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 1ruz_1_L DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcKKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTASSWSYIV ETSNSENGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETKG VTAAcSYAGA SSFYRNLLWL DATA SEQUENCE TKKGSSYPKL SKSYVNNKGK EVLVLWGVHH PPTGTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR DQAGRMNYYW TLLEPGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNRGS GSGIITSDAP VHDcNTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVRSTK LRMATGLRNI PAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N -1.228 113.324 114.554 -0.003 0.000 2.778 6 T HA 0.892 5.242 4.350 0.000 0.000 0.293 6 T C -0.723 173.975 174.700 -0.003 0.000 1.144 6 T CA -0.850 61.248 62.100 -0.003 0.000 1.010 6 T CB 1.961 70.826 68.868 -0.004 0.000 1.325 6 T HN 0.419 nan 8.240 nan 0.000 0.515 7 I N -0.109 120.459 120.570 -0.003 0.000 2.743 7 I HA 0.589 4.759 4.170 0.000 0.000 0.292 7 I C -1.658 174.456 176.117 -0.004 0.000 1.343 7 I CA -0.644 60.654 61.300 -0.003 0.000 1.038 7 I CB 1.378 39.377 38.000 -0.001 0.000 1.311 7 I HN 1.035 nan 8.210 nan 0.000 0.426 8 C N 6.601 125.897 119.300 -0.007 0.000 2.634 8 C HA 0.668 5.128 4.460 0.000 0.000 0.313 8 C C -0.505 174.480 174.990 -0.008 0.000 1.198 8 C CA -0.612 58.400 59.018 -0.010 0.000 1.605 8 C CB 1.378 29.105 27.740 -0.022 0.000 2.196 8 C HN 0.474 nan 8.230 nan 0.000 0.486 9 I N 2.357 122.926 120.570 -0.002 0.000 2.354 9 I HA 0.721 4.891 4.170 0.000 0.000 0.292 9 I C 0.718 176.836 176.117 0.001 0.000 0.989 9 I CA 0.709 62.016 61.300 0.011 0.000 1.188 9 I CB 1.100 39.118 38.000 0.030 0.000 1.342 9 I HN 0.921 nan 8.210 nan 0.000 0.457 10 G N 4.685 113.480 108.800 -0.008 0.000 2.827 10 G HA2 0.712 4.672 3.960 0.000 0.000 0.296 10 G HA3 0.712 4.672 3.960 0.000 0.000 0.296 10 G C -1.926 172.980 174.900 0.010 0.000 1.362 10 G CA -0.514 44.528 45.100 -0.097 0.000 0.809 10 G HN 0.412 nan 8.290 nan 0.000 0.522 11 Y N -1.847 118.469 120.300 0.028 0.000 2.524 11 Y HA 0.730 5.280 4.550 0.000 0.000 0.347 11 Y C -0.008 175.930 175.900 0.063 0.000 1.005 11 Y CA -1.578 56.552 58.100 0.050 0.000 1.025 11 Y CB 0.659 39.143 38.460 0.039 0.000 1.275 11 Y HN 0.868 nan 8.280 nan 0.000 0.460 12 H N 1.714 120.896 119.070 0.187 0.000 3.025 12 H HA 0.456 5.012 4.556 0.000 0.000 0.365 12 H C -0.694 174.741 175.328 0.179 0.000 1.204 12 H CA 1.036 57.165 56.048 0.135 0.000 1.406 12 H CB 0.400 30.237 29.762 0.126 0.000 1.355 12 H HN 1.136 nan 8.280 nan 0.000 0.610 13 A N 2.746 124.952 122.820 -1.023 0.000 2.583 13 A HA 0.499 4.819 4.320 0.000 0.000 0.292 13 A C -1.260 175.966 177.584 -0.596 0.000 1.045 13 A CA -0.344 51.360 52.037 -0.556 0.000 0.672 13 A CB 1.044 19.928 19.000 -0.193 0.000 1.283 13 A HN 1.143 nan 8.150 nan 0.000 0.419 14 N N -0.580 117.972 118.700 -0.246 0.000 3.449 14 N HA 0.237 4.977 4.740 0.000 0.000 0.312 14 N C -0.111 175.368 175.510 -0.053 0.000 1.557 14 N CA -0.108 52.877 53.050 -0.109 0.000 0.864 14 N CB 0.111 38.593 38.487 -0.010 0.000 1.799 14 N HN 0.496 nan 8.380 nan 0.000 0.554 15 N N -0.818 117.864 118.700 -0.030 0.000 2.398 15 N HA -0.016 4.724 4.740 0.000 0.000 0.188 15 N C -0.278 175.216 175.510 -0.027 0.000 1.122 15 N CA -0.082 52.954 53.050 -0.024 0.000 0.866 15 N CB -0.037 38.440 38.487 -0.016 0.000 0.970 15 N HN 0.510 nan 8.380 nan 0.000 0.462 16 S N 0.951 116.629 115.700 -0.037 0.000 2.558 16 S HA 0.010 4.480 4.470 0.000 0.000 0.291 16 S C 1.080 175.664 174.600 -0.026 0.000 1.306 16 S CA 0.428 58.601 58.200 -0.044 0.000 1.056 16 S CB 0.367 63.523 63.200 -0.072 0.000 0.836 16 S HN 0.539 nan 8.310 nan 0.000 0.504 17 T N 0.463 115.004 114.554 -0.022 0.000 3.145 17 T HA 0.266 4.616 4.350 0.000 0.000 0.281 17 T C -0.390 174.304 174.700 -0.010 0.000 1.003 17 T CA -0.608 61.483 62.100 -0.014 0.000 0.901 17 T CB -0.080 68.781 68.868 -0.012 0.000 1.112 17 T HN 0.464 nan 8.240 nan 0.000 0.535 18 D N 3.863 124.256 120.400 -0.012 0.000 2.389 18 D HA 0.356 4.996 4.640 0.000 0.000 0.247 18 D C 0.460 176.760 176.300 0.000 0.000 1.128 18 D CA 0.530 54.527 54.000 -0.005 0.000 0.884 18 D CB 1.439 42.236 40.800 -0.004 0.000 1.194 18 D HN 0.531 nan 8.370 nan 0.000 0.441 19 T N -1.721 112.833 114.554 0.001 0.000 2.893 19 T HA 0.674 5.024 4.350 0.000 0.000 0.291 19 T C -0.047 174.654 174.700 0.002 0.000 1.028 19 T CA -0.893 61.208 62.100 0.001 0.000 0.995 19 T CB 1.429 70.296 68.868 -0.002 0.000 1.051 19 T HN 0.191 nan 8.240 nan 0.000 0.470 20 V N -0.968 118.948 119.914 0.002 0.000 3.113 20 V HA 0.825 4.945 4.120 0.000 0.000 0.316 20 V C -1.360 174.731 176.094 -0.005 0.000 1.125 20 V CA -1.018 61.282 62.300 0.000 0.000 1.026 20 V CB 2.103 33.929 31.823 0.006 0.000 1.080 20 V HN 0.948 nan 8.190 nan 0.000 0.444 21 D N 1.046 121.441 120.400 -0.009 0.000 2.340 21 D HA 0.755 5.395 4.640 0.000 0.000 0.240 21 D C -0.232 176.061 176.300 -0.012 0.000 1.001 21 D CA 0.093 54.086 54.000 -0.012 0.000 0.888 21 D CB 2.222 43.012 40.800 -0.017 0.000 1.310 21 D HN 1.093 nan 8.370 nan 0.000 0.474 22 T N -3.497 111.049 114.554 -0.013 0.000 2.887 22 T HA 0.284 4.634 4.350 0.000 0.000 0.292 22 T C 0.963 175.654 174.700 -0.014 0.000 1.087 22 T CA -0.711 61.381 62.100 -0.013 0.000 1.009 22 T CB 1.191 70.052 68.868 -0.012 0.000 1.203 22 T HN 0.072 nan 8.240 nan 0.000 0.518 23 V N 0.636 120.542 119.914 -0.014 0.000 2.515 23 V HA 0.060 4.180 4.120 0.000 0.000 0.250 23 V C 1.764 177.850 176.094 -0.013 0.000 1.058 23 V CA 1.359 63.651 62.300 -0.014 0.000 1.064 23 V CB -1.059 30.756 31.823 -0.013 0.000 0.675 23 V HN 0.795 nan 8.190 nan 0.000 0.461 24 L N -0.331 120.885 121.223 -0.012 0.000 2.375 24 L HA 0.332 4.672 4.340 0.000 0.000 0.215 24 L C 1.145 178.009 176.870 -0.010 0.000 1.108 24 L CA 0.856 55.690 54.840 -0.011 0.000 0.830 24 L CB 0.135 42.188 42.059 -0.011 0.000 0.959 24 L HN 0.547 nan 8.230 nan 0.000 0.457 25 E N -0.040 120.153 120.200 -0.011 0.000 2.352 25 E HA 0.308 4.658 4.350 0.000 0.000 0.280 25 E C -1.234 175.360 176.600 -0.010 0.000 0.930 25 E CA -0.654 55.740 56.400 -0.010 0.000 0.765 25 E CB 1.882 31.577 29.700 -0.009 0.000 1.219 25 E HN -0.081 nan 8.360 nan 0.000 0.434 26 K N 1.916 122.310 120.400 -0.010 0.000 2.139 26 K HA 0.380 4.700 4.320 0.000 0.000 0.243 26 K C -0.301 176.294 176.600 -0.009 0.000 0.983 26 K CA -0.907 55.374 56.287 -0.010 0.000 0.890 26 K CB 0.687 33.180 32.500 -0.012 0.000 1.090 26 K HN 0.543 nan 8.250 nan 0.000 0.445 27 N N 0.582 119.277 118.700 -0.008 0.000 2.667 27 N HA -0.165 4.575 4.740 0.000 0.000 0.263 27 N C -1.344 174.164 175.510 -0.005 0.000 1.038 27 N CA 0.360 53.406 53.050 -0.007 0.000 0.749 27 N CB -0.705 37.778 38.487 -0.007 0.000 0.892 27 N HN 0.183 nan 8.380 nan 0.000 0.546 28 V N 1.423 121.335 119.914 -0.004 0.000 2.394 28 V HA 0.228 4.349 4.120 0.000 0.000 0.282 28 V C 0.851 176.946 176.094 0.002 0.000 1.031 28 V CA -0.434 61.865 62.300 -0.002 0.000 0.881 28 V CB 1.950 33.771 31.823 -0.003 0.000 0.982 28 V HN 0.202 nan 8.190 nan 0.000 0.451 29 T N 5.394 119.951 114.554 0.004 0.000 2.832 29 T HA 0.484 4.834 4.350 0.000 0.000 0.296 29 T C -0.020 174.689 174.700 0.015 0.000 0.968 29 T CA -0.187 61.917 62.100 0.006 0.000 1.107 29 T CB 1.123 69.993 68.868 0.004 0.000 0.916 29 T HN 0.690 nan 8.240 nan 0.000 0.517 30 V N 0.795 120.723 119.914 0.023 0.000 3.046 30 V HA 0.665 4.785 4.120 0.000 0.000 0.316 30 V C 1.310 177.442 176.094 0.064 0.000 1.104 30 V CA -0.488 61.840 62.300 0.047 0.000 1.006 30 V CB 1.232 33.088 31.823 0.054 0.000 1.058 30 V HN 0.863 nan 8.190 nan 0.000 0.440 31 T N -1.306 113.333 114.554 0.141 0.000 2.896 31 T HA 0.092 4.442 4.350 0.000 0.000 0.263 31 T C 0.507 175.223 174.700 0.028 0.000 1.050 31 T CA 1.413 63.624 62.100 0.185 0.000 1.140 31 T CB -0.475 68.676 68.868 0.472 0.000 0.877 31 T HN 0.898 nan 8.240 nan 0.000 0.457 32 H N 0.205 119.312 119.070 0.062 0.000 2.930 32 H HA 0.739 5.295 4.556 0.000 0.000 0.371 32 H C -0.634 174.711 175.328 0.028 0.000 1.169 32 H CA -0.576 55.498 56.048 0.043 0.000 1.157 32 H CB 2.158 31.943 29.762 0.038 0.000 1.789 32 H HN 0.453 nan 8.280 nan 0.000 0.547 33 S N 0.165 115.945 115.700 0.134 0.000 2.615 33 S HA 0.686 5.156 4.470 0.000 0.000 0.268 33 S C -1.216 173.421 174.600 0.062 0.000 1.146 33 S CA -0.509 57.739 58.200 0.081 0.000 0.818 33 S CB 0.918 64.150 63.200 0.053 0.000 1.111 33 S HN 0.949 nan 8.310 nan 0.000 0.465 34 V N -0.760 119.183 119.914 0.049 0.000 2.876 34 V HA 0.691 4.811 4.120 0.000 0.000 0.312 34 V C -0.558 175.561 176.094 0.041 0.000 1.085 34 V CA -0.835 61.491 62.300 0.043 0.000 0.945 34 V CB 1.588 33.436 31.823 0.042 0.000 1.017 34 V HN 1.102 nan 8.190 nan 0.000 0.428 35 N N 2.107 120.831 118.700 0.040 0.000 2.456 35 N HA 0.527 5.267 4.740 0.000 0.000 0.288 35 N C 0.034 175.582 175.510 0.063 0.000 1.059 35 N CA -0.763 52.314 53.050 0.045 0.000 0.946 35 N CB 1.677 40.186 38.487 0.037 0.000 1.150 35 N HN 0.831 nan 8.380 nan 0.000 0.479 36 L N 2.626 123.904 121.223 0.092 0.000 2.693 36 L HA 0.265 4.605 4.340 0.000 0.000 0.235 36 L C -0.201 176.791 176.870 0.203 0.000 1.127 36 L CA -0.093 54.837 54.840 0.150 0.000 0.914 36 L CB 0.347 42.544 42.059 0.229 0.000 1.193 36 L HN 0.475 nan 8.230 nan 0.000 0.502 37 L N 1.171 122.474 121.223 0.133 0.000 2.276 37 L HA 0.391 4.731 4.340 0.000 0.000 0.286 37 L C -0.080 176.845 176.870 0.093 0.000 1.024 37 L CA -0.313 54.602 54.840 0.125 0.000 0.826 37 L CB 1.027 43.120 42.059 0.057 0.000 1.211 37 L HN -0.097 nan 8.230 nan 0.000 0.422 38 E N 2.931 123.195 120.200 0.107 0.000 2.229 38 E HA 0.252 4.602 4.350 0.000 0.000 0.283 38 E C -0.342 176.317 176.600 0.098 0.000 1.030 38 E CA 0.045 56.498 56.400 0.088 0.000 0.836 38 E CB 0.804 30.554 29.700 0.084 0.000 1.068 38 E HN 0.612 nan 8.360 nan 0.000 0.401 39 D N 1.859 122.310 120.400 0.085 0.000 2.582 39 D HA 0.123 4.763 4.640 0.000 0.000 0.246 39 D C -0.742 175.620 176.300 0.103 0.000 1.334 39 D CA -0.380 53.681 54.000 0.100 0.000 0.805 39 D CB -0.042 40.800 40.800 0.071 0.000 1.087 39 D HN 0.110 nan 8.370 nan 0.000 0.499 40 S N -0.101 115.653 115.700 0.090 0.000 2.536 40 S HA 0.675 5.145 4.470 0.000 0.000 0.298 40 S C -0.822 173.839 174.600 0.103 0.000 1.083 40 S CA -0.722 57.502 58.200 0.041 0.000 0.995 40 S CB 1.404 64.603 63.200 -0.001 0.000 1.058 40 S HN 0.606 nan 8.310 nan 0.000 0.488 41 H N -0.342 118.742 119.070 0.022 0.000 2.977 41 H HA 0.660 5.216 4.556 0.000 0.000 0.350 41 H C -0.424 174.904 175.328 0.000 0.000 1.238 41 H CA -0.981 55.079 56.048 0.019 0.000 1.124 41 H CB 0.185 29.970 29.762 0.038 0.000 1.866 41 H HN 0.435 nan 8.280 nan 0.000 0.550 45 K N 0.392 120.784 120.400 -0.013 0.000 2.435 45 K HA 0.621 4.941 4.320 0.000 0.000 0.251 45 K C -0.815 175.773 176.600 -0.020 0.000 0.954 45 K CA -0.852 55.376 56.287 -0.098 0.000 0.820 45 K CB 2.624 34.958 32.500 -0.277 0.000 1.292 45 K HN -0.035 nan 8.250 nan 0.000 0.436 46 L N 2.654 123.883 121.223 0.011 0.000 2.283 46 L HA 0.276 4.616 4.340 0.000 0.000 0.287 46 L C -0.230 176.708 176.870 0.113 0.000 1.073 46 L CA -0.638 54.256 54.840 0.090 0.000 0.822 46 L CB 0.196 42.320 42.059 0.109 0.000 1.186 46 L HN 0.642 nan 8.230 nan 0.000 0.436 47 c N 2.504 121.187 118.600 0.140 0.000 2.548 47 c HA 0.474 5.044 4.570 0.000 0.000 0.412 47 c C 1.022 175.202 174.090 0.151 0.000 1.588 47 c CA -0.837 55.564 56.329 0.120 0.000 1.861 47 c CB 1.739 44.299 42.510 0.083 0.000 1.983 47 c HN 0.758 nan 8.230 nan 0.000 0.497 48 K N 0.085 120.543 120.400 0.097 0.000 2.842 48 K HA 0.219 4.539 4.320 0.000 0.000 0.310 48 K C 0.229 176.890 176.600 0.102 0.000 0.992 48 K CA -0.564 55.772 56.287 0.080 0.000 1.207 48 K CB -0.064 32.458 32.500 0.037 0.000 1.478 48 K HN 0.392 nan 8.250 nan 0.000 0.601 49 K N 1.154 121.570 120.400 0.027 0.000 4.056 49 K HA -0.308 4.013 4.320 0.000 0.000 0.249 49 K C 0.763 177.365 176.600 0.004 0.000 0.670 49 K CA 0.713 57.006 56.287 0.011 0.000 0.562 49 K CB -1.599 30.903 32.500 0.003 0.000 1.802 49 K HN 0.901 nan 8.250 nan 0.000 0.423 50 G N -0.015 108.791 108.800 0.009 0.000 2.640 50 G HA2 -0.336 3.624 3.960 0.000 0.000 0.226 50 G HA3 -0.336 3.624 3.960 0.000 0.000 0.226 50 G C 0.274 175.172 174.900 -0.004 0.000 1.222 50 G CA 0.131 45.232 45.100 0.002 0.000 0.729 50 G HN 0.273 nan 8.290 nan 0.000 0.516 51 I N 2.861 123.424 120.570 -0.011 0.000 2.692 51 I HA 0.543 4.713 4.170 0.000 0.000 0.284 51 I C 1.069 177.170 176.117 -0.025 0.000 1.159 51 I CA 0.489 61.774 61.300 -0.026 0.000 1.423 51 I CB 1.159 39.129 38.000 -0.049 0.000 1.380 51 I HN 0.629 nan 8.210 nan 0.000 0.580 52 A N 7.857 130.650 122.820 -0.044 0.000 2.269 52 A HA 0.805 5.125 4.320 0.000 0.000 0.319 52 A C -2.331 175.151 177.584 -0.170 0.000 1.110 52 A CA -1.429 50.558 52.037 -0.082 0.000 0.847 52 A CB 0.117 19.078 19.000 -0.064 0.000 1.161 52 A HN 0.565 nan 8.150 nan 0.000 0.497 53 P HA 0.330 nan 4.420 nan 0.000 0.279 53 P C -1.031 176.065 177.300 -0.340 0.000 1.282 53 P CA -0.283 62.451 63.100 -0.611 0.000 0.788 53 P CB 0.665 31.693 31.700 -1.120 0.000 1.139 54 L N 0.511 121.496 121.223 -0.396 0.000 2.318 54 L HA 0.315 4.655 4.340 0.000 0.000 0.277 54 L C -0.045 176.559 176.870 -0.443 0.000 1.008 54 L CA -0.257 54.338 54.840 -0.409 0.000 0.846 54 L CB 0.641 42.316 42.059 -0.640 0.000 1.220 54 L HN 0.228 nan 8.230 nan 0.000 0.423 55 Q N 4.615 124.220 119.800 -0.325 0.000 2.293 55 Q HA 0.300 4.640 4.340 0.000 0.000 0.251 55 Q C 0.244 176.053 176.000 -0.319 0.000 0.930 55 Q CA -0.220 55.419 55.803 -0.273 0.000 0.893 55 Q CB 1.989 30.622 28.738 -0.175 0.000 1.215 55 Q HN 0.772 nan 8.270 nan 0.000 0.425 56 L N 1.271 122.320 121.223 -0.291 0.000 2.638 56 L HA 0.158 4.498 4.340 0.000 0.000 0.232 56 L C 1.323 178.097 176.870 -0.160 0.000 1.099 56 L CA 0.389 55.062 54.840 -0.279 0.000 0.883 56 L CB -0.242 41.643 42.059 -0.291 0.000 1.136 56 L HN 1.063 nan 8.230 nan 0.000 0.492 57 G N 2.550 111.270 108.800 -0.133 0.000 2.692 57 G HA2 -0.436 3.524 3.960 0.000 0.000 0.339 57 G HA3 -0.436 3.524 3.960 0.000 0.000 0.339 57 G C 1.078 175.939 174.900 -0.064 0.000 1.226 57 G CA 0.954 46.004 45.100 -0.084 0.000 0.979 57 G HN 0.382 nan 8.290 nan 0.000 0.549 58 K N 0.794 121.166 120.400 -0.047 0.000 2.486 58 K HA 0.172 4.492 4.320 0.000 0.000 0.194 58 K C 0.997 177.580 176.600 -0.028 0.000 1.033 58 K CA 1.019 57.288 56.287 -0.029 0.000 1.004 58 K CB -0.650 31.842 32.500 -0.014 0.000 0.798 58 K HN 0.495 nan 8.250 nan 0.000 0.495 59 c N 2.294 120.868 118.600 -0.043 0.000 2.345 59 c HA 0.429 4.999 4.570 0.000 0.000 0.370 59 c C 0.378 174.443 174.090 -0.043 0.000 1.209 59 c CA -0.910 55.401 56.329 -0.031 0.000 2.133 59 c CB 1.059 43.557 42.510 -0.020 0.000 2.293 59 c HN 0.657 nan 8.230 nan 0.000 0.544 60 N N -0.248 118.445 118.700 -0.011 0.000 2.545 60 N HA 0.434 5.174 4.740 0.000 0.000 0.289 60 N C 0.559 176.102 175.510 0.055 0.000 1.279 60 N CA -0.828 52.220 53.050 -0.003 0.000 0.824 60 N CB 0.161 38.657 38.487 0.016 0.000 1.395 60 N HN 0.327 nan 8.380 nan 0.000 0.526 61 I N -0.230 120.382 120.570 0.070 0.000 2.185 61 I HA -0.299 3.871 4.170 0.000 0.000 0.246 61 I C 2.237 178.442 176.117 0.145 0.000 1.088 61 I CA 2.013 63.404 61.300 0.151 0.000 1.347 61 I CB -2.031 35.979 38.000 0.016 0.000 1.041 61 I HN 0.776 nan 8.210 nan 0.000 0.415 62 A N 1.128 124.012 122.820 0.107 0.000 1.851 62 A HA -0.138 4.182 4.320 0.000 0.000 0.216 62 A C 2.567 180.134 177.584 -0.028 0.000 1.195 62 A CA 2.218 54.249 52.037 -0.010 0.000 0.622 62 A CB -1.478 17.368 19.000 -0.257 0.000 0.831 62 A HN 0.427 nan 8.150 nan 0.000 0.444 63 G N -1.297 107.496 108.800 -0.012 0.000 2.514 63 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 63 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 63 G C 1.348 176.288 174.900 0.067 0.000 1.198 63 G CA 1.386 46.491 45.100 0.008 0.000 0.780 63 G HN 0.714 nan 8.290 nan 0.000 0.565 64 W N 1.499 122.740 121.300 -0.098 0.000 2.298 64 W HA -0.151 4.509 4.660 0.000 0.000 0.328 64 W C 2.430 178.905 176.519 -0.074 0.000 1.259 64 W CA 1.983 59.270 57.345 -0.098 0.000 1.251 64 W CB -0.890 28.481 29.460 -0.149 0.000 1.161 64 W HN 0.155 nan 8.180 nan 0.000 0.466 65 L N 0.010 121.017 121.223 -0.359 0.000 2.046 65 L HA -0.244 4.096 4.340 0.000 0.000 0.208 65 L C 2.698 179.449 176.870 -0.199 0.000 1.077 65 L CA 1.391 55.904 54.840 -0.545 0.000 0.747 65 L CB -1.084 40.661 42.059 -0.524 0.000 0.896 65 L HN 0.093 nan 8.230 nan 0.000 0.432 66 L N -0.435 120.670 121.223 -0.197 0.000 2.141 66 L HA -0.074 4.266 4.340 0.000 0.000 0.209 66 L C 1.432 178.178 176.870 -0.208 0.000 1.094 66 L CA 1.050 55.698 54.840 -0.320 0.000 0.763 66 L CB -0.533 41.106 42.059 -0.700 0.000 0.908 66 L HN 0.590 nan 8.230 nan 0.000 0.437 67 G N 0.107 108.853 108.800 -0.091 0.000 2.131 67 G HA2 -0.248 3.712 3.960 0.000 0.000 0.201 67 G HA3 -0.248 3.712 3.960 0.000 0.000 0.201 67 G C 0.159 175.109 174.900 0.083 0.000 1.000 67 G CA -0.029 45.061 45.100 -0.016 0.000 0.680 67 G HN 0.379 nan 8.290 nan 0.000 0.514 68 N N 0.806 119.593 118.700 0.145 0.000 2.225 68 N HA 0.029 4.769 4.740 0.000 0.000 0.257 68 N C -0.260 175.257 175.510 0.012 0.000 1.252 68 N CA 0.138 53.290 53.050 0.171 0.000 0.833 68 N CB 0.955 39.517 38.487 0.124 0.000 1.068 68 N HN 0.087 nan 8.380 nan 0.000 0.468 69 P HA -0.185 nan 4.420 nan 0.000 0.216 69 P C 0.729 177.931 177.300 -0.162 0.000 1.167 69 P CA 1.594 64.585 63.100 -0.181 0.000 0.914 69 P CB 0.153 31.761 31.700 -0.153 0.000 0.793 70 E N -1.342 118.828 120.200 -0.050 0.000 2.396 70 E HA -0.120 4.230 4.350 0.000 0.000 0.200 70 E C 0.620 177.214 176.600 -0.011 0.000 1.023 70 E CA 0.811 57.209 56.400 -0.004 0.000 0.857 70 E CB -0.783 28.932 29.700 0.026 0.000 0.775 70 E HN 0.317 nan 8.360 nan 0.000 0.525 71 c N 1.934 120.525 118.600 -0.015 0.000 2.339 71 c HA 0.222 4.792 4.570 0.000 0.000 0.361 71 c C 1.308 175.399 174.090 0.001 0.000 1.378 71 c CA -1.019 55.314 56.329 0.007 0.000 1.763 71 c CB -0.969 41.570 42.510 0.049 0.000 2.632 71 c HN 0.206 nan 8.230 nan 0.000 0.576 72 D N 0.871 121.251 120.400 -0.034 0.000 2.234 72 D HA -0.032 4.608 4.640 0.000 0.000 0.205 72 D C 2.054 178.350 176.300 -0.008 0.000 0.962 72 D CA 0.861 54.835 54.000 -0.044 0.000 0.855 72 D CB 0.186 40.938 40.800 -0.079 0.000 0.951 72 D HN 0.513 nan 8.370 nan 0.000 0.500 73 L N 0.622 121.844 121.223 -0.001 0.000 2.043 73 L HA -0.184 4.156 4.340 0.000 0.000 0.212 73 L C 2.460 179.338 176.870 0.013 0.000 1.075 73 L CA 0.926 55.766 54.840 0.001 0.000 0.752 73 L CB -0.417 41.633 42.059 -0.015 0.000 0.891 73 L HN 0.046 nan 8.230 nan 0.000 0.432 74 L N -0.850 120.388 121.223 0.025 0.000 2.275 74 L HA -0.188 4.152 4.340 0.000 0.000 0.215 74 L C 2.436 179.419 176.870 0.188 0.000 1.119 74 L CA 0.559 55.441 54.840 0.070 0.000 0.790 74 L CB -0.584 41.517 42.059 0.071 0.000 0.919 74 L HN 0.287 nan 8.230 nan 0.000 0.443 75 L N -0.023 121.273 121.223 0.121 0.000 2.089 75 L HA -0.259 4.081 4.340 0.000 0.000 0.213 75 L C 2.477 179.413 176.870 0.110 0.000 1.079 75 L CA 1.897 56.787 54.840 0.082 0.000 0.758 75 L CB -1.003 41.040 42.059 -0.025 0.000 0.891 75 L HN 0.373 nan 8.230 nan 0.000 0.433 76 T N -1.306 113.312 114.554 0.106 0.000 3.067 76 T HA 0.210 4.560 4.350 0.000 0.000 0.261 76 T C 0.940 175.750 174.700 0.184 0.000 1.110 76 T CA 0.403 62.571 62.100 0.113 0.000 1.113 76 T CB -0.194 68.717 68.868 0.071 0.000 0.917 76 T HN 0.336 nan 8.240 nan 0.000 0.499 77 A N 1.872 124.835 122.820 0.240 0.000 2.483 77 A HA 0.475 4.795 4.320 0.000 0.000 0.238 77 A C 1.320 179.208 177.584 0.507 0.000 1.070 77 A CA 0.153 52.373 52.037 0.305 0.000 0.770 77 A CB 0.199 19.349 19.000 0.249 0.000 1.008 77 A HN 0.441 nan 8.150 nan 0.000 0.497 78 S N -0.850 115.111 115.700 0.435 0.000 2.612 78 S HA 0.287 4.757 4.470 0.000 0.000 0.278 78 S C 0.284 174.945 174.600 0.102 0.000 1.082 78 S CA 0.608 59.088 58.200 0.468 0.000 1.185 78 S CB -0.462 62.937 63.200 0.333 0.000 1.077 78 S HN 1.972 nan 8.310 nan 0.000 0.585 79 S N 0.228 115.939 115.700 0.018 0.000 2.546 79 S HA 0.852 5.322 4.470 0.000 0.000 0.274 79 S C -1.253 173.256 174.600 -0.151 0.000 1.121 79 S CA -0.792 57.164 58.200 -0.406 0.000 0.887 79 S CB 1.258 64.292 63.200 -0.277 0.000 1.094 79 S HN 1.036 nan 8.310 nan 0.000 0.474 80 W N -0.036 121.180 121.300 -0.141 0.000 3.005 80 W HA 0.688 5.348 4.660 0.000 0.000 0.343 80 W C 0.287 176.723 176.519 -0.138 0.000 1.243 80 W CA -0.312 56.925 57.345 -0.180 0.000 1.186 80 W CB 0.391 29.694 29.460 -0.261 0.000 1.453 80 W HN 0.682 nan 8.180 nan 0.000 0.575 81 S N -0.501 115.237 115.700 0.063 0.000 2.497 81 S HA 0.354 4.824 4.470 0.000 0.000 0.218 81 S C -0.381 174.423 174.600 0.339 0.000 1.023 81 S CA 0.738 59.003 58.200 0.109 0.000 0.913 81 S CB -0.288 62.984 63.200 0.120 0.000 0.800 81 S HN 0.978 nan 8.310 nan 0.000 0.505 82 Y N -1.241 119.195 120.300 0.226 0.000 2.522 82 Y HA 0.610 5.160 4.550 0.000 0.000 0.326 82 Y C -1.550 174.311 175.900 -0.066 0.000 1.198 82 Y CA -1.796 56.367 58.100 0.106 0.000 1.112 82 Y CB 0.102 38.562 38.460 -0.000 0.000 1.342 82 Y HN -0.027 nan 8.280 nan 0.000 0.460 83 I N 3.473 123.984 120.570 -0.098 0.000 2.472 83 I HA 0.533 4.703 4.170 0.000 0.000 0.290 83 I C -0.588 175.415 176.117 -0.190 0.000 1.016 83 I CA -1.209 59.863 61.300 -0.380 0.000 1.348 83 I CB 1.436 39.118 38.000 -0.530 0.000 1.417 83 I HN 0.512 nan 8.210 nan 0.000 0.521 84 V N 5.806 125.562 119.914 -0.264 0.000 2.443 84 V HA 0.320 4.440 4.120 0.000 0.000 0.293 84 V C -0.157 175.832 176.094 -0.176 0.000 1.021 84 V CA -0.694 61.515 62.300 -0.152 0.000 0.848 84 V CB 1.373 33.131 31.823 -0.108 0.000 0.998 84 V HN 0.708 nan 8.190 nan 0.000 0.424 85 E N 2.091 122.209 120.200 -0.136 0.000 2.232 85 E HA 0.716 5.066 4.350 0.000 0.000 0.265 85 E C -0.090 176.460 176.600 -0.084 0.000 1.001 85 E CA -0.440 55.889 56.400 -0.119 0.000 0.870 85 E CB 2.310 31.948 29.700 -0.105 0.000 1.175 85 E HN 0.837 nan 8.360 nan 0.000 0.407 86 T N -2.655 111.858 114.554 -0.068 0.000 2.724 86 T HA 0.234 4.584 4.350 0.000 0.000 0.274 86 T C 0.782 175.461 174.700 -0.035 0.000 0.984 86 T CA -0.662 61.409 62.100 -0.047 0.000 1.024 86 T CB 1.181 70.024 68.868 -0.042 0.000 1.320 86 T HN 0.188 nan 8.240 nan 0.000 0.555 87 S N 0.577 116.263 115.700 -0.023 0.000 2.515 87 S HA 0.042 4.512 4.470 0.000 0.000 0.231 87 S C 0.475 175.066 174.600 -0.014 0.000 0.987 87 S CA 0.654 58.845 58.200 -0.015 0.000 0.936 87 S CB -0.577 62.619 63.200 -0.007 0.000 0.766 87 S HN 0.750 nan 8.310 nan 0.000 0.528 88 N N 0.555 119.245 118.700 -0.018 0.000 2.599 88 N HA 0.219 4.959 4.740 0.000 0.000 0.309 88 N C -1.138 174.360 175.510 -0.020 0.000 1.743 88 N CA -0.088 52.953 53.050 -0.015 0.000 0.918 88 N CB 1.240 39.721 38.487 -0.011 0.000 1.339 88 N HN -0.089 nan 8.380 nan 0.000 0.493 89 S N 1.020 116.705 115.700 -0.026 0.000 3.315 89 S HA 0.055 4.525 4.470 0.000 0.000 0.195 89 S C 0.771 175.359 174.600 -0.020 0.000 1.394 89 S CA -0.567 57.614 58.200 -0.031 0.000 0.983 89 S CB -0.157 63.016 63.200 -0.045 0.000 1.370 89 S HN 0.441 nan 8.310 nan 0.000 0.491 90 E N 0.298 120.490 120.200 -0.014 0.000 2.526 90 E HA 0.097 4.447 4.350 0.000 0.000 0.208 90 E C -0.479 176.116 176.600 -0.008 0.000 0.997 90 E CA -0.297 56.097 56.400 -0.010 0.000 0.961 90 E CB -0.017 29.679 29.700 -0.006 0.000 1.030 90 E HN 0.465 nan 8.360 nan 0.000 0.483 91 N N 1.380 120.077 118.700 -0.005 0.000 2.521 91 N HA 0.213 4.953 4.740 0.000 0.000 0.236 91 N C -0.212 175.299 175.510 0.001 0.000 1.067 91 N CA -0.210 52.842 53.050 0.003 0.000 0.939 91 N CB 1.399 39.891 38.487 0.009 0.000 1.201 91 N HN 0.224 nan 8.380 nan 0.000 0.511 92 G N 0.755 109.548 108.800 -0.012 0.000 2.673 92 G HA2 0.004 3.964 3.960 0.000 0.000 0.185 92 G HA3 0.004 3.964 3.960 0.000 0.000 0.185 92 G C -0.149 174.719 174.900 -0.054 0.000 1.731 92 G CA 0.008 45.081 45.100 -0.046 0.000 0.788 92 G HN 0.256 nan 8.290 nan 0.000 0.793 93 T N 1.865 116.343 114.554 -0.127 0.000 2.848 93 T HA 0.265 4.615 4.350 0.000 0.000 0.283 93 T C 1.639 176.365 174.700 0.043 0.000 0.919 93 T CA 0.268 62.286 62.100 -0.136 0.000 1.071 93 T CB -0.169 68.544 68.868 -0.258 0.000 0.912 93 T HN 0.582 nan 8.240 nan 0.000 0.570 94 c N 2.833 121.526 118.600 0.155 0.000 2.457 94 c HA 0.133 4.703 4.570 0.000 0.000 0.278 94 c C 1.130 175.321 174.090 0.167 0.000 1.309 94 c CA -0.519 55.876 56.329 0.110 0.000 1.735 94 c CB -1.213 41.321 42.510 0.039 0.000 1.992 94 c HN 0.710 nan 8.230 nan 0.000 0.493 95 Y N 5.214 125.593 120.300 0.131 0.000 2.367 95 Y HA 0.475 5.026 4.550 0.000 0.000 0.342 95 Y C -2.038 173.970 175.900 0.179 0.000 0.979 95 Y CA -3.412 54.776 58.100 0.147 0.000 1.161 95 Y CB 0.326 38.888 38.460 0.169 0.000 1.155 95 Y HN 0.191 nan 8.280 nan 0.000 0.503 96 P HA 0.178 nan 4.420 nan 0.000 0.264 96 P C 0.095 177.313 177.300 -0.137 0.000 1.173 96 P CA 1.028 63.999 63.100 -0.216 0.000 0.761 96 P CB 0.870 32.409 31.700 -0.268 0.000 0.794 97 G N 1.443 110.252 108.800 0.014 0.000 2.344 97 G HA2 0.247 4.207 3.960 0.000 0.000 0.282 97 G HA3 0.247 4.207 3.960 0.000 0.000 0.282 97 G C -2.147 172.811 174.900 0.096 0.000 1.281 97 G CA -0.570 44.576 45.100 0.076 0.000 0.877 97 G HN 0.457 nan 8.290 nan 0.000 0.494 98 D N -0.767 119.687 120.400 0.091 0.000 2.457 98 D HA 0.619 5.259 4.640 0.000 0.000 0.240 98 D C -1.328 175.021 176.300 0.081 0.000 1.041 98 D CA -0.139 53.903 54.000 0.069 0.000 0.861 98 D CB 2.204 43.024 40.800 0.033 0.000 1.394 98 D HN 0.300 nan 8.370 nan 0.000 0.473 99 F N 2.744 122.645 119.950 -0.082 0.000 2.310 99 F HA 0.355 4.882 4.527 0.000 0.000 0.365 99 F C -0.348 175.433 175.800 -0.032 0.000 1.080 99 F CA -1.104 56.825 58.000 -0.118 0.000 1.187 99 F CB 0.292 39.096 39.000 -0.326 0.000 1.465 99 F HN 0.170 nan 8.300 nan 0.000 0.496 100 I N 5.435 126.093 120.570 0.146 0.000 2.821 100 I HA -0.140 4.030 4.170 0.000 0.000 0.294 100 I C 0.552 176.906 176.117 0.395 0.000 1.210 100 I CA 0.476 61.875 61.300 0.166 0.000 1.430 100 I CB -0.133 37.873 38.000 0.010 0.000 1.356 100 I HN 0.546 nan 8.210 nan 0.000 0.563 101 D N 4.282 124.882 120.400 0.333 0.000 2.708 101 D HA -0.304 4.336 4.640 0.000 0.000 0.236 101 D C 0.832 177.437 176.300 0.509 0.000 1.146 101 D CA 0.618 54.861 54.000 0.404 0.000 0.662 101 D CB -1.138 39.905 40.800 0.406 0.000 1.059 101 D HN 0.664 nan 8.370 nan 0.000 0.428 102 Y N 0.836 121.206 120.300 0.117 0.000 2.163 102 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 102 Y C 2.034 177.797 175.900 -0.228 0.000 1.136 102 Y CA 2.265 60.210 58.100 -0.257 0.000 1.147 102 Y CB -0.009 38.211 38.460 -0.399 0.000 0.987 102 Y HN -0.003 nan 8.280 nan 0.000 0.509 103 E N 0.312 120.398 120.200 -0.190 0.000 2.085 103 E HA -0.187 4.163 4.350 0.000 0.000 0.194 103 E C 2.080 178.567 176.600 -0.189 0.000 0.994 103 E CA 1.625 57.863 56.400 -0.269 0.000 0.801 103 E CB -0.251 29.384 29.700 -0.108 0.000 0.743 103 E HN 0.457 nan 8.360 nan 0.000 0.453 104 E N 0.007 120.198 120.200 -0.014 0.000 2.204 104 E HA -0.148 4.202 4.350 0.000 0.000 0.195 104 E C 2.052 178.598 176.600 -0.089 0.000 0.990 104 E CA 0.436 56.875 56.400 0.066 0.000 0.821 104 E CB -0.135 29.740 29.700 0.293 0.000 0.750 104 E HN 0.191 nan 8.360 nan 0.000 0.477 105 L N 1.252 122.283 121.223 -0.321 0.000 2.027 105 L HA -0.130 4.210 4.340 0.000 0.000 0.206 105 L C 2.273 178.822 176.870 -0.535 0.000 1.074 105 L CA 1.599 55.953 54.840 -0.809 0.000 0.745 105 L CB -0.200 41.199 42.059 -1.100 0.000 0.898 105 L HN -0.091 nan 8.230 nan 0.000 0.433 106 R N -0.532 119.661 120.500 -0.511 0.000 2.083 106 R HA -0.226 4.114 4.340 0.000 0.000 0.237 106 R C 2.225 178.374 176.300 -0.251 0.000 1.137 106 R CA 1.585 57.440 56.100 -0.409 0.000 0.951 106 R CB -0.456 29.549 30.300 -0.491 0.000 0.851 106 R HN 0.359 nan 8.270 nan 0.000 0.434 107 E N 0.630 120.708 120.200 -0.204 0.000 2.118 107 E HA -0.199 4.151 4.350 0.000 0.000 0.195 107 E C 2.021 178.570 176.600 -0.086 0.000 0.992 107 E CA 1.374 57.706 56.400 -0.114 0.000 0.804 107 E CB 0.062 29.721 29.700 -0.067 0.000 0.741 107 E HN 0.191 nan 8.360 nan 0.000 0.458 108 Q N -0.318 119.412 119.800 -0.116 0.000 2.050 108 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 108 Q C 2.100 178.064 176.000 -0.060 0.000 0.980 108 Q CA 0.805 56.563 55.803 -0.076 0.000 0.840 108 Q CB -0.396 28.263 28.738 -0.133 0.000 0.898 108 Q HN 0.332 nan 8.270 nan 0.000 0.424 109 L N 0.905 122.060 121.223 -0.112 0.000 2.187 109 L HA -0.117 4.223 4.340 0.000 0.000 0.213 109 L C 2.097 178.982 176.870 0.024 0.000 1.100 109 L CA 1.301 56.117 54.840 -0.040 0.000 0.765 109 L CB -1.114 40.893 42.059 -0.087 0.000 0.904 109 L HN 0.144 nan 8.230 nan 0.000 0.437 110 S N -0.211 115.479 115.700 -0.018 0.000 2.500 110 S HA -0.087 4.383 4.470 0.000 0.000 0.239 110 S C 1.558 176.184 174.600 0.043 0.000 0.989 110 S CA 1.123 59.328 58.200 0.008 0.000 0.951 110 S CB -0.102 63.081 63.200 -0.028 0.000 0.759 110 S HN 0.643 nan 8.310 nan 0.000 0.523 111 S N 0.045 115.772 115.700 0.045 0.000 2.651 111 S HA 0.390 4.860 4.470 0.000 0.000 0.246 111 S C -0.180 174.456 174.600 0.060 0.000 1.039 111 S CA -0.572 57.656 58.200 0.046 0.000 1.013 111 S CB 0.258 63.477 63.200 0.032 0.000 0.861 111 S HN 0.026 nan 8.310 nan 0.000 0.485 112 V N 2.941 122.921 119.914 0.109 0.000 2.384 112 V HA 0.463 4.583 4.120 0.000 0.000 0.287 112 V C 0.993 177.134 176.094 0.077 0.000 1.020 112 V CA -0.112 62.258 62.300 0.116 0.000 0.850 112 V CB 1.584 33.528 31.823 0.201 0.000 0.987 112 V HN 0.599 nan 8.190 nan 0.000 0.436 113 S N 2.209 117.797 115.700 -0.186 0.000 2.502 113 S HA 0.253 4.723 4.470 0.000 0.000 0.215 113 S C 0.528 174.433 174.600 -1.158 0.000 1.009 113 S CA 0.331 58.202 58.200 -0.549 0.000 0.908 113 S CB 0.249 63.256 63.200 -0.323 0.000 0.801 113 S HN 1.077 nan 8.310 nan 0.000 0.505 114 S N 0.485 115.698 115.700 -0.811 0.000 2.597 114 S HA 0.701 5.171 4.470 0.000 0.000 0.274 114 S C -1.249 173.255 174.600 -0.159 0.000 1.132 114 S CA -1.049 56.678 58.200 -0.789 0.000 0.835 114 S CB 0.931 63.852 63.200 -0.465 0.000 1.092 114 S HN 0.783 nan 8.310 nan 0.000 0.457 115 F N -0.948 119.019 119.950 0.029 0.000 2.754 115 F HA 0.942 5.469 4.527 0.000 0.000 0.320 115 F C -1.414 174.505 175.800 0.199 0.000 1.156 115 F CA -1.786 56.315 58.000 0.167 0.000 0.950 115 F CB 0.253 39.419 39.000 0.276 0.000 1.388 115 F HN 0.608 nan 8.300 nan 0.000 0.485 116 E N 1.022 121.467 120.200 0.408 0.000 2.220 116 E HA 0.305 4.655 4.350 0.000 0.000 0.256 116 E C -1.046 175.593 176.600 0.066 0.000 0.881 116 E CA -0.657 55.880 56.400 0.228 0.000 0.766 116 E CB 1.881 31.702 29.700 0.201 0.000 1.187 116 E HN 0.597 nan 8.360 nan 0.000 0.419 117 K N 3.732 124.070 120.400 -0.103 0.000 2.298 117 K HA 0.413 4.733 4.320 0.000 0.000 0.280 117 K C -0.997 175.556 176.600 -0.079 0.000 1.032 117 K CA -0.330 55.749 56.287 -0.346 0.000 0.958 117 K CB 0.384 32.671 32.500 -0.355 0.000 0.978 117 K HN 0.480 nan 8.250 nan 0.000 0.472 118 F N 0.666 120.448 119.950 -0.281 0.000 2.615 118 F HA 0.233 4.760 4.527 0.000 0.000 0.312 118 F C -0.989 174.631 175.800 -0.300 0.000 1.119 118 F CA -1.122 56.773 58.000 -0.175 0.000 0.979 118 F CB 1.086 39.997 39.000 -0.149 0.000 1.266 118 F HN 0.564 nan 8.300 nan 0.000 0.444 119 E N 4.900 124.936 120.200 -0.272 0.000 2.271 119 E HA 0.050 4.400 4.350 0.000 0.000 0.255 119 E C 0.835 177.275 176.600 -0.267 0.000 1.177 119 E CA 0.010 55.928 56.400 -0.804 0.000 0.946 119 E CB 0.445 29.747 29.700 -0.663 0.000 1.009 119 E HN 0.901 nan 8.360 nan 0.000 0.451 120 I N 4.607 124.859 120.570 -0.530 0.000 2.353 120 I HA -0.102 4.068 4.170 0.000 0.000 0.248 120 I C 0.025 176.082 176.117 -0.099 0.000 1.119 120 I CA 0.920 61.974 61.300 -0.410 0.000 1.417 120 I CB 0.291 37.675 38.000 -1.027 0.000 1.078 120 I HN 0.431 nan 8.210 nan 0.000 0.421 121 F N 1.874 121.800 119.950 -0.041 0.000 2.564 121 F HA 0.379 4.906 4.527 0.000 0.000 0.368 121 F C -2.320 173.549 175.800 0.116 0.000 1.127 121 F CA -2.359 55.660 58.000 0.032 0.000 1.170 121 F CB 0.725 39.806 39.000 0.134 0.000 1.397 121 F HN -0.154 nan 8.300 nan 0.000 0.493 122 P HA -0.116 nan 4.420 nan 0.000 0.259 122 P C 0.804 178.141 177.300 0.062 0.000 1.163 122 P CA 0.488 63.704 63.100 0.193 0.000 0.760 122 P CB 0.795 32.562 31.700 0.111 0.000 0.762 123 K N 3.018 123.326 120.400 -0.153 0.000 2.020 123 K HA -0.149 4.171 4.320 0.000 0.000 0.212 123 K C 0.516 177.085 176.600 -0.051 0.000 1.050 123 K CA 1.878 57.938 56.287 -0.379 0.000 0.929 123 K CB -0.329 31.650 32.500 -0.868 0.000 0.714 123 K HN 0.553 nan 8.250 nan 0.000 0.443 124 T N -1.295 113.250 114.554 -0.016 0.000 3.145 124 T HA 0.367 4.717 4.350 0.000 0.000 0.348 124 T C 0.114 174.813 174.700 -0.002 0.000 1.299 124 T CA -0.139 61.965 62.100 0.006 0.000 1.037 124 T CB 1.169 70.050 68.868 0.021 0.000 1.122 124 T HN 0.270 nan 8.240 nan 0.000 0.600 125 S N 2.149 117.824 115.700 -0.042 0.000 6.547 125 S HA -0.068 4.402 4.470 0.000 0.000 0.076 125 S C 1.300 175.770 174.600 -0.217 0.000 1.283 125 S CA 0.452 58.598 58.200 -0.091 0.000 1.275 125 S CB -0.824 62.342 63.200 -0.057 0.000 1.550 125 S HN 0.501 nan 8.310 nan 0.000 0.510 126 S N 0.353 115.817 115.700 -0.392 0.000 2.603 126 S HA 0.243 4.713 4.470 0.000 0.000 0.220 126 S C -0.278 173.590 174.600 -1.220 0.000 0.967 126 S CA 0.131 57.821 58.200 -0.850 0.000 0.920 126 S CB -0.401 62.136 63.200 -1.105 0.000 0.773 126 S HN 0.660 nan 8.310 nan 0.000 0.529 127 W N 2.659 123.886 121.300 -0.122 0.000 1.602 127 W HA 0.356 5.016 4.660 0.000 0.000 0.294 127 W C -2.735 173.749 176.519 -0.058 0.000 0.838 127 W CA -1.861 55.426 57.345 -0.097 0.000 2.320 127 W CB 0.502 29.885 29.460 -0.129 0.000 2.318 127 W HN 0.013 nan 8.180 nan 0.000 0.467 128 P HA 0.209 nan 4.420 nan 0.000 0.282 128 P C 0.451 177.749 177.300 -0.002 0.000 1.287 128 P CA 0.065 63.173 63.100 0.013 0.000 0.792 128 P CB 1.016 32.692 31.700 -0.039 0.000 1.163 129 N N -3.017 115.629 118.700 -0.090 0.000 2.922 129 N HA -0.181 4.559 4.740 0.000 0.000 0.224 129 N C 0.061 175.317 175.510 -0.424 0.000 0.833 129 N CA 1.673 54.582 53.050 -0.236 0.000 1.103 129 N CB -1.488 36.833 38.487 -0.276 0.000 1.000 129 N HN 0.666 nan 8.380 nan 0.000 0.621 130 H N 0.671 119.697 119.070 -0.073 0.000 2.572 130 H HA 0.353 4.909 4.556 0.000 0.000 0.359 130 H C 0.182 175.456 175.328 -0.090 0.000 1.134 130 H CA -0.454 55.508 56.048 -0.144 0.000 1.187 130 H CB 2.175 31.845 29.762 -0.154 0.000 1.597 130 H HN 0.191 nan 8.280 nan 0.000 0.524 131 E N 1.733 121.932 120.200 -0.002 0.000 2.292 131 E HA 0.188 4.538 4.350 0.000 0.000 0.258 131 E C -0.463 176.090 176.600 -0.078 0.000 1.115 131 E CA -0.494 55.882 56.400 -0.041 0.000 0.929 131 E CB 1.002 30.662 29.700 -0.066 0.000 1.161 131 E HN 0.605 nan 8.360 nan 0.000 0.453 132 T N 2.127 116.613 114.554 -0.113 0.000 2.446 132 T HA -0.226 4.124 4.350 0.000 0.000 0.294 132 T C -0.011 174.601 174.700 -0.146 0.000 0.936 132 T CA 1.787 63.824 62.100 -0.106 0.000 1.247 132 T CB -0.221 68.606 68.868 -0.069 0.000 1.058 132 T HN 0.745 nan 8.240 nan 0.000 0.423 133 K N -1.527 118.782 120.400 -0.152 0.000 3.263 133 K HA -0.112 4.208 4.320 0.000 0.000 0.277 133 K C 0.280 176.660 176.600 -0.368 0.000 1.207 133 K CA 0.658 56.816 56.287 -0.215 0.000 0.818 133 K CB -1.839 30.540 32.500 -0.202 0.000 1.313 133 K HN 0.991 nan 8.250 nan 0.000 0.512 134 G N 1.305 109.893 108.800 -0.353 0.000 4.766 134 G HA2 0.508 4.468 3.960 0.000 0.000 0.331 134 G HA3 0.508 4.468 3.960 0.000 0.000 0.331 134 G C -0.155 174.510 174.900 -0.392 0.000 1.473 134 G CA 0.159 44.913 45.100 -0.577 0.000 1.076 134 G HN 0.261 nan 8.290 nan 0.000 0.544 135 V N -1.904 117.801 119.914 -0.349 0.000 3.102 135 V HA 0.986 5.106 4.120 0.000 0.000 0.312 135 V C -0.701 175.354 176.094 -0.065 0.000 1.135 135 V CA -0.712 61.534 62.300 -0.091 0.000 1.022 135 V CB 1.865 33.688 31.823 0.001 0.000 1.056 135 V HN 0.271 nan 8.190 nan 0.000 0.436 136 T N 0.315 114.928 114.554 0.098 0.000 2.816 136 T HA 0.723 5.073 4.350 0.000 0.000 0.299 136 T C 0.768 175.544 174.700 0.126 0.000 1.230 136 T CA 0.272 62.440 62.100 0.112 0.000 1.007 136 T CB 1.755 70.738 68.868 0.192 0.000 1.289 136 T HN 1.605 nan 8.240 nan 0.000 0.508 137 A N 1.115 124.007 122.820 0.119 0.000 2.067 137 A HA 0.403 4.723 4.320 0.000 0.000 0.217 137 A C 2.412 180.071 177.584 0.125 0.000 1.156 137 A CA 1.671 53.771 52.037 0.105 0.000 0.683 137 A CB -1.025 18.027 19.000 0.086 0.000 0.808 137 A HN 1.090 nan 8.150 nan 0.000 0.455 138 A N -1.089 121.837 122.820 0.177 0.000 1.940 138 A HA -0.146 4.174 4.320 0.000 0.000 0.219 138 A C 1.326 178.989 177.584 0.132 0.000 1.176 138 A CA 1.538 53.688 52.037 0.187 0.000 0.631 138 A CB -0.825 18.378 19.000 0.338 0.000 0.814 138 A HN 0.611 nan 8.150 nan 0.000 0.446 139 c N 1.377 120.047 118.600 0.116 0.000 2.878 139 c HA 0.509 5.079 4.570 0.000 0.000 0.313 139 c C 1.005 175.141 174.090 0.076 0.000 1.397 139 c CA -0.779 55.570 56.329 0.032 0.000 1.636 139 c CB -1.736 40.699 42.510 -0.124 0.000 2.075 139 c HN 0.579 nan 8.230 nan 0.000 0.518 140 S N 0.279 116.039 115.700 0.099 0.000 2.614 140 S HA 0.639 5.109 4.470 0.000 0.000 0.265 140 S C -0.992 173.730 174.600 0.203 0.000 1.303 140 S CA -0.166 58.111 58.200 0.127 0.000 1.000 140 S CB 1.299 64.557 63.200 0.096 0.000 0.935 140 S HN 0.599 nan 8.310 nan 0.000 0.551 141 Y N 0.100 120.418 120.300 0.030 0.000 2.399 141 Y HA 0.519 5.070 4.550 0.000 0.000 0.327 141 Y C 0.304 176.219 175.900 0.025 0.000 1.111 141 Y CA -0.533 57.583 58.100 0.027 0.000 1.047 141 Y CB 1.049 39.528 38.460 0.033 0.000 1.259 141 Y HN 1.400 nan 8.280 nan 0.000 0.434 142 A N 3.277 125.851 122.820 -0.411 0.000 4.029 142 A HA -0.109 4.211 4.320 0.000 0.000 0.268 142 A C 1.782 179.266 177.584 -0.167 0.000 0.943 142 A CA 2.509 54.294 52.037 -0.420 0.000 1.137 142 A CB -2.041 16.585 19.000 -0.624 0.000 1.074 142 A HN 2.477 nan 8.150 nan 0.000 0.854 143 G N -2.936 105.817 108.800 -0.078 0.000 2.705 143 G HA2 0.428 4.388 3.960 0.000 0.000 0.193 143 G HA3 0.428 4.388 3.960 0.000 0.000 0.193 143 G C 0.820 175.719 174.900 -0.001 0.000 1.015 143 G CA 1.129 46.212 45.100 -0.028 0.000 0.743 143 G HN 2.293 nan 8.290 nan 0.000 0.476 144 A N 0.522 123.341 122.820 -0.001 0.000 2.246 144 A HA 0.827 5.147 4.320 0.000 0.000 0.291 144 A C 0.736 178.359 177.584 0.066 0.000 1.103 144 A CA 0.751 52.804 52.037 0.026 0.000 0.844 144 A CB 0.558 19.571 19.000 0.022 0.000 1.136 144 A HN 0.915 nan 8.150 nan 0.000 0.500 145 S N -0.548 115.190 115.700 0.063 0.000 2.610 145 S HA 0.628 5.098 4.470 0.000 0.000 0.273 145 S C 0.231 174.898 174.600 0.111 0.000 1.274 145 S CA -0.112 58.137 58.200 0.082 0.000 1.023 145 S CB 1.158 64.389 63.200 0.052 0.000 0.962 145 S HN 0.944 nan 8.310 nan 0.000 0.523 146 S N 0.147 115.931 115.700 0.139 0.000 2.800 146 S HA 0.826 5.296 4.470 0.000 0.000 0.293 146 S C -2.070 172.678 174.600 0.246 0.000 1.209 146 S CA -0.485 57.818 58.200 0.172 0.000 0.884 146 S CB 0.643 63.952 63.200 0.182 0.000 1.244 146 S HN 0.509 nan 8.310 nan 0.000 0.540 147 F N -0.034 119.904 119.950 -0.020 0.000 2.923 147 F HA 0.647 5.174 4.527 0.000 0.000 0.323 147 F C -1.587 174.151 175.800 -0.104 0.000 1.189 147 F CA -1.107 56.821 58.000 -0.120 0.000 0.930 147 F CB 0.527 39.550 39.000 0.038 0.000 1.414 147 F HN 0.658 nan 8.300 nan 0.000 0.496 148 Y N 2.796 122.825 120.300 -0.452 0.000 2.597 148 Y HA 0.222 4.772 4.550 0.000 0.000 0.336 148 Y C 1.480 177.387 175.900 0.012 0.000 1.216 148 Y CA -0.213 57.714 58.100 -0.288 0.000 1.463 148 Y CB 0.314 38.501 38.460 -0.455 0.000 1.303 148 Y HN 0.240 nan 8.280 nan 0.000 0.576 149 R N 1.185 121.745 120.500 0.100 0.000 2.299 149 R HA 0.022 4.362 4.340 0.000 0.000 0.197 149 R C 0.071 176.281 176.300 -0.149 0.000 0.971 149 R CA 0.439 56.519 56.100 -0.034 0.000 1.030 149 R CB -0.200 29.966 30.300 -0.223 0.000 0.932 149 R HN 0.682 nan 8.270 nan 0.000 0.477 150 N N -0.077 118.637 118.700 0.023 0.000 2.227 150 N HA 0.079 4.819 4.740 0.000 0.000 0.196 150 N C -0.372 175.322 175.510 0.307 0.000 1.142 150 N CA -0.006 53.084 53.050 0.066 0.000 0.887 150 N CB 0.775 39.220 38.487 -0.069 0.000 1.022 150 N HN 0.009 nan 8.380 nan 0.000 0.500 151 L N 1.132 122.580 121.223 0.375 0.000 2.346 151 L HA 0.488 4.828 4.340 0.000 0.000 0.274 151 L C -0.517 176.704 176.870 0.585 0.000 1.007 151 L CA -0.482 54.604 54.840 0.411 0.000 0.818 151 L CB 2.320 44.559 42.059 0.300 0.000 1.284 151 L HN -0.076 nan 8.230 nan 0.000 0.424 152 L N 2.697 124.151 121.223 0.385 0.000 2.313 152 L HA 0.393 4.734 4.340 0.000 0.000 0.283 152 L C -1.365 175.569 176.870 0.108 0.000 1.013 152 L CA -0.538 54.419 54.840 0.196 0.000 0.816 152 L CB 1.330 43.303 42.059 -0.143 0.000 1.236 152 L HN 0.667 nan 8.230 nan 0.000 0.419 153 W N 7.706 128.908 121.300 -0.164 0.000 2.360 153 W HA 0.328 4.988 4.660 0.000 0.000 0.344 153 W C -1.145 175.224 176.519 -0.250 0.000 1.025 153 W CA -1.116 56.048 57.345 -0.302 0.000 1.480 153 W CB 0.282 29.329 29.460 -0.688 0.000 1.350 153 W HN 0.307 nan 8.180 nan 0.000 0.382 154 L N 6.956 128.293 121.223 0.191 0.000 2.319 154 L HA 0.287 4.628 4.340 0.000 0.000 0.280 154 L C 0.959 177.994 176.870 0.275 0.000 1.099 154 L CA 0.072 54.926 54.840 0.024 0.000 0.828 154 L CB 0.545 42.449 42.059 -0.259 0.000 1.150 154 L HN 0.276 nan 8.230 nan 0.000 0.442 155 T N -0.350 114.240 114.554 0.060 0.000 2.924 155 T HA 0.371 4.721 4.350 0.000 0.000 0.291 155 T C -0.427 174.346 174.700 0.121 0.000 1.045 155 T CA -1.269 60.852 62.100 0.035 0.000 1.015 155 T CB 1.695 70.378 68.868 -0.308 0.000 1.103 155 T HN 0.560 nan 8.240 nan 0.000 0.496 156 K N 1.013 121.552 120.400 0.232 0.000 2.511 156 K HA 0.004 4.324 4.320 0.000 0.000 0.280 156 K C -0.124 176.494 176.600 0.030 0.000 1.008 156 K CA -0.214 56.208 56.287 0.226 0.000 1.050 156 K CB 0.403 33.031 32.500 0.213 0.000 0.889 156 K HN 0.692 nan 8.250 nan 0.000 0.484 157 K N 2.988 123.377 120.400 -0.017 0.000 2.180 157 K HA 0.106 4.426 4.320 0.000 0.000 0.250 157 K C -0.297 176.277 176.600 -0.043 0.000 1.135 157 K CA 0.261 56.515 56.287 -0.055 0.000 1.037 157 K CB -0.453 31.989 32.500 -0.096 0.000 1.624 157 K HN 0.924 nan 8.250 nan 0.000 0.382 158 G N 3.515 112.294 108.800 -0.035 0.000 2.438 158 G HA2 -0.292 3.668 3.960 0.000 0.000 0.272 158 G HA3 -0.292 3.668 3.960 0.000 0.000 0.272 158 G C 0.213 175.106 174.900 -0.011 0.000 0.991 158 G CA 0.347 45.429 45.100 -0.029 0.000 1.348 158 G HN 1.259 nan 8.290 nan 0.000 0.483 159 S N -2.198 113.503 115.700 0.002 0.000 3.238 159 S HA -0.256 4.214 4.470 0.000 0.000 0.366 159 S C 0.701 175.327 174.600 0.044 0.000 1.130 159 S CA 1.904 60.118 58.200 0.024 0.000 1.022 159 S CB -1.575 61.630 63.200 0.009 0.000 0.913 159 S HN 2.426 nan 8.310 nan 0.000 0.545 160 S N 0.366 116.091 115.700 0.041 0.000 2.399 160 S HA 0.497 4.967 4.470 0.000 0.000 0.215 160 S C -0.877 173.749 174.600 0.044 0.000 1.456 160 S CA -0.722 57.495 58.200 0.030 0.000 1.199 160 S CB 0.354 63.537 63.200 -0.028 0.000 1.063 160 S HN 0.522 nan 8.310 nan 0.000 0.476 161 Y N 6.716 127.037 120.300 0.036 0.000 2.931 161 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 161 Y C -2.046 173.933 175.900 0.132 0.000 1.115 161 Y CA -2.142 56.030 58.100 0.121 0.000 1.283 161 Y CB 0.728 39.315 38.460 0.211 0.000 1.215 161 Y HN 0.482 nan 8.280 nan 0.000 0.534 162 P HA -0.024 nan 4.420 nan 0.000 0.271 162 P C -1.055 176.457 177.300 0.353 0.000 1.244 162 P CA -0.400 62.770 63.100 0.117 0.000 0.793 162 P CB 1.045 32.694 31.700 -0.085 0.000 0.984 163 K N 1.589 122.157 120.400 0.281 0.000 2.278 163 K HA 0.178 4.498 4.320 0.000 0.000 0.289 163 K C 0.052 176.829 176.600 0.295 0.000 1.080 163 K CA -0.573 55.904 56.287 0.317 0.000 0.934 163 K CB -0.619 32.021 32.500 0.233 0.000 1.093 163 K HN 0.290 nan 8.250 nan 0.000 0.459 164 L N 1.389 122.823 121.223 0.352 0.000 2.418 164 L HA 0.510 4.850 4.340 0.000 0.000 0.265 164 L C -0.212 176.758 176.870 0.167 0.000 1.143 164 L CA 0.013 55.016 54.840 0.271 0.000 0.809 164 L CB 1.740 43.907 42.059 0.180 0.000 1.124 164 L HN 0.426 nan 8.230 nan 0.000 0.456 165 S N 1.029 116.792 115.700 0.105 0.000 2.609 165 S HA 0.592 5.062 4.470 0.000 0.000 0.250 165 S C -0.907 173.678 174.600 -0.025 0.000 1.112 165 S CA -0.718 57.519 58.200 0.060 0.000 1.102 165 S CB 0.263 63.496 63.200 0.055 0.000 1.124 165 S HN 0.839 nan 8.310 nan 0.000 0.460 166 K N 1.878 122.250 120.400 -0.047 0.000 2.267 166 K HA 0.875 5.195 4.320 0.000 0.000 0.246 166 K C -0.914 175.668 176.600 -0.030 0.000 0.954 166 K CA -0.382 55.759 56.287 -0.244 0.000 0.824 166 K CB 1.942 34.021 32.500 -0.702 0.000 1.167 166 K HN 0.485 nan 8.250 nan 0.000 0.431 167 S N 0.848 116.549 115.700 0.003 0.000 2.618 167 S HA 0.560 5.030 4.470 0.000 0.000 0.277 167 S C -1.993 172.878 174.600 0.452 0.000 1.138 167 S CA -0.658 57.692 58.200 0.251 0.000 0.844 167 S CB 1.062 64.338 63.200 0.127 0.000 1.127 167 S HN 0.513 nan 8.310 nan 0.000 0.474 168 Y N 0.520 121.021 120.300 0.335 0.000 2.513 168 Y HA 0.663 5.213 4.550 0.000 0.000 0.340 168 Y C -1.817 174.181 175.900 0.162 0.000 1.055 168 Y CA -0.718 57.552 58.100 0.283 0.000 1.020 168 Y CB 0.995 39.609 38.460 0.257 0.000 1.301 168 Y HN 0.451 nan 8.280 nan 0.000 0.453 169 V N 5.105 124.464 119.914 -0.924 0.000 2.459 169 V HA 0.263 4.383 4.120 0.000 0.000 0.295 169 V C -0.504 174.939 176.094 -1.084 0.000 1.029 169 V CA -1.025 60.850 62.300 -0.708 0.000 0.874 169 V CB 1.520 33.142 31.823 -0.336 0.000 0.985 169 V HN 0.755 nan 8.190 nan 0.000 0.438 170 N N 4.485 122.894 118.700 -0.485 0.000 2.421 170 N HA 0.086 4.826 4.740 0.000 0.000 0.260 170 N C -0.231 175.231 175.510 -0.080 0.000 1.173 170 N CA 0.250 53.222 53.050 -0.130 0.000 0.960 170 N CB -0.034 38.520 38.487 0.111 0.000 1.273 170 N HN 0.586 nan 8.380 nan 0.000 0.497 171 N N 3.688 122.337 118.700 -0.085 0.000 2.990 171 N HA 0.166 4.906 4.740 0.000 0.000 0.288 171 N C -0.218 175.276 175.510 -0.027 0.000 1.624 171 N CA -0.167 52.849 53.050 -0.056 0.000 0.961 171 N CB 0.806 39.242 38.487 -0.085 0.000 1.259 171 N HN 0.494 nan 8.380 nan 0.000 0.489 172 K N -1.045 119.364 120.400 0.015 0.000 2.538 172 K HA 0.195 4.515 4.320 0.000 0.000 0.215 172 K C 1.040 177.662 176.600 0.037 0.000 1.345 172 K CA 0.286 56.584 56.287 0.018 0.000 0.985 172 K CB 1.415 33.948 32.500 0.056 0.000 1.116 172 K HN 0.396 nan 8.250 nan 0.000 0.582 173 G N 2.439 111.264 108.800 0.043 0.000 2.184 173 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 173 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 173 G C 0.278 175.216 174.900 0.063 0.000 0.975 173 G CA 1.211 46.337 45.100 0.044 0.000 0.642 173 G HN 0.318 nan 8.290 nan 0.000 0.536 174 K N -0.471 119.982 120.400 0.088 0.000 2.082 174 K HA 0.666 4.986 4.320 0.000 0.000 0.246 174 K C -0.197 176.486 176.600 0.139 0.000 1.061 174 K CA -0.909 55.444 56.287 0.110 0.000 0.952 174 K CB 1.143 33.720 32.500 0.127 0.000 1.513 174 K HN 0.174 nan 8.250 nan 0.000 0.631 175 E N 0.821 121.119 120.200 0.163 0.000 2.191 175 E HA 0.355 4.705 4.350 0.000 0.000 0.274 175 E C -1.298 175.443 176.600 0.235 0.000 0.948 175 E CA -0.720 55.793 56.400 0.188 0.000 0.802 175 E CB 2.079 31.887 29.700 0.179 0.000 1.137 175 E HN 0.062 nan 8.360 nan 0.000 0.397 176 V N 3.469 123.539 119.914 0.259 0.000 2.448 176 V HA 0.204 4.324 4.120 0.000 0.000 0.295 176 V C -0.668 175.586 176.094 0.266 0.000 1.025 176 V CA -0.823 61.648 62.300 0.285 0.000 0.859 176 V CB 1.437 33.467 31.823 0.346 0.000 0.988 176 V HN 0.478 nan 8.190 nan 0.000 0.431 177 L N 7.180 128.563 121.223 0.267 0.000 2.261 177 L HA 0.556 4.896 4.340 0.000 0.000 0.289 177 L C -0.364 176.667 176.870 0.268 0.000 1.059 177 L CA 0.387 55.403 54.840 0.293 0.000 0.816 177 L CB 1.177 43.391 42.059 0.259 0.000 1.191 177 L HN 0.454 nan 8.230 nan 0.000 0.431 178 V N 6.700 126.799 119.914 0.308 0.000 2.370 178 V HA 0.476 4.596 4.120 0.000 0.000 0.283 178 V C -0.251 176.116 176.094 0.455 0.000 1.023 178 V CA -0.538 61.942 62.300 0.300 0.000 0.857 178 V CB 1.441 33.465 31.823 0.335 0.000 0.985 178 V HN 0.532 nan 8.190 nan 0.000 0.443 179 L N 5.381 126.819 121.223 0.358 0.000 2.342 179 L HA 0.849 5.189 4.340 0.000 0.000 0.271 179 L C -0.499 176.605 176.870 0.391 0.000 1.008 179 L CA -0.129 54.888 54.840 0.295 0.000 0.818 179 L CB 1.711 43.860 42.059 0.150 0.000 1.296 179 L HN 0.884 nan 8.230 nan 0.000 0.427 180 W N 0.869 122.249 121.300 0.134 0.000 2.937 180 W HA 0.850 5.510 4.660 0.000 0.000 0.360 180 W C -0.822 175.715 176.519 0.030 0.000 1.215 180 W CA -1.001 56.398 57.345 0.090 0.000 1.183 180 W CB 0.929 30.523 29.460 0.223 0.000 1.458 180 W HN 0.695 nan 8.180 nan 0.000 0.574 181 G N -0.008 108.884 108.800 0.153 0.000 2.733 181 G HA2 0.726 4.686 3.960 0.000 0.000 0.288 181 G HA3 0.726 4.686 3.960 0.000 0.000 0.288 181 G C -2.375 172.491 174.900 -0.056 0.000 1.373 181 G CA -1.146 43.863 45.100 -0.151 0.000 0.895 181 G HN 0.889 nan 8.290 nan 0.000 0.479 182 V N 0.356 120.136 119.914 -0.224 0.000 2.612 182 V HA 0.346 4.466 4.120 0.000 0.000 0.301 182 V C -0.676 175.182 176.094 -0.394 0.000 1.059 182 V CA -0.765 61.370 62.300 -0.275 0.000 0.886 182 V CB 1.457 33.100 31.823 -0.299 0.000 1.007 182 V HN 0.920 nan 8.190 nan 0.000 0.426 183 H N 4.664 123.445 119.070 -0.482 0.000 2.525 183 H HA 0.481 5.037 4.556 0.000 0.000 0.339 183 H C -0.862 174.198 175.328 -0.446 0.000 1.109 183 H CA -0.692 55.134 56.048 -0.370 0.000 1.352 183 H CB 0.870 30.529 29.762 -0.172 0.000 1.461 183 H HN 0.685 nan 8.280 nan 0.000 0.533 184 H N 5.178 124.458 119.070 0.350 0.000 2.716 184 H HA 0.208 4.764 4.556 0.000 0.000 0.260 184 H C -2.513 172.858 175.328 0.072 0.000 1.280 184 H CA -2.010 54.106 56.048 0.112 0.000 1.506 184 H CB 0.882 30.725 29.762 0.136 0.000 1.514 184 H HN 0.593 nan 8.280 nan 0.000 0.502 185 P HA -0.042 nan 4.420 nan 0.000 0.268 185 P C -1.478 175.892 177.300 0.116 0.000 1.208 185 P CA -0.843 62.256 63.100 -0.002 0.000 0.777 185 P CB 1.112 32.768 31.700 -0.074 0.000 0.875 186 P HA -0.070 nan 4.420 nan 0.000 0.215 186 P C 0.128 177.474 177.300 0.077 0.000 1.157 186 P CA 1.626 64.793 63.100 0.111 0.000 0.856 186 P CB -0.018 31.753 31.700 0.118 0.000 0.786 187 T N -4.788 109.806 114.554 0.068 0.000 2.863 187 T HA 0.581 4.931 4.350 0.000 0.000 0.285 187 T C 1.458 176.183 174.700 0.042 0.000 1.009 187 T CA -0.257 61.872 62.100 0.049 0.000 0.989 187 T CB 1.450 70.343 68.868 0.042 0.000 1.004 187 T HN 0.018 nan 8.240 nan 0.000 0.455 188 G N 1.569 110.390 108.800 0.036 0.000 2.517 188 G HA2 -0.221 3.739 3.960 0.000 0.000 0.222 188 G HA3 -0.221 3.739 3.960 0.000 0.000 0.222 188 G C 1.254 176.169 174.900 0.026 0.000 1.109 188 G CA 1.442 46.561 45.100 0.032 0.000 0.746 188 G HN 0.818 nan 8.290 nan 0.000 0.576 189 T N 0.988 115.555 114.554 0.022 0.000 2.708 189 T HA -0.101 4.249 4.350 0.000 0.000 0.266 189 T C 1.935 176.639 174.700 0.006 0.000 1.037 189 T CA 1.381 63.489 62.100 0.013 0.000 1.146 189 T CB -0.254 68.621 68.868 0.012 0.000 0.865 189 T HN 0.289 nan 8.240 nan 0.000 0.435 190 D N 0.717 121.125 120.400 0.013 0.000 2.178 190 D HA -0.103 4.537 4.640 0.000 0.000 0.202 190 D C 2.298 178.590 176.300 -0.013 0.000 0.974 190 D CA 0.965 54.966 54.000 0.001 0.000 0.841 190 D CB -0.230 40.589 40.800 0.032 0.000 0.953 190 D HN 0.296 nan 8.370 nan 0.000 0.478 191 Q N 1.078 120.892 119.800 0.023 0.000 2.112 191 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 191 Q C 2.071 178.094 176.000 0.038 0.000 0.987 191 Q CA 1.573 57.418 55.803 0.069 0.000 0.858 191 Q CB -0.099 28.683 28.738 0.072 0.000 0.905 191 Q HN 0.224 nan 8.270 nan 0.000 0.420 192 Q N -0.067 119.740 119.800 0.011 0.000 1.975 192 Q HA -0.133 4.207 4.340 0.000 0.000 0.205 192 Q C 2.195 178.172 176.000 -0.038 0.000 0.990 192 Q CA 1.978 57.780 55.803 -0.001 0.000 0.845 192 Q CB -0.923 27.815 28.738 -0.001 0.000 0.913 192 Q HN 0.620 nan 8.270 nan 0.000 0.420 193 S N 0.086 115.749 115.700 -0.061 0.000 2.500 193 S HA -0.050 4.420 4.470 0.000 0.000 0.239 193 S C 1.924 176.413 174.600 -0.185 0.000 0.989 193 S CA 0.786 58.927 58.200 -0.098 0.000 0.951 193 S CB -0.225 62.925 63.200 -0.084 0.000 0.759 193 S HN 0.225 nan 8.310 nan 0.000 0.523 194 L N -1.680 119.375 121.223 -0.280 0.000 2.435 194 L HA 0.295 4.636 4.340 0.000 0.000 0.195 194 L C 1.249 177.704 176.870 -0.692 0.000 1.072 194 L CA 0.552 55.026 54.840 -0.611 0.000 0.833 194 L CB 0.008 41.519 42.059 -0.913 0.000 1.081 194 L HN 0.288 nan 8.230 nan 0.000 0.485 195 Y N -1.710 118.581 120.300 -0.014 0.000 2.588 195 Y HA 0.270 4.820 4.550 0.000 0.000 0.247 195 Y C 1.186 177.053 175.900 -0.055 0.000 1.157 195 Y CA -0.554 57.495 58.100 -0.085 0.000 1.215 195 Y CB 0.443 38.663 38.460 -0.400 0.000 1.245 195 Y HN 0.036 nan 8.280 nan 0.000 0.534 196 Q N -0.031 119.810 119.800 0.068 0.000 1.897 196 Q HA -0.289 4.051 4.340 0.000 0.000 0.299 196 Q C -0.445 175.588 176.000 0.055 0.000 2.223 196 Q CA 1.737 57.579 55.803 0.065 0.000 0.824 196 Q CB -1.470 27.333 28.738 0.109 0.000 1.731 196 Q HN 0.670 nan 8.270 nan 0.000 0.634 197 N N 1.475 120.209 118.700 0.057 0.000 1.920 197 N HA 0.063 4.803 4.740 0.000 0.000 0.307 197 N C 0.753 176.278 175.510 0.026 0.000 1.305 197 N CA 0.979 54.049 53.050 0.034 0.000 0.800 197 N CB 0.136 38.636 38.487 0.022 0.000 1.035 197 N HN 0.574 nan 8.380 nan 0.000 0.498 198 A N 2.712 125.545 122.820 0.022 0.000 1.902 198 A HA -0.113 4.207 4.320 0.000 0.000 0.217 198 A C 0.336 177.931 177.584 0.018 0.000 1.181 198 A CA 1.181 53.231 52.037 0.022 0.000 0.623 198 A CB 0.146 19.156 19.000 0.016 0.000 0.818 198 A HN 0.640 nan 8.150 nan 0.000 0.443 199 D N -0.314 120.089 120.400 0.006 0.000 2.432 199 D HA 0.573 5.213 4.640 0.000 0.000 0.265 199 D C -0.194 176.101 176.300 -0.010 0.000 1.160 199 D CA 0.216 54.217 54.000 0.001 0.000 0.911 199 D CB 1.047 41.842 40.800 -0.008 0.000 1.052 199 D HN 0.354 nan 8.370 nan 0.000 0.508 200 A N 1.995 124.818 122.820 0.004 0.000 2.298 200 A HA 0.882 5.202 4.320 0.000 0.000 0.302 200 A C -0.676 177.008 177.584 0.167 0.000 1.177 200 A CA -0.610 51.449 52.037 0.037 0.000 0.912 200 A CB 1.030 19.989 19.000 -0.069 0.000 1.331 200 A HN 0.552 nan 8.150 nan 0.000 0.504 201 Y N -3.526 116.746 120.300 -0.048 0.000 2.656 201 Y HA 0.677 5.227 4.550 0.000 0.000 0.334 201 Y C -1.601 174.306 175.900 0.012 0.000 1.179 201 Y CA -1.457 56.642 58.100 -0.002 0.000 1.050 201 Y CB 1.069 39.541 38.460 0.019 0.000 1.308 201 Y HN 0.470 nan 8.280 nan 0.000 0.456 202 V N 1.804 121.624 119.914 -0.155 0.000 2.656 202 V HA 0.617 4.737 4.120 0.000 0.000 0.307 202 V C -0.875 175.094 176.094 -0.208 0.000 1.051 202 V CA -0.637 61.535 62.300 -0.214 0.000 0.893 202 V CB 1.749 33.562 31.823 -0.017 0.000 0.999 202 V HN 0.747 nan 8.190 nan 0.000 0.426 203 S N 3.217 118.740 115.700 -0.294 0.000 2.775 203 S HA 0.653 5.123 4.470 0.000 0.000 0.277 203 S C -0.993 173.458 174.600 -0.249 0.000 1.156 203 S CA -0.379 57.683 58.200 -0.230 0.000 1.081 203 S CB 1.118 64.137 63.200 -0.302 0.000 1.054 203 S HN 0.499 nan 8.310 nan 0.000 0.482 204 V N 3.543 123.295 119.914 -0.271 0.000 2.617 204 V HA 0.966 5.086 4.120 0.000 0.000 0.298 204 V C 0.908 176.850 176.094 -0.253 0.000 1.048 204 V CA -0.184 61.759 62.300 -0.595 0.000 0.964 204 V CB 1.424 32.584 31.823 -1.104 0.000 1.004 204 V HN 1.007 nan 8.190 nan 0.000 0.466 205 G N 1.617 110.247 108.800 -0.283 0.000 2.702 205 G HA2 0.672 4.632 3.960 0.000 0.000 0.296 205 G HA3 0.672 4.632 3.960 0.000 0.000 0.296 205 G C -0.817 174.056 174.900 -0.044 0.000 1.463 205 G CA 0.256 45.329 45.100 -0.046 0.000 0.890 205 G HN 1.107 nan 8.290 nan 0.000 0.534 206 S N -0.822 114.907 115.700 0.049 0.000 3.287 206 S HA 0.662 5.132 4.470 0.000 0.000 0.324 206 S C 1.177 175.814 174.600 0.061 0.000 1.205 206 S CA 0.579 58.809 58.200 0.050 0.000 1.020 206 S CB 0.822 64.066 63.200 0.073 0.000 1.398 206 S HN 0.702 nan 8.310 nan 0.000 0.679 207 S N 1.553 117.292 115.700 0.065 0.000 2.357 207 S HA 0.014 4.484 4.470 0.000 0.000 0.221 207 S C 1.762 176.394 174.600 0.054 0.000 1.031 207 S CA 1.436 59.666 58.200 0.051 0.000 0.982 207 S CB -0.494 62.735 63.200 0.049 0.000 0.853 207 S HN 0.777 nan 8.310 nan 0.000 0.458 208 K N -0.541 119.907 120.400 0.081 0.000 2.348 208 K HA 0.155 4.475 4.320 0.000 0.000 0.194 208 K C 0.234 176.877 176.600 0.072 0.000 1.052 208 K CA -0.034 56.294 56.287 0.068 0.000 1.004 208 K CB 0.005 32.553 32.500 0.081 0.000 0.873 208 K HN 0.340 nan 8.250 nan 0.000 0.523 209 Y N 1.847 122.146 120.300 -0.001 0.000 2.334 209 Y HA 0.337 4.887 4.550 0.000 0.000 0.328 209 Y C -1.080 174.790 175.900 -0.050 0.000 1.130 209 Y CA -0.619 57.472 58.100 -0.016 0.000 1.163 209 Y CB 1.405 39.868 38.460 0.005 0.000 1.207 209 Y HN 0.129 nan 8.280 nan 0.000 0.471 210 N N 4.427 122.960 118.700 -0.278 0.000 2.648 210 N HA 0.337 5.077 4.740 0.000 0.000 0.272 210 N C -2.019 173.305 175.510 -0.310 0.000 1.118 210 N CA -0.646 52.323 53.050 -0.135 0.000 0.973 210 N CB 0.966 39.385 38.487 -0.113 0.000 1.565 210 N HN 0.792 nan 8.380 nan 0.000 0.542 211 R N 2.060 122.461 120.500 -0.165 0.000 2.634 211 R HA 0.484 4.824 4.340 0.000 0.000 0.263 211 R C -1.783 174.289 176.300 -0.380 0.000 1.060 211 R CA -0.729 55.179 56.100 -0.320 0.000 0.898 211 R CB 1.384 31.460 30.300 -0.374 0.000 1.253 211 R HN 0.585 nan 8.270 nan 0.000 0.461 212 R N 3.592 123.769 120.500 -0.538 0.000 2.561 212 R HA 0.469 4.809 4.340 0.000 0.000 0.297 212 R C -1.569 174.406 176.300 -0.541 0.000 0.969 212 R CA -0.386 55.471 56.100 -0.406 0.000 0.879 212 R CB 0.963 31.172 30.300 -0.152 0.000 1.178 212 R HN 0.336 nan 8.270 nan 0.000 0.445 213 F N 0.839 120.776 119.950 -0.021 0.000 2.507 213 F HA 0.532 5.059 4.527 0.000 0.000 0.327 213 F C 0.491 176.335 175.800 0.074 0.000 1.068 213 F CA -0.802 57.216 58.000 0.030 0.000 0.965 213 F CB 2.413 41.423 39.000 0.016 0.000 1.192 213 F HN 0.296 nan 8.300 nan 0.000 0.476 214 T N 2.270 117.004 114.554 0.301 0.000 2.921 214 T HA 0.524 4.874 4.350 0.000 0.000 0.297 214 T C -2.931 171.926 174.700 0.261 0.000 1.013 214 T CA -2.093 60.143 62.100 0.226 0.000 0.990 214 T CB 1.198 70.158 68.868 0.154 0.000 1.023 214 T HN 0.213 nan 8.240 nan 0.000 0.447 215 P HA 0.183 nan 4.420 nan 0.000 0.264 215 P C -0.637 176.794 177.300 0.219 0.000 1.183 215 P CA 0.193 63.472 63.100 0.299 0.000 0.763 215 P CB 0.291 32.072 31.700 0.134 0.000 0.807 216 E N 2.755 123.069 120.200 0.189 0.000 2.969 216 E HA 0.219 4.569 4.350 0.000 0.000 0.213 216 E C -0.112 176.505 176.600 0.028 0.000 1.107 216 E CA -0.355 56.046 56.400 0.002 0.000 1.007 216 E CB 0.180 29.782 29.700 -0.163 0.000 1.326 216 E HN 0.431 nan 8.360 nan 0.000 0.432 217 I N 2.065 122.679 120.570 0.074 0.000 2.648 217 I HA 0.203 4.373 4.170 0.000 0.000 0.284 217 I C 0.570 176.716 176.117 0.047 0.000 1.153 217 I CA 0.414 61.757 61.300 0.072 0.000 1.426 217 I CB 0.673 38.712 38.000 0.066 0.000 1.381 217 I HN 0.421 nan 8.210 nan 0.000 0.571 218 A N 4.907 127.758 122.820 0.052 0.000 2.573 218 A HA 0.844 5.164 4.320 0.000 0.000 0.310 218 A C -1.636 175.976 177.584 0.047 0.000 1.142 218 A CA -0.397 51.664 52.037 0.040 0.000 0.620 218 A CB 0.704 19.719 19.000 0.025 0.000 1.382 218 A HN 0.725 nan 8.150 nan 0.000 0.545 219 A N 0.353 123.196 122.820 0.037 0.000 2.273 219 A HA 0.758 5.078 4.320 0.000 0.000 0.315 219 A C -0.193 177.411 177.584 0.033 0.000 1.256 219 A CA -0.443 51.617 52.037 0.038 0.000 0.851 219 A CB 0.371 19.390 19.000 0.032 0.000 1.172 219 A HN 0.705 nan 8.150 nan 0.000 0.508 220 R N 2.577 123.100 120.500 0.038 0.000 2.744 220 R HA 0.554 4.894 4.340 0.000 0.000 0.279 220 R C -2.908 173.409 176.300 0.029 0.000 0.977 220 R CA -1.884 54.234 56.100 0.030 0.000 0.906 220 R CB 1.077 31.395 30.300 0.030 0.000 1.197 220 R HN 0.410 nan 8.270 nan 0.000 0.463 221 P HA -0.079 nan 4.420 nan 0.000 0.270 221 P C -0.814 176.497 177.300 0.019 0.000 1.216 221 P CA 0.066 63.178 63.100 0.019 0.000 0.788 221 P CB 0.525 32.233 31.700 0.014 0.000 0.883 222 K N 0.674 121.087 120.400 0.021 0.000 2.234 222 K HA 0.394 4.714 4.320 0.000 0.000 0.282 222 K C -0.997 175.609 176.600 0.011 0.000 1.039 222 K CA -0.507 55.793 56.287 0.022 0.000 0.928 222 K CB 0.774 33.293 32.500 0.031 0.000 1.039 222 K HN 0.132 nan 8.250 nan 0.000 0.470 223 V N 4.806 124.719 119.914 -0.002 0.000 2.409 223 V HA 0.279 4.399 4.120 0.000 0.000 0.290 223 V C 0.182 176.273 176.094 -0.005 0.000 1.017 223 V CA -0.807 61.486 62.300 -0.012 0.000 0.841 223 V CB 1.142 32.942 31.823 -0.039 0.000 1.003 223 V HN 0.868 nan 8.190 nan 0.000 0.426 224 R N 2.657 123.166 120.500 0.015 0.000 3.525 224 R HA -0.188 4.152 4.340 0.000 0.000 0.276 224 R C -0.084 176.250 176.300 0.056 0.000 1.116 224 R CA 0.784 56.905 56.100 0.036 0.000 0.745 224 R CB -1.254 29.071 30.300 0.041 0.000 1.185 224 R HN 0.996 nan 8.270 nan 0.000 0.454 225 D N 0.263 120.692 120.400 0.049 0.000 2.848 225 D HA -0.140 4.500 4.640 0.000 0.000 0.245 225 D C -0.923 175.430 176.300 0.089 0.000 1.122 225 D CA 1.490 55.528 54.000 0.063 0.000 0.769 225 D CB -0.100 40.740 40.800 0.068 0.000 1.025 225 D HN 0.287 nan 8.370 nan 0.000 0.423 226 Q N -0.817 119.024 119.800 0.068 0.000 2.364 226 Q HA 0.598 4.938 4.340 0.000 0.000 0.257 226 Q C -0.095 175.936 176.000 0.052 0.000 0.956 226 Q CA -0.036 55.821 55.803 0.089 0.000 0.924 226 Q CB 1.565 30.330 28.738 0.045 0.000 1.413 226 Q HN 0.138 nan 8.270 nan 0.000 0.418 227 A N 1.090 123.965 122.820 0.092 0.000 2.348 227 A HA 0.483 4.803 4.320 0.000 0.000 0.224 227 A C 0.800 178.449 177.584 0.107 0.000 1.227 227 A CA 0.718 52.801 52.037 0.077 0.000 0.885 227 A CB 0.417 19.464 19.000 0.079 0.000 0.933 227 A HN 0.549 nan 8.150 nan 0.000 0.506 228 G N -0.475 108.426 108.800 0.167 0.000 2.522 228 G HA2 0.578 4.538 3.960 0.000 0.000 0.304 228 G HA3 0.578 4.538 3.960 0.000 0.000 0.304 228 G C -0.205 174.774 174.900 0.132 0.000 1.210 228 G CA -0.539 44.729 45.100 0.281 0.000 0.960 228 G HN 0.187 nan 8.290 nan 0.000 0.497 229 R N -0.999 119.664 120.500 0.272 0.000 2.869 229 R HA 0.659 4.999 4.340 0.000 0.000 0.263 229 R C -1.191 175.298 176.300 0.316 0.000 1.066 229 R CA -0.971 55.207 56.100 0.130 0.000 0.960 229 R CB 2.040 32.434 30.300 0.156 0.000 1.221 229 R HN 0.568 nan 8.270 nan 0.000 0.474 230 M N 1.701 121.381 119.600 0.134 0.000 2.265 230 M HA 0.316 4.796 4.480 0.000 0.000 0.262 230 M C -1.877 174.220 176.300 -0.339 0.000 1.026 230 M CA -0.508 54.757 55.300 -0.058 0.000 0.987 230 M CB 1.690 34.293 32.600 0.007 0.000 1.937 230 M HN 0.374 nan 8.290 nan 0.000 0.481 231 N N 3.699 122.200 118.700 -0.331 0.000 2.438 231 N HA 0.422 5.162 4.740 0.000 0.000 0.282 231 N C -1.768 173.233 175.510 -0.848 0.000 1.037 231 N CA -0.011 52.779 53.050 -0.433 0.000 0.942 231 N CB 0.826 39.211 38.487 -0.170 0.000 1.136 231 N HN 0.431 nan 8.380 nan 0.000 0.481 232 Y N 1.389 121.226 120.300 -0.770 0.000 2.361 232 Y HA 0.443 4.993 4.550 0.000 0.000 0.332 232 Y C -0.181 175.000 175.900 -1.199 0.000 1.101 232 Y CA -0.487 57.043 58.100 -0.950 0.000 1.137 232 Y CB 0.820 38.521 38.460 -1.265 0.000 1.207 232 Y HN 0.405 nan 8.280 nan 0.000 0.463 233 Y N 0.898 120.738 120.300 -0.767 0.000 2.634 233 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 233 Y C -0.609 174.848 175.900 -0.737 0.000 1.058 233 Y CA -1.687 55.900 58.100 -0.854 0.000 1.081 233 Y CB 2.143 39.742 38.460 -1.436 0.000 1.295 233 Y HN 0.715 nan 8.280 nan 0.000 0.487 234 W N -0.667 120.394 121.300 -0.399 0.000 3.005 234 W HA 0.691 5.352 4.660 0.000 0.000 0.343 234 W C -2.066 174.520 176.519 0.111 0.000 1.243 234 W CA -0.945 56.337 57.345 -0.105 0.000 1.186 234 W CB 1.437 30.952 29.460 0.091 0.000 1.453 234 W HN 0.674 nan 8.180 nan 0.000 0.575 235 T N 0.841 115.667 114.554 0.455 0.000 2.907 235 T HA 0.415 4.765 4.350 0.000 0.000 0.344 235 T C -1.969 173.004 174.700 0.455 0.000 1.675 235 T CA -0.658 61.620 62.100 0.298 0.000 1.076 235 T CB 1.043 69.996 68.868 0.140 0.000 1.483 235 T HN 0.503 nan 8.240 nan 0.000 0.487 236 L N 3.920 125.389 121.223 0.410 0.000 2.255 236 L HA 0.530 4.870 4.340 0.000 0.000 0.289 236 L C -0.312 176.714 176.870 0.260 0.000 1.046 236 L CA -0.970 54.075 54.840 0.343 0.000 0.816 236 L CB 1.128 43.386 42.059 0.331 0.000 1.197 236 L HN 0.476 nan 8.230 nan 0.000 0.427 237 L N 4.510 125.882 121.223 0.250 0.000 2.313 237 L HA 0.229 4.570 4.340 0.000 0.000 0.282 237 L C 0.427 177.413 176.870 0.194 0.000 1.092 237 L CA 0.257 55.228 54.840 0.218 0.000 0.831 237 L CB 0.556 42.766 42.059 0.252 0.000 1.159 237 L HN 0.495 nan 8.230 nan 0.000 0.442 238 E N 5.863 126.156 120.200 0.155 0.000 2.392 238 E HA 0.166 4.516 4.350 0.000 0.000 0.256 238 E C -2.231 174.434 176.600 0.108 0.000 1.145 238 E CA -1.684 54.792 56.400 0.127 0.000 0.929 238 E CB 0.078 29.840 29.700 0.103 0.000 0.998 238 E HN 0.483 nan 8.360 nan 0.000 0.442 239 P HA -0.019 nan 4.420 nan 0.000 0.265 239 P C 0.408 177.733 177.300 0.042 0.000 1.222 239 P CA 1.063 64.204 63.100 0.067 0.000 0.767 239 P CB 0.447 32.184 31.700 0.061 0.000 0.801 240 G N 2.890 111.702 108.800 0.020 0.000 2.475 240 G HA2 -0.229 3.731 3.960 0.000 0.000 0.209 240 G HA3 -0.229 3.731 3.960 0.000 0.000 0.209 240 G C 0.405 175.301 174.900 -0.006 0.000 1.127 240 G CA -0.002 45.097 45.100 -0.001 0.000 0.681 240 G HN 0.596 nan 8.290 nan 0.000 0.517 241 D N 1.505 121.918 120.400 0.023 0.000 2.341 241 D HA 0.483 5.123 4.640 0.000 0.000 0.235 241 D C 0.205 176.514 176.300 0.015 0.000 1.265 241 D CA 1.326 55.344 54.000 0.030 0.000 0.888 241 D CB 0.524 41.361 40.800 0.061 0.000 1.192 241 D HN 0.264 nan 8.370 nan 0.000 0.462 242 T N 1.880 116.450 114.554 0.026 0.000 2.848 242 T HA 0.416 4.766 4.350 0.000 0.000 0.285 242 T C -0.246 174.498 174.700 0.072 0.000 0.995 242 T CA -0.587 61.531 62.100 0.030 0.000 0.970 242 T CB 0.811 69.684 68.868 0.009 0.000 0.976 242 T HN 0.353 nan 8.240 nan 0.000 0.441 243 I N 2.430 123.083 120.570 0.137 0.000 2.437 243 I HA 0.594 4.764 4.170 0.000 0.000 0.298 243 I C -0.766 175.436 176.117 0.140 0.000 0.984 243 I CA -0.199 61.159 61.300 0.097 0.000 1.214 243 I CB 1.257 39.340 38.000 0.137 0.000 1.365 243 I HN 0.537 nan 8.210 nan 0.000 0.469 244 T N 7.144 121.692 114.554 -0.010 0.000 2.965 244 T HA 0.426 4.776 4.350 0.000 0.000 0.306 244 T C -0.727 173.931 174.700 -0.071 0.000 0.991 244 T CA -0.228 61.910 62.100 0.064 0.000 1.001 244 T CB 0.342 69.231 68.868 0.034 0.000 0.984 244 T HN 0.213 nan 8.240 nan 0.000 0.446 245 F N 2.016 121.947 119.950 -0.032 0.000 2.375 245 F HA 0.566 5.093 4.527 0.000 0.000 0.333 245 F C 1.000 176.758 175.800 -0.070 0.000 1.104 245 F CA -0.945 56.992 58.000 -0.105 0.000 1.149 245 F CB 0.935 39.893 39.000 -0.070 0.000 1.190 245 F HN 0.459 nan 8.300 nan 0.000 0.533 246 E N 1.620 121.842 120.200 0.037 0.000 2.378 246 E HA 0.624 4.974 4.350 0.000 0.000 0.282 246 E C -1.739 174.777 176.600 -0.141 0.000 0.910 246 E CA -0.321 56.073 56.400 -0.010 0.000 0.816 246 E CB 1.086 30.763 29.700 -0.038 0.000 1.359 246 E HN 0.764 nan 8.360 nan 0.000 0.397 247 A N 1.802 124.609 122.820 -0.023 0.000 2.486 247 A HA 0.763 5.083 4.320 0.000 0.000 0.289 247 A C 0.009 177.704 177.584 0.186 0.000 1.176 247 A CA -0.378 51.629 52.037 -0.050 0.000 0.757 247 A CB 1.814 20.792 19.000 -0.036 0.000 1.337 247 A HN 0.499 nan 8.150 nan 0.000 0.423 248 T N -2.780 111.888 114.554 0.191 0.000 3.516 248 T HA 0.580 4.930 4.350 0.000 0.000 0.300 248 T C 0.308 174.792 174.700 -0.360 0.000 0.995 248 T CA 0.446 62.681 62.100 0.224 0.000 0.982 248 T CB -0.404 68.645 68.868 0.301 0.000 1.199 248 T HN 2.557 nan 8.240 nan 0.000 0.481 249 G N 1.417 109.874 108.800 -0.571 0.000 2.453 249 G HA2 0.245 4.205 3.960 0.000 0.000 0.665 249 G HA3 0.245 4.205 3.960 0.000 0.000 0.665 249 G C -0.117 174.232 174.900 -0.918 0.000 1.411 249 G CA -0.288 44.184 45.100 -1.046 0.000 0.889 249 G HN 0.348 nan 8.290 nan 0.000 0.651 250 N N -2.477 115.211 118.700 -1.687 0.000 2.984 250 N HA -0.185 4.556 4.740 0.000 0.000 0.227 250 N C 0.482 175.751 175.510 -0.402 0.000 0.903 250 N CA 1.262 53.681 53.050 -1.051 0.000 0.995 250 N CB -0.755 37.340 38.487 -0.653 0.000 1.065 250 N HN 1.411 nan 8.380 nan 0.000 0.585 251 L N 3.144 124.212 121.223 -0.259 0.000 2.312 251 L HA 0.345 4.685 4.340 0.000 0.000 0.287 251 L C 0.055 176.871 176.870 -0.090 0.000 1.091 251 L CA -0.242 54.526 54.840 -0.120 0.000 0.846 251 L CB 0.134 42.145 42.059 -0.080 0.000 1.219 251 L HN -0.011 nan 8.230 nan 0.000 0.439 252 I N 5.724 126.239 120.570 -0.092 0.000 2.406 252 I HA 0.212 4.382 4.170 0.000 0.000 0.293 252 I C 0.972 177.096 176.117 0.013 0.000 1.101 252 I CA 0.011 61.265 61.300 -0.076 0.000 1.334 252 I CB -0.267 37.674 38.000 -0.098 0.000 1.421 252 I HN 0.732 nan 8.210 nan 0.000 0.513 253 A N 9.775 132.544 122.820 -0.085 0.000 2.351 253 A HA 0.580 4.901 4.320 0.000 0.000 0.257 253 A C -2.310 175.291 177.584 0.029 0.000 1.087 253 A CA -1.222 50.734 52.037 -0.135 0.000 0.798 253 A CB -0.162 18.591 19.000 -0.411 0.000 1.033 253 A HN 0.455 nan 8.150 nan 0.000 0.488 254 P HA 0.045 nan 4.420 nan 0.000 0.276 254 P C -0.258 177.139 177.300 0.162 0.000 1.253 254 P CA 0.020 63.131 63.100 0.018 0.000 0.766 254 P CB 0.468 32.018 31.700 -0.249 0.000 0.845 255 W N 4.915 126.188 121.300 -0.045 0.000 2.798 255 W HA 0.228 4.888 4.660 0.000 0.000 0.260 255 W C -0.655 175.605 176.519 -0.432 0.000 1.165 255 W CA 0.801 58.102 57.345 -0.072 0.000 1.501 255 W CB -0.146 29.393 29.460 0.132 0.000 1.023 255 W HN 0.219 nan 8.180 nan 0.000 0.615 256 Y N 0.216 120.340 120.300 -0.295 0.000 2.462 256 Y HA 0.635 5.185 4.550 0.000 0.000 0.346 256 Y C 0.370 175.731 175.900 -0.897 0.000 0.976 256 Y CA -0.885 56.808 58.100 -0.678 0.000 1.044 256 Y CB 1.494 39.492 38.460 -0.770 0.000 1.230 256 Y HN -0.094 nan 8.280 nan 0.000 0.455 257 A N 2.104 124.223 122.820 -1.169 0.000 2.486 257 A HA 0.940 5.260 4.320 0.000 0.000 0.289 257 A C -1.993 174.778 177.584 -1.355 0.000 1.176 257 A CA -0.689 50.654 52.037 -1.157 0.000 0.757 257 A CB 1.093 19.503 19.000 -0.984 0.000 1.337 257 A HN 0.508 nan 8.150 nan 0.000 0.423 258 F N -0.539 119.173 119.950 -0.397 0.000 2.540 258 F HA 0.666 5.193 4.527 0.000 0.000 0.317 258 F C 0.482 176.305 175.800 0.037 0.000 1.104 258 F CA -0.751 57.086 58.000 -0.272 0.000 0.913 258 F CB 2.136 40.880 39.000 -0.427 0.000 1.170 258 F HN 0.652 nan 8.300 nan 0.000 0.450 259 A N 4.464 127.483 122.820 0.333 0.000 2.252 259 A HA 0.738 5.058 4.320 0.000 0.000 0.309 259 A C -0.665 177.121 177.584 0.336 0.000 1.285 259 A CA -0.517 51.717 52.037 0.328 0.000 0.900 259 A CB 0.001 19.173 19.000 0.286 0.000 1.157 259 A HN 0.798 nan 8.150 nan 0.000 0.536 260 L N 2.836 124.236 121.223 0.295 0.000 2.334 260 L HA 0.343 4.683 4.340 0.000 0.000 0.277 260 L C -0.103 176.871 176.870 0.173 0.000 1.075 260 L CA -0.672 54.330 54.840 0.271 0.000 0.804 260 L CB 0.869 43.069 42.059 0.235 0.000 1.174 260 L HN 0.599 nan 8.230 nan 0.000 0.438 261 N N 3.102 121.875 118.700 0.122 0.000 2.469 261 N HA 0.251 4.991 4.740 0.000 0.000 0.253 261 N C -0.737 174.782 175.510 0.015 0.000 0.970 261 N CA -0.677 52.401 53.050 0.047 0.000 0.940 261 N CB 1.587 40.069 38.487 -0.007 0.000 1.128 261 N HN 0.357 nan 8.380 nan 0.000 0.503 262 R N 1.159 121.677 120.500 0.031 0.000 2.296 262 R HA 0.377 4.717 4.340 0.000 0.000 0.323 262 R C 0.601 176.900 176.300 -0.003 0.000 1.067 262 R CA -0.317 55.797 56.100 0.024 0.000 0.946 262 R CB 0.482 30.806 30.300 0.040 0.000 0.991 262 R HN 0.544 nan 8.270 nan 0.000 0.448 263 G N 0.378 109.167 108.800 -0.018 0.000 2.537 263 G HA2 0.462 4.422 3.960 0.000 0.000 0.308 263 G HA3 0.462 4.422 3.960 0.000 0.000 0.308 263 G C -0.646 174.249 174.900 -0.008 0.000 1.237 263 G CA -0.420 44.663 45.100 -0.030 0.000 0.968 263 G HN 0.536 nan 8.290 nan 0.000 0.481 264 S N -1.486 114.210 115.700 -0.008 0.000 2.704 264 S HA 0.679 5.149 4.470 0.000 0.000 0.305 264 S C 0.935 175.535 174.600 0.000 0.000 1.107 264 S CA 0.331 58.531 58.200 0.001 0.000 0.993 264 S CB 1.500 64.701 63.200 0.001 0.000 1.110 264 S HN 2.507 nan 8.310 nan 0.000 0.534 265 G N -0.104 108.697 108.800 0.001 0.000 2.198 265 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 265 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 265 G C 0.079 174.985 174.900 0.009 0.000 1.025 265 G CA 0.470 45.569 45.100 -0.003 0.000 0.769 265 G HN 1.195 nan 8.290 nan 0.000 0.507 266 S N -1.415 114.302 115.700 0.029 0.000 2.759 266 S HA 1.011 5.481 4.470 0.000 0.000 0.310 266 S C 0.361 174.993 174.600 0.054 0.000 1.123 266 S CA 0.710 58.955 58.200 0.075 0.000 0.959 266 S CB 2.062 65.333 63.200 0.118 0.000 1.172 266 S HN 2.040 nan 8.310 nan 0.000 0.539 267 G N 0.168 109.019 108.800 0.085 0.000 2.328 267 G HA2 0.380 4.340 3.960 0.000 0.000 0.295 267 G HA3 0.380 4.340 3.960 0.000 0.000 0.295 267 G C -1.972 172.935 174.900 0.012 0.000 1.413 267 G CA -0.814 44.298 45.100 0.020 0.000 0.817 267 G HN 0.743 nan 8.290 nan 0.000 0.546 268 I N 0.961 121.501 120.570 -0.050 0.000 2.392 268 I HA 0.646 4.816 4.170 0.000 0.000 0.295 268 I C 0.289 176.352 176.117 -0.089 0.000 0.985 268 I CA -0.861 60.390 61.300 -0.082 0.000 1.221 268 I CB 1.607 39.531 38.000 -0.126 0.000 1.366 268 I HN 0.662 nan 8.210 nan 0.000 0.467 269 I N 1.218 121.739 120.570 -0.081 0.000 2.969 269 I HA 0.587 4.757 4.170 0.000 0.000 0.307 269 I C -0.940 175.117 176.117 -0.099 0.000 1.149 269 I CA -0.450 60.785 61.300 -0.109 0.000 1.008 269 I CB 2.634 40.544 38.000 -0.149 0.000 1.232 269 I HN 0.284 nan 8.210 nan 0.000 0.435 270 T N 2.841 117.330 114.554 -0.108 0.000 2.772 270 T HA 0.587 4.937 4.350 0.000 0.000 0.288 270 T C -0.555 174.094 174.700 -0.086 0.000 0.994 270 T CA -0.463 61.586 62.100 -0.085 0.000 0.951 270 T CB 0.885 69.712 68.868 -0.068 0.000 0.933 270 T HN 0.702 nan 8.240 nan 0.000 0.447 271 S N 1.803 117.465 115.700 -0.064 0.000 2.537 271 S HA 0.401 4.871 4.470 0.000 0.000 0.271 271 S C -1.189 173.397 174.600 -0.024 0.000 1.148 271 S CA -0.737 57.434 58.200 -0.048 0.000 0.868 271 S CB 1.444 64.605 63.200 -0.065 0.000 1.115 271 S HN 0.546 nan 8.310 nan 0.000 0.461 272 D N 2.084 122.482 120.400 -0.003 0.000 2.501 272 D HA 0.333 4.973 4.640 0.000 0.000 0.226 272 D C 0.326 176.632 176.300 0.009 0.000 1.198 272 D CA 0.044 54.044 54.000 0.001 0.000 0.830 272 D CB 0.933 41.737 40.800 0.007 0.000 1.014 272 D HN 0.597 nan 8.370 nan 0.000 0.496 273 A N 2.308 125.134 122.820 0.010 0.000 2.354 273 A HA 0.465 4.785 4.320 0.000 0.000 0.269 273 A C -2.156 175.436 177.584 0.012 0.000 1.109 273 A CA -1.076 50.968 52.037 0.011 0.000 0.800 273 A CB 0.286 19.292 19.000 0.010 0.000 1.045 273 A HN -0.084 nan 8.150 nan 0.000 0.489 274 P HA 0.144 nan 4.420 nan 0.000 0.268 274 P C -0.484 176.876 177.300 0.099 0.000 1.204 274 P CA 0.116 63.257 63.100 0.068 0.000 0.768 274 P CB 0.662 32.427 31.700 0.107 0.000 0.842 275 V N 4.984 124.983 119.914 0.141 0.000 2.498 275 V HA 0.244 4.364 4.120 0.000 0.000 0.279 275 V C 0.687 176.963 176.094 0.303 0.000 1.048 275 V CA -0.048 62.333 62.300 0.136 0.000 0.967 275 V CB 0.044 31.888 31.823 0.036 0.000 0.988 275 V HN 0.641 nan 8.190 nan 0.000 0.473 276 H N 1.807 120.877 119.070 0.001 0.000 2.908 276 H HA 0.297 4.853 4.556 0.000 0.000 0.350 276 H C -1.021 174.307 175.328 0.001 0.000 1.217 276 H CA -0.880 55.169 56.048 0.002 0.000 1.168 276 H CB 2.271 32.039 29.762 0.010 0.000 1.891 276 H HN 0.585 nan 8.280 nan 0.000 0.566 277 D N 1.446 121.909 120.400 0.105 0.000 2.558 277 D HA 0.188 4.828 4.640 0.000 0.000 0.221 277 D C -1.049 175.296 176.300 0.074 0.000 1.143 277 D CA 0.017 54.048 54.000 0.053 0.000 1.010 277 D CB -0.415 40.390 40.800 0.009 0.000 1.068 277 D HN 0.382 nan 8.370 nan 0.000 0.511 278 c N 3.318 121.969 118.600 0.085 0.000 2.698 278 c HA 0.711 5.281 4.570 0.000 0.000 0.309 278 c C -0.763 173.361 174.090 0.056 0.000 1.186 278 c CA -0.975 55.397 56.329 0.071 0.000 1.474 278 c CB 0.832 43.392 42.510 0.082 0.000 2.020 278 c HN 0.514 nan 8.230 nan 0.000 0.474 279 N N 2.121 120.847 118.700 0.043 0.000 2.361 279 N HA 0.763 5.503 4.740 0.000 0.000 0.302 279 N C -0.640 174.891 175.510 0.035 0.000 1.074 279 N CA 0.207 53.280 53.050 0.039 0.000 0.850 279 N CB 2.057 40.560 38.487 0.028 0.000 1.228 279 N HN 0.979 nan 8.380 nan 0.000 0.491 280 T N 0.508 115.083 114.554 0.037 0.000 2.787 280 T HA 0.399 4.750 4.350 0.000 0.000 0.297 280 T C -0.204 174.506 174.700 0.017 0.000 1.221 280 T CA -0.481 61.634 62.100 0.025 0.000 1.006 280 T CB 0.958 69.840 68.868 0.024 0.000 1.328 280 T HN 0.481 nan 8.240 nan 0.000 0.509 281 K N -0.045 120.359 120.400 0.005 0.000 2.380 281 K HA 0.293 4.613 4.320 0.000 0.000 0.198 281 K C -0.017 176.572 176.600 -0.018 0.000 1.070 281 K CA -0.010 56.276 56.287 -0.003 0.000 1.040 281 K CB 0.656 33.153 32.500 -0.004 0.000 0.903 281 K HN 0.477 nan 8.250 nan 0.000 0.549 282 c N 1.832 120.418 118.600 -0.023 0.000 2.599 282 c HA 0.418 4.989 4.570 0.000 0.000 0.354 282 c C -1.486 172.562 174.090 -0.071 0.000 1.092 282 c CA -0.541 55.760 56.329 -0.047 0.000 1.280 282 c CB 0.879 43.372 42.510 -0.029 0.000 1.829 282 c HN 0.328 nan 8.230 nan 0.000 0.454 283 Q N 3.195 122.911 119.800 -0.140 0.000 2.342 283 Q HA 0.847 5.187 4.340 0.000 0.000 0.267 283 Q C -0.167 175.674 176.000 -0.266 0.000 1.038 283 Q CA 0.087 55.769 55.803 -0.201 0.000 0.832 283 Q CB 2.048 30.597 28.738 -0.315 0.000 1.323 283 Q HN 0.962 nan 8.270 nan 0.000 0.448 284 T N -0.164 114.230 114.554 -0.266 0.000 2.864 284 T HA 0.560 4.910 4.350 0.000 0.000 0.299 284 T C -2.259 172.193 174.700 -0.414 0.000 1.166 284 T CA -1.953 59.926 62.100 -0.368 0.000 1.007 284 T CB 1.487 70.164 68.868 -0.318 0.000 1.219 284 T HN 0.410 nan 8.240 nan 0.000 0.506 285 P HA -0.041 nan 4.420 nan 0.000 0.223 285 P C 0.916 178.045 177.300 -0.285 0.000 1.144 285 P CA 0.999 63.804 63.100 -0.491 0.000 0.783 285 P CB -0.022 31.248 31.700 -0.717 0.000 0.771 286 H N -1.943 116.914 119.070 -0.356 0.000 2.547 286 H HA 0.410 4.966 4.556 0.000 0.000 0.272 286 H C 1.404 176.495 175.328 -0.396 0.000 0.971 286 H CA 1.061 56.898 56.048 -0.352 0.000 1.245 286 H CB 0.182 29.655 29.762 -0.482 0.000 1.440 286 H HN 0.081 nan 8.280 nan 0.000 0.540 287 G N -0.970 107.706 108.800 -0.206 0.000 2.337 287 G HA2 0.392 4.352 3.960 0.000 0.000 0.298 287 G HA3 0.392 4.352 3.960 0.000 0.000 0.298 287 G C -1.406 173.466 174.900 -0.046 0.000 1.335 287 G CA -0.416 44.654 45.100 -0.049 0.000 0.875 287 G HN 0.374 nan 8.290 nan 0.000 0.579 288 A N -0.593 122.242 122.820 0.025 0.000 2.316 288 A HA 0.824 5.145 4.320 0.000 0.000 0.284 288 A C 0.079 177.695 177.584 0.053 0.000 1.115 288 A CA -0.309 51.735 52.037 0.012 0.000 0.812 288 A CB 0.332 19.344 19.000 0.020 0.000 1.064 288 A HN 0.871 nan 8.150 nan 0.000 0.489 289 I N 1.066 121.654 120.570 0.031 0.000 2.603 289 I HA 0.330 4.500 4.170 0.000 0.000 0.300 289 I C -0.285 175.851 176.117 0.032 0.000 1.017 289 I CA -0.558 60.773 61.300 0.052 0.000 1.098 289 I CB 2.197 40.226 38.000 0.049 0.000 1.279 289 I HN 0.768 nan 8.210 nan 0.000 0.437 290 N N 3.613 122.334 118.700 0.035 0.000 2.690 290 N HA 0.358 5.098 4.740 0.000 0.000 0.255 290 N C -1.429 174.094 175.510 0.022 0.000 1.195 290 N CA -0.146 52.918 53.050 0.023 0.000 0.790 290 N CB 1.077 39.577 38.487 0.020 0.000 1.216 290 N HN 0.627 nan 8.380 nan 0.000 0.528 291 S N 0.925 116.635 115.700 0.018 0.000 2.638 291 S HA 0.602 5.072 4.470 0.000 0.000 0.274 291 S C -0.180 174.422 174.600 0.003 0.000 1.157 291 S CA -0.327 57.883 58.200 0.016 0.000 0.826 291 S CB 0.844 64.060 63.200 0.027 0.000 1.139 291 S HN 0.463 nan 8.310 nan 0.000 0.474 292 S N 1.349 117.049 115.700 -0.001 0.000 2.730 292 S HA 0.417 4.887 4.470 0.000 0.000 0.244 292 S C 0.118 174.703 174.600 -0.025 0.000 1.022 292 S CA -0.487 57.704 58.200 -0.014 0.000 1.014 292 S CB -0.483 62.710 63.200 -0.011 0.000 0.963 292 S HN 0.560 nan 8.310 nan 0.000 0.540 293 L N 2.631 123.847 121.223 -0.013 0.000 2.436 293 L HA 0.308 4.648 4.340 0.000 0.000 0.265 293 L C -0.944 175.879 176.870 -0.079 0.000 1.168 293 L CA -1.800 53.030 54.840 -0.017 0.000 0.815 293 L CB 0.487 42.564 42.059 0.030 0.000 1.109 293 L HN 0.039 nan 8.230 nan 0.000 0.462 294 P HA -0.056 nan 4.420 nan 0.000 0.225 294 P C -0.151 176.764 177.300 -0.642 0.000 1.156 294 P CA 1.214 64.034 63.100 -0.468 0.000 0.787 294 P CB 0.269 31.574 31.700 -0.657 0.000 0.802 295 F N -0.261 119.692 119.950 0.005 0.000 2.620 295 F HA 0.529 5.056 4.527 0.000 0.000 0.320 295 F C 0.083 175.893 175.800 0.017 0.000 1.069 295 F CA -1.003 56.998 58.000 0.002 0.000 0.953 295 F CB 1.566 40.551 39.000 -0.024 0.000 1.322 295 F HN -0.270 nan 8.300 nan 0.000 0.479 296 Q N 0.205 120.151 119.800 0.245 0.000 2.391 296 Q HA 0.418 4.758 4.340 0.000 0.000 0.279 296 Q C -1.493 174.603 176.000 0.159 0.000 1.028 296 Q CA -0.944 54.968 55.803 0.181 0.000 0.836 296 Q CB 1.778 30.623 28.738 0.178 0.000 1.414 296 Q HN 0.505 nan 8.270 nan 0.000 0.397 297 N N 1.752 120.542 118.700 0.149 0.000 2.497 297 N HA 0.253 4.993 4.740 0.000 0.000 0.284 297 N C -0.535 175.163 175.510 0.313 0.000 1.459 297 N CA -0.274 52.852 53.050 0.126 0.000 0.899 297 N CB 0.043 38.526 38.487 -0.005 0.000 1.316 297 N HN 0.778 nan 8.380 nan 0.000 0.500 298 I N -0.880 119.906 120.570 0.359 0.000 2.556 298 I HA 0.101 4.271 4.170 0.000 0.000 0.251 298 I C 0.170 176.452 176.117 0.274 0.000 1.105 298 I CA 0.616 62.097 61.300 0.301 0.000 1.436 298 I CB 0.017 38.151 38.000 0.223 0.000 1.139 298 I HN 0.267 nan 8.210 nan 0.000 0.438 299 H N 0.224 119.282 119.070 -0.020 0.000 3.140 299 H HA 0.140 4.696 4.556 0.000 0.000 0.336 299 H C -2.349 172.498 175.328 -0.802 0.000 1.142 299 H CA -0.934 54.849 56.048 -0.442 0.000 1.308 299 H CB 2.487 31.996 29.762 -0.422 0.000 1.970 299 H HN -0.240 nan 8.280 nan 0.000 0.521 300 P HA -0.054 nan 4.420 nan 0.000 0.222 300 P C 0.366 177.550 177.300 -0.193 0.000 1.153 300 P CA 0.318 62.937 63.100 -0.801 0.000 0.798 300 P CB 0.795 32.056 31.700 -0.731 0.000 0.796 301 V N 0.906 120.880 119.914 0.102 0.000 2.508 301 V HA 0.221 4.341 4.120 0.000 0.000 0.281 301 V C 0.577 176.568 176.094 -0.172 0.000 1.041 301 V CA 0.755 63.016 62.300 -0.065 0.000 1.016 301 V CB 0.633 32.364 31.823 -0.153 0.000 0.984 301 V HN 0.063 nan 8.190 nan 0.000 0.478 302 T N 6.037 120.498 114.554 -0.155 0.000 2.900 302 T HA 0.699 5.049 4.350 0.000 0.000 0.303 302 T C -0.814 173.783 174.700 -0.171 0.000 1.142 302 T CA -0.335 61.671 62.100 -0.158 0.000 1.007 302 T CB 1.496 70.312 68.868 -0.086 0.000 1.156 302 T HN 0.422 nan 8.240 nan 0.000 0.490 303 I N 2.254 122.704 120.570 -0.201 0.000 2.548 303 I HA 0.602 4.772 4.170 0.000 0.000 0.287 303 I C 0.579 176.609 176.117 -0.146 0.000 1.103 303 I CA -0.353 60.827 61.300 -0.200 0.000 1.049 303 I CB 1.589 39.375 38.000 -0.357 0.000 1.232 303 I HN 0.959 nan 8.210 nan 0.000 0.429 304 G N 5.814 114.562 108.800 -0.087 0.000 2.460 304 G HA2 -0.097 3.864 3.960 0.000 0.000 0.207 304 G HA3 -0.097 3.864 3.960 0.000 0.000 0.207 304 G C -0.929 173.946 174.900 -0.042 0.000 1.170 304 G CA -0.673 44.394 45.100 -0.055 0.000 1.151 304 G HN 0.580 nan 8.290 nan 0.000 0.575 305 E N 0.248 120.428 120.200 -0.034 0.000 2.207 305 E HA 0.543 4.893 4.350 0.000 0.000 0.250 305 E C -0.621 175.963 176.600 -0.026 0.000 0.890 305 E CA -0.526 55.857 56.400 -0.028 0.000 0.749 305 E CB 1.335 31.021 29.700 -0.023 0.000 1.193 305 E HN 0.662 nan 8.360 nan 0.000 0.423 306 c N 2.487 121.073 118.600 -0.024 0.000 2.871 306 c HA 0.629 5.199 4.570 0.000 0.000 0.351 306 c C -2.007 172.077 174.090 -0.010 0.000 1.338 306 c CA -1.424 54.898 56.329 -0.013 0.000 1.686 306 c CB 0.772 43.277 42.510 -0.008 0.000 2.135 306 c HN 0.586 nan 8.230 nan 0.000 0.476 307 P HA 0.362 nan 4.420 nan 0.000 0.276 307 P C -1.153 176.174 177.300 0.045 0.000 1.261 307 P CA -0.469 62.626 63.100 -0.008 0.000 0.800 307 P CB 0.436 32.150 31.700 0.024 0.000 1.066 308 K N 1.099 121.519 120.400 0.034 0.000 2.339 308 K HA 0.122 4.442 4.320 0.000 0.000 0.286 308 K C -0.897 175.855 176.600 0.254 0.000 1.050 308 K CA -0.185 56.188 56.287 0.143 0.000 0.956 308 K CB -0.617 31.977 32.500 0.158 0.000 0.990 308 K HN 0.286 nan 8.250 nan 0.000 0.475 309 Y N 3.865 124.227 120.300 0.102 0.000 2.497 309 Y HA 0.387 4.938 4.550 0.000 0.000 0.334 309 Y C -0.533 175.416 175.900 0.083 0.000 1.199 309 Y CA 0.201 58.350 58.100 0.082 0.000 1.425 309 Y CB 0.563 39.045 38.460 0.037 0.000 1.291 309 Y HN 0.339 nan 8.280 nan 0.000 0.562 310 V N 7.322 126.746 119.914 -0.818 0.000 3.178 310 V HA 0.329 4.449 4.120 0.000 0.000 0.302 310 V C 0.131 175.782 176.094 -0.738 0.000 1.262 310 V CA -0.968 60.967 62.300 -0.608 0.000 1.030 310 V CB 2.429 34.055 31.823 -0.327 0.000 1.074 310 V HN 0.842 nan 8.190 nan 0.000 0.438 311 R N 0.919 121.149 120.500 -0.451 0.000 2.297 311 R HA 0.196 4.536 4.340 0.000 0.000 0.197 311 R C 0.735 176.916 176.300 -0.199 0.000 0.943 311 R CA 0.065 55.990 56.100 -0.292 0.000 1.038 311 R CB 0.210 30.409 30.300 -0.168 0.000 0.957 311 R HN 0.653 nan 8.270 nan 0.000 0.484 312 S N 0.042 115.611 115.700 -0.219 0.000 2.559 312 S HA -0.038 4.432 4.470 0.000 0.000 0.282 312 S C 1.093 175.625 174.600 -0.113 0.000 1.336 312 S CA 0.123 58.223 58.200 -0.166 0.000 1.037 312 S CB 1.324 64.397 63.200 -0.211 0.000 0.853 312 S HN 0.158 nan 8.310 nan 0.000 0.523 313 T N 1.368 115.873 114.554 -0.081 0.000 3.034 313 T HA 0.156 4.506 4.350 0.000 0.000 0.248 313 T C 0.540 175.216 174.700 -0.040 0.000 1.040 313 T CA 0.500 62.571 62.100 -0.048 0.000 1.107 313 T CB 0.084 68.929 68.868 -0.037 0.000 0.932 313 T HN 0.549 nan 8.240 nan 0.000 0.474 314 K N 0.767 121.135 120.400 -0.053 0.000 2.501 314 K HA 0.534 4.854 4.320 0.000 0.000 0.252 314 K C -2.102 174.465 176.600 -0.056 0.000 0.934 314 K CA -0.616 55.647 56.287 -0.040 0.000 0.797 314 K CB 1.437 33.919 32.500 -0.029 0.000 1.270 314 K HN 0.032 nan 8.250 nan 0.000 0.431 315 L N 4.650 125.851 121.223 -0.037 0.000 2.489 315 L HA 0.383 4.723 4.340 0.000 0.000 0.257 315 L C -0.810 176.063 176.870 0.004 0.000 1.215 315 L CA -0.461 54.355 54.840 -0.039 0.000 0.915 315 L CB 1.443 43.464 42.059 -0.064 0.000 1.146 315 L HN 0.562 nan 8.230 nan 0.000 0.494 316 R N 2.874 123.375 120.500 0.002 0.000 2.387 316 R HA 0.583 4.923 4.340 0.000 0.000 0.314 316 R C -0.779 175.531 176.300 0.018 0.000 0.958 316 R CA -0.480 55.630 56.100 0.016 0.000 0.846 316 R CB 1.710 32.017 30.300 0.011 0.000 1.147 316 R HN 0.412 nan 8.270 nan 0.000 0.447 317 M N 4.362 123.980 119.600 0.030 0.000 2.129 317 M HA 0.409 4.889 4.480 0.000 0.000 0.348 317 M C -0.612 175.707 176.300 0.032 0.000 1.116 317 M CA -0.438 54.880 55.300 0.030 0.000 1.022 317 M CB 1.468 34.092 32.600 0.039 0.000 1.599 317 M HN 0.814 nan 8.290 nan 0.000 0.449 318 A N 3.356 126.192 122.820 0.027 0.000 2.466 318 A HA 0.425 4.745 4.320 0.000 0.000 0.238 318 A C 0.767 178.373 177.584 0.035 0.000 1.074 318 A CA 0.368 52.425 52.037 0.034 0.000 0.774 318 A CB 0.062 19.076 19.000 0.024 0.000 1.015 318 A HN 0.993 nan 8.150 nan 0.000 0.498 319 T N -0.478 114.106 114.554 0.051 0.000 3.177 319 T HA 0.370 4.720 4.350 0.000 0.000 0.262 319 T C 1.156 175.868 174.700 0.021 0.000 0.959 319 T CA 0.640 62.760 62.100 0.034 0.000 0.996 319 T CB -0.675 68.219 68.868 0.044 0.000 1.185 319 T HN 1.111 nan 8.240 nan 0.000 0.486 320 G N 2.293 111.137 108.800 0.075 0.000 2.494 320 G HA2 0.639 4.599 3.960 0.000 0.000 0.270 320 G HA3 0.639 4.599 3.960 0.000 0.000 0.270 320 G C -0.217 174.723 174.900 0.066 0.000 1.423 320 G CA -0.657 44.489 45.100 0.076 0.000 1.055 320 G HN 0.722 nan 8.290 nan 0.000 0.536 321 L N -2.957 118.318 121.223 0.086 0.000 2.299 321 L HA 0.718 5.058 4.340 0.000 0.000 0.268 321 L C 0.641 177.527 176.870 0.028 0.000 1.012 321 L CA -1.345 53.507 54.840 0.020 0.000 0.816 321 L CB 1.156 43.193 42.059 -0.036 0.000 1.355 321 L HN 0.394 nan 8.230 nan 0.000 0.457 322 R N 1.376 121.860 120.500 -0.027 0.000 2.480 322 R HA -0.021 4.319 4.340 0.000 0.000 0.303 322 R C -0.485 175.828 176.300 0.022 0.000 0.985 322 R CA 0.088 56.180 56.100 -0.013 0.000 1.051 322 R CB -0.024 30.249 30.300 -0.045 0.000 0.935 322 R HN 0.711 nan 8.270 nan 0.000 0.410 323 N N 4.980 123.702 118.700 0.037 0.000 2.415 323 N HA 0.126 4.866 4.740 0.000 0.000 0.246 323 N C -1.018 174.516 175.510 0.040 0.000 1.078 323 N CA -0.158 52.917 53.050 0.043 0.000 0.942 323 N CB 0.469 38.970 38.487 0.024 0.000 1.140 323 N HN 0.499 nan 8.380 nan 0.000 0.501 324 I N 5.810 126.424 120.570 0.074 0.000 2.503 324 I HA 0.256 4.426 4.170 0.000 0.000 0.277 324 I C -1.406 174.726 176.117 0.025 0.000 1.078 324 I CA -1.784 59.555 61.300 0.066 0.000 1.184 324 I CB 1.485 39.560 38.000 0.125 0.000 1.353 324 I HN 0.468 nan 8.210 nan 0.000 0.490 325 P HA -0.178 nan 4.420 nan 0.000 0.215 325 P C 1.169 178.453 177.300 -0.026 0.000 1.157 325 P CA 1.125 64.209 63.100 -0.027 0.000 0.868 325 P CB 0.216 31.903 31.700 -0.022 0.000 0.788 326 A N -1.448 121.363 122.820 -0.014 0.000 2.750 326 A HA -0.303 4.017 4.320 0.000 0.000 0.298 326 A C 0.695 178.266 177.584 -0.021 0.000 1.500 326 A CA 1.164 53.192 52.037 -0.014 0.000 0.891 326 A CB -2.149 16.841 19.000 -0.016 0.000 0.972 326 A HN 0.421 nan 8.150 nan 0.000 0.531 327 R N 0.000 120.487 120.500 -0.021 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 327 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535