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 3al4_1_I DATA FIRST_RESID 7 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLRGVAPL DATA SEQUENCE HLGKcNIAGW ILGNPEcESL STASSWSYIV ETPSSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHDSNK GVTAAcPHAG AKSFYKNLIW DATA SEQUENCE LVKKGNSYPK LSKSYINDKG KEVLVLWGIH HPSTSADQQS LYQNADTYVF DATA SEQUENCE VGSSRYSKKF KPEIAIRPKV RDQEGRMNYY WTLVEPGDKI TFEATGNLVV DATA SEQUENCE PRYAFAMERN AGSGIIISDT PVHDcNTTcQ TPKGAINTSL PFQNIHPITI DATA SEQUENCE GKcPKYVKST KLRLATGLRN I 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.298 176.300 -0.003 0.000 2.045 7 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 7 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 8 T N -1.320 113.232 114.554 -0.003 0.000 2.618 8 T HA 0.770 5.121 4.350 0.001 0.000 0.293 8 T C -1.681 173.018 174.700 -0.003 0.000 1.093 8 T CA -0.853 61.245 62.100 -0.003 0.000 1.061 8 T CB 2.139 71.004 68.868 -0.004 0.000 1.498 8 T HN 0.202 nan 8.240 nan 0.000 0.494 9 L N -0.652 120.569 121.223 -0.003 0.000 2.643 9 L HA 0.734 5.074 4.340 0.001 0.000 0.256 9 L C -2.034 174.834 176.870 -0.003 0.000 0.931 9 L CA -0.312 54.526 54.840 -0.003 0.000 0.895 9 L CB 1.349 43.408 42.059 0.000 0.000 1.430 9 L HN 1.200 nan 8.230 nan 0.000 0.419 10 C N 4.290 123.586 119.300 -0.005 0.000 2.888 10 C HA 0.711 5.172 4.460 0.001 0.000 0.308 10 C C -0.448 174.540 174.990 -0.005 0.000 1.213 10 C CA -0.955 58.059 59.018 -0.007 0.000 1.461 10 C CB 1.653 29.383 27.740 -0.017 0.000 1.934 10 C HN 0.692 nan 8.230 nan 0.000 0.474 11 I N 2.368 122.940 120.570 0.004 0.000 2.354 11 I HA 0.695 4.866 4.170 0.001 0.000 0.292 11 I C 0.479 176.603 176.117 0.012 0.000 0.989 11 I CA 0.243 61.554 61.300 0.018 0.000 1.188 11 I CB 1.155 39.177 38.000 0.036 0.000 1.342 11 I HN 0.881 nan 8.210 nan 0.000 0.457 12 G N 4.962 113.763 108.800 0.001 0.000 2.733 12 G HA2 0.703 4.664 3.960 0.001 0.000 0.288 12 G HA3 0.703 4.664 3.960 0.001 0.000 0.288 12 G C -1.506 173.413 174.900 0.032 0.000 1.373 12 G CA -0.566 44.487 45.100 -0.079 0.000 0.895 12 G HN 0.600 nan 8.290 nan 0.000 0.479 13 Y N -1.932 118.388 120.300 0.033 0.000 2.631 13 Y HA 0.745 5.296 4.550 0.002 0.000 0.328 13 Y C 0.352 176.301 175.900 0.081 0.000 1.118 13 Y CA -1.423 56.714 58.100 0.062 0.000 1.206 13 Y CB 0.733 39.229 38.460 0.060 0.000 1.337 13 Y HN 0.725 nan 8.280 nan 0.000 0.515 14 H N 0.464 119.650 119.070 0.193 0.000 2.615 14 H HA 0.668 5.224 4.556 0.001 0.000 0.363 14 H C -0.992 174.412 175.328 0.126 0.000 1.148 14 H CA 0.151 56.269 56.048 0.115 0.000 1.401 14 H CB 0.783 30.621 29.762 0.128 0.000 1.461 14 H HN 0.972 nan 8.280 nan 0.000 0.588 15 A N 3.594 126.163 122.820 -0.419 0.000 2.556 15 A HA 0.552 4.873 4.320 0.001 0.000 0.294 15 A C -1.202 176.197 177.584 -0.308 0.000 1.091 15 A CA -0.512 51.430 52.037 -0.157 0.000 0.704 15 A CB 1.545 20.477 19.000 -0.112 0.000 1.300 15 A HN 1.001 nan 8.150 nan 0.000 0.406 16 N N -0.846 117.841 118.700 -0.022 0.000 3.364 16 N HA 0.218 4.958 4.740 0.001 0.000 0.294 16 N C -0.694 174.818 175.510 0.003 0.000 1.562 16 N CA -0.271 52.791 53.050 0.020 0.000 0.862 16 N CB 0.029 38.639 38.487 0.206 0.000 1.691 16 N HN 0.426 nan 8.380 nan 0.000 0.572 17 N N -1.411 117.289 118.700 0.000 0.000 2.362 17 N HA 0.095 4.836 4.740 0.001 0.000 0.211 17 N C -0.522 174.975 175.510 -0.022 0.000 1.170 17 N CA -0.295 52.748 53.050 -0.011 0.000 0.828 17 N CB -0.180 38.301 38.487 -0.009 0.000 1.034 17 N HN 0.466 nan 8.380 nan 0.000 0.475 18 S N -0.060 115.619 115.700 -0.035 0.000 2.549 18 S HA 0.165 4.636 4.470 0.001 0.000 0.279 18 S C 1.058 175.639 174.600 -0.032 0.000 1.321 18 S CA -0.110 58.054 58.200 -0.060 0.000 1.054 18 S CB 0.325 63.455 63.200 -0.118 0.000 0.899 18 S HN 0.534 nan 8.310 nan 0.000 0.497 19 T N 0.655 115.191 114.554 -0.029 0.000 3.044 19 T HA 0.224 4.574 4.350 0.001 0.000 0.260 19 T C -0.172 174.520 174.700 -0.014 0.000 1.019 19 T CA -0.508 61.582 62.100 -0.016 0.000 0.921 19 T CB -0.193 68.667 68.868 -0.013 0.000 1.053 19 T HN 0.481 nan 8.240 nan 0.000 0.533 20 D N 4.100 124.487 120.400 -0.021 0.000 2.533 20 D HA 0.212 4.852 4.640 0.001 0.000 0.236 20 D C 0.416 176.713 176.300 -0.004 0.000 1.137 20 D CA 0.869 54.861 54.000 -0.013 0.000 0.867 20 D CB 0.896 41.685 40.800 -0.017 0.000 1.170 20 D HN 0.560 nan 8.370 nan 0.000 0.474 21 T N -1.357 113.196 114.554 -0.001 0.000 2.861 21 T HA 0.641 4.991 4.350 0.001 0.000 0.287 21 T C -0.004 174.697 174.700 0.001 0.000 1.003 21 T CA -0.971 61.130 62.100 0.001 0.000 0.977 21 T CB 1.406 70.273 68.868 -0.001 0.000 0.996 21 T HN 0.202 nan 8.240 nan 0.000 0.448 22 V N -0.938 118.978 119.914 0.002 0.000 3.113 22 V HA 0.873 4.994 4.120 0.001 0.000 0.316 22 V C -1.461 174.630 176.094 -0.004 0.000 1.125 22 V CA -1.039 61.262 62.300 0.000 0.000 1.026 22 V CB 2.084 33.910 31.823 0.005 0.000 1.080 22 V HN 0.845 nan 8.190 nan 0.000 0.444 23 D N 1.177 121.572 120.400 -0.008 0.000 2.252 23 D HA 0.743 5.383 4.640 0.001 0.000 0.245 23 D C 0.152 176.445 176.300 -0.012 0.000 1.009 23 D CA 0.094 54.088 54.000 -0.011 0.000 0.870 23 D CB 2.083 42.873 40.800 -0.017 0.000 1.251 23 D HN 1.117 nan 8.370 nan 0.000 0.460 24 T N -2.934 111.613 114.554 -0.012 0.000 2.841 24 T HA 0.396 4.746 4.350 0.001 0.000 0.276 24 T C 1.137 175.829 174.700 -0.015 0.000 1.003 24 T CA -0.661 61.432 62.100 -0.012 0.000 0.995 24 T CB 0.445 69.307 68.868 -0.011 0.000 1.260 24 T HN -0.018 nan 8.240 nan 0.000 0.581 25 V N 0.374 120.280 119.914 -0.014 0.000 2.548 25 V HA 0.007 4.128 4.120 0.001 0.000 0.249 25 V C 2.168 178.254 176.094 -0.013 0.000 1.055 25 V CA 0.968 63.259 62.300 -0.015 0.000 1.065 25 V CB -1.003 30.812 31.823 -0.014 0.000 0.681 25 V HN 0.601 nan 8.190 nan 0.000 0.462 26 L N -0.767 120.449 121.223 -0.012 0.000 2.416 26 L HA 0.360 4.701 4.340 0.001 0.000 0.216 26 L C 0.839 177.703 176.870 -0.010 0.000 1.098 26 L CA 0.798 55.632 54.840 -0.011 0.000 0.840 26 L CB -0.428 41.625 42.059 -0.011 0.000 0.981 26 L HN 0.447 nan 8.230 nan 0.000 0.462 27 E N -0.692 119.501 120.200 -0.011 0.000 2.366 27 E HA 0.362 4.713 4.350 0.001 0.000 0.278 27 E C -0.930 175.664 176.600 -0.009 0.000 0.923 27 E CA -0.593 55.801 56.400 -0.009 0.000 0.761 27 E CB 1.981 31.676 29.700 -0.008 0.000 1.231 27 E HN -0.088 nan 8.360 nan 0.000 0.443 28 K N 1.768 122.163 120.400 -0.009 0.000 2.166 28 K HA 0.375 4.696 4.320 0.001 0.000 0.245 28 K C -0.533 176.063 176.600 -0.006 0.000 0.967 28 K CA -0.818 55.463 56.287 -0.009 0.000 0.863 28 K CB 0.885 33.379 32.500 -0.010 0.000 1.107 28 K HN 0.529 nan 8.250 nan 0.000 0.436 29 N N 0.656 119.352 118.700 -0.007 0.000 2.678 29 N HA -0.175 4.566 4.740 0.001 0.000 0.268 29 N C -1.171 174.338 175.510 -0.001 0.000 1.010 29 N CA 0.439 53.486 53.050 -0.004 0.000 0.784 29 N CB -0.831 37.653 38.487 -0.004 0.000 0.905 29 N HN 0.165 nan 8.380 nan 0.000 0.552 30 V N 1.416 121.330 119.914 -0.001 0.000 2.383 30 V HA 0.152 4.272 4.120 0.001 0.000 0.275 30 V C 0.909 177.007 176.094 0.006 0.000 1.036 30 V CA -0.427 61.875 62.300 0.003 0.000 0.889 30 V CB 1.785 33.608 31.823 0.001 0.000 0.985 30 V HN 0.219 nan 8.190 nan 0.000 0.459 31 T N 5.701 120.261 114.554 0.010 0.000 2.799 31 T HA 0.390 4.741 4.350 0.001 0.000 0.296 31 T C 0.016 174.730 174.700 0.022 0.000 0.947 31 T CA -0.104 62.003 62.100 0.013 0.000 1.141 31 T CB 0.754 69.630 68.868 0.013 0.000 0.891 31 T HN 0.667 nan 8.240 nan 0.000 0.533 32 V N 1.230 121.157 119.914 0.022 0.000 2.919 32 V HA 0.596 4.717 4.120 0.001 0.000 0.316 32 V C 1.388 177.503 176.094 0.034 0.000 1.077 32 V CA -0.639 61.685 62.300 0.040 0.000 0.977 32 V CB 1.211 33.060 31.823 0.043 0.000 1.039 32 V HN 0.854 nan 8.190 nan 0.000 0.441 33 T N -0.651 113.956 114.554 0.088 0.000 2.867 33 T HA 0.012 4.362 4.350 0.001 0.000 0.268 33 T C 0.590 175.116 174.700 -0.291 0.000 1.057 33 T CA 1.680 63.803 62.100 0.039 0.000 1.136 33 T CB -0.536 68.523 68.868 0.318 0.000 0.874 33 T HN 0.919 nan 8.240 nan 0.000 0.466 34 H N -0.143 118.933 119.070 0.010 0.000 2.990 34 H HA 0.716 5.273 4.556 0.001 0.000 0.343 34 H C -0.845 174.483 175.328 0.000 0.000 1.270 34 H CA -0.467 55.580 56.048 -0.002 0.000 1.118 34 H CB 2.006 31.755 29.762 -0.022 0.000 1.861 34 H HN 0.417 nan 8.280 nan 0.000 0.544 35 S N -0.412 115.366 115.700 0.129 0.000 2.614 35 S HA 0.543 5.014 4.470 0.001 0.000 0.280 35 S C -1.402 173.230 174.600 0.054 0.000 1.111 35 S CA -0.541 57.700 58.200 0.068 0.000 0.847 35 S CB 0.373 63.597 63.200 0.040 0.000 1.079 35 S HN 1.018 nan 8.310 nan 0.000 0.452 36 V N -0.531 119.407 119.914 0.041 0.000 2.914 36 V HA 0.712 4.833 4.120 0.001 0.000 0.314 36 V C -0.423 175.692 176.094 0.034 0.000 1.084 36 V CA -0.935 61.386 62.300 0.035 0.000 0.963 36 V CB 1.740 33.581 31.823 0.030 0.000 1.025 36 V HN 1.081 nan 8.190 nan 0.000 0.432 37 N N 1.738 120.458 118.700 0.033 0.000 2.422 37 N HA 0.491 5.232 4.740 0.001 0.000 0.266 37 N C 0.330 175.872 175.510 0.055 0.000 1.007 37 N CA -0.706 52.368 53.050 0.040 0.000 0.941 37 N CB 1.498 40.004 38.487 0.033 0.000 1.115 37 N HN 0.810 nan 8.380 nan 0.000 0.492 38 L N 2.907 124.179 121.223 0.082 0.000 2.567 38 L HA 0.170 4.511 4.340 0.001 0.000 0.225 38 L C 0.098 177.076 176.870 0.181 0.000 1.119 38 L CA 0.130 55.050 54.840 0.132 0.000 0.871 38 L CB 0.126 42.307 42.059 0.204 0.000 1.036 38 L HN 0.509 nan 8.230 nan 0.000 0.459 39 L N 0.673 121.974 121.223 0.130 0.000 2.272 39 L HA 0.357 4.698 4.340 0.001 0.000 0.289 39 L C -0.081 176.840 176.870 0.085 0.000 1.032 39 L CA -0.321 54.596 54.840 0.127 0.000 0.810 39 L CB 1.115 43.218 42.059 0.074 0.000 1.205 39 L HN -0.118 nan 8.230 nan 0.000 0.422 40 E N 2.813 123.067 120.200 0.090 0.000 2.229 40 E HA 0.296 4.647 4.350 0.001 0.000 0.283 40 E C -0.855 175.794 176.600 0.082 0.000 1.030 40 E CA -0.077 56.365 56.400 0.070 0.000 0.836 40 E CB 0.770 30.508 29.700 0.062 0.000 1.068 40 E HN 0.605 nan 8.360 nan 0.000 0.401 41 D N 3.445 123.888 120.400 0.071 0.000 2.837 41 D HA 0.201 4.842 4.640 0.001 0.000 0.340 41 D C -0.653 175.697 176.300 0.085 0.000 1.451 41 D CA -0.448 53.602 54.000 0.084 0.000 0.798 41 D CB -0.097 40.740 40.800 0.061 0.000 1.169 41 D HN 0.193 nan 8.370 nan 0.000 0.449 42 K N 0.618 121.066 120.400 0.081 0.000 2.652 42 K HA 0.310 4.630 4.320 0.001 0.000 0.249 42 K C -1.399 175.230 176.600 0.050 0.000 0.986 42 K CA -0.593 55.711 56.287 0.027 0.000 0.867 42 K CB 1.259 33.752 32.500 -0.012 0.000 1.201 42 K HN 0.345 nan 8.250 nan 0.000 0.450 43 H N -0.084 118.988 119.070 0.004 0.000 2.567 43 H HA 0.299 4.856 4.556 0.001 0.000 0.345 43 H C 0.408 175.720 175.328 -0.025 0.000 1.169 43 H CA -0.878 55.165 56.048 -0.009 0.000 1.227 43 H CB 1.050 30.808 29.762 -0.008 0.000 1.607 43 H HN 0.606 nan 8.280 nan 0.000 0.534 44 N N 0.592 119.296 118.700 0.006 0.000 2.461 44 N HA 0.041 4.782 4.740 0.001 0.000 0.188 44 N C 0.764 176.240 175.510 -0.055 0.000 1.134 44 N CA 0.075 53.081 53.050 -0.073 0.000 0.878 44 N CB 0.172 38.622 38.487 -0.063 0.000 0.972 44 N HN 0.989 nan 8.380 nan 0.000 0.456 45 G N 0.803 109.701 108.800 0.163 0.000 2.225 45 G HA2 -0.319 3.642 3.960 0.001 0.000 0.267 45 G HA3 -0.319 3.642 3.960 0.001 0.000 0.267 45 G C -0.456 174.467 174.900 0.038 0.000 1.024 45 G CA 0.368 45.587 45.100 0.199 0.000 0.784 45 G HN 0.490 nan 8.290 nan 0.000 0.507 46 K N -0.555 119.842 120.400 -0.006 0.000 2.378 46 K HA 0.583 4.904 4.320 0.001 0.000 0.252 46 K C 0.274 176.896 176.600 0.036 0.000 0.931 46 K CA -1.002 55.254 56.287 -0.052 0.000 0.794 46 K CB 1.872 34.222 32.500 -0.250 0.000 1.181 46 K HN 0.072 nan 8.250 nan 0.000 0.425 47 L N 3.477 124.756 121.223 0.092 0.000 2.385 47 L HA 0.201 4.541 4.340 0.001 0.000 0.285 47 L C -0.205 176.770 176.870 0.175 0.000 1.125 47 L CA -0.512 54.412 54.840 0.139 0.000 0.890 47 L CB -0.176 41.985 42.059 0.169 0.000 1.251 47 L HN 0.650 nan 8.230 nan 0.000 0.445 48 c N 2.088 120.783 118.600 0.159 0.000 2.352 48 c HA 0.352 4.923 4.570 0.001 0.000 0.387 48 c C 0.713 174.921 174.090 0.197 0.000 1.294 48 c CA -0.955 55.462 56.329 0.147 0.000 2.137 48 c CB 1.611 44.175 42.510 0.090 0.000 2.146 48 c HN 0.627 nan 8.230 nan 0.000 0.559 49 K N 1.053 121.536 120.400 0.137 0.000 2.276 49 K HA 0.197 4.518 4.320 0.001 0.000 0.283 49 K C 0.465 177.152 176.600 0.145 0.000 1.044 49 K CA -0.467 55.903 56.287 0.139 0.000 0.944 49 K CB 0.590 33.135 32.500 0.075 0.000 1.012 49 K HN 0.367 nan 8.250 nan 0.000 0.472 50 L N 3.933 125.274 121.223 0.195 0.000 2.068 50 L HA -0.043 4.298 4.340 0.001 0.000 0.204 50 L C 1.634 178.550 176.870 0.076 0.000 1.076 50 L CA 1.782 56.706 54.840 0.141 0.000 0.753 50 L CB -0.280 41.897 42.059 0.196 0.000 0.910 50 L HN 0.611 nan 8.230 nan 0.000 0.439 51 R N -1.828 118.715 120.500 0.071 0.000 1.921 51 R HA 0.360 4.700 4.340 0.001 0.000 0.190 51 R C 1.428 177.752 176.300 0.039 0.000 1.595 51 R CA 0.675 56.800 56.100 0.043 0.000 1.236 51 R CB -0.797 29.524 30.300 0.034 0.000 1.010 51 R HN 0.302 nan 8.270 nan 0.000 0.482 52 G N 0.903 109.725 108.800 0.037 0.000 3.581 52 G HA2 0.160 4.120 3.960 0.001 0.000 0.248 52 G HA3 0.160 4.120 3.960 0.001 0.000 0.248 52 G C -0.437 174.483 174.900 0.033 0.000 1.037 52 G CA -0.066 45.053 45.100 0.032 0.000 0.902 52 G HN 0.156 nan 8.290 nan 0.000 0.512 53 V N 0.684 120.622 119.914 0.039 0.000 2.532 53 V HA 0.871 4.992 4.120 0.001 0.000 0.295 53 V C 0.154 176.270 176.094 0.038 0.000 1.041 53 V CA -0.378 61.944 62.300 0.036 0.000 0.926 53 V CB 1.308 33.148 31.823 0.028 0.000 0.992 53 V HN 0.434 nan 8.190 nan 0.000 0.457 54 A N 7.501 130.330 122.820 0.015 0.000 2.304 54 A HA 0.807 5.128 4.320 0.001 0.000 0.271 54 A C -2.398 175.109 177.584 -0.127 0.000 1.091 54 A CA -1.564 50.452 52.037 -0.035 0.000 0.812 54 A CB 0.136 19.112 19.000 -0.040 0.000 1.056 54 A HN 0.857 nan 8.150 nan 0.000 0.489 55 P HA 0.220 nan 4.420 nan 0.000 0.274 55 P C -0.811 176.216 177.300 -0.455 0.000 1.237 55 P CA -0.309 62.364 63.100 -0.712 0.000 0.793 55 P CB 0.664 31.630 31.700 -1.223 0.000 0.977 56 L N 3.100 123.960 121.223 -0.606 0.000 2.268 56 L HA 0.272 4.613 4.340 0.001 0.000 0.289 56 L C -0.031 176.442 176.870 -0.663 0.000 1.064 56 L CA -0.247 54.123 54.840 -0.784 0.000 0.824 56 L CB -0.728 40.359 42.059 -1.620 0.000 1.202 56 L HN 0.403 nan 8.230 nan 0.000 0.433 57 H N 6.034 124.784 119.070 -0.533 0.000 2.552 57 H HA 0.253 4.810 4.556 0.001 0.000 0.311 57 H C 0.365 175.440 175.328 -0.422 0.000 1.071 57 H CA -0.167 55.637 56.048 -0.406 0.000 1.307 57 H CB 1.357 30.955 29.762 -0.273 0.000 1.416 57 H HN 0.785 nan 8.280 nan 0.000 0.464 58 L N 4.072 124.941 121.223 -0.590 0.000 2.529 58 L HA 0.126 4.467 4.340 0.001 0.000 0.223 58 L C 1.843 178.573 176.870 -0.234 0.000 1.113 58 L CA 0.552 55.129 54.840 -0.438 0.000 0.861 58 L CB -0.086 41.697 42.059 -0.459 0.000 1.012 58 L HN 0.942 nan 8.230 nan 0.000 0.461 59 G N 1.474 110.145 108.800 -0.215 0.000 2.602 59 G HA2 -0.479 3.481 3.960 0.001 0.000 0.310 59 G HA3 -0.479 3.481 3.960 0.001 0.000 0.310 59 G C 0.816 175.682 174.900 -0.057 0.000 1.183 59 G CA 0.849 45.957 45.100 0.014 0.000 0.979 59 G HN 0.237 nan 8.290 nan 0.000 0.545 60 K N 0.682 121.065 120.400 -0.028 0.000 2.486 60 K HA 0.316 4.636 4.320 0.001 0.000 0.194 60 K C 0.733 177.309 176.600 -0.040 0.000 1.033 60 K CA 0.844 57.115 56.287 -0.026 0.000 1.004 60 K CB -0.480 32.017 32.500 -0.005 0.000 0.798 60 K HN 0.619 nan 8.250 nan 0.000 0.495 61 c N 1.155 119.719 118.600 -0.061 0.000 2.486 61 c HA 0.515 5.085 4.570 0.001 0.000 0.348 61 c C -0.207 173.833 174.090 -0.084 0.000 1.203 61 c CA -1.185 55.114 56.329 -0.049 0.000 1.911 61 c CB 1.039 43.542 42.510 -0.012 0.000 2.340 61 c HN 0.627 nan 8.230 nan 0.000 0.511 62 N N 0.399 119.071 118.700 -0.047 0.000 2.525 62 N HA 0.419 5.159 4.740 0.001 0.000 0.288 62 N C 0.747 176.259 175.510 0.003 0.000 1.242 62 N CA -0.829 52.190 53.050 -0.051 0.000 0.905 62 N CB 0.199 38.674 38.487 -0.020 0.000 1.258 62 N HN 0.355 nan 8.380 nan 0.000 0.551 63 I N -0.066 120.508 120.570 0.006 0.000 2.087 63 I HA -0.343 3.827 4.170 0.001 0.000 0.240 63 I C 2.315 178.493 176.117 0.101 0.000 1.054 63 I CA 2.134 63.477 61.300 0.073 0.000 1.311 63 I CB -2.019 35.945 38.000 -0.060 0.000 1.024 63 I HN 0.777 nan 8.210 nan 0.000 0.402 64 A N 1.002 123.855 122.820 0.056 0.000 1.869 64 A HA -0.233 4.088 4.320 0.001 0.000 0.218 64 A C 2.538 180.084 177.584 -0.064 0.000 1.203 64 A CA 2.655 54.607 52.037 -0.142 0.000 0.638 64 A CB -1.571 17.175 19.000 -0.423 0.000 0.831 64 A HN 0.476 nan 8.150 nan 0.000 0.450 65 G N -1.976 106.811 108.800 -0.022 0.000 2.442 65 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 65 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 65 G C 1.382 176.317 174.900 0.059 0.000 1.141 65 G CA 1.269 46.383 45.100 0.023 0.000 0.763 65 G HN 0.774 nan 8.290 nan 0.000 0.554 66 W N 2.169 123.406 121.300 -0.105 0.000 2.379 66 W HA -0.035 4.626 4.660 0.001 0.000 0.307 66 W C 2.323 178.796 176.519 -0.077 0.000 1.200 66 W CA 1.836 59.110 57.345 -0.118 0.000 1.297 66 W CB -0.334 29.005 29.460 -0.203 0.000 1.140 66 W HN 0.275 nan 8.180 nan 0.000 0.507 67 I N -0.556 119.701 120.570 -0.521 0.000 2.406 67 I HA -0.175 3.995 4.170 0.001 0.000 0.249 67 I C 2.334 178.315 176.117 -0.226 0.000 1.122 67 I CA 1.104 62.003 61.300 -0.669 0.000 1.431 67 I CB -1.126 36.519 38.000 -0.591 0.000 1.087 67 I HN -0.076 nan 8.210 nan 0.000 0.424 68 L N 1.665 122.777 121.223 -0.186 0.000 2.456 68 L HA 0.062 4.403 4.340 0.001 0.000 0.224 68 L C 1.375 178.196 176.870 -0.082 0.000 1.148 68 L CA 0.979 55.670 54.840 -0.249 0.000 0.825 68 L CB -0.886 40.807 42.059 -0.611 0.000 0.937 68 L HN 0.690 nan 8.230 nan 0.000 0.450 69 G N 1.102 109.885 108.800 -0.028 0.000 2.248 69 G HA2 -0.274 3.687 3.960 0.001 0.000 0.263 69 G HA3 -0.274 3.687 3.960 0.001 0.000 0.263 69 G C 0.133 175.066 174.900 0.055 0.000 1.082 69 G CA 0.012 45.119 45.100 0.012 0.000 0.863 69 G HN 0.408 nan 8.290 nan 0.000 0.495 70 N N 0.425 119.176 118.700 0.085 0.000 2.357 70 N HA 0.096 4.836 4.740 0.001 0.000 0.257 70 N C -0.335 175.112 175.510 -0.104 0.000 1.250 70 N CA -0.797 52.252 53.050 -0.002 0.000 0.862 70 N CB 0.971 39.471 38.487 0.022 0.000 1.066 70 N HN 0.076 nan 8.380 nan 0.000 0.468 71 P HA -0.134 nan 4.420 nan 0.000 0.218 71 P C 0.380 177.452 177.300 -0.380 0.000 1.146 71 P CA 1.323 64.174 63.100 -0.414 0.000 0.820 71 P CB 0.313 31.686 31.700 -0.546 0.000 0.778 72 E N -2.071 118.033 120.200 -0.161 0.000 2.474 72 E HA 0.041 4.392 4.350 0.001 0.000 0.194 72 E C 0.391 176.988 176.600 -0.004 0.000 1.041 72 E CA 0.300 56.679 56.400 -0.034 0.000 0.874 72 E CB -0.430 29.277 29.700 0.012 0.000 0.914 72 E HN 0.244 nan 8.360 nan 0.000 0.498 73 c N 1.384 119.979 118.600 -0.008 0.000 2.339 73 c HA 0.254 4.825 4.570 0.001 0.000 0.361 73 c C 1.853 175.975 174.090 0.053 0.000 1.378 73 c CA -0.614 55.737 56.329 0.038 0.000 1.763 73 c CB -1.259 41.298 42.510 0.079 0.000 2.632 73 c HN 0.396 nan 8.230 nan 0.000 0.576 74 E N 1.236 121.455 120.200 0.031 0.000 2.060 74 E HA -0.094 4.257 4.350 0.001 0.000 0.189 74 E C 2.083 178.712 176.600 0.049 0.000 0.974 74 E CA 1.179 57.599 56.400 0.033 0.000 0.808 74 E CB 0.276 29.999 29.700 0.039 0.000 0.768 74 E HN 0.644 nan 8.360 nan 0.000 0.453 75 S N 0.512 116.237 115.700 0.042 0.000 2.423 75 S HA -0.070 4.400 4.470 0.001 0.000 0.231 75 S C 1.683 176.300 174.600 0.028 0.000 1.014 75 S CA 0.560 58.779 58.200 0.031 0.000 0.965 75 S CB -0.083 63.127 63.200 0.017 0.000 0.785 75 S HN 0.204 nan 8.310 nan 0.000 0.495 76 L N 2.141 123.381 121.223 0.028 0.000 2.627 76 L HA 0.188 4.529 4.340 0.001 0.000 0.232 76 L C 0.544 177.464 176.870 0.083 0.000 1.150 76 L CA -0.317 54.524 54.840 0.002 0.000 0.917 76 L CB -0.414 41.580 42.059 -0.107 0.000 1.104 76 L HN 0.129 nan 8.230 nan 0.000 0.445 77 S N -0.013 115.765 115.700 0.131 0.000 2.580 77 S HA 0.045 4.516 4.470 0.001 0.000 0.261 77 S C 0.783 175.476 174.600 0.156 0.000 1.366 77 S CA 0.530 58.838 58.200 0.180 0.000 0.996 77 S CB 0.278 63.547 63.200 0.115 0.000 0.902 77 S HN 0.597 nan 8.310 nan 0.000 0.566 78 T N -2.570 112.104 114.554 0.200 0.000 3.460 78 T HA 0.025 4.376 4.350 0.001 0.000 0.416 78 T C -0.558 174.255 174.700 0.188 0.000 0.766 78 T CA 0.012 62.221 62.100 0.182 0.000 2.180 78 T CB -2.372 66.566 68.868 0.115 0.000 1.712 78 T HN 1.481 nan 8.240 nan 0.000 0.723 79 A N 1.167 124.160 122.820 0.289 0.000 2.374 79 A HA 0.866 5.187 4.320 0.001 0.000 0.305 79 A C 0.782 178.611 177.584 0.408 0.000 1.053 79 A CA -0.176 52.037 52.037 0.293 0.000 0.726 79 A CB 1.848 20.989 19.000 0.236 0.000 1.229 79 A HN 0.760 nan 8.150 nan 0.000 0.431 80 S N 0.431 116.301 115.700 0.284 0.000 2.470 80 S HA 0.240 4.711 4.470 0.001 0.000 0.222 80 S C 0.705 175.389 174.600 0.140 0.000 1.024 80 S CA 0.785 59.123 58.200 0.231 0.000 0.931 80 S CB -0.092 63.193 63.200 0.141 0.000 0.791 80 S HN 1.545 nan 8.310 nan 0.000 0.513 81 S N -0.028 115.736 115.700 0.107 0.000 2.595 81 S HA 0.673 5.144 4.470 0.001 0.000 0.270 81 S C -2.071 172.559 174.600 0.051 0.000 1.145 81 S CA -1.315 56.800 58.200 -0.142 0.000 0.825 81 S CB 0.738 63.875 63.200 -0.106 0.000 1.107 81 S HN 0.584 nan 8.310 nan 0.000 0.461 82 W N -0.202 121.049 121.300 -0.083 0.000 3.363 82 W HA 0.674 5.335 4.660 0.001 0.000 0.306 82 W C 0.440 176.898 176.519 -0.101 0.000 1.253 82 W CA -0.298 56.960 57.345 -0.145 0.000 1.195 82 W CB 0.464 29.769 29.460 -0.258 0.000 1.366 82 W HN 0.809 nan 8.180 nan 0.000 0.551 83 S N 0.522 116.298 115.700 0.127 0.000 2.395 83 S HA 0.159 4.630 4.470 0.001 0.000 0.225 83 S C 0.167 174.949 174.600 0.303 0.000 1.027 83 S CA 1.478 59.775 58.200 0.162 0.000 0.965 83 S CB -0.585 62.747 63.200 0.220 0.000 0.812 83 S HN 0.911 nan 8.310 nan 0.000 0.482 84 Y N -1.344 119.055 120.300 0.164 0.000 2.725 84 Y HA 0.758 5.309 4.550 0.001 0.000 0.333 84 Y C -1.481 174.427 175.900 0.012 0.000 1.242 84 Y CA -1.909 56.254 58.100 0.105 0.000 1.059 84 Y CB 0.733 39.199 38.460 0.010 0.000 1.306 84 Y HN -0.051 nan 8.280 nan 0.000 0.454 85 I N 2.420 122.986 120.570 -0.007 0.000 2.404 85 I HA 0.545 4.716 4.170 0.001 0.000 0.293 85 I C -1.051 174.952 176.117 -0.190 0.000 0.992 85 I CA -1.317 59.794 61.300 -0.314 0.000 1.149 85 I CB 1.986 39.766 38.000 -0.366 0.000 1.315 85 I HN 0.434 nan 8.210 nan 0.000 0.446 86 V N 5.553 125.265 119.914 -0.337 0.000 2.384 86 V HA 0.362 4.482 4.120 0.001 0.000 0.287 86 V C -0.204 175.620 176.094 -0.449 0.000 1.020 86 V CA -0.565 61.576 62.300 -0.265 0.000 0.850 86 V CB 1.549 33.270 31.823 -0.169 0.000 0.987 86 V HN 0.698 nan 8.190 nan 0.000 0.436 87 E N 2.216 122.223 120.200 -0.322 0.000 2.187 87 E HA 0.497 4.848 4.350 0.001 0.000 0.268 87 E C -0.275 176.176 176.600 -0.248 0.000 0.896 87 E CA -0.559 55.650 56.400 -0.318 0.000 0.766 87 E CB 1.846 31.416 29.700 -0.216 0.000 1.142 87 E HN 0.844 nan 8.360 nan 0.000 0.408 88 T N 1.642 116.051 114.554 -0.243 0.000 2.897 88 T HA 0.362 4.712 4.350 0.001 0.000 0.294 88 T C -2.378 172.272 174.700 -0.083 0.000 1.004 88 T CA -1.809 60.218 62.100 -0.122 0.000 1.106 88 T CB 0.984 69.813 68.868 -0.065 0.000 0.949 88 T HN 0.144 nan 8.240 nan 0.000 0.520 89 P HA 0.119 nan 4.420 nan 0.000 0.269 89 P C 0.285 177.566 177.300 -0.032 0.000 1.211 89 P CA 0.232 63.310 63.100 -0.037 0.000 0.781 89 P CB 0.134 31.819 31.700 -0.024 0.000 0.877 90 S N -1.529 114.155 115.700 -0.026 0.000 3.695 90 S HA -0.120 4.351 4.470 0.001 0.000 0.310 90 S C -0.101 174.481 174.600 -0.030 0.000 1.166 90 S CA 0.628 58.816 58.200 -0.021 0.000 0.882 90 S CB -3.015 60.178 63.200 -0.012 0.000 0.949 90 S HN 0.529 nan 8.310 nan 0.000 0.540 91 S N 1.057 116.731 115.700 -0.043 0.000 2.516 91 S HA 0.500 4.970 4.470 0.001 0.000 0.268 91 S C -0.039 174.540 174.600 -0.035 0.000 1.251 91 S CA -0.876 57.294 58.200 -0.050 0.000 1.153 91 S CB 0.944 64.093 63.200 -0.085 0.000 1.009 91 S HN 0.307 nan 8.310 nan 0.000 0.479 92 D N 1.459 121.845 120.400 -0.023 0.000 2.474 92 D HA 0.054 4.695 4.640 0.001 0.000 0.213 92 D C -0.176 176.117 176.300 -0.012 0.000 1.120 92 D CA -0.004 53.986 54.000 -0.016 0.000 0.836 92 D CB -0.028 40.766 40.800 -0.010 0.000 1.019 92 D HN 0.436 nan 8.370 nan 0.000 0.507 93 N N 1.001 119.694 118.700 -0.011 0.000 2.744 93 N HA 0.268 5.009 4.740 0.001 0.000 0.290 93 N C 0.774 176.282 175.510 -0.003 0.000 1.206 93 N CA -0.293 52.755 53.050 -0.005 0.000 1.119 93 N CB 0.770 39.256 38.487 -0.002 0.000 1.449 93 N HN 0.092 nan 8.380 nan 0.000 0.514 94 G N -0.217 108.578 108.800 -0.009 0.000 3.157 94 G HA2 0.044 4.005 3.960 0.001 0.000 0.206 94 G HA3 0.044 4.005 3.960 0.001 0.000 0.206 94 G C -0.118 174.787 174.900 0.010 0.000 1.903 94 G CA -0.197 44.887 45.100 -0.027 0.000 0.771 94 G HN 0.224 nan 8.290 nan 0.000 0.750 95 T N 1.418 115.960 114.554 -0.021 0.000 2.750 95 T HA 0.229 4.580 4.350 0.001 0.000 0.286 95 T C 1.551 176.335 174.700 0.140 0.000 0.911 95 T CA 0.160 62.301 62.100 0.068 0.000 1.130 95 T CB 0.262 69.159 68.868 0.048 0.000 0.873 95 T HN 0.583 nan 8.240 nan 0.000 0.536 96 c N 2.473 121.171 118.600 0.163 0.000 2.467 96 c HA 0.174 4.745 4.570 0.001 0.000 0.279 96 c C 1.143 175.319 174.090 0.144 0.000 1.347 96 c CA -0.653 55.717 56.329 0.068 0.000 1.748 96 c CB -1.280 41.188 42.510 -0.069 0.000 1.977 96 c HN 0.746 nan 8.230 nan 0.000 0.501 97 Y N 3.387 123.797 120.300 0.184 0.000 2.350 97 Y HA 0.471 5.022 4.550 0.001 0.000 0.340 97 Y C -2.349 173.706 175.900 0.259 0.000 1.006 97 Y CA -2.598 55.643 58.100 0.234 0.000 1.166 97 Y CB 0.562 39.205 38.460 0.305 0.000 1.168 97 Y HN 0.078 nan 8.280 nan 0.000 0.502 98 P HA 0.239 nan 4.420 nan 0.000 0.265 98 P C -0.290 177.171 177.300 0.269 0.000 1.187 98 P CA 0.585 63.766 63.100 0.135 0.000 0.766 98 P CB 0.691 32.380 31.700 -0.019 0.000 0.820 99 G N 0.953 109.878 108.800 0.209 0.000 2.320 99 G HA2 0.312 4.273 3.960 0.001 0.000 0.297 99 G HA3 0.312 4.273 3.960 0.001 0.000 0.297 99 G C -2.126 172.851 174.900 0.127 0.000 1.344 99 G CA -0.585 44.596 45.100 0.135 0.000 0.851 99 G HN 0.446 nan 8.290 nan 0.000 0.567 100 D N -0.666 119.755 120.400 0.034 0.000 2.193 100 D HA 0.581 5.222 4.640 0.001 0.000 0.244 100 D C -1.022 175.306 176.300 0.047 0.000 1.064 100 D CA -0.467 53.558 54.000 0.042 0.000 0.845 100 D CB 1.277 42.071 40.800 -0.009 0.000 1.148 100 D HN 0.233 nan 8.370 nan 0.000 0.464 101 F N 5.376 125.316 119.950 -0.017 0.000 2.334 101 F HA 0.285 4.812 4.527 0.001 0.000 0.365 101 F C 0.086 175.892 175.800 0.011 0.000 1.124 101 F CA -1.097 56.886 58.000 -0.029 0.000 1.166 101 F CB 0.317 39.184 39.000 -0.222 0.000 1.355 101 F HN 0.206 nan 8.300 nan 0.000 0.532 102 I N 5.574 126.175 120.570 0.052 0.000 2.683 102 I HA -0.062 4.108 4.170 0.001 0.000 0.286 102 I C 0.489 176.836 176.117 0.383 0.000 1.175 102 I CA 0.241 61.583 61.300 0.070 0.000 1.429 102 I CB -0.201 37.650 38.000 -0.248 0.000 1.371 102 I HN 0.622 nan 8.210 nan 0.000 0.569 103 D N 4.477 125.080 120.400 0.338 0.000 2.708 103 D HA -0.293 4.348 4.640 0.001 0.000 0.236 103 D C 0.882 177.540 176.300 0.596 0.000 1.146 103 D CA 0.695 54.949 54.000 0.422 0.000 0.662 103 D CB -1.300 39.723 40.800 0.373 0.000 1.059 103 D HN 0.707 nan 8.370 nan 0.000 0.428 104 Y N 0.841 121.316 120.300 0.291 0.000 2.145 104 Y HA -0.175 4.376 4.550 0.001 0.000 0.286 104 Y C 1.992 177.836 175.900 -0.094 0.000 1.145 104 Y CA 2.278 60.365 58.100 -0.021 0.000 1.148 104 Y CB 0.005 38.352 38.460 -0.188 0.000 0.981 104 Y HN 0.005 nan 8.280 nan 0.000 0.507 105 E N 0.202 120.322 120.200 -0.134 0.000 2.110 105 E HA -0.171 4.180 4.350 0.001 0.000 0.193 105 E C 2.100 178.618 176.600 -0.136 0.000 0.988 105 E CA 1.399 57.662 56.400 -0.229 0.000 0.804 105 E CB -0.228 29.429 29.700 -0.071 0.000 0.745 105 E HN 0.429 nan 8.360 nan 0.000 0.458 106 E N 0.113 120.335 120.200 0.036 0.000 2.110 106 E HA -0.154 4.196 4.350 0.001 0.000 0.193 106 E C 2.046 178.667 176.600 0.036 0.000 0.988 106 E CA 0.536 57.011 56.400 0.125 0.000 0.804 106 E CB -0.178 29.711 29.700 0.314 0.000 0.745 106 E HN 0.195 nan 8.360 nan 0.000 0.458 107 L N 1.314 122.466 121.223 -0.118 0.000 2.005 107 L HA -0.144 4.196 4.340 0.001 0.000 0.207 107 L C 2.330 178.966 176.870 -0.390 0.000 1.072 107 L CA 1.651 56.157 54.840 -0.557 0.000 0.744 107 L CB -0.318 41.184 42.059 -0.928 0.000 0.895 107 L HN -0.071 nan 8.230 nan 0.000 0.433 108 R N -0.435 119.802 120.500 -0.438 0.000 2.113 108 R HA -0.277 4.064 4.340 0.001 0.000 0.244 108 R C 2.237 178.422 176.300 -0.192 0.000 1.142 108 R CA 1.859 57.742 56.100 -0.363 0.000 0.953 108 R CB -0.596 29.396 30.300 -0.514 0.000 0.860 108 R HN 0.423 nan 8.270 nan 0.000 0.438 109 E N 0.848 120.957 120.200 -0.153 0.000 2.110 109 E HA -0.185 4.165 4.350 0.001 0.000 0.193 109 E C 1.928 178.511 176.600 -0.029 0.000 0.988 109 E CA 1.506 57.866 56.400 -0.068 0.000 0.804 109 E CB 0.060 29.738 29.700 -0.036 0.000 0.745 109 E HN 0.335 nan 8.360 nan 0.000 0.458 110 Q N -0.709 119.065 119.800 -0.043 0.000 2.172 110 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 110 Q C 1.752 177.761 176.000 0.015 0.000 0.964 110 Q CA 0.700 56.499 55.803 -0.006 0.000 0.855 110 Q CB 0.035 28.766 28.738 -0.012 0.000 0.918 110 Q HN 0.288 nan 8.270 nan 0.000 0.444 111 L N 1.230 122.458 121.223 0.008 0.000 2.341 111 L HA -0.048 4.292 4.340 0.001 0.000 0.214 111 L C 2.501 179.521 176.870 0.249 0.000 1.115 111 L CA 1.327 56.254 54.840 0.143 0.000 0.820 111 L CB -0.977 41.167 42.059 0.141 0.000 0.944 111 L HN 0.201 nan 8.230 nan 0.000 0.452 112 S N -2.160 113.614 115.700 0.123 0.000 2.400 112 S HA -0.161 4.310 4.470 0.001 0.000 0.234 112 S C 1.213 175.966 174.600 0.255 0.000 1.049 112 S CA 1.329 59.616 58.200 0.144 0.000 1.039 112 S CB -0.378 62.855 63.200 0.056 0.000 0.856 112 S HN 0.351 nan 8.310 nan 0.000 0.465 113 S N -0.488 115.279 115.700 0.111 0.000 2.614 113 S HA 0.658 5.129 4.470 0.001 0.000 0.288 113 S C -1.339 173.090 174.600 -0.285 0.000 1.137 113 S CA -0.644 57.520 58.200 -0.060 0.000 0.992 113 S CB 1.840 65.037 63.200 -0.004 0.000 1.026 113 S HN 0.282 nan 8.310 nan 0.000 0.486 114 V N 4.080 123.551 119.914 -0.739 0.000 2.588 114 V HA 0.497 4.618 4.120 0.001 0.000 0.304 114 V C 0.907 176.698 176.094 -0.506 0.000 1.042 114 V CA -0.268 61.623 62.300 -0.682 0.000 0.877 114 V CB 2.032 33.170 31.823 -1.142 0.000 0.996 114 V HN 0.955 nan 8.190 nan 0.000 0.425 115 S N 3.176 118.731 115.700 -0.243 0.000 2.356 115 S HA 0.073 4.544 4.470 0.001 0.000 0.219 115 S C 0.763 175.303 174.600 -0.100 0.000 1.036 115 S CA 1.016 59.131 58.200 -0.142 0.000 0.965 115 S CB 0.169 63.327 63.200 -0.070 0.000 0.864 115 S HN 1.019 nan 8.310 nan 0.000 0.471 116 S N -0.261 115.409 115.700 -0.049 0.000 2.538 116 S HA 0.713 5.183 4.470 0.001 0.000 0.288 116 S C -1.234 173.434 174.600 0.113 0.000 1.108 116 S CA -0.700 57.515 58.200 0.025 0.000 0.971 116 S CB 1.553 64.772 63.200 0.032 0.000 1.041 116 S HN 0.282 nan 8.310 nan 0.000 0.483 117 F N 2.254 122.208 119.950 0.006 0.000 2.831 117 F HA 0.484 5.012 4.527 0.001 0.000 0.346 117 F C -0.772 175.166 175.800 0.230 0.000 1.224 117 F CA -0.363 57.706 58.000 0.114 0.000 1.048 117 F CB 1.361 40.414 39.000 0.088 0.000 1.339 117 F HN 0.918 nan 8.300 nan 0.000 0.514 118 E N 5.068 125.277 120.200 0.016 0.000 2.256 118 E HA 0.492 4.843 4.350 0.001 0.000 0.267 118 E C -1.358 175.286 176.600 0.073 0.000 0.892 118 E CA -1.146 55.327 56.400 0.121 0.000 0.775 118 E CB 1.954 31.727 29.700 0.121 0.000 1.207 118 E HN 0.485 nan 8.360 nan 0.000 0.420 119 R N 3.943 124.521 120.500 0.130 0.000 2.288 119 R HA 0.326 4.666 4.340 0.001 0.000 0.326 119 R C -1.604 174.716 176.300 0.033 0.000 0.959 119 R CA -0.578 55.470 56.100 -0.086 0.000 0.834 119 R CB 0.245 30.530 30.300 -0.025 0.000 1.157 119 R HN 0.688 nan 8.270 nan 0.000 0.470 120 F N 0.302 120.164 119.950 -0.147 0.000 2.561 120 F HA 0.491 5.019 4.527 0.001 0.000 0.321 120 F C -0.260 175.464 175.800 -0.127 0.000 1.065 120 F CA -1.293 56.671 58.000 -0.059 0.000 0.934 120 F CB 1.148 40.080 39.000 -0.114 0.000 1.215 120 F HN 0.394 nan 8.300 nan 0.000 0.471 121 E N 3.400 123.508 120.200 -0.153 0.000 2.029 121 E HA 0.114 4.464 4.350 0.001 0.000 0.276 121 E C 0.782 177.135 176.600 -0.412 0.000 1.163 121 E CA -0.170 55.866 56.400 -0.605 0.000 0.909 121 E CB 0.686 30.043 29.700 -0.571 0.000 1.046 121 E HN 0.892 nan 8.360 nan 0.000 0.406 122 I N 4.540 124.683 120.570 -0.711 0.000 2.286 122 I HA -0.063 4.108 4.170 0.001 0.000 0.245 122 I C -0.207 175.421 176.117 -0.814 0.000 1.104 122 I CA 0.875 61.677 61.300 -0.831 0.000 1.397 122 I CB 0.338 37.598 38.000 -1.234 0.000 1.072 122 I HN 0.385 nan 8.210 nan 0.000 0.417 123 F N 2.237 122.031 119.950 -0.260 0.000 2.532 123 F HA 0.438 4.966 4.527 0.001 0.000 0.365 123 F C -2.366 173.310 175.800 -0.207 0.000 1.112 123 F CA -2.399 55.479 58.000 -0.204 0.000 1.082 123 F CB 0.679 39.632 39.000 -0.078 0.000 1.319 123 F HN -0.139 nan 8.300 nan 0.000 0.457 124 P HA -0.042 nan 4.420 nan 0.000 0.262 124 P C 0.719 177.988 177.300 -0.052 0.000 1.182 124 P CA 0.070 63.113 63.100 -0.095 0.000 0.761 124 P CB 0.946 32.593 31.700 -0.087 0.000 0.795 125 K N 2.155 122.568 120.400 0.023 0.000 2.147 125 K HA -0.114 4.206 4.320 0.001 0.000 0.205 125 K C 0.968 177.621 176.600 0.089 0.000 1.049 125 K CA 1.731 58.100 56.287 0.138 0.000 0.936 125 K CB -0.173 32.408 32.500 0.135 0.000 0.722 125 K HN 0.520 nan 8.250 nan 0.000 0.446 126 T N -2.301 112.260 114.554 0.012 0.000 3.145 126 T HA 0.111 4.461 4.350 0.001 0.000 0.255 126 T C 0.980 175.656 174.700 -0.039 0.000 1.039 126 T CA 0.200 62.303 62.100 0.005 0.000 0.928 126 T CB 0.520 69.393 68.868 0.009 0.000 1.029 126 T HN 0.195 nan 8.240 nan 0.000 0.554 127 S N -0.836 114.800 115.700 -0.106 0.000 2.661 127 S HA 0.214 4.685 4.470 0.001 0.000 0.275 127 S C 1.502 175.951 174.600 -0.252 0.000 1.075 127 S CA -0.196 57.925 58.200 -0.131 0.000 1.251 127 S CB 0.001 63.142 63.200 -0.098 0.000 1.167 127 S HN 0.254 nan 8.310 nan 0.000 0.648 128 S N 0.628 116.037 115.700 -0.484 0.000 2.470 128 S HA 0.242 4.713 4.470 0.001 0.000 0.222 128 S C -0.367 173.593 174.600 -1.066 0.000 1.024 128 S CA -0.151 57.460 58.200 -0.982 0.000 0.931 128 S CB -0.259 62.029 63.200 -1.519 0.000 0.791 128 S HN 0.766 nan 8.310 nan 0.000 0.513 129 W N 1.893 123.167 121.300 -0.043 0.000 2.148 129 W HA 0.426 5.086 4.660 0.001 0.000 0.288 129 W C -2.627 173.897 176.519 0.008 0.000 0.920 129 W CA -1.706 55.626 57.345 -0.022 0.000 1.904 129 W CB 0.440 29.865 29.460 -0.057 0.000 2.083 129 W HN 0.059 nan 8.180 nan 0.000 0.398 130 P HA 0.010 nan 4.420 nan 0.000 0.245 130 P C 0.764 178.076 177.300 0.019 0.000 1.203 130 P CA 0.993 64.125 63.100 0.053 0.000 0.792 130 P CB 0.524 32.228 31.700 0.006 0.000 0.997 131 N N -1.145 117.568 118.700 0.021 0.000 2.187 131 N HA 0.068 4.808 4.740 0.001 0.000 0.212 131 N C -0.110 175.050 175.510 -0.582 0.000 1.152 131 N CA 0.167 53.072 53.050 -0.242 0.000 0.872 131 N CB 0.186 38.498 38.487 -0.293 0.000 1.025 131 N HN 0.308 nan 8.380 nan 0.000 0.514 132 H N -0.868 118.153 119.070 -0.081 0.000 2.961 132 H HA 0.169 4.726 4.556 0.001 0.000 0.371 132 H C -1.153 174.121 175.328 -0.089 0.000 1.190 132 H CA -0.667 55.277 56.048 -0.172 0.000 1.138 132 H CB 2.144 31.723 29.762 -0.306 0.000 1.816 132 H HN -0.072 nan 8.280 nan 0.000 0.551 133 D N 1.517 121.915 120.400 -0.004 0.000 2.325 133 D HA 0.037 4.678 4.640 0.001 0.000 0.251 133 D C 0.370 176.648 176.300 -0.038 0.000 1.196 133 D CA -0.023 53.962 54.000 -0.025 0.000 0.866 133 D CB 0.853 41.613 40.800 -0.066 0.000 1.101 133 D HN 0.562 nan 8.370 nan 0.000 0.476 134 S N 2.597 118.300 115.700 0.004 0.000 2.561 134 S HA 0.215 4.686 4.470 0.001 0.000 0.245 134 S C 0.477 175.080 174.600 0.004 0.000 1.001 134 S CA -0.605 57.598 58.200 0.005 0.000 1.002 134 S CB 0.078 63.352 63.200 0.123 0.000 0.805 134 S HN 0.395 nan 8.310 nan 0.000 0.458 135 N N 1.333 120.013 118.700 -0.034 0.000 2.325 135 N HA 0.165 4.906 4.740 0.001 0.000 0.220 135 N C 0.781 176.245 175.510 -0.076 0.000 1.176 135 N CA 0.064 53.097 53.050 -0.029 0.000 0.861 135 N CB 0.227 38.706 38.487 -0.013 0.000 1.230 135 N HN 0.320 nan 8.380 nan 0.000 0.479 136 K N 1.090 121.409 120.400 -0.136 0.000 2.444 136 K HA 0.171 4.492 4.320 0.001 0.000 0.193 136 K C 0.775 177.180 176.600 -0.326 0.000 1.024 136 K CA -0.010 56.157 56.287 -0.200 0.000 1.077 136 K CB 0.305 32.676 32.500 -0.215 0.000 0.833 136 K HN 0.009 nan 8.250 nan 0.000 0.517 137 G N 2.523 111.128 108.800 -0.325 0.000 3.213 137 G HA2 0.271 4.232 3.960 0.001 0.000 0.263 137 G HA3 0.271 4.232 3.960 0.001 0.000 0.263 137 G C 0.169 174.882 174.900 -0.313 0.000 0.829 137 G CA -0.216 44.591 45.100 -0.487 0.000 1.983 137 G HN 0.067 nan 8.290 nan 0.000 0.616 138 V N -1.394 118.382 119.914 -0.230 0.000 3.155 138 V HA 1.003 5.124 4.120 0.001 0.000 0.313 138 V C -0.389 175.754 176.094 0.082 0.000 1.162 138 V CA -0.768 61.539 62.300 0.011 0.000 1.048 138 V CB 1.934 33.780 31.823 0.037 0.000 1.092 138 V HN 0.347 nan 8.190 nan 0.000 0.447 139 T N -0.526 114.158 114.554 0.216 0.000 2.885 139 T HA 0.645 4.996 4.350 0.001 0.000 0.322 139 T C 0.569 175.383 174.700 0.190 0.000 1.387 139 T CA 0.286 62.541 62.100 0.259 0.000 1.041 139 T CB 1.619 70.799 68.868 0.521 0.000 1.287 139 T HN 1.778 nan 8.240 nan 0.000 0.491 140 A N 1.703 124.609 122.820 0.144 0.000 2.172 140 A HA 0.411 4.732 4.320 0.001 0.000 0.216 140 A C 2.243 179.881 177.584 0.089 0.000 1.154 140 A CA 1.687 53.781 52.037 0.095 0.000 0.701 140 A CB -0.808 18.232 19.000 0.066 0.000 0.789 140 A HN 1.150 nan 8.150 nan 0.000 0.465 141 A N -1.517 121.378 122.820 0.125 0.000 2.016 141 A HA 0.055 4.376 4.320 0.001 0.000 0.217 141 A C 1.140 178.764 177.584 0.068 0.000 1.162 141 A CA 1.079 53.164 52.037 0.080 0.000 0.662 141 A CB -0.491 18.544 19.000 0.058 0.000 0.812 141 A HN 0.520 nan 8.150 nan 0.000 0.450 142 c N 1.887 120.540 118.600 0.089 0.000 2.364 142 c HA 0.412 4.982 4.570 0.001 0.000 0.405 142 c C -2.573 171.533 174.090 0.026 0.000 1.122 142 c CA -1.732 54.583 56.329 -0.024 0.000 1.601 142 c CB -0.581 41.819 42.510 -0.182 0.000 1.601 142 c HN 0.367 nan 8.230 nan 0.000 0.509 143 P HA 0.192 nan 4.420 nan 0.000 0.278 143 P C -0.616 176.773 177.300 0.148 0.000 1.238 143 P CA 0.439 63.590 63.100 0.084 0.000 0.794 143 P CB 0.525 32.263 31.700 0.063 0.000 0.955 144 H N 1.724 120.803 119.070 0.015 0.000 3.275 144 H HA 0.369 4.926 4.556 0.001 0.000 0.326 144 H C 0.006 175.343 175.328 0.015 0.000 1.096 144 H CA -0.137 55.919 56.048 0.013 0.000 1.579 144 H CB 0.713 30.485 29.762 0.017 0.000 1.834 144 H HN 0.626 nan 8.280 nan 0.000 0.510 145 A N 2.854 125.624 122.820 -0.083 0.000 2.861 145 A HA -0.249 4.071 4.320 0.001 0.000 0.261 145 A C 1.649 179.211 177.584 -0.037 0.000 1.351 145 A CA 1.783 53.756 52.037 -0.107 0.000 0.904 145 A CB -1.928 16.948 19.000 -0.206 0.000 1.076 145 A HN 1.746 nan 8.150 nan 0.000 0.729 146 G N -2.325 106.478 108.800 0.005 0.000 2.424 146 G HA2 0.289 4.250 3.960 0.001 0.000 0.207 146 G HA3 0.289 4.250 3.960 0.001 0.000 0.207 146 G C 1.069 175.987 174.900 0.031 0.000 1.061 146 G CA 1.053 46.162 45.100 0.015 0.000 0.657 146 G HN 2.381 nan 8.290 nan 0.000 0.508 147 A N 1.130 123.971 122.820 0.035 0.000 2.483 147 A HA 0.542 4.862 4.320 0.001 0.000 0.238 147 A C 0.530 178.158 177.584 0.074 0.000 1.070 147 A CA 0.639 52.705 52.037 0.048 0.000 0.770 147 A CB 0.135 19.164 19.000 0.048 0.000 1.008 147 A HN 0.482 nan 8.150 nan 0.000 0.497 148 K N 1.847 122.287 120.400 0.066 0.000 2.349 148 K HA 0.303 4.623 4.320 0.001 0.000 0.289 148 K C 0.196 176.859 176.600 0.104 0.000 1.064 148 K CA 0.067 56.404 56.287 0.083 0.000 0.947 148 K CB 0.767 33.306 32.500 0.065 0.000 1.007 148 K HN 0.626 nan 8.250 nan 0.000 0.478 149 S N 2.607 118.385 115.700 0.131 0.000 2.894 149 S HA 0.725 5.196 4.470 0.001 0.000 0.298 149 S C -1.427 173.319 174.600 0.242 0.000 1.054 149 S CA -0.651 57.640 58.200 0.151 0.000 0.903 149 S CB 0.577 63.846 63.200 0.115 0.000 1.356 149 S HN 0.463 nan 8.310 nan 0.000 0.626 150 F N -0.645 119.289 119.950 -0.028 0.000 2.877 150 F HA 0.501 5.029 4.527 0.001 0.000 0.319 150 F C -1.857 173.871 175.800 -0.121 0.000 1.174 150 F CA -1.233 56.718 58.000 -0.082 0.000 0.903 150 F CB 0.326 39.378 39.000 0.087 0.000 1.357 150 F HN 0.617 nan 8.300 nan 0.000 0.472 151 Y N 3.287 123.106 120.300 -0.802 0.000 2.610 151 Y HA 0.159 4.710 4.550 0.001 0.000 0.332 151 Y C 1.458 177.292 175.900 -0.112 0.000 1.201 151 Y CA -0.091 57.719 58.100 -0.483 0.000 1.465 151 Y CB 0.329 38.392 38.460 -0.662 0.000 1.283 151 Y HN 0.308 nan 8.280 nan 0.000 0.563 152 K N 1.454 121.906 120.400 0.086 0.000 2.103 152 K HA -0.084 4.237 4.320 0.001 0.000 0.204 152 K C 0.760 177.474 176.600 0.191 0.000 1.052 152 K CA 0.960 57.315 56.287 0.113 0.000 0.945 152 K CB -0.115 32.393 32.500 0.012 0.000 0.722 152 K HN 0.646 nan 8.250 nan 0.000 0.443 153 N N 0.481 119.264 118.700 0.138 0.000 2.461 153 N HA 0.071 4.811 4.740 0.001 0.000 0.188 153 N C 0.122 175.737 175.510 0.176 0.000 1.134 153 N CA 0.319 53.475 53.050 0.177 0.000 0.878 153 N CB 0.303 38.834 38.487 0.074 0.000 0.972 153 N HN 0.122 nan 8.380 nan 0.000 0.456 154 L N 0.166 121.519 121.223 0.217 0.000 2.371 154 L HA 0.565 4.906 4.340 0.001 0.000 0.262 154 L C -0.644 176.478 176.870 0.421 0.000 1.006 154 L CA -0.737 54.264 54.840 0.268 0.000 0.818 154 L CB 2.606 44.812 42.059 0.246 0.000 1.354 154 L HN -0.234 nan 8.230 nan 0.000 0.415 155 I N 0.829 121.576 120.570 0.296 0.000 2.418 155 I HA 0.183 4.354 4.170 0.001 0.000 0.287 155 I C -1.163 175.016 176.117 0.102 0.000 1.008 155 I CA -0.308 61.117 61.300 0.208 0.000 1.104 155 I CB 1.957 40.002 38.000 0.075 0.000 1.264 155 I HN 0.573 nan 8.210 nan 0.000 0.438 156 W N 8.854 129.982 121.300 -0.288 0.000 2.430 156 W HA 0.345 5.005 4.660 0.001 0.000 0.380 156 W C -0.717 175.624 176.519 -0.297 0.000 1.045 156 W CA -1.055 56.029 57.345 -0.435 0.000 1.547 156 W CB 0.023 28.926 29.460 -0.928 0.000 1.554 156 W HN 0.341 nan 8.180 nan 0.000 0.378 157 L N 7.048 128.310 121.223 0.065 0.000 2.455 157 L HA 0.160 4.501 4.340 0.001 0.000 0.272 157 L C 0.728 177.666 176.870 0.113 0.000 1.174 157 L CA -0.264 54.533 54.840 -0.071 0.000 0.869 157 L CB 0.133 42.005 42.059 -0.312 0.000 1.130 157 L HN 0.179 nan 8.230 nan 0.000 0.474 158 V N 0.882 120.782 119.914 -0.023 0.000 3.158 158 V HA 0.521 4.642 4.120 0.001 0.000 0.315 158 V C -0.357 175.795 176.094 0.098 0.000 1.148 158 V CA -1.347 60.953 62.300 0.001 0.000 1.042 158 V CB 1.759 33.388 31.823 -0.325 0.000 1.101 158 V HN 0.785 nan 8.190 nan 0.000 0.448 159 K N 1.060 121.550 120.400 0.150 0.000 2.436 159 K HA 0.212 4.533 4.320 0.001 0.000 0.275 159 K C -0.054 176.536 176.600 -0.017 0.000 0.999 159 K CA -0.197 56.176 56.287 0.144 0.000 0.980 159 K CB 0.471 33.067 32.500 0.160 0.000 0.919 159 K HN 0.871 nan 8.250 nan 0.000 0.484 160 K N 2.777 123.136 120.400 -0.068 0.000 2.228 160 K HA 0.162 4.483 4.320 0.001 0.000 0.284 160 K C 0.775 177.339 176.600 -0.061 0.000 1.088 160 K CA 0.217 56.455 56.287 -0.082 0.000 0.941 160 K CB 0.166 32.593 32.500 -0.122 0.000 1.158 160 K HN 0.879 nan 8.250 nan 0.000 0.438 161 G N 3.656 112.422 108.800 -0.056 0.000 4.300 161 G HA2 -0.433 3.528 3.960 0.001 0.000 0.222 161 G HA3 -0.433 3.528 3.960 0.001 0.000 0.222 161 G C 0.847 175.723 174.900 -0.039 0.000 1.344 161 G CA 0.614 45.685 45.100 -0.047 0.000 1.014 161 G HN 0.706 nan 8.290 nan 0.000 0.641 162 N N -0.192 118.491 118.700 -0.029 0.000 1.997 162 N HA 0.208 4.948 4.740 0.001 0.000 0.225 162 N C -0.358 175.157 175.510 0.009 0.000 1.383 162 N CA 0.940 53.983 53.050 -0.012 0.000 0.770 162 N CB 0.811 39.290 38.487 -0.013 0.000 1.178 162 N HN 0.514 nan 8.380 nan 0.000 0.515 163 S N -0.394 115.309 115.700 0.006 0.000 2.599 163 S HA 0.581 5.052 4.470 0.001 0.000 0.294 163 S C -1.732 172.916 174.600 0.080 0.000 1.094 163 S CA -0.331 57.883 58.200 0.024 0.000 0.931 163 S CB 1.406 64.586 63.200 -0.033 0.000 1.093 163 S HN 0.239 nan 8.310 nan 0.000 0.488 164 Y N 2.655 122.947 120.300 -0.013 0.000 2.441 164 Y HA 0.353 4.904 4.550 0.001 0.000 0.345 164 Y C -2.719 173.213 175.900 0.054 0.000 1.129 164 Y CA -1.512 56.612 58.100 0.040 0.000 1.333 164 Y CB 1.087 39.634 38.460 0.145 0.000 1.104 164 Y HN 0.494 nan 8.280 nan 0.000 0.551 165 P HA 0.108 nan 4.420 nan 0.000 0.277 165 P C -1.007 176.454 177.300 0.269 0.000 1.240 165 P CA -0.562 62.606 63.100 0.113 0.000 0.798 165 P CB 0.815 32.493 31.700 -0.036 0.000 0.979 166 K N 3.041 123.563 120.400 0.205 0.000 2.437 166 K HA 0.003 4.324 4.320 0.001 0.000 0.277 166 K C -0.284 176.429 176.600 0.187 0.000 1.073 166 K CA -0.130 56.261 56.287 0.175 0.000 1.105 166 K CB -0.521 32.051 32.500 0.120 0.000 0.881 166 K HN 0.323 nan 8.250 nan 0.000 0.475 167 L N 1.621 122.946 121.223 0.170 0.000 2.379 167 L HA 0.520 4.861 4.340 0.001 0.000 0.269 167 L C -0.199 176.739 176.870 0.113 0.000 1.084 167 L CA -0.133 54.790 54.840 0.139 0.000 0.802 167 L CB 1.823 43.838 42.059 -0.074 0.000 1.175 167 L HN 0.483 nan 8.230 nan 0.000 0.448 168 S N 1.107 116.884 115.700 0.129 0.000 2.413 168 S HA 0.424 4.894 4.470 0.001 0.000 0.170 168 S C -0.710 173.952 174.600 0.104 0.000 1.294 168 S CA -0.680 57.594 58.200 0.123 0.000 1.201 168 S CB -0.189 63.077 63.200 0.109 0.000 1.328 168 S HN 0.643 nan 8.310 nan 0.000 0.418 169 K N 1.909 122.374 120.400 0.108 0.000 2.118 169 K HA 0.711 5.032 4.320 0.001 0.000 0.254 169 K C -0.583 176.126 176.600 0.181 0.000 0.961 169 K CA -0.421 55.875 56.287 0.015 0.000 0.876 169 K CB 1.739 34.041 32.500 -0.329 0.000 1.077 169 K HN 0.648 nan 8.250 nan 0.000 0.440 170 S N 1.290 117.150 115.700 0.267 0.000 2.603 170 S HA 0.319 4.789 4.470 0.001 0.000 0.274 170 S C -1.300 173.568 174.600 0.446 0.000 1.168 170 S CA -0.981 57.447 58.200 0.381 0.000 0.963 170 S CB 0.674 64.004 63.200 0.216 0.000 1.078 170 S HN 0.548 nan 8.310 nan 0.000 0.477 171 Y N 3.453 123.990 120.300 0.395 0.000 2.420 171 Y HA 0.790 5.341 4.550 0.001 0.000 0.334 171 Y C -0.851 175.120 175.900 0.119 0.000 1.094 171 Y CA -1.212 57.001 58.100 0.188 0.000 1.126 171 Y CB 1.183 39.617 38.460 -0.043 0.000 1.217 171 Y HN 0.891 nan 8.280 nan 0.000 0.462 172 I N 5.588 125.647 120.570 -0.852 0.000 2.433 172 I HA 0.326 4.496 4.170 0.001 0.000 0.292 172 I C -0.922 174.571 176.117 -1.041 0.000 1.001 172 I CA -0.683 60.215 61.300 -0.670 0.000 1.119 172 I CB 1.032 38.847 38.000 -0.309 0.000 1.289 172 I HN 0.770 nan 8.210 nan 0.000 0.438 173 N N 6.369 124.773 118.700 -0.494 0.000 2.400 173 N HA -0.018 4.723 4.740 0.001 0.000 0.278 173 N C 0.387 175.808 175.510 -0.149 0.000 1.247 173 N CA 0.153 53.092 53.050 -0.184 0.000 0.970 173 N CB 0.270 38.794 38.487 0.062 0.000 1.312 173 N HN 0.656 nan 8.380 nan 0.000 0.488 174 D N 1.436 121.738 120.400 -0.164 0.000 2.339 174 D HA -0.034 4.606 4.640 0.001 0.000 0.217 174 D C -0.063 176.186 176.300 -0.084 0.000 1.050 174 D CA 0.063 53.992 54.000 -0.117 0.000 0.856 174 D CB 0.464 41.190 40.800 -0.122 0.000 0.922 174 D HN 0.218 nan 8.370 nan 0.000 0.518 175 K N 0.683 121.041 120.400 -0.070 0.000 2.132 175 K HA 0.286 4.607 4.320 0.001 0.000 0.240 175 K C 1.233 177.816 176.600 -0.030 0.000 1.036 175 K CA -0.125 56.119 56.287 -0.071 0.000 0.888 175 K CB 0.621 33.076 32.500 -0.075 0.000 1.071 175 K HN 0.087 nan 8.250 nan 0.000 0.502 176 G N 0.522 109.309 108.800 -0.022 0.000 3.434 176 G HA2 0.052 4.013 3.960 0.001 0.000 0.258 176 G HA3 0.052 4.013 3.960 0.001 0.000 0.258 176 G C -0.090 174.817 174.900 0.012 0.000 1.128 176 G CA -0.143 44.954 45.100 -0.005 0.000 0.792 176 G HN 0.502 nan 8.290 nan 0.000 0.539 177 K N -0.340 120.074 120.400 0.024 0.000 2.536 177 K HA 0.498 4.819 4.320 0.001 0.000 0.269 177 K C -1.005 175.641 176.600 0.077 0.000 0.965 177 K CA -0.943 55.371 56.287 0.045 0.000 0.860 177 K CB 1.778 34.302 32.500 0.039 0.000 1.423 177 K HN -0.008 nan 8.250 nan 0.000 0.438 178 E N 0.598 120.856 120.200 0.095 0.000 2.438 178 E HA 0.129 4.480 4.350 0.001 0.000 0.261 178 E C -0.728 175.973 176.600 0.167 0.000 1.103 178 E CA -0.309 56.171 56.400 0.134 0.000 0.959 178 E CB 0.930 30.716 29.700 0.143 0.000 0.958 178 E HN 0.234 nan 8.360 nan 0.000 0.447 179 V N 3.145 123.189 119.914 0.217 0.000 2.444 179 V HA 0.135 4.256 4.120 0.001 0.000 0.294 179 V C -0.720 175.529 176.094 0.258 0.000 1.022 179 V CA -0.782 61.675 62.300 0.261 0.000 0.850 179 V CB 1.427 33.465 31.823 0.358 0.000 0.992 179 V HN 0.442 nan 8.190 nan 0.000 0.426 180 L N 7.634 129.010 121.223 0.254 0.000 2.325 180 L HA 0.470 4.810 4.340 0.001 0.000 0.284 180 L C -0.314 176.735 176.870 0.299 0.000 1.089 180 L CA 0.630 55.650 54.840 0.300 0.000 0.836 180 L CB 0.893 43.109 42.059 0.263 0.000 1.184 180 L HN 0.455 nan 8.230 nan 0.000 0.444 181 V N 6.774 126.895 119.914 0.344 0.000 2.398 181 V HA 0.456 4.576 4.120 0.001 0.000 0.286 181 V C -0.002 176.388 176.094 0.493 0.000 1.026 181 V CA -0.554 61.959 62.300 0.355 0.000 0.868 181 V CB 1.427 33.490 31.823 0.400 0.000 0.982 181 V HN 0.578 nan 8.190 nan 0.000 0.443 182 L N 5.079 126.537 121.223 0.392 0.000 2.334 182 L HA 0.817 5.157 4.340 0.001 0.000 0.276 182 L C -0.532 176.577 176.870 0.398 0.000 1.014 182 L CA -0.057 54.962 54.840 0.299 0.000 0.815 182 L CB 1.764 43.911 42.059 0.146 0.000 1.268 182 L HN 0.884 nan 8.230 nan 0.000 0.428 183 W N 1.107 122.483 121.300 0.126 0.000 3.025 183 W HA 0.885 5.546 4.660 0.001 0.000 0.343 183 W C -0.822 175.705 176.519 0.013 0.000 1.246 183 W CA -1.222 56.166 57.345 0.072 0.000 1.178 183 W CB 1.197 30.774 29.460 0.195 0.000 1.463 183 W HN 0.627 nan 8.180 nan 0.000 0.578 184 G N 1.443 110.306 108.800 0.104 0.000 2.571 184 G HA2 0.689 4.650 3.960 0.001 0.000 0.304 184 G HA3 0.689 4.650 3.960 0.001 0.000 0.304 184 G C -2.028 172.787 174.900 -0.140 0.000 1.314 184 G CA -1.048 43.962 45.100 -0.149 0.000 0.975 184 G HN 0.463 nan 8.290 nan 0.000 0.485 185 I N 2.176 122.591 120.570 -0.259 0.000 2.382 185 I HA 0.243 4.413 4.170 0.001 0.000 0.285 185 I C -0.059 175.777 176.117 -0.467 0.000 1.007 185 I CA -0.816 60.273 61.300 -0.350 0.000 1.142 185 I CB 1.158 38.926 38.000 -0.386 0.000 1.289 185 I HN 0.563 nan 8.210 nan 0.000 0.453 186 H N 6.977 125.721 119.070 -0.543 0.000 2.580 186 H HA 0.273 4.829 4.556 0.001 0.000 0.322 186 H C -0.890 174.179 175.328 -0.431 0.000 1.082 186 H CA -0.221 55.545 56.048 -0.469 0.000 1.383 186 H CB 0.775 30.307 29.762 -0.383 0.000 1.450 186 H HN 0.482 nan 8.280 nan 0.000 0.505 187 H N 6.579 125.294 119.070 -0.591 0.000 2.691 187 H HA 0.215 4.772 4.556 0.001 0.000 0.281 187 H C -2.362 172.670 175.328 -0.494 0.000 1.121 187 H CA -1.832 53.982 56.048 -0.390 0.000 1.254 187 H CB 1.160 30.827 29.762 -0.159 0.000 1.390 187 H HN 0.527 nan 8.280 nan 0.000 0.491 188 P HA -0.079 nan 4.420 nan 0.000 0.269 188 P C 1.081 178.430 177.300 0.080 0.000 1.217 188 P CA 0.161 63.267 63.100 0.008 0.000 0.783 188 P CB 0.962 32.785 31.700 0.205 0.000 0.898 189 S N -0.754 115.027 115.700 0.135 0.000 2.406 189 S HA 0.018 4.489 4.470 0.001 0.000 0.224 189 S C 0.872 175.521 174.600 0.082 0.000 1.030 189 S CA 1.036 59.297 58.200 0.102 0.000 0.958 189 S CB -0.585 62.681 63.200 0.110 0.000 0.811 189 S HN 0.645 nan 8.310 nan 0.000 0.489 190 T N 0.261 114.868 114.554 0.089 0.000 2.906 190 T HA 0.496 4.847 4.350 0.001 0.000 0.295 190 T C 0.969 175.712 174.700 0.073 0.000 1.075 190 T CA -0.029 62.113 62.100 0.069 0.000 1.005 190 T CB 1.760 70.663 68.868 0.058 0.000 1.136 190 T HN 0.206 nan 8.240 nan 0.000 0.498 191 S N 1.854 117.590 115.700 0.059 0.000 2.442 191 S HA 0.003 4.473 4.470 0.001 0.000 0.236 191 S C 2.274 176.905 174.600 0.051 0.000 1.007 191 S CA 0.919 59.154 58.200 0.058 0.000 0.965 191 S CB -0.797 62.431 63.200 0.047 0.000 0.773 191 S HN 0.980 nan 8.310 nan 0.000 0.504 192 A N 1.979 124.825 122.820 0.043 0.000 1.897 192 A HA -0.013 4.308 4.320 0.001 0.000 0.215 192 A C 1.894 179.495 177.584 0.028 0.000 1.181 192 A CA 1.478 53.533 52.037 0.030 0.000 0.620 192 A CB -0.863 18.152 19.000 0.025 0.000 0.821 192 A HN 0.468 nan 8.150 nan 0.000 0.443 193 D N -1.125 119.304 120.400 0.048 0.000 2.178 193 D HA -0.111 4.530 4.640 0.001 0.000 0.202 193 D C 2.079 178.409 176.300 0.049 0.000 0.974 193 D CA 1.414 55.446 54.000 0.053 0.000 0.841 193 D CB -0.093 40.775 40.800 0.113 0.000 0.953 193 D HN 0.543 nan 8.370 nan 0.000 0.478 194 Q N 0.917 120.772 119.800 0.091 0.000 1.993 194 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 194 Q C 2.002 178.050 176.000 0.079 0.000 0.984 194 Q CA 1.962 57.851 55.803 0.143 0.000 0.837 194 Q CB -0.363 28.460 28.738 0.142 0.000 0.902 194 Q HN 0.467 nan 8.270 nan 0.000 0.423 195 Q N -0.858 118.969 119.800 0.045 0.000 2.297 195 Q HA -0.059 4.282 4.340 0.001 0.000 0.204 195 Q C 2.101 178.084 176.000 -0.028 0.000 0.962 195 Q CA 1.446 57.262 55.803 0.023 0.000 0.879 195 Q CB -0.378 28.375 28.738 0.025 0.000 0.947 195 Q HN 0.307 nan 8.270 nan 0.000 0.462 196 S N 0.399 116.066 115.700 -0.056 0.000 2.402 196 S HA -0.024 4.447 4.470 0.001 0.000 0.229 196 S C 1.746 176.228 174.600 -0.197 0.000 1.021 196 S CA 0.658 58.799 58.200 -0.097 0.000 0.974 196 S CB -0.020 63.131 63.200 -0.081 0.000 0.800 196 S HN 0.460 nan 8.310 nan 0.000 0.484 197 L N -1.317 119.705 121.223 -0.336 0.000 2.221 197 L HA 0.216 4.556 4.340 0.001 0.000 0.202 197 L C 1.093 177.537 176.870 -0.710 0.000 1.074 197 L CA 0.707 55.119 54.840 -0.714 0.000 0.795 197 L CB -0.008 41.334 42.059 -1.195 0.000 0.960 197 L HN 0.389 nan 8.230 nan 0.000 0.458 198 Y N -2.702 117.592 120.300 -0.011 0.000 2.563 198 Y HA 0.233 4.784 4.550 0.001 0.000 0.250 198 Y C 0.441 176.320 175.900 -0.034 0.000 1.126 198 Y CA -0.791 57.264 58.100 -0.075 0.000 1.231 198 Y CB 0.311 38.544 38.460 -0.377 0.000 1.288 198 Y HN -0.059 nan 8.280 nan 0.000 0.537 199 Q N 2.328 122.175 119.800 0.079 0.000 2.406 199 Q HA -0.230 4.110 4.340 0.001 0.000 0.339 199 Q C -1.385 174.660 176.000 0.076 0.000 1.337 199 Q CA 0.961 56.805 55.803 0.068 0.000 0.985 199 Q CB -1.305 27.473 28.738 0.065 0.000 1.216 199 Q HN 0.593 nan 8.270 nan 0.000 0.415 200 N N -2.105 116.634 118.700 0.064 0.000 2.446 200 N HA 0.405 5.145 4.740 0.001 0.000 0.272 200 N C -0.045 175.494 175.510 0.049 0.000 1.127 200 N CA 0.211 53.290 53.050 0.047 0.000 0.896 200 N CB 1.262 39.766 38.487 0.029 0.000 1.658 200 N HN 0.043 nan 8.380 nan 0.000 0.483 201 A N 0.239 123.088 122.820 0.047 0.000 1.924 201 A HA 0.090 4.410 4.320 0.001 0.000 0.211 201 A C 0.239 177.852 177.584 0.049 0.000 1.198 201 A CA 1.055 53.122 52.037 0.050 0.000 0.657 201 A CB -0.053 18.974 19.000 0.044 0.000 0.852 201 A HN 0.551 nan 8.150 nan 0.000 0.454 202 D N 0.787 121.217 120.400 0.049 0.000 2.473 202 D HA 0.434 5.075 4.640 0.001 0.000 0.226 202 D C 0.049 176.393 176.300 0.073 0.000 1.089 202 D CA 0.241 54.276 54.000 0.058 0.000 0.883 202 D CB 0.598 41.432 40.800 0.057 0.000 1.029 202 D HN 0.387 nan 8.370 nan 0.000 0.517 203 T N 0.069 114.656 114.554 0.055 0.000 2.927 203 T HA 0.761 5.112 4.350 0.001 0.000 0.286 203 T C -0.541 174.238 174.700 0.131 0.000 1.040 203 T CA -0.827 61.289 62.100 0.028 0.000 1.010 203 T CB 1.368 70.150 68.868 -0.143 0.000 1.177 203 T HN 0.313 nan 8.240 nan 0.000 0.546 204 Y N -1.878 118.405 120.300 -0.029 0.000 2.609 204 Y HA 0.744 5.295 4.550 0.001 0.000 0.336 204 Y C -2.060 173.867 175.900 0.045 0.000 1.129 204 Y CA -1.555 56.559 58.100 0.023 0.000 1.040 204 Y CB 0.918 39.401 38.460 0.039 0.000 1.310 204 Y HN 0.571 nan 8.280 nan 0.000 0.460 205 V N 3.367 123.407 119.914 0.210 0.000 2.656 205 V HA 0.555 4.676 4.120 0.001 0.000 0.307 205 V C -1.443 174.937 176.094 0.477 0.000 1.051 205 V CA -0.782 61.625 62.300 0.179 0.000 0.893 205 V CB 1.867 33.748 31.823 0.097 0.000 0.999 205 V HN 0.781 nan 8.190 nan 0.000 0.426 206 F N 4.487 124.556 119.950 0.198 0.000 2.536 206 F HA 0.795 5.322 4.527 0.001 0.000 0.322 206 F C -1.043 174.736 175.800 -0.035 0.000 1.144 206 F CA -0.510 57.576 58.000 0.144 0.000 0.924 206 F CB 1.775 40.870 39.000 0.157 0.000 1.181 206 F HN 0.275 nan 8.300 nan 0.000 0.438 207 V N 5.360 124.761 119.914 -0.856 0.000 2.444 207 V HA 0.873 4.994 4.120 0.001 0.000 0.294 207 V C -0.043 175.429 176.094 -1.037 0.000 1.022 207 V CA -0.462 61.199 62.300 -1.065 0.000 0.850 207 V CB 1.276 32.365 31.823 -1.223 0.000 0.992 207 V HN 1.019 nan 8.190 nan 0.000 0.426 208 G N 2.553 110.850 108.800 -0.839 0.000 2.667 208 G HA2 0.747 4.708 3.960 0.001 0.000 0.298 208 G HA3 0.747 4.708 3.960 0.001 0.000 0.298 208 G C -0.627 174.183 174.900 -0.151 0.000 1.377 208 G CA 0.101 44.964 45.100 -0.395 0.000 0.964 208 G HN 0.904 nan 8.290 nan 0.000 0.493 209 S N -0.458 115.238 115.700 -0.006 0.000 3.081 209 S HA 0.603 5.073 4.470 0.001 0.000 0.316 209 S C 1.262 175.899 174.600 0.061 0.000 1.089 209 S CA 0.225 58.446 58.200 0.034 0.000 0.897 209 S CB 1.090 64.326 63.200 0.061 0.000 1.358 209 S HN 0.443 nan 8.310 nan 0.000 0.678 210 S N 0.940 116.678 115.700 0.064 0.000 2.447 210 S HA -0.015 4.456 4.470 0.001 0.000 0.233 210 S C 1.869 176.505 174.600 0.059 0.000 1.006 210 S CA 1.303 59.537 58.200 0.056 0.000 0.957 210 S CB -0.485 62.746 63.200 0.050 0.000 0.773 210 S HN 0.725 nan 8.310 nan 0.000 0.507 211 R N -1.033 119.515 120.500 0.081 0.000 2.276 211 R HA 0.233 4.573 4.340 0.001 0.000 0.195 211 R C 0.348 176.695 176.300 0.080 0.000 0.908 211 R CA -0.194 55.952 56.100 0.077 0.000 1.083 211 R CB -0.202 30.153 30.300 0.093 0.000 1.182 211 R HN 0.356 nan 8.270 nan 0.000 0.608 212 Y N 1.773 122.064 120.300 -0.016 0.000 2.301 212 Y HA 0.432 4.983 4.550 0.001 0.000 0.325 212 Y C -0.658 175.178 175.900 -0.107 0.000 1.203 212 Y CA 0.236 58.309 58.100 -0.046 0.000 1.255 212 Y CB 1.542 39.984 38.460 -0.029 0.000 1.232 212 Y HN 0.126 nan 8.280 nan 0.000 0.501 213 S N 5.366 120.778 115.700 -0.481 0.000 2.590 213 S HA 0.452 4.923 4.470 0.001 0.000 0.286 213 S C -1.833 172.493 174.600 -0.457 0.000 1.147 213 S CA -0.845 57.166 58.200 -0.314 0.000 0.963 213 S CB 0.484 63.654 63.200 -0.051 0.000 1.124 213 S HN 0.743 nan 8.310 nan 0.000 0.458 214 K N 2.804 122.940 120.400 -0.439 0.000 2.569 214 K HA 0.405 4.725 4.320 0.001 0.000 0.259 214 K C -1.880 174.464 176.600 -0.427 0.000 0.932 214 K CA -0.663 55.351 56.287 -0.455 0.000 0.833 214 K CB 1.545 33.649 32.500 -0.660 0.000 1.340 214 K HN 0.500 nan 8.250 nan 0.000 0.429 215 K N 3.944 124.173 120.400 -0.286 0.000 2.206 215 K HA 0.422 4.743 4.320 0.001 0.000 0.264 215 K C -1.413 174.994 176.600 -0.320 0.000 0.967 215 K CA -0.568 55.677 56.287 -0.070 0.000 0.844 215 K CB 0.603 33.151 32.500 0.079 0.000 1.099 215 K HN 0.351 nan 8.250 nan 0.000 0.441 216 F N 2.937 122.960 119.950 0.121 0.000 2.436 216 F HA 0.404 4.932 4.527 0.001 0.000 0.340 216 F C 0.422 176.286 175.800 0.106 0.000 1.113 216 F CA -0.864 57.183 58.000 0.079 0.000 1.022 216 F CB 1.418 40.430 39.000 0.020 0.000 1.128 216 F HN 0.113 nan 8.300 nan 0.000 0.466 217 K N 3.826 124.385 120.400 0.266 0.000 2.339 217 K HA 0.402 4.723 4.320 0.001 0.000 0.264 217 K C -2.688 174.050 176.600 0.231 0.000 0.986 217 K CA -2.210 54.197 56.287 0.199 0.000 0.866 217 K CB 1.741 34.319 32.500 0.131 0.000 1.103 217 K HN 0.220 nan 8.250 nan 0.000 0.441 218 P HA 0.013 nan 4.420 nan 0.000 0.263 218 P C -0.827 176.638 177.300 0.274 0.000 1.195 218 P CA 0.219 63.433 63.100 0.191 0.000 0.762 218 P CB 0.408 32.119 31.700 0.018 0.000 0.799 219 E N 3.430 123.900 120.200 0.450 0.000 2.042 219 E HA 0.241 4.592 4.350 0.001 0.000 0.260 219 E C -0.144 176.517 176.600 0.102 0.000 0.975 219 E CA -0.349 56.127 56.400 0.128 0.000 0.799 219 E CB 0.295 29.945 29.700 -0.082 0.000 1.131 219 E HN 0.428 nan 8.360 nan 0.000 0.423 220 I N 3.005 123.630 120.570 0.091 0.000 2.337 220 I HA 0.414 4.584 4.170 0.001 0.000 0.291 220 I C 0.296 176.442 176.117 0.050 0.000 1.046 220 I CA 0.046 61.391 61.300 0.075 0.000 1.324 220 I CB 0.693 38.739 38.000 0.076 0.000 1.409 220 I HN 0.503 nan 8.210 nan 0.000 0.494 221 A N 6.819 129.666 122.820 0.045 0.000 2.515 221 A HA 0.636 4.956 4.320 0.001 0.000 0.292 221 A C -1.347 176.260 177.584 0.037 0.000 1.065 221 A CA -0.636 51.422 52.037 0.034 0.000 0.641 221 A CB 1.139 20.150 19.000 0.018 0.000 1.306 221 A HN 0.380 nan 8.150 nan 0.000 0.441 222 I N 1.437 122.026 120.570 0.032 0.000 2.297 222 I HA 0.394 4.564 4.170 0.001 0.000 0.291 222 I C 0.195 176.327 176.117 0.025 0.000 1.033 222 I CA -0.087 61.233 61.300 0.033 0.000 1.253 222 I CB 0.438 38.456 38.000 0.030 0.000 1.396 222 I HN 0.597 nan 8.210 nan 0.000 0.476 223 R N 6.840 127.356 120.500 0.027 0.000 2.536 223 R HA 0.492 4.833 4.340 0.001 0.000 0.279 223 R C -2.389 173.920 176.300 0.016 0.000 1.001 223 R CA -1.671 54.440 56.100 0.018 0.000 1.027 223 R CB 0.158 30.470 30.300 0.019 0.000 1.096 223 R HN 0.285 nan 8.270 nan 0.000 0.502 224 P HA -0.062 nan 4.420 nan 0.000 0.261 224 P C -0.873 176.430 177.300 0.004 0.000 1.183 224 P CA 0.268 63.373 63.100 0.008 0.000 0.761 224 P CB 0.357 32.061 31.700 0.007 0.000 0.785 225 K N 2.044 122.446 120.400 0.003 0.000 2.466 225 K HA 0.133 4.454 4.320 0.001 0.000 0.278 225 K C -0.405 176.187 176.600 -0.013 0.000 1.048 225 K CA 0.192 56.475 56.287 -0.006 0.000 1.088 225 K CB 0.047 32.546 32.500 -0.002 0.000 0.884 225 K HN 0.213 nan 8.250 nan 0.000 0.478 226 V N 5.225 125.121 119.914 -0.029 0.000 2.349 226 V HA 0.236 4.356 4.120 0.001 0.000 0.284 226 V C 0.125 176.185 176.094 -0.056 0.000 1.014 226 V CA -0.798 61.483 62.300 -0.031 0.000 0.826 226 V CB 0.974 32.784 31.823 -0.022 0.000 1.009 226 V HN 0.869 nan 8.190 nan 0.000 0.431 227 R N 3.537 124.014 120.500 -0.038 0.000 3.423 227 R HA -0.188 4.152 4.340 0.001 0.000 0.271 227 R C 0.473 176.742 176.300 -0.052 0.000 1.093 227 R CA 0.695 56.771 56.100 -0.041 0.000 0.730 227 R CB -1.424 28.846 30.300 -0.050 0.000 1.190 227 R HN 0.935 nan 8.270 nan 0.000 0.437 228 D N -1.719 118.661 120.400 -0.034 0.000 2.837 228 D HA -0.163 4.478 4.640 0.001 0.000 0.195 228 D C -0.489 175.795 176.300 -0.027 0.000 1.033 228 D CA 1.779 55.768 54.000 -0.019 0.000 1.021 228 D CB -0.213 40.586 40.800 -0.002 0.000 1.101 228 D HN 0.391 nan 8.370 nan 0.000 0.431 229 Q N 0.565 120.314 119.800 -0.085 0.000 2.303 229 Q HA 0.344 4.684 4.340 0.001 0.000 0.257 229 Q C 0.742 176.718 176.000 -0.041 0.000 0.941 229 Q CA 0.097 55.837 55.803 -0.104 0.000 0.931 229 Q CB 1.357 29.848 28.738 -0.413 0.000 1.215 229 Q HN 0.292 nan 8.270 nan 0.000 0.437 230 E N 1.072 121.290 120.200 0.030 0.000 2.474 230 E HA 0.123 4.474 4.350 0.001 0.000 0.194 230 E C 0.582 177.228 176.600 0.077 0.000 1.041 230 E CA -0.059 56.367 56.400 0.044 0.000 0.874 230 E CB 0.688 30.417 29.700 0.048 0.000 0.914 230 E HN 0.668 nan 8.360 nan 0.000 0.498 231 G N 0.270 109.154 108.800 0.139 0.000 2.502 231 G HA2 0.422 4.383 3.960 0.001 0.000 0.305 231 G HA3 0.422 4.383 3.960 0.001 0.000 0.305 231 G C -0.176 174.870 174.900 0.242 0.000 1.190 231 G CA -0.532 44.688 45.100 0.200 0.000 0.933 231 G HN -0.102 nan 8.290 nan 0.000 0.503 232 R N -0.744 119.898 120.500 0.237 0.000 2.892 232 R HA 0.609 4.950 4.340 0.001 0.000 0.265 232 R C -0.973 175.489 176.300 0.270 0.000 1.025 232 R CA -0.992 55.269 56.100 0.268 0.000 0.982 232 R CB 1.981 32.348 30.300 0.111 0.000 1.185 232 R HN 0.572 nan 8.270 nan 0.000 0.484 233 M N 2.143 121.841 119.600 0.164 0.000 2.122 233 M HA 0.349 4.830 4.480 0.001 0.000 0.269 233 M C -1.610 174.362 176.300 -0.547 0.000 0.954 233 M CA -0.595 54.581 55.300 -0.206 0.000 0.998 233 M CB 1.291 33.650 32.600 -0.402 0.000 1.755 233 M HN 0.325 nan 8.290 nan 0.000 0.459 234 N N 3.608 122.076 118.700 -0.387 0.000 2.499 234 N HA 0.355 5.096 4.740 0.001 0.000 0.281 234 N C -1.824 173.201 175.510 -0.809 0.000 1.098 234 N CA 0.205 52.969 53.050 -0.477 0.000 0.979 234 N CB 0.600 39.024 38.487 -0.105 0.000 1.121 234 N HN 0.468 nan 8.380 nan 0.000 0.466 235 Y N 1.445 121.355 120.300 -0.649 0.000 2.331 235 Y HA 0.409 4.959 4.550 0.001 0.000 0.338 235 Y C -0.432 174.803 175.900 -1.109 0.000 0.992 235 Y CA -0.685 56.895 58.100 -0.867 0.000 1.121 235 Y CB 0.819 38.572 38.460 -1.177 0.000 1.184 235 Y HN 0.407 nan 8.280 nan 0.000 0.469 236 Y N 2.276 122.074 120.300 -0.838 0.000 2.562 236 Y HA 0.544 5.094 4.550 0.001 0.000 0.343 236 Y C -0.447 174.817 175.900 -1.060 0.000 1.025 236 Y CA -1.606 55.884 58.100 -1.016 0.000 1.082 236 Y CB 1.924 39.540 38.460 -1.407 0.000 1.264 236 Y HN 0.682 nan 8.280 nan 0.000 0.478 237 W N -0.218 120.685 121.300 -0.661 0.000 3.074 237 W HA 0.733 5.394 4.660 0.001 0.000 0.332 237 W C -1.958 174.531 176.519 -0.050 0.000 1.253 237 W CA -1.006 56.157 57.345 -0.304 0.000 1.180 237 W CB 1.561 31.010 29.460 -0.018 0.000 1.445 237 W HN 0.633 nan 8.180 nan 0.000 0.573 238 T N 0.794 115.599 114.554 0.417 0.000 2.830 238 T HA 0.499 4.849 4.350 0.001 0.000 0.322 238 T C -2.041 172.919 174.700 0.434 0.000 1.501 238 T CA -0.648 61.600 62.100 0.246 0.000 1.036 238 T CB 1.373 70.239 68.868 -0.003 0.000 1.379 238 T HN 0.477 nan 8.240 nan 0.000 0.493 239 L N 3.320 124.759 121.223 0.360 0.000 2.277 239 L HA 0.555 4.895 4.340 0.001 0.000 0.284 239 L C -0.192 176.819 176.870 0.236 0.000 1.028 239 L CA -1.033 54.000 54.840 0.322 0.000 0.835 239 L CB 1.642 43.897 42.059 0.326 0.000 1.215 239 L HN 0.421 nan 8.230 nan 0.000 0.425 240 V N 3.323 123.376 119.914 0.231 0.000 2.455 240 V HA 0.104 4.224 4.120 0.001 0.000 0.273 240 V C 0.640 176.833 176.094 0.167 0.000 1.045 240 V CA -0.710 61.708 62.300 0.196 0.000 0.976 240 V CB 0.574 32.539 31.823 0.237 0.000 0.993 240 V HN 0.596 nan 8.190 nan 0.000 0.475 241 E N 5.946 126.223 120.200 0.129 0.000 2.404 241 E HA 0.167 4.518 4.350 0.001 0.000 0.261 241 E C -2.364 174.284 176.600 0.081 0.000 1.074 241 E CA -1.963 54.498 56.400 0.100 0.000 0.917 241 E CB 0.236 29.984 29.700 0.081 0.000 0.965 241 E HN 0.415 nan 8.360 nan 0.000 0.433 242 P HA 0.012 nan 4.420 nan 0.000 0.263 242 P C 0.650 177.960 177.300 0.017 0.000 1.195 242 P CA 0.994 64.116 63.100 0.038 0.000 0.762 242 P CB 0.369 32.087 31.700 0.031 0.000 0.799 243 G N 1.680 110.475 108.800 -0.008 0.000 2.176 243 G HA2 -0.214 3.747 3.960 0.001 0.000 0.253 243 G HA3 -0.214 3.747 3.960 0.001 0.000 0.253 243 G C 0.148 175.037 174.900 -0.018 0.000 0.979 243 G CA 0.058 45.145 45.100 -0.022 0.000 0.641 243 G HN 0.607 nan 8.290 nan 0.000 0.530 244 D N 0.859 121.260 120.400 0.001 0.000 2.277 244 D HA 0.628 5.269 4.640 0.001 0.000 0.250 244 D C 0.420 176.717 176.300 -0.004 0.000 1.032 244 D CA -0.266 53.742 54.000 0.015 0.000 0.947 244 D CB 0.895 41.725 40.800 0.050 0.000 1.159 244 D HN 0.569 nan 8.370 nan 0.000 0.460 245 K N 1.499 121.905 120.400 0.010 0.000 2.385 245 K HA 0.613 4.934 4.320 0.001 0.000 0.248 245 K C -1.081 175.560 176.600 0.069 0.000 0.955 245 K CA -0.971 55.325 56.287 0.015 0.000 0.816 245 K CB 1.895 34.389 32.500 -0.010 0.000 1.250 245 K HN 0.431 nan 8.250 nan 0.000 0.434 246 I N 1.828 122.477 120.570 0.131 0.000 2.465 246 I HA 0.300 4.471 4.170 0.001 0.000 0.291 246 I C -1.290 174.882 176.117 0.092 0.000 1.014 246 I CA -0.410 60.929 61.300 0.066 0.000 1.093 246 I CB 2.268 40.308 38.000 0.067 0.000 1.267 246 I HN 0.786 nan 8.210 nan 0.000 0.431 247 T N 7.242 121.750 114.554 -0.076 0.000 2.824 247 T HA 0.536 4.886 4.350 0.001 0.000 0.280 247 T C -0.873 173.674 174.700 -0.254 0.000 0.995 247 T CA -0.093 62.012 62.100 0.008 0.000 1.009 247 T CB 0.761 69.684 68.868 0.092 0.000 0.955 247 T HN 0.250 nan 8.240 nan 0.000 0.452 248 F N 1.877 121.825 119.950 -0.004 0.000 2.469 248 F HA 0.534 5.062 4.527 0.001 0.000 0.332 248 F C 0.570 176.377 175.800 0.013 0.000 1.103 248 F CA -0.888 57.065 58.000 -0.080 0.000 0.979 248 F CB 1.681 40.596 39.000 -0.141 0.000 1.137 248 F HN 0.460 nan 8.300 nan 0.000 0.463 249 E N 2.392 122.706 120.200 0.189 0.000 2.317 249 E HA 0.732 5.083 4.350 0.001 0.000 0.270 249 E C -1.895 174.724 176.600 0.031 0.000 0.899 249 E CA -0.553 55.947 56.400 0.167 0.000 0.814 249 E CB 1.408 31.282 29.700 0.289 0.000 1.296 249 E HN 0.754 nan 8.360 nan 0.000 0.404 250 A N 2.325 125.095 122.820 -0.083 0.000 2.515 250 A HA 0.514 4.835 4.320 0.001 0.000 0.298 250 A C 0.073 177.536 177.584 -0.202 0.000 1.059 250 A CA -0.494 51.401 52.037 -0.236 0.000 0.698 250 A CB 1.679 20.594 19.000 -0.142 0.000 1.289 250 A HN 0.582 nan 8.150 nan 0.000 0.404 251 T N -1.388 112.920 114.554 -0.410 0.000 3.134 251 T HA 0.560 4.911 4.350 0.001 0.000 0.260 251 T C 0.717 175.091 174.700 -0.543 0.000 1.027 251 T CA 0.467 62.431 62.100 -0.227 0.000 0.913 251 T CB -0.324 68.404 68.868 -0.234 0.000 1.046 251 T HN 2.425 nan 8.240 nan 0.000 0.553 252 G N 1.067 109.431 108.800 -0.728 0.000 2.359 252 G HA2 0.228 4.189 3.960 0.001 0.000 0.314 252 G HA3 0.228 4.189 3.960 0.001 0.000 0.314 252 G C -0.354 173.980 174.900 -0.942 0.000 1.364 252 G CA -0.404 43.927 45.100 -1.282 0.000 0.978 252 G HN 0.075 nan 8.290 nan 0.000 0.615 253 N N -2.307 115.468 118.700 -1.540 0.000 2.878 253 N HA -0.197 4.543 4.740 0.001 0.000 0.247 253 N C 0.136 175.389 175.510 -0.428 0.000 1.021 253 N CA 1.239 53.706 53.050 -0.971 0.000 0.873 253 N CB -0.590 37.516 38.487 -0.635 0.000 1.128 253 N HN 0.977 nan 8.380 nan 0.000 0.571 254 L N 1.828 122.866 121.223 -0.309 0.000 2.264 254 L HA 0.360 4.701 4.340 0.001 0.000 0.287 254 L C -0.126 176.664 176.870 -0.133 0.000 1.039 254 L CA -0.548 54.181 54.840 -0.184 0.000 0.829 254 L CB 1.459 43.418 42.059 -0.167 0.000 1.211 254 L HN -0.059 nan 8.230 nan 0.000 0.427 255 V N 6.759 126.598 119.914 -0.124 0.000 2.341 255 V HA 0.121 4.242 4.120 0.001 0.000 0.248 255 V C 0.568 176.640 176.094 -0.036 0.000 1.107 255 V CA -0.223 62.030 62.300 -0.079 0.000 1.069 255 V CB 0.296 32.061 31.823 -0.096 0.000 1.177 255 V HN 0.630 nan 8.190 nan 0.000 0.492 256 V N 4.675 124.482 119.914 -0.180 0.000 2.924 256 V HA 0.443 4.564 4.120 0.001 0.000 0.305 256 V C -2.212 173.836 176.094 -0.078 0.000 1.073 256 V CA -2.069 60.054 62.300 -0.294 0.000 1.098 256 V CB 0.465 31.884 31.823 -0.674 0.000 1.000 256 V HN 0.580 nan 8.190 nan 0.000 0.484 257 P HA 0.315 nan 4.420 nan 0.000 0.271 257 P C -0.055 177.340 177.300 0.157 0.000 1.216 257 P CA -0.186 62.962 63.100 0.080 0.000 0.776 257 P CB 0.897 32.641 31.700 0.073 0.000 0.881 258 R N 1.981 122.519 120.500 0.064 0.000 2.215 258 R HA 0.163 4.504 4.340 0.001 0.000 0.190 258 R C -0.289 175.783 176.300 -0.379 0.000 0.968 258 R CA 0.347 56.426 56.100 -0.035 0.000 1.122 258 R CB 0.318 30.649 30.300 0.051 0.000 1.151 258 R HN 0.378 nan 8.270 nan 0.000 0.582 259 Y N 0.336 120.472 120.300 -0.273 0.000 2.364 259 Y HA 0.635 5.186 4.550 0.001 0.000 0.340 259 Y C 0.135 175.550 175.900 -0.808 0.000 0.975 259 Y CA -0.701 57.060 58.100 -0.565 0.000 1.089 259 Y CB 2.140 40.290 38.460 -0.518 0.000 1.192 259 Y HN 0.177 nan 8.280 nan 0.000 0.454 260 A N 2.441 124.610 122.820 -1.084 0.000 2.468 260 A HA 0.903 5.224 4.320 0.001 0.000 0.277 260 A C -1.791 175.000 177.584 -1.320 0.000 1.203 260 A CA -0.632 50.779 52.037 -1.044 0.000 0.932 260 A CB 0.811 19.226 19.000 -0.975 0.000 1.438 260 A HN 0.584 nan 8.150 nan 0.000 0.468 261 F N -0.286 119.450 119.950 -0.356 0.000 2.659 261 F HA 0.552 5.080 4.527 0.001 0.000 0.342 261 F C 0.586 176.341 175.800 -0.074 0.000 1.168 261 F CA -0.400 57.414 58.000 -0.310 0.000 1.003 261 F CB 1.576 40.251 39.000 -0.541 0.000 1.267 261 F HN 0.652 nan 8.300 nan 0.000 0.463 262 A N 5.439 128.419 122.820 0.265 0.000 2.492 262 A HA 0.576 4.897 4.320 0.001 0.000 0.254 262 A C -0.261 177.332 177.584 0.015 0.000 1.091 262 A CA 0.088 52.225 52.037 0.167 0.000 0.768 262 A CB 0.280 19.332 19.000 0.087 0.000 1.028 262 A HN 0.868 nan 8.150 nan 0.000 0.498 263 M N 2.684 122.317 119.600 0.054 0.000 2.322 263 M HA 0.381 4.862 4.480 0.001 0.000 0.286 263 M C -1.386 174.958 176.300 0.073 0.000 1.111 263 M CA -0.097 55.239 55.300 0.060 0.000 0.941 263 M CB 1.862 34.524 32.600 0.102 0.000 1.671 263 M HN 0.774 nan 8.290 nan 0.000 0.470 264 E N 4.519 124.751 120.200 0.053 0.000 2.185 264 E HA 0.425 4.776 4.350 0.001 0.000 0.261 264 E C -1.164 175.437 176.600 0.002 0.000 0.879 264 E CA -0.628 55.790 56.400 0.030 0.000 0.756 264 E CB 1.551 31.261 29.700 0.016 0.000 1.152 264 E HN 0.607 nan 8.360 nan 0.000 0.416 265 R N 2.548 123.055 120.500 0.012 0.000 2.668 265 R HA 0.503 4.844 4.340 0.001 0.000 0.279 265 R C -0.592 175.700 176.300 -0.012 0.000 0.976 265 R CA -0.922 55.170 56.100 -0.012 0.000 0.978 265 R CB 1.159 31.473 30.300 0.022 0.000 1.133 265 R HN 0.394 nan 8.270 nan 0.000 0.484 266 N N 1.269 119.950 118.700 -0.031 0.000 2.354 266 N HA 0.363 5.103 4.740 0.001 0.000 0.287 266 N C -0.906 174.602 175.510 -0.004 0.000 1.016 266 N CA -0.843 52.198 53.050 -0.015 0.000 0.871 266 N CB 2.143 40.616 38.487 -0.025 0.000 1.299 266 N HN 0.679 nan 8.380 nan 0.000 0.482 267 A N 1.140 123.966 122.820 0.010 0.000 2.386 267 A HA 0.579 4.899 4.320 0.001 0.000 0.248 267 A C 1.249 178.840 177.584 0.013 0.000 1.082 267 A CA 0.456 52.503 52.037 0.016 0.000 0.789 267 A CB -0.381 18.633 19.000 0.023 0.000 1.025 267 A HN 1.269 nan 8.150 nan 0.000 0.490 268 G N -0.221 108.587 108.800 0.015 0.000 2.467 268 G HA2 0.135 4.096 3.960 0.001 0.000 0.242 268 G HA3 0.135 4.096 3.960 0.001 0.000 0.242 268 G C -0.025 174.883 174.900 0.013 0.000 1.127 268 G CA 0.521 45.628 45.100 0.012 0.000 0.924 268 G HN 1.545 nan 8.290 nan 0.000 0.499 269 S N -1.618 114.094 115.700 0.021 0.000 3.081 269 S HA 1.021 5.491 4.470 0.001 0.000 0.316 269 S C 0.578 175.191 174.600 0.021 0.000 1.089 269 S CA 0.581 58.802 58.200 0.034 0.000 0.897 269 S CB 1.722 64.971 63.200 0.081 0.000 1.358 269 S HN 1.952 nan 8.310 nan 0.000 0.678 270 G N -0.174 108.649 108.800 0.038 0.000 2.634 270 G HA2 0.616 4.577 3.960 0.001 0.000 0.309 270 G HA3 0.616 4.577 3.960 0.001 0.000 0.309 270 G C -2.108 172.807 174.900 0.026 0.000 1.299 270 G CA -0.603 44.501 45.100 0.005 0.000 0.798 270 G HN 0.695 nan 8.290 nan 0.000 0.490 271 I N 0.808 121.364 120.570 -0.023 0.000 2.468 271 I HA 0.393 4.564 4.170 0.001 0.000 0.285 271 I C -0.633 175.452 176.117 -0.053 0.000 1.039 271 I CA -0.448 60.829 61.300 -0.038 0.000 1.074 271 I CB 2.078 40.019 38.000 -0.099 0.000 1.228 271 I HN 0.200 nan 8.210 nan 0.000 0.436 272 I N 6.803 127.358 120.570 -0.024 0.000 2.315 272 I HA 0.308 4.479 4.170 0.001 0.000 0.291 272 I C -0.492 175.576 176.117 -0.081 0.000 1.006 272 I CA -0.648 60.615 61.300 -0.063 0.000 1.265 272 I CB 1.393 39.360 38.000 -0.054 0.000 1.387 272 I HN 0.383 nan 8.210 nan 0.000 0.475 273 I N 6.254 126.769 120.570 -0.091 0.000 2.287 273 I HA 0.230 4.401 4.170 0.001 0.000 0.290 273 I C 0.297 176.368 176.117 -0.078 0.000 1.069 273 I CA 0.527 61.773 61.300 -0.090 0.000 1.237 273 I CB 0.716 38.671 38.000 -0.075 0.000 1.418 273 I HN 0.465 nan 8.210 nan 0.000 0.481 274 S N 3.614 119.273 115.700 -0.068 0.000 2.550 274 S HA 0.402 4.873 4.470 0.001 0.000 0.270 274 S C 0.078 174.675 174.600 -0.005 0.000 1.145 274 S CA -0.688 57.485 58.200 -0.044 0.000 0.852 274 S CB 1.427 64.595 63.200 -0.054 0.000 1.119 274 S HN 0.573 nan 8.310 nan 0.000 0.465 275 D N 1.478 121.882 120.400 0.007 0.000 2.305 275 D HA 0.064 4.704 4.640 0.001 0.000 0.206 275 D C 0.230 176.561 176.300 0.051 0.000 0.974 275 D CA 0.595 54.614 54.000 0.033 0.000 0.871 275 D CB -0.087 40.724 40.800 0.019 0.000 0.947 275 D HN 0.571 nan 8.370 nan 0.000 0.516 276 T N 3.481 118.058 114.554 0.038 0.000 2.903 276 T HA 0.011 4.361 4.350 0.001 0.000 0.299 276 T C -2.353 172.387 174.700 0.067 0.000 1.041 276 T CA -0.610 61.518 62.100 0.046 0.000 1.138 276 T CB 0.617 69.502 68.868 0.028 0.000 1.040 276 T HN -0.032 nan 8.240 nan 0.000 0.524 277 P HA 0.144 nan 4.420 nan 0.000 0.267 277 P C -0.150 177.216 177.300 0.110 0.000 1.205 277 P CA -0.364 62.780 63.100 0.074 0.000 0.765 277 P CB 0.396 32.193 31.700 0.161 0.000 0.828 278 V N 5.425 125.325 119.914 -0.024 0.000 2.715 278 V HA 0.138 4.258 4.120 0.001 0.000 0.299 278 V C -0.250 175.849 176.094 0.010 0.000 1.054 278 V CA 0.335 62.628 62.300 -0.012 0.000 1.077 278 V CB -0.090 31.639 31.823 -0.157 0.000 0.972 278 V HN 0.523 nan 8.190 nan 0.000 0.484 279 H N 3.363 122.412 119.070 -0.034 0.000 2.928 279 H HA 0.315 4.872 4.556 0.001 0.000 0.371 279 H C -1.273 174.045 175.328 -0.017 0.000 1.186 279 H CA -0.579 55.454 56.048 -0.025 0.000 1.134 279 H CB 2.133 31.891 29.762 -0.007 0.000 1.824 279 H HN 0.808 nan 8.280 nan 0.000 0.554 280 D N 2.044 122.475 120.400 0.053 0.000 2.564 280 D HA 0.256 4.897 4.640 0.001 0.000 0.226 280 D C -0.136 176.211 176.300 0.078 0.000 1.149 280 D CA -0.206 53.817 54.000 0.039 0.000 0.994 280 D CB -0.652 40.142 40.800 -0.010 0.000 1.029 280 D HN 0.561 nan 8.370 nan 0.000 0.517 281 c N 1.520 120.172 118.600 0.087 0.000 3.275 281 c HA 0.703 5.273 4.570 0.001 0.000 0.373 281 c C -1.117 173.007 174.090 0.056 0.000 1.934 281 c CA -0.904 55.465 56.329 0.068 0.000 1.228 281 c CB 1.141 43.692 42.510 0.069 0.000 2.317 281 c HN 0.394 nan 8.230 nan 0.000 0.437 282 N N 0.165 118.891 118.700 0.043 0.000 2.272 282 N HA 0.831 5.571 4.740 0.001 0.000 0.305 282 N C -1.188 174.343 175.510 0.034 0.000 1.103 282 N CA 0.217 53.290 53.050 0.039 0.000 0.791 282 N CB 2.163 40.667 38.487 0.029 0.000 1.356 282 N HN 1.022 nan 8.380 nan 0.000 0.486 283 T N -1.197 113.379 114.554 0.036 0.000 2.840 283 T HA 0.315 4.666 4.350 0.001 0.000 0.317 283 T C 0.077 174.787 174.700 0.016 0.000 1.401 283 T CA -0.260 61.853 62.100 0.022 0.000 1.028 283 T CB 1.233 70.113 68.868 0.020 0.000 1.317 283 T HN 0.364 nan 8.240 nan 0.000 0.495 284 T N 0.638 115.194 114.554 0.003 0.000 2.985 284 T HA 0.313 4.664 4.350 0.001 0.000 0.254 284 T C 0.121 174.810 174.700 -0.019 0.000 1.021 284 T CA 0.097 62.195 62.100 -0.004 0.000 0.957 284 T CB -0.218 68.647 68.868 -0.005 0.000 1.047 284 T HN 0.642 nan 8.240 nan 0.000 0.511 285 c N 2.135 120.719 118.600 -0.026 0.000 2.516 285 c HA 0.769 5.340 4.570 0.001 0.000 0.338 285 c C -1.177 172.870 174.090 -0.072 0.000 1.132 285 c CA -0.654 55.647 56.329 -0.046 0.000 1.310 285 c CB 0.935 43.429 42.510 -0.027 0.000 1.898 285 c HN 0.462 nan 8.230 nan 0.000 0.452 286 Q N 2.921 122.639 119.800 -0.137 0.000 2.316 286 Q HA 0.716 5.057 4.340 0.001 0.000 0.264 286 Q C 0.057 175.927 176.000 -0.216 0.000 0.987 286 Q CA 0.121 55.804 55.803 -0.199 0.000 0.852 286 Q CB 1.889 30.400 28.738 -0.379 0.000 1.287 286 Q HN 0.922 nan 8.270 nan 0.000 0.448 287 T N 0.168 114.600 114.554 -0.202 0.000 2.940 287 T HA 0.615 4.966 4.350 0.001 0.000 0.288 287 T C -2.060 172.449 174.700 -0.318 0.000 1.045 287 T CA -2.139 59.796 62.100 -0.274 0.000 1.018 287 T CB 1.399 70.115 68.868 -0.252 0.000 1.151 287 T HN 0.393 nan 8.240 nan 0.000 0.529 288 P HA 0.107 nan 4.420 nan 0.000 0.226 288 P C 0.858 177.983 177.300 -0.290 0.000 1.153 288 P CA 0.757 63.645 63.100 -0.353 0.000 0.777 288 P CB 0.068 31.496 31.700 -0.454 0.000 0.794 289 K N -1.511 118.666 120.400 -0.372 0.000 2.284 289 K HA 0.373 4.693 4.320 0.001 0.000 0.198 289 K C 1.118 177.542 176.600 -0.293 0.000 1.048 289 K CA 0.596 56.673 56.287 -0.350 0.000 0.987 289 K CB 0.229 32.406 32.500 -0.538 0.000 0.800 289 K HN 0.121 nan 8.250 nan 0.000 0.486 290 G N 0.421 109.081 108.800 -0.233 0.000 2.321 290 G HA2 0.398 4.358 3.960 0.001 0.000 0.298 290 G HA3 0.398 4.358 3.960 0.001 0.000 0.298 290 G C -1.790 173.101 174.900 -0.015 0.000 1.385 290 G CA -0.553 44.547 45.100 0.001 0.000 0.856 290 G HN 0.135 nan 8.290 nan 0.000 0.584 291 A N -0.608 122.233 122.820 0.035 0.000 2.304 291 A HA 0.820 5.140 4.320 0.001 0.000 0.271 291 A C 0.026 177.636 177.584 0.044 0.000 1.091 291 A CA -0.381 51.663 52.037 0.012 0.000 0.812 291 A CB 0.398 19.405 19.000 0.011 0.000 1.056 291 A HN 0.891 nan 8.150 nan 0.000 0.489 292 I N 1.752 122.336 120.570 0.022 0.000 2.382 292 I HA 0.187 4.358 4.170 0.001 0.000 0.286 292 I C -0.407 175.720 176.117 0.017 0.000 1.002 292 I CA -0.516 60.805 61.300 0.035 0.000 1.135 292 I CB 1.590 39.611 38.000 0.036 0.000 1.288 292 I HN 0.628 nan 8.210 nan 0.000 0.448 293 N N 4.966 123.675 118.700 0.016 0.000 2.678 293 N HA 0.288 5.029 4.740 0.001 0.000 0.231 293 N C -0.957 174.556 175.510 0.005 0.000 1.038 293 N CA 0.147 53.201 53.050 0.006 0.000 0.932 293 N CB 0.812 39.300 38.487 0.003 0.000 1.176 293 N HN 0.619 nan 8.380 nan 0.000 0.511 294 T N 0.414 114.969 114.554 0.001 0.000 2.868 294 T HA 0.402 4.753 4.350 0.001 0.000 0.306 294 T C 0.179 174.870 174.700 -0.016 0.000 1.224 294 T CA -0.406 61.692 62.100 -0.003 0.000 1.012 294 T CB 1.256 70.126 68.868 0.004 0.000 1.221 294 T HN 0.186 nan 8.240 nan 0.000 0.499 295 S N 1.480 117.167 115.700 -0.021 0.000 2.520 295 S HA 0.419 4.889 4.470 0.001 0.000 0.219 295 S C 0.591 175.156 174.600 -0.058 0.000 1.028 295 S CA -0.346 57.833 58.200 -0.035 0.000 0.921 295 S CB -0.087 63.096 63.200 -0.027 0.000 0.844 295 S HN 0.552 nan 8.310 nan 0.000 0.495 296 L N 2.461 123.654 121.223 -0.049 0.000 2.483 296 L HA 0.136 4.477 4.340 0.001 0.000 0.276 296 L C -1.638 175.131 176.870 -0.170 0.000 1.213 296 L CA -1.089 53.707 54.840 -0.074 0.000 0.843 296 L CB -0.001 42.051 42.059 -0.013 0.000 1.107 296 L HN 0.014 nan 8.230 nan 0.000 0.487 297 P HA 0.003 nan 4.420 nan 0.000 0.225 297 P C -0.649 176.110 177.300 -0.901 0.000 1.156 297 P CA 1.071 63.718 63.100 -0.755 0.000 0.787 297 P CB 0.271 31.237 31.700 -1.224 0.000 0.802 298 F N -0.554 119.398 119.950 0.004 0.000 2.576 298 F HA 0.546 5.073 4.527 0.000 0.000 0.313 298 F C -0.103 175.704 175.800 0.011 0.000 1.078 298 F CA -1.131 56.869 58.000 0.000 0.000 0.921 298 F CB 1.538 40.523 39.000 -0.023 0.000 1.232 298 F HN -0.324 nan 8.300 nan 0.000 0.459 299 Q N 0.383 120.311 119.800 0.212 0.000 2.389 299 Q HA 0.481 4.822 4.340 0.001 0.000 0.277 299 Q C -0.972 175.120 176.000 0.154 0.000 1.082 299 Q CA -0.858 55.042 55.803 0.162 0.000 0.810 299 Q CB 1.905 30.735 28.738 0.153 0.000 1.374 299 Q HN 0.504 nan 8.270 nan 0.000 0.422 300 N N 2.204 120.980 118.700 0.126 0.000 2.282 300 N HA 0.185 4.926 4.740 0.001 0.000 0.240 300 N C -0.101 175.564 175.510 0.258 0.000 1.182 300 N CA -0.139 52.968 53.050 0.095 0.000 0.874 300 N CB 0.066 38.540 38.487 -0.021 0.000 1.126 300 N HN 0.748 nan 8.380 nan 0.000 0.516 301 I N -0.474 120.255 120.570 0.265 0.000 2.206 301 I HA -0.043 4.128 4.170 0.001 0.000 0.239 301 I C 0.436 176.674 176.117 0.202 0.000 1.078 301 I CA 1.011 62.433 61.300 0.204 0.000 1.367 301 I CB -0.091 37.998 38.000 0.149 0.000 1.078 301 I HN 0.278 nan 8.210 nan 0.000 0.413 302 H N -0.696 118.390 119.070 0.026 0.000 3.086 302 H HA 0.175 4.732 4.556 0.001 0.000 0.353 302 H C -2.278 172.707 175.328 -0.572 0.000 1.134 302 H CA -1.197 54.713 56.048 -0.230 0.000 1.248 302 H CB 2.637 32.282 29.762 -0.195 0.000 1.878 302 H HN -0.236 nan 8.280 nan 0.000 0.527 303 P HA -0.019 nan 4.420 nan 0.000 0.215 303 P C 0.307 177.426 177.300 -0.301 0.000 1.157 303 P CA 0.630 63.087 63.100 -1.071 0.000 0.859 303 P CB 0.432 31.573 31.700 -0.933 0.000 0.786 304 I N -0.365 120.207 120.570 0.003 0.000 2.452 304 I HA 0.171 4.342 4.170 0.001 0.000 0.287 304 I C 0.653 176.778 176.117 0.013 0.000 1.079 304 I CA 1.023 62.361 61.300 0.062 0.000 1.387 304 I CB 0.023 38.087 38.000 0.107 0.000 1.404 304 I HN -0.162 nan 8.210 nan 0.000 0.522 305 T N 6.968 121.490 114.554 -0.053 0.000 2.900 305 T HA 0.731 5.082 4.350 0.001 0.000 0.303 305 T C -0.858 173.778 174.700 -0.106 0.000 1.142 305 T CA -0.506 61.544 62.100 -0.084 0.000 1.007 305 T CB 1.075 69.918 68.868 -0.041 0.000 1.156 305 T HN 0.262 nan 8.240 nan 0.000 0.490 306 I N 2.506 122.986 120.570 -0.151 0.000 2.533 306 I HA 0.679 4.850 4.170 0.001 0.000 0.290 306 I C 0.672 176.712 176.117 -0.128 0.000 1.056 306 I CA -0.468 60.737 61.300 -0.158 0.000 1.057 306 I CB 1.699 39.538 38.000 -0.269 0.000 1.240 306 I HN 0.981 nan 8.210 nan 0.000 0.423 307 G N 5.311 114.065 108.800 -0.077 0.000 2.378 307 G HA2 -0.140 3.821 3.960 0.001 0.000 0.198 307 G HA3 -0.140 3.821 3.960 0.001 0.000 0.198 307 G C -0.904 173.977 174.900 -0.031 0.000 1.223 307 G CA -0.815 44.256 45.100 -0.048 0.000 1.088 307 G HN 0.515 nan 8.290 nan 0.000 0.530 308 K N 0.616 121.002 120.400 -0.024 0.000 2.244 308 K HA 0.597 4.918 4.320 0.001 0.000 0.263 308 K C -0.367 176.221 176.600 -0.020 0.000 1.103 308 K CA -0.174 56.102 56.287 -0.019 0.000 0.966 308 K CB 0.186 32.677 32.500 -0.016 0.000 1.429 308 K HN 0.683 nan 8.250 nan 0.000 0.434 309 c N 3.152 121.742 118.600 -0.016 0.000 2.470 309 c HA 0.565 5.136 4.570 0.001 0.000 0.341 309 c C -1.953 172.134 174.090 -0.004 0.000 1.190 309 c CA -1.880 54.445 56.329 -0.008 0.000 1.904 309 c CB 0.857 43.366 42.510 -0.001 0.000 2.354 309 c HN 0.606 nan 8.230 nan 0.000 0.509 310 P HA 0.203 nan 4.420 nan 0.000 0.270 310 P C -0.687 176.647 177.300 0.056 0.000 1.223 310 P CA -0.232 62.858 63.100 -0.016 0.000 0.785 310 P CB 0.442 32.139 31.700 -0.005 0.000 0.923 311 K N 1.078 121.527 120.400 0.081 0.000 2.298 311 K HA 0.162 4.483 4.320 0.001 0.000 0.280 311 K C -0.730 176.022 176.600 0.254 0.000 1.032 311 K CA -0.268 56.130 56.287 0.186 0.000 0.958 311 K CB -0.398 32.249 32.500 0.245 0.000 0.978 311 K HN 0.327 nan 8.250 nan 0.000 0.472 312 Y N 3.590 123.947 120.300 0.095 0.000 2.465 312 Y HA 0.321 4.872 4.550 0.001 0.000 0.331 312 Y C -0.648 175.285 175.900 0.055 0.000 1.102 312 Y CA -0.102 58.038 58.100 0.066 0.000 1.358 312 Y CB 0.428 38.904 38.460 0.027 0.000 1.213 312 Y HN 0.240 nan 8.280 nan 0.000 0.525 313 V N 7.390 126.947 119.914 -0.594 0.000 2.876 313 V HA 0.249 4.369 4.120 0.001 0.000 0.312 313 V C 0.436 176.116 176.094 -0.691 0.000 1.085 313 V CA -1.274 60.711 62.300 -0.524 0.000 0.945 313 V CB 2.013 33.658 31.823 -0.297 0.000 1.017 313 V HN 0.755 nan 8.190 nan 0.000 0.428 314 K N 0.999 121.119 120.400 -0.467 0.000 2.487 314 K HA 0.166 4.487 4.320 0.001 0.000 0.192 314 K C 0.662 177.143 176.600 -0.199 0.000 1.027 314 K CA 0.053 56.150 56.287 -0.317 0.000 1.054 314 K CB 0.194 32.580 32.500 -0.189 0.000 0.824 314 K HN 0.721 nan 8.250 nan 0.000 0.510 315 S N -0.137 115.441 115.700 -0.204 0.000 2.568 315 S HA -0.056 4.415 4.470 0.001 0.000 0.282 315 S C 1.057 175.601 174.600 -0.093 0.000 1.338 315 S CA -0.098 58.018 58.200 -0.139 0.000 1.045 315 S CB 1.499 64.606 63.200 -0.155 0.000 0.873 315 S HN 0.311 nan 8.310 nan 0.000 0.516 316 T N 1.120 115.636 114.554 -0.063 0.000 3.031 316 T HA 0.112 4.462 4.350 0.001 0.000 0.254 316 T C 0.158 174.844 174.700 -0.024 0.000 1.060 316 T CA 0.449 62.529 62.100 -0.035 0.000 1.135 316 T CB -0.175 68.677 68.868 -0.026 0.000 0.896 316 T HN 0.730 nan 8.240 nan 0.000 0.472 317 K N 0.433 120.813 120.400 -0.033 0.000 2.523 317 K HA 0.525 4.846 4.320 0.001 0.000 0.257 317 K C -1.610 174.972 176.600 -0.030 0.000 0.932 317 K CA -0.905 55.370 56.287 -0.020 0.000 0.812 317 K CB 1.519 34.012 32.500 -0.013 0.000 1.326 317 K HN 0.075 nan 8.250 nan 0.000 0.433 318 L N 2.634 123.850 121.223 -0.012 0.000 2.556 318 L HA 0.380 4.721 4.340 0.001 0.000 0.243 318 L C -0.582 176.296 176.870 0.014 0.000 1.331 318 L CA -0.688 54.145 54.840 -0.012 0.000 0.927 318 L CB 1.008 43.064 42.059 -0.005 0.000 1.219 318 L HN 0.543 nan 8.230 nan 0.000 0.490 319 R N 1.566 122.070 120.500 0.006 0.000 2.242 319 R HA 0.372 4.713 4.340 0.001 0.000 0.334 319 R C -0.724 175.586 176.300 0.017 0.000 1.071 319 R CA -0.287 55.821 56.100 0.014 0.000 0.922 319 R CB 0.637 30.942 30.300 0.008 0.000 1.023 319 R HN 0.258 nan 8.270 nan 0.000 0.458 320 L N 3.680 124.919 121.223 0.027 0.000 2.257 320 L HA 0.506 4.846 4.340 0.001 0.000 0.290 320 L C -0.413 176.473 176.870 0.027 0.000 1.044 320 L CA -0.160 54.696 54.840 0.027 0.000 0.810 320 L CB 1.304 43.385 42.059 0.037 0.000 1.193 320 L HN 0.769 nan 8.230 nan 0.000 0.425 321 A N 3.145 125.979 122.820 0.023 0.000 2.488 321 A HA 0.449 4.770 4.320 0.001 0.000 0.249 321 A C 0.982 178.582 177.584 0.027 0.000 1.083 321 A CA 0.478 52.532 52.037 0.028 0.000 0.768 321 A CB -0.071 18.942 19.000 0.020 0.000 1.017 321 A HN 0.939 nan 8.150 nan 0.000 0.496 322 T N 0.599 115.177 114.554 0.040 0.000 3.058 322 T HA 0.369 4.720 4.350 0.001 0.000 0.247 322 T C 1.109 175.816 174.700 0.011 0.000 0.987 322 T CA 0.652 62.764 62.100 0.021 0.000 1.062 322 T CB -0.527 68.353 68.868 0.021 0.000 1.048 322 T HN 0.973 nan 8.240 nan 0.000 0.468 323 G N 2.116 110.957 108.800 0.069 0.000 2.535 323 G HA2 0.627 4.588 3.960 0.001 0.000 0.282 323 G HA3 0.627 4.588 3.960 0.001 0.000 0.282 323 G C -0.256 174.689 174.900 0.076 0.000 1.350 323 G CA -0.800 44.353 45.100 0.089 0.000 1.039 323 G HN 0.752 nan 8.290 nan 0.000 0.509 324 L N -2.586 118.694 121.223 0.095 0.000 2.335 324 L HA 0.726 5.066 4.340 0.001 0.000 0.268 324 L C 0.783 177.692 176.870 0.065 0.000 1.016 324 L CA -1.329 53.542 54.840 0.053 0.000 0.805 324 L CB 1.002 43.079 42.059 0.030 0.000 1.311 324 L HN 0.440 nan 8.230 nan 0.000 0.456 325 R N 1.090 121.600 120.500 0.015 0.000 2.638 325 R HA -0.010 4.331 4.340 0.001 0.000 0.268 325 R C -0.759 175.594 176.300 0.088 0.000 1.006 325 R CA 0.230 56.345 56.100 0.025 0.000 1.088 325 R CB 0.109 30.395 30.300 -0.023 0.000 0.950 325 R HN 0.811 nan 8.270 nan 0.000 0.419 326 N N 3.733 122.487 118.700 0.090 0.000 2.392 326 N HA 0.329 5.070 4.740 0.001 0.000 0.283 326 N C -1.209 174.360 175.510 0.098 0.000 1.003 326 N CA -0.517 52.602 53.050 0.115 0.000 0.892 326 N CB 0.788 39.325 38.487 0.082 0.000 1.193 326 N HN 0.337 nan 8.380 nan 0.000 0.487 327 I N 0.000 120.638 120.570 0.114 0.000 2.984 327 I HA 0.000 4.171 4.170 0.001 0.000 0.288 327 I CA 0.000 61.345 61.300 0.075 0.000 1.566 327 I CB 0.000 38.067 38.000 0.112 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494