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 2wrg_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 PSRQ 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 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 6 T N -1.108 113.446 114.554 -0.000 0.000 2.865 6 T HA 0.895 5.240 4.350 -0.008 0.000 0.294 6 T C -0.643 174.057 174.700 0.000 0.000 1.119 6 T CA -0.837 61.263 62.100 -0.000 0.000 1.007 6 T CB 1.951 70.818 68.868 -0.001 0.000 1.225 6 T HN 0.411 nan 8.240 nan 0.000 0.515 7 I N 0.011 120.582 120.570 0.001 0.000 2.752 7 I HA 0.655 4.820 4.170 -0.008 0.000 0.295 7 I C -1.572 174.547 176.117 0.003 0.000 1.219 7 I CA -0.668 60.633 61.300 0.002 0.000 1.030 7 I CB 1.544 39.546 38.000 0.004 0.000 1.259 7 I HN 1.018 nan 8.210 nan 0.000 0.423 8 C N 6.583 125.884 119.300 0.001 0.000 2.561 8 C HA 0.664 5.119 4.460 -0.008 0.000 0.319 8 C C -0.321 174.674 174.990 0.007 0.000 1.198 8 C CA -0.605 58.414 59.018 0.001 0.000 1.665 8 C CB 1.209 28.944 27.740 -0.009 0.000 2.258 8 C HN 0.491 nan 8.230 nan 0.000 0.493 9 I N 2.092 122.672 120.570 0.017 0.000 2.488 9 I HA 0.806 4.971 4.170 -0.008 0.000 0.299 9 I C 0.781 176.920 176.117 0.036 0.000 0.984 9 I CA 0.843 62.163 61.300 0.033 0.000 1.250 9 I CB 1.215 39.242 38.000 0.046 0.000 1.389 9 I HN 0.965 nan 8.210 nan 0.000 0.488 10 G N 3.764 112.597 108.800 0.055 0.000 2.495 10 G HA2 0.560 4.515 3.960 -0.008 0.000 0.294 10 G HA3 0.560 4.515 3.960 -0.008 0.000 0.294 10 G C -2.035 172.933 174.900 0.114 0.000 1.397 10 G CA -0.646 44.468 45.100 0.023 0.000 0.790 10 G HN 0.491 nan 8.290 nan 0.000 0.486 11 Y N -1.710 118.614 120.300 0.040 0.000 2.576 11 Y HA 0.796 5.341 4.550 -0.008 0.000 0.346 11 Y C -0.020 175.934 175.900 0.089 0.000 1.018 11 Y CA -1.551 56.589 58.100 0.067 0.000 1.050 11 Y CB 1.022 39.517 38.460 0.058 0.000 1.280 11 Y HN 0.827 nan 8.280 nan 0.000 0.474 12 H N 1.297 120.487 119.070 0.200 0.000 2.871 12 H HA 0.587 5.138 4.556 -0.008 0.000 0.355 12 H C -0.846 174.569 175.328 0.144 0.000 1.092 12 H CA 0.615 56.740 56.048 0.129 0.000 1.420 12 H CB 0.622 30.471 29.762 0.145 0.000 1.400 12 H HN 1.024 nan 8.280 nan 0.000 0.604 13 A N 4.031 126.489 122.820 -0.603 0.000 2.566 13 A HA 0.602 4.917 4.320 -0.008 0.000 0.292 13 A C -1.044 176.161 177.584 -0.633 0.000 1.112 13 A CA -0.324 51.454 52.037 -0.432 0.000 0.707 13 A CB 1.573 20.455 19.000 -0.196 0.000 1.302 13 A HN 1.035 nan 8.150 nan 0.000 0.409 14 N N -0.959 117.552 118.700 -0.314 0.000 3.449 14 N HA 0.178 4.913 4.740 -0.008 0.000 0.312 14 N C -0.545 174.902 175.510 -0.105 0.000 1.557 14 N CA -0.149 52.784 53.050 -0.195 0.000 0.864 14 N CB 0.004 38.423 38.487 -0.114 0.000 1.799 14 N HN 0.396 nan 8.380 nan 0.000 0.554 15 N N -1.073 117.587 118.700 -0.067 0.000 2.449 15 N HA 0.022 4.757 4.740 -0.008 0.000 0.191 15 N C -0.183 175.299 175.510 -0.047 0.000 1.161 15 N CA -0.122 52.900 53.050 -0.047 0.000 0.863 15 N CB -0.287 38.182 38.487 -0.029 0.000 0.980 15 N HN 0.505 nan 8.380 nan 0.000 0.458 16 S N 0.572 116.232 115.700 -0.067 0.000 2.572 16 S HA 0.178 4.643 4.470 -0.008 0.000 0.279 16 S C 1.000 175.572 174.600 -0.047 0.000 1.341 16 S CA 0.138 58.297 58.200 -0.068 0.000 1.043 16 S CB 0.453 63.583 63.200 -0.117 0.000 0.887 16 S HN 0.516 nan 8.310 nan 0.000 0.516 17 T N 0.070 114.604 114.554 -0.034 0.000 3.111 17 T HA 0.255 4.600 4.350 -0.008 0.000 0.284 17 T C -0.438 174.251 174.700 -0.017 0.000 0.983 17 T CA -0.580 61.506 62.100 -0.023 0.000 0.900 17 T CB -0.197 68.660 68.868 -0.018 0.000 1.132 17 T HN 0.493 nan 8.240 nan 0.000 0.531 18 D N 4.064 124.453 120.400 -0.019 0.000 2.525 18 D HA 0.253 4.888 4.640 -0.008 0.000 0.235 18 D C 0.532 176.829 176.300 -0.004 0.000 1.137 18 D CA 0.923 54.918 54.000 -0.008 0.000 0.868 18 D CB 1.059 41.856 40.800 -0.005 0.000 1.180 18 D HN 0.594 nan 8.370 nan 0.000 0.465 19 T N -1.750 112.804 114.554 -0.001 0.000 2.876 19 T HA 0.655 5.001 4.350 -0.008 0.000 0.289 19 T C -0.151 174.550 174.700 0.003 0.000 1.014 19 T CA -0.968 61.132 62.100 -0.000 0.000 0.986 19 T CB 1.421 70.287 68.868 -0.003 0.000 1.021 19 T HN 0.204 nan 8.240 nan 0.000 0.458 20 V N -0.987 118.929 119.914 0.003 0.000 2.914 20 V HA 0.732 4.848 4.120 -0.008 0.000 0.314 20 V C -1.219 174.874 176.094 -0.003 0.000 1.084 20 V CA -1.048 61.254 62.300 0.003 0.000 0.963 20 V CB 2.116 33.945 31.823 0.009 0.000 1.025 20 V HN 0.902 nan 8.190 nan 0.000 0.432 21 D N 2.437 122.832 120.400 -0.007 0.000 2.198 21 D HA 0.568 5.204 4.640 -0.008 0.000 0.245 21 D C 0.305 176.598 176.300 -0.011 0.000 1.079 21 D CA 0.173 54.166 54.000 -0.011 0.000 0.854 21 D CB 2.154 42.944 40.800 -0.017 0.000 1.148 21 D HN 1.035 nan 8.370 nan 0.000 0.456 22 T N -2.036 112.511 114.554 -0.010 0.000 2.922 22 T HA 0.243 4.588 4.350 -0.008 0.000 0.281 22 T C 1.061 175.753 174.700 -0.013 0.000 1.005 22 T CA -0.690 61.403 62.100 -0.011 0.000 0.982 22 T CB 1.325 70.187 68.868 -0.009 0.000 1.158 22 T HN 0.032 nan 8.240 nan 0.000 0.566 23 V N 0.512 120.418 119.914 -0.013 0.000 2.453 23 V HA 0.126 4.241 4.120 -0.008 0.000 0.247 23 V C 2.046 178.133 176.094 -0.013 0.000 1.048 23 V CA 1.375 63.666 62.300 -0.014 0.000 1.049 23 V CB -0.922 30.893 31.823 -0.013 0.000 0.672 23 V HN 0.785 nan 8.190 nan 0.000 0.457 24 L N -0.412 120.804 121.223 -0.012 0.000 2.375 24 L HA 0.294 4.630 4.340 -0.008 0.000 0.215 24 L C 0.989 177.853 176.870 -0.010 0.000 1.108 24 L CA 0.549 55.383 54.840 -0.011 0.000 0.830 24 L CB 0.106 42.159 42.059 -0.010 0.000 0.959 24 L HN 0.387 nan 8.230 nan 0.000 0.457 25 E N 0.487 120.681 120.200 -0.010 0.000 2.290 25 E HA 0.276 4.622 4.350 -0.008 0.000 0.274 25 E C -1.005 175.589 176.600 -0.010 0.000 0.889 25 E CA -0.602 55.792 56.400 -0.009 0.000 0.760 25 E CB 1.789 31.484 29.700 -0.008 0.000 1.206 25 E HN -0.055 nan 8.360 nan 0.000 0.419 26 K N 2.373 122.767 120.400 -0.010 0.000 2.154 26 K HA 0.209 4.524 4.320 -0.008 0.000 0.264 26 K C -0.209 176.386 176.600 -0.009 0.000 1.008 26 K CA -0.503 55.778 56.287 -0.011 0.000 0.937 26 K CB 0.533 33.026 32.500 -0.011 0.000 1.002 26 K HN 0.552 nan 8.250 nan 0.000 0.469 27 N N 1.196 119.891 118.700 -0.008 0.000 2.608 27 N HA -0.163 4.572 4.740 -0.008 0.000 0.273 27 N C -1.645 173.862 175.510 -0.005 0.000 1.133 27 N CA 0.264 53.310 53.050 -0.007 0.000 0.726 27 N CB -0.471 38.011 38.487 -0.007 0.000 0.890 27 N HN 0.211 nan 8.380 nan 0.000 0.548 28 V N 2.317 122.228 119.914 -0.004 0.000 2.417 28 V HA 0.319 4.434 4.120 -0.008 0.000 0.291 28 V C 0.788 176.882 176.094 0.000 0.000 1.024 28 V CA -0.582 61.717 62.300 -0.002 0.000 0.861 28 V CB 1.956 33.778 31.823 -0.002 0.000 0.985 28 V HN 0.350 nan 8.190 nan 0.000 0.436 29 T N 5.332 119.886 114.554 0.000 0.000 2.851 29 T HA 0.477 4.822 4.350 -0.008 0.000 0.298 29 T C -0.080 174.623 174.700 0.004 0.000 0.977 29 T CA -0.112 61.987 62.100 -0.001 0.000 1.126 29 T CB 0.983 69.847 68.868 -0.005 0.000 0.916 29 T HN 0.723 nan 8.240 nan 0.000 0.529 30 V N 0.840 120.757 119.914 0.004 0.000 3.001 30 V HA 0.641 4.756 4.120 -0.008 0.000 0.314 30 V C 1.206 177.297 176.094 -0.004 0.000 1.099 30 V CA -0.592 61.719 62.300 0.018 0.000 0.989 30 V CB 1.347 33.191 31.823 0.034 0.000 1.040 30 V HN 0.847 nan 8.190 nan 0.000 0.434 31 T N -0.912 113.652 114.554 0.017 0.000 2.951 31 T HA 0.092 4.437 4.350 -0.008 0.000 0.268 31 T C 0.511 174.938 174.700 -0.455 0.000 1.073 31 T CA 1.553 63.575 62.100 -0.129 0.000 1.134 31 T CB -0.548 68.362 68.868 0.069 0.000 0.884 31 T HN 0.937 nan 8.240 nan 0.000 0.479 32 H N 0.002 119.109 119.070 0.061 0.000 3.012 32 H HA 0.693 5.244 4.556 -0.008 0.000 0.367 32 H C -0.811 174.535 175.328 0.029 0.000 1.211 32 H CA -0.515 55.559 56.048 0.043 0.000 1.139 32 H CB 2.118 31.901 29.762 0.036 0.000 1.838 32 H HN 0.381 nan 8.280 nan 0.000 0.550 33 S N 0.062 115.848 115.700 0.143 0.000 2.587 33 S HA 0.686 5.151 4.470 -0.008 0.000 0.269 33 S C -1.108 173.532 174.600 0.067 0.000 1.154 33 S CA -0.576 57.675 58.200 0.085 0.000 0.824 33 S CB 1.121 64.353 63.200 0.054 0.000 1.118 33 S HN 0.939 nan 8.310 nan 0.000 0.462 34 V N -0.771 119.174 119.914 0.052 0.000 2.914 34 V HA 0.684 4.799 4.120 -0.008 0.000 0.314 34 V C -0.492 175.627 176.094 0.043 0.000 1.084 34 V CA -0.910 61.416 62.300 0.044 0.000 0.963 34 V CB 1.644 33.489 31.823 0.037 0.000 1.025 34 V HN 1.091 nan 8.190 nan 0.000 0.432 35 N N 1.731 120.455 118.700 0.041 0.000 2.498 35 N HA 0.499 5.234 4.740 -0.008 0.000 0.287 35 N C 0.086 175.633 175.510 0.061 0.000 1.097 35 N CA -0.737 52.342 53.050 0.048 0.000 0.973 35 N CB 1.527 40.038 38.487 0.041 0.000 1.153 35 N HN 0.826 nan 8.380 nan 0.000 0.472 36 L N 2.558 123.836 121.223 0.092 0.000 2.731 36 L HA 0.254 4.589 4.340 -0.008 0.000 0.240 36 L C -0.368 176.620 176.870 0.196 0.000 1.120 36 L CA -0.073 54.851 54.840 0.140 0.000 0.913 36 L CB 0.395 42.585 42.059 0.218 0.000 1.213 36 L HN 0.491 nan 8.230 nan 0.000 0.515 37 L N 0.671 121.983 121.223 0.148 0.000 2.305 37 L HA 0.428 4.763 4.340 -0.008 0.000 0.284 37 L C -0.158 176.773 176.870 0.102 0.000 1.013 37 L CA -0.329 54.603 54.840 0.154 0.000 0.819 37 L CB 1.372 43.493 42.059 0.103 0.000 1.227 37 L HN -0.127 nan 8.230 nan 0.000 0.417 38 E N 2.469 122.732 120.200 0.106 0.000 2.257 38 E HA 0.245 4.590 4.350 -0.008 0.000 0.278 38 E C -0.591 176.068 176.600 0.099 0.000 1.049 38 E CA 0.189 56.641 56.400 0.086 0.000 0.876 38 E CB 0.661 30.410 29.700 0.082 0.000 1.035 38 E HN 0.637 nan 8.360 nan 0.000 0.419 39 D N 1.369 121.817 120.400 0.080 0.000 2.620 39 D HA 0.156 4.791 4.640 -0.008 0.000 0.260 39 D C -0.818 175.523 176.300 0.069 0.000 1.367 39 D CA -0.454 53.597 54.000 0.085 0.000 0.805 39 D CB 0.141 40.978 40.800 0.063 0.000 1.096 39 D HN 0.080 nan 8.370 nan 0.000 0.488 40 S N -0.047 115.691 115.700 0.064 0.000 2.532 40 S HA 0.548 5.013 4.470 -0.008 0.000 0.299 40 S C -0.833 173.809 174.600 0.070 0.000 1.105 40 S CA -0.889 57.321 58.200 0.017 0.000 1.018 40 S CB 1.209 64.403 63.200 -0.010 0.000 1.021 40 S HN 0.556 nan 8.310 nan 0.000 0.483 41 H N 0.814 119.912 119.070 0.047 0.000 2.713 41 H HA 0.637 5.191 4.556 -0.004 0.000 0.340 41 H C -0.073 175.274 175.328 0.031 0.000 1.271 41 H CA -0.958 55.118 56.048 0.047 0.000 1.306 41 H CB 0.614 30.420 29.762 0.073 0.000 1.839 41 H HN 0.474 nan 8.280 nan 0.000 0.627 45 K N 0.540 121.035 120.400 0.158 0.000 2.426 45 K HA 0.670 4.986 4.320 -0.008 0.000 0.251 45 K C -0.553 176.125 176.600 0.130 0.000 0.941 45 K CA -0.681 55.717 56.287 0.184 0.000 0.808 45 K CB 2.660 35.302 32.500 0.238 0.000 1.265 45 K HN -0.035 nan 8.250 nan 0.000 0.432 46 L N 2.841 124.135 121.223 0.119 0.000 2.325 46 L HA 0.260 4.596 4.340 -0.008 0.000 0.284 46 L C -0.363 176.587 176.870 0.134 0.000 1.089 46 L CA -0.600 54.304 54.840 0.107 0.000 0.836 46 L CB 0.068 42.174 42.059 0.078 0.000 1.184 46 L HN 0.646 nan 8.230 nan 0.000 0.444 47 c N 2.834 121.522 118.600 0.147 0.000 2.354 47 c HA 0.390 4.955 4.570 -0.008 0.000 0.381 47 c C 1.211 175.402 174.090 0.168 0.000 1.240 47 c CA -0.923 55.485 56.329 0.132 0.000 2.089 47 c CB 1.853 44.419 42.510 0.093 0.000 2.234 47 c HN 0.762 nan 8.230 nan 0.000 0.544 48 K N 0.476 120.946 120.400 0.117 0.000 2.706 48 K HA 0.047 4.362 4.320 -0.008 0.000 0.290 48 K C 0.665 177.345 176.600 0.134 0.000 1.063 48 K CA -0.249 56.109 56.287 0.119 0.000 0.967 48 K CB -0.080 32.461 32.500 0.068 0.000 1.157 48 K HN 0.383 nan 8.250 nan 0.000 0.476 49 K N 0.876 121.303 120.400 0.046 0.000 3.785 49 K HA -0.279 4.036 4.320 -0.008 0.000 0.265 49 K C 0.762 177.380 176.600 0.030 0.000 0.768 49 K CA 1.225 57.530 56.287 0.030 0.000 0.544 49 K CB -1.845 30.670 32.500 0.026 0.000 1.799 49 K HN 0.943 nan 8.250 nan 0.000 0.448 50 G N -1.050 107.770 108.800 0.034 0.000 2.320 50 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.242 50 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.242 50 G C 0.452 175.371 174.900 0.032 0.000 1.033 50 G CA 0.307 45.424 45.100 0.028 0.000 0.620 50 G HN 0.400 nan 8.290 nan 0.000 0.517 51 I N 1.674 122.268 120.570 0.040 0.000 2.566 51 I HA 0.647 4.812 4.170 -0.008 0.000 0.303 51 I C 0.854 176.997 176.117 0.045 0.000 0.983 51 I CA -0.507 60.815 61.300 0.038 0.000 1.235 51 I CB 1.781 39.800 38.000 0.031 0.000 1.386 51 I HN 0.337 nan 8.210 nan 0.000 0.494 52 A N 6.061 128.890 122.820 0.014 0.000 2.279 52 A HA 0.711 5.026 4.320 -0.008 0.000 0.303 52 A C -2.484 175.017 177.584 -0.139 0.000 1.108 52 A CA -1.588 50.424 52.037 -0.041 0.000 0.830 52 A CB 0.234 19.203 19.000 -0.052 0.000 1.106 52 A HN 0.425 nan 8.150 nan 0.000 0.493 53 P HA 0.247 nan 4.420 nan 0.000 0.275 53 P C -0.633 176.376 177.300 -0.486 0.000 1.228 53 P CA -0.320 62.349 63.100 -0.719 0.000 0.786 53 P CB 0.686 31.703 31.700 -1.137 0.000 0.927 54 L N 2.866 123.725 121.223 -0.607 0.000 2.360 54 L HA 0.132 4.467 4.340 -0.008 0.000 0.276 54 L C 0.134 176.597 176.870 -0.679 0.000 1.121 54 L CA 0.639 55.011 54.840 -0.780 0.000 0.845 54 L CB -0.115 41.017 42.059 -1.545 0.000 1.143 54 L HN 0.275 nan 8.230 nan 0.000 0.452 55 Q N 5.391 124.869 119.800 -0.537 0.000 2.274 55 Q HA 0.356 4.691 4.340 -0.008 0.000 0.260 55 Q C -0.005 175.716 176.000 -0.465 0.000 0.974 55 Q CA -0.556 54.989 55.803 -0.430 0.000 0.876 55 Q CB 2.249 30.807 28.738 -0.301 0.000 1.297 55 Q HN 0.779 nan 8.270 nan 0.000 0.446 56 L N 0.982 121.964 121.223 -0.402 0.000 2.731 56 L HA 0.220 4.555 4.340 -0.008 0.000 0.240 56 L C 1.084 177.824 176.870 -0.217 0.000 1.120 56 L CA 0.330 54.943 54.840 -0.379 0.000 0.913 56 L CB 0.175 41.992 42.059 -0.403 0.000 1.213 56 L HN 1.048 nan 8.230 nan 0.000 0.515 57 G N 2.289 110.979 108.800 -0.183 0.000 2.565 57 G HA2 -0.397 3.558 3.960 -0.008 0.000 0.295 57 G HA3 -0.397 3.558 3.960 -0.008 0.000 0.295 57 G C 0.933 175.779 174.900 -0.091 0.000 1.165 57 G CA 0.546 45.574 45.100 -0.120 0.000 0.977 57 G HN 0.323 nan 8.290 nan 0.000 0.546 58 K N 0.932 121.297 120.400 -0.060 0.000 2.444 58 K HA 0.263 4.578 4.320 -0.008 0.000 0.193 58 K C 0.663 177.247 176.600 -0.027 0.000 1.024 58 K CA 0.896 57.160 56.287 -0.038 0.000 1.077 58 K CB -0.374 32.114 32.500 -0.020 0.000 0.833 58 K HN 0.532 nan 8.250 nan 0.000 0.517 59 c N 2.996 121.575 118.600 -0.034 0.000 2.364 59 c HA 0.388 4.954 4.570 -0.008 0.000 0.356 59 c C 0.289 174.360 174.090 -0.032 0.000 1.201 59 c CA -1.027 55.297 56.329 -0.008 0.000 2.227 59 c CB 0.815 43.345 42.510 0.034 0.000 2.387 59 c HN 0.646 nan 8.230 nan 0.000 0.546 60 N N 1.108 119.810 118.700 0.003 0.000 2.502 60 N HA 0.368 5.103 4.740 -0.008 0.000 0.280 60 N C 0.838 176.384 175.510 0.060 0.000 1.223 60 N CA -0.891 52.159 53.050 -0.000 0.000 0.966 60 N CB 0.271 38.773 38.487 0.026 0.000 1.203 60 N HN 0.433 nan 8.380 nan 0.000 0.565 61 I N -0.498 120.106 120.570 0.056 0.000 2.181 61 I HA -0.346 3.819 4.170 -0.008 0.000 0.247 61 I C 2.119 178.345 176.117 0.183 0.000 1.081 61 I CA 2.107 63.502 61.300 0.158 0.000 1.340 61 I CB -1.941 36.074 38.000 0.024 0.000 1.036 61 I HN 0.753 nan 8.210 nan 0.000 0.417 62 A N 1.118 123.993 122.820 0.093 0.000 1.858 62 A HA -0.084 4.232 4.320 -0.008 0.000 0.216 62 A C 2.562 180.128 177.584 -0.030 0.000 1.190 62 A CA 1.981 53.971 52.037 -0.078 0.000 0.617 62 A CB -1.394 17.395 19.000 -0.351 0.000 0.827 62 A HN 0.438 nan 8.150 nan 0.000 0.443 63 G N -1.626 107.183 108.800 0.016 0.000 2.422 63 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.218 63 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.218 63 G C 1.406 176.360 174.900 0.090 0.000 1.146 63 G CA 1.164 46.292 45.100 0.047 0.000 0.769 63 G HN 0.760 nan 8.290 nan 0.000 0.547 64 W N 1.039 122.297 121.300 -0.070 0.000 2.381 64 W HA 0.126 4.781 4.660 -0.009 0.000 0.301 64 W C 2.089 178.597 176.519 -0.019 0.000 1.205 64 W CA 0.814 58.117 57.345 -0.069 0.000 1.285 64 W CB -0.339 29.035 29.460 -0.144 0.000 1.133 64 W HN 0.097 nan 8.180 nan 0.000 0.521 65 L N 0.310 121.279 121.223 -0.424 0.000 2.005 65 L HA -0.208 4.127 4.340 -0.008 0.000 0.207 65 L C 2.578 179.338 176.870 -0.184 0.000 1.072 65 L CA 1.407 55.915 54.840 -0.554 0.000 0.744 65 L CB -0.986 40.849 42.059 -0.373 0.000 0.895 65 L HN 0.040 nan 8.230 nan 0.000 0.433 66 L N -0.420 120.680 121.223 -0.205 0.000 2.201 66 L HA -0.039 4.296 4.340 -0.008 0.000 0.212 66 L C 1.208 177.964 176.870 -0.190 0.000 1.105 66 L CA 0.796 55.429 54.840 -0.346 0.000 0.775 66 L CB -0.615 40.984 42.059 -0.766 0.000 0.913 66 L HN 0.579 nan 8.230 nan 0.000 0.440 67 G N 0.936 109.693 108.800 -0.072 0.000 2.255 67 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.239 67 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.239 67 G C 0.085 175.050 174.900 0.109 0.000 1.083 67 G CA -0.059 45.035 45.100 -0.009 0.000 0.826 67 G HN 0.384 nan 8.290 nan 0.000 0.493 68 N N 0.382 119.183 118.700 0.168 0.000 2.293 68 N HA 0.059 4.794 4.740 -0.008 0.000 0.253 68 N C -0.727 174.815 175.510 0.054 0.000 1.248 68 N CA -0.345 52.791 53.050 0.144 0.000 0.845 68 N CB 0.937 39.499 38.487 0.125 0.000 1.073 68 N HN 0.088 nan 8.380 nan 0.000 0.464 69 P HA -0.040 nan 4.420 nan 0.000 0.231 69 P C 0.325 177.696 177.300 0.119 0.000 1.158 69 P CA 0.943 64.063 63.100 0.033 0.000 0.763 69 P CB 0.280 32.033 31.700 0.088 0.000 0.805 70 E N -1.633 118.629 120.200 0.104 0.000 2.474 70 E HA 0.038 4.383 4.350 -0.008 0.000 0.194 70 E C 0.259 176.904 176.600 0.076 0.000 1.041 70 E CA 0.387 56.851 56.400 0.106 0.000 0.874 70 E CB -0.161 29.583 29.700 0.074 0.000 0.914 70 E HN 0.277 nan 8.360 nan 0.000 0.498 71 c N 2.101 120.741 118.600 0.066 0.000 2.339 71 c HA 0.290 4.855 4.570 -0.008 0.000 0.361 71 c C 1.030 175.151 174.090 0.051 0.000 1.378 71 c CA -0.859 55.510 56.329 0.067 0.000 1.763 71 c CB -1.100 41.477 42.510 0.112 0.000 2.632 71 c HN 0.129 nan 8.230 nan 0.000 0.576 72 D N 1.038 121.458 120.400 0.034 0.000 2.348 72 D HA 0.013 4.649 4.640 -0.008 0.000 0.211 72 D C 2.014 178.321 176.300 0.011 0.000 0.998 72 D CA 0.593 54.594 54.000 0.002 0.000 0.873 72 D CB 0.257 41.048 40.800 -0.015 0.000 0.925 72 D HN 0.602 nan 8.370 nan 0.000 0.524 73 L N -1.138 120.098 121.223 0.021 0.000 2.200 73 L HA 0.169 4.504 4.340 -0.008 0.000 0.200 73 L C 1.921 178.795 176.870 0.006 0.000 1.072 73 L CA 0.359 55.205 54.840 0.010 0.000 0.787 73 L CB -1.203 40.857 42.059 0.003 0.000 0.957 73 L HN -0.138 nan 8.230 nan 0.000 0.459 74 L N -0.433 120.790 121.223 0.000 0.000 2.737 74 L HA 0.134 4.470 4.340 -0.008 0.000 0.246 74 L C 1.370 178.277 176.870 0.062 0.000 1.153 74 L CA 0.325 55.149 54.840 -0.027 0.000 0.920 74 L CB -0.882 41.107 42.059 -0.117 0.000 1.090 74 L HN 0.203 nan 8.230 nan 0.000 0.430 75 L N 2.244 123.524 121.223 0.096 0.000 3.499 75 L HA 0.042 4.377 4.340 -0.008 0.000 0.265 75 L C 0.292 177.247 176.870 0.142 0.000 1.324 75 L CA 0.281 55.208 54.840 0.145 0.000 1.067 75 L CB -1.065 41.026 42.059 0.052 0.000 1.487 75 L HN 0.601 nan 8.230 nan 0.000 0.415 76 T N -2.209 112.421 114.554 0.126 0.000 3.066 76 T HA 0.779 5.125 4.350 -0.008 0.000 0.318 76 T C -0.530 174.219 174.700 0.081 0.000 0.979 76 T CA -0.479 61.675 62.100 0.091 0.000 1.025 76 T CB 1.861 70.743 68.868 0.023 0.000 1.002 76 T HN 0.165 nan 8.240 nan 0.000 0.453 77 A N 1.931 124.869 122.820 0.196 0.000 2.601 77 A HA 0.897 5.212 4.320 -0.008 0.000 0.291 77 A C 0.401 178.199 177.584 0.356 0.000 1.075 77 A CA -0.221 51.961 52.037 0.242 0.000 0.671 77 A CB 1.031 20.197 19.000 0.276 0.000 1.277 77 A HN 1.694 nan 8.150 nan 0.000 0.417 78 S N -1.065 114.846 115.700 0.351 0.000 2.456 78 S HA 0.545 5.011 4.470 -0.008 0.000 0.282 78 S C -0.002 174.711 174.600 0.189 0.000 1.057 78 S CA 0.994 59.366 58.200 0.286 0.000 1.321 78 S CB 0.074 63.376 63.200 0.170 0.000 1.117 78 S HN 2.469 nan 8.310 nan 0.000 0.584 79 S N 0.036 115.825 115.700 0.148 0.000 2.639 79 S HA 0.503 4.968 4.470 -0.008 0.000 0.319 79 S C -2.158 172.464 174.600 0.037 0.000 0.991 79 S CA -0.434 57.708 58.200 -0.096 0.000 0.858 79 S CB -0.023 63.139 63.200 -0.064 0.000 1.068 79 S HN 0.964 nan 8.310 nan 0.000 0.458 80 W N 2.931 124.167 121.300 -0.107 0.000 3.107 80 W HA 0.679 5.332 4.660 -0.013 0.000 0.331 80 W C 0.509 176.963 176.519 -0.108 0.000 1.204 80 W CA -0.331 56.921 57.345 -0.155 0.000 1.184 80 W CB 0.609 29.910 29.460 -0.264 0.000 1.421 80 W HN 0.578 nan 8.180 nan 0.000 0.544 81 S N 0.231 116.027 115.700 0.159 0.000 2.478 81 S HA 0.260 4.725 4.470 -0.008 0.000 0.222 81 S C -0.063 174.740 174.600 0.338 0.000 1.008 81 S CA 0.948 59.254 58.200 0.176 0.000 0.928 81 S CB -0.620 62.703 63.200 0.205 0.000 0.781 81 S HN 0.927 nan 8.310 nan 0.000 0.518 82 Y N -1.719 118.682 120.300 0.169 0.000 2.741 82 Y HA 0.705 5.254 4.550 -0.002 0.000 0.339 82 Y C -1.627 174.255 175.900 -0.030 0.000 1.226 82 Y CA -1.834 56.319 58.100 0.088 0.000 1.072 82 Y CB 0.511 38.964 38.460 -0.011 0.000 1.331 82 Y HN -0.040 nan 8.280 nan 0.000 0.453 83 I N 2.374 122.903 120.570 -0.068 0.000 2.460 83 I HA 0.599 4.764 4.170 -0.008 0.000 0.298 83 I C -0.888 175.087 176.117 -0.235 0.000 0.989 83 I CA -1.355 59.727 61.300 -0.364 0.000 1.173 83 I CB 1.939 39.705 38.000 -0.391 0.000 1.338 83 I HN 0.469 nan 8.210 nan 0.000 0.456 84 V N 5.356 125.064 119.914 -0.343 0.000 2.459 84 V HA 0.403 4.518 4.120 -0.008 0.000 0.295 84 V C -0.248 175.707 176.094 -0.232 0.000 1.029 84 V CA -0.574 61.598 62.300 -0.214 0.000 0.874 84 V CB 1.746 33.447 31.823 -0.204 0.000 0.985 84 V HN 0.705 nan 8.190 nan 0.000 0.438 85 E N 1.663 121.763 120.200 -0.166 0.000 2.277 85 E HA 0.704 5.049 4.350 -0.008 0.000 0.266 85 E C -0.627 175.907 176.600 -0.111 0.000 0.901 85 E CA -0.572 55.739 56.400 -0.149 0.000 0.782 85 E CB 2.547 32.169 29.700 -0.131 0.000 1.228 85 E HN 0.861 nan 8.360 nan 0.000 0.424 86 T N -2.178 112.318 114.554 -0.096 0.000 2.910 86 T HA 0.252 4.597 4.350 -0.008 0.000 0.287 86 T C 0.894 175.563 174.700 -0.052 0.000 1.050 86 T CA -0.693 61.364 62.100 -0.071 0.000 1.011 86 T CB 1.391 70.216 68.868 -0.072 0.000 1.195 86 T HN 0.248 nan 8.240 nan 0.000 0.540 87 S N 0.791 116.469 115.700 -0.037 0.000 2.419 87 S HA -0.059 4.406 4.470 -0.008 0.000 0.235 87 S C 0.953 175.539 174.600 -0.024 0.000 1.019 87 S CA 0.680 58.865 58.200 -0.025 0.000 0.982 87 S CB -0.464 62.727 63.200 -0.016 0.000 0.789 87 S HN 0.720 nan 8.310 nan 0.000 0.490 88 N N 1.582 120.264 118.700 -0.030 0.000 3.025 88 N HA 0.252 4.987 4.740 -0.008 0.000 0.315 88 N C -0.939 174.551 175.510 -0.033 0.000 1.511 88 N CA 0.100 53.134 53.050 -0.027 0.000 1.097 88 N CB 1.008 39.479 38.487 -0.026 0.000 1.395 88 N HN 0.023 nan 8.380 nan 0.000 0.511 89 S N 0.814 116.495 115.700 -0.032 0.000 2.235 89 S HA 0.108 4.574 4.470 -0.008 0.000 0.152 89 S C 0.776 175.366 174.600 -0.018 0.000 1.649 89 S CA -0.554 57.624 58.200 -0.036 0.000 1.277 89 S CB 0.116 63.281 63.200 -0.059 0.000 1.299 89 S HN 0.346 nan 8.310 nan 0.000 0.388 90 E N 0.352 120.548 120.200 -0.007 0.000 2.511 90 E HA 0.126 4.471 4.350 -0.008 0.000 0.209 90 E C -0.393 176.215 176.600 0.013 0.000 0.986 90 E CA -0.298 56.105 56.400 0.005 0.000 0.974 90 E CB -0.029 29.674 29.700 0.005 0.000 1.030 90 E HN 0.506 nan 8.360 nan 0.000 0.490 91 N N 1.704 120.413 118.700 0.014 0.000 2.406 91 N HA 0.199 4.934 4.740 -0.008 0.000 0.265 91 N C -0.040 175.491 175.510 0.036 0.000 1.203 91 N CA 0.225 53.292 53.050 0.028 0.000 0.945 91 N CB 1.169 39.675 38.487 0.031 0.000 1.165 91 N HN 0.227 nan 8.380 nan 0.000 0.485 92 G N 1.173 109.996 108.800 0.038 0.000 3.481 92 G HA2 0.024 3.979 3.960 -0.008 0.000 0.180 92 G HA3 0.024 3.979 3.960 -0.008 0.000 0.180 92 G C -0.436 174.489 174.900 0.043 0.000 1.345 92 G CA -0.096 45.017 45.100 0.021 0.000 1.104 92 G HN 0.297 nan 8.290 nan 0.000 0.749 93 T N 1.710 116.266 114.554 0.004 0.000 2.848 93 T HA 0.285 4.630 4.350 -0.008 0.000 0.283 93 T C 1.512 176.314 174.700 0.170 0.000 0.919 93 T CA 0.290 62.426 62.100 0.060 0.000 1.071 93 T CB -0.236 68.660 68.868 0.046 0.000 0.912 93 T HN 0.618 nan 8.240 nan 0.000 0.570 94 c N 2.752 121.489 118.600 0.229 0.000 2.505 94 c HA 0.225 4.791 4.570 -0.008 0.000 0.279 94 c C 1.254 175.444 174.090 0.167 0.000 1.316 94 c CA -0.661 55.741 56.329 0.123 0.000 1.720 94 c CB -1.223 41.292 42.510 0.009 0.000 2.050 94 c HN 0.706 nan 8.230 nan 0.000 0.493 95 Y N 5.186 125.591 120.300 0.176 0.000 2.436 95 Y HA 0.375 4.920 4.550 -0.009 0.000 0.336 95 Y C -1.900 174.149 175.900 0.249 0.000 1.049 95 Y CA -2.422 55.807 58.100 0.216 0.000 1.294 95 Y CB 0.503 39.126 38.460 0.271 0.000 1.179 95 Y HN 0.241 nan 8.280 nan 0.000 0.520 96 P HA 0.293 nan 4.420 nan 0.000 0.267 96 P C -0.165 177.266 177.300 0.219 0.000 1.200 96 P CA 0.432 63.604 63.100 0.120 0.000 0.772 96 P CB 1.226 32.918 31.700 -0.013 0.000 0.855 97 G N 1.413 110.315 108.800 0.170 0.000 2.337 97 G HA2 0.182 4.138 3.960 -0.008 0.000 0.298 97 G HA3 0.182 4.138 3.960 -0.008 0.000 0.298 97 G C -2.168 172.787 174.900 0.093 0.000 1.335 97 G CA -0.711 44.447 45.100 0.096 0.000 0.875 97 G HN 0.392 nan 8.290 nan 0.000 0.579 98 D N -0.270 120.133 120.400 0.006 0.000 2.217 98 D HA 0.535 5.170 4.640 -0.008 0.000 0.243 98 D C -0.845 175.469 176.300 0.023 0.000 1.054 98 D CA -0.021 54.003 54.000 0.039 0.000 0.838 98 D CB 1.660 42.474 40.800 0.023 0.000 1.162 98 D HN 0.316 nan 8.370 nan 0.000 0.472 99 F N 2.966 122.901 119.950 -0.024 0.000 2.390 99 F HA 0.305 4.830 4.527 -0.003 0.000 0.361 99 F C -0.136 175.666 175.800 0.003 0.000 1.124 99 F CA -1.020 56.951 58.000 -0.049 0.000 1.149 99 F CB 0.335 39.172 39.000 -0.272 0.000 1.160 99 F HN 0.168 nan 8.300 nan 0.000 0.501 100 I N 6.136 126.821 120.570 0.193 0.000 2.556 100 I HA -0.015 4.150 4.170 -0.008 0.000 0.284 100 I C 0.346 176.793 176.117 0.550 0.000 1.114 100 I CA 0.111 61.556 61.300 0.241 0.000 1.418 100 I CB 0.126 38.152 38.000 0.043 0.000 1.394 100 I HN 0.587 nan 8.210 nan 0.000 0.552 101 D N 4.355 125.018 120.400 0.439 0.000 2.689 101 D HA -0.301 4.334 4.640 -0.008 0.000 0.237 101 D C 0.822 177.469 176.300 0.579 0.000 1.148 101 D CA 0.627 54.925 54.000 0.497 0.000 0.656 101 D CB -0.891 40.226 40.800 0.528 0.000 1.050 101 D HN 0.642 nan 8.370 nan 0.000 0.426 102 Y N 0.832 121.264 120.300 0.221 0.000 2.163 102 Y HA -0.141 4.408 4.550 -0.000 0.000 0.288 102 Y C 2.007 177.819 175.900 -0.147 0.000 1.136 102 Y CA 2.180 60.206 58.100 -0.124 0.000 1.147 102 Y CB -0.001 38.308 38.460 -0.251 0.000 0.987 102 Y HN -0.010 nan 8.280 nan 0.000 0.509 103 E N 0.312 120.423 120.200 -0.148 0.000 2.118 103 E HA -0.176 4.169 4.350 -0.008 0.000 0.195 103 E C 2.100 178.609 176.600 -0.152 0.000 0.992 103 E CA 1.482 57.732 56.400 -0.250 0.000 0.804 103 E CB -0.191 29.446 29.700 -0.106 0.000 0.741 103 E HN 0.470 nan 8.360 nan 0.000 0.458 104 E N 0.140 120.348 120.200 0.014 0.000 2.051 104 E HA -0.164 4.182 4.350 -0.008 0.000 0.192 104 E C 2.101 178.688 176.600 -0.022 0.000 0.991 104 E CA 0.640 57.097 56.400 0.095 0.000 0.799 104 E CB -0.287 29.592 29.700 0.298 0.000 0.748 104 E HN 0.184 nan 8.360 nan 0.000 0.449 105 L N 1.588 122.689 121.223 -0.203 0.000 2.046 105 L HA -0.167 4.168 4.340 -0.008 0.000 0.208 105 L C 2.257 178.892 176.870 -0.392 0.000 1.077 105 L CA 1.702 56.157 54.840 -0.642 0.000 0.747 105 L CB -0.332 41.054 42.059 -1.122 0.000 0.896 105 L HN -0.045 nan 8.230 nan 0.000 0.432 106 R N -0.679 119.583 120.500 -0.396 0.000 2.105 106 R HA -0.209 4.126 4.340 -0.008 0.000 0.239 106 R C 2.166 178.350 176.300 -0.193 0.000 1.135 106 R CA 1.402 57.297 56.100 -0.342 0.000 0.967 106 R CB -0.333 29.659 30.300 -0.514 0.000 0.861 106 R HN 0.415 nan 8.270 nan 0.000 0.442 107 E N 0.928 121.036 120.200 -0.152 0.000 2.072 107 E HA -0.159 4.187 4.350 -0.008 0.000 0.190 107 E C 1.939 178.520 176.600 -0.032 0.000 0.982 107 E CA 1.386 57.742 56.400 -0.072 0.000 0.803 107 E CB 0.069 29.745 29.700 -0.039 0.000 0.755 107 E HN 0.229 nan 8.360 nan 0.000 0.453 108 Q N -0.430 119.349 119.800 -0.035 0.000 2.084 108 Q HA -0.106 4.229 4.340 -0.008 0.000 0.202 108 Q C 1.697 177.709 176.000 0.020 0.000 0.978 108 Q CA 0.883 56.691 55.803 0.009 0.000 0.844 108 Q CB -0.129 28.621 28.738 0.021 0.000 0.898 108 Q HN 0.293 nan 8.270 nan 0.000 0.426 109 L N 1.532 122.761 121.223 0.011 0.000 2.610 109 L HA -0.020 4.315 4.340 -0.008 0.000 0.232 109 L C 2.277 179.287 176.870 0.232 0.000 1.149 109 L CA 1.016 55.928 54.840 0.120 0.000 0.872 109 L CB -1.031 41.112 42.059 0.140 0.000 0.992 109 L HN 0.185 nan 8.230 nan 0.000 0.447 110 S N -1.812 113.964 115.700 0.127 0.000 2.419 110 S HA -0.041 4.424 4.470 -0.008 0.000 0.233 110 S C 0.919 175.673 174.600 0.257 0.000 1.016 110 S CA 0.565 58.859 58.200 0.156 0.000 0.974 110 S CB -0.381 62.854 63.200 0.060 0.000 0.786 110 S HN 0.479 nan 8.310 nan 0.000 0.492 111 S N -0.895 114.870 115.700 0.108 0.000 2.546 111 S HA 0.799 5.265 4.470 -0.008 0.000 0.274 111 S C -1.106 173.297 174.600 -0.328 0.000 1.121 111 S CA -0.736 57.410 58.200 -0.089 0.000 0.887 111 S CB 2.104 65.288 63.200 -0.026 0.000 1.094 111 S HN 0.267 nan 8.310 nan 0.000 0.474 112 V N 1.832 121.326 119.914 -0.700 0.000 3.077 112 V HA 0.565 4.681 4.120 -0.008 0.000 0.299 112 V C 0.685 176.450 176.094 -0.547 0.000 1.276 112 V CA -0.075 61.819 62.300 -0.677 0.000 0.993 112 V CB 2.325 33.447 31.823 -1.169 0.000 1.076 112 V HN 1.200 nan 8.190 nan 0.000 0.434 113 S N 1.721 117.253 115.700 -0.280 0.000 2.460 113 S HA 0.206 4.671 4.470 -0.008 0.000 0.185 113 S C 0.638 175.180 174.600 -0.097 0.000 0.908 113 S CA 0.089 58.187 58.200 -0.169 0.000 0.894 113 S CB 0.071 63.220 63.200 -0.085 0.000 0.855 113 S HN 0.602 nan 8.310 nan 0.000 0.574 114 S N 1.779 117.468 115.700 -0.018 0.000 2.404 114 S HA 0.559 5.025 4.470 -0.008 0.000 0.309 114 S C -1.332 173.348 174.600 0.133 0.000 1.076 114 S CA -0.487 57.743 58.200 0.049 0.000 1.095 114 S CB -0.186 63.034 63.200 0.035 0.000 0.972 114 S HN 0.448 nan 8.310 nan 0.000 0.484 115 F N 3.217 123.178 119.950 0.018 0.000 2.430 115 F HA 0.444 4.967 4.527 -0.005 0.000 0.362 115 F C -0.347 175.583 175.800 0.217 0.000 1.103 115 F CA -0.628 57.440 58.000 0.114 0.000 1.045 115 F CB 0.748 39.810 39.000 0.103 0.000 1.276 115 F HN 0.365 nan 8.300 nan 0.000 0.444 116 E N 4.984 125.065 120.200 -0.200 0.000 2.158 116 E HA 0.241 4.587 4.350 -0.008 0.000 0.271 116 E C -0.968 175.534 176.600 -0.164 0.000 0.911 116 E CA -0.863 55.479 56.400 -0.096 0.000 0.767 116 E CB 1.553 31.257 29.700 0.006 0.000 1.120 116 E HN 0.427 nan 8.360 nan 0.000 0.405 117 K N 4.413 124.762 120.400 -0.084 0.000 2.234 117 K HA 0.396 4.711 4.320 -0.008 0.000 0.282 117 K C -1.056 175.540 176.600 -0.006 0.000 1.039 117 K CA -0.336 55.837 56.287 -0.189 0.000 0.928 117 K CB 0.359 32.777 32.500 -0.136 0.000 1.039 117 K HN 0.501 nan 8.250 nan 0.000 0.470 118 F N 0.065 119.878 119.950 -0.228 0.000 2.664 118 F HA 0.388 4.910 4.527 -0.008 0.000 0.317 118 F C -0.922 174.741 175.800 -0.228 0.000 1.108 118 F CA -1.180 56.740 58.000 -0.133 0.000 0.957 118 F CB 1.234 40.143 39.000 -0.152 0.000 1.365 118 F HN 0.444 nan 8.300 nan 0.000 0.475 119 E N 2.523 122.578 120.200 -0.242 0.000 1.986 119 E HA 0.218 4.564 4.350 -0.008 0.000 0.264 119 E C 0.596 176.933 176.600 -0.439 0.000 1.023 119 E CA -0.300 55.664 56.400 -0.726 0.000 0.834 119 E CB 0.795 30.148 29.700 -0.577 0.000 1.111 119 E HN 0.827 nan 8.360 nan 0.000 0.417 120 I N 4.013 124.137 120.570 -0.744 0.000 2.162 120 I HA -0.082 4.083 4.170 -0.008 0.000 0.238 120 I C -0.044 175.742 176.117 -0.552 0.000 1.076 120 I CA 1.066 61.913 61.300 -0.756 0.000 1.353 120 I CB 0.329 37.600 38.000 -1.214 0.000 1.063 120 I HN 0.369 nan 8.210 nan 0.000 0.408 121 F N 2.380 122.211 119.950 -0.199 0.000 2.359 121 F HA 0.416 4.939 4.527 -0.008 0.000 0.370 121 F C -2.277 173.455 175.800 -0.114 0.000 1.077 121 F CA -2.450 55.438 58.000 -0.188 0.000 1.136 121 F CB 0.585 39.486 39.000 -0.166 0.000 1.387 121 F HN -0.083 nan 8.300 nan 0.000 0.468 122 P HA -0.066 nan 4.420 nan 0.000 0.264 122 P C 0.689 177.925 177.300 -0.107 0.000 1.183 122 P CA 0.180 63.312 63.100 0.053 0.000 0.763 122 P CB 0.998 32.699 31.700 0.001 0.000 0.807 123 K N 2.561 122.834 120.400 -0.213 0.000 1.973 123 K HA -0.080 4.235 4.320 -0.008 0.000 0.212 123 K C 0.420 176.907 176.600 -0.189 0.000 1.047 123 K CA 1.644 57.650 56.287 -0.468 0.000 0.937 123 K CB -0.502 31.384 32.500 -1.023 0.000 0.721 123 K HN 0.539 nan 8.250 nan 0.000 0.440 124 T N -0.447 114.040 114.554 -0.110 0.000 3.414 124 T HA 0.252 4.597 4.350 -0.008 0.000 0.304 124 T C 0.281 174.947 174.700 -0.057 0.000 1.241 124 T CA 0.032 62.096 62.100 -0.060 0.000 1.076 124 T CB 0.769 69.623 68.868 -0.023 0.000 1.134 124 T HN 0.356 nan 8.240 nan 0.000 0.759 125 S N 1.702 117.346 115.700 -0.093 0.000 6.756 125 S HA -0.104 4.361 4.470 -0.008 0.000 0.065 125 S C 1.547 176.028 174.600 -0.198 0.000 1.337 125 S CA 0.526 58.661 58.200 -0.109 0.000 1.217 125 S CB -0.980 62.168 63.200 -0.085 0.000 1.427 125 S HN 0.437 nan 8.310 nan 0.000 0.516 126 S N 0.248 115.726 115.700 -0.370 0.000 2.406 126 S HA 0.163 4.629 4.470 -0.008 0.000 0.228 126 S C -0.008 174.124 174.600 -0.779 0.000 1.020 126 S CA 0.964 58.742 58.200 -0.704 0.000 0.965 126 S CB -0.275 62.263 63.200 -1.104 0.000 0.798 126 S HN 0.679 nan 8.310 nan 0.000 0.488 127 W N 3.304 124.529 121.300 -0.126 0.000 1.906 127 W HA 0.356 5.011 4.660 -0.008 0.000 0.311 127 W C -2.627 173.856 176.519 -0.059 0.000 0.785 127 W CA -2.278 54.994 57.345 -0.122 0.000 1.899 127 W CB 0.205 29.556 29.460 -0.181 0.000 2.111 127 W HN 0.082 nan 8.180 nan 0.000 0.352 128 P HA 0.152 nan 4.420 nan 0.000 0.276 128 P C 0.368 177.726 177.300 0.097 0.000 1.261 128 P CA 0.091 63.230 63.100 0.066 0.000 0.800 128 P CB 0.950 32.657 31.700 0.011 0.000 1.066 129 N N -2.283 116.402 118.700 -0.024 0.000 2.936 129 N HA -0.148 4.588 4.740 -0.008 0.000 0.236 129 N C -0.174 175.046 175.510 -0.484 0.000 0.930 129 N CA 1.257 54.195 53.050 -0.186 0.000 0.966 129 N CB -1.409 36.983 38.487 -0.157 0.000 1.090 129 N HN 0.691 nan 8.380 nan 0.000 0.592 130 H N -0.616 118.379 119.070 -0.124 0.000 2.985 130 H HA 0.321 4.873 4.556 -0.007 0.000 0.360 130 H C -0.281 174.944 175.328 -0.170 0.000 1.221 130 H CA -0.505 55.407 56.048 -0.227 0.000 1.121 130 H CB 1.973 31.535 29.762 -0.335 0.000 1.854 130 H HN -0.100 nan 8.280 nan 0.000 0.551 131 E N 1.204 121.358 120.200 -0.076 0.000 2.250 131 E HA 0.192 4.537 4.350 -0.008 0.000 0.269 131 E C -0.027 176.497 176.600 -0.126 0.000 1.018 131 E CA -0.210 56.127 56.400 -0.106 0.000 0.873 131 E CB 1.428 31.046 29.700 -0.136 0.000 1.134 131 E HN 0.806 nan 8.360 nan 0.000 0.403 132 T N 1.063 115.537 114.554 -0.132 0.000 2.052 132 T HA -0.319 4.026 4.350 -0.008 0.000 0.419 132 T C 0.694 175.285 174.700 -0.182 0.000 0.877 132 T CA 1.231 63.253 62.100 -0.130 0.000 1.150 132 T CB -0.267 68.545 68.868 -0.094 0.000 1.020 132 T HN 0.805 nan 8.240 nan 0.000 0.510 133 K N -1.203 119.092 120.400 -0.174 0.000 3.445 133 K HA -0.187 4.128 4.320 -0.008 0.000 0.316 133 K C 0.941 177.302 176.600 -0.399 0.000 1.278 133 K CA 1.290 57.432 56.287 -0.241 0.000 0.976 133 K CB -1.865 30.494 32.500 -0.235 0.000 1.238 133 K HN 1.079 nan 8.250 nan 0.000 0.430 134 G N 1.718 110.279 108.800 -0.398 0.000 3.541 134 G HA2 0.402 4.357 3.960 -0.008 0.000 0.253 134 G HA3 0.402 4.357 3.960 -0.008 0.000 0.253 134 G C 0.107 174.754 174.900 -0.421 0.000 1.017 134 G CA 0.233 44.979 45.100 -0.591 0.000 1.832 134 G HN 0.189 nan 8.290 nan 0.000 0.649 135 V N -2.135 117.580 119.914 -0.333 0.000 3.141 135 V HA 0.992 5.107 4.120 -0.008 0.000 0.312 135 V C -0.487 175.625 176.094 0.030 0.000 1.157 135 V CA -0.818 61.464 62.300 -0.029 0.000 1.041 135 V CB 1.970 33.815 31.823 0.037 0.000 1.071 135 V HN 0.232 nan 8.190 nan 0.000 0.441 136 T N -0.147 114.544 114.554 0.229 0.000 2.932 136 T HA 0.665 5.011 4.350 -0.008 0.000 0.318 136 T C 0.658 175.482 174.700 0.207 0.000 1.265 136 T CA 0.305 62.566 62.100 0.269 0.000 1.036 136 T CB 1.711 70.913 68.868 0.557 0.000 1.209 136 T HN 1.707 nan 8.240 nan 0.000 0.484 137 A N 2.234 125.144 122.820 0.150 0.000 2.067 137 A HA 0.364 4.679 4.320 -0.008 0.000 0.219 137 A C 2.389 180.032 177.584 0.098 0.000 1.158 137 A CA 1.858 53.956 52.037 0.102 0.000 0.661 137 A CB -0.939 18.103 19.000 0.069 0.000 0.801 137 A HN 1.167 nan 8.150 nan 0.000 0.452 138 A N -1.202 121.696 122.820 0.129 0.000 1.898 138 A HA -0.100 4.216 4.320 -0.008 0.000 0.216 138 A C 1.433 179.062 177.584 0.075 0.000 1.181 138 A CA 1.405 53.491 52.037 0.082 0.000 0.620 138 A CB -0.800 18.233 19.000 0.054 0.000 0.819 138 A HN 0.537 nan 8.150 nan 0.000 0.442 139 c N 2.142 120.806 118.600 0.107 0.000 2.582 139 c HA 0.468 5.033 4.570 -0.008 0.000 0.477 139 c C 0.832 174.965 174.090 0.071 0.000 1.221 139 c CA -0.640 55.691 56.329 0.005 0.000 1.572 139 c CB -2.136 40.264 42.510 -0.183 0.000 1.866 139 c HN 0.506 nan 8.230 nan 0.000 0.594 140 S N 0.571 116.320 115.700 0.082 0.000 2.537 140 S HA 0.555 5.020 4.470 -0.008 0.000 0.275 140 S C -0.975 173.710 174.600 0.142 0.000 1.272 140 S CA -0.391 57.873 58.200 0.106 0.000 1.050 140 S CB 1.119 64.359 63.200 0.066 0.000 0.961 140 S HN 0.587 nan 8.310 nan 0.000 0.496 141 Y N 2.284 122.602 120.300 0.031 0.000 2.350 141 Y HA 0.502 5.047 4.550 -0.008 0.000 0.338 141 Y C 0.323 176.238 175.900 0.025 0.000 0.961 141 Y CA -0.268 57.848 58.100 0.026 0.000 1.100 141 Y CB 1.136 39.617 38.460 0.035 0.000 1.179 141 Y HN 1.289 nan 8.280 nan 0.000 0.454 142 A N 4.174 126.536 122.820 -0.762 0.000 2.640 142 A HA -0.031 4.285 4.320 -0.008 0.000 0.300 142 A C 1.711 179.175 177.584 -0.200 0.000 1.499 142 A CA 1.784 53.500 52.037 -0.535 0.000 0.759 142 A CB -2.109 16.514 19.000 -0.629 0.000 1.048 142 A HN 2.491 nan 8.150 nan 0.000 0.450 143 G N -1.830 106.897 108.800 -0.122 0.000 2.550 143 G HA2 0.077 4.032 3.960 -0.008 0.000 0.233 143 G HA3 0.077 4.032 3.960 -0.008 0.000 0.233 143 G C 1.172 176.069 174.900 -0.005 0.000 1.170 143 G CA 1.355 46.426 45.100 -0.049 0.000 0.693 143 G HN 2.538 nan 8.290 nan 0.000 0.512 144 A N 0.510 123.339 122.820 0.015 0.000 2.366 144 A HA 0.680 4.995 4.320 -0.008 0.000 0.249 144 A C 0.839 178.476 177.584 0.088 0.000 1.084 144 A CA 1.016 53.086 52.037 0.055 0.000 0.794 144 A CB 0.409 19.455 19.000 0.077 0.000 1.034 144 A HN 1.206 nan 8.150 nan 0.000 0.491 145 S N 0.590 116.338 115.700 0.081 0.000 2.531 145 S HA 0.465 4.930 4.470 -0.008 0.000 0.279 145 S C 0.410 175.090 174.600 0.134 0.000 1.305 145 S CA 0.010 58.271 58.200 0.102 0.000 1.058 145 S CB 0.823 64.069 63.200 0.076 0.000 0.899 145 S HN 0.895 nan 8.310 nan 0.000 0.493 146 S N 1.169 116.974 115.700 0.175 0.000 2.998 146 S HA 0.868 5.333 4.470 -0.008 0.000 0.321 146 S C -1.732 173.050 174.600 0.303 0.000 1.171 146 S CA -0.531 57.794 58.200 0.207 0.000 0.882 146 S CB 0.768 64.088 63.200 0.200 0.000 1.301 146 S HN 0.515 nan 8.310 nan 0.000 0.629 147 F N -0.133 119.858 119.950 0.069 0.000 2.869 147 F HA 0.637 5.160 4.527 -0.007 0.000 0.325 147 F C -1.600 174.211 175.800 0.018 0.000 1.184 147 F CA -1.281 56.742 58.000 0.038 0.000 0.951 147 F CB 0.526 39.634 39.000 0.179 0.000 1.421 147 F HN 0.637 nan 8.300 nan 0.000 0.501 148 Y N 3.106 123.008 120.300 -0.664 0.000 2.610 148 Y HA 0.191 4.736 4.550 -0.008 0.000 0.332 148 Y C 1.589 177.478 175.900 -0.020 0.000 1.201 148 Y CA -0.040 57.823 58.100 -0.394 0.000 1.465 148 Y CB 0.360 38.453 38.460 -0.613 0.000 1.283 148 Y HN 0.266 nan 8.280 nan 0.000 0.563 149 R N 1.337 121.901 120.500 0.106 0.000 2.189 149 R HA -0.057 4.278 4.340 -0.008 0.000 0.218 149 R C 0.434 176.703 176.300 -0.052 0.000 1.074 149 R CA 0.721 56.825 56.100 0.007 0.000 0.991 149 R CB -0.105 30.079 30.300 -0.193 0.000 0.883 149 R HN 0.671 nan 8.270 nan 0.000 0.457 150 N N -0.108 118.606 118.700 0.022 0.000 2.254 150 N HA 0.055 4.790 4.740 -0.008 0.000 0.190 150 N C -0.237 175.432 175.510 0.265 0.000 1.107 150 N CA 0.166 53.242 53.050 0.044 0.000 0.869 150 N CB 0.530 38.955 38.487 -0.104 0.000 0.983 150 N HN -0.001 nan 8.380 nan 0.000 0.487 151 L N 0.674 122.121 121.223 0.372 0.000 2.354 151 L HA 0.501 4.836 4.340 -0.008 0.000 0.269 151 L C -0.544 176.731 176.870 0.675 0.000 1.005 151 L CA -0.685 54.415 54.840 0.434 0.000 0.819 151 L CB 2.300 44.523 42.059 0.273 0.000 1.311 151 L HN -0.098 nan 8.230 nan 0.000 0.423 152 L N 2.227 123.733 121.223 0.472 0.000 2.325 152 L HA 0.350 4.685 4.340 -0.008 0.000 0.281 152 L C -1.303 175.647 176.870 0.134 0.000 1.004 152 L CA -0.551 54.450 54.840 0.269 0.000 0.823 152 L CB 1.435 43.513 42.059 0.032 0.000 1.236 152 L HN 0.696 nan 8.230 nan 0.000 0.415 153 W N 7.859 129.004 121.300 -0.259 0.000 2.072 153 W HA 0.267 4.923 4.660 -0.006 0.000 0.413 153 W C -0.886 175.444 176.519 -0.315 0.000 0.865 153 W CA -1.038 56.048 57.345 -0.431 0.000 1.579 153 W CB -0.124 28.778 29.460 -0.929 0.000 1.720 153 W HN 0.335 nan 8.180 nan 0.000 0.301 154 L N 6.295 127.566 121.223 0.080 0.000 2.500 154 L HA 0.073 4.408 4.340 -0.008 0.000 0.272 154 L C 1.247 178.228 176.870 0.185 0.000 1.149 154 L CA 0.523 55.319 54.840 -0.073 0.000 0.897 154 L CB 0.036 41.858 42.059 -0.395 0.000 1.178 154 L HN 0.227 nan 8.230 nan 0.000 0.473 155 T N 0.217 114.762 114.554 -0.016 0.000 2.938 155 T HA 0.428 4.773 4.350 -0.008 0.000 0.285 155 T C -0.274 174.432 174.700 0.010 0.000 1.028 155 T CA -1.211 60.869 62.100 -0.033 0.000 1.005 155 T CB 1.708 70.372 68.868 -0.340 0.000 1.157 155 T HN 0.534 nan 8.240 nan 0.000 0.550 156 K N 0.313 120.746 120.400 0.054 0.000 2.258 156 K HA 0.281 4.596 4.320 -0.008 0.000 0.264 156 K C -0.457 176.095 176.600 -0.080 0.000 1.007 156 K CA -0.744 55.579 56.287 0.060 0.000 0.941 156 K CB 0.657 33.236 32.500 0.133 0.000 0.966 156 K HN 0.692 nan 8.250 nan 0.000 0.480 157 K N 1.633 121.960 120.400 -0.122 0.000 2.449 157 K HA 0.196 4.511 4.320 -0.008 0.000 0.257 157 K C -0.440 176.101 176.600 -0.099 0.000 0.989 157 K CA -0.199 56.009 56.287 -0.131 0.000 0.916 157 K CB 0.700 33.091 32.500 -0.182 0.000 1.136 157 K HN 0.930 nan 8.250 nan 0.000 0.439 158 G N 3.999 112.753 108.800 -0.077 0.000 2.352 158 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.283 158 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.283 158 G C 0.049 174.923 174.900 -0.043 0.000 0.946 158 G CA 0.658 45.723 45.100 -0.058 0.000 1.317 158 G HN 1.359 nan 8.290 nan 0.000 0.478 159 S N -2.717 112.964 115.700 -0.032 0.000 3.447 159 S HA -0.050 4.415 4.470 -0.008 0.000 0.371 159 S C 0.240 174.843 174.600 0.005 0.000 0.951 159 S CA 1.111 59.306 58.200 -0.007 0.000 1.269 159 S CB -1.634 61.561 63.200 -0.008 0.000 0.919 159 S HN 2.183 nan 8.310 nan 0.000 0.516 160 S N 0.712 116.417 115.700 0.008 0.000 2.481 160 S HA 0.407 4.872 4.470 -0.008 0.000 0.262 160 S C -1.384 173.217 174.600 0.002 0.000 1.061 160 S CA -0.721 57.483 58.200 0.007 0.000 1.039 160 S CB 0.883 64.058 63.200 -0.042 0.000 1.170 160 S HN 0.602 nan 8.310 nan 0.000 0.437 161 Y N 6.369 126.654 120.300 -0.025 0.000 2.842 161 Y HA 0.397 4.942 4.550 -0.008 0.000 0.334 161 Y C -2.293 173.635 175.900 0.047 0.000 1.019 161 Y CA -2.031 56.081 58.100 0.021 0.000 1.258 161 Y CB 1.025 39.562 38.460 0.130 0.000 1.106 161 Y HN 0.369 nan 8.280 nan 0.000 0.545 162 P HA -0.010 nan 4.420 nan 0.000 0.271 162 P C -0.754 176.714 177.300 0.281 0.000 1.233 162 P CA -0.202 62.969 63.100 0.117 0.000 0.764 162 P CB 0.952 32.633 31.700 -0.032 0.000 0.825 163 K N 3.958 124.499 120.400 0.236 0.000 2.434 163 K HA -0.096 4.219 4.320 -0.008 0.000 0.266 163 K C 0.082 176.791 176.600 0.182 0.000 1.096 163 K CA 0.073 56.473 56.287 0.189 0.000 1.182 163 K CB -0.434 32.153 32.500 0.145 0.000 0.813 163 K HN 0.381 nan 8.250 nan 0.000 0.490 164 L N 1.771 123.085 121.223 0.151 0.000 2.325 164 L HA 0.482 4.818 4.340 -0.008 0.000 0.279 164 L C -0.107 176.816 176.870 0.088 0.000 1.054 164 L CA -0.040 54.871 54.840 0.118 0.000 0.804 164 L CB 2.138 44.175 42.059 -0.037 0.000 1.200 164 L HN 0.392 nan 8.230 nan 0.000 0.436 165 S N 1.436 117.198 115.700 0.103 0.000 2.216 165 S HA 0.470 4.936 4.470 -0.008 0.000 0.156 165 S C -0.592 174.042 174.600 0.056 0.000 1.665 165 S CA -0.613 57.634 58.200 0.079 0.000 1.262 165 S CB -0.283 62.958 63.200 0.068 0.000 1.207 165 S HN 0.701 nan 8.310 nan 0.000 0.427 166 K N 1.580 122.010 120.400 0.050 0.000 2.159 166 K HA 0.733 5.048 4.320 -0.008 0.000 0.266 166 K C -0.861 175.785 176.600 0.076 0.000 0.975 166 K CA -0.211 56.008 56.287 -0.114 0.000 0.865 166 K CB 1.335 33.494 32.500 -0.568 0.000 1.087 166 K HN 0.376 nan 8.250 nan 0.000 0.446 167 S N 2.310 118.126 115.700 0.193 0.000 2.548 167 S HA 0.461 4.926 4.470 -0.008 0.000 0.286 167 S C -1.787 173.117 174.600 0.506 0.000 1.098 167 S CA -0.739 57.672 58.200 0.353 0.000 0.930 167 S CB 1.007 64.311 63.200 0.174 0.000 1.070 167 S HN 0.525 nan 8.310 nan 0.000 0.480 168 Y N 1.336 121.829 120.300 0.322 0.000 2.425 168 Y HA 0.685 5.230 4.550 -0.008 0.000 0.344 168 Y C -1.413 174.547 175.900 0.100 0.000 0.969 168 Y CA -0.801 57.403 58.100 0.173 0.000 1.052 168 Y CB 1.048 39.512 38.460 0.007 0.000 1.215 168 Y HN 0.480 nan 8.280 nan 0.000 0.451 169 V N 5.381 124.841 119.914 -0.757 0.000 2.483 169 V HA 0.277 4.393 4.120 -0.008 0.000 0.295 169 V C -0.379 175.141 176.094 -0.957 0.000 1.035 169 V CA -1.093 60.846 62.300 -0.601 0.000 0.896 169 V CB 1.594 33.233 31.823 -0.307 0.000 0.986 169 V HN 0.785 nan 8.190 nan 0.000 0.447 170 N N 3.979 122.409 118.700 -0.449 0.000 2.663 170 N HA 0.136 4.871 4.740 -0.008 0.000 0.250 170 N C 0.156 175.578 175.510 -0.146 0.000 1.129 170 N CA -0.016 52.905 53.050 -0.216 0.000 0.995 170 N CB 0.098 38.603 38.487 0.030 0.000 1.324 170 N HN 0.558 nan 8.380 nan 0.000 0.512 171 N N 2.208 120.802 118.700 -0.176 0.000 2.320 171 N HA 0.079 4.815 4.740 -0.008 0.000 0.237 171 N C 0.613 176.067 175.510 -0.094 0.000 1.129 171 N CA -0.114 52.866 53.050 -0.118 0.000 0.854 171 N CB 0.578 38.991 38.487 -0.124 0.000 1.083 171 N HN 0.396 nan 8.380 nan 0.000 0.504 172 K N -0.266 120.086 120.400 -0.079 0.000 2.314 172 K HA 0.099 4.414 4.320 -0.008 0.000 0.198 172 K C 1.033 177.607 176.600 -0.044 0.000 1.045 172 K CA 0.299 56.534 56.287 -0.087 0.000 0.988 172 K CB 0.106 32.548 32.500 -0.097 0.000 0.783 172 K HN 0.257 nan 8.250 nan 0.000 0.484 173 G N 2.874 111.661 108.800 -0.022 0.000 2.179 173 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.257 173 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.257 173 G C -0.128 174.778 174.900 0.011 0.000 1.010 173 G CA 1.273 46.369 45.100 -0.007 0.000 0.736 173 G HN 0.453 nan 8.290 nan 0.000 0.513 174 K N -1.497 118.918 120.400 0.026 0.000 2.571 174 K HA 0.632 4.947 4.320 -0.008 0.000 0.289 174 K C -0.563 176.089 176.600 0.086 0.000 1.028 174 K CA -1.237 55.080 56.287 0.051 0.000 0.895 174 K CB 1.359 33.886 32.500 0.044 0.000 1.534 174 K HN 0.078 nan 8.250 nan 0.000 0.421 175 E N 0.631 120.898 120.200 0.112 0.000 2.398 175 E HA 0.183 4.529 4.350 -0.008 0.000 0.263 175 E C -0.806 175.912 176.600 0.195 0.000 1.046 175 E CA -0.465 56.027 56.400 0.154 0.000 0.908 175 E CB 1.319 31.119 29.700 0.166 0.000 0.963 175 E HN 0.219 nan 8.360 nan 0.000 0.431 176 V N 3.949 124.007 119.914 0.241 0.000 2.407 176 V HA 0.106 4.221 4.120 -0.008 0.000 0.291 176 V C -0.612 175.664 176.094 0.303 0.000 1.018 176 V CA -0.753 61.725 62.300 0.298 0.000 0.842 176 V CB 1.331 33.379 31.823 0.375 0.000 0.996 176 V HN 0.439 nan 8.190 nan 0.000 0.426 177 L N 7.765 129.182 121.223 0.323 0.000 2.315 177 L HA 0.491 4.827 4.340 -0.008 0.000 0.283 177 L C -0.306 176.767 176.870 0.339 0.000 1.089 177 L CA 0.561 55.621 54.840 0.367 0.000 0.833 177 L CB 1.054 43.332 42.059 0.365 0.000 1.170 177 L HN 0.421 nan 8.230 nan 0.000 0.442 178 V N 6.942 127.079 119.914 0.372 0.000 2.384 178 V HA 0.459 4.574 4.120 -0.008 0.000 0.287 178 V C -0.076 176.329 176.094 0.519 0.000 1.020 178 V CA -0.529 61.987 62.300 0.361 0.000 0.850 178 V CB 1.479 33.527 31.823 0.374 0.000 0.987 178 V HN 0.606 nan 8.190 nan 0.000 0.436 179 L N 5.160 126.622 121.223 0.399 0.000 2.330 179 L HA 0.857 5.192 4.340 -0.008 0.000 0.271 179 L C -0.411 176.715 176.870 0.427 0.000 1.013 179 L CA -0.066 54.957 54.840 0.306 0.000 0.816 179 L CB 1.634 43.758 42.059 0.108 0.000 1.287 179 L HN 0.863 nan 8.230 nan 0.000 0.435 180 W N 0.029 121.393 121.300 0.106 0.000 2.937 180 W HA 0.842 5.499 4.660 -0.006 0.000 0.360 180 W C -0.869 175.663 176.519 0.022 0.000 1.215 180 W CA -1.037 56.339 57.345 0.051 0.000 1.183 180 W CB 0.940 30.460 29.460 0.100 0.000 1.458 180 W HN 0.667 nan 8.180 nan 0.000 0.574 181 G N 0.080 108.914 108.800 0.058 0.000 2.680 181 G HA2 0.690 4.645 3.960 -0.008 0.000 0.290 181 G HA3 0.690 4.645 3.960 -0.008 0.000 0.290 181 G C -2.371 172.449 174.900 -0.132 0.000 1.355 181 G CA -1.117 43.857 45.100 -0.210 0.000 0.903 181 G HN 0.788 nan 8.290 nan 0.000 0.474 182 V N 0.959 120.696 119.914 -0.295 0.000 2.531 182 V HA 0.370 4.485 4.120 -0.008 0.000 0.301 182 V C -0.509 175.250 176.094 -0.559 0.000 1.034 182 V CA -0.857 61.228 62.300 -0.358 0.000 0.865 182 V CB 1.514 33.132 31.823 -0.341 0.000 0.995 182 V HN 0.861 nan 8.190 nan 0.000 0.424 183 H N 5.160 123.865 119.070 -0.609 0.000 2.562 183 H HA 0.388 4.939 4.556 -0.008 0.000 0.314 183 H C -1.019 174.021 175.328 -0.482 0.000 1.079 183 H CA -0.635 55.096 56.048 -0.527 0.000 1.349 183 H CB 0.815 30.354 29.762 -0.372 0.000 1.432 183 H HN 0.684 nan 8.280 nan 0.000 0.479 184 H N 6.529 125.318 119.070 -0.468 0.000 2.691 184 H HA 0.218 4.769 4.556 -0.008 0.000 0.281 184 H C -2.339 172.708 175.328 -0.469 0.000 1.121 184 H CA -2.085 53.751 56.048 -0.354 0.000 1.254 184 H CB 0.957 30.633 29.762 -0.143 0.000 1.390 184 H HN 0.546 nan 8.280 nan 0.000 0.491 185 P HA -0.024 nan 4.420 nan 0.000 0.270 185 P C -1.771 175.558 177.300 0.048 0.000 1.227 185 P CA -0.945 62.117 63.100 -0.064 0.000 0.788 185 P CB 0.643 32.427 31.700 0.140 0.000 0.926 186 P HA 0.030 nan 4.420 nan 0.000 0.228 186 P C -0.065 177.277 177.300 0.069 0.000 1.166 186 P CA 1.067 64.219 63.100 0.087 0.000 0.812 186 P CB 0.209 31.972 31.700 0.105 0.000 0.857 187 T N -6.174 108.427 114.554 0.078 0.000 2.868 187 T HA 0.536 4.881 4.350 -0.008 0.000 0.306 187 T C 1.189 175.932 174.700 0.071 0.000 1.224 187 T CA -0.334 61.804 62.100 0.064 0.000 1.012 187 T CB 1.233 70.135 68.868 0.056 0.000 1.221 187 T HN -0.058 nan 8.240 nan 0.000 0.499 188 G N 0.636 109.471 108.800 0.058 0.000 2.479 188 G HA2 -0.124 3.831 3.960 -0.008 0.000 0.220 188 G HA3 -0.124 3.831 3.960 -0.008 0.000 0.220 188 G C 1.148 176.086 174.900 0.062 0.000 1.115 188 G CA 1.405 46.541 45.100 0.060 0.000 0.757 188 G HN 0.841 nan 8.290 nan 0.000 0.560 189 T N 1.051 115.638 114.554 0.056 0.000 2.777 189 T HA -0.070 4.275 4.350 -0.008 0.000 0.266 189 T C 1.905 176.638 174.700 0.055 0.000 1.040 189 T CA 1.622 63.751 62.100 0.048 0.000 1.141 189 T CB -0.275 68.616 68.868 0.039 0.000 0.868 189 T HN 0.379 nan 8.240 nan 0.000 0.444 190 D N 0.803 121.250 120.400 0.077 0.000 2.183 190 D HA -0.048 4.587 4.640 -0.008 0.000 0.203 190 D C 2.120 178.489 176.300 0.115 0.000 0.969 190 D CA 0.436 54.490 54.000 0.091 0.000 0.842 190 D CB -0.286 40.598 40.800 0.141 0.000 0.957 190 D HN 0.217 nan 8.370 nan 0.000 0.484 191 Q N 0.637 120.527 119.800 0.150 0.000 2.234 191 Q HA -0.190 4.145 4.340 -0.008 0.000 0.206 191 Q C 1.724 177.823 176.000 0.166 0.000 0.980 191 Q CA 1.541 57.474 55.803 0.216 0.000 0.869 191 Q CB -0.008 28.826 28.738 0.161 0.000 0.912 191 Q HN 0.370 nan 8.270 nan 0.000 0.436 192 Q N -1.142 118.711 119.800 0.089 0.000 2.200 192 Q HA 0.012 4.348 4.340 -0.008 0.000 0.197 192 Q C 2.030 178.039 176.000 0.014 0.000 0.953 192 Q CA 1.178 57.016 55.803 0.058 0.000 0.851 192 Q CB 0.277 29.041 28.738 0.044 0.000 0.938 192 Q HN 0.489 nan 8.270 nan 0.000 0.488 193 S N 0.640 116.334 115.700 -0.010 0.000 2.507 193 S HA -0.044 4.422 4.470 -0.008 0.000 0.235 193 S C 1.805 176.326 174.600 -0.132 0.000 0.988 193 S CA 0.726 58.894 58.200 -0.054 0.000 0.944 193 S CB -0.040 63.132 63.200 -0.047 0.000 0.762 193 S HN 0.184 nan 8.310 nan 0.000 0.526 194 L N -1.407 119.701 121.223 -0.191 0.000 2.347 194 L HA 0.275 4.610 4.340 -0.008 0.000 0.196 194 L C 1.164 177.696 176.870 -0.563 0.000 1.072 194 L CA 0.713 55.244 54.840 -0.514 0.000 0.817 194 L CB 0.143 41.750 42.059 -0.753 0.000 1.029 194 L HN 0.281 nan 8.230 nan 0.000 0.478 195 Y N -1.891 118.456 120.300 0.078 0.000 2.588 195 Y HA 0.210 4.755 4.550 -0.008 0.000 0.247 195 Y C 1.279 177.201 175.900 0.037 0.000 1.157 195 Y CA -0.531 57.599 58.100 0.050 0.000 1.215 195 Y CB 0.542 38.913 38.460 -0.149 0.000 1.245 195 Y HN 0.054 nan 8.280 nan 0.000 0.534 196 Q N -0.007 119.877 119.800 0.140 0.000 1.863 196 Q HA -0.314 4.022 4.340 -0.008 0.000 0.194 196 Q C -0.387 175.669 176.000 0.093 0.000 2.887 196 Q CA 1.995 57.862 55.803 0.106 0.000 0.316 196 Q CB -1.479 27.333 28.738 0.122 0.000 0.508 196 Q HN 0.539 nan 8.270 nan 0.000 0.415 197 N N 1.466 120.220 118.700 0.089 0.000 2.347 197 N HA 0.161 4.896 4.740 -0.008 0.000 0.278 197 N C 0.705 176.247 175.510 0.053 0.000 1.367 197 N CA 0.913 53.999 53.050 0.061 0.000 0.898 197 N CB 0.353 38.868 38.487 0.046 0.000 1.203 197 N HN 0.507 nan 8.380 nan 0.000 0.491 198 A N 2.617 125.470 122.820 0.055 0.000 1.978 198 A HA -0.136 4.180 4.320 -0.008 0.000 0.220 198 A C 0.389 178.002 177.584 0.048 0.000 1.170 198 A CA 1.188 53.257 52.037 0.054 0.000 0.636 198 A CB 0.103 19.131 19.000 0.046 0.000 0.810 198 A HN 0.551 nan 8.150 nan 0.000 0.448 199 D N -0.122 120.306 120.400 0.048 0.000 2.460 199 D HA 0.540 5.175 4.640 -0.008 0.000 0.268 199 D C -0.185 176.163 176.300 0.079 0.000 1.153 199 D CA 0.230 54.262 54.000 0.053 0.000 0.929 199 D CB 0.886 41.713 40.800 0.045 0.000 1.015 199 D HN 0.352 nan 8.370 nan 0.000 0.502 200 A N 1.729 124.582 122.820 0.055 0.000 2.248 200 A HA 0.814 5.130 4.320 -0.008 0.000 0.316 200 A C -0.797 176.884 177.584 0.161 0.000 1.101 200 A CA -0.558 51.505 52.037 0.045 0.000 0.875 200 A CB 0.881 19.789 19.000 -0.154 0.000 1.207 200 A HN 0.487 nan 8.150 nan 0.000 0.504 201 Y N -3.163 117.097 120.300 -0.068 0.000 2.558 201 Y HA 0.623 5.168 4.550 -0.008 0.000 0.333 201 Y C -1.524 174.370 175.900 -0.010 0.000 1.125 201 Y CA -1.280 56.808 58.100 -0.020 0.000 1.039 201 Y CB 0.782 39.239 38.460 -0.004 0.000 1.331 201 Y HN 0.439 nan 8.280 nan 0.000 0.456 202 V N 2.602 122.523 119.914 0.012 0.000 2.555 202 V HA 0.684 4.799 4.120 -0.008 0.000 0.302 202 V C -0.676 175.540 176.094 0.202 0.000 1.038 202 V CA -0.523 61.766 62.300 -0.018 0.000 0.887 202 V CB 1.676 33.540 31.823 0.068 0.000 0.991 202 V HN 0.823 nan 8.190 nan 0.000 0.434 203 S N 3.489 119.243 115.700 0.089 0.000 2.594 203 S HA 0.759 5.225 4.470 -0.008 0.000 0.296 203 S C -1.073 173.496 174.600 -0.052 0.000 1.124 203 S CA -0.442 57.822 58.200 0.108 0.000 1.011 203 S CB 1.472 64.786 63.200 0.191 0.000 1.016 203 S HN 0.482 nan 8.310 nan 0.000 0.485 204 V N 3.577 123.436 119.914 -0.091 0.000 2.495 204 V HA 0.884 5.000 4.120 -0.008 0.000 0.298 204 V C 0.602 176.607 176.094 -0.149 0.000 1.031 204 V CA -0.519 61.537 62.300 -0.406 0.000 0.871 204 V CB 1.431 32.814 31.823 -0.732 0.000 0.988 204 V HN 0.970 nan 8.190 nan 0.000 0.432 205 G N 2.292 110.967 108.800 -0.208 0.000 2.719 205 G HA2 0.719 4.675 3.960 -0.008 0.000 0.298 205 G HA3 0.719 4.675 3.960 -0.008 0.000 0.298 205 G C -0.568 174.304 174.900 -0.046 0.000 1.433 205 G CA 0.130 45.204 45.100 -0.042 0.000 1.034 205 G HN 0.968 nan 8.290 nan 0.000 0.517 206 S N 0.221 115.946 115.700 0.042 0.000 3.132 206 S HA 0.629 5.095 4.470 -0.008 0.000 0.322 206 S C 1.299 175.934 174.600 0.058 0.000 1.124 206 S CA 0.254 58.480 58.200 0.044 0.000 0.906 206 S CB 1.020 64.257 63.200 0.063 0.000 1.349 206 S HN 0.411 nan 8.310 nan 0.000 0.686 207 S N 1.564 117.300 115.700 0.061 0.000 2.355 207 S HA -0.034 4.431 4.470 -0.008 0.000 0.222 207 S C 1.484 176.118 174.600 0.055 0.000 1.031 207 S CA 1.597 59.826 58.200 0.049 0.000 0.993 207 S CB -0.561 62.667 63.200 0.046 0.000 0.859 207 S HN 0.819 nan 8.310 nan 0.000 0.453 208 K N -0.522 119.930 120.400 0.085 0.000 2.399 208 K HA 0.258 4.573 4.320 -0.008 0.000 0.204 208 K C -0.480 176.186 176.600 0.109 0.000 1.023 208 K CA -0.275 56.060 56.287 0.079 0.000 1.127 208 K CB 0.085 32.635 32.500 0.082 0.000 0.856 208 K HN 0.362 nan 8.250 nan 0.000 0.514 209 Y N 1.457 121.756 120.300 -0.003 0.000 2.322 209 Y HA 0.333 4.878 4.550 -0.009 0.000 0.324 209 Y C -1.700 174.174 175.900 -0.043 0.000 1.027 209 Y CA -1.181 56.913 58.100 -0.010 0.000 1.179 209 Y CB 1.582 40.055 38.460 0.022 0.000 1.136 209 Y HN 0.166 nan 8.280 nan 0.000 0.449 210 N N 5.188 123.775 118.700 -0.188 0.000 2.609 210 N HA 0.345 5.080 4.740 -0.008 0.000 0.268 210 N C -1.741 173.604 175.510 -0.276 0.000 1.106 210 N CA -0.579 52.401 53.050 -0.117 0.000 0.823 210 N CB 0.764 39.199 38.487 -0.086 0.000 1.263 210 N HN 0.735 nan 8.380 nan 0.000 0.533 211 R N 1.842 122.191 120.500 -0.251 0.000 2.803 211 R HA 0.568 4.903 4.340 -0.008 0.000 0.276 211 R C -1.032 174.983 176.300 -0.474 0.000 0.978 211 R CA -0.824 55.023 56.100 -0.422 0.000 0.939 211 R CB 1.337 31.310 30.300 -0.544 0.000 1.179 211 R HN 0.470 nan 8.270 nan 0.000 0.472 212 R N 2.845 123.006 120.500 -0.564 0.000 2.740 212 R HA 0.450 4.786 4.340 -0.008 0.000 0.282 212 R C -1.474 174.449 176.300 -0.629 0.000 0.969 212 R CA -0.448 55.396 56.100 -0.428 0.000 0.918 212 R CB 1.006 31.216 30.300 -0.150 0.000 1.175 212 R HN 0.416 nan 8.270 nan 0.000 0.464 213 F N 0.191 120.171 119.950 0.050 0.000 2.561 213 F HA 0.512 5.034 4.527 -0.009 0.000 0.321 213 F C 0.290 176.145 175.800 0.092 0.000 1.065 213 F CA -0.804 57.227 58.000 0.051 0.000 0.934 213 F CB 2.548 41.560 39.000 0.020 0.000 1.215 213 F HN 0.276 nan 8.300 nan 0.000 0.471 214 T N 2.050 116.780 114.554 0.294 0.000 2.952 214 T HA 0.455 4.801 4.350 -0.008 0.000 0.305 214 T C -2.976 171.862 174.700 0.229 0.000 1.064 214 T CA -2.054 60.168 62.100 0.203 0.000 1.008 214 T CB 1.417 70.357 68.868 0.119 0.000 1.078 214 T HN 0.167 nan 8.240 nan 0.000 0.459 215 P HA 0.083 nan 4.420 nan 0.000 0.255 215 P C -0.521 176.868 177.300 0.149 0.000 1.173 215 P CA 0.380 63.614 63.100 0.225 0.000 0.780 215 P CB 0.095 31.842 31.700 0.080 0.000 0.758 216 E N 4.198 124.450 120.200 0.086 0.000 2.069 216 E HA 0.154 4.499 4.350 -0.008 0.000 0.254 216 E C 0.203 176.776 176.600 -0.045 0.000 1.088 216 E CA -0.371 55.958 56.400 -0.119 0.000 1.017 216 E CB 0.109 29.582 29.700 -0.379 0.000 1.226 216 E HN 0.479 nan 8.360 nan 0.000 0.458 217 I N 2.120 122.699 120.570 0.015 0.000 2.517 217 I HA 0.205 4.370 4.170 -0.008 0.000 0.285 217 I C 0.443 176.569 176.117 0.015 0.000 1.106 217 I CA 0.222 61.539 61.300 0.029 0.000 1.402 217 I CB 0.452 38.478 38.000 0.043 0.000 1.399 217 I HN 0.346 nan 8.210 nan 0.000 0.535 218 A N 5.032 127.864 122.820 0.020 0.000 2.586 218 A HA 0.817 5.132 4.320 -0.008 0.000 0.290 218 A C -1.202 176.398 177.584 0.026 0.000 1.086 218 A CA -0.657 51.390 52.037 0.016 0.000 0.665 218 A CB 1.014 20.015 19.000 0.001 0.000 1.279 218 A HN 0.745 nan 8.150 nan 0.000 0.423 219 A N 0.752 123.586 122.820 0.023 0.000 2.289 219 A HA 0.740 5.056 4.320 -0.008 0.000 0.298 219 A C 0.241 177.839 177.584 0.023 0.000 1.208 219 A CA -0.332 51.721 52.037 0.026 0.000 0.845 219 A CB 0.039 19.053 19.000 0.023 0.000 1.125 219 A HN 0.934 nan 8.150 nan 0.000 0.517 220 R N 2.291 122.808 120.500 0.028 0.000 2.774 220 R HA 0.633 4.969 4.340 -0.008 0.000 0.272 220 R C -3.062 173.252 176.300 0.025 0.000 1.000 220 R CA -1.924 54.191 56.100 0.025 0.000 0.906 220 R CB 0.043 30.359 30.300 0.027 0.000 1.227 220 R HN 0.389 nan 8.270 nan 0.000 0.468 221 P HA 0.014 nan 4.420 nan 0.000 0.269 221 P C -0.983 176.326 177.300 0.015 0.000 1.217 221 P CA -0.237 62.873 63.100 0.017 0.000 0.783 221 P CB 0.475 32.184 31.700 0.015 0.000 0.898 222 K N 0.805 121.211 120.400 0.011 0.000 2.248 222 K HA 0.373 4.689 4.320 -0.008 0.000 0.281 222 K C -0.822 175.774 176.600 -0.007 0.000 1.054 222 K CA -0.637 55.651 56.287 0.002 0.000 0.903 222 K CB 0.868 33.370 32.500 0.005 0.000 1.077 222 K HN 0.143 nan 8.250 nan 0.000 0.474 223 V N 4.608 124.508 119.914 -0.023 0.000 2.398 223 V HA 0.237 4.352 4.120 -0.008 0.000 0.286 223 V C 0.451 176.514 176.094 -0.052 0.000 1.026 223 V CA -0.807 61.478 62.300 -0.026 0.000 0.868 223 V CB 0.990 32.803 31.823 -0.016 0.000 0.982 223 V HN 0.844 nan 8.190 nan 0.000 0.443 224 R N 2.774 123.256 120.500 -0.031 0.000 3.416 224 R HA -0.214 4.121 4.340 -0.008 0.000 0.263 224 R C 0.206 176.484 176.300 -0.038 0.000 1.053 224 R CA 0.812 56.893 56.100 -0.032 0.000 0.705 224 R CB -1.546 28.732 30.300 -0.038 0.000 1.124 224 R HN 1.031 nan 8.270 nan 0.000 0.444 225 D N 0.072 120.458 120.400 -0.024 0.000 2.737 225 D HA -0.164 4.472 4.640 -0.008 0.000 0.238 225 D C -0.932 175.354 176.300 -0.024 0.000 1.157 225 D CA 1.437 55.430 54.000 -0.012 0.000 0.694 225 D CB -0.023 40.778 40.800 0.002 0.000 1.021 225 D HN 0.377 nan 8.370 nan 0.000 0.420 226 Q N -0.707 119.062 119.800 -0.051 0.000 2.268 226 Q HA 0.631 4.966 4.340 -0.008 0.000 0.266 226 Q C 0.217 176.203 176.000 -0.024 0.000 1.006 226 Q CA 0.042 55.801 55.803 -0.073 0.000 0.824 226 Q CB 1.641 30.191 28.738 -0.312 0.000 1.306 226 Q HN 0.155 nan 8.270 nan 0.000 0.424 227 A N 1.660 124.510 122.820 0.049 0.000 2.169 227 A HA 0.362 4.678 4.320 -0.008 0.000 0.210 227 A C 0.932 178.579 177.584 0.106 0.000 1.168 227 A CA 0.898 52.974 52.037 0.065 0.000 0.813 227 A CB 0.198 19.240 19.000 0.070 0.000 0.861 227 A HN 0.605 nan 8.150 nan 0.000 0.481 228 G N -0.324 108.592 108.800 0.193 0.000 2.599 228 G HA2 0.505 4.461 3.960 -0.008 0.000 0.264 228 G HA3 0.505 4.461 3.960 -0.008 0.000 0.264 228 G C -0.159 174.927 174.900 0.310 0.000 1.200 228 G CA -0.468 44.807 45.100 0.292 0.000 0.896 228 G HN 0.242 nan 8.290 nan 0.000 0.536 229 R N -0.722 119.973 120.500 0.325 0.000 2.808 229 R HA 0.528 4.863 4.340 -0.008 0.000 0.272 229 R C -1.179 175.289 176.300 0.279 0.000 0.995 229 R CA -0.880 55.416 56.100 0.326 0.000 0.917 229 R CB 2.184 32.593 30.300 0.182 0.000 1.217 229 R HN 0.552 nan 8.270 nan 0.000 0.471 230 M N 2.122 121.808 119.600 0.145 0.000 2.124 230 M HA 0.344 4.819 4.480 -0.008 0.000 0.280 230 M C -1.452 174.443 176.300 -0.675 0.000 0.954 230 M CA -0.607 54.528 55.300 -0.276 0.000 0.958 230 M CB 1.540 33.925 32.600 -0.359 0.000 1.611 230 M HN 0.338 nan 8.290 nan 0.000 0.449 231 N N 3.704 122.056 118.700 -0.579 0.000 2.455 231 N HA 0.349 5.085 4.740 -0.008 0.000 0.280 231 N C -1.707 173.158 175.510 -1.076 0.000 1.055 231 N CA 0.087 52.724 53.050 -0.689 0.000 0.961 231 N CB 0.711 39.029 38.487 -0.282 0.000 1.121 231 N HN 0.446 nan 8.380 nan 0.000 0.476 232 Y N 1.354 121.165 120.300 -0.816 0.000 2.361 232 Y HA 0.436 4.981 4.550 -0.008 0.000 0.332 232 Y C -0.367 174.774 175.900 -1.265 0.000 1.101 232 Y CA -0.668 56.828 58.100 -1.007 0.000 1.137 232 Y CB 0.950 38.675 38.460 -1.225 0.000 1.207 232 Y HN 0.385 nan 8.280 nan 0.000 0.463 233 Y N 1.984 121.765 120.300 -0.865 0.000 2.512 233 Y HA 0.433 4.979 4.550 -0.007 0.000 0.348 233 Y C -0.569 174.795 175.900 -0.892 0.000 0.990 233 Y CA -1.672 55.886 58.100 -0.904 0.000 1.033 233 Y CB 1.720 39.426 38.460 -1.256 0.000 1.259 233 Y HN 0.683 nan 8.280 nan 0.000 0.461 234 W N 0.163 121.263 121.300 -0.334 0.000 3.055 234 W HA 0.864 5.518 4.660 -0.009 0.000 0.340 234 W C -1.573 175.041 176.519 0.158 0.000 1.180 234 W CA -1.208 56.101 57.345 -0.061 0.000 1.077 234 W CB 1.468 31.008 29.460 0.135 0.000 1.479 234 W HN 0.608 nan 8.180 nan 0.000 0.593 235 T N 0.454 115.270 114.554 0.437 0.000 2.907 235 T HA 0.406 4.751 4.350 -0.008 0.000 0.344 235 T C -1.991 172.964 174.700 0.424 0.000 1.675 235 T CA -0.669 61.567 62.100 0.226 0.000 1.076 235 T CB 0.994 69.881 68.868 0.031 0.000 1.483 235 T HN 0.463 nan 8.240 nan 0.000 0.487 236 L N 3.881 125.322 121.223 0.364 0.000 2.262 236 L HA 0.551 4.886 4.340 -0.008 0.000 0.288 236 L C -0.479 176.540 176.870 0.249 0.000 1.035 236 L CA -0.977 54.069 54.840 0.344 0.000 0.820 236 L CB 1.272 43.544 42.059 0.355 0.000 1.204 236 L HN 0.488 nan 8.230 nan 0.000 0.424 237 L N 4.246 125.614 121.223 0.241 0.000 2.290 237 L HA 0.250 4.585 4.340 -0.008 0.000 0.284 237 L C 0.269 177.243 176.870 0.174 0.000 1.078 237 L CA 0.214 55.174 54.840 0.200 0.000 0.815 237 L CB 0.881 43.080 42.059 0.233 0.000 1.162 237 L HN 0.487 nan 8.230 nan 0.000 0.435 238 E N 6.050 126.331 120.200 0.135 0.000 2.343 238 E HA 0.240 4.585 4.350 -0.008 0.000 0.269 238 E C -2.236 174.413 176.600 0.082 0.000 1.047 238 E CA -1.817 54.647 56.400 0.106 0.000 0.874 238 E CB 0.279 30.031 29.700 0.087 0.000 1.033 238 E HN 0.447 nan 8.360 nan 0.000 0.409 239 P HA -0.077 nan 4.420 nan 0.000 0.261 239 P C 0.574 177.885 177.300 0.018 0.000 1.183 239 P CA 1.140 64.263 63.100 0.038 0.000 0.761 239 P CB 0.384 32.102 31.700 0.030 0.000 0.785 240 G N 1.975 110.771 108.800 -0.006 0.000 2.258 240 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.233 240 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.233 240 G C 0.352 175.241 174.900 -0.019 0.000 1.006 240 G CA 0.075 45.163 45.100 -0.020 0.000 0.620 240 G HN 0.592 nan 8.290 nan 0.000 0.511 241 D N 0.760 121.163 120.400 0.006 0.000 2.398 241 D HA 0.608 5.243 4.640 -0.008 0.000 0.247 241 D C 0.217 176.518 176.300 0.001 0.000 1.227 241 D CA 0.744 54.755 54.000 0.020 0.000 0.980 241 D CB 0.808 41.642 40.800 0.055 0.000 1.106 241 D HN 0.093 nan 8.370 nan 0.000 0.493 242 T N 1.272 115.837 114.554 0.019 0.000 2.848 242 T HA 0.453 4.798 4.350 -0.008 0.000 0.285 242 T C -0.330 174.405 174.700 0.058 0.000 0.995 242 T CA -0.525 61.590 62.100 0.026 0.000 0.970 242 T CB 0.798 69.674 68.868 0.012 0.000 0.976 242 T HN 0.300 nan 8.240 nan 0.000 0.441 243 I N 2.403 123.041 120.570 0.112 0.000 2.412 243 I HA 0.555 4.720 4.170 -0.008 0.000 0.296 243 I C -0.713 175.446 176.117 0.069 0.000 0.987 243 I CA -0.233 61.093 61.300 0.044 0.000 1.180 243 I CB 1.363 39.394 38.000 0.050 0.000 1.340 243 I HN 0.506 nan 8.210 nan 0.000 0.455 244 T N 7.491 121.985 114.554 -0.100 0.000 2.864 244 T HA 0.445 4.790 4.350 -0.008 0.000 0.299 244 T C -0.775 173.811 174.700 -0.190 0.000 1.011 244 T CA -0.145 61.941 62.100 -0.023 0.000 0.975 244 T CB 0.310 69.182 68.868 0.006 0.000 0.962 244 T HN 0.208 nan 8.240 nan 0.000 0.448 245 F N 2.471 122.414 119.950 -0.012 0.000 2.411 245 F HA 0.438 4.960 4.527 -0.009 0.000 0.355 245 F C 0.941 176.698 175.800 -0.071 0.000 1.117 245 F CA -0.672 57.272 58.000 -0.093 0.000 1.139 245 F CB 0.958 39.895 39.000 -0.105 0.000 1.120 245 F HN 0.438 nan 8.300 nan 0.000 0.493 246 E N 2.703 122.927 120.200 0.039 0.000 2.244 246 E HA 0.749 5.094 4.350 -0.008 0.000 0.260 246 E C -1.525 174.971 176.600 -0.174 0.000 0.884 246 E CA -0.577 55.817 56.400 -0.010 0.000 0.777 246 E CB 1.360 31.084 29.700 0.039 0.000 1.197 246 E HN 0.729 nan 8.360 nan 0.000 0.416 247 A N 2.125 124.812 122.820 -0.222 0.000 2.572 247 A HA 0.559 4.875 4.320 -0.008 0.000 0.295 247 A C -0.098 177.317 177.584 -0.281 0.000 1.072 247 A CA -0.611 51.190 52.037 -0.394 0.000 0.691 247 A CB 1.752 20.606 19.000 -0.243 0.000 1.291 247 A HN 0.554 nan 8.150 nan 0.000 0.404 248 T N -1.651 112.641 114.554 -0.436 0.000 3.200 248 T HA 0.591 4.936 4.350 -0.008 0.000 0.284 248 T C 0.534 174.771 174.700 -0.771 0.000 1.009 248 T CA 0.327 62.267 62.100 -0.267 0.000 0.907 248 T CB -0.131 68.666 68.868 -0.118 0.000 1.120 248 T HN 2.415 nan 8.240 nan 0.000 0.534 249 G N 1.139 109.340 108.800 -0.998 0.000 2.345 249 G HA2 0.281 4.236 3.960 -0.008 0.000 0.310 249 G HA3 0.281 4.236 3.960 -0.008 0.000 0.310 249 G C -0.344 174.046 174.900 -0.850 0.000 1.476 249 G CA -0.382 44.002 45.100 -1.194 0.000 0.978 249 G HN 0.038 nan 8.290 nan 0.000 0.656 250 N N -2.317 115.555 118.700 -1.381 0.000 2.909 250 N HA -0.196 4.539 4.740 -0.008 0.000 0.242 250 N C 0.276 175.514 175.510 -0.454 0.000 0.975 250 N CA 1.231 53.684 53.050 -0.996 0.000 0.921 250 N CB -0.595 37.516 38.487 -0.627 0.000 1.112 250 N HN 0.944 nan 8.380 nan 0.000 0.581 251 L N 2.391 123.432 121.223 -0.303 0.000 2.265 251 L HA 0.365 4.701 4.340 -0.008 0.000 0.288 251 L C 0.010 176.796 176.870 -0.140 0.000 1.058 251 L CA -0.226 54.507 54.840 -0.178 0.000 0.809 251 L CB 0.553 42.500 42.059 -0.188 0.000 1.179 251 L HN -0.014 nan 8.230 nan 0.000 0.429 252 I N 6.376 126.877 120.570 -0.114 0.000 2.257 252 I HA 0.296 4.462 4.170 -0.008 0.000 0.290 252 I C 0.884 177.014 176.117 0.023 0.000 1.137 252 I CA -0.336 60.921 61.300 -0.073 0.000 1.255 252 I CB -0.371 37.573 38.000 -0.093 0.000 1.485 252 I HN 0.734 nan 8.210 nan 0.000 0.534 253 A N 8.313 131.075 122.820 -0.097 0.000 2.448 253 A HA 0.421 4.736 4.320 -0.008 0.000 0.239 253 A C -2.188 175.438 177.584 0.069 0.000 1.080 253 A CA -0.659 51.288 52.037 -0.150 0.000 0.779 253 A CB -0.521 18.251 19.000 -0.381 0.000 1.026 253 A HN 0.361 nan 8.150 nan 0.000 0.499 254 P HA 0.057 nan 4.420 nan 0.000 0.268 254 P C -0.150 177.350 177.300 0.333 0.000 1.205 254 P CA 0.050 63.241 63.100 0.151 0.000 0.771 254 P CB 0.483 32.186 31.700 0.004 0.000 0.858 255 W N 3.569 124.882 121.300 0.022 0.000 3.638 255 W HA 0.270 4.925 4.660 -0.007 0.000 0.226 255 W C -0.761 175.508 176.519 -0.417 0.000 1.065 255 W CA 0.719 58.037 57.345 -0.046 0.000 1.751 255 W CB -0.249 29.281 29.460 0.118 0.000 0.873 255 W HN 0.201 nan 8.180 nan 0.000 0.786 256 Y N 0.854 121.001 120.300 -0.256 0.000 2.429 256 Y HA 0.648 5.193 4.550 -0.008 0.000 0.342 256 Y C 0.484 175.930 175.900 -0.755 0.000 1.004 256 Y CA -0.542 57.180 58.100 -0.629 0.000 1.075 256 Y CB 1.622 39.651 38.460 -0.719 0.000 1.214 256 Y HN -0.053 nan 8.280 nan 0.000 0.455 257 A N 2.265 124.477 122.820 -1.012 0.000 2.437 257 A HA 0.902 5.217 4.320 -0.008 0.000 0.292 257 A C -1.887 175.035 177.584 -1.104 0.000 1.173 257 A CA -0.679 50.780 52.037 -0.963 0.000 0.785 257 A CB 0.997 19.429 19.000 -0.947 0.000 1.351 257 A HN 0.563 nan 8.150 nan 0.000 0.431 258 F N -0.415 119.385 119.950 -0.250 0.000 2.546 258 F HA 0.682 5.206 4.527 -0.005 0.000 0.320 258 F C 0.632 176.468 175.800 0.060 0.000 1.076 258 F CA -0.366 57.529 58.000 -0.175 0.000 0.928 258 F CB 2.279 41.136 39.000 -0.238 0.000 1.189 258 F HN 0.700 nan 8.300 nan 0.000 0.465 259 A N 3.593 126.521 122.820 0.181 0.000 2.324 259 A HA 0.895 5.210 4.320 -0.008 0.000 0.330 259 A C -1.220 176.422 177.584 0.097 0.000 1.165 259 A CA -0.612 51.517 52.037 0.152 0.000 0.813 259 A CB 0.999 20.038 19.000 0.065 0.000 1.197 259 A HN 0.824 nan 8.150 nan 0.000 0.484 260 L N 1.898 123.208 121.223 0.145 0.000 2.445 260 L HA 0.438 4.773 4.340 -0.008 0.000 0.262 260 L C -1.207 175.730 176.870 0.110 0.000 0.974 260 L CA -0.848 54.099 54.840 0.177 0.000 0.822 260 L CB 2.519 44.712 42.059 0.223 0.000 1.339 260 L HN 0.710 nan 8.230 nan 0.000 0.409 261 N N 2.962 121.707 118.700 0.074 0.000 2.524 261 N HA 0.360 5.096 4.740 -0.008 0.000 0.261 261 N C -0.765 174.746 175.510 0.001 0.000 0.998 261 N CA -0.596 52.474 53.050 0.034 0.000 0.915 261 N CB 2.006 40.498 38.487 0.009 0.000 1.187 261 N HN 0.468 nan 8.380 nan 0.000 0.507 262 R N 0.191 120.706 120.500 0.027 0.000 2.734 262 R HA 0.269 4.604 4.340 -0.008 0.000 0.266 262 R C 1.037 177.320 176.300 -0.027 0.000 1.044 262 R CA -0.081 56.023 56.100 0.005 0.000 1.128 262 R CB 0.562 30.892 30.300 0.050 0.000 1.010 262 R HN 0.432 nan 8.270 nan 0.000 0.461 263 G N -0.216 108.553 108.800 -0.052 0.000 2.502 263 G HA2 0.142 4.097 3.960 -0.008 0.000 0.305 263 G HA3 0.142 4.097 3.960 -0.008 0.000 0.305 263 G C 0.811 175.701 174.900 -0.016 0.000 1.190 263 G CA -0.548 44.519 45.100 -0.054 0.000 0.933 263 G HN 0.638 nan 8.290 nan 0.000 0.503 264 S N -0.309 115.384 115.700 -0.012 0.000 2.365 264 S HA 0.164 4.629 4.470 -0.008 0.000 0.221 264 S C 1.272 175.876 174.600 0.007 0.000 1.037 264 S CA 1.010 59.210 58.200 0.000 0.000 1.060 264 S CB -0.301 62.898 63.200 -0.001 0.000 0.974 264 S HN 1.926 nan 8.310 nan 0.000 0.427 265 G N 0.331 109.134 108.800 0.005 0.000 3.163 265 G HA2 0.424 4.379 3.960 -0.008 0.000 0.266 265 G HA3 0.424 4.379 3.960 -0.008 0.000 0.266 265 G C -0.542 174.361 174.900 0.005 0.000 3.692 265 G CA 0.062 45.167 45.100 0.008 0.000 0.490 265 G HN 0.430 nan 8.290 nan 0.000 0.318 266 S N -0.001 115.708 115.700 0.015 0.000 2.869 266 S HA 0.997 5.463 4.470 -0.008 0.000 0.237 266 S C 0.776 175.380 174.600 0.007 0.000 1.077 266 S CA 0.410 58.622 58.200 0.020 0.000 1.140 266 S CB 1.493 64.737 63.200 0.074 0.000 1.187 266 S HN 1.842 nan 8.310 nan 0.000 0.571 267 G N -0.303 108.508 108.800 0.019 0.000 2.546 267 G HA2 0.555 4.511 3.960 -0.008 0.000 0.297 267 G HA3 0.555 4.511 3.960 -0.008 0.000 0.297 267 G C -1.990 172.918 174.900 0.014 0.000 1.376 267 G CA -0.752 44.342 45.100 -0.010 0.000 0.786 267 G HN 0.645 nan 8.290 nan 0.000 0.481 268 I N 0.726 121.275 120.570 -0.035 0.000 2.412 268 I HA 0.558 4.724 4.170 -0.008 0.000 0.296 268 I C -0.021 176.064 176.117 -0.054 0.000 0.987 268 I CA -0.849 60.427 61.300 -0.040 0.000 1.180 268 I CB 1.885 39.824 38.000 -0.102 0.000 1.340 268 I HN 0.583 nan 8.210 nan 0.000 0.455 269 I N 2.964 123.523 120.570 -0.019 0.000 2.465 269 I HA 0.513 4.678 4.170 -0.008 0.000 0.291 269 I C -0.873 175.192 176.117 -0.086 0.000 1.014 269 I CA -0.048 61.204 61.300 -0.079 0.000 1.093 269 I CB 2.056 39.988 38.000 -0.113 0.000 1.267 269 I HN 0.381 nan 8.210 nan 0.000 0.431 270 T N 5.531 120.014 114.554 -0.118 0.000 2.801 270 T HA 0.517 4.862 4.350 -0.008 0.000 0.306 270 T C -0.400 174.236 174.700 -0.108 0.000 1.020 270 T CA -0.382 61.656 62.100 -0.104 0.000 0.948 270 T CB 0.469 69.282 68.868 -0.091 0.000 0.962 270 T HN 0.740 nan 8.240 nan 0.000 0.465 271 S N 2.060 117.707 115.700 -0.087 0.000 2.547 271 S HA 0.403 4.868 4.470 -0.008 0.000 0.270 271 S C -0.841 173.731 174.600 -0.047 0.000 1.150 271 S CA -0.754 57.403 58.200 -0.071 0.000 0.850 271 S CB 1.739 64.884 63.200 -0.092 0.000 1.118 271 S HN 0.388 nan 8.310 nan 0.000 0.461 272 D N 1.605 121.993 120.400 -0.020 0.000 2.369 272 D HA 0.349 4.984 4.640 -0.008 0.000 0.211 272 D C 0.889 177.186 176.300 -0.005 0.000 1.077 272 D CA 0.322 54.312 54.000 -0.016 0.000 0.842 272 D CB 0.639 41.438 40.800 -0.003 0.000 0.947 272 D HN 0.732 nan 8.370 nan 0.000 0.509 273 A N 2.325 125.149 122.820 0.006 0.000 2.483 273 A HA 0.319 4.635 4.320 -0.008 0.000 0.238 273 A C -2.094 175.495 177.584 0.009 0.000 1.070 273 A CA -0.726 51.329 52.037 0.029 0.000 0.770 273 A CB -0.116 18.910 19.000 0.042 0.000 1.008 273 A HN -0.055 nan 8.150 nan 0.000 0.497 274 P HA 0.238 nan 4.420 nan 0.000 0.280 274 P C -0.492 176.751 177.300 -0.096 0.000 1.244 274 P CA -0.110 62.958 63.100 -0.053 0.000 0.784 274 P CB 0.876 32.580 31.700 0.007 0.000 0.913 275 V N 5.037 124.834 119.914 -0.196 0.000 2.614 275 V HA 0.121 4.237 4.120 -0.008 0.000 0.291 275 V C 0.506 176.389 176.094 -0.352 0.000 1.049 275 V CA 0.402 62.601 62.300 -0.168 0.000 1.038 275 V CB -0.371 31.356 31.823 -0.161 0.000 0.980 275 V HN 0.663 nan 8.190 nan 0.000 0.481 276 H N 1.400 120.466 119.070 -0.006 0.000 2.908 276 H HA 0.385 4.936 4.556 -0.009 0.000 0.350 276 H C 0.162 175.490 175.328 0.001 0.000 1.217 276 H CA -0.714 55.333 56.048 -0.002 0.000 1.168 276 H CB 1.247 31.014 29.762 0.008 0.000 1.891 276 H HN 0.671 nan 8.280 nan 0.000 0.566 277 D N 0.237 120.732 120.400 0.157 0.000 2.328 277 D HA -0.000 4.635 4.640 -0.008 0.000 0.226 277 D C 0.526 176.870 176.300 0.072 0.000 1.066 277 D CA 0.036 54.084 54.000 0.079 0.000 0.861 277 D CB -0.674 40.163 40.800 0.062 0.000 0.912 277 D HN 0.333 nan 8.370 nan 0.000 0.521 278 c N 0.026 118.680 118.600 0.091 0.000 2.480 278 c HA 0.574 5.139 4.570 -0.008 0.000 0.358 278 c C 0.230 174.354 174.090 0.056 0.000 1.309 278 c CA -1.002 55.363 56.329 0.060 0.000 2.465 278 c CB -0.443 42.095 42.510 0.047 0.000 2.379 278 c HN 0.022 nan 8.230 nan 0.000 0.642 279 N N -0.691 118.034 118.700 0.041 0.000 2.404 279 N HA 0.778 5.513 4.740 -0.008 0.000 0.297 279 N C -0.818 174.712 175.510 0.033 0.000 1.163 279 N CA -0.119 52.954 53.050 0.039 0.000 0.864 279 N CB 2.030 40.534 38.487 0.029 0.000 1.247 279 N HN 1.032 nan 8.380 nan 0.000 0.510 280 T N -0.603 113.968 114.554 0.030 0.000 2.893 280 T HA 0.224 4.569 4.350 -0.008 0.000 0.337 280 T C -0.702 174.000 174.700 0.004 0.000 1.587 280 T CA -0.542 61.568 62.100 0.017 0.000 1.066 280 T CB 0.923 69.801 68.868 0.017 0.000 1.414 280 T HN 0.429 nan 8.240 nan 0.000 0.488 281 K N 0.565 120.961 120.400 -0.005 0.000 2.352 281 K HA 0.274 4.590 4.320 -0.008 0.000 0.194 281 K C 0.382 176.963 176.600 -0.033 0.000 1.038 281 K CA 0.088 56.366 56.287 -0.015 0.000 1.023 281 K CB 0.554 33.047 32.500 -0.012 0.000 0.840 281 K HN 0.460 nan 8.250 nan 0.000 0.519 282 c N 1.858 120.438 118.600 -0.034 0.000 2.397 282 c HA 0.401 4.966 4.570 -0.008 0.000 0.325 282 c C -1.353 172.693 174.090 -0.073 0.000 1.201 282 c CA -0.561 55.736 56.329 -0.052 0.000 1.377 282 c CB 0.857 43.352 42.510 -0.025 0.000 2.038 282 c HN 0.289 nan 8.230 nan 0.000 0.457 283 Q N 3.365 123.081 119.800 -0.140 0.000 2.331 283 Q HA 0.683 5.019 4.340 -0.008 0.000 0.267 283 Q C 0.026 175.896 176.000 -0.217 0.000 1.006 283 Q CA 0.072 55.762 55.803 -0.189 0.000 0.818 283 Q CB 1.774 30.308 28.738 -0.339 0.000 1.276 283 Q HN 0.922 nan 8.270 nan 0.000 0.450 284 T N 0.540 114.972 114.554 -0.203 0.000 2.940 284 T HA 0.610 4.955 4.350 -0.008 0.000 0.288 284 T C -1.990 172.481 174.700 -0.382 0.000 1.045 284 T CA -2.105 59.818 62.100 -0.294 0.000 1.018 284 T CB 1.294 70.027 68.868 -0.225 0.000 1.151 284 T HN 0.392 nan 8.240 nan 0.000 0.529 285 P HA -0.038 nan 4.420 nan 0.000 0.218 285 P C 1.185 178.216 177.300 -0.448 0.000 1.149 285 P CA 1.097 63.857 63.100 -0.567 0.000 0.817 285 P CB -0.013 31.182 31.700 -0.843 0.000 0.785 286 H N -1.675 117.181 119.070 -0.356 0.000 2.497 286 H HA 0.378 4.934 4.556 -0.000 0.000 0.282 286 H C 1.363 176.365 175.328 -0.545 0.000 1.003 286 H CA 1.298 57.084 56.048 -0.438 0.000 1.307 286 H CB -0.016 29.388 29.762 -0.597 0.000 1.437 286 H HN 0.121 nan 8.280 nan 0.000 0.544 287 G N -0.915 107.664 108.800 -0.369 0.000 2.338 287 G HA2 0.436 4.391 3.960 -0.008 0.000 0.295 287 G HA3 0.436 4.391 3.960 -0.008 0.000 0.295 287 G C -1.305 173.572 174.900 -0.038 0.000 1.461 287 G CA -0.367 44.663 45.100 -0.117 0.000 0.817 287 G HN 0.380 nan 8.290 nan 0.000 0.556 288 A N -0.515 122.331 122.820 0.043 0.000 2.386 288 A HA 0.704 5.019 4.320 -0.008 0.000 0.248 288 A C 0.039 177.664 177.584 0.068 0.000 1.082 288 A CA -0.034 52.021 52.037 0.031 0.000 0.789 288 A CB 0.264 19.287 19.000 0.040 0.000 1.025 288 A HN 0.844 nan 8.150 nan 0.000 0.490 289 I N 1.870 122.466 120.570 0.042 0.000 2.437 289 I HA 0.095 4.261 4.170 -0.008 0.000 0.279 289 I C -0.098 176.041 176.117 0.037 0.000 1.028 289 I CA -0.517 60.819 61.300 0.060 0.000 1.142 289 I CB 1.282 39.318 38.000 0.061 0.000 1.266 289 I HN 0.812 nan 8.210 nan 0.000 0.461 290 N N 4.875 123.597 118.700 0.038 0.000 2.410 290 N HA 0.028 4.763 4.740 -0.008 0.000 0.281 290 N C -1.082 174.440 175.510 0.020 0.000 1.241 290 N CA 0.627 53.691 53.050 0.023 0.000 0.998 290 N CB 0.429 38.928 38.487 0.021 0.000 1.376 290 N HN 0.360 nan 8.380 nan 0.000 0.490 291 S N 1.122 116.829 115.700 0.012 0.000 2.614 291 S HA 0.414 4.880 4.470 -0.008 0.000 0.288 291 S C 0.116 174.710 174.600 -0.011 0.000 1.137 291 S CA -0.682 57.522 58.200 0.006 0.000 0.992 291 S CB 1.148 64.358 63.200 0.017 0.000 1.026 291 S HN 0.677 nan 8.310 nan 0.000 0.486 292 S N 2.392 118.081 115.700 -0.018 0.000 2.651 292 S HA 0.353 4.818 4.470 -0.008 0.000 0.259 292 S C 0.258 174.828 174.600 -0.050 0.000 1.073 292 S CA -0.339 57.843 58.200 -0.031 0.000 1.090 292 S CB -0.226 62.962 63.200 -0.020 0.000 1.042 292 S HN 0.525 nan 8.310 nan 0.000 0.581 293 L N 3.030 124.227 121.223 -0.044 0.000 2.439 293 L HA 0.279 4.614 4.340 -0.008 0.000 0.269 293 L C -1.142 175.633 176.870 -0.158 0.000 1.179 293 L CA -1.686 53.112 54.840 -0.069 0.000 0.828 293 L CB 0.340 42.391 42.059 -0.014 0.000 1.106 293 L HN 0.042 nan 8.230 nan 0.000 0.467 294 P HA -0.084 nan 4.420 nan 0.000 0.221 294 P C -0.232 176.557 177.300 -0.852 0.000 1.150 294 P CA 1.275 63.959 63.100 -0.693 0.000 0.800 294 P CB 0.195 31.237 31.700 -1.096 0.000 0.787 295 F N -0.099 119.857 119.950 0.010 0.000 2.576 295 F HA 0.478 4.996 4.527 -0.015 0.000 0.313 295 F C 0.210 176.026 175.800 0.026 0.000 1.078 295 F CA -1.176 56.829 58.000 0.008 0.000 0.921 295 F CB 1.713 40.703 39.000 -0.018 0.000 1.232 295 F HN -0.271 nan 8.300 nan 0.000 0.459 296 Q N 0.314 120.256 119.800 0.236 0.000 2.423 296 Q HA 0.491 4.826 4.340 -0.008 0.000 0.278 296 Q C -1.041 175.085 176.000 0.209 0.000 1.097 296 Q CA -0.955 54.967 55.803 0.199 0.000 0.809 296 Q CB 1.860 30.710 28.738 0.187 0.000 1.391 296 Q HN 0.528 nan 8.270 nan 0.000 0.428 297 N N 1.174 119.990 118.700 0.194 0.000 2.416 297 N HA 0.234 4.970 4.740 -0.008 0.000 0.267 297 N C -0.471 175.269 175.510 0.383 0.000 1.294 297 N CA -0.185 52.995 53.050 0.218 0.000 0.891 297 N CB 0.099 38.614 38.487 0.046 0.000 1.238 297 N HN 0.743 nan 8.380 nan 0.000 0.508 298 I N -0.919 119.872 120.570 0.369 0.000 2.731 298 I HA 0.099 4.264 4.170 -0.008 0.000 0.260 298 I C 0.102 176.374 176.117 0.259 0.000 1.138 298 I CA 0.631 62.112 61.300 0.302 0.000 1.461 298 I CB 0.105 38.265 38.000 0.268 0.000 1.128 298 I HN 0.300 nan 8.210 nan 0.000 0.438 299 H N -0.266 118.777 119.070 -0.044 0.000 3.153 299 H HA 0.112 4.650 4.556 -0.030 0.000 0.323 299 H C -2.315 172.592 175.328 -0.702 0.000 1.096 299 H CA -0.885 54.934 56.048 -0.383 0.000 1.385 299 H CB 2.209 31.816 29.762 -0.259 0.000 2.027 299 H HN -0.250 nan 8.280 nan 0.000 0.499 300 P HA -0.102 nan 4.420 nan 0.000 0.215 300 P C 0.599 177.814 177.300 -0.141 0.000 1.157 300 P CA 0.501 63.173 63.100 -0.713 0.000 0.863 300 P CB 0.677 32.003 31.700 -0.623 0.000 0.787 301 V N 0.313 120.293 119.914 0.112 0.000 2.614 301 V HA 0.273 4.388 4.120 -0.008 0.000 0.291 301 V C 0.631 176.676 176.094 -0.082 0.000 1.049 301 V CA 0.941 63.259 62.300 0.030 0.000 1.038 301 V CB 0.672 32.500 31.823 0.009 0.000 0.980 301 V HN 0.188 nan 8.190 nan 0.000 0.481 302 T N 5.046 119.529 114.554 -0.118 0.000 2.786 302 T HA 0.604 4.950 4.350 -0.008 0.000 0.316 302 T C -1.423 173.183 174.700 -0.156 0.000 1.503 302 T CA -0.377 61.639 62.100 -0.141 0.000 1.019 302 T CB 1.303 70.127 68.868 -0.072 0.000 1.415 302 T HN 0.405 nan 8.240 nan 0.000 0.496 303 I N 1.895 122.348 120.570 -0.195 0.000 2.548 303 I HA 0.653 4.818 4.170 -0.008 0.000 0.287 303 I C 0.389 176.405 176.117 -0.169 0.000 1.103 303 I CA -0.283 60.898 61.300 -0.199 0.000 1.049 303 I CB 1.718 39.529 38.000 -0.316 0.000 1.232 303 I HN 1.012 nan 8.210 nan 0.000 0.429 304 G N 4.907 113.644 108.800 -0.106 0.000 2.331 304 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.479 304 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.479 304 G C -1.133 173.738 174.900 -0.048 0.000 1.262 304 G CA -0.927 44.128 45.100 -0.075 0.000 1.029 304 G HN 0.590 nan 8.290 nan 0.000 0.487 305 E N -0.010 120.168 120.200 -0.036 0.000 1.893 305 E HA 0.439 4.784 4.350 -0.008 0.000 0.269 305 E C -0.402 176.182 176.600 -0.025 0.000 1.129 305 E CA -0.167 56.217 56.400 -0.027 0.000 0.904 305 E CB 0.574 30.260 29.700 -0.023 0.000 1.077 305 E HN 0.529 nan 8.360 nan 0.000 0.407 306 c N 3.745 122.333 118.600 -0.020 0.000 2.456 306 c HA 0.430 4.996 4.570 -0.008 0.000 0.325 306 c C -1.938 172.153 174.090 0.002 0.000 1.217 306 c CA -1.755 54.569 56.329 -0.008 0.000 1.687 306 c CB 0.908 43.416 42.510 -0.004 0.000 2.270 306 c HN 0.581 nan 8.230 nan 0.000 0.499 307 P HA 0.135 nan 4.420 nan 0.000 0.269 307 P C -0.748 176.590 177.300 0.063 0.000 1.217 307 P CA -0.118 62.978 63.100 -0.006 0.000 0.783 307 P CB 0.430 32.137 31.700 0.011 0.000 0.898 308 K N 1.507 121.949 120.400 0.071 0.000 2.416 308 K HA 0.097 4.412 4.320 -0.008 0.000 0.283 308 K C -0.358 176.393 176.600 0.252 0.000 1.037 308 K CA 0.057 56.448 56.287 0.174 0.000 0.995 308 K CB -0.699 31.935 32.500 0.224 0.000 0.938 308 K HN 0.340 nan 8.250 nan 0.000 0.475 309 Y N 2.793 123.155 120.300 0.104 0.000 2.411 309 Y HA 0.338 4.890 4.550 0.003 0.000 0.333 309 Y C -0.265 175.681 175.900 0.077 0.000 1.186 309 Y CA -0.009 58.142 58.100 0.086 0.000 1.381 309 Y CB 0.581 39.071 38.460 0.049 0.000 1.273 309 Y HN 0.299 nan 8.280 nan 0.000 0.546 310 V N 7.443 126.845 119.914 -0.852 0.000 3.087 310 V HA 0.385 4.500 4.120 -0.008 0.000 0.306 310 V C 0.170 175.797 176.094 -0.778 0.000 1.187 310 V CA -1.024 60.899 62.300 -0.629 0.000 0.999 310 V CB 2.340 33.980 31.823 -0.304 0.000 1.049 310 V HN 0.813 nan 8.190 nan 0.000 0.431 311 R N 0.967 121.189 120.500 -0.463 0.000 2.388 311 R HA 0.272 4.607 4.340 -0.008 0.000 0.247 311 R C 0.408 176.601 176.300 -0.179 0.000 0.931 311 R CA -0.070 55.853 56.100 -0.294 0.000 1.082 311 R CB 0.493 30.688 30.300 -0.175 0.000 1.135 311 R HN 0.722 nan 8.270 nan 0.000 0.525 312 S N -0.730 114.855 115.700 -0.192 0.000 2.600 312 S HA 0.081 4.547 4.470 -0.008 0.000 0.265 312 S C 1.092 175.644 174.600 -0.081 0.000 1.325 312 S CA -0.177 57.943 58.200 -0.132 0.000 1.002 312 S CB 1.667 64.771 63.200 -0.159 0.000 0.921 312 S HN 0.078 nan 8.310 nan 0.000 0.554 313 T N 0.532 115.053 114.554 -0.055 0.000 3.018 313 T HA 0.193 4.538 4.350 -0.008 0.000 0.246 313 T C 0.394 175.082 174.700 -0.019 0.000 1.026 313 T CA 0.358 62.442 62.100 -0.027 0.000 1.081 313 T CB 0.080 68.935 68.868 -0.021 0.000 0.970 313 T HN 0.513 nan 8.240 nan 0.000 0.475 314 K N 1.282 121.664 120.400 -0.030 0.000 2.565 314 K HA 0.471 4.786 4.320 -0.008 0.000 0.249 314 K C -1.772 174.810 176.600 -0.030 0.000 0.958 314 K CA -0.459 55.816 56.287 -0.019 0.000 0.806 314 K CB 1.078 33.568 32.500 -0.016 0.000 1.194 314 K HN 0.055 nan 8.250 nan 0.000 0.434 315 L N 4.910 126.127 121.223 -0.010 0.000 2.732 315 L HA 0.386 4.721 4.340 -0.008 0.000 0.246 315 L C -0.292 176.595 176.870 0.027 0.000 1.407 315 L CA -0.567 54.269 54.840 -0.008 0.000 0.861 315 L CB 0.898 42.951 42.059 -0.010 0.000 1.161 315 L HN 0.481 nan 8.230 nan 0.000 0.510 316 R N 2.219 122.729 120.500 0.017 0.000 2.254 316 R HA 0.509 4.844 4.340 -0.008 0.000 0.318 316 R C -0.505 175.810 176.300 0.026 0.000 1.031 316 R CA -0.271 55.844 56.100 0.025 0.000 0.905 316 R CB 1.128 31.439 30.300 0.018 0.000 1.050 316 R HN 0.307 nan 8.270 nan 0.000 0.456 317 M N 4.680 124.301 119.600 0.036 0.000 2.167 317 M HA 0.417 4.892 4.480 -0.008 0.000 0.333 317 M C -0.851 175.470 176.300 0.036 0.000 1.030 317 M CA -0.519 54.802 55.300 0.035 0.000 0.963 317 M CB 1.577 34.204 32.600 0.045 0.000 1.589 317 M HN 0.813 nan 8.290 nan 0.000 0.431 318 A N 3.459 126.298 122.820 0.032 0.000 2.520 318 A HA 0.360 4.675 4.320 -0.008 0.000 0.245 318 A C 0.906 178.516 177.584 0.043 0.000 1.072 318 A CA 0.426 52.486 52.037 0.039 0.000 0.761 318 A CB -0.081 18.937 19.000 0.030 0.000 1.004 318 A HN 0.997 nan 8.150 nan 0.000 0.499 319 T N 0.496 115.088 114.554 0.063 0.000 3.058 319 T HA 0.360 4.706 4.350 -0.008 0.000 0.247 319 T C 1.137 175.873 174.700 0.061 0.000 0.987 319 T CA 0.785 62.914 62.100 0.048 0.000 1.062 319 T CB -0.573 68.319 68.868 0.039 0.000 1.048 319 T HN 1.003 nan 8.240 nan 0.000 0.468 320 G N 2.241 111.130 108.800 0.149 0.000 2.489 320 G HA2 0.592 4.547 3.960 -0.008 0.000 0.271 320 G HA3 0.592 4.547 3.960 -0.008 0.000 0.271 320 G C -0.168 174.813 174.900 0.136 0.000 1.427 320 G CA -0.545 44.692 45.100 0.227 0.000 1.057 320 G HN 0.783 nan 8.290 nan 0.000 0.532 321 L N -2.870 118.445 121.223 0.154 0.000 2.335 321 L HA 0.724 5.059 4.340 -0.008 0.000 0.268 321 L C 0.720 177.623 176.870 0.055 0.000 1.016 321 L CA -1.332 53.548 54.840 0.067 0.000 0.805 321 L CB 1.116 43.191 42.059 0.028 0.000 1.311 321 L HN 0.440 nan 8.230 nan 0.000 0.456 322 R N 1.473 121.974 120.500 0.001 0.000 2.504 322 R HA -0.041 4.295 4.340 -0.008 0.000 0.291 322 R C -0.480 175.852 176.300 0.053 0.000 0.974 322 R CA 0.100 56.206 56.100 0.009 0.000 1.077 322 R CB 0.003 30.288 30.300 -0.023 0.000 0.926 322 R HN 0.747 nan 8.270 nan 0.000 0.407 323 N N 5.291 124.017 118.700 0.044 0.000 2.469 323 N HA 0.138 4.873 4.740 -0.008 0.000 0.239 323 N C -1.045 174.489 175.510 0.040 0.000 1.053 323 N CA -0.278 52.796 53.050 0.040 0.000 0.937 323 N CB 0.457 38.941 38.487 -0.005 0.000 1.163 323 N HN 0.518 nan 8.380 nan 0.000 0.509 324 I N 5.282 125.898 120.570 0.077 0.000 2.697 324 I HA 0.283 4.449 4.170 -0.008 0.000 0.279 324 I C -1.549 174.568 176.117 0.001 0.000 1.171 324 I CA -1.646 59.689 61.300 0.059 0.000 1.135 324 I CB 1.542 39.619 38.000 0.128 0.000 1.445 324 I HN 0.349 nan 8.210 nan 0.000 0.541 325 P HA -0.057 nan 4.420 nan 0.000 0.223 325 P C 0.815 178.081 177.300 -0.055 0.000 1.151 325 P CA 0.787 63.849 63.100 -0.063 0.000 0.787 325 P CB 0.148 31.812 31.700 -0.059 0.000 0.788 326 S N 0.343 116.022 115.700 -0.035 0.000 3.305 326 S HA -0.174 4.292 4.470 -0.008 0.000 0.392 326 S C 0.443 175.023 174.600 -0.034 0.000 0.833 326 S CA 0.572 58.754 58.200 -0.031 0.000 1.355 326 S CB -1.546 61.632 63.200 -0.037 0.000 1.105 326 S HN 0.437 nan 8.310 nan 0.000 0.614 327 R N 0.369 120.853 120.500 -0.027 0.000 2.707 327 R HA 0.833 5.169 4.340 -0.008 0.000 0.270 327 R C 0.141 176.428 176.300 -0.022 0.000 1.083 327 R CA 0.675 56.759 56.100 -0.026 0.000 1.182 327 R CB 0.227 30.514 30.300 -0.022 0.000 1.084 327 R HN 2.088 nan 8.270 nan 0.000 0.528 328 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 328 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 328 Q CA 0.000 nan 55.803 nan 0.000 1.022 328 Q CB 0.000 nan 28.738 nan 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481