REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rvz_1_C DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDPL LPVRSWSYIV ETPNSENGIc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKE SSWPNHNTNG VTAAcSHEGK SSFYRNLLWL DATA SEQUENCE TEKEGSYPKL KNSYVNKKGK EVLVLWGIHH PPNSKEQQNL YQNENAYVSV DATA SEQUENCE VTSNYNRRFT PEIAERPKVR DQAGRMNYYW TLLKPGDTII FEANGNLIAP DATA SEQUENCE MYAFALRRGF GSGIITSNAS MHEcNTKcQT PLGAINSSLP YQNIHPVTIG DATA SEQUENCE EcPKYVRSAK LRMVTGLRNI PAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.298 176.300 -0.004 0.000 2.045 5 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 5 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 6 T N 1.541 116.092 114.554 -0.005 0.000 2.887 6 T HA 0.749 5.099 4.350 0.000 0.000 0.288 6 T C -0.296 174.401 174.700 -0.006 0.000 1.021 6 T CA -0.604 61.492 62.100 -0.005 0.000 1.000 6 T CB 1.691 70.555 68.868 -0.007 0.000 1.034 6 T HN 0.360 nan 8.240 nan 0.000 0.467 7 I N 1.781 122.348 120.570 -0.005 0.000 2.478 7 I HA 0.535 4.705 4.170 0.000 0.000 0.287 7 I C -1.098 175.016 176.117 -0.006 0.000 1.042 7 I CA -0.494 60.803 61.300 -0.005 0.000 1.067 7 I CB 0.550 38.548 38.000 -0.003 0.000 1.233 7 I HN 0.692 nan 8.210 nan 0.000 0.431 8 C N 6.764 126.058 119.300 -0.010 0.000 2.454 8 C HA 0.642 5.102 4.460 0.000 0.000 0.336 8 C C -0.265 174.719 174.990 -0.010 0.000 1.189 8 C CA -0.623 58.387 59.018 -0.013 0.000 1.877 8 C CB 1.253 28.977 27.740 -0.025 0.000 2.348 8 C HN 0.520 nan 8.230 nan 0.000 0.508 9 I N 2.150 122.717 120.570 -0.005 0.000 2.378 9 I HA 0.706 4.876 4.170 0.000 0.000 0.291 9 I C 0.692 176.808 176.117 -0.002 0.000 0.992 9 I CA 0.653 61.958 61.300 0.008 0.000 1.154 9 I CB 1.056 39.071 38.000 0.025 0.000 1.315 9 I HN 0.916 nan 8.210 nan 0.000 0.448 10 G N 4.680 113.473 108.800 -0.011 0.000 2.827 10 G HA2 0.703 4.663 3.960 0.000 0.000 0.296 10 G HA3 0.703 4.663 3.960 0.000 0.000 0.296 10 G C -1.806 173.099 174.900 0.008 0.000 1.362 10 G CA -0.510 44.535 45.100 -0.092 0.000 0.809 10 G HN 0.406 nan 8.290 nan 0.000 0.522 11 Y N -2.122 118.190 120.300 0.020 0.000 2.605 11 Y HA 0.767 5.317 4.550 0.000 0.000 0.343 11 Y C -0.032 175.902 175.900 0.057 0.000 1.036 11 Y CA -1.583 56.542 58.100 0.041 0.000 1.065 11 Y CB 0.760 39.240 38.460 0.034 0.000 1.288 11 Y HN 0.787 nan 8.280 nan 0.000 0.481 12 H N 1.005 120.193 119.070 0.197 0.000 2.771 12 H HA 0.629 5.185 4.556 0.000 0.000 0.364 12 H C -0.885 174.545 175.328 0.168 0.000 1.133 12 H CA 0.641 56.760 56.048 0.118 0.000 1.423 12 H CB 0.616 30.420 29.762 0.070 0.000 1.425 12 H HN 1.037 nan 8.280 nan 0.000 0.606 13 A N 3.773 126.215 122.820 -0.631 0.000 2.612 13 A HA 0.520 4.840 4.320 0.000 0.000 0.293 13 A C -1.214 176.078 177.584 -0.487 0.000 1.075 13 A CA -0.366 51.472 52.037 -0.332 0.000 0.680 13 A CB 1.439 20.365 19.000 -0.123 0.000 1.279 13 A HN 1.024 nan 8.150 nan 0.000 0.411 14 N N -0.878 117.722 118.700 -0.166 0.000 3.526 14 N HA 0.298 5.038 4.740 0.000 0.000 0.328 14 N C -0.458 175.043 175.510 -0.015 0.000 1.601 14 N CA -0.103 52.905 53.050 -0.070 0.000 0.834 14 N CB 0.033 38.557 38.487 0.061 0.000 1.983 14 N HN 0.440 nan 8.380 nan 0.000 0.579 15 N N -1.574 117.127 118.700 0.003 0.000 2.270 15 N HA 0.173 4.913 4.740 0.000 0.000 0.198 15 N C -0.444 175.068 175.510 0.003 0.000 1.117 15 N CA -0.369 52.681 53.050 0.001 0.000 0.845 15 N CB 0.229 38.714 38.487 -0.002 0.000 0.980 15 N HN 0.490 nan 8.380 nan 0.000 0.486 16 S N 0.297 116.003 115.700 0.010 0.000 2.558 16 S HA 0.035 4.505 4.470 0.000 0.000 0.293 16 S C 1.039 175.643 174.600 0.006 0.000 1.292 16 S CA 0.301 58.501 58.200 -0.000 0.000 1.063 16 S CB 0.214 63.414 63.200 0.001 0.000 0.831 16 S HN 0.528 nan 8.310 nan 0.000 0.499 17 T N 0.739 115.292 114.554 -0.002 0.000 3.085 17 T HA 0.244 4.594 4.350 0.000 0.000 0.264 17 T C -0.249 174.452 174.700 0.002 0.000 1.019 17 T CA -0.604 61.497 62.100 0.002 0.000 0.910 17 T CB -0.191 68.675 68.868 -0.002 0.000 1.059 17 T HN 0.496 nan 8.240 nan 0.000 0.542 18 D N 3.918 124.319 120.400 0.001 0.000 2.488 18 D HA 0.286 4.926 4.640 0.000 0.000 0.238 18 D C 0.601 176.907 176.300 0.009 0.000 1.138 18 D CA 0.766 54.768 54.000 0.003 0.000 0.873 18 D CB 1.104 41.907 40.800 0.004 0.000 1.183 18 D HN 0.577 nan 8.370 nan 0.000 0.458 19 T N -1.811 112.747 114.554 0.006 0.000 2.906 19 T HA 0.731 5.081 4.350 0.000 0.000 0.295 19 T C -0.233 174.469 174.700 0.003 0.000 1.061 19 T CA -0.891 61.212 62.100 0.005 0.000 1.000 19 T CB 1.512 70.380 68.868 0.001 0.000 1.103 19 T HN 0.251 nan 8.240 nan 0.000 0.486 20 V N -1.487 118.428 119.914 0.002 0.000 3.188 20 V HA 0.800 4.920 4.120 0.000 0.000 0.305 20 V C -1.660 174.430 176.094 -0.007 0.000 1.232 20 V CA -1.104 61.195 62.300 -0.002 0.000 1.043 20 V CB 2.084 33.908 31.823 0.002 0.000 1.068 20 V HN 0.921 nan 8.190 nan 0.000 0.439 21 D N 1.262 121.655 120.400 -0.012 0.000 2.326 21 D HA 0.839 5.479 4.640 0.000 0.000 0.248 21 D C 0.090 176.381 176.300 -0.015 0.000 1.001 21 D CA 0.198 54.189 54.000 -0.015 0.000 0.961 21 D CB 2.090 42.878 40.800 -0.020 0.000 1.183 21 D HN 1.171 nan 8.370 nan 0.000 0.502 22 T N -3.811 110.734 114.554 -0.015 0.000 2.812 22 T HA 0.335 4.685 4.350 0.000 0.000 0.294 22 T C 1.017 175.707 174.700 -0.016 0.000 1.159 22 T CA -0.710 61.381 62.100 -0.015 0.000 1.008 22 T CB 0.488 69.349 68.868 -0.013 0.000 1.289 22 T HN -0.041 nan 8.240 nan 0.000 0.514 23 V N 0.809 120.714 119.914 -0.015 0.000 2.295 23 V HA -0.074 4.046 4.120 0.000 0.000 0.246 23 V C 2.489 178.575 176.094 -0.013 0.000 1.049 23 V CA 1.708 63.999 62.300 -0.015 0.000 1.024 23 V CB -1.127 30.688 31.823 -0.014 0.000 0.648 23 V HN 0.735 nan 8.190 nan 0.000 0.447 24 L N -0.993 120.223 121.223 -0.013 0.000 2.270 24 L HA 0.195 4.535 4.340 0.000 0.000 0.210 24 L C 1.036 177.899 176.870 -0.011 0.000 1.104 24 L CA 0.695 55.528 54.840 -0.011 0.000 0.804 24 L CB 0.136 42.188 42.059 -0.011 0.000 0.937 24 L HN 0.411 nan 8.230 nan 0.000 0.450 25 E N 0.220 120.413 120.200 -0.011 0.000 2.321 25 E HA 0.305 4.655 4.350 0.000 0.000 0.278 25 E C -1.166 175.428 176.600 -0.010 0.000 0.902 25 E CA -0.621 55.773 56.400 -0.010 0.000 0.758 25 E CB 1.739 31.434 29.700 -0.009 0.000 1.213 25 E HN -0.040 nan 8.360 nan 0.000 0.426 26 K N 2.181 122.575 120.400 -0.010 0.000 2.090 26 K HA 0.355 4.675 4.320 0.000 0.000 0.249 26 K C -0.335 176.261 176.600 -0.008 0.000 0.995 26 K CA -0.830 55.450 56.287 -0.010 0.000 0.914 26 K CB 0.552 33.045 32.500 -0.011 0.000 1.057 26 K HN 0.518 nan 8.250 nan 0.000 0.462 27 N N 0.319 119.015 118.700 -0.008 0.000 2.666 27 N HA -0.167 4.573 4.740 0.000 0.000 0.274 27 N C -1.146 174.363 175.510 -0.002 0.000 1.043 27 N CA 0.444 53.491 53.050 -0.005 0.000 0.782 27 N CB -1.100 37.384 38.487 -0.005 0.000 0.912 27 N HN 0.194 nan 8.380 nan 0.000 0.556 28 V N 1.326 121.240 119.914 -0.001 0.000 2.364 28 V HA 0.154 4.274 4.120 0.000 0.000 0.272 28 V C 0.965 177.064 176.094 0.008 0.000 1.036 28 V CA -0.448 61.853 62.300 0.002 0.000 0.880 28 V CB 1.655 33.478 31.823 -0.001 0.000 0.991 28 V HN 0.267 nan 8.190 nan 0.000 0.460 29 T N 5.733 120.294 114.554 0.012 0.000 2.834 29 T HA 0.424 4.774 4.350 0.000 0.000 0.298 29 T C 0.015 174.733 174.700 0.030 0.000 0.966 29 T CA -0.095 62.016 62.100 0.019 0.000 1.141 29 T CB 0.847 69.726 68.868 0.018 0.000 0.905 29 T HN 0.712 nan 8.240 nan 0.000 0.535 30 V N 0.730 120.668 119.914 0.041 0.000 3.040 30 V HA 0.645 4.765 4.120 0.000 0.000 0.312 30 V C 1.200 177.357 176.094 0.105 0.000 1.115 30 V CA -0.606 61.734 62.300 0.067 0.000 0.998 30 V CB 1.342 33.200 31.823 0.060 0.000 1.042 30 V HN 0.831 nan 8.190 nan 0.000 0.433 31 T N -1.177 113.488 114.554 0.185 0.000 2.857 31 T HA 0.065 4.415 4.350 0.000 0.000 0.266 31 T C 0.485 175.422 174.700 0.395 0.000 1.048 31 T CA 1.468 63.769 62.100 0.336 0.000 1.139 31 T CB -0.446 68.736 68.868 0.524 0.000 0.874 31 T HN 0.873 nan 8.240 nan 0.000 0.455 32 H N 0.383 119.484 119.070 0.052 0.000 2.865 32 H HA 0.715 5.272 4.556 0.000 0.000 0.362 32 H C -0.596 174.742 175.328 0.017 0.000 1.114 32 H CA -0.756 55.309 56.048 0.028 0.000 1.208 32 H CB 2.112 31.880 29.762 0.010 0.000 1.727 32 H HN 0.453 nan 8.280 nan 0.000 0.534 33 S N 0.996 116.755 115.700 0.100 0.000 2.656 33 S HA 0.835 5.305 4.470 0.000 0.000 0.273 33 S C -1.503 173.122 174.600 0.043 0.000 1.168 33 S CA -0.808 57.429 58.200 0.062 0.000 0.817 33 S CB 1.607 64.831 63.200 0.039 0.000 1.146 33 S HN 0.323 nan 8.310 nan 0.000 0.475 34 V N 1.535 121.470 119.914 0.036 0.000 2.686 34 V HA 0.495 4.615 4.120 0.000 0.000 0.306 34 V C -0.392 175.721 176.094 0.031 0.000 1.065 34 V CA -0.822 61.496 62.300 0.031 0.000 0.894 34 V CB 1.635 33.479 31.823 0.034 0.000 1.004 34 V HN 1.009 nan 8.190 nan 0.000 0.424 35 N N 3.382 122.099 118.700 0.028 0.000 2.458 35 N HA 0.380 5.120 4.740 0.000 0.000 0.270 35 N C 0.225 175.767 175.510 0.053 0.000 1.102 35 N CA -0.460 52.611 53.050 0.034 0.000 0.967 35 N CB 0.981 39.483 38.487 0.026 0.000 1.078 35 N HN 0.692 nan 8.380 nan 0.000 0.471 36 L N 3.070 124.341 121.223 0.080 0.000 2.766 36 L HA 0.250 4.591 4.340 0.000 0.000 0.242 36 L C -0.244 176.742 176.870 0.194 0.000 1.136 36 L CA -0.144 54.779 54.840 0.137 0.000 0.933 36 L CB 0.336 42.520 42.059 0.208 0.000 1.241 36 L HN 0.507 nan 8.230 nan 0.000 0.522 37 L N 1.214 122.510 121.223 0.122 0.000 2.277 37 L HA 0.391 4.731 4.340 0.000 0.000 0.284 37 L C -0.025 176.894 176.870 0.081 0.000 1.028 37 L CA -0.307 54.600 54.840 0.111 0.000 0.835 37 L CB 1.032 43.115 42.059 0.040 0.000 1.215 37 L HN -0.098 nan 8.230 nan 0.000 0.425 38 E N 2.658 122.914 120.200 0.094 0.000 2.259 38 E HA 0.217 4.567 4.350 0.000 0.000 0.281 38 E C -0.252 176.400 176.600 0.088 0.000 1.037 38 E CA 0.148 56.595 56.400 0.078 0.000 0.854 38 E CB 0.788 30.534 29.700 0.076 0.000 1.051 38 E HN 0.633 nan 8.360 nan 0.000 0.409 39 D N 1.497 121.941 120.400 0.074 0.000 2.539 39 D HA 0.098 4.738 4.640 0.000 0.000 0.232 39 D C -0.601 175.750 176.300 0.085 0.000 1.256 39 D CA -0.320 53.732 54.000 0.087 0.000 0.810 39 D CB 0.009 40.844 40.800 0.059 0.000 1.090 39 D HN 0.111 nan 8.370 nan 0.000 0.519 40 S N 0.241 115.980 115.700 0.065 0.000 2.475 40 S HA 0.621 5.091 4.470 0.000 0.000 0.298 40 S C -0.681 173.963 174.600 0.074 0.000 1.119 40 S CA -0.686 57.522 58.200 0.012 0.000 1.085 40 S CB 1.070 64.263 63.200 -0.012 0.000 1.028 40 S HN 0.590 nan 8.310 nan 0.000 0.489 41 H N -0.116 118.962 119.070 0.013 0.000 3.008 41 H HA 0.619 5.175 4.556 0.000 0.000 0.354 41 H C -0.581 174.743 175.328 -0.007 0.000 1.252 41 H CA -0.982 55.069 56.048 0.006 0.000 1.117 41 H CB 0.187 29.956 29.762 0.012 0.000 1.857 41 H HN 0.348 nan 8.280 nan 0.000 0.547 45 K N 0.119 120.576 120.400 0.095 0.000 2.444 45 K HA 0.741 5.061 4.320 0.000 0.000 0.252 45 K C -0.830 175.831 176.600 0.102 0.000 0.993 45 K CA -0.874 55.476 56.287 0.105 0.000 0.847 45 K CB 2.415 34.949 32.500 0.057 0.000 1.340 45 K HN -0.029 nan 8.250 nan 0.000 0.446 46 L N 1.686 122.989 121.223 0.134 0.000 2.292 46 L HA 0.408 4.749 4.340 0.000 0.000 0.284 46 L C -0.520 176.440 176.870 0.150 0.000 1.065 46 L CA -0.705 54.217 54.840 0.137 0.000 0.806 46 L CB 0.843 42.975 42.059 0.121 0.000 1.175 46 L HN 0.660 nan 8.230 nan 0.000 0.431 47 c N 1.971 120.672 118.600 0.169 0.000 2.871 47 c HA 0.552 5.122 4.570 0.000 0.000 0.351 47 c C 1.033 175.223 174.090 0.167 0.000 1.338 47 c CA -0.832 55.581 56.329 0.139 0.000 1.686 47 c CB 2.152 44.723 42.510 0.101 0.000 2.135 47 c HN 0.843 nan 8.230 nan 0.000 0.476 48 R N 0.428 120.994 120.500 0.109 0.000 2.240 48 R HA 0.150 4.490 4.340 0.000 0.000 0.123 48 R C 0.517 176.897 176.300 0.134 0.000 0.659 48 R CA -0.375 55.783 56.100 0.097 0.000 1.732 48 R CB -0.158 30.174 30.300 0.052 0.000 0.775 48 R HN 0.551 nan 8.270 nan 0.000 0.653 49 K N 1.140 121.573 120.400 0.056 0.000 3.855 49 K HA -0.256 4.064 4.320 0.000 0.000 0.210 49 K C 0.628 177.246 176.600 0.031 0.000 0.483 49 K CA 0.837 57.146 56.287 0.037 0.000 0.707 49 K CB -1.329 31.191 32.500 0.034 0.000 1.200 49 K HN 0.869 nan 8.250 nan 0.000 0.400 50 G N 0.111 108.931 108.800 0.033 0.000 2.205 50 G HA2 -0.304 3.656 3.960 0.000 0.000 0.261 50 G HA3 -0.304 3.656 3.960 0.000 0.000 0.261 50 G C 0.237 175.148 174.900 0.018 0.000 0.980 50 G CA 0.167 45.281 45.100 0.023 0.000 0.632 50 G HN 0.412 nan 8.290 nan 0.000 0.533 51 I N 1.735 122.320 120.570 0.024 0.000 2.336 51 I HA 0.611 4.781 4.170 0.000 0.000 0.292 51 I C 0.885 177.006 176.117 0.006 0.000 0.991 51 I CA -0.489 60.816 61.300 0.009 0.000 1.227 51 I CB 1.690 39.690 38.000 0.000 0.000 1.366 51 I HN 0.275 nan 8.210 nan 0.000 0.466 52 A N 9.219 132.025 122.820 -0.024 0.000 2.351 52 A HA 0.613 4.933 4.320 0.000 0.000 0.257 52 A C -2.379 175.108 177.584 -0.162 0.000 1.087 52 A CA -1.121 50.870 52.037 -0.076 0.000 0.798 52 A CB -0.078 18.882 19.000 -0.067 0.000 1.033 52 A HN 0.463 nan 8.150 nan 0.000 0.488 53 P HA 0.354 nan 4.420 nan 0.000 0.281 53 P C -0.959 176.091 177.300 -0.417 0.000 1.264 53 P CA -0.566 62.142 63.100 -0.653 0.000 0.824 53 P CB 1.032 31.790 31.700 -1.570 0.000 1.092 54 L N 1.690 122.623 121.223 -0.483 0.000 2.278 54 L HA 0.235 4.575 4.340 0.000 0.000 0.287 54 L C 0.018 176.560 176.870 -0.546 0.000 1.072 54 L CA 0.291 54.782 54.840 -0.581 0.000 0.819 54 L CB -0.106 41.300 42.059 -1.088 0.000 1.176 54 L HN 0.231 nan 8.230 nan 0.000 0.435 55 Q N 5.825 125.379 119.800 -0.410 0.000 2.390 55 Q HA 0.262 4.602 4.340 0.000 0.000 0.249 55 Q C 0.592 176.389 176.000 -0.338 0.000 0.996 55 Q CA -0.230 55.380 55.803 -0.322 0.000 0.899 55 Q CB 1.332 29.937 28.738 -0.221 0.000 1.216 55 Q HN 0.786 nan 8.270 nan 0.000 0.465 56 L N 1.597 122.603 121.223 -0.362 0.000 2.478 56 L HA 0.014 4.354 4.340 0.000 0.000 0.223 56 L C 1.408 178.162 176.870 -0.193 0.000 1.140 56 L CA 0.545 55.187 54.840 -0.330 0.000 0.842 56 L CB -0.767 41.089 42.059 -0.339 0.000 0.953 56 L HN 0.988 nan 8.230 nan 0.000 0.452 57 G N 2.182 110.884 108.800 -0.162 0.000 2.665 57 G HA2 -0.446 3.514 3.960 0.000 0.000 0.326 57 G HA3 -0.446 3.514 3.960 0.000 0.000 0.326 57 G C 1.046 175.897 174.900 -0.081 0.000 1.231 57 G CA 0.771 45.806 45.100 -0.108 0.000 0.992 57 G HN 0.395 nan 8.290 nan 0.000 0.549 58 K N 1.008 121.371 120.400 -0.061 0.000 2.555 58 K HA 0.155 4.475 4.320 0.000 0.000 0.193 58 K C 0.821 177.400 176.600 -0.036 0.000 1.032 58 K CA 1.207 57.470 56.287 -0.040 0.000 1.004 58 K CB -0.935 31.549 32.500 -0.025 0.000 0.804 58 K HN 0.531 nan 8.250 nan 0.000 0.496 59 c N 2.136 120.706 118.600 -0.050 0.000 2.401 59 c HA 0.463 5.033 4.570 0.000 0.000 0.356 59 c C 0.243 174.308 174.090 -0.041 0.000 1.192 59 c CA -0.901 55.408 56.329 -0.032 0.000 2.028 59 c CB 1.224 43.722 42.510 -0.020 0.000 2.344 59 c HN 0.693 nan 8.230 nan 0.000 0.525 60 N N 0.128 118.826 118.700 -0.004 0.000 2.619 60 N HA 0.447 5.187 4.740 0.000 0.000 0.294 60 N C 0.688 176.247 175.510 0.081 0.000 1.279 60 N CA -0.803 52.253 53.050 0.011 0.000 0.867 60 N CB 0.195 38.699 38.487 0.027 0.000 1.329 60 N HN 0.357 nan 8.380 nan 0.000 0.557 61 I N -0.381 120.258 120.570 0.116 0.000 2.151 61 I HA -0.300 3.870 4.170 0.000 0.000 0.243 61 I C 2.228 178.440 176.117 0.158 0.000 1.080 61 I CA 2.013 63.437 61.300 0.206 0.000 1.339 61 I CB -1.908 36.120 38.000 0.047 0.000 1.039 61 I HN 0.778 nan 8.210 nan 0.000 0.409 62 A N 1.069 123.946 122.820 0.094 0.000 1.883 62 A HA -0.135 4.185 4.320 0.000 0.000 0.217 62 A C 2.544 180.139 177.584 0.018 0.000 1.186 62 A CA 2.088 54.104 52.037 -0.035 0.000 0.624 62 A CB -1.416 17.384 19.000 -0.334 0.000 0.822 62 A HN 0.445 nan 8.150 nan 0.000 0.444 63 G N -1.579 107.245 108.800 0.040 0.000 2.418 63 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 63 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 63 G C 1.364 176.352 174.900 0.147 0.000 1.158 63 G CA 1.217 46.364 45.100 0.078 0.000 0.771 63 G HN 0.706 nan 8.290 nan 0.000 0.545 64 W N 1.409 122.678 121.300 -0.051 0.000 2.353 64 W HA 0.029 4.689 4.660 -0.000 0.000 0.319 64 W C 2.269 178.780 176.519 -0.013 0.000 1.207 64 W CA 1.269 58.585 57.345 -0.049 0.000 1.291 64 W CB -0.733 28.661 29.460 -0.111 0.000 1.159 64 W HN 0.129 nan 8.180 nan 0.000 0.478 65 L N 0.283 121.341 121.223 -0.275 0.000 2.093 65 L HA -0.188 4.152 4.340 0.000 0.000 0.208 65 L C 2.493 179.299 176.870 -0.106 0.000 1.085 65 L CA 1.091 55.645 54.840 -0.475 0.000 0.755 65 L CB -0.905 40.831 42.059 -0.539 0.000 0.904 65 L HN 0.050 nan 8.230 nan 0.000 0.435 66 L N -0.443 120.719 121.223 -0.102 0.000 2.313 66 L HA 0.083 4.423 4.340 0.000 0.000 0.214 66 L C 1.257 178.097 176.870 -0.049 0.000 1.119 66 L CA 0.671 55.385 54.840 -0.211 0.000 0.809 66 L CB -0.469 41.228 42.059 -0.603 0.000 0.933 66 L HN 0.493 nan 8.230 nan 0.000 0.449 67 G N 1.062 109.900 108.800 0.062 0.000 2.270 67 G HA2 -0.251 3.709 3.960 0.000 0.000 0.224 67 G HA3 -0.251 3.709 3.960 0.000 0.000 0.224 67 G C -0.021 174.968 174.900 0.148 0.000 1.079 67 G CA -0.181 44.980 45.100 0.102 0.000 0.807 67 G HN 0.335 nan 8.290 nan 0.000 0.492 68 N N 0.577 119.386 118.700 0.181 0.000 2.411 68 N HA 0.124 4.864 4.740 0.000 0.000 0.261 68 N C -0.316 175.179 175.510 -0.026 0.000 1.248 68 N CA -0.872 52.233 53.050 0.093 0.000 0.885 68 N CB 1.031 39.573 38.487 0.091 0.000 1.062 68 N HN 0.102 nan 8.380 nan 0.000 0.471 69 P HA -0.152 nan 4.420 nan 0.000 0.217 69 P C 0.408 177.576 177.300 -0.221 0.000 1.148 69 P CA 1.283 64.237 63.100 -0.245 0.000 0.834 69 P CB 0.257 31.822 31.700 -0.225 0.000 0.783 70 E N -1.789 118.381 120.200 -0.050 0.000 2.511 70 E HA -0.023 4.327 4.350 0.000 0.000 0.196 70 E C 0.631 177.237 176.600 0.010 0.000 1.066 70 E CA 0.535 56.949 56.400 0.023 0.000 0.871 70 E CB -0.615 29.109 29.700 0.040 0.000 0.863 70 E HN 0.343 nan 8.360 nan 0.000 0.520 71 c N 0.605 119.202 118.600 -0.004 0.000 2.994 71 c HA 0.202 4.772 4.570 0.000 0.000 0.284 71 c C 1.552 175.655 174.090 0.022 0.000 1.404 71 c CA -0.926 55.415 56.329 0.020 0.000 1.775 71 c CB -0.186 42.363 42.510 0.065 0.000 2.458 71 c HN 0.226 nan 8.230 nan 0.000 0.593 72 D N 2.957 123.347 120.400 -0.018 0.000 2.158 72 D HA -0.115 4.525 4.640 0.000 0.000 0.197 72 D C -0.600 175.710 176.300 0.016 0.000 0.995 72 D CA 1.699 55.688 54.000 -0.017 0.000 0.846 72 D CB -1.121 39.644 40.800 -0.059 0.000 0.941 72 D HN 0.326 nan 8.370 nan 0.000 0.456 73 P HA -0.071 nan 4.420 nan 0.000 0.223 73 P C 1.437 178.741 177.300 0.007 0.000 1.144 73 P CA 0.733 63.838 63.100 0.008 0.000 0.783 73 P CB -0.039 31.657 31.700 -0.007 0.000 0.771 74 L N -2.166 119.069 121.223 0.019 0.000 2.375 74 L HA -0.005 4.336 4.340 0.000 0.000 0.215 74 L C 2.212 179.183 176.870 0.168 0.000 1.108 74 L CA 0.358 55.218 54.840 0.033 0.000 0.830 74 L CB -0.785 41.268 42.059 -0.010 0.000 0.959 74 L HN -0.059 nan 8.230 nan 0.000 0.457 75 L N 0.911 122.226 121.223 0.153 0.000 2.064 75 L HA -0.206 4.134 4.340 0.000 0.000 0.216 75 L C 0.105 177.083 176.870 0.179 0.000 1.077 75 L CA 1.668 56.601 54.840 0.155 0.000 0.766 75 L CB -1.850 40.229 42.059 0.035 0.000 0.890 75 L HN 0.356 nan 8.230 nan 0.000 0.435 76 P HA 0.015 nan 4.420 nan 0.000 0.235 76 P C 0.494 177.903 177.300 0.182 0.000 1.177 76 P CA 0.441 63.624 63.100 0.139 0.000 0.785 76 P CB 0.162 31.912 31.700 0.083 0.000 0.885 77 V N 2.344 122.372 119.914 0.190 0.000 2.493 77 V HA 0.008 4.128 4.120 0.000 0.000 0.292 77 V C 1.840 178.118 176.094 0.308 0.000 1.016 77 V CA 0.634 63.046 62.300 0.186 0.000 1.097 77 V CB 0.104 31.979 31.823 0.087 0.000 0.947 77 V HN 0.113 nan 8.190 nan 0.000 0.479 78 R N 2.313 122.951 120.500 0.230 0.000 2.316 78 R HA 0.195 4.535 4.340 0.000 0.000 0.201 78 R C 0.436 176.712 176.300 -0.040 0.000 0.888 78 R CA 0.531 56.744 56.100 0.189 0.000 1.041 78 R CB 0.755 31.159 30.300 0.172 0.000 1.115 78 R HN 0.784 nan 8.270 nan 0.000 0.559 79 S N -0.453 115.238 115.700 -0.014 0.000 2.588 79 S HA 0.669 5.139 4.470 0.000 0.000 0.275 79 S C -1.488 173.093 174.600 -0.032 0.000 1.130 79 S CA -1.015 56.996 58.200 -0.315 0.000 0.855 79 S CB 1.747 64.794 63.200 -0.254 0.000 1.116 79 S HN 0.350 nan 8.310 nan 0.000 0.472 80 W N -0.465 120.742 121.300 -0.155 0.000 3.059 80 W HA 0.651 5.311 4.660 0.000 0.000 0.329 80 W C 0.265 176.709 176.519 -0.123 0.000 1.246 80 W CA -0.264 56.974 57.345 -0.179 0.000 1.190 80 W CB 0.381 29.686 29.460 -0.258 0.000 1.423 80 W HN 0.752 nan 8.180 nan 0.000 0.571 81 S N -0.378 115.384 115.700 0.104 0.000 2.492 81 S HA 0.353 4.823 4.470 0.000 0.000 0.218 81 S C -0.149 174.665 174.600 0.356 0.000 1.016 81 S CA 0.991 59.279 58.200 0.147 0.000 0.916 81 S CB -0.339 62.967 63.200 0.177 0.000 0.791 81 S HN 1.000 nan 8.310 nan 0.000 0.513 82 Y N -1.408 119.042 120.300 0.250 0.000 2.702 82 Y HA 0.682 5.232 4.550 0.000 0.000 0.336 82 Y C -1.732 174.172 175.900 0.008 0.000 1.203 82 Y CA -1.834 56.361 58.100 0.158 0.000 1.072 82 Y CB 0.498 38.983 38.460 0.041 0.000 1.327 82 Y HN -0.035 nan 8.280 nan 0.000 0.456 83 I N 2.861 123.439 120.570 0.014 0.000 2.377 83 I HA 0.584 4.754 4.170 0.000 0.000 0.293 83 I C -0.920 175.120 176.117 -0.129 0.000 0.987 83 I CA -1.333 59.791 61.300 -0.294 0.000 1.185 83 I CB 1.808 39.582 38.000 -0.377 0.000 1.341 83 I HN 0.465 nan 8.210 nan 0.000 0.455 84 V N 6.011 125.789 119.914 -0.226 0.000 2.409 84 V HA 0.364 4.484 4.120 0.000 0.000 0.291 84 V C -0.095 175.898 176.094 -0.169 0.000 1.020 84 V CA -0.605 61.622 62.300 -0.122 0.000 0.848 84 V CB 1.646 33.418 31.823 -0.086 0.000 0.990 84 V HN 0.721 nan 8.190 nan 0.000 0.430 85 E N 1.886 122.014 120.200 -0.120 0.000 2.249 85 E HA 0.720 5.070 4.350 0.000 0.000 0.263 85 E C -0.385 176.167 176.600 -0.081 0.000 0.950 85 E CA -0.558 55.775 56.400 -0.111 0.000 0.827 85 E CB 2.372 32.018 29.700 -0.091 0.000 1.220 85 E HN 0.831 nan 8.360 nan 0.000 0.411 86 T N -2.333 112.179 114.554 -0.069 0.000 2.926 86 T HA 0.350 4.700 4.350 0.000 0.000 0.289 86 T C -2.285 172.391 174.700 -0.039 0.000 1.054 86 T CA -2.006 60.063 62.100 -0.053 0.000 1.015 86 T CB 1.523 70.360 68.868 -0.052 0.000 1.167 86 T HN 0.048 nan 8.240 nan 0.000 0.526 87 P HA 0.017 nan 4.420 nan 0.000 0.219 87 P C 0.439 177.727 177.300 -0.019 0.000 1.146 87 P CA 0.944 64.032 63.100 -0.020 0.000 0.808 87 P CB -0.170 31.521 31.700 -0.015 0.000 0.779 88 N N -1.649 117.037 118.700 -0.023 0.000 2.327 88 N HA 0.073 4.813 4.740 0.000 0.000 0.231 88 N C -0.451 175.043 175.510 -0.025 0.000 1.130 88 N CA 0.079 53.116 53.050 -0.021 0.000 0.845 88 N CB -0.243 38.232 38.487 -0.020 0.000 1.073 88 N HN -0.128 nan 8.380 nan 0.000 0.496 89 S N 1.086 116.769 115.700 -0.030 0.000 3.919 89 S HA 0.087 4.557 4.470 0.000 0.000 0.245 89 S C 0.797 175.385 174.600 -0.022 0.000 1.344 89 S CA -0.169 58.011 58.200 -0.033 0.000 0.896 89 S CB 0.124 63.299 63.200 -0.042 0.000 1.557 89 S HN 0.246 nan 8.310 nan 0.000 0.468 90 E N 1.723 121.913 120.200 -0.018 0.000 2.307 90 E HA 0.040 4.390 4.350 0.000 0.000 0.195 90 E C -0.024 176.568 176.600 -0.013 0.000 0.975 90 E CA 0.231 56.622 56.400 -0.014 0.000 0.878 90 E CB -0.030 29.664 29.700 -0.011 0.000 0.845 90 E HN 0.590 nan 8.360 nan 0.000 0.488 91 N N 1.341 120.036 118.700 -0.009 0.000 2.498 91 N HA 0.130 4.870 4.740 0.000 0.000 0.277 91 N C 0.401 175.912 175.510 0.002 0.000 1.208 91 N CA -0.323 52.727 53.050 -0.001 0.000 1.029 91 N CB 0.742 39.232 38.487 0.005 0.000 1.403 91 N HN 0.073 nan 8.380 nan 0.000 0.500 92 G N 1.792 110.586 108.800 -0.010 0.000 2.887 92 G HA2 0.296 4.256 3.960 0.000 0.000 0.210 92 G HA3 0.296 4.256 3.960 0.000 0.000 0.210 92 G C 0.149 175.043 174.900 -0.010 0.000 1.964 92 G CA -0.440 44.642 45.100 -0.030 0.000 0.738 92 G HN 0.288 nan 8.290 nan 0.000 0.790 93 I N 1.926 122.457 120.570 -0.065 0.000 2.556 93 I HA 0.086 4.256 4.170 0.000 0.000 0.284 93 I C 1.410 177.576 176.117 0.081 0.000 1.114 93 I CA -0.577 60.703 61.300 -0.035 0.000 1.418 93 I CB 1.351 39.256 38.000 -0.157 0.000 1.394 93 I HN 0.553 nan 8.210 nan 0.000 0.552 94 c N 4.113 122.813 118.600 0.167 0.000 2.609 94 c HA 0.139 4.709 4.570 0.000 0.000 0.305 94 c C 0.775 174.940 174.090 0.126 0.000 1.319 94 c CA -0.503 55.862 56.329 0.061 0.000 1.793 94 c CB -1.013 41.454 42.510 -0.073 0.000 2.260 94 c HN 0.645 nan 8.230 nan 0.000 0.535 95 Y N 4.876 125.278 120.300 0.169 0.000 2.350 95 Y HA 0.460 5.010 4.550 0.000 0.000 0.340 95 Y C -2.041 174.012 175.900 0.254 0.000 1.006 95 Y CA -2.650 55.580 58.100 0.217 0.000 1.166 95 Y CB 0.789 39.415 38.460 0.276 0.000 1.168 95 Y HN 0.152 nan 8.280 nan 0.000 0.502 96 P HA 0.229 nan 4.420 nan 0.000 0.265 96 P C -0.055 177.383 177.300 0.231 0.000 1.187 96 P CA 0.700 63.858 63.100 0.096 0.000 0.766 96 P CB 1.117 32.794 31.700 -0.039 0.000 0.820 97 G N 1.957 110.878 108.800 0.200 0.000 2.333 97 G HA2 0.145 4.105 3.960 0.000 0.000 0.288 97 G HA3 0.145 4.105 3.960 0.000 0.000 0.288 97 G C -2.109 172.881 174.900 0.150 0.000 1.286 97 G CA -0.634 44.571 45.100 0.173 0.000 0.865 97 G HN 0.448 nan 8.290 nan 0.000 0.506 98 D N -0.051 120.408 120.400 0.099 0.000 2.192 98 D HA 0.449 5.089 4.640 0.000 0.000 0.246 98 D C -1.216 175.148 176.300 0.106 0.000 1.042 98 D CA -0.077 53.972 54.000 0.082 0.000 0.847 98 D CB 2.436 43.252 40.800 0.028 0.000 1.186 98 D HN 0.241 nan 8.370 nan 0.000 0.461 99 F N 2.698 122.632 119.950 -0.026 0.000 2.313 99 F HA 0.260 4.788 4.527 0.000 0.000 0.369 99 F C -0.020 175.771 175.800 -0.014 0.000 1.109 99 F CA -1.042 56.924 58.000 -0.056 0.000 1.132 99 F CB 0.370 39.211 39.000 -0.266 0.000 1.291 99 F HN 0.145 nan 8.300 nan 0.000 0.496 100 I N 6.184 126.821 120.570 0.111 0.000 2.598 100 I HA -0.036 4.134 4.170 0.000 0.000 0.284 100 I C 0.446 176.828 176.117 0.441 0.000 1.140 100 I CA 0.277 61.665 61.300 0.146 0.000 1.420 100 I CB -0.003 37.930 38.000 -0.112 0.000 1.387 100 I HN 0.591 nan 8.210 nan 0.000 0.553 101 D N 4.284 124.909 120.400 0.376 0.000 2.723 101 D HA -0.304 4.336 4.640 0.000 0.000 0.236 101 D C 0.915 177.541 176.300 0.544 0.000 1.138 101 D CA 0.590 54.853 54.000 0.440 0.000 0.676 101 D CB -1.032 40.020 40.800 0.420 0.000 1.069 101 D HN 0.658 nan 8.370 nan 0.000 0.430 102 Y N 0.976 121.395 120.300 0.200 0.000 2.097 102 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 102 Y C 2.066 177.856 175.900 -0.184 0.000 1.152 102 Y CA 2.460 60.451 58.100 -0.182 0.000 1.136 102 Y CB -0.042 38.216 38.460 -0.336 0.000 0.975 102 Y HN 0.001 nan 8.280 nan 0.000 0.498 103 E N 0.282 120.375 120.200 -0.179 0.000 2.085 103 E HA -0.193 4.157 4.350 0.000 0.000 0.194 103 E C 2.123 178.612 176.600 -0.185 0.000 0.994 103 E CA 1.613 57.858 56.400 -0.258 0.000 0.801 103 E CB -0.261 29.391 29.700 -0.079 0.000 0.743 103 E HN 0.464 nan 8.360 nan 0.000 0.453 104 E N 0.069 120.267 120.200 -0.003 0.000 2.077 104 E HA -0.158 4.192 4.350 0.000 0.000 0.193 104 E C 2.093 178.651 176.600 -0.070 0.000 0.989 104 E CA 0.565 57.018 56.400 0.088 0.000 0.800 104 E CB -0.290 29.606 29.700 0.326 0.000 0.746 104 E HN 0.182 nan 8.360 nan 0.000 0.452 105 L N 1.515 122.562 121.223 -0.294 0.000 2.046 105 L HA -0.165 4.175 4.340 0.000 0.000 0.208 105 L C 2.214 178.754 176.870 -0.551 0.000 1.077 105 L CA 1.679 56.018 54.840 -0.835 0.000 0.747 105 L CB -0.297 41.049 42.059 -1.189 0.000 0.896 105 L HN -0.050 nan 8.230 nan 0.000 0.432 106 R N -0.646 119.534 120.500 -0.533 0.000 2.081 106 R HA -0.204 4.136 4.340 0.000 0.000 0.235 106 R C 2.206 178.369 176.300 -0.228 0.000 1.131 106 R CA 1.465 57.314 56.100 -0.418 0.000 0.960 106 R CB -0.337 29.658 30.300 -0.508 0.000 0.856 106 R HN 0.376 nan 8.270 nan 0.000 0.436 107 E N 0.520 120.611 120.200 -0.181 0.000 2.110 107 E HA -0.178 4.172 4.350 0.000 0.000 0.193 107 E C 2.000 178.569 176.600 -0.052 0.000 0.988 107 E CA 1.238 57.590 56.400 -0.080 0.000 0.804 107 E CB 0.105 29.785 29.700 -0.034 0.000 0.745 107 E HN 0.154 nan 8.360 nan 0.000 0.458 108 Q N -0.200 119.547 119.800 -0.089 0.000 2.050 108 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 108 Q C 2.065 178.048 176.000 -0.029 0.000 0.980 108 Q CA 0.844 56.615 55.803 -0.053 0.000 0.840 108 Q CB -0.420 28.248 28.738 -0.117 0.000 0.898 108 Q HN 0.328 nan 8.270 nan 0.000 0.424 109 L N 0.952 122.135 121.223 -0.066 0.000 2.265 109 L HA -0.097 4.243 4.340 0.000 0.000 0.215 109 L C 2.059 179.012 176.870 0.139 0.000 1.117 109 L CA 1.204 56.080 54.840 0.060 0.000 0.782 109 L CB -1.016 41.068 42.059 0.041 0.000 0.914 109 L HN 0.146 nan 8.230 nan 0.000 0.441 110 S N -0.214 115.522 115.700 0.060 0.000 2.447 110 S HA -0.090 4.380 4.470 0.000 0.000 0.233 110 S C 1.703 176.359 174.600 0.094 0.000 1.006 110 S CA 1.196 59.443 58.200 0.080 0.000 0.957 110 S CB -0.044 63.173 63.200 0.029 0.000 0.773 110 S HN 0.640 nan 8.310 nan 0.000 0.507 111 S N 0.105 115.843 115.700 0.063 0.000 2.602 111 S HA 0.313 4.783 4.470 0.000 0.000 0.240 111 S C 0.063 174.648 174.600 -0.024 0.000 0.992 111 S CA -0.546 57.661 58.200 0.012 0.000 0.971 111 S CB 0.069 63.260 63.200 -0.016 0.000 0.855 111 S HN 0.064 nan 8.310 nan 0.000 0.481 112 V N 3.406 123.353 119.914 0.056 0.000 2.407 112 V HA 0.382 4.502 4.120 0.000 0.000 0.278 112 V C 1.239 177.217 176.094 -0.193 0.000 1.037 112 V CA 0.080 62.385 62.300 0.008 0.000 0.900 112 V CB 1.262 33.197 31.823 0.187 0.000 0.983 112 V HN 0.622 nan 8.190 nan 0.000 0.459 113 S N 2.259 117.736 115.700 -0.373 0.000 2.503 113 S HA 0.228 4.698 4.470 0.000 0.000 0.215 113 S C 0.550 174.566 174.600 -0.973 0.000 1.003 113 S CA 0.319 58.155 58.200 -0.606 0.000 0.910 113 S CB 0.161 63.153 63.200 -0.346 0.000 0.790 113 S HN 1.144 nan 8.310 nan 0.000 0.514 114 S N 0.158 115.374 115.700 -0.807 0.000 2.686 114 S HA 0.654 5.124 4.470 0.000 0.000 0.273 114 S C -1.410 173.046 174.600 -0.240 0.000 1.060 114 S CA -1.015 56.723 58.200 -0.770 0.000 0.845 114 S CB 0.551 63.495 63.200 -0.426 0.000 1.086 114 S HN 1.011 nan 8.310 nan 0.000 0.461 115 F N -1.106 118.846 119.950 0.003 0.000 2.741 115 F HA 0.864 5.391 4.527 0.000 0.000 0.313 115 F C -1.367 174.567 175.800 0.223 0.000 1.153 115 F CA -1.106 56.989 58.000 0.159 0.000 0.931 115 F CB 0.689 39.854 39.000 0.276 0.000 1.335 115 F HN 0.930 nan 8.300 nan 0.000 0.460 116 E N 1.232 121.780 120.200 0.580 0.000 2.165 116 E HA 0.466 4.816 4.350 0.000 0.000 0.266 116 E C -1.034 175.758 176.600 0.320 0.000 0.889 116 E CA -0.979 55.676 56.400 0.425 0.000 0.756 116 E CB 2.333 32.182 29.700 0.248 0.000 1.131 116 E HN 0.799 nan 8.360 nan 0.000 0.411 117 R N 4.291 124.916 120.500 0.208 0.000 2.298 117 R HA 0.348 4.688 4.340 0.000 0.000 0.310 117 R C -1.138 175.229 176.300 0.113 0.000 1.068 117 R CA -0.271 55.744 56.100 -0.141 0.000 0.957 117 R CB 0.291 30.487 30.300 -0.174 0.000 1.003 117 R HN 0.640 nan 8.270 nan 0.000 0.454 118 F N -0.076 119.811 119.950 -0.105 0.000 2.626 118 F HA 0.408 4.935 4.527 0.000 0.000 0.311 118 F C -1.039 174.662 175.800 -0.165 0.000 1.088 118 F CA -1.293 56.695 58.000 -0.020 0.000 0.949 118 F CB 1.338 40.290 39.000 -0.079 0.000 1.322 118 F HN 0.364 nan 8.300 nan 0.000 0.461 119 E N 2.621 122.654 120.200 -0.277 0.000 2.104 119 E HA 0.155 4.505 4.350 0.000 0.000 0.278 119 E C 0.649 176.941 176.600 -0.514 0.000 1.127 119 E CA -0.011 55.972 56.400 -0.695 0.000 0.897 119 E CB 1.394 30.779 29.700 -0.525 0.000 1.043 119 E HN 0.794 nan 8.360 nan 0.000 0.410 120 I N 3.304 123.378 120.570 -0.828 0.000 2.584 120 I HA -0.026 4.144 4.170 0.000 0.000 0.255 120 I C -0.070 175.529 176.117 -0.863 0.000 1.145 120 I CA 0.797 61.516 61.300 -0.968 0.000 1.462 120 I CB 0.477 37.715 38.000 -1.269 0.000 1.102 120 I HN 0.356 nan 8.210 nan 0.000 0.433 121 F N 1.905 121.661 119.950 -0.323 0.000 2.824 121 F HA 0.407 4.934 4.527 0.000 0.000 0.375 121 F C -2.387 173.277 175.800 -0.226 0.000 1.190 121 F CA -2.200 55.652 58.000 -0.247 0.000 1.180 121 F CB 0.730 39.655 39.000 -0.125 0.000 1.477 121 F HN -0.159 nan 8.300 nan 0.000 0.542 122 P HA -0.100 nan 4.420 nan 0.000 0.260 122 P C 0.851 178.135 177.300 -0.027 0.000 1.172 122 P CA 0.319 63.364 63.100 -0.090 0.000 0.760 122 P CB 0.837 32.490 31.700 -0.078 0.000 0.773 123 K N 4.245 124.665 120.400 0.033 0.000 2.063 123 K HA -0.238 4.082 4.320 0.000 0.000 0.208 123 K C 1.318 177.971 176.600 0.088 0.000 1.048 123 K CA 1.490 57.855 56.287 0.130 0.000 0.928 123 K CB 0.004 32.578 32.500 0.123 0.000 0.713 123 K HN 0.345 nan 8.250 nan 0.000 0.442 124 E N 0.520 120.738 120.200 0.031 0.000 2.038 124 E HA -0.144 4.206 4.350 0.000 0.000 0.195 124 E C 1.937 178.525 176.600 -0.019 0.000 1.000 124 E CA 1.891 58.300 56.400 0.014 0.000 0.803 124 E CB -0.205 29.499 29.700 0.005 0.000 0.750 124 E HN 0.490 nan 8.360 nan 0.000 0.448 125 S N -0.848 114.813 115.700 -0.065 0.000 2.539 125 S HA 0.227 4.697 4.470 0.000 0.000 0.221 125 S C 1.721 176.187 174.600 -0.224 0.000 0.987 125 S CA -0.157 57.981 58.200 -0.104 0.000 0.929 125 S CB 0.597 63.750 63.200 -0.079 0.000 0.832 125 S HN -0.077 nan 8.310 nan 0.000 0.492 126 S N 0.799 116.262 115.700 -0.395 0.000 2.425 126 S HA 0.160 4.630 4.470 0.000 0.000 0.225 126 S C -0.391 173.516 174.600 -1.155 0.000 1.024 126 S CA 0.140 57.791 58.200 -0.917 0.000 0.951 126 S CB -0.199 62.209 63.200 -1.319 0.000 0.796 126 S HN 0.853 nan 8.310 nan 0.000 0.498 127 W N 1.265 122.520 121.300 -0.074 0.000 2.148 127 W HA 0.442 5.102 4.660 0.000 0.000 0.288 127 W C -2.584 173.933 176.519 -0.003 0.000 0.920 127 W CA -1.846 55.466 57.345 -0.055 0.000 1.904 127 W CB -0.154 29.242 29.460 -0.106 0.000 2.083 127 W HN 0.027 nan 8.180 nan 0.000 0.398 128 P HA -0.187 nan 4.420 nan 0.000 0.217 128 P C 0.740 178.058 177.300 0.031 0.000 1.148 128 P CA 1.634 64.758 63.100 0.040 0.000 0.828 128 P CB 0.331 32.030 31.700 -0.002 0.000 0.783 129 N N -1.225 117.504 118.700 0.048 0.000 2.321 129 N HA 0.071 4.811 4.740 0.000 0.000 0.242 129 N C -0.142 175.091 175.510 -0.463 0.000 1.141 129 N CA 0.158 53.113 53.050 -0.158 0.000 0.864 129 N CB 0.201 38.566 38.487 -0.204 0.000 1.100 129 N HN 0.365 nan 8.380 nan 0.000 0.510 130 H N -0.352 118.669 119.070 -0.082 0.000 3.012 130 H HA 0.276 4.832 4.556 0.000 0.000 0.367 130 H C -0.477 174.785 175.328 -0.110 0.000 1.211 130 H CA -0.672 55.270 56.048 -0.178 0.000 1.139 130 H CB 1.627 31.200 29.762 -0.316 0.000 1.838 130 H HN -0.067 nan 8.280 nan 0.000 0.550 131 N N 0.783 119.469 118.700 -0.024 0.000 2.530 131 N HA 0.069 4.809 4.740 0.000 0.000 0.277 131 N C 0.856 176.330 175.510 -0.060 0.000 1.168 131 N CA 0.241 53.262 53.050 -0.048 0.000 0.979 131 N CB 1.426 39.858 38.487 -0.092 0.000 1.141 131 N HN 0.718 nan 8.380 nan 0.000 0.459 132 T N -2.736 111.790 114.554 -0.048 0.000 3.111 132 T HA 0.061 4.411 4.350 0.000 0.000 0.284 132 T C 0.548 175.210 174.700 -0.063 0.000 0.983 132 T CA -0.434 61.635 62.100 -0.052 0.000 0.900 132 T CB -0.323 68.564 68.868 0.031 0.000 1.132 132 T HN 0.436 nan 8.240 nan 0.000 0.531 133 N N 1.472 120.115 118.700 -0.095 0.000 2.398 133 N HA 0.206 4.946 4.740 0.000 0.000 0.188 133 N C 1.079 176.477 175.510 -0.188 0.000 1.122 133 N CA -0.119 52.872 53.050 -0.098 0.000 0.866 133 N CB -0.582 37.857 38.487 -0.079 0.000 0.970 133 N HN 0.453 nan 8.380 nan 0.000 0.462 134 G N 0.189 108.801 108.800 -0.315 0.000 2.138 134 G HA2 0.286 4.246 3.960 0.000 0.000 0.244 134 G HA3 0.286 4.246 3.960 0.000 0.000 0.244 134 G C -0.545 174.105 174.900 -0.416 0.000 1.166 134 G CA 0.014 44.764 45.100 -0.583 0.000 0.902 134 G HN 0.183 nan 8.290 nan 0.000 0.460 135 V N 1.558 121.264 119.914 -0.347 0.000 3.160 135 V HA 0.909 5.029 4.120 0.000 0.000 0.310 135 V C -0.029 176.104 176.094 0.065 0.000 1.181 135 V CA -0.287 61.985 62.300 -0.046 0.000 1.047 135 V CB 2.775 34.594 31.823 -0.006 0.000 1.068 135 V HN 1.084 nan 8.190 nan 0.000 0.441 136 T N 1.063 115.777 114.554 0.268 0.000 2.923 136 T HA 0.610 4.960 4.350 0.000 0.000 0.311 136 T C 0.534 175.368 174.700 0.223 0.000 1.183 136 T CA 0.368 62.660 62.100 0.319 0.000 1.020 136 T CB 1.736 70.986 68.868 0.636 0.000 1.165 136 T HN 1.085 nan 8.240 nan 0.000 0.482 137 A N 2.233 125.154 122.820 0.168 0.000 2.119 137 A HA 0.402 4.722 4.320 0.000 0.000 0.217 137 A C 2.307 179.949 177.584 0.097 0.000 1.153 137 A CA 1.535 53.636 52.037 0.107 0.000 0.692 137 A CB -0.788 18.256 19.000 0.073 0.000 0.799 137 A HN 1.131 nan 8.150 nan 0.000 0.458 138 A N -1.671 121.226 122.820 0.129 0.000 2.066 138 A HA 0.031 4.351 4.320 0.000 0.000 0.218 138 A C 1.108 178.727 177.584 0.059 0.000 1.157 138 A CA 1.218 53.299 52.037 0.073 0.000 0.670 138 A CB -0.577 18.442 19.000 0.032 0.000 0.804 138 A HN 0.541 nan 8.150 nan 0.000 0.453 139 c N 1.388 120.035 118.600 0.079 0.000 3.276 139 c HA 0.484 5.054 4.570 0.000 0.000 0.226 139 c C 0.885 175.000 174.090 0.042 0.000 1.502 139 c CA -0.732 55.583 56.329 -0.022 0.000 1.488 139 c CB -1.508 40.887 42.510 -0.191 0.000 2.014 139 c HN 0.563 nan 8.230 nan 0.000 0.492 140 S N 0.098 115.836 115.700 0.063 0.000 2.610 140 S HA 0.631 5.101 4.470 0.000 0.000 0.273 140 S C -0.880 173.805 174.600 0.143 0.000 1.274 140 S CA 0.040 58.296 58.200 0.092 0.000 1.023 140 S CB 1.169 64.409 63.200 0.067 0.000 0.962 140 S HN 0.718 nan 8.310 nan 0.000 0.523 141 H N 0.225 119.307 119.070 0.019 0.000 2.856 141 H HA 0.321 4.877 4.556 0.000 0.000 0.355 141 H C -0.811 174.527 175.328 0.016 0.000 1.079 141 H CA -0.242 55.815 56.048 0.015 0.000 1.240 141 H CB 0.831 30.605 29.762 0.020 0.000 1.701 141 H HN 0.967 nan 8.280 nan 0.000 0.527 142 E N 3.244 123.241 120.200 -0.339 0.000 2.340 142 E HA -0.202 4.148 4.350 0.000 0.000 0.240 142 E C 0.677 177.222 176.600 -0.093 0.000 1.154 142 E CA 0.714 56.964 56.400 -0.251 0.000 0.717 142 E CB -1.477 28.065 29.700 -0.262 0.000 1.250 142 E HN 1.176 nan 8.360 nan 0.000 0.386 143 G N 0.625 109.394 108.800 -0.052 0.000 2.233 143 G HA2 -0.390 3.570 3.960 0.000 0.000 0.270 143 G HA3 -0.390 3.570 3.960 0.000 0.000 0.270 143 G C 0.097 174.998 174.900 0.001 0.000 1.011 143 G CA 1.334 46.424 45.100 -0.017 0.000 0.762 143 G HN 0.346 nan 8.290 nan 0.000 0.511 144 K N -0.032 120.377 120.400 0.015 0.000 2.422 144 K HA 0.534 4.854 4.320 0.000 0.000 0.251 144 K C 0.278 176.915 176.600 0.062 0.000 0.933 144 K CA -0.583 55.724 56.287 0.032 0.000 0.798 144 K CB 1.223 33.739 32.500 0.027 0.000 1.238 144 K HN 0.050 nan 8.250 nan 0.000 0.428 145 S N 1.439 117.174 115.700 0.058 0.000 2.563 145 S HA 0.040 4.510 4.470 0.000 0.000 0.294 145 S C -0.162 174.500 174.600 0.104 0.000 1.279 145 S CA 0.125 58.373 58.200 0.080 0.000 1.069 145 S CB 0.707 63.943 63.200 0.061 0.000 0.828 145 S HN 0.624 nan 8.310 nan 0.000 0.497 146 S N 1.306 117.091 115.700 0.140 0.000 3.121 146 S HA 0.884 5.354 4.470 0.000 0.000 0.324 146 S C -1.847 172.919 174.600 0.276 0.000 1.192 146 S CA -0.585 57.716 58.200 0.169 0.000 0.937 146 S CB 0.729 64.017 63.200 0.147 0.000 1.336 146 S HN 0.531 nan 8.310 nan 0.000 0.664 147 F N -0.015 119.936 119.950 0.002 0.000 2.773 147 F HA 0.552 5.079 4.527 0.000 0.000 0.314 147 F C -1.736 174.029 175.800 -0.059 0.000 1.160 147 F CA -1.051 56.925 58.000 -0.041 0.000 0.920 147 F CB 0.499 39.560 39.000 0.102 0.000 1.323 147 F HN 0.650 nan 8.300 nan 0.000 0.457 148 Y N 3.420 123.320 120.300 -0.666 0.000 2.805 148 Y HA 0.121 4.671 4.550 0.000 0.000 0.337 148 Y C 1.567 177.414 175.900 -0.088 0.000 1.252 148 Y CA 0.111 57.970 58.100 -0.403 0.000 1.515 148 Y CB 0.307 38.424 38.460 -0.572 0.000 1.305 148 Y HN 0.305 nan 8.280 nan 0.000 0.600 149 R N 1.306 121.870 120.500 0.106 0.000 2.236 149 R HA -0.029 4.311 4.340 0.000 0.000 0.208 149 R C 0.334 176.716 176.300 0.137 0.000 1.036 149 R CA 0.595 56.749 56.100 0.089 0.000 1.001 149 R CB -0.210 30.078 30.300 -0.021 0.000 0.896 149 R HN 0.647 nan 8.270 nan 0.000 0.464 150 N N 0.127 118.901 118.700 0.124 0.000 2.236 150 N HA 0.165 4.905 4.740 0.000 0.000 0.196 150 N C 0.189 175.788 175.510 0.148 0.000 1.114 150 N CA 0.197 53.334 53.050 0.145 0.000 0.859 150 N CB 0.983 39.488 38.487 0.030 0.000 0.982 150 N HN 0.106 nan 8.380 nan 0.000 0.493 151 L N 0.210 121.548 121.223 0.191 0.000 2.309 151 L HA 0.569 4.909 4.340 0.000 0.000 0.261 151 L C -0.694 176.414 176.870 0.397 0.000 1.021 151 L CA -0.760 54.218 54.840 0.230 0.000 0.823 151 L CB 2.502 44.673 42.059 0.187 0.000 1.366 151 L HN -0.245 nan 8.230 nan 0.000 0.423 152 L N 0.799 122.196 121.223 0.291 0.000 2.409 152 L HA 0.344 4.684 4.340 0.000 0.000 0.272 152 L C -1.416 175.479 176.870 0.042 0.000 0.980 152 L CA -0.359 54.591 54.840 0.183 0.000 0.826 152 L CB 2.469 44.546 42.059 0.030 0.000 1.268 152 L HN 0.603 nan 8.230 nan 0.000 0.407 153 W N 6.426 127.511 121.300 -0.358 0.000 2.481 153 W HA 0.341 5.001 4.660 0.000 0.000 0.320 153 W C -0.951 175.373 176.519 -0.326 0.000 1.209 153 W CA -0.843 56.223 57.345 -0.466 0.000 1.400 153 W CB 0.335 29.267 29.460 -0.880 0.000 1.361 153 W HN 0.302 nan 8.180 nan 0.000 0.456 154 L N 7.076 128.353 121.223 0.089 0.000 2.305 154 L HA 0.421 4.761 4.340 0.000 0.000 0.281 154 L C 0.972 177.986 176.870 0.240 0.000 1.085 154 L CA -0.139 54.667 54.840 -0.057 0.000 0.813 154 L CB 0.906 42.725 42.059 -0.398 0.000 1.157 154 L HN 0.336 nan 8.230 nan 0.000 0.436 155 T N -1.958 112.652 114.554 0.094 0.000 2.864 155 T HA 0.296 4.646 4.350 0.000 0.000 0.289 155 T C -0.425 174.358 174.700 0.139 0.000 1.082 155 T CA -0.961 61.240 62.100 0.170 0.000 1.009 155 T CB 1.947 70.715 68.868 -0.167 0.000 1.234 155 T HN 0.538 nan 8.240 nan 0.000 0.526 156 E N 0.964 121.292 120.200 0.214 0.000 2.442 156 E HA 0.024 4.374 4.350 0.000 0.000 0.262 156 E C -0.807 175.770 176.600 -0.039 0.000 1.004 156 E CA 0.169 56.645 56.400 0.128 0.000 0.928 156 E CB 0.542 30.309 29.700 0.111 0.000 0.937 156 E HN 0.713 nan 8.360 nan 0.000 0.446 157 K N 3.548 123.888 120.400 -0.100 0.000 2.463 157 K HA 0.128 4.448 4.320 0.000 0.000 0.255 157 K C -0.852 175.694 176.600 -0.089 0.000 0.942 157 K CA -0.290 55.930 56.287 -0.111 0.000 0.814 157 K CB 0.508 32.914 32.500 -0.156 0.000 1.122 157 K HN 0.606 nan 8.250 nan 0.000 0.425 158 E N 2.490 122.650 120.200 -0.066 0.000 2.389 158 E HA -0.242 4.108 4.350 0.000 0.000 0.243 158 E C 0.392 176.968 176.600 -0.040 0.000 1.154 158 E CA 0.530 56.899 56.400 -0.052 0.000 0.723 158 E CB -1.679 27.989 29.700 -0.053 0.000 1.261 158 E HN 1.174 nan 8.360 nan 0.000 0.390 159 G N -0.485 108.295 108.800 -0.034 0.000 2.155 159 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 159 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 159 G C 0.065 174.965 174.900 0.000 0.000 0.983 159 G CA 0.587 45.676 45.100 -0.017 0.000 0.676 159 G HN 0.778 nan 8.290 nan 0.000 0.528 160 S N -1.263 114.432 115.700 -0.007 0.000 2.540 160 S HA 0.653 5.123 4.470 0.000 0.000 0.275 160 S C -1.156 173.459 174.600 0.025 0.000 1.123 160 S CA -0.570 57.639 58.200 0.016 0.000 0.907 160 S CB 1.533 64.722 63.200 -0.018 0.000 1.081 160 S HN 0.936 nan 8.310 nan 0.000 0.476 161 Y N 4.930 125.215 120.300 -0.026 0.000 2.749 161 Y HA 0.449 4.999 4.550 0.000 0.000 0.343 161 Y C -2.585 173.350 175.900 0.058 0.000 1.015 161 Y CA -2.197 55.916 58.100 0.022 0.000 1.270 161 Y CB 1.050 39.598 38.460 0.146 0.000 1.097 161 Y HN 0.486 nan 8.280 nan 0.000 0.571 162 P HA 0.002 nan 4.420 nan 0.000 0.269 162 P C -0.950 176.534 177.300 0.308 0.000 1.209 162 P CA -0.269 62.909 63.100 0.129 0.000 0.776 162 P CB 0.715 32.405 31.700 -0.017 0.000 0.876 163 K N 2.557 123.088 120.400 0.218 0.000 2.451 163 K HA 0.150 4.470 4.320 0.000 0.000 0.280 163 K C -0.347 176.364 176.600 0.185 0.000 1.020 163 K CA -0.238 56.161 56.287 0.187 0.000 1.008 163 K CB -0.296 32.284 32.500 0.133 0.000 0.917 163 K HN 0.326 nan 8.250 nan 0.000 0.478 164 L N 1.543 122.858 121.223 0.153 0.000 2.330 164 L HA 0.656 4.996 4.340 0.000 0.000 0.271 164 L C -0.942 175.987 176.870 0.098 0.000 1.013 164 L CA -0.418 54.499 54.840 0.127 0.000 0.816 164 L CB 1.631 43.709 42.059 0.031 0.000 1.287 164 L HN 0.593 nan 8.230 nan 0.000 0.435 165 K N 1.914 122.371 120.400 0.095 0.000 2.581 165 K HA 0.510 4.830 4.320 0.000 0.000 0.249 165 K C -1.745 174.882 176.600 0.045 0.000 0.966 165 K CA -0.477 55.861 56.287 0.085 0.000 0.811 165 K CB 1.159 33.704 32.500 0.075 0.000 1.223 165 K HN 0.859 nan 8.250 nan 0.000 0.438 166 N N 1.005 119.736 118.700 0.051 0.000 2.242 166 N HA 0.469 5.209 4.740 0.000 0.000 0.292 166 N C -1.686 173.941 175.510 0.196 0.000 1.125 166 N CA -0.372 52.654 53.050 -0.041 0.000 0.783 166 N CB 2.470 40.648 38.487 -0.515 0.000 1.558 166 N HN 0.515 nan 8.380 nan 0.000 0.472 167 S N 0.770 116.641 115.700 0.284 0.000 2.599 167 S HA 0.580 5.050 4.470 0.000 0.000 0.294 167 S C -1.652 173.223 174.600 0.458 0.000 1.094 167 S CA -0.504 57.914 58.200 0.363 0.000 0.931 167 S CB 1.927 65.232 63.200 0.175 0.000 1.093 167 S HN 0.518 nan 8.310 nan 0.000 0.488 168 Y N 0.826 121.249 120.300 0.205 0.000 2.401 168 Y HA 0.576 5.126 4.550 0.000 0.000 0.330 168 Y C -1.713 174.215 175.900 0.047 0.000 1.071 168 Y CA -0.756 57.367 58.100 0.039 0.000 1.049 168 Y CB 0.849 39.201 38.460 -0.180 0.000 1.239 168 Y HN 0.425 nan 8.280 nan 0.000 0.437 169 V N 5.997 125.419 119.914 -0.820 0.000 2.394 169 V HA 0.249 4.370 4.120 0.000 0.000 0.282 169 V C -0.161 175.341 176.094 -0.987 0.000 1.031 169 V CA -0.953 60.976 62.300 -0.618 0.000 0.881 169 V CB 1.266 32.900 31.823 -0.317 0.000 0.982 169 V HN 0.774 nan 8.190 nan 0.000 0.451 170 N N 4.613 122.994 118.700 -0.530 0.000 2.399 170 N HA 0.152 4.892 4.740 0.000 0.000 0.259 170 N C 0.265 175.686 175.510 -0.148 0.000 1.160 170 N CA 0.196 53.112 53.050 -0.224 0.000 0.946 170 N CB 0.487 39.014 38.487 0.065 0.000 1.156 170 N HN 0.645 nan 8.380 nan 0.000 0.489 171 K N 2.525 122.839 120.400 -0.142 0.000 2.537 171 K HA 0.202 4.522 4.320 0.000 0.000 0.206 171 K C 0.612 177.166 176.600 -0.077 0.000 1.041 171 K CA -0.325 55.902 56.287 -0.100 0.000 1.090 171 K CB 0.757 33.189 32.500 -0.114 0.000 0.833 171 K HN 0.267 nan 8.250 nan 0.000 0.493 172 K N -0.010 120.350 120.400 -0.066 0.000 2.418 172 K HA 0.041 4.361 4.320 0.000 0.000 0.195 172 K C 1.056 177.634 176.600 -0.037 0.000 1.035 172 K CA 0.746 56.980 56.287 -0.088 0.000 1.003 172 K CB 0.313 32.739 32.500 -0.122 0.000 0.793 172 K HN 0.428 nan 8.250 nan 0.000 0.494 173 G N 1.958 110.749 108.800 -0.016 0.000 2.179 173 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 173 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 173 G C -0.144 174.766 174.900 0.017 0.000 1.010 173 G CA 0.816 45.915 45.100 -0.002 0.000 0.736 173 G HN 0.352 nan 8.290 nan 0.000 0.513 174 K N -0.684 119.737 120.400 0.036 0.000 2.555 174 K HA 0.393 4.713 4.320 0.000 0.000 0.279 174 K C -0.316 176.343 176.600 0.097 0.000 0.986 174 K CA -1.014 55.309 56.287 0.060 0.000 0.880 174 K CB 1.724 34.261 32.500 0.063 0.000 1.474 174 K HN 0.197 nan 8.250 nan 0.000 0.433 175 E N 0.906 121.172 120.200 0.110 0.000 2.442 175 E HA 0.083 4.433 4.350 0.000 0.000 0.262 175 E C -0.857 175.857 176.600 0.190 0.000 1.004 175 E CA 0.039 56.525 56.400 0.143 0.000 0.928 175 E CB 0.810 30.593 29.700 0.138 0.000 0.937 175 E HN 0.063 nan 8.360 nan 0.000 0.446 176 V N 4.519 124.569 119.914 0.228 0.000 2.378 176 V HA 0.125 4.245 4.120 0.000 0.000 0.288 176 V C -0.624 175.630 176.094 0.266 0.000 1.016 176 V CA -0.766 61.705 62.300 0.284 0.000 0.840 176 V CB 1.374 33.420 31.823 0.370 0.000 0.994 176 V HN 0.451 nan 8.190 nan 0.000 0.431 177 L N 8.060 129.439 121.223 0.260 0.000 2.315 177 L HA 0.525 4.865 4.340 0.000 0.000 0.283 177 L C -0.347 176.692 176.870 0.281 0.000 1.089 177 L CA 0.618 55.617 54.840 0.265 0.000 0.833 177 L CB 1.015 43.170 42.059 0.160 0.000 1.170 177 L HN 0.418 nan 8.230 nan 0.000 0.442 178 V N 6.622 126.735 119.914 0.331 0.000 2.459 178 V HA 0.537 4.657 4.120 0.000 0.000 0.295 178 V C -0.107 176.283 176.094 0.493 0.000 1.029 178 V CA -0.541 61.974 62.300 0.357 0.000 0.874 178 V CB 1.589 33.662 31.823 0.416 0.000 0.985 178 V HN 0.639 nan 8.190 nan 0.000 0.438 179 L N 4.508 125.973 121.223 0.404 0.000 2.354 179 L HA 0.873 5.213 4.340 0.000 0.000 0.264 179 L C -0.646 176.453 176.870 0.382 0.000 1.008 179 L CA -0.095 54.910 54.840 0.275 0.000 0.819 179 L CB 1.962 44.086 42.059 0.107 0.000 1.339 179 L HN 0.892 nan 8.230 nan 0.000 0.420 180 W N 0.443 121.802 121.300 0.098 0.000 2.937 180 W HA 0.872 5.532 4.660 -0.000 0.000 0.360 180 W C -0.883 175.610 176.519 -0.043 0.000 1.215 180 W CA -1.045 56.317 57.345 0.028 0.000 1.183 180 W CB 0.905 30.447 29.460 0.136 0.000 1.458 180 W HN 0.655 nan 8.180 nan 0.000 0.574 181 G N 0.778 109.599 108.800 0.034 0.000 2.680 181 G HA2 0.755 4.715 3.960 0.000 0.000 0.290 181 G HA3 0.755 4.715 3.960 0.000 0.000 0.290 181 G C -2.175 172.639 174.900 -0.145 0.000 1.355 181 G CA -1.088 43.866 45.100 -0.242 0.000 0.903 181 G HN 0.497 nan 8.290 nan 0.000 0.474 182 I N 1.117 121.549 120.570 -0.229 0.000 2.478 182 I HA 0.277 4.447 4.170 0.000 0.000 0.287 182 I C -0.475 175.464 176.117 -0.296 0.000 1.042 182 I CA -0.740 60.410 61.300 -0.249 0.000 1.067 182 I CB 1.438 39.334 38.000 -0.174 0.000 1.233 182 I HN 0.596 nan 8.210 nan 0.000 0.431 183 H N 6.534 125.333 119.070 -0.451 0.000 2.487 183 H HA 0.351 4.907 4.556 0.000 0.000 0.333 183 H C -0.974 174.130 175.328 -0.374 0.000 1.114 183 H CA -0.257 55.582 56.048 -0.347 0.000 1.310 183 H CB 0.986 30.586 29.762 -0.270 0.000 1.462 183 H HN 0.498 nan 8.280 nan 0.000 0.516 184 H N 5.859 124.556 119.070 -0.621 0.000 2.786 184 H HA 0.216 4.772 4.556 0.000 0.000 0.284 184 H C -2.437 172.632 175.328 -0.431 0.000 1.104 184 H CA -1.714 54.112 56.048 -0.370 0.000 1.339 184 H CB 1.396 31.073 29.762 -0.141 0.000 1.427 184 H HN 0.506 nan 8.280 nan 0.000 0.497 185 P HA -0.020 nan 4.420 nan 0.000 0.270 185 P C -1.663 175.685 177.300 0.080 0.000 1.223 185 P CA -1.037 62.083 63.100 0.034 0.000 0.785 185 P CB 0.901 32.703 31.700 0.170 0.000 0.923 186 P HA -0.034 nan 4.420 nan 0.000 0.240 186 P C -0.496 176.849 177.300 0.075 0.000 1.190 186 P CA 1.165 64.320 63.100 0.092 0.000 0.781 186 P CB 0.326 32.087 31.700 0.102 0.000 0.931 187 N N -1.500 117.248 118.700 0.080 0.000 2.598 187 N HA 0.046 4.786 4.740 0.000 0.000 0.263 187 N C 0.534 176.083 175.510 0.066 0.000 1.254 187 N CA -0.386 52.702 53.050 0.063 0.000 0.863 187 N CB 1.006 39.525 38.487 0.053 0.000 1.586 187 N HN -0.275 nan 8.380 nan 0.000 0.491 188 S N 1.071 116.804 115.700 0.055 0.000 2.419 188 S HA -0.221 4.249 4.470 0.000 0.000 0.235 188 S C 1.272 175.899 174.600 0.046 0.000 1.019 188 S CA 0.970 59.203 58.200 0.053 0.000 0.982 188 S CB -0.437 62.788 63.200 0.043 0.000 0.789 188 S HN 0.664 nan 8.310 nan 0.000 0.490 189 K N 1.644 122.067 120.400 0.039 0.000 2.009 189 K HA -0.135 4.185 4.320 0.000 0.000 0.210 189 K C 2.396 179.009 176.600 0.022 0.000 1.049 189 K CA 1.607 57.909 56.287 0.026 0.000 0.929 189 K CB -0.328 32.187 32.500 0.024 0.000 0.714 189 K HN 0.619 nan 8.250 nan 0.000 0.440 190 E N 1.243 121.466 120.200 0.038 0.000 2.106 190 E HA -0.263 4.087 4.350 0.000 0.000 0.192 190 E C 2.313 178.926 176.600 0.022 0.000 0.984 190 E CA 1.010 57.430 56.400 0.033 0.000 0.806 190 E CB 0.103 29.855 29.700 0.086 0.000 0.750 190 E HN 0.226 nan 8.360 nan 0.000 0.458 191 Q N 0.925 120.775 119.800 0.083 0.000 2.096 191 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 191 Q C 1.968 178.015 176.000 0.080 0.000 0.982 191 Q CA 2.268 58.161 55.803 0.150 0.000 0.850 191 Q CB -0.129 28.701 28.738 0.153 0.000 0.901 191 Q HN 0.386 nan 8.270 nan 0.000 0.422 192 Q N -0.234 119.588 119.800 0.037 0.000 2.123 192 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 192 Q C 1.555 177.539 176.000 -0.027 0.000 0.966 192 Q CA 1.374 57.188 55.803 0.018 0.000 0.845 192 Q CB -0.179 28.572 28.738 0.021 0.000 0.907 192 Q HN 0.817 nan 8.270 nan 0.000 0.439 193 N N -0.544 118.120 118.700 -0.060 0.000 2.398 193 N HA -0.022 4.718 4.740 0.000 0.000 0.188 193 N C 1.418 176.827 175.510 -0.169 0.000 1.122 193 N CA 0.072 53.070 53.050 -0.087 0.000 0.866 193 N CB 0.194 38.639 38.487 -0.071 0.000 0.970 193 N HN 0.159 nan 8.380 nan 0.000 0.462 194 L N -1.062 119.981 121.223 -0.301 0.000 2.388 194 L HA 0.153 4.493 4.340 0.000 0.000 0.209 194 L C 0.749 177.254 176.870 -0.608 0.000 1.061 194 L CA 0.438 54.920 54.840 -0.597 0.000 0.834 194 L CB 0.188 41.647 42.059 -0.999 0.000 1.029 194 L HN 0.186 nan 8.230 nan 0.000 0.473 195 Y N -1.911 118.398 120.300 0.015 0.000 2.471 195 Y HA 0.134 4.684 4.550 0.000 0.000 0.249 195 Y C 1.655 177.515 175.900 -0.067 0.000 1.116 195 Y CA 0.128 58.168 58.100 -0.100 0.000 1.240 195 Y CB 0.603 38.867 38.460 -0.328 0.000 1.251 195 Y HN 0.099 nan 8.280 nan 0.000 0.527 196 Q N 1.051 120.896 119.800 0.075 0.000 2.306 196 Q HA -0.346 3.994 4.340 0.000 0.000 0.179 196 Q C -0.924 175.108 176.000 0.052 0.000 2.892 196 Q CA 2.009 57.850 55.803 0.065 0.000 0.250 196 Q CB -1.719 27.079 28.738 0.100 0.000 0.245 196 Q HN 0.621 nan 8.270 nan 0.000 0.415 197 N N 1.938 120.662 118.700 0.039 0.000 2.405 197 N HA 0.127 4.867 4.740 0.000 0.000 0.260 197 N C 0.322 175.849 175.510 0.028 0.000 1.152 197 N CA 0.544 53.608 53.050 0.022 0.000 0.948 197 N CB 0.983 39.464 38.487 -0.010 0.000 1.111 197 N HN 0.338 nan 8.380 nan 0.000 0.485 198 E N 2.453 122.675 120.200 0.036 0.000 2.110 198 E HA -0.166 4.184 4.350 0.000 0.000 0.193 198 E C -0.316 176.305 176.600 0.036 0.000 0.988 198 E CA 0.871 57.295 56.400 0.040 0.000 0.804 198 E CB 0.242 29.963 29.700 0.035 0.000 0.745 198 E HN 0.511 nan 8.360 nan 0.000 0.458 199 N N 0.551 119.272 118.700 0.035 0.000 2.706 199 N HA 0.282 5.022 4.740 0.000 0.000 0.240 199 N C -1.216 174.327 175.510 0.054 0.000 1.039 199 N CA -0.026 53.051 53.050 0.044 0.000 0.888 199 N CB 1.612 40.128 38.487 0.048 0.000 1.128 199 N HN 0.076 nan 8.380 nan 0.000 0.512 200 A N 1.707 124.536 122.820 0.014 0.000 2.288 200 A HA 0.845 5.166 4.320 0.000 0.000 0.328 200 A C -1.038 176.570 177.584 0.040 0.000 1.123 200 A CA -0.493 51.520 52.037 -0.040 0.000 0.861 200 A CB 1.032 19.899 19.000 -0.222 0.000 1.272 200 A HN 0.565 nan 8.150 nan 0.000 0.490 201 Y N -2.838 117.412 120.300 -0.083 0.000 2.638 201 Y HA 0.713 5.263 4.550 0.000 0.000 0.335 201 Y C -1.471 174.409 175.900 -0.032 0.000 1.155 201 Y CA -1.388 56.686 58.100 -0.043 0.000 1.046 201 Y CB 0.902 39.349 38.460 -0.021 0.000 1.303 201 Y HN 0.498 nan 8.280 nan 0.000 0.460 202 V N 1.995 121.963 119.914 0.089 0.000 2.709 202 V HA 0.696 4.816 4.120 0.000 0.000 0.308 202 V C -0.890 175.393 176.094 0.315 0.000 1.062 202 V CA -0.513 61.819 62.300 0.054 0.000 0.901 202 V CB 1.776 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 3.417 119.236 115.700 0.199 0.000 2.521 203 S HA 0.854 5.324 4.470 0.000 0.000 0.295 203 S C -1.331 173.238 174.600 -0.052 0.000 1.098 203 S CA -0.428 57.857 58.200 0.143 0.000 0.999 203 S CB 1.710 65.010 63.200 0.166 0.000 1.034 203 S HN 0.533 nan 8.310 nan 0.000 0.483 204 V N 5.085 124.943 119.914 -0.093 0.000 2.569 204 V HA 0.716 4.836 4.120 0.000 0.000 0.301 204 V C -0.482 175.546 176.094 -0.109 0.000 1.044 204 V CA -0.575 61.481 62.300 -0.406 0.000 0.874 204 V CB 1.413 32.803 31.823 -0.721 0.000 1.002 204 V HN 0.943 nan 8.190 nan 0.000 0.424 205 V N 1.902 121.735 119.914 -0.135 0.000 3.049 205 V HA 1.042 5.162 4.120 0.000 0.000 0.309 205 V C -0.315 175.796 176.094 0.028 0.000 1.148 205 V CA -0.005 62.301 62.300 0.011 0.000 0.990 205 V CB 2.017 33.826 31.823 -0.024 0.000 1.039 205 V HN 0.968 nan 8.190 nan 0.000 0.430 206 T N -0.679 113.933 114.554 0.097 0.000 2.626 206 T HA 0.450 4.800 4.350 0.000 0.000 0.279 206 T C 0.810 175.554 174.700 0.074 0.000 0.983 206 T CA 0.230 62.383 62.100 0.088 0.000 1.059 206 T CB 1.108 70.049 68.868 0.122 0.000 1.396 206 T HN 0.684 nan 8.240 nan 0.000 0.519 207 S N 0.828 116.569 115.700 0.069 0.000 2.453 207 S HA 0.025 4.495 4.470 0.000 0.000 0.231 207 S C 1.360 175.993 174.600 0.055 0.000 1.005 207 S CA 1.212 59.442 58.200 0.050 0.000 0.949 207 S CB -0.743 62.483 63.200 0.044 0.000 0.774 207 S HN 0.846 nan 8.310 nan 0.000 0.510 208 N N -1.425 117.329 118.700 0.089 0.000 2.143 208 N HA 0.135 4.875 4.740 0.000 0.000 0.229 208 N C -0.509 175.080 175.510 0.131 0.000 1.294 208 N CA -0.391 52.711 53.050 0.088 0.000 0.883 208 N CB 0.324 38.865 38.487 0.090 0.000 1.148 208 N HN 0.275 nan 8.380 nan 0.000 0.511 209 Y N 1.383 121.686 120.300 0.004 0.000 2.425 209 Y HA 0.530 5.080 4.550 -0.000 0.000 0.344 209 Y C -1.588 174.293 175.900 -0.031 0.000 0.969 209 Y CA -1.069 57.030 58.100 -0.002 0.000 1.052 209 Y CB 1.804 40.281 38.460 0.030 0.000 1.215 209 Y HN 0.050 nan 8.280 nan 0.000 0.451 210 N N 5.003 123.376 118.700 -0.546 0.000 2.699 210 N HA 0.294 5.034 4.740 0.000 0.000 0.271 210 N C -2.031 173.170 175.510 -0.515 0.000 1.216 210 N CA -0.524 52.307 53.050 -0.365 0.000 0.844 210 N CB 0.967 39.332 38.487 -0.203 0.000 1.462 210 N HN 0.867 nan 8.380 nan 0.000 0.555 211 R N 1.915 122.133 120.500 -0.470 0.000 2.725 211 R HA 0.574 4.914 4.340 0.000 0.000 0.277 211 R C -1.306 174.706 176.300 -0.480 0.000 0.987 211 R CA -0.759 55.026 56.100 -0.525 0.000 0.901 211 R CB 1.745 31.667 30.300 -0.630 0.000 1.207 211 R HN 0.502 nan 8.270 nan 0.000 0.463 212 R N 3.387 123.519 120.500 -0.613 0.000 2.670 212 R HA 0.444 4.784 4.340 0.000 0.000 0.289 212 R C -1.624 174.303 176.300 -0.622 0.000 0.965 212 R CA -0.438 55.421 56.100 -0.402 0.000 0.899 212 R CB 1.008 31.193 30.300 -0.191 0.000 1.173 212 R HN 0.385 nan 8.270 nan 0.000 0.456 213 F N 0.979 120.923 119.950 -0.010 0.000 2.520 213 F HA 0.416 4.943 4.527 0.000 0.000 0.322 213 F C -0.024 175.789 175.800 0.022 0.000 1.103 213 F CA -0.706 57.285 58.000 -0.015 0.000 0.926 213 F CB 2.580 41.543 39.000 -0.063 0.000 1.154 213 F HN 0.263 nan 8.300 nan 0.000 0.453 214 T N 3.639 118.313 114.554 0.199 0.000 2.792 214 T HA 0.447 4.797 4.350 0.000 0.000 0.280 214 T C -2.691 172.099 174.700 0.151 0.000 0.990 214 T CA -1.584 60.599 62.100 0.138 0.000 0.960 214 T CB 1.684 70.609 68.868 0.095 0.000 0.939 214 T HN 0.151 nan 8.240 nan 0.000 0.439 215 P HA 0.199 nan 4.420 nan 0.000 0.268 215 P C -0.572 176.840 177.300 0.186 0.000 1.204 215 P CA -0.188 62.924 63.100 0.019 0.000 0.768 215 P CB 0.468 32.112 31.700 -0.093 0.000 0.842 216 E N 2.842 123.275 120.200 0.388 0.000 2.149 216 E HA 0.290 4.640 4.350 0.000 0.000 0.255 216 E C -0.623 176.069 176.600 0.155 0.000 0.888 216 E CA -0.650 55.864 56.400 0.190 0.000 0.742 216 E CB 0.691 30.449 29.700 0.096 0.000 1.164 216 E HN 0.282 nan 8.360 nan 0.000 0.422 217 I N 2.858 123.490 120.570 0.104 0.000 2.371 217 I HA 0.444 4.614 4.170 0.000 0.000 0.290 217 I C 0.095 176.247 176.117 0.058 0.000 1.028 217 I CA 0.065 61.414 61.300 0.081 0.000 1.345 217 I CB 1.258 39.301 38.000 0.071 0.000 1.407 217 I HN 0.539 nan 8.210 nan 0.000 0.501 218 A N 4.774 127.626 122.820 0.054 0.000 2.590 218 A HA 0.508 4.828 4.320 0.000 0.000 0.296 218 A C -0.996 176.613 177.584 0.041 0.000 1.050 218 A CA -0.913 51.149 52.037 0.041 0.000 0.697 218 A CB 0.656 19.674 19.000 0.029 0.000 1.277 218 A HN 0.599 nan 8.150 nan 0.000 0.411 219 E N 1.187 121.409 120.200 0.036 0.000 2.415 219 E HA 0.362 4.712 4.350 0.000 0.000 0.263 219 E C -0.210 176.409 176.600 0.031 0.000 0.995 219 E CA 0.320 56.742 56.400 0.036 0.000 0.915 219 E CB 0.497 30.215 29.700 0.030 0.000 0.951 219 E HN 0.467 nan 8.360 nan 0.000 0.449 220 R N 3.332 123.853 120.500 0.034 0.000 2.795 220 R HA 0.408 4.748 4.340 0.000 0.000 0.275 220 R C -2.611 173.703 176.300 0.023 0.000 0.981 220 R CA -2.287 53.829 56.100 0.026 0.000 0.917 220 R CB 0.897 31.214 30.300 0.028 0.000 1.202 220 R HN 0.324 nan 8.270 nan 0.000 0.469 221 P HA -0.010 nan 4.420 nan 0.000 0.267 221 P C -0.894 176.412 177.300 0.010 0.000 1.200 221 P CA -0.034 63.073 63.100 0.013 0.000 0.772 221 P CB 0.514 32.220 31.700 0.010 0.000 0.855 222 K N 1.332 121.737 120.400 0.007 0.000 2.339 222 K HA 0.329 4.649 4.320 0.000 0.000 0.286 222 K C -0.653 175.940 176.600 -0.011 0.000 1.050 222 K CA -0.388 55.899 56.287 -0.001 0.000 0.956 222 K CB 0.545 33.046 32.500 0.003 0.000 0.990 222 K HN 0.172 nan 8.250 nan 0.000 0.475 223 V N 4.434 124.331 119.914 -0.028 0.000 2.487 223 V HA 0.275 4.395 4.120 0.000 0.000 0.298 223 V C 0.476 176.535 176.094 -0.059 0.000 1.028 223 V CA -0.808 61.472 62.300 -0.033 0.000 0.860 223 V CB 1.314 33.120 31.823 -0.028 0.000 0.991 223 V HN 0.854 nan 8.190 nan 0.000 0.427 224 R N 2.798 123.273 120.500 -0.041 0.000 3.641 224 R HA -0.217 4.123 4.340 0.000 0.000 0.286 224 R C 0.493 176.763 176.300 -0.049 0.000 1.153 224 R CA 0.943 57.016 56.100 -0.045 0.000 0.775 224 R CB -1.149 29.114 30.300 -0.062 0.000 1.215 224 R HN 1.088 nan 8.270 nan 0.000 0.474 225 D N -0.599 119.782 120.400 -0.033 0.000 2.945 225 D HA -0.158 4.482 4.640 0.000 0.000 0.225 225 D C -0.821 175.465 176.300 -0.023 0.000 1.158 225 D CA 1.647 55.637 54.000 -0.017 0.000 0.805 225 D CB -0.056 40.742 40.800 -0.002 0.000 1.098 225 D HN 0.355 nan 8.370 nan 0.000 0.426 226 Q N -0.885 118.878 119.800 -0.062 0.000 2.330 226 Q HA 0.718 5.058 4.340 0.000 0.000 0.269 226 Q C 0.577 176.564 176.000 -0.022 0.000 1.022 226 Q CA 0.099 55.860 55.803 -0.071 0.000 0.796 226 Q CB 1.742 30.296 28.738 -0.307 0.000 1.271 226 Q HN 0.125 nan 8.270 nan 0.000 0.450 227 A N 2.024 124.872 122.820 0.047 0.000 2.147 227 A HA 0.301 4.621 4.320 0.000 0.000 0.211 227 A C 0.986 178.630 177.584 0.100 0.000 1.160 227 A CA 0.813 52.885 52.037 0.059 0.000 0.781 227 A CB 0.069 19.108 19.000 0.066 0.000 0.842 227 A HN 0.647 nan 8.150 nan 0.000 0.475 228 G N -0.458 108.449 108.800 0.179 0.000 2.616 228 G HA2 0.511 4.471 3.960 0.000 0.000 0.268 228 G HA3 0.511 4.471 3.960 0.000 0.000 0.268 228 G C -0.177 174.902 174.900 0.298 0.000 1.213 228 G CA -0.485 44.792 45.100 0.295 0.000 0.926 228 G HN 0.239 nan 8.290 nan 0.000 0.523 229 R N -0.860 119.852 120.500 0.354 0.000 2.740 229 R HA 0.480 4.820 4.340 0.000 0.000 0.273 229 R C -1.275 175.248 176.300 0.371 0.000 0.998 229 R CA -0.803 55.500 56.100 0.338 0.000 0.900 229 R CB 2.149 32.525 30.300 0.128 0.000 1.223 229 R HN 0.572 nan 8.270 nan 0.000 0.466 230 M N 2.185 121.963 119.600 0.297 0.000 2.165 230 M HA 0.377 4.857 4.480 0.000 0.000 0.283 230 M C -1.400 174.674 176.300 -0.378 0.000 0.978 230 M CA -0.603 54.661 55.300 -0.060 0.000 0.948 230 M CB 1.602 34.080 32.600 -0.204 0.000 1.599 230 M HN 0.365 nan 8.290 nan 0.000 0.450 231 N N 3.178 121.690 118.700 -0.314 0.000 2.487 231 N HA 0.439 5.179 4.740 0.000 0.000 0.292 231 N C -1.790 173.215 175.510 -0.841 0.000 1.108 231 N CA 0.008 52.814 53.050 -0.406 0.000 0.956 231 N CB 1.020 39.461 38.487 -0.077 0.000 1.176 231 N HN 0.445 nan 8.380 nan 0.000 0.484 232 Y N 0.893 120.768 120.300 -0.709 0.000 2.409 232 Y HA 0.473 5.023 4.550 0.000 0.000 0.339 232 Y C -0.473 174.708 175.900 -1.197 0.000 1.033 232 Y CA -0.687 56.860 58.100 -0.921 0.000 1.094 232 Y CB 1.029 38.750 38.460 -1.232 0.000 1.210 232 Y HN 0.387 nan 8.280 nan 0.000 0.456 233 Y N 1.318 121.152 120.300 -0.776 0.000 2.605 233 Y HA 0.585 5.135 4.550 0.000 0.000 0.343 233 Y C -0.658 174.668 175.900 -0.958 0.000 1.036 233 Y CA -1.770 55.831 58.100 -0.832 0.000 1.065 233 Y CB 2.090 39.926 38.460 -1.040 0.000 1.288 233 Y HN 0.699 nan 8.280 nan 0.000 0.481 234 W N -0.568 120.401 121.300 -0.550 0.000 3.074 234 W HA 0.758 5.418 4.660 -0.000 0.000 0.332 234 W C -1.943 174.539 176.519 -0.062 0.000 1.253 234 W CA -1.035 56.138 57.345 -0.286 0.000 1.180 234 W CB 1.525 30.966 29.460 -0.031 0.000 1.445 234 W HN 0.631 nan 8.180 nan 0.000 0.573 235 T N 0.894 115.597 114.554 0.248 0.000 2.802 235 T HA 0.538 4.889 4.350 0.000 0.000 0.311 235 T C -1.814 173.061 174.700 0.292 0.000 1.405 235 T CA -0.650 61.452 62.100 0.004 0.000 1.016 235 T CB 1.438 70.064 68.868 -0.404 0.000 1.352 235 T HN 0.451 nan 8.240 nan 0.000 0.498 236 L N 3.362 124.729 121.223 0.240 0.000 2.272 236 L HA 0.586 4.926 4.340 0.000 0.000 0.289 236 L C -0.618 176.366 176.870 0.190 0.000 1.032 236 L CA -0.999 53.997 54.840 0.261 0.000 0.810 236 L CB 1.422 43.644 42.059 0.271 0.000 1.205 236 L HN 0.459 nan 8.230 nan 0.000 0.422 237 L N 4.622 125.966 121.223 0.202 0.000 2.260 237 L HA 0.320 4.660 4.340 0.000 0.000 0.289 237 L C 0.012 176.978 176.870 0.160 0.000 1.057 237 L CA -0.172 54.777 54.840 0.181 0.000 0.811 237 L CB 0.574 42.772 42.059 0.231 0.000 1.184 237 L HN 0.374 nan 8.230 nan 0.000 0.429 238 K N 5.806 126.281 120.400 0.125 0.000 2.336 238 K HA 0.216 4.536 4.320 0.000 0.000 0.262 238 K C -2.310 174.341 176.600 0.084 0.000 0.992 238 K CA -0.988 55.360 56.287 0.100 0.000 0.927 238 K CB -0.234 32.315 32.500 0.081 0.000 0.956 238 K HN 0.433 nan 8.250 nan 0.000 0.495 239 P HA -0.041 nan 4.420 nan 0.000 0.264 239 P C 0.568 177.881 177.300 0.021 0.000 1.193 239 P CA 1.054 64.180 63.100 0.044 0.000 0.763 239 P CB 0.624 32.345 31.700 0.035 0.000 0.810 240 G N 1.913 110.710 108.800 -0.004 0.000 2.267 240 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 240 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 240 G C 0.421 175.306 174.900 -0.026 0.000 0.998 240 G CA 0.299 45.384 45.100 -0.026 0.000 0.620 240 G HN 0.600 nan 8.290 nan 0.000 0.529 241 D N 0.617 121.019 120.400 0.003 0.000 2.377 241 D HA 0.604 5.245 4.640 0.000 0.000 0.245 241 D C 0.415 176.712 176.300 -0.004 0.000 1.196 241 D CA 0.692 54.700 54.000 0.014 0.000 0.962 241 D CB 0.735 41.565 40.800 0.050 0.000 1.127 241 D HN 0.093 nan 8.370 nan 0.000 0.471 242 T N 1.223 115.785 114.554 0.013 0.000 2.863 242 T HA 0.490 4.840 4.350 0.000 0.000 0.285 242 T C -0.402 174.344 174.700 0.077 0.000 1.009 242 T CA -0.551 61.560 62.100 0.017 0.000 0.989 242 T CB 0.876 69.746 68.868 0.003 0.000 1.004 242 T HN 0.315 nan 8.240 nan 0.000 0.455 243 I N 3.455 124.111 120.570 0.143 0.000 2.433 243 I HA 0.598 4.768 4.170 0.000 0.000 0.292 243 I C -1.336 174.895 176.117 0.189 0.000 1.001 243 I CA -1.195 60.189 61.300 0.141 0.000 1.119 243 I CB 0.742 38.862 38.000 0.200 0.000 1.289 243 I HN 0.600 nan 8.210 nan 0.000 0.438 244 I N 7.460 128.060 120.570 0.051 0.000 2.406 244 I HA 0.340 4.511 4.170 0.000 0.000 0.290 244 I C -1.175 174.905 176.117 -0.061 0.000 0.999 244 I CA -0.479 60.876 61.300 0.092 0.000 1.124 244 I CB 1.492 39.523 38.000 0.052 0.000 1.289 244 I HN 0.392 nan 8.210 nan 0.000 0.441 245 F N 4.428 124.394 119.950 0.027 0.000 2.436 245 F HA 0.469 4.996 4.527 0.000 0.000 0.340 245 F C 0.317 176.098 175.800 -0.030 0.000 1.113 245 F CA -0.468 57.498 58.000 -0.058 0.000 1.022 245 F CB 1.510 40.452 39.000 -0.097 0.000 1.128 245 F HN 0.421 nan 8.300 nan 0.000 0.466 246 E N 2.619 122.875 120.200 0.093 0.000 2.292 246 E HA 0.819 5.169 4.350 0.000 0.000 0.272 246 E C -1.812 174.767 176.600 -0.036 0.000 0.881 246 E CA -0.753 55.689 56.400 0.070 0.000 0.754 246 E CB 2.003 31.770 29.700 0.111 0.000 1.201 246 E HN 0.785 nan 8.360 nan 0.000 0.425 247 A N 3.219 125.962 122.820 -0.128 0.000 2.567 247 A HA 0.394 4.714 4.320 0.000 0.000 0.291 247 A C -1.575 175.867 177.584 -0.236 0.000 1.048 247 A CA -0.684 51.135 52.037 -0.363 0.000 0.661 247 A CB 1.156 20.005 19.000 -0.251 0.000 1.288 247 A HN 0.719 nan 8.150 nan 0.000 0.424 248 N N 0.088 118.544 118.700 -0.407 0.000 2.497 248 N HA 0.520 5.261 4.740 0.000 0.000 0.284 248 N C 0.011 175.151 175.510 -0.618 0.000 1.459 248 N CA 0.314 53.260 53.050 -0.175 0.000 0.899 248 N CB 0.988 39.402 38.487 -0.121 0.000 1.316 248 N HN 2.072 nan 8.380 nan 0.000 0.500 249 G N -0.002 108.274 108.800 -0.874 0.000 2.347 249 G HA2 0.094 4.054 3.960 0.000 0.000 0.321 249 G HA3 0.094 4.054 3.960 0.000 0.000 0.321 249 G C -0.433 173.888 174.900 -0.965 0.000 1.412 249 G CA -0.475 43.842 45.100 -1.305 0.000 0.990 249 G HN 0.074 nan 8.290 nan 0.000 0.637 250 N N -2.331 115.412 118.700 -1.595 0.000 2.857 250 N HA -0.212 4.528 4.740 0.000 0.000 0.242 250 N C 0.566 175.770 175.510 -0.509 0.000 0.983 250 N CA 1.467 53.859 53.050 -1.097 0.000 0.934 250 N CB -0.598 37.435 38.487 -0.756 0.000 1.115 250 N HN 1.035 nan 8.380 nan 0.000 0.593 251 L N 2.319 123.323 121.223 -0.364 0.000 2.331 251 L HA 0.316 4.656 4.340 0.000 0.000 0.278 251 L C 0.073 176.815 176.870 -0.212 0.000 1.106 251 L CA 0.035 54.731 54.840 -0.241 0.000 0.824 251 L CB 0.496 42.418 42.059 -0.229 0.000 1.142 251 L HN -0.007 nan 8.230 nan 0.000 0.443 252 I N 6.445 126.908 120.570 -0.178 0.000 2.377 252 I HA 0.327 4.497 4.170 0.000 0.000 0.282 252 I C 0.680 176.751 176.117 -0.077 0.000 1.091 252 I CA -0.405 60.804 61.300 -0.151 0.000 1.207 252 I CB 0.034 37.936 38.000 -0.164 0.000 1.429 252 I HN 0.767 nan 8.210 nan 0.000 0.491 253 A N 8.841 131.523 122.820 -0.230 0.000 2.466 253 A HA 0.474 4.794 4.320 0.000 0.000 0.238 253 A C -2.297 175.235 177.584 -0.087 0.000 1.074 253 A CA -0.648 51.201 52.037 -0.314 0.000 0.774 253 A CB -0.412 18.152 19.000 -0.728 0.000 1.015 253 A HN 0.378 nan 8.150 nan 0.000 0.498 254 P HA 0.295 nan 4.420 nan 0.000 0.279 254 P C 0.330 177.701 177.300 0.119 0.000 1.239 254 P CA -0.157 62.972 63.100 0.048 0.000 0.789 254 P CB 1.012 32.721 31.700 0.016 0.000 0.933 255 M N 2.116 121.732 119.600 0.027 0.000 2.724 255 M HA 0.235 4.715 4.480 0.000 0.000 0.231 255 M C -0.644 175.409 176.300 -0.411 0.000 1.568 255 M CA 0.686 55.952 55.300 -0.056 0.000 1.153 255 M CB 0.628 33.265 32.600 0.061 0.000 1.345 255 M HN 0.135 nan 8.290 nan 0.000 0.555 256 Y N 0.507 120.627 120.300 -0.300 0.000 2.468 256 Y HA 0.739 5.289 4.550 0.000 0.000 0.342 256 Y C -0.180 175.244 175.900 -0.794 0.000 1.021 256 Y CA -0.741 57.011 58.100 -0.580 0.000 1.079 256 Y CB 1.776 39.915 38.460 -0.535 0.000 1.226 256 Y HN 0.216 nan 8.280 nan 0.000 0.460 257 A N 1.936 124.121 122.820 -1.058 0.000 2.483 257 A HA 0.912 5.232 4.320 0.000 0.000 0.286 257 A C -2.049 174.865 177.584 -1.116 0.000 1.207 257 A CA -0.686 50.766 52.037 -0.974 0.000 0.764 257 A CB 1.034 19.488 19.000 -0.910 0.000 1.341 257 A HN 0.521 nan 8.150 nan 0.000 0.428 258 F N -0.215 119.557 119.950 -0.297 0.000 2.536 258 F HA 0.625 5.152 4.527 0.000 0.000 0.322 258 F C 0.532 176.397 175.800 0.110 0.000 1.144 258 F CA -0.640 57.229 58.000 -0.219 0.000 0.924 258 F CB 2.011 40.612 39.000 -0.665 0.000 1.181 258 F HN 0.647 nan 8.300 nan 0.000 0.438 259 A N 5.227 128.299 122.820 0.421 0.000 2.310 259 A HA 0.683 5.003 4.320 0.000 0.000 0.300 259 A C -0.436 177.326 177.584 0.296 0.000 1.269 259 A CA -0.479 51.745 52.037 0.311 0.000 0.909 259 A CB -0.109 18.989 19.000 0.163 0.000 1.144 259 A HN 0.801 nan 8.150 nan 0.000 0.540 260 L N 2.610 123.983 121.223 0.251 0.000 2.350 260 L HA 0.567 4.907 4.340 0.000 0.000 0.275 260 L C 0.039 176.983 176.870 0.123 0.000 1.099 260 L CA -0.647 54.330 54.840 0.228 0.000 0.808 260 L CB 0.788 42.961 42.059 0.190 0.000 1.149 260 L HN 0.621 nan 8.230 nan 0.000 0.442 261 R N 2.597 123.138 120.500 0.069 0.000 2.437 261 R HA 0.450 4.790 4.340 0.000 0.000 0.310 261 R C -0.753 175.500 176.300 -0.077 0.000 0.955 261 R CA -0.726 55.364 56.100 -0.016 0.000 0.851 261 R CB 1.252 31.523 30.300 -0.048 0.000 1.161 261 R HN 0.376 nan 8.270 nan 0.000 0.446 262 R N 0.999 121.439 120.500 -0.100 0.000 2.459 262 R HA 0.711 5.051 4.340 0.000 0.000 0.281 262 R C 0.290 176.424 176.300 -0.276 0.000 1.050 262 R CA -0.554 55.441 56.100 -0.174 0.000 1.055 262 R CB 1.540 31.728 30.300 -0.186 0.000 1.045 262 R HN 0.816 nan 8.270 nan 0.000 0.495 263 G N 0.838 109.434 108.800 -0.340 0.000 2.727 263 G HA2 0.666 4.626 3.960 0.000 0.000 0.289 263 G HA3 0.666 4.626 3.960 0.000 0.000 0.289 263 G C -1.505 173.127 174.900 -0.447 0.000 1.418 263 G CA -0.601 44.279 45.100 -0.368 0.000 0.818 263 G HN 0.302 nan 8.290 nan 0.000 0.486 264 F N -0.845 119.101 119.950 -0.007 0.000 2.538 264 F HA 0.586 5.113 4.527 0.000 0.000 0.325 264 F C 1.176 176.981 175.800 0.010 0.000 1.066 264 F CA 0.427 58.431 58.000 0.006 0.000 0.946 264 F CB 2.538 41.541 39.000 0.004 0.000 1.199 264 F HN 1.028 nan 8.300 nan 0.000 0.473 265 G N 0.914 109.855 108.800 0.235 0.000 2.179 265 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 265 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 265 G C 0.160 175.123 174.900 0.105 0.000 0.977 265 G CA 0.275 45.455 45.100 0.132 0.000 0.641 265 G HN 0.807 nan 8.290 nan 0.000 0.533 266 S N -0.548 115.223 115.700 0.117 0.000 2.713 266 S HA 0.885 5.355 4.470 0.000 0.000 0.277 266 S C 0.517 175.191 174.600 0.122 0.000 1.168 266 S CA 1.002 59.291 58.200 0.149 0.000 0.994 266 S CB 1.581 64.887 63.200 0.177 0.000 1.054 266 S HN 2.036 nan 8.310 nan 0.000 0.555 267 G N 0.141 109.028 108.800 0.144 0.000 2.356 267 G HA2 0.412 4.372 3.960 0.000 0.000 0.294 267 G HA3 0.412 4.372 3.960 0.000 0.000 0.294 267 G C -1.919 173.026 174.900 0.075 0.000 1.423 267 G CA -0.848 44.300 45.100 0.080 0.000 0.806 267 G HN 0.738 nan 8.290 nan 0.000 0.527 268 I N 1.201 121.780 120.570 0.014 0.000 2.354 268 I HA 0.567 4.737 4.170 0.000 0.000 0.292 268 I C 0.288 176.386 176.117 -0.032 0.000 0.989 268 I CA -0.840 60.449 61.300 -0.019 0.000 1.188 268 I CB 1.557 39.519 38.000 -0.063 0.000 1.342 268 I HN 0.618 nan 8.210 nan 0.000 0.457 269 I N 1.520 122.075 120.570 -0.026 0.000 2.892 269 I HA 0.652 4.822 4.170 0.000 0.000 0.306 269 I C -0.746 175.334 176.117 -0.063 0.000 1.078 269 I CA -0.481 60.782 61.300 -0.061 0.000 1.032 269 I CB 2.504 40.443 38.000 -0.102 0.000 1.229 269 I HN 0.290 nan 8.210 nan 0.000 0.435 270 T N 2.781 117.289 114.554 -0.077 0.000 2.770 270 T HA 0.538 4.888 4.350 0.000 0.000 0.283 270 T C -0.483 174.169 174.700 -0.080 0.000 0.988 270 T CA -0.469 61.591 62.100 -0.066 0.000 0.957 270 T CB 1.018 69.857 68.868 -0.049 0.000 0.930 270 T HN 0.727 nan 8.240 nan 0.000 0.443 271 S N 2.278 117.938 115.700 -0.068 0.000 2.556 271 S HA 0.497 4.967 4.470 0.000 0.000 0.271 271 S C -0.192 174.382 174.600 -0.044 0.000 1.135 271 S CA -0.836 57.323 58.200 -0.068 0.000 0.858 271 S CB 1.011 64.167 63.200 -0.073 0.000 1.114 271 S HN 0.727 nan 8.310 nan 0.000 0.468 272 N N 1.805 120.485 118.700 -0.033 0.000 2.235 272 N HA 0.375 5.115 4.740 0.000 0.000 0.231 272 N C 0.019 175.526 175.510 -0.006 0.000 1.177 272 N CA -0.012 53.026 53.050 -0.019 0.000 0.874 272 N CB 0.690 39.170 38.487 -0.012 0.000 1.097 272 N HN 0.615 nan 8.380 nan 0.000 0.518 273 A N -0.080 122.738 122.820 -0.004 0.000 2.304 273 A HA 0.683 5.003 4.320 0.000 0.000 0.271 273 A C 0.137 177.740 177.584 0.031 0.000 1.091 273 A CA -0.451 51.601 52.037 0.026 0.000 0.812 273 A CB 0.434 19.449 19.000 0.024 0.000 1.056 273 A HN 0.272 nan 8.150 nan 0.000 0.489 274 S N 0.175 115.917 115.700 0.070 0.000 2.617 274 S HA 0.496 4.966 4.470 0.000 0.000 0.283 274 S C -0.044 174.590 174.600 0.056 0.000 1.189 274 S CA -0.472 57.746 58.200 0.029 0.000 1.036 274 S CB 1.121 64.317 63.200 -0.007 0.000 1.014 274 S HN 0.724 nan 8.310 nan 0.000 0.522 275 M N 3.638 123.207 119.600 -0.053 0.000 2.200 275 M HA 0.271 4.751 4.480 0.000 0.000 0.355 275 M C -0.725 175.480 176.300 -0.159 0.000 1.283 275 M CA 0.730 56.004 55.300 -0.044 0.000 1.124 275 M CB -0.055 32.495 32.600 -0.082 0.000 1.625 275 M HN 0.637 nan 8.290 nan 0.000 0.463 276 H N 2.250 121.321 119.070 0.001 0.000 2.907 276 H HA 0.335 4.891 4.556 0.000 0.000 0.361 276 H C -0.793 174.538 175.328 0.005 0.000 1.194 276 H CA -0.771 55.279 56.048 0.003 0.000 1.152 276 H CB 1.534 31.302 29.762 0.011 0.000 1.867 276 H HN 0.546 nan 8.280 nan 0.000 0.561 277 E N 2.075 122.356 120.200 0.135 0.000 1.979 277 E HA 0.165 4.515 4.350 0.000 0.000 0.285 277 E C -0.257 176.388 176.600 0.076 0.000 1.188 277 E CA -0.095 56.350 56.400 0.075 0.000 1.214 277 E CB -0.692 29.038 29.700 0.049 0.000 1.210 277 E HN 0.379 nan 8.360 nan 0.000 0.477 278 c N 0.089 118.738 118.600 0.081 0.000 2.848 278 c HA 0.723 5.294 4.570 0.000 0.000 0.317 278 c C 0.040 174.164 174.090 0.056 0.000 1.260 278 c CA -1.292 55.072 56.329 0.059 0.000 1.656 278 c CB 1.078 43.621 42.510 0.055 0.000 2.174 278 c HN 0.400 nan 8.230 nan 0.000 0.479 279 N N -0.231 118.495 118.700 0.044 0.000 2.238 279 N HA 0.767 5.507 4.740 0.000 0.000 0.302 279 N C -0.930 174.604 175.510 0.040 0.000 1.072 279 N CA 0.266 53.343 53.050 0.044 0.000 0.792 279 N CB 2.277 40.785 38.487 0.034 0.000 1.425 279 N HN 1.074 nan 8.380 nan 0.000 0.478 280 T N 0.537 115.118 114.554 0.044 0.000 2.816 280 T HA 0.417 4.767 4.350 0.000 0.000 0.299 280 T C -0.144 174.572 174.700 0.026 0.000 1.230 280 T CA -0.416 61.702 62.100 0.031 0.000 1.007 280 T CB 1.054 69.938 68.868 0.027 0.000 1.289 280 T HN 0.505 nan 8.240 nan 0.000 0.508 281 K N -0.034 120.374 120.400 0.013 0.000 2.360 281 K HA 0.327 4.647 4.320 0.000 0.000 0.196 281 K C -0.053 176.542 176.600 -0.009 0.000 1.049 281 K CA -0.020 56.271 56.287 0.007 0.000 1.049 281 K CB 0.651 33.154 32.500 0.004 0.000 0.881 281 K HN 0.454 nan 8.250 nan 0.000 0.542 282 c N 1.576 120.165 118.600 -0.017 0.000 2.446 282 c HA 0.429 4.999 4.570 0.000 0.000 0.329 282 c C -1.594 172.455 174.090 -0.068 0.000 1.166 282 c CA -0.540 55.764 56.329 -0.042 0.000 1.341 282 c CB 0.853 43.349 42.510 -0.023 0.000 1.970 282 c HN 0.293 nan 8.230 nan 0.000 0.452 283 Q N 3.227 122.942 119.800 -0.142 0.000 2.353 283 Q HA 0.778 5.119 4.340 0.000 0.000 0.268 283 Q C -0.084 175.770 176.000 -0.245 0.000 1.045 283 Q CA 0.031 55.713 55.803 -0.202 0.000 0.811 283 Q CB 2.014 30.544 28.738 -0.346 0.000 1.305 283 Q HN 0.923 nan 8.270 nan 0.000 0.447 284 T N -0.012 114.406 114.554 -0.226 0.000 2.926 284 T HA 0.609 4.959 4.350 0.000 0.000 0.289 284 T C -2.137 172.359 174.700 -0.340 0.000 1.054 284 T CA -2.111 59.814 62.100 -0.292 0.000 1.015 284 T CB 1.463 70.183 68.868 -0.247 0.000 1.167 284 T HN 0.418 nan 8.240 nan 0.000 0.526 285 P HA 0.163 nan 4.420 nan 0.000 0.226 285 P C 1.208 178.335 177.300 -0.287 0.000 1.153 285 P CA 0.623 63.490 63.100 -0.388 0.000 0.777 285 P CB 0.009 31.383 31.700 -0.543 0.000 0.794 286 L N -3.098 117.916 121.223 -0.348 0.000 2.408 286 L HA 0.357 4.697 4.340 0.000 0.000 0.215 286 L C 1.172 177.834 176.870 -0.348 0.000 1.081 286 L CA 0.293 54.933 54.840 -0.334 0.000 0.840 286 L CB -0.275 41.502 42.059 -0.470 0.000 1.002 286 L HN 0.032 nan 8.230 nan 0.000 0.468 287 G N -0.776 107.834 108.800 -0.316 0.000 2.328 287 G HA2 0.459 4.419 3.960 0.000 0.000 0.299 287 G HA3 0.459 4.419 3.960 0.000 0.000 0.299 287 G C -1.746 173.125 174.900 -0.048 0.000 1.435 287 G CA -0.254 44.803 45.100 -0.072 0.000 0.865 287 G HN 0.034 nan 8.290 nan 0.000 0.601 288 A N -0.535 122.306 122.820 0.034 0.000 2.322 288 A HA 0.817 5.137 4.320 0.000 0.000 0.269 288 A C -0.006 177.612 177.584 0.057 0.000 1.094 288 A CA -0.232 51.817 52.037 0.021 0.000 0.807 288 A CB 0.321 19.339 19.000 0.030 0.000 1.047 288 A HN 0.860 nan 8.150 nan 0.000 0.487 289 I N 1.198 121.788 120.570 0.033 0.000 2.465 289 I HA 0.273 4.443 4.170 0.000 0.000 0.291 289 I C -0.514 175.620 176.117 0.029 0.000 1.014 289 I CA -0.532 60.797 61.300 0.048 0.000 1.093 289 I CB 2.196 40.224 38.000 0.046 0.000 1.267 289 I HN 0.711 nan 8.210 nan 0.000 0.431 290 N N 4.146 122.864 118.700 0.029 0.000 2.623 290 N HA 0.453 5.193 4.740 0.000 0.000 0.256 290 N C -1.431 174.089 175.510 0.017 0.000 1.045 290 N CA -0.052 53.009 53.050 0.018 0.000 0.863 290 N CB 1.157 39.653 38.487 0.014 0.000 1.182 290 N HN 0.599 nan 8.380 nan 0.000 0.523 291 S N 1.122 116.830 115.700 0.014 0.000 2.565 291 S HA 0.515 4.985 4.470 0.000 0.000 0.269 291 S C -0.319 174.283 174.600 0.003 0.000 1.153 291 S CA -0.535 57.672 58.200 0.012 0.000 0.835 291 S CB 0.992 64.206 63.200 0.024 0.000 1.122 291 S HN 0.290 nan 8.310 nan 0.000 0.462 292 S N 1.572 117.271 115.700 -0.002 0.000 2.559 292 S HA 0.359 4.829 4.470 0.000 0.000 0.226 292 S C 0.247 174.833 174.600 -0.023 0.000 1.000 292 S CA -0.375 57.818 58.200 -0.013 0.000 0.948 292 S CB -0.172 63.022 63.200 -0.011 0.000 0.870 292 S HN 0.586 nan 8.310 nan 0.000 0.497 293 L N 3.391 124.607 121.223 -0.011 0.000 2.483 293 L HA 0.132 4.472 4.340 0.000 0.000 0.276 293 L C -0.918 175.910 176.870 -0.071 0.000 1.213 293 L CA -1.246 53.585 54.840 -0.015 0.000 0.843 293 L CB 0.095 42.170 42.059 0.027 0.000 1.107 293 L HN 0.024 nan 8.230 nan 0.000 0.487 294 P HA -0.130 nan 4.420 nan 0.000 0.219 294 P C -0.310 176.687 177.300 -0.506 0.000 1.150 294 P CA 1.432 64.283 63.100 -0.415 0.000 0.814 294 P CB 0.193 31.501 31.700 -0.653 0.000 0.787 295 Y N -0.239 120.062 120.300 0.003 0.000 2.598 295 Y HA 0.549 5.099 4.550 0.000 0.000 0.340 295 Y C 0.462 176.371 175.900 0.015 0.000 1.038 295 Y CA -1.056 57.044 58.100 -0.000 0.000 1.100 295 Y CB 1.395 39.839 38.460 -0.027 0.000 1.281 295 Y HN -0.150 nan 8.280 nan 0.000 0.488 296 Q N 0.006 119.930 119.800 0.205 0.000 2.353 296 Q HA 0.399 4.739 4.340 0.000 0.000 0.275 296 Q C -1.355 174.735 176.000 0.149 0.000 1.029 296 Q CA -0.943 54.959 55.803 0.164 0.000 0.848 296 Q CB 1.478 30.318 28.738 0.171 0.000 1.390 296 Q HN 0.576 nan 8.270 nan 0.000 0.401 297 N N 1.982 120.762 118.700 0.134 0.000 2.291 297 N HA 0.214 4.954 4.740 0.000 0.000 0.244 297 N C -0.193 175.516 175.510 0.331 0.000 1.216 297 N CA -0.194 52.916 53.050 0.101 0.000 0.879 297 N CB 0.070 38.542 38.487 -0.025 0.000 1.167 297 N HN 0.741 nan 8.380 nan 0.000 0.515 298 I N -0.521 120.251 120.570 0.337 0.000 2.206 298 I HA -0.022 4.148 4.170 0.000 0.000 0.239 298 I C 0.479 176.712 176.117 0.193 0.000 1.078 298 I CA 0.995 62.442 61.300 0.245 0.000 1.367 298 I CB -0.081 38.026 38.000 0.179 0.000 1.078 298 I HN 0.280 nan 8.210 nan 0.000 0.413 299 H N -0.209 118.828 119.070 -0.056 0.000 3.112 299 H HA 0.162 4.718 4.556 0.000 0.000 0.347 299 H C -2.301 172.539 175.328 -0.814 0.000 1.188 299 H CA -1.169 54.621 56.048 -0.431 0.000 1.240 299 H CB 2.564 32.166 29.762 -0.267 0.000 1.920 299 H HN -0.233 nan 8.280 nan 0.000 0.535 300 P HA -0.038 nan 4.420 nan 0.000 0.225 300 P C 0.266 177.486 177.300 -0.133 0.000 1.156 300 P CA 0.285 62.937 63.100 -0.747 0.000 0.787 300 P CB 0.885 32.180 31.700 -0.675 0.000 0.802 301 V N 1.868 121.896 119.914 0.191 0.000 2.461 301 V HA 0.299 4.419 4.120 0.000 0.000 0.275 301 V C 0.677 176.728 176.094 -0.072 0.000 1.047 301 V CA 0.300 62.621 62.300 0.036 0.000 0.955 301 V CB 0.667 32.469 31.823 -0.035 0.000 0.988 301 V HN 0.271 nan 8.190 nan 0.000 0.471 302 T N 3.634 118.138 114.554 -0.084 0.000 2.956 302 T HA 0.690 5.040 4.350 0.000 0.000 0.312 302 T C -1.140 173.486 174.700 -0.124 0.000 1.151 302 T CA -0.720 61.316 62.100 -0.108 0.000 1.024 302 T CB 1.776 70.614 68.868 -0.050 0.000 1.140 302 T HN 0.240 nan 8.240 nan 0.000 0.473 303 I N 2.460 122.920 120.570 -0.183 0.000 2.436 303 I HA 0.723 4.893 4.170 0.000 0.000 0.289 303 I C 1.109 177.149 176.117 -0.129 0.000 1.010 303 I CA 0.306 61.493 61.300 -0.187 0.000 1.098 303 I CB 0.680 38.449 38.000 -0.385 0.000 1.266 303 I HN 1.337 nan 8.210 nan 0.000 0.434 304 G N 7.018 115.781 108.800 -0.061 0.000 2.460 304 G HA2 -0.115 3.845 3.960 0.000 0.000 0.207 304 G HA3 -0.115 3.845 3.960 0.000 0.000 0.207 304 G C -0.701 174.187 174.900 -0.020 0.000 1.170 304 G CA -0.672 44.409 45.100 -0.031 0.000 1.151 304 G HN 0.545 nan 8.290 nan 0.000 0.575 305 E N 0.293 120.482 120.200 -0.018 0.000 2.207 305 E HA 0.539 4.889 4.350 0.000 0.000 0.250 305 E C -0.608 175.983 176.600 -0.015 0.000 0.890 305 E CA -0.499 55.892 56.400 -0.015 0.000 0.749 305 E CB 1.116 30.808 29.700 -0.013 0.000 1.193 305 E HN 0.658 nan 8.360 nan 0.000 0.423 306 c N 2.548 121.140 118.600 -0.013 0.000 2.822 306 c HA 0.619 5.189 4.570 0.000 0.000 0.341 306 c C -2.085 172.005 174.090 0.000 0.000 1.301 306 c CA -1.597 54.729 56.329 -0.004 0.000 1.706 306 c CB 0.876 43.387 42.510 0.001 0.000 2.178 306 c HN 0.571 nan 8.230 nan 0.000 0.481 307 P HA 0.333 nan 4.420 nan 0.000 0.276 307 P C -1.077 176.250 177.300 0.046 0.000 1.244 307 P CA -0.496 62.605 63.100 0.002 0.000 0.801 307 P CB 0.449 32.166 31.700 0.028 0.000 1.006 308 K N 1.481 121.897 120.400 0.027 0.000 2.368 308 K HA 0.098 4.418 4.320 0.000 0.000 0.282 308 K C -0.823 175.901 176.600 0.207 0.000 1.035 308 K CA -0.287 56.065 56.287 0.108 0.000 0.973 308 K CB -0.111 32.442 32.500 0.089 0.000 0.957 308 K HN 0.336 nan 8.250 nan 0.000 0.474 309 Y N 5.207 125.555 120.300 0.081 0.000 2.377 309 Y HA 0.346 4.896 4.550 0.000 0.000 0.330 309 Y C -0.520 175.421 175.900 0.069 0.000 1.108 309 Y CA -0.133 58.008 58.100 0.070 0.000 1.308 309 Y CB 0.594 39.074 38.460 0.034 0.000 1.216 309 Y HN 0.370 nan 8.280 nan 0.000 0.518 310 V N 4.232 123.737 119.914 -0.682 0.000 3.159 310 V HA 0.566 4.686 4.120 0.000 0.000 0.308 310 V C 0.182 175.800 176.094 -0.793 0.000 1.190 310 V CA -1.240 60.722 62.300 -0.563 0.000 1.037 310 V CB 2.263 33.905 31.823 -0.301 0.000 1.060 310 V HN 0.796 nan 8.190 nan 0.000 0.437 311 R N 0.213 120.432 120.500 -0.468 0.000 2.275 311 R HA 0.209 4.549 4.340 0.000 0.000 0.199 311 R C 0.753 176.925 176.300 -0.213 0.000 0.989 311 R CA 0.357 56.266 56.100 -0.317 0.000 1.016 311 R CB 0.065 30.267 30.300 -0.164 0.000 0.918 311 R HN 0.775 nan 8.270 nan 0.000 0.473 312 S N 0.726 116.293 115.700 -0.222 0.000 2.561 312 S HA 0.007 4.477 4.470 0.000 0.000 0.294 312 S C 1.081 175.611 174.600 -0.118 0.000 1.294 312 S CA 0.071 58.172 58.200 -0.165 0.000 1.055 312 S CB 1.352 64.431 63.200 -0.202 0.000 0.819 312 S HN 0.389 nan 8.310 nan 0.000 0.503 313 A N 2.440 125.211 122.820 -0.081 0.000 2.115 313 A HA 0.274 4.594 4.320 0.000 0.000 0.211 313 A C 0.747 178.306 177.584 -0.042 0.000 1.169 313 A CA 0.481 52.490 52.037 -0.048 0.000 0.787 313 A CB 0.146 19.126 19.000 -0.035 0.000 0.858 313 A HN 0.678 nan 8.150 nan 0.000 0.474 314 K N -0.298 120.068 120.400 -0.057 0.000 2.550 314 K HA 0.619 4.939 4.320 0.000 0.000 0.252 314 K C -2.270 174.290 176.600 -0.067 0.000 0.943 314 K CA -0.494 55.764 56.287 -0.047 0.000 0.806 314 K CB 1.226 33.706 32.500 -0.033 0.000 1.289 314 K HN 0.135 nan 8.250 nan 0.000 0.435 315 L N 4.556 125.747 121.223 -0.053 0.000 2.568 315 L HA 0.462 4.803 4.340 0.000 0.000 0.262 315 L C -0.933 175.931 176.870 -0.010 0.000 0.980 315 L CA -0.552 54.251 54.840 -0.062 0.000 0.882 315 L CB 1.852 43.839 42.059 -0.121 0.000 1.198 315 L HN 0.564 nan 8.230 nan 0.000 0.425 316 R N 3.843 124.339 120.500 -0.008 0.000 2.532 316 R HA 0.660 5.000 4.340 0.000 0.000 0.297 316 R C -1.216 175.091 176.300 0.012 0.000 0.984 316 R CA -0.587 55.519 56.100 0.010 0.000 0.884 316 R CB 1.832 32.136 30.300 0.006 0.000 1.182 316 R HN 0.518 nan 8.270 nan 0.000 0.442 317 M N 4.185 123.799 119.600 0.025 0.000 2.209 317 M HA 0.221 4.701 4.480 0.000 0.000 0.355 317 M C -0.246 176.071 176.300 0.027 0.000 1.171 317 M CA -0.793 54.521 55.300 0.024 0.000 1.069 317 M CB 1.936 34.555 32.600 0.032 0.000 1.622 317 M HN 0.371 nan 8.290 nan 0.000 0.459 318 V N 4.223 124.151 119.914 0.023 0.000 2.583 318 V HA 0.259 4.380 4.120 0.000 0.000 0.287 318 V C 0.829 176.942 176.094 0.032 0.000 1.051 318 V CA 0.608 62.927 62.300 0.031 0.000 1.010 318 V CB 1.433 33.269 31.823 0.022 0.000 0.988 318 V HN 1.094 nan 8.190 nan 0.000 0.478 319 T N 2.585 117.169 114.554 0.050 0.000 3.019 319 T HA 0.371 4.721 4.350 0.000 0.000 0.247 319 T C 0.996 175.705 174.700 0.016 0.000 0.992 319 T CA 0.490 62.611 62.100 0.035 0.000 1.036 319 T CB -0.166 68.734 68.868 0.054 0.000 1.063 319 T HN 0.972 nan 8.240 nan 0.000 0.476 320 G N 2.166 111.002 108.800 0.059 0.000 2.494 320 G HA2 0.624 4.584 3.960 0.000 0.000 0.270 320 G HA3 0.624 4.584 3.960 0.000 0.000 0.270 320 G C -0.204 174.708 174.900 0.020 0.000 1.423 320 G CA -0.771 44.336 45.100 0.011 0.000 1.055 320 G HN 0.678 nan 8.290 nan 0.000 0.536 321 L N -2.730 118.513 121.223 0.034 0.000 2.299 321 L HA 0.698 5.038 4.340 0.000 0.000 0.268 321 L C 0.693 177.574 176.870 0.018 0.000 1.012 321 L CA -1.345 53.493 54.840 -0.002 0.000 0.816 321 L CB 1.075 43.103 42.059 -0.052 0.000 1.355 321 L HN 0.419 nan 8.230 nan 0.000 0.457 322 R N 1.340 121.819 120.500 -0.036 0.000 2.504 322 R HA -0.038 4.302 4.340 0.000 0.000 0.291 322 R C -0.468 175.851 176.300 0.033 0.000 0.974 322 R CA 0.096 56.186 56.100 -0.016 0.000 1.077 322 R CB 0.045 30.309 30.300 -0.060 0.000 0.926 322 R HN 0.709 nan 8.270 nan 0.000 0.407 323 N N 4.725 123.460 118.700 0.059 0.000 2.406 323 N HA 0.159 4.899 4.740 0.000 0.000 0.251 323 N C -1.037 174.518 175.510 0.074 0.000 1.069 323 N CA -0.184 52.914 53.050 0.081 0.000 0.947 323 N CB 0.518 39.048 38.487 0.071 0.000 1.111 323 N HN 0.511 nan 8.380 nan 0.000 0.497 324 I N 5.451 126.087 120.570 0.110 0.000 2.782 324 I HA 0.254 4.424 4.170 0.000 0.000 0.279 324 I C -1.608 174.541 176.117 0.053 0.000 1.247 324 I CA -1.525 59.833 61.300 0.097 0.000 1.062 324 I CB 1.590 39.687 38.000 0.163 0.000 1.421 324 I HN 0.441 nan 8.210 nan 0.000 0.558 325 P HA -0.137 nan 4.420 nan 0.000 0.218 325 P C 1.137 178.425 177.300 -0.019 0.000 1.148 325 P CA 1.052 64.142 63.100 -0.016 0.000 0.822 325 P CB 0.266 31.957 31.700 -0.015 0.000 0.784 326 A N -1.511 121.307 122.820 -0.004 0.000 2.826 326 A HA -0.287 4.033 4.320 0.000 0.000 0.274 326 A C 0.722 178.298 177.584 -0.014 0.000 1.443 326 A CA 1.049 53.082 52.037 -0.007 0.000 0.833 326 A CB -2.287 16.705 19.000 -0.015 0.000 1.023 326 A HN 0.418 nan 8.150 nan 0.000 0.600 327 R N 0.000 120.492 120.500 -0.013 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 327 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535