 2.360 251 L HA 0.282 4.623 4.340 0.000 0.000 0.276 251 L C 0.126 176.856 176.870 -0.233 0.000 1.121 251 L CA 0.087 54.770 54.840 -0.262 0.000 0.845 251 L CB 0.465 42.377 42.059 -0.245 0.000 1.143 251 L HN -0.004 nan 8.230 nan 0.000 0.452 252 I N 6.542 126.997 120.570 -0.192 0.000 2.377 252 I HA 0.310 4.480 4.170 0.000 0.000 0.282 252 I C 0.725 176.796 176.117 -0.077 0.000 1.091 252 I CA -0.357 60.857 61.300 -0.144 0.000 1.207 252 I CB -0.036 37.881 38.000 -0.139 0.000 1.429 252 I HN 0.767 nan 8.210 nan 0.000 0.491 253 A N 8.781 131.458 122.820 -0.238 0.000 2.466 253 A HA 0.455 4.775 4.320 0.000 0.000 0.238 253 A C -2.301 175.219 177.584 -0.107 0.000 1.074 253 A CA -0.640 51.194 52.037 -0.338 0.000 0.774 253 A CB -0.428 18.076 19.000 -0.826 0.000 1.015 253 A HN 0.374 nan 8.150 nan 0.000 0.498 254 P HA 0.295 nan 4.420 nan 0.000 0.280 254 P C 0.301 177.687 177.300 0.144 0.000 1.244 254 P CA -0.172 62.960 63.100 0.053 0.000 0.784 254 P CB 1.085 32.805 31.700 0.034 0.000 0.913 255 M N 2.511 122.152 119.600 0.070 0.000 2.879 255 M HA 0.234 4.714 4.480 0.000 0.000 0.241 255 M C -0.651 175.462 176.300 -0.312 0.000 1.523 255 M CA 0.764 56.085 55.300 0.036 0.000 1.195 255 M CB 0.624 33.335 32.600 0.185 0.000 1.277 255 M HN 0.114 nan 8.290 nan 0.000 0.557 256 Y N 0.607 120.730 120.300 -0.296 0.000 2.429 256 Y HA 0.740 5.290 4.550 0.000 0.000 0.342 256 Y C -0.150 175.277 175.900 -0.788 0.000 1.004 256 Y CA -0.851 56.905 58.100 -0.573 0.000 1.075 256 Y CB 1.709 39.858 38.460 -0.518 0.000 1.214 256 Y HN 0.222 nan 8.280 nan 0.000 0.455 257 A N 2.176 124.343 122.820 -1.089 0.000 2.437 257 A HA 0.917 5.237 4.320 0.000 0.000 0.288 257 A C -1.996 174.881 177.584 -1.179 0.000 1.201 257 A CA -0.690 50.746 52.037 -1.001 0.000 0.795 257 A CB 1.019 19.487 19.000 -0.885 0.000 1.359 257 A HN 0.525 nan 8.150 nan 0.000 0.435 258 F N -0.188 119.600 119.950 -0.269 0.000 2.507 258 F HA 0.614 5.141 4.527 0.000 0.000 0.328 258 F C 0.551 176.440 175.800 0.148 0.000 1.136 258 F CA -0.544 57.351 58.000 -0.175 0.000 0.930 258 F CB 2.071 40.736 39.000 -0.559 0.000 1.166 258 F HN 0.634 nan 8.300 nan 0.000 0.436 259 A N 5.390 128.472 122.820 0.437 0.000 2.310 259 A HA 0.682 5.002 4.320 0.000 0.000 0.300 259 A C -0.473 177.297 177.584 0.309 0.000 1.269 259 A CA -0.456 51.767 52.037 0.311 0.000 0.909 259 A CB -0.181 18.901 19.000 0.137 0.000 1.144 259 A HN 0.800 nan 8.150 nan 0.000 0.540 260 L N 2.563 123.947 121.223 0.269 0.000 2.350 260 L HA 0.586 4.927 4.340 0.000 0.000 0.275 260 L C 0.088 177.039 176.870 0.136 0.000 1.099 260 L CA -0.660 54.330 54.840 0.249 0.000 0.808 260 L CB 0.848 43.035 42.059 0.213 0.000 1.149 260 L HN 0.609 nan 8.230 nan 0.000 0.442 261 R N 2.439 122.987 120.500 0.080 0.000 2.437 261 R HA 0.469 4.810 4.340 0.000 0.000 0.310 261 R C -0.790 175.467 176.300 -0.073 0.000 0.955 261 R CA -0.745 55.351 56.100 -0.006 0.000 0.851 261 R CB 1.268 31.546 30.300 -0.036 0.000 1.161 261 R HN 0.364 nan 8.270 nan 0.000 0.446 262 R N 0.940 121.382 120.500 -0.097 0.000 2.457 262 R HA 0.709 5.050 4.340 0.000 0.000 0.284 262 R C 0.301 176.425 176.300 -0.294 0.000 1.024 262 R CA -0.564 55.425 56.100 -0.186 0.000 1.025 262 R CB 1.570 31.752 30.300 -0.197 0.000 1.063 262 R HN 0.824 nan 8.270 nan 0.000 0.493 263 G N 0.734 109.299 108.800 -0.392 0.000 2.866 263 G HA2 0.699 4.659 3.960 0.000 0.000 0.289 263 G HA3 0.699 4.659 3.960 0.000 0.000 0.289 263 G C -1.525 173.008 174.900 -0.613 0.000 1.396 263 G CA -0.516 44.333 45.100 -0.418 0.000 0.848 263 G HN 0.282 nan 8.290 nan 0.000 0.515 264 F N -1.331 118.611 119.950 -0.014 0.000 2.593 264 F HA 0.634 5.161 4.527 0.000 0.000 0.320 264 F C 1.089 176.892 175.800 0.004 0.000 1.060 264 F CA 0.158 58.158 58.000 0.000 0.000 0.940 264 F CB 2.364 41.364 39.000 0.000 0.000 1.268 264 F HN 1.107 nan 8.300 nan 0.000 0.475 265 G N 0.584 109.505 108.800 0.202 0.000 2.179 265 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 265 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 265 G C 0.308 175.262 174.900 0.090 0.000 0.977 265 G CA 0.355 45.526 45.100 0.120 0.000 0.641 265 G HN 0.841 nan 8.290 nan 0.000 0.533 266 S N -0.448 115.307 115.700 0.091 0.000 2.661 266 S HA 0.834 5.305 4.470 0.000 0.000 0.265 266 S C 0.575 175.235 174.600 0.100 0.000 1.225 266 S CA 1.070 59.343 58.200 0.122 0.000 0.986 266 S CB 1.423 64.705 63.200 0.137 0.000 1.008 266 S HN 2.027 nan 8.310 nan 0.000 0.565 267 G N 0.057 108.933 108.800 0.127 0.000 2.356 267 G HA2 0.426 4.386 3.960 0.000 0.000 0.294 267 G HA3 0.426 4.386 3.960 0.000 0.000 0.294 267 G C -1.921 173.022 174.900 0.070 0.000 1.423 267 G CA -0.843 44.298 45.100 0.069 0.000 0.806 267 G HN 0.730 nan 8.290 nan 0.000 0.527 268 I N 1.204 121.782 120.570 0.013 0.000 2.378 268 I HA 0.556 4.726 4.170 0.000 0.000 0.291 268 I C 0.262 176.363 176.117 -0.027 0.000 0.992 268 I CA -0.830 60.460 61.300 -0.016 0.000 1.154 268 I CB 1.567 39.532 38.000 -0.059 0.000 1.315 268 I HN 0.634 nan 8.210 nan 0.000 0.448 269 I N 1.668 122.226 120.570 -0.020 0.000 2.957 269 I HA 0.682 4.852 4.170 0.000 0.000 0.310 269 I C -0.713 175.370 176.117 -0.057 0.000 1.063 269 I CA -0.460 60.808 61.300 -0.053 0.000 1.033 269 I CB 2.526 40.475 38.000 -0.084 0.000 1.230 269 I HN 0.288 nan 8.210 nan 0.000 0.447 270 T N 2.453 116.964 114.554 -0.072 0.000 2.792 270 T HA 0.567 4.917 4.350 0.000 0.000 0.280 270 T C -0.578 174.076 174.700 -0.078 0.000 0.990 270 T CA -0.505 61.557 62.100 -0.063 0.000 0.960 270 T CB 1.136 69.976 68.868 -0.046 0.000 0.939 270 T HN 0.733 nan 8.240 nan 0.000 0.439 271 S N 2.026 117.687 115.700 -0.064 0.000 2.556 271 S HA 0.478 4.948 4.470 0.000 0.000 0.271 271 S C -0.293 174.282 174.600 -0.042 0.000 1.135 271 S CA -0.823 57.338 58.200 -0.066 0.000 0.858 271 S CB 0.969 64.128 63.200 -0.068 0.000 1.114 271 S HN 0.747 nan 8.310 nan 0.000 0.468 272 N N 1.777 120.458 118.700 -0.032 0.000 2.204 272 N HA 0.382 5.122 4.740 0.000 0.000 0.219 272 N C 0.005 175.513 175.510 -0.003 0.000 1.151 272 N CA -0.017 53.023 53.050 -0.017 0.000 0.867 272 N CB 0.707 39.188 38.487 -0.010 0.000 1.043 272 N HN 0.602 nan 8.380 nan 0.000 0.516 273 A N -0.110 122.708 122.820 -0.002 0.000 2.286 273 A HA 0.700 5.020 4.320 0.000 0.000 0.286 273 A C 0.113 177.724 177.584 0.045 0.000 1.097 273 A CA -0.490 51.563 52.037 0.026 0.000 0.821 273 A CB 0.510 19.521 19.000 0.017 0.000 1.076 273 A HN 0.259 nan 8.150 nan 0.000 0.490 274 S N 0.279 116.037 115.700 0.097 0.000 2.617 274 S HA 0.490 4.960 4.470 0.000 0.000 0.283 274 S C 0.013 174.704 174.600 0.150 0.000 1.189 274 S CA -0.482 57.772 58.200 0.090 0.000 1.036 274 S CB 1.079 64.323 63.200 0.075 0.000 1.014 274 S HN 0.733 nan 8.310 nan 0.000 0.522 275 M N 3.380 122.992 119.600 0.020 0.000 2.217 275 M HA 0.257 4.737 4.480 0.000 0.000 0.354 275 M C -0.648 175.609 176.300 -0.072 0.000 1.225 275 M CA 0.824 56.132 55.300 0.013 0.000 1.137 275 M CB -0.092 32.474 32.600 -0.057 0.000 1.576 275 M HN 0.655 nan 8.290 nan 0.000 0.461 276 H N 2.044 121.117 119.070 0.004 0.000 2.949 276 H HA 0.318 4.874 4.556 0.000 0.000 0.356 276 H C -0.898 174.434 175.328 0.008 0.000 1.212 276 H CA -0.842 55.210 56.048 0.006 0.000 1.136 276 H CB 1.511 31.281 29.762 0.013 0.000 1.869 276 H HN 0.536 nan 8.280 nan 0.000 0.556 277 E N 2.149 122.425 120.200 0.127 0.000 1.892 277 E HA 0.195 4.545 4.350 0.000 0.000 0.271 277 E C -0.401 176.249 176.600 0.083 0.000 1.146 277 E CA -0.088 56.357 56.400 0.075 0.000 1.096 277 E CB -0.531 29.197 29.700 0.046 0.000 1.155 277 E HN 0.399 nan 8.360 nan 0.000 0.458 278 c N 0.583 119.234 118.600 0.085 0.000 2.994 278 c HA 0.702 5.272 4.570 0.000 0.000 0.304 278 c C -0.133 173.993 174.090 0.059 0.000 1.273 278 c CA -1.293 55.075 56.329 0.064 0.000 1.537 278 c CB 1.281 43.827 42.510 0.060 0.000 2.001 278 c HN 0.426 nan 8.230 nan 0.000 0.471 279 N N -0.112 118.616 118.700 0.046 0.000 2.272 279 N HA 0.815 5.555 4.740 0.000 0.000 0.305 279 N C -0.918 174.616 175.510 0.040 0.000 1.103 279 N CA 0.299 53.377 53.050 0.046 0.000 0.791 279 N CB 2.326 40.835 38.487 0.036 0.000 1.356 279 N HN 1.076 nan 8.380 nan 0.000 0.486 280 T N 0.360 114.941 114.554 0.044 0.000 2.792 280 T HA 0.403 4.754 4.350 0.000 0.000 0.303 280 T C -0.272 174.442 174.700 0.024 0.000 1.310 280 T CA -0.417 61.700 62.100 0.029 0.000 1.007 280 T CB 0.968 69.850 68.868 0.025 0.000 1.335 280 T HN 0.494 nan 8.240 nan 0.000 0.504 281 K N -0.016 120.390 120.400 0.011 0.000 2.360 281 K HA 0.317 4.637 4.320 0.000 0.000 0.196 281 K C -0.058 176.535 176.600 -0.013 0.000 1.049 281 K CA -0.014 56.275 56.287 0.004 0.000 1.049 281 K CB 0.682 33.184 32.500 0.003 0.000 0.881 281 K HN 0.451 nan 8.250 nan 0.000 0.542 282 c N 1.723 120.311 118.600 -0.020 0.000 2.432 282 c HA 0.425 4.995 4.570 0.000 0.000 0.334 282 c C -1.514 172.534 174.090 -0.070 0.000 1.155 282 c CA -0.521 55.782 56.329 -0.043 0.000 1.335 282 c CB 0.804 43.302 42.510 -0.020 0.000 1.964 282 c HN 0.294 nan 8.230 nan 0.000 0.444 283 Q N 3.320 123.033 119.800 -0.145 0.000 2.340 283 Q HA 0.755 5.095 4.340 0.000 0.000 0.268 283 Q C -0.112 175.745 176.000 -0.238 0.000 1.031 283 Q CA 0.053 55.732 55.803 -0.205 0.000 0.804 283 Q CB 1.950 30.464 28.738 -0.374 0.000 1.286 283 Q HN 0.910 nan 8.270 nan 0.000 0.448 284 T N 0.362 114.786 114.554 -0.216 0.000 2.930 284 T HA 0.582 4.932 4.350 0.000 0.000 0.290 284 T C -2.098 172.401 174.700 -0.336 0.000 1.052 284 T CA -2.165 59.768 62.100 -0.278 0.000 1.017 284 T CB 1.489 70.219 68.868 -0.231 0.000 1.137 284 T HN 0.400 nan 8.240 nan 0.000 0.511 285 P HA 0.065 nan 4.420 nan 0.000 0.221 285 P C 1.256 178.378 177.300 -0.296 0.000 1.145 285 P CA 0.802 63.669 63.100 -0.389 0.000 0.795 285 P CB -0.005 31.367 31.700 -0.547 0.000 0.775 286 L N -3.235 117.770 121.223 -0.363 0.000 2.354 286 L HA 0.314 4.654 4.340 0.000 0.000 0.212 286 L C 1.210 177.858 176.870 -0.370 0.000 1.091 286 L CA 0.367 54.996 54.840 -0.351 0.000 0.828 286 L CB -0.396 41.373 42.059 -0.484 0.000 0.973 286 L HN 0.039 nan 8.230 nan 0.000 0.461 287 G N -0.883 107.720 108.800 -0.328 0.000 2.325 287 G HA2 0.468 4.428 3.960 0.000 0.000 0.297 287 G HA3 0.468 4.428 3.960 0.000 0.000 0.297 287 G C -1.740 173.132 174.900 -0.047 0.000 1.448 287 G CA -0.250 44.802 45.100 -0.079 0.000 0.838 287 G HN 0.043 nan 8.290 nan 0.000 0.579 288 A N -0.507 122.331 122.820 0.031 0.000 2.304 288 A HA 0.835 5.156 4.320 0.000 0.000 0.271 288 A C 0.009 177.628 177.584 0.059 0.000 1.091 288 A CA -0.305 51.743 52.037 0.017 0.000 0.812 288 A CB 0.367 19.381 19.000 0.023 0.000 1.056 288 A HN 0.860 nan 8.150 nan 0.000 0.489 289 I N 0.988 121.580 120.570 0.035 0.000 2.509 289 I HA 0.280 4.451 4.170 0.000 0.000 0.293 289 I C -0.537 175.597 176.117 0.029 0.000 1.020 289 I CA -0.550 60.781 61.300 0.051 0.000 1.088 289 I CB 2.187 40.218 38.000 0.052 0.000 1.267 289 I HN 0.733 nan 8.210 nan 0.000 0.430 290 N N 4.219 122.935 118.700 0.028 0.000 2.623 290 N HA 0.466 5.206 4.740 0.000 0.000 0.256 290 N C -1.394 174.126 175.510 0.016 0.000 1.045 290 N CA -0.080 52.980 53.050 0.017 0.000 0.863 290 N CB 1.174 39.669 38.487 0.014 0.000 1.182 290 N HN 0.625 nan 8.380 nan 0.000 0.523 291 S N 1.352 117.060 115.700 0.013 0.000 2.565 291 S HA 0.502 4.972 4.470 0.000 0.000 0.269 291 S C -0.465 174.135 174.600 -0.000 0.000 1.153 291 S CA -0.550 57.656 58.200 0.010 0.000 0.835 291 S CB 0.938 64.151 63.200 0.021 0.000 1.122 291 S HN 0.274 nan 8.310 nan 0.000 0.462 292 S N 1.432 117.129 115.700 -0.005 0.000 2.559 292 S HA 0.373 4.844 4.470 0.000 0.000 0.226 292 S C 0.269 174.851 174.600 -0.030 0.000 1.000 292 S CA -0.410 57.779 58.200 -0.017 0.000 0.948 292 S CB -0.174 63.018 63.200 -0.014 0.000 0.870 292 S HN 0.576 nan 8.310 nan 0.000 0.497 293 L N 3.140 124.351 121.223 -0.020 0.000 2.467 293 L HA 0.161 4.501 4.340 0.000 0.000 0.270 293 L C -1.044 175.771 176.870 -0.093 0.000 1.205 293 L CA -1.198 53.623 54.840 -0.031 0.000 0.828 293 L CB -0.001 42.066 42.059 0.014 0.000 1.101 293 L HN 0.004 nan 8.230 nan 0.000 0.479 294 P HA -0.073 nan 4.420 nan 0.000 0.225 294 P C -0.389 176.576 177.300 -0.559 0.000 1.156 294 P CA 1.231 64.059 63.100 -0.453 0.000 0.787 294 P CB 0.270 31.557 31.700 -0.688 0.000 0.802 295 Y N -0.087 120.214 120.300 0.001 0.000 2.602 295 Y HA 0.548 5.098 4.550 0.000 0.000 0.342 295 Y C 0.296 176.201 175.900 0.009 0.000 1.029 295 Y CA -1.095 57.002 58.100 -0.005 0.000 1.080 295 Y CB 1.589 40.029 38.460 -0.033 0.000 1.284 295 Y HN -0.191 nan 8.280 nan 0.000 0.485 296 Q N -0.124 119.795 119.800 0.198 0.000 2.353 296 Q HA 0.386 4.726 4.340 0.000 0.000 0.275 296 Q C -1.412 174.661 176.000 0.123 0.000 1.029 296 Q CA -0.978 54.917 55.803 0.153 0.000 0.848 296 Q CB 1.400 30.237 28.738 0.166 0.000 1.390 296 Q HN 0.579 nan 8.270 nan 0.000 0.401 297 N N 1.921 120.686 118.700 0.108 0.000 2.282 297 N HA 0.223 4.964 4.740 0.000 0.000 0.240 297 N C -0.147 175.545 175.510 0.303 0.000 1.182 297 N CA -0.191 52.903 53.050 0.073 0.000 0.874 297 N CB 0.100 38.573 38.487 -0.023 0.000 1.126 297 N HN 0.739 nan 8.380 nan 0.000 0.516 298 I N -0.631 120.133 120.570 0.324 0.000 2.206 298 I HA -0.027 4.143 4.170 0.000 0.000 0.239 298 I C 0.451 176.700 176.117 0.220 0.000 1.078 298 I CA 0.988 62.441 61.300 0.255 0.000 1.367 298 I CB -0.069 38.053 38.000 0.203 0.000 1.078 298 I HN 0.303 nan 8.210 nan 0.000 0.413 299 H N -0.213 118.862 119.070 0.007 0.000 3.094 299 H HA 0.156 4.712 4.556 0.000 0.000 0.346 299 H C -2.307 172.602 175.328 -0.698 0.000 1.238 299 H CA -1.113 54.726 56.048 -0.348 0.000 1.209 299 H CB 2.514 32.136 29.762 -0.233 0.000 1.911 299 H HN -0.231 nan 8.280 nan 0.000 0.540 300 P HA -0.034 nan 4.420 nan 0.000 0.225 300 P C 0.218 177.435 177.300 -0.137 0.000 1.156 300 P CA 0.285 62.931 63.100 -0.758 0.000 0.787 300 P CB 0.893 32.144 31.700 -0.748 0.000 0.802 301 V N 1.810 121.830 119.914 0.177 0.000 2.406 301 V HA 0.310 4.430 4.120 0.000 0.000 0.272 301 V C 0.656 176.717 176.094 -0.055 0.000 1.043 301 V CA 0.149 62.474 62.300 0.041 0.000 0.915 301 V CB 0.847 32.664 31.823 -0.011 0.000 0.988 301 V HN 0.247 nan 8.190 nan 0.000 0.466 302 T N 3.176 117.689 114.554 -0.068 0.000 2.916 302 T HA 0.788 5.138 4.350 0.000 0.000 0.305 302 T C -0.985 173.647 174.700 -0.113 0.000 1.119 302 T CA -0.651 61.393 62.100 -0.092 0.000 1.008 302 T CB 1.832 70.677 68.868 -0.038 0.000 1.129 302 T HN 0.296 nan 8.240 nan 0.000 0.480 303 I N 1.929 122.399 120.570 -0.166 0.000 2.466 303 I HA 0.645 4.815 4.170 0.000 0.000 0.289 303 I C 0.896 176.939 176.117 -0.124 0.000 1.026 303 I CA -0.153 61.043 61.300 -0.173 0.000 1.078 303 I CB 1.391 39.178 38.000 -0.356 0.000 1.249 303 I HN 1.309 nan 8.210 nan 0.000 0.429 304 G N 5.718 114.484 108.800 -0.057 0.000 2.516 304 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 304 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 304 G C -0.749 174.141 174.900 -0.018 0.000 1.165 304 G CA -0.654 44.429 45.100 -0.028 0.000 1.013 304 G HN 0.591 nan 8.290 nan 0.000 0.590 305 E N 0.223 120.414 120.200 -0.016 0.000 2.141 305 E HA 0.550 4.900 4.350 0.000 0.000 0.259 305 E C -0.590 176.003 176.600 -0.012 0.000 0.883 305 E CA -0.485 55.907 56.400 -0.012 0.000 0.744 305 E CB 1.282 30.976 29.700 -0.011 0.000 1.150 305 E HN 0.661 nan 8.360 nan 0.000 0.420 306 c N 2.792 121.388 118.600 -0.007 0.000 2.973 306 c HA 0.601 5.171 4.570 0.000 0.000 0.329 306 c C -2.158 171.936 174.090 0.007 0.000 1.327 306 c CA -1.507 54.824 56.329 0.002 0.000 1.632 306 c CB 1.127 43.642 42.510 0.009 0.000 2.098 306 c HN 0.600 nan 8.230 nan 0.000 0.469 307 P HA 0.358 nan 4.420 nan 0.000 0.276 307 P C -1.112 176.224 177.300 0.059 0.000 1.252 307 P CA -0.449 62.657 63.100 0.010 0.000 0.802 307 P CB 0.460 32.178 31.700 0.031 0.000 1.035 308 K N 1.318 121.748 120.400 0.050 0.000 2.379 308 K HA 0.114 4.435 4.320 0.000 0.000 0.284 308 K C -0.950 175.779 176.600 0.215 0.000 1.044 308 K CA -0.151 56.215 56.287 0.130 0.000 0.974 308 K CB -0.460 32.120 32.500 0.132 0.000 0.962 308 K HN 0.313 nan 8.250 nan 0.000 0.474 309 Y N 5.134 125.487 120.300 0.089 0.000 2.377 309 Y HA 0.362 4.912 4.550 0.000 0.000 0.330 309 Y C -0.420 175.518 175.900 0.063 0.000 1.108 309 Y CA -0.123 58.020 58.100 0.071 0.000 1.308 309 Y CB 0.474 38.955 38.460 0.035 0.000 1.216 309 Y HN 0.338 nan 8.280 nan 0.000 0.518 310 V N 4.211 123.664 119.914 -0.768 0.000 3.114 310 V HA 0.557 4.677 4.120 0.000 0.000 0.308 310 V C 0.076 175.676 176.094 -0.824 0.000 1.168 310 V CA -1.310 60.622 62.300 -0.614 0.000 1.015 310 V CB 2.247 33.858 31.823 -0.353 0.000 1.050 310 V HN 0.778 nan 8.190 nan 0.000 0.433 311 R N 0.378 120.590 120.500 -0.479 0.000 2.313 311 R HA 0.238 4.578 4.340 0.000 0.000 0.199 311 R C 0.575 176.753 176.300 -0.205 0.000 0.958 311 R CA 0.120 56.038 56.100 -0.303 0.000 1.047 311 R CB 0.119 30.332 30.300 -0.145 0.000 0.955 311 R HN 0.761 nan 8.270 nan 0.000 0.481 312 S N 0.595 116.158 115.700 -0.228 0.000 2.568 312 S HA 0.117 4.587 4.470 0.000 0.000 0.282 312 S C 1.088 175.621 174.600 -0.112 0.000 1.338 312 S CA -0.114 57.987 58.200 -0.164 0.000 1.045 312 S CB 1.565 64.645 63.200 -0.201 0.000 0.873 312 S HN 0.369 nan 8.310 nan 0.000 0.516 313 A N 2.082 124.855 122.820 -0.077 0.000 2.115 313 A HA 0.289 4.609 4.320 0.000 0.000 0.211 313 A C 0.729 178.290 177.584 -0.039 0.000 1.169 313 A CA 0.465 52.475 52.037 -0.045 0.000 0.787 313 A CB 0.126 19.106 19.000 -0.032 0.000 0.858 313 A HN 0.679 nan 8.150 nan 0.000 0.474 314 K N -0.317 120.051 120.400 -0.053 0.000 2.550 314 K HA 0.609 4.929 4.320 0.000 0.000 0.252 314 K C -2.247 174.318 176.600 -0.058 0.000 0.943 314 K CA -0.494 55.768 56.287 -0.041 0.000 0.806 314 K CB 1.197 33.679 32.500 -0.029 0.000 1.289 314 K HN 0.123 nan 8.250 nan 0.000 0.435 315 L N 4.630 125.829 121.223 -0.040 0.000 2.563 315 L HA 0.436 4.776 4.340 0.000 0.000 0.259 315 L C -0.865 176.009 176.870 0.008 0.000 1.034 315 L CA -0.531 54.284 54.840 -0.041 0.000 0.899 315 L CB 1.697 43.707 42.059 -0.082 0.000 1.159 315 L HN 0.537 nan 8.230 nan 0.000 0.456 316 R N 3.330 123.832 120.500 0.005 0.000 2.480 316 R HA 0.606 4.946 4.340 0.000 0.000 0.306 316 R C -1.047 175.265 176.300 0.020 0.000 0.958 316 R CA -0.589 55.522 56.100 0.018 0.000 0.861 316 R CB 1.931 32.239 30.300 0.012 0.000 1.171 316 R HN 0.500 nan 8.270 nan 0.000 0.445 317 M N 5.912 125.531 119.600 0.031 0.000 2.088 317 M HA 0.195 4.675 4.480 0.000 0.000 0.346 317 M C -0.708 175.610 176.300 0.031 0.000 1.111 317 M CA -0.667 54.650 55.300 0.030 0.000 1.017 317 M CB 1.448 34.070 32.600 0.037 0.000 1.568 317 M HN 0.482 nan 8.290 nan 0.000 0.445 318 V N 5.928 125.858 119.914 0.026 0.000 2.655 318 V HA 0.157 4.277 4.120 0.000 0.000 0.300 318 V C 0.849 176.964 176.094 0.034 0.000 1.044 318 V CA 1.274 63.594 62.300 0.035 0.000 1.095 318 V CB 1.254 33.093 31.823 0.027 0.000 0.952 318 V HN 1.102 nan 8.190 nan 0.000 0.485 319 T N 2.655 117.240 114.554 0.052 0.000 3.058 319 T HA 0.362 4.712 4.350 0.000 0.000 0.247 319 T C 1.077 175.790 174.700 0.021 0.000 0.987 319 T CA 0.476 62.594 62.100 0.031 0.000 1.062 319 T CB -0.301 68.587 68.868 0.033 0.000 1.048 319 T HN 0.971 nan 8.240 nan 0.000 0.468 320 G N 2.402 111.252 108.800 0.083 0.000 2.514 320 G HA2 0.591 4.551 3.960 0.000 0.000 0.245 320 G HA3 0.591 4.551 3.960 0.000 0.000 0.245 320 G C -0.233 174.714 174.900 0.078 0.000 1.488 320 G CA -0.454 44.701 45.100 0.093 0.000 1.063 320 G HN 0.719 nan 8.290 nan 0.000 0.557 321 L N -3.184 118.106 121.223 0.111 0.000 2.256 321 L HA 0.697 5.037 4.340 0.000 0.000 0.261 321 L C 0.534 177.435 176.870 0.052 0.000 1.022 321 L CA -1.365 53.502 54.840 0.045 0.000 0.828 321 L CB 1.441 43.497 42.059 -0.005 0.000 1.374 321 L HN 0.412 nan 8.230 nan 0.000 0.436 322 R N 1.513 122.010 120.500 -0.005 0.000 2.486 322 R HA -0.045 4.295 4.340 0.000 0.000 0.303 322 R C -0.452 175.878 176.300 0.050 0.000 0.958 322 R CA 0.130 56.233 56.100 0.005 0.000 1.077 322 R CB -0.046 30.233 30.300 -0.035 0.000 0.921 322 R HN 0.729 nan 8.270 nan 0.000 0.406 323 N N 4.815 123.552 118.700 0.061 0.000 2.408 323 N HA 0.149 4.890 4.740 0.000 0.000 0.257 323 N C -1.046 174.502 175.510 0.064 0.000 1.064 323 N CA -0.170 52.923 53.050 0.072 0.000 0.952 323 N CB 0.545 39.059 38.487 0.046 0.000 1.093 323 N HN 0.509 nan 8.380 nan 0.000 0.490 324 I N 5.486 126.111 120.570 0.092 0.000 2.623 324 I HA 0.246 4.416 4.170 0.000 0.000 0.275 324 I C -1.629 174.504 176.117 0.028 0.000 1.108 324 I CA -1.637 59.707 61.300 0.073 0.000 1.120 324 I CB 1.750 39.827 38.000 0.128 0.000 1.249 324 I HN 0.454 nan 8.210 nan 0.000 0.500 325 P HA -0.185 nan 4.420 nan 0.000 0.217 325 P C 1.049 178.329 177.300 -0.033 0.000 1.148 325 P CA 1.276 64.357 63.100 -0.032 0.000 0.828 325 P CB 0.259 31.943 31.700 -0.026 0.000 0.783 326 A N -1.893 120.918 122.820 -0.015 0.000 2.860 326 A HA -0.264 4.057 4.320 0.000 0.000 0.267 326 A C 0.710 178.282 177.584 -0.020 0.000 1.421 326 A CA 1.010 53.037 52.037 -0.017 0.000 0.831 326 A CB -2.374 16.606 19.000 -0.033 0.000 1.041 326 A HN 0.442 nan 8.150 nan 0.000 0.623 327 R N 0.000 120.489 120.500 -0.018 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 327 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535