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 1e2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGQRGRGQVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.843 175.900 -0.096 0.000 1.272 1 Y CA 0.000 57.956 58.100 -0.240 0.000 1.940 1 Y CB 0.000 38.127 38.460 -0.556 0.000 1.050 2 P HA -0.166 nan 4.420 nan 0.000 0.216 2 P C 1.679 179.015 177.300 0.060 0.000 1.150 2 P CA 1.686 64.834 63.100 0.080 0.000 0.837 2 P CB 0.395 32.129 31.700 0.057 0.000 0.786 3 V N -1.452 118.476 119.914 0.023 0.000 2.490 3 V HA -0.223 3.897 4.120 0.000 0.000 0.250 3 V C 1.853 178.080 176.094 0.222 0.000 1.061 3 V CA 1.746 64.063 62.300 0.028 0.000 1.064 3 V CB -1.159 30.634 31.823 -0.050 0.000 0.670 3 V HN -0.072 nan 8.190 nan 0.000 0.461 4 F N 1.008 121.055 119.950 0.161 0.000 2.186 4 F HA 0.028 4.555 4.527 0.000 0.000 0.299 4 F C 2.490 178.399 175.800 0.183 0.000 1.090 4 F CA 0.968 59.068 58.000 0.166 0.000 1.307 4 F CB -1.533 37.576 39.000 0.182 0.000 1.019 4 F HN 0.282 nan 8.300 nan 0.000 0.489 5 A N -0.365 122.677 122.820 0.370 0.000 1.872 5 A HA -0.187 4.134 4.320 0.000 0.000 0.214 5 A C 2.166 179.953 177.584 0.339 0.000 1.187 5 A CA 1.311 53.573 52.037 0.374 0.000 0.614 5 A CB -0.772 18.384 19.000 0.259 0.000 0.826 5 A HN 0.393 nan 8.150 nan 0.000 0.442 6 Q N -0.477 119.345 119.800 0.037 0.000 2.050 6 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 6 Q C 2.151 178.144 176.000 -0.012 0.000 0.980 6 Q CA 1.749 57.404 55.803 -0.248 0.000 0.840 6 Q CB -0.209 28.287 28.738 -0.404 0.000 0.898 6 Q HN 0.753 nan 8.270 nan 0.000 0.424 7 Q N -0.271 119.570 119.800 0.067 0.000 2.436 7 Q HA -0.018 4.322 4.340 0.000 0.000 0.209 7 Q C 0.805 176.832 176.000 0.044 0.000 0.965 7 Q CA 0.573 56.415 55.803 0.064 0.000 0.910 7 Q CB 0.312 29.110 28.738 0.100 0.000 0.980 7 Q HN 0.384 nan 8.270 nan 0.000 0.491 8 N N -1.258 117.487 118.700 0.074 0.000 2.145 8 N HA 0.076 4.816 4.740 0.000 0.000 0.219 8 N C -0.984 174.335 175.510 -0.319 0.000 1.266 8 N CA 0.224 53.202 53.050 -0.120 0.000 0.902 8 N CB 1.037 39.413 38.487 -0.185 0.000 1.078 8 N HN 0.091 nan 8.380 nan 0.000 0.513 9 Y N 0.077 120.448 120.300 0.119 0.000 2.331 9 Y HA 0.480 5.030 4.550 0.000 0.000 0.326 9 Y C 0.854 176.884 175.900 0.216 0.000 1.020 9 Y CA -0.834 57.348 58.100 0.137 0.000 1.136 9 Y CB 1.655 40.197 38.460 0.136 0.000 1.157 9 Y HN -0.117 nan 8.280 nan 0.000 0.444 10 A N 2.319 125.292 122.820 0.255 0.000 1.902 10 A HA -0.141 4.180 4.320 0.000 0.000 0.217 10 A C 0.851 178.558 177.584 0.205 0.000 1.181 10 A CA 1.453 53.627 52.037 0.228 0.000 0.623 10 A CB -0.126 18.948 19.000 0.123 0.000 0.818 10 A HN 0.600 nan 8.150 nan 0.000 0.443 11 N N -0.581 118.187 118.700 0.113 0.000 2.407 11 N HA 0.281 5.022 4.740 0.000 0.000 0.277 11 N C -2.386 173.063 175.510 -0.101 0.000 0.995 11 N CA -1.981 51.040 53.050 -0.048 0.000 0.903 11 N CB 2.003 40.477 38.487 -0.023 0.000 1.218 11 N HN -0.001 nan 8.380 nan 0.000 0.487 12 P HA 0.003 nan 4.420 nan 0.000 0.237 12 P C -0.137 177.046 177.300 -0.195 0.000 1.178 12 P CA 0.491 63.417 63.100 -0.289 0.000 0.766 12 P CB 0.726 32.122 31.700 -0.507 0.000 0.876 13 R N 0.780 121.177 120.500 -0.172 0.000 2.439 13 R HA 0.260 4.601 4.340 0.000 0.000 0.310 13 R C -0.159 176.066 176.300 -0.125 0.000 0.955 13 R CA -0.505 55.499 56.100 -0.160 0.000 0.853 13 R CB 1.378 31.549 30.300 -0.215 0.000 1.171 13 R HN -0.049 nan 8.270 nan 0.000 0.449 14 E N 2.154 122.291 120.200 -0.105 0.000 2.342 14 E HA 0.167 4.518 4.350 0.000 0.000 0.257 14 E C 0.860 177.413 176.600 -0.079 0.000 1.150 14 E CA 0.060 56.420 56.400 -0.066 0.000 0.926 14 E CB 0.881 30.555 29.700 -0.043 0.000 1.074 14 E HN 0.744 nan 8.360 nan 0.000 0.449 15 A N 2.474 125.264 122.820 -0.050 0.000 1.903 15 A HA -0.268 4.052 4.320 0.000 0.000 0.219 15 A C 1.684 179.234 177.584 -0.057 0.000 1.191 15 A CA 2.291 54.299 52.037 -0.047 0.000 0.638 15 A CB -0.803 18.183 19.000 -0.024 0.000 0.823 15 A HN 0.736 nan 8.150 nan 0.000 0.451 16 N N -0.873 117.798 118.700 -0.049 0.000 2.449 16 N HA 0.206 4.947 4.740 0.000 0.000 0.191 16 N C 1.018 176.488 175.510 -0.067 0.000 1.161 16 N CA 1.432 54.456 53.050 -0.044 0.000 0.863 16 N CB -0.313 38.158 38.487 -0.026 0.000 0.980 16 N HN 0.981 nan 8.380 nan 0.000 0.458 17 G N 0.234 108.967 108.800 -0.112 0.000 2.194 17 G HA2 -0.323 3.637 3.960 0.000 0.000 0.236 17 G HA3 -0.323 3.637 3.960 0.000 0.000 0.236 17 G C 0.059 174.887 174.900 -0.120 0.000 0.987 17 G CA 0.083 45.083 45.100 -0.167 0.000 0.635 17 G HN 0.646 nan 8.290 nan 0.000 0.520 18 R N 0.713 121.172 120.500 -0.069 0.000 2.489 18 R HA 0.518 4.858 4.340 0.000 0.000 0.287 18 R C 0.360 176.636 176.300 -0.040 0.000 1.053 18 R CA -0.314 55.769 56.100 -0.027 0.000 1.036 18 R CB 0.070 30.362 30.300 -0.013 0.000 0.966 18 R HN 0.298 nan 8.270 nan 0.000 0.432 19 I N 5.710 126.299 120.570 0.032 0.000 2.365 19 I HA -0.015 4.155 4.170 0.000 0.000 0.291 19 I C 1.819 177.868 176.117 -0.114 0.000 1.004 19 I CA -0.488 60.815 61.300 0.005 0.000 1.311 19 I CB 1.869 39.969 38.000 0.167 0.000 1.401 19 I HN 0.654 nan 8.210 nan 0.000 0.491 20 V N 2.586 122.340 119.914 -0.267 0.000 2.794 20 V HA -0.277 3.844 4.120 0.000 0.000 0.260 20 V C 1.950 177.740 176.094 -0.507 0.000 1.103 20 V CA 1.570 63.565 62.300 -0.508 0.000 1.125 20 V CB -1.426 29.851 31.823 -0.910 0.000 0.702 20 V HN 0.986 nan 8.190 nan 0.000 0.494 21 C N 1.174 120.141 119.300 -0.555 0.000 2.422 21 C HA 0.107 4.567 4.460 0.000 0.000 0.279 21 C C 3.204 177.832 174.990 -0.604 0.000 1.305 21 C CA 0.788 59.400 59.018 -0.677 0.000 1.757 21 C CB -1.869 25.058 27.740 -1.356 0.000 1.962 21 C HN 0.740 nan 8.230 nan 0.000 0.499 22 A N 1.332 123.817 122.820 -0.558 0.000 2.178 22 A HA -0.126 4.194 4.320 0.000 0.000 0.218 22 A C 1.783 179.300 177.584 -0.112 0.000 1.157 22 A CA 1.251 53.194 52.037 -0.158 0.000 0.689 22 A CB -0.482 18.573 19.000 0.091 0.000 0.787 22 A HN 0.699 nan 8.150 nan 0.000 0.465 23 N N -1.108 117.492 118.700 -0.167 0.000 2.515 23 N HA -0.027 4.713 4.740 0.000 0.000 0.185 23 N C 0.817 176.267 175.510 -0.100 0.000 1.109 23 N CA 1.157 54.149 53.050 -0.097 0.000 0.903 23 N CB -0.044 38.404 38.487 -0.065 0.000 0.969 23 N HN 0.573 nan 8.380 nan 0.000 0.450 24 C N -1.720 117.480 119.300 -0.167 0.000 3.913 24 C HA 0.181 4.641 4.460 0.000 0.000 0.535 24 C C 0.422 175.172 174.990 -0.400 0.000 1.470 24 C CA -0.435 58.423 59.018 -0.267 0.000 2.358 24 C CB 0.110 27.667 27.740 -0.306 0.000 3.527 24 C HN 0.329 nan 8.230 nan 0.000 0.611 25 H N 2.401 121.371 119.070 -0.167 0.000 2.821 25 H HA 0.303 4.859 4.556 0.000 0.000 0.262 25 H C 0.810 176.106 175.328 -0.052 0.000 1.402 25 H CA 0.188 56.162 56.048 -0.122 0.000 1.293 25 H CB 0.328 29.993 29.762 -0.161 0.000 1.533 25 H HN 0.443 nan 8.280 nan 0.000 0.528 26 L N 0.832 122.051 121.223 -0.006 0.000 2.551 26 L HA 0.104 4.444 4.340 0.000 0.000 0.228 26 L C 1.271 178.167 176.870 0.043 0.000 1.153 26 L CA 0.208 55.053 54.840 0.009 0.000 0.851 26 L CB -0.027 42.012 42.059 -0.034 0.000 0.959 26 L HN 0.328 nan 8.230 nan 0.000 0.451 27 A N 0.341 123.203 122.820 0.069 0.000 2.317 27 A HA 0.429 4.749 4.320 0.000 0.000 0.327 27 A C -0.326 177.310 177.584 0.087 0.000 1.178 27 A CA -0.366 51.709 52.037 0.063 0.000 0.817 27 A CB 0.948 19.978 19.000 0.050 0.000 1.189 27 A HN 0.217 nan 8.150 nan 0.000 0.489 28 Q N 1.358 121.193 119.800 0.057 0.000 2.261 28 Q HA 0.513 4.853 4.340 0.000 0.000 0.252 28 Q C -0.975 175.037 176.000 0.021 0.000 0.915 28 Q CA -0.097 55.728 55.803 0.037 0.000 0.915 28 Q CB 0.668 29.416 28.738 0.017 0.000 1.204 28 Q HN 0.615 nan 8.270 nan 0.000 0.421 29 K N 2.028 122.426 120.400 -0.004 0.000 2.581 29 K HA 0.473 4.793 4.320 0.000 0.000 0.249 29 K C -1.401 175.182 176.600 -0.029 0.000 0.966 29 K CA -0.500 55.789 56.287 0.004 0.000 0.811 29 K CB 1.729 34.247 32.500 0.029 0.000 1.223 29 K HN 0.788 nan 8.250 nan 0.000 0.438 30 A N 2.261 125.075 122.820 -0.009 0.000 2.520 30 A HA 0.370 4.690 4.320 0.000 0.000 0.235 30 A C 0.042 177.632 177.584 0.010 0.000 1.065 30 A CA -0.015 52.014 52.037 -0.012 0.000 0.764 30 A CB 0.056 19.060 19.000 0.007 0.000 1.002 30 A HN 0.572 nan 8.150 nan 0.000 0.502 31 V N -0.829 119.098 119.914 0.021 0.000 3.167 31 V HA 0.915 5.035 4.120 0.000 0.000 0.310 31 V C -0.679 175.488 176.094 0.122 0.000 1.207 31 V CA -0.863 61.502 62.300 0.108 0.000 1.059 31 V CB 1.807 33.734 31.823 0.175 0.000 1.079 31 V HN 0.945 nan 8.190 nan 0.000 0.446 32 E N 0.564 120.848 120.200 0.139 0.000 2.383 32 E HA 0.737 5.088 4.350 0.000 0.000 0.275 32 E C -1.549 175.011 176.600 -0.067 0.000 0.918 32 E CA -0.621 55.809 56.400 0.049 0.000 0.764 32 E CB 3.215 32.926 29.700 0.017 0.000 1.252 32 E HN 0.863 nan 8.360 nan 0.000 0.449 33 I N 1.119 121.625 120.570 -0.107 0.000 2.752 33 I HA 0.375 4.545 4.170 0.000 0.000 0.295 33 I C -1.854 174.188 176.117 -0.126 0.000 1.219 33 I CA -0.408 60.748 61.300 -0.239 0.000 1.030 33 I CB 1.995 39.781 38.000 -0.356 0.000 1.259 33 I HN 0.653 nan 8.210 nan 0.000 0.423 34 E N 7.015 127.143 120.200 -0.119 0.000 2.275 34 E HA 0.676 5.026 4.350 0.000 0.000 0.270 34 E C -1.941 174.639 176.600 -0.033 0.000 0.882 34 E CA -0.644 55.719 56.400 -0.061 0.000 0.758 34 E CB 2.293 31.969 29.700 -0.041 0.000 1.195 34 E HN 0.520 nan 8.360 nan 0.000 0.419 35 V N 0.635 120.543 119.914 -0.009 0.000 3.078 35 V HA 0.715 4.835 4.120 0.000 0.000 0.311 35 V C -2.678 173.416 176.094 -0.001 0.000 1.138 35 V CA -2.354 59.977 62.300 0.052 0.000 1.007 35 V CB 1.078 32.952 31.823 0.085 0.000 1.045 35 V HN 0.629 nan 8.190 nan 0.000 0.432 36 P HA 0.266 nan 4.420 nan 0.000 0.269 36 P C 0.430 177.670 177.300 -0.099 0.000 1.215 36 P CA -0.045 63.021 63.100 -0.056 0.000 0.780 36 P CB 0.447 32.104 31.700 -0.073 0.000 0.898 37 Q N 0.430 120.187 119.800 -0.071 0.000 2.224 37 Q HA 0.026 4.367 4.340 0.000 0.000 0.203 37 Q C 0.385 176.335 176.000 -0.085 0.000 0.970 37 Q CA 0.998 56.760 55.803 -0.069 0.000 0.865 37 Q CB 0.042 28.752 28.738 -0.046 0.000 0.922 37 Q HN 0.576 nan 8.270 nan 0.000 0.445 38 A N -0.324 122.439 122.820 -0.096 0.000 2.587 38 A HA 0.685 5.005 4.320 0.000 0.000 0.293 38 A C -1.660 175.847 177.584 -0.128 0.000 1.087 38 A CA -0.557 51.425 52.037 -0.091 0.000 0.692 38 A CB 2.335 21.309 19.000 -0.043 0.000 1.291 38 A HN -0.010 nan 8.150 nan 0.000 0.407 39 V N 2.001 121.848 119.914 -0.113 0.000 2.932 39 V HA 0.551 4.671 4.120 0.000 0.000 0.307 39 V C -1.008 175.077 176.094 -0.014 0.000 1.147 39 V CA -0.626 61.608 62.300 -0.109 0.000 0.951 39 V CB 1.853 33.501 31.823 -0.291 0.000 1.031 39 V HN 0.950 nan 8.190 nan 0.000 0.426 40 L N 6.094 127.324 121.223 0.011 0.000 2.466 40 L HA 0.443 4.784 4.340 0.000 0.000 0.257 40 L C -2.097 174.796 176.870 0.039 0.000 1.189 40 L CA -1.574 53.288 54.840 0.037 0.000 0.813 40 L CB 0.908 42.985 42.059 0.031 0.000 1.118 40 L HN 0.492 nan 8.230 nan 0.000 0.471 41 P HA -0.026 nan 4.420 nan 0.000 0.270 41 P C -0.531 176.768 177.300 -0.002 0.000 1.223 41 P CA 0.045 63.154 63.100 0.015 0.000 0.785 41 P CB 0.301 32.038 31.700 0.063 0.000 0.923 42 D N -0.540 119.834 120.400 -0.043 0.000 2.692 42 D HA -0.169 4.472 4.640 0.000 0.000 0.233 42 D C -1.015 175.289 176.300 0.006 0.000 1.172 42 D CA 1.191 55.172 54.000 -0.030 0.000 0.636 42 D CB -1.322 39.466 40.800 -0.020 0.000 1.028 42 D HN 0.196 nan 8.370 nan 0.000 0.419 43 T N -0.362 114.214 114.554 0.037 0.000 2.876 43 T HA 0.553 4.903 4.350 0.000 0.000 0.289 43 T C -0.165 174.625 174.700 0.150 0.000 1.014 43 T CA -0.696 61.453 62.100 0.082 0.000 0.986 43 T CB 2.031 70.953 68.868 0.089 0.000 1.021 43 T HN -0.052 nan 8.240 nan 0.000 0.458 44 V N 4.691 124.670 119.914 0.109 0.000 2.432 44 V HA 0.613 4.733 4.120 0.000 0.000 0.275 44 V C -0.410 175.783 176.094 0.165 0.000 1.043 44 V CA -0.369 61.974 62.300 0.073 0.000 0.925 44 V CB -0.224 31.601 31.823 0.003 0.000 0.985 44 V HN 0.799 nan 8.190 nan 0.000 0.466 45 F N 2.115 122.073 119.950 0.013 0.000 2.640 45 F HA 0.839 5.366 4.527 0.000 0.000 0.324 45 F C -0.355 175.443 175.800 -0.003 0.000 1.077 45 F CA -1.486 56.522 58.000 0.012 0.000 0.965 45 F CB 1.401 40.419 39.000 0.030 0.000 1.351 45 F HN 0.396 nan 8.300 nan 0.000 0.487 46 E N 0.777 121.050 120.200 0.122 0.000 2.191 46 E HA 0.674 5.025 4.350 0.000 0.000 0.274 46 E C -1.214 175.413 176.600 0.046 0.000 0.948 46 E CA -1.322 55.069 56.400 -0.015 0.000 0.802 46 E CB 1.993 31.701 29.700 0.015 0.000 1.137 46 E HN 0.849 nan 8.360 nan 0.000 0.397 47 A N 2.547 125.318 122.820 -0.082 0.000 2.291 47 A HA 0.466 4.786 4.320 0.000 0.000 0.311 47 A C -0.682 176.833 177.584 -0.114 0.000 1.224 47 A CA -0.658 51.334 52.037 -0.075 0.000 0.821 47 A CB 0.713 19.627 19.000 -0.144 0.000 1.172 47 A HN 0.382 nan 8.150 nan 0.000 0.494 48 V N 4.886 124.742 119.914 -0.097 0.000 2.370 48 V HA 0.423 4.544 4.120 0.000 0.000 0.279 48 V C 0.087 176.078 176.094 -0.171 0.000 1.029 48 V CA -0.233 62.012 62.300 -0.092 0.000 0.870 48 V CB 0.753 32.550 31.823 -0.044 0.000 0.984 48 V HN 0.766 nan 8.190 nan 0.000 0.451 49 I N 1.395 121.852 120.570 -0.188 0.000 2.493 49 I HA 0.773 4.943 4.170 0.000 0.000 0.298 49 I C -0.539 175.535 176.117 -0.072 0.000 0.998 49 I CA -0.635 60.481 61.300 -0.306 0.000 1.137 49 I CB 2.152 39.807 38.000 -0.576 0.000 1.310 49 I HN 0.356 nan 8.210 nan 0.000 0.445 50 E N 6.854 127.042 120.200 -0.020 0.000 2.176 50 E HA 0.444 4.794 4.350 0.000 0.000 0.267 50 E C -0.941 175.761 176.600 0.170 0.000 0.893 50 E CA -0.670 55.777 56.400 0.079 0.000 0.761 50 E CB 2.745 32.475 29.700 0.049 0.000 1.133 50 E HN 0.508 nan 8.360 nan 0.000 0.409 51 L N 4.011 125.349 121.223 0.191 0.000 2.637 51 L HA 0.283 4.623 4.340 0.000 0.000 0.241 51 L C -2.295 174.721 176.870 0.244 0.000 1.398 51 L CA -1.716 53.253 54.840 0.214 0.000 0.895 51 L CB 0.059 42.255 42.059 0.227 0.000 1.183 51 L HN 0.123 nan 8.230 nan 0.000 0.497 52 P HA 0.269 nan 4.420 nan 0.000 0.269 52 P C -1.096 176.369 177.300 0.276 0.000 1.209 52 P CA 0.333 63.536 63.100 0.172 0.000 0.776 52 P CB 1.073 32.827 31.700 0.089 0.000 0.876 53 Y N -1.610 118.710 120.300 0.034 0.000 2.687 53 Y HA 0.342 4.892 4.550 0.000 0.000 0.338 53 Y C -1.449 174.467 175.900 0.027 0.000 1.189 53 Y CA -1.451 56.668 58.100 0.031 0.000 1.097 53 Y CB 0.068 38.550 38.460 0.037 0.000 1.342 53 Y HN 0.165 nan 8.280 nan 0.000 0.461 54 D N 2.467 122.871 120.400 0.006 0.000 2.344 54 D HA 0.156 4.796 4.640 0.000 0.000 0.253 54 D C 0.227 176.430 176.300 -0.162 0.000 1.255 54 D CA 0.114 54.061 54.000 -0.088 0.000 0.894 54 D CB 1.080 41.892 40.800 0.019 0.000 1.067 54 D HN 0.724 nan 8.370 nan 0.000 0.492 55 K N 2.301 122.485 120.400 -0.361 0.000 2.504 55 K HA -0.077 4.243 4.320 0.000 0.000 0.195 55 K C 1.469 178.041 176.600 -0.047 0.000 1.036 55 K CA 0.558 56.682 56.287 -0.272 0.000 0.984 55 K CB 0.386 32.695 32.500 -0.318 0.000 0.788 55 K HN 0.517 nan 8.250 nan 0.000 0.488 56 Q N 0.268 120.050 119.800 -0.029 0.000 2.354 56 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 56 Q C -0.030 175.994 176.000 0.039 0.000 0.933 56 Q CA 0.321 56.127 55.803 0.006 0.000 0.901 56 Q CB 0.617 29.353 28.738 -0.004 0.000 1.007 56 Q HN 0.022 nan 8.270 nan 0.000 0.495 57 V N 2.502 122.456 119.914 0.066 0.000 2.385 57 V HA 0.126 4.246 4.120 0.000 0.000 0.269 57 V C 0.076 176.236 176.094 0.111 0.000 1.043 57 V CA -0.197 62.153 62.300 0.083 0.000 0.906 57 V CB 0.995 32.872 31.823 0.091 0.000 0.995 57 V HN 0.110 nan 8.190 nan 0.000 0.467 58 K N 3.972 124.422 120.400 0.084 0.000 2.090 58 K HA 0.506 4.826 4.320 0.000 0.000 0.250 58 K C -0.003 176.640 176.600 0.072 0.000 1.004 58 K CA -0.609 55.728 56.287 0.083 0.000 0.919 58 K CB 1.050 33.589 32.500 0.064 0.000 1.045 58 K HN 0.851 nan 8.250 nan 0.000 0.471 59 Q N -0.788 119.050 119.800 0.063 0.000 2.378 59 Q HA 0.442 4.782 4.340 0.000 0.000 0.276 59 Q C -0.867 175.161 176.000 0.048 0.000 1.083 59 Q CA -1.032 54.801 55.803 0.050 0.000 0.856 59 Q CB 1.290 30.049 28.738 0.036 0.000 1.383 59 Q HN 0.190 nan 8.270 nan 0.000 0.458 60 V N 2.448 122.390 119.914 0.046 0.000 2.555 60 V HA 0.140 4.260 4.120 0.000 0.000 0.286 60 V C 0.298 176.421 176.094 0.049 0.000 1.044 60 V CA -0.095 62.234 62.300 0.048 0.000 1.026 60 V CB 0.278 32.132 31.823 0.052 0.000 0.981 60 V HN 0.591 nan 8.190 nan 0.000 0.480 61 L N 3.816 125.070 121.223 0.051 0.000 2.416 61 L HA 0.491 4.832 4.340 0.000 0.000 0.263 61 L C 1.742 178.654 176.870 0.070 0.000 1.065 61 L CA -0.331 54.545 54.840 0.059 0.000 0.798 61 L CB 0.669 42.761 42.059 0.056 0.000 1.267 61 L HN 0.679 nan 8.230 nan 0.000 0.467 62 A N 0.879 123.753 122.820 0.089 0.000 1.972 62 A HA -0.183 4.137 4.320 0.000 0.000 0.219 62 A C 1.569 179.200 177.584 0.078 0.000 1.169 62 A CA 1.896 53.999 52.037 0.111 0.000 0.635 62 A CB -0.865 18.221 19.000 0.143 0.000 0.810 62 A HN 0.921 nan 8.150 nan 0.000 0.446 63 N N -1.215 117.520 118.700 0.059 0.000 2.461 63 N HA 0.253 4.994 4.740 0.000 0.000 0.188 63 N C 1.021 176.546 175.510 0.025 0.000 1.134 63 N CA 1.214 54.286 53.050 0.037 0.000 0.878 63 N CB -0.312 38.194 38.487 0.031 0.000 0.972 63 N HN 0.744 nan 8.380 nan 0.000 0.456 64 G N -0.777 108.042 108.800 0.032 0.000 2.199 64 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 64 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 64 G C 0.062 174.976 174.900 0.022 0.000 0.982 64 G CA 0.485 45.597 45.100 0.020 0.000 0.632 64 G HN 0.516 nan 8.290 nan 0.000 0.529 65 K N -0.032 120.383 120.400 0.026 0.000 2.179 65 K HA 0.600 4.920 4.320 0.000 0.000 0.238 65 K C 0.131 176.752 176.600 0.035 0.000 1.033 65 K CA -0.651 55.652 56.287 0.027 0.000 0.926 65 K CB 0.490 33.005 32.500 0.024 0.000 1.151 65 K HN -0.069 nan 8.250 nan 0.000 0.492 66 K N 0.597 121.018 120.400 0.035 0.000 2.138 66 K HA 0.522 4.842 4.320 0.000 0.000 0.263 66 K C -0.056 176.570 176.600 0.043 0.000 0.965 66 K CA -0.474 55.838 56.287 0.041 0.000 0.868 66 K CB 1.655 34.179 32.500 0.040 0.000 1.083 66 K HN 0.880 nan 8.250 nan 0.000 0.443 67 G N 1.093 109.923 108.800 0.049 0.000 2.600 67 G HA2 0.240 4.200 3.960 0.000 0.000 0.293 67 G HA3 0.240 4.200 3.960 0.000 0.000 0.293 67 G C -1.302 173.637 174.900 0.065 0.000 1.408 67 G CA -0.662 44.470 45.100 0.053 0.000 0.782 67 G HN 0.386 nan 8.290 nan 0.000 0.482 68 D N -0.586 119.857 120.400 0.071 0.000 2.361 68 D HA 0.367 5.007 4.640 0.000 0.000 0.239 68 D C -0.082 176.265 176.300 0.078 0.000 1.200 68 D CA 0.298 54.355 54.000 0.095 0.000 0.915 68 D CB 1.423 42.281 40.800 0.097 0.000 1.170 68 D HN 0.024 nan 8.370 nan 0.000 0.444 69 L N 1.486 122.757 121.223 0.081 0.000 2.334 69 L HA 0.293 4.633 4.340 0.000 0.000 0.275 69 L C 0.276 177.138 176.870 -0.013 0.000 1.036 69 L CA -0.358 54.464 54.840 -0.030 0.000 0.807 69 L CB 0.942 42.853 42.059 -0.246 0.000 1.231 69 L HN 0.230 nan 8.230 nan 0.000 0.438 70 N N -0.195 118.493 118.700 -0.021 0.000 2.404 70 N HA 0.788 5.529 4.740 0.000 0.000 0.297 70 N C -1.100 174.398 175.510 -0.019 0.000 1.163 70 N CA -0.790 52.277 53.050 0.029 0.000 0.864 70 N CB 2.346 40.877 38.487 0.072 0.000 1.247 70 N HN 0.406 nan 8.380 nan 0.000 0.510 71 V N -2.335 117.601 119.914 0.036 0.000 3.113 71 V HA 1.057 5.178 4.120 0.000 0.000 0.316 71 V C 0.170 176.292 176.094 0.046 0.000 1.125 71 V CA -0.614 61.699 62.300 0.022 0.000 1.026 71 V CB 1.388 33.259 31.823 0.080 0.000 1.080 71 V HN 0.745 nan 8.190 nan 0.000 0.444 72 G N 1.191 110.015 108.800 0.041 0.000 2.559 72 G HA2 0.816 4.776 3.960 0.000 0.000 0.291 72 G HA3 0.816 4.776 3.960 0.000 0.000 0.291 72 G C -1.337 173.617 174.900 0.089 0.000 1.424 72 G CA -0.294 44.842 45.100 0.061 0.000 0.786 72 G HN 1.916 nan 8.290 nan 0.000 0.485 73 M N -1.354 118.321 119.600 0.125 0.000 2.833 73 M HA 0.835 5.316 4.480 0.000 0.000 0.270 73 M C -2.017 174.377 176.300 0.156 0.000 1.209 73 M CA -1.089 54.291 55.300 0.132 0.000 0.826 73 M CB 1.634 34.418 32.600 0.307 0.000 1.657 73 M HN 1.371 nan 8.290 nan 0.000 0.492 74 V N 1.606 121.589 119.914 0.115 0.000 2.686 74 V HA 0.869 4.989 4.120 0.000 0.000 0.306 74 V C -2.320 173.884 176.094 0.183 0.000 1.065 74 V CA -0.609 61.785 62.300 0.157 0.000 0.894 74 V CB 2.059 33.960 31.823 0.130 0.000 1.004 74 V HN 1.112 nan 8.190 nan 0.000 0.424 75 L N 7.731 129.081 121.223 0.212 0.000 2.349 75 L HA 0.695 5.035 4.340 0.000 0.000 0.278 75 L C -0.890 176.060 176.870 0.133 0.000 0.996 75 L CA -0.004 54.974 54.840 0.229 0.000 0.825 75 L CB 1.610 43.776 42.059 0.178 0.000 1.243 75 L HN 0.644 nan 8.230 nan 0.000 0.412 76 I N 6.553 127.208 120.570 0.141 0.000 2.330 76 I HA 0.336 4.507 4.170 0.000 0.000 0.286 76 I C -0.423 175.726 176.117 0.053 0.000 1.025 76 I CA -0.302 61.066 61.300 0.113 0.000 1.197 76 I CB 0.846 38.961 38.000 0.191 0.000 1.358 76 I HN 0.501 nan 8.210 nan 0.000 0.467 77 L N 7.371 128.590 121.223 -0.006 0.000 2.365 77 L HA 0.594 4.935 4.340 0.000 0.000 0.267 77 L C -2.301 174.481 176.870 -0.146 0.000 1.033 77 L CA -2.029 52.733 54.840 -0.130 0.000 0.802 77 L CB 0.736 42.748 42.059 -0.078 0.000 1.267 77 L HN 0.253 nan 8.230 nan 0.000 0.457 78 P HA 0.032 nan 4.420 nan 0.000 0.272 78 P C -0.814 176.462 177.300 -0.040 0.000 1.223 78 P CA -0.422 62.501 63.100 -0.295 0.000 0.784 78 P CB 0.447 31.673 31.700 -0.789 0.000 0.923 79 E N 0.907 121.089 120.200 -0.031 0.000 2.502 79 E HA 0.129 4.479 4.350 0.000 0.000 0.261 79 E C 1.088 177.722 176.600 0.057 0.000 0.974 79 E CA 1.172 57.588 56.400 0.026 0.000 0.936 79 E CB -0.436 29.274 29.700 0.016 0.000 0.926 79 E HN 0.726 nan 8.360 nan 0.000 0.459 80 G N 3.733 112.564 108.800 0.053 0.000 2.308 80 G HA2 -0.280 3.680 3.960 0.000 0.000 0.221 80 G HA3 -0.280 3.680 3.960 0.000 0.000 0.221 80 G C -0.069 174.806 174.900 -0.042 0.000 1.032 80 G CA -0.039 45.049 45.100 -0.020 0.000 0.623 80 G HN 0.484 nan 8.290 nan 0.000 0.506 81 F N 2.251 122.155 119.950 -0.076 0.000 2.429 81 F HA 0.676 5.203 4.527 0.001 0.000 0.348 81 F C 0.937 176.716 175.800 -0.036 0.000 1.109 81 F CA 0.119 58.099 58.000 -0.034 0.000 1.232 81 F CB 0.944 39.937 39.000 -0.012 0.000 1.157 81 F HN 0.218 nan 8.300 nan 0.000 0.564 82 E N 0.896 121.155 120.200 0.098 0.000 2.449 82 E HA 0.358 4.708 4.350 0.000 0.000 0.278 82 E C -1.711 174.878 176.600 -0.018 0.000 0.992 82 E CA -1.376 55.046 56.400 0.036 0.000 0.807 82 E CB 2.373 32.080 29.700 0.012 0.000 1.350 82 E HN 0.361 nan 8.360 nan 0.000 0.462 83 L N 1.653 122.862 121.223 -0.023 0.000 2.490 83 L HA 0.296 4.637 4.340 0.000 0.000 0.274 83 L C -0.445 176.393 176.870 -0.053 0.000 1.201 83 L CA 0.343 55.149 54.840 -0.057 0.000 0.869 83 L CB 0.394 42.451 42.059 -0.003 0.000 1.123 83 L HN 0.601 nan 8.230 nan 0.000 0.484 84 A N 7.856 130.624 122.820 -0.087 0.000 2.454 84 A HA 0.447 4.768 4.320 0.000 0.000 0.260 84 A C -2.202 175.363 177.584 -0.033 0.000 1.106 84 A CA -1.091 50.906 52.037 -0.067 0.000 0.780 84 A CB -0.885 18.061 19.000 -0.090 0.000 1.044 84 A HN 0.703 nan 8.150 nan 0.000 0.498 85 P HA 0.110 nan 4.420 nan 0.000 0.269 85 P C -2.225 175.069 177.300 -0.011 0.000 1.209 85 P CA -1.151 61.943 63.100 -0.009 0.000 0.776 85 P CB 0.326 32.022 31.700 -0.007 0.000 0.876 86 P HA -0.229 nan 4.420 nan 0.000 0.216 86 P C 1.199 178.493 177.300 -0.010 0.000 1.154 86 P CA 1.776 64.869 63.100 -0.012 0.000 0.865 86 P CB -0.261 31.433 31.700 -0.011 0.000 0.789 87 D N -1.493 118.904 120.400 -0.006 0.000 2.310 87 D HA -0.157 4.483 4.640 0.000 0.000 0.212 87 D C 1.451 177.748 176.300 -0.005 0.000 0.965 87 D CA 0.806 54.804 54.000 -0.004 0.000 0.879 87 D CB -0.305 40.494 40.800 -0.002 0.000 0.921 87 D HN 0.163 nan 8.370 nan 0.000 0.510 88 R N 0.416 120.911 120.500 -0.008 0.000 2.308 88 R HA 0.192 4.533 4.340 0.000 0.000 0.202 88 R C 0.172 176.466 176.300 -0.010 0.000 0.898 88 R CA -0.050 56.045 56.100 -0.008 0.000 1.046 88 R CB 0.677 30.970 30.300 -0.012 0.000 1.026 88 R HN 0.095 nan 8.270 nan 0.000 0.512 89 V N 5.697 125.603 119.914 -0.013 0.000 2.368 89 V HA 0.175 4.295 4.120 0.000 0.000 0.266 89 V C -1.886 174.204 176.094 -0.007 0.000 1.045 89 V CA -1.695 60.596 62.300 -0.014 0.000 0.899 89 V CB 1.187 32.998 31.823 -0.019 0.000 1.006 89 V HN 0.030 nan 8.190 nan 0.000 0.470 90 P HA 0.092 nan 4.420 nan 0.000 0.269 90 P C 0.785 178.085 177.300 0.000 0.000 1.209 90 P CA 0.029 63.130 63.100 0.001 0.000 0.776 90 P CB 1.188 32.891 31.700 0.006 0.000 0.876 91 A N 2.889 125.710 122.820 0.001 0.000 1.903 91 A HA -0.272 4.048 4.320 0.000 0.000 0.219 91 A C 2.242 179.828 177.584 0.003 0.000 1.191 91 A CA 2.274 54.311 52.037 0.001 0.000 0.638 91 A CB -1.498 17.503 19.000 0.002 0.000 0.823 91 A HN 0.720 nan 8.150 nan 0.000 0.451 92 E N -0.498 119.705 120.200 0.005 0.000 2.160 92 E HA -0.183 4.167 4.350 0.000 0.000 0.195 92 E C 1.830 178.436 176.600 0.009 0.000 0.991 92 E CA 1.384 57.789 56.400 0.008 0.000 0.810 92 E CB -0.199 29.506 29.700 0.009 0.000 0.742 92 E HN 0.729 nan 8.360 nan 0.000 0.466 93 I N 0.342 120.917 120.570 0.007 0.000 2.480 93 I HA -0.182 3.988 4.170 0.000 0.000 0.251 93 I C 2.340 178.462 176.117 0.009 0.000 1.124 93 I CA 0.684 61.989 61.300 0.008 0.000 1.444 93 I CB -0.145 37.855 38.000 0.001 0.000 1.098 93 I HN 0.013 nan 8.210 nan 0.000 0.428 94 K N 0.550 120.952 120.400 0.002 0.000 2.103 94 K HA -0.234 4.086 4.320 0.000 0.000 0.207 94 K C 2.090 178.692 176.600 0.004 0.000 1.048 94 K CA 1.215 57.500 56.287 -0.003 0.000 0.930 94 K CB -0.167 32.325 32.500 -0.013 0.000 0.716 94 K HN 0.233 nan 8.250 nan 0.000 0.444 95 E N 1.788 121.993 120.200 0.009 0.000 2.110 95 E HA -0.186 4.164 4.350 0.000 0.000 0.193 95 E C 1.544 178.161 176.600 0.028 0.000 0.988 95 E CA 1.428 57.837 56.400 0.015 0.000 0.804 95 E CB 0.179 29.886 29.700 0.012 0.000 0.745 95 E HN 0.242 nan 8.360 nan 0.000 0.458 96 K N -0.056 120.362 120.400 0.030 0.000 2.103 96 K HA -0.046 4.275 4.320 0.000 0.000 0.204 96 K C 2.229 178.871 176.600 0.070 0.000 1.052 96 K CA 1.041 57.354 56.287 0.044 0.000 0.945 96 K CB 0.090 32.611 32.500 0.035 0.000 0.722 96 K HN -0.009 nan 8.250 nan 0.000 0.443 97 V N 0.658 120.611 119.914 0.064 0.000 2.427 97 V HA -0.112 4.008 4.120 0.000 0.000 0.248 97 V C 1.340 177.480 176.094 0.078 0.000 1.051 97 V CA 1.486 63.839 62.300 0.089 0.000 1.048 97 V CB -1.048 30.821 31.823 0.076 0.000 0.666 97 V HN 0.684 nan 8.190 nan 0.000 0.456 98 G N 0.123 108.957 108.800 0.057 0.000 2.593 98 G HA2 -0.349 3.611 3.960 0.000 0.000 0.237 98 G HA3 -0.349 3.611 3.960 0.000 0.000 0.237 98 G C 0.109 175.006 174.900 -0.005 0.000 1.312 98 G CA 0.233 45.383 45.100 0.084 0.000 0.896 98 G HN 0.480 nan 8.290 nan 0.000 0.574 99 N N 0.447 119.180 118.700 0.054 0.000 3.259 99 N HA 0.340 5.080 4.740 0.000 0.000 0.308 99 N C 0.033 175.448 175.510 -0.159 0.000 1.334 99 N CA -0.237 52.793 53.050 -0.032 0.000 1.202 99 N CB -0.441 38.123 38.487 0.128 0.000 1.485 99 N HN 0.420 nan 8.380 nan 0.000 0.549 100 L N 1.856 122.843 121.223 -0.394 0.000 2.334 100 L HA 0.356 4.696 4.340 0.000 0.000 0.276 100 L C -1.020 175.440 176.870 -0.683 0.000 1.014 100 L CA -0.995 53.517 54.840 -0.547 0.000 0.815 100 L CB 1.337 42.927 42.059 -0.783 0.000 1.268 100 L HN 0.221 nan 8.230 nan 0.000 0.428 101 Y N 1.874 121.914 120.300 -0.434 0.000 2.842 101 Y HA 0.348 4.898 4.550 0.000 0.000 0.334 101 Y C -0.496 175.256 175.900 -0.247 0.000 1.019 101 Y CA -0.893 57.046 58.100 -0.268 0.000 1.258 101 Y CB 0.023 38.391 38.460 -0.153 0.000 1.106 101 Y HN 0.287 nan 8.280 nan 0.000 0.545 102 Y N 1.685 122.001 120.300 0.027 0.000 2.511 102 Y HA 0.243 4.794 4.550 0.000 0.000 0.332 102 Y C 0.539 176.468 175.900 0.049 0.000 1.177 102 Y CA -0.245 57.872 58.100 0.028 0.000 1.422 102 Y CB 0.549 39.008 38.460 -0.002 0.000 1.271 102 Y HN 0.423 nan 8.280 nan 0.000 0.550 103 Q N 4.837 124.764 119.800 0.212 0.000 2.423 103 Q HA 0.409 4.749 4.340 0.000 0.000 0.278 103 Q C -2.711 173.370 176.000 0.135 0.000 1.097 103 Q CA -2.492 53.392 55.803 0.136 0.000 0.809 103 Q CB 2.602 31.390 28.738 0.083 0.000 1.391 103 Q HN 0.348 nan 8.270 nan 0.000 0.428 104 P HA -0.067 nan 4.420 nan 0.000 0.275 104 P C -0.256 177.133 177.300 0.148 0.000 1.228 104 P CA 0.002 63.179 63.100 0.128 0.000 0.786 104 P CB 0.790 32.549 31.700 0.099 0.000 0.927 105 Y N 2.348 122.686 120.300 0.064 0.000 2.207 105 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 105 Y C 1.165 177.100 175.900 0.059 0.000 1.156 105 Y CA 2.179 60.318 58.100 0.065 0.000 1.182 105 Y CB 0.219 38.718 38.460 0.066 0.000 0.979 105 Y HN 0.573 nan 8.280 nan 0.000 0.521 106 S N -3.377 112.430 115.700 0.178 0.000 2.587 106 S HA 0.335 4.805 4.470 0.000 0.000 0.269 106 S C -2.463 172.193 174.600 0.093 0.000 1.154 106 S CA -1.059 57.200 58.200 0.098 0.000 0.824 106 S CB 1.647 64.933 63.200 0.142 0.000 1.118 106 S HN -0.211 nan 8.310 nan 0.000 0.462 107 P HA -0.005 nan 4.420 nan 0.000 0.221 107 P C 0.386 177.720 177.300 0.057 0.000 1.145 107 P CA 1.237 64.368 63.100 0.052 0.000 0.795 107 P CB 0.012 31.733 31.700 0.036 0.000 0.775 108 E N -1.467 118.774 120.200 0.068 0.000 2.474 108 E HA 0.048 4.398 4.350 0.000 0.000 0.195 108 E C 0.380 177.025 176.600 0.075 0.000 1.039 108 E CA 0.342 56.781 56.400 0.064 0.000 0.881 108 E CB -0.091 29.645 29.700 0.061 0.000 0.970 108 E HN 0.356 nan 8.360 nan 0.000 0.486 109 Q N 0.049 119.909 119.800 0.100 0.000 2.928 109 Q HA 0.256 4.596 4.340 0.000 0.000 0.353 109 Q C 0.143 176.208 176.000 0.109 0.000 0.870 109 Q CA -0.106 55.761 55.803 0.106 0.000 0.963 109 Q CB 0.821 29.646 28.738 0.145 0.000 1.419 109 Q HN 0.007 nan 8.270 nan 0.000 0.396 110 K N 0.709 121.158 120.400 0.081 0.000 2.442 110 K HA -0.086 4.234 4.320 0.000 0.000 0.198 110 K C 1.245 177.889 176.600 0.074 0.000 1.042 110 K CA 0.803 57.135 56.287 0.075 0.000 0.958 110 K CB 0.160 32.692 32.500 0.053 0.000 0.766 110 K HN 0.411 nan 8.250 nan 0.000 0.474 111 N N 0.810 119.555 118.700 0.075 0.000 2.398 111 N HA -0.036 4.705 4.740 0.000 0.000 0.188 111 N C 0.174 175.724 175.510 0.067 0.000 1.122 111 N CA 0.306 53.402 53.050 0.077 0.000 0.866 111 N CB 0.268 38.799 38.487 0.073 0.000 0.970 111 N HN 0.120 nan 8.380 nan 0.000 0.462 112 I N 1.675 122.295 120.570 0.084 0.000 2.382 112 I HA 0.328 4.498 4.170 0.000 0.000 0.286 112 I C -0.554 175.652 176.117 0.148 0.000 1.002 112 I CA -0.685 60.671 61.300 0.094 0.000 1.135 112 I CB 1.586 39.616 38.000 0.051 0.000 1.288 112 I HN -0.176 nan 8.210 nan 0.000 0.448 113 L N 7.179 128.480 121.223 0.130 0.000 2.334 113 L HA 0.765 5.105 4.340 0.000 0.000 0.273 113 L C -0.237 176.756 176.870 0.204 0.000 1.013 113 L CA -0.998 53.931 54.840 0.148 0.000 0.816 113 L CB 1.992 44.084 42.059 0.055 0.000 1.278 113 L HN 0.388 nan 8.230 nan 0.000 0.431 114 V N 0.688 120.742 119.914 0.233 0.000 3.102 114 V HA 0.882 5.002 4.120 0.000 0.000 0.312 114 V C -0.927 175.312 176.094 0.243 0.000 1.135 114 V CA -0.753 61.685 62.300 0.231 0.000 1.022 114 V CB 2.286 34.223 31.823 0.190 0.000 1.056 114 V HN 0.525 nan 8.190 nan 0.000 0.436 115 V N 0.692 120.719 119.914 0.190 0.000 3.147 115 V HA 0.956 5.076 4.120 0.000 0.000 0.299 115 V C 0.044 176.167 176.094 0.049 0.000 1.302 115 V CA 0.784 63.139 62.300 0.093 0.000 1.015 115 V CB 1.743 33.603 31.823 0.062 0.000 1.086 115 V HN 2.612 nan 8.190 nan 0.000 0.437 116 G N 4.903 113.695 108.800 -0.012 0.000 2.515 116 G HA2 0.111 4.071 3.960 0.000 0.000 0.686 116 G HA3 0.111 4.071 3.960 0.000 0.000 0.686 116 G C -3.193 171.707 174.900 -0.001 0.000 1.274 116 G CA -0.278 44.824 45.100 0.004 0.000 0.874 116 G HN 0.861 nan 8.290 nan 0.000 0.631 117 P HA 0.589 nan 4.420 nan 0.000 0.279 117 P C -0.020 177.297 177.300 0.028 0.000 1.239 117 P CA -0.106 63.032 63.100 0.063 0.000 0.789 117 P CB 1.555 33.348 31.700 0.155 0.000 0.933 118 V N -0.748 119.201 119.914 0.057 0.000 3.114 118 V HA 0.572 4.692 4.120 0.000 0.000 0.308 118 V C -2.992 173.226 176.094 0.206 0.000 1.168 118 V CA -3.271 59.091 62.300 0.102 0.000 1.015 118 V CB 1.430 33.238 31.823 -0.025 0.000 1.050 118 V HN 0.228 nan 8.190 nan 0.000 0.433 119 P HA 0.183 nan 4.420 nan 0.000 0.263 119 P C 1.038 178.484 177.300 0.243 0.000 1.195 119 P CA 0.820 64.048 63.100 0.213 0.000 0.762 119 P CB 0.824 32.617 31.700 0.155 0.000 0.799 120 G N 3.785 112.714 108.800 0.216 0.000 2.422 120 G HA2 -0.225 3.736 3.960 0.000 0.000 0.218 120 G HA3 -0.225 3.736 3.960 0.000 0.000 0.218 120 G C 1.244 176.320 174.900 0.294 0.000 1.140 120 G CA 0.373 45.665 45.100 0.319 0.000 0.775 120 G HN 0.427 nan 8.290 nan 0.000 0.545 121 K N 0.099 120.608 120.400 0.181 0.000 2.044 121 K HA -0.130 4.191 4.320 0.000 0.000 0.210 121 K C 2.339 178.912 176.600 -0.046 0.000 1.049 121 K CA 1.559 57.876 56.287 0.051 0.000 0.927 121 K CB -0.101 32.412 32.500 0.022 0.000 0.713 121 K HN 0.284 nan 8.250 nan 0.000 0.443 122 K N -0.382 119.931 120.400 -0.144 0.000 2.308 122 K HA -0.007 4.313 4.320 0.000 0.000 0.197 122 K C 0.222 176.507 176.600 -0.526 0.000 1.049 122 K CA 0.477 56.516 56.287 -0.414 0.000 0.991 122 K CB 0.493 32.575 32.500 -0.697 0.000 0.836 122 K HN 0.074 nan 8.250 nan 0.000 0.500 123 Y N 0.588 120.941 120.300 0.089 0.000 2.736 123 Y HA 0.154 4.704 4.550 0.000 0.000 0.293 123 Y C 1.255 177.232 175.900 0.129 0.000 1.062 123 Y CA -0.483 57.674 58.100 0.094 0.000 1.247 123 Y CB 0.612 39.121 38.460 0.083 0.000 1.200 123 Y HN 0.066 nan 8.280 nan 0.000 0.552 124 S N -1.134 114.700 115.700 0.223 0.000 2.507 124 S HA -0.080 4.390 4.470 0.000 0.000 0.235 124 S C 0.566 175.277 174.600 0.184 0.000 0.988 124 S CA 0.386 58.728 58.200 0.238 0.000 0.944 124 S CB 0.146 63.457 63.200 0.185 0.000 0.762 124 S HN 0.569 nan 8.310 nan 0.000 0.526 125 E N -0.008 120.289 120.200 0.162 0.000 2.272 125 E HA 0.640 4.990 4.350 0.000 0.000 0.269 125 E C -1.287 175.417 176.600 0.174 0.000 0.877 125 E CA -0.713 55.764 56.400 0.129 0.000 0.755 125 E CB 1.335 31.080 29.700 0.076 0.000 1.192 125 E HN 0.290 nan 8.360 nan 0.000 0.422 126 M N 2.374 122.064 119.600 0.150 0.000 2.593 126 M HA 0.487 4.967 4.480 0.000 0.000 0.290 126 M C -1.347 175.019 176.300 0.110 0.000 1.244 126 M CA -1.184 54.227 55.300 0.185 0.000 0.857 126 M CB 2.511 35.254 32.600 0.238 0.000 1.738 126 M HN 0.255 nan 8.290 nan 0.000 0.461 127 V N 1.986 121.981 119.914 0.136 0.000 2.540 127 V HA 0.574 4.695 4.120 0.000 0.000 0.302 127 V C -0.843 175.277 176.094 0.042 0.000 1.035 127 V CA -0.764 61.569 62.300 0.054 0.000 0.873 127 V CB 2.098 33.951 31.823 0.049 0.000 0.992 127 V HN 0.629 nan 8.190 nan 0.000 0.428 128 V N 6.535 126.357 119.914 -0.152 0.000 2.409 128 V HA 0.445 4.565 4.120 0.000 0.000 0.291 128 V C -2.361 173.541 176.094 -0.320 0.000 1.020 128 V CA -1.906 60.145 62.300 -0.414 0.000 0.848 128 V CB 2.052 33.485 31.823 -0.650 0.000 0.990 128 V HN 0.737 nan 8.190 nan 0.000 0.430 129 P HA 0.451 nan 4.420 nan 0.000 0.287 129 P C -0.819 176.287 177.300 -0.323 0.000 1.307 129 P CA -0.002 62.960 63.100 -0.229 0.000 0.777 129 P CB 1.116 32.751 31.700 -0.108 0.000 0.883 130 I N 4.050 124.300 120.570 -0.532 0.000 2.530 130 I HA 0.357 4.527 4.170 0.000 0.000 0.297 130 I C 0.022 175.866 176.117 -0.455 0.000 1.011 130 I CA -1.246 59.700 61.300 -0.590 0.000 1.107 130 I CB 2.200 39.626 38.000 -0.958 0.000 1.285 130 I HN 0.170 nan 8.210 nan 0.000 0.436 131 L N 5.950 127.068 121.223 -0.175 0.000 2.287 131 L HA 0.457 4.798 4.340 0.000 0.000 0.287 131 L C 0.278 177.128 176.870 -0.033 0.000 1.022 131 L CA 0.026 54.832 54.840 -0.057 0.000 0.814 131 L CB 1.382 43.406 42.059 -0.059 0.000 1.217 131 L HN 0.721 nan 8.230 nan 0.000 0.420 132 S N 6.384 122.096 115.700 0.020 0.000 2.592 132 S HA 0.634 5.105 4.470 0.000 0.000 0.271 132 S C -2.401 171.942 174.600 -0.429 0.000 1.326 132 S CA -0.884 57.099 58.200 -0.363 0.000 1.024 132 S CB 0.644 63.755 63.200 -0.149 0.000 0.921 132 S HN 0.626 nan 8.310 nan 0.000 0.527 133 P HA 0.399 nan 4.420 nan 0.000 0.297 133 P C -1.252 175.899 177.300 -0.248 0.000 1.307 133 P CA -0.309 62.564 63.100 -0.378 0.000 0.773 133 P CB 0.528 31.986 31.700 -0.403 0.000 1.265 134 D N -0.908 119.392 120.400 -0.167 0.000 2.542 134 D HA 0.277 4.918 4.640 0.000 0.000 0.252 134 D C -2.035 174.188 176.300 -0.130 0.000 1.222 134 D CA -2.329 51.605 54.000 -0.110 0.000 0.895 134 D CB 1.345 42.114 40.800 -0.051 0.000 1.207 134 D HN -0.070 nan 8.370 nan 0.000 0.558 135 P HA -0.091 nan 4.420 nan 0.000 0.218 135 P C 1.028 178.270 177.300 -0.096 0.000 1.148 135 P CA 1.075 64.016 63.100 -0.265 0.000 0.822 135 P CB 0.324 31.586 31.700 -0.729 0.000 0.784 136 A N -0.632 122.180 122.820 -0.012 0.000 2.070 136 A HA -0.158 4.162 4.320 0.000 0.000 0.220 136 A C 1.882 179.472 177.584 0.009 0.000 1.159 136 A CA 1.544 53.605 52.037 0.039 0.000 0.656 136 A CB -0.677 18.369 19.000 0.076 0.000 0.800 136 A HN 0.222 nan 8.150 nan 0.000 0.453 137 K N -1.766 118.625 120.400 -0.015 0.000 2.425 137 K HA 0.117 4.437 4.320 0.000 0.000 0.201 137 K C -0.121 176.463 176.600 -0.026 0.000 1.128 137 K CA -0.125 56.153 56.287 -0.016 0.000 1.000 137 K CB 0.497 32.987 32.500 -0.017 0.000 0.961 137 K HN 0.252 nan 8.250 nan 0.000 0.555 138 N N 1.490 120.164 118.700 -0.043 0.000 2.483 138 N HA 0.105 4.846 4.740 0.000 0.000 0.267 138 N C -0.122 175.364 175.510 -0.041 0.000 0.998 138 N CA -0.104 52.920 53.050 -0.043 0.000 0.918 138 N CB 1.150 39.599 38.487 -0.064 0.000 1.215 138 N HN -0.204 nan 8.380 nan 0.000 0.500 139 K N 1.760 122.149 120.400 -0.020 0.000 2.487 139 K HA 0.156 4.476 4.320 0.000 0.000 0.192 139 K C 0.272 176.872 176.600 0.001 0.000 1.027 139 K CA 0.162 56.443 56.287 -0.010 0.000 1.054 139 K CB 0.152 32.654 32.500 0.002 0.000 0.824 139 K HN 0.488 nan 8.250 nan 0.000 0.510 140 N N 0.634 119.333 118.700 -0.001 0.000 2.336 140 N HA 0.014 4.754 4.740 0.000 0.000 0.189 140 N C -0.129 175.400 175.510 0.031 0.000 1.113 140 N CA 0.153 53.213 53.050 0.017 0.000 0.858 140 N CB 0.877 39.371 38.487 0.012 0.000 0.970 140 N HN -0.127 nan 8.380 nan 0.000 0.471 141 V N -0.377 119.544 119.914 0.011 0.000 3.049 141 V HA 0.500 4.620 4.120 0.000 0.000 0.309 141 V C -0.189 175.902 176.094 -0.005 0.000 1.148 141 V CA -0.700 61.629 62.300 0.048 0.000 0.990 141 V CB 2.330 34.129 31.823 -0.041 0.000 1.039 141 V HN -0.085 nan 8.190 nan 0.000 0.430 142 S N 0.049 115.800 115.700 0.085 0.000 2.806 142 S HA 0.638 5.108 4.470 0.000 0.000 0.306 142 S C -1.313 173.201 174.600 -0.143 0.000 1.167 142 S CA -0.508 57.616 58.200 -0.127 0.000 0.847 142 S CB 1.322 64.522 63.200 0.000 0.000 1.216 142 S HN 0.574 nan 8.310 nan 0.000 0.532 143 Y N 1.732 122.080 120.300 0.080 0.000 2.735 143 Y HA 0.439 4.989 4.550 0.000 0.000 0.354 143 Y C 0.045 175.930 175.900 -0.026 0.000 1.288 143 Y CA -0.283 57.851 58.100 0.055 0.000 1.836 143 Y CB -1.010 37.465 38.460 0.025 0.000 1.920 143 Y HN 0.153 nan 8.280 nan 0.000 0.438 144 L N 0.461 121.654 121.223 -0.050 0.000 2.299 144 L HA 0.540 4.880 4.340 0.000 0.000 0.268 144 L C 0.001 176.685 176.870 -0.310 0.000 1.012 144 L CA -1.564 53.099 54.840 -0.295 0.000 0.816 144 L CB 1.438 43.103 42.059 -0.657 0.000 1.355 144 L HN 0.076 nan 8.230 nan 0.000 0.457 145 K N 0.544 120.767 120.400 -0.295 0.000 2.262 145 K HA 0.356 4.677 4.320 0.000 0.000 0.282 145 K C -1.711 174.727 176.600 -0.270 0.000 1.066 145 K CA -0.264 55.917 56.287 -0.178 0.000 0.901 145 K CB 0.490 32.922 32.500 -0.112 0.000 1.089 145 K HN 0.309 nan 8.250 nan 0.000 0.476 146 Y N 4.591 124.844 120.300 -0.078 0.000 2.446 146 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 146 Y C -1.990 173.788 175.900 -0.203 0.000 1.055 146 Y CA -2.325 55.699 58.100 -0.126 0.000 1.101 146 Y CB 1.552 39.913 38.460 -0.165 0.000 1.221 146 Y HN 0.596 nan 8.280 nan 0.000 0.460 147 P HA 0.439 nan 4.420 nan 0.000 0.282 147 P C -0.956 176.050 177.300 -0.491 0.000 1.259 147 P CA -0.191 62.729 63.100 -0.299 0.000 0.826 147 P CB 1.982 33.483 31.700 -0.332 0.000 1.064 148 I N 1.799 122.021 120.570 -0.580 0.000 2.533 148 I HA 0.314 4.484 4.170 0.000 0.000 0.290 148 I C -0.734 175.086 176.117 -0.495 0.000 1.056 148 I CA -0.898 60.121 61.300 -0.469 0.000 1.057 148 I CB 1.763 39.620 38.000 -0.238 0.000 1.240 148 I HN 0.266 nan 8.210 nan 0.000 0.423 149 Y N 5.701 126.020 120.300 0.030 0.000 2.377 149 Y HA 0.580 5.130 4.550 0.000 0.000 0.339 149 Y C -0.534 175.455 175.900 0.147 0.000 1.011 149 Y CA -0.909 57.229 58.100 0.063 0.000 1.093 149 Y CB 1.653 40.127 38.460 0.023 0.000 1.201 149 Y HN 0.358 nan 8.280 nan 0.000 0.455 150 F N 1.205 121.227 119.950 0.120 0.000 2.565 150 F HA 0.852 5.379 4.527 0.000 0.000 0.313 150 F C -0.506 175.312 175.800 0.031 0.000 1.091 150 F CA -1.162 56.875 58.000 0.060 0.000 0.915 150 F CB 2.158 41.167 39.000 0.014 0.000 1.208 150 F HN 0.533 nan 8.300 nan 0.000 0.453 151 G N 2.507 110.751 108.800 -0.926 0.000 2.702 151 G HA2 0.536 4.496 3.960 0.000 0.000 0.295 151 G HA3 0.536 4.496 3.960 0.000 0.000 0.295 151 G C -1.145 173.167 174.900 -0.979 0.000 1.446 151 G CA -0.678 43.980 45.100 -0.737 0.000 0.983 151 G HN 1.034 nan 8.290 nan 0.000 0.520 152 G N 1.025 109.258 108.800 -0.944 0.000 2.417 152 G HA2 0.541 4.502 3.960 0.000 0.000 0.320 152 G HA3 0.541 4.502 3.960 0.000 0.000 0.320 152 G C -0.814 174.064 174.900 -0.037 0.000 1.204 152 G CA -0.364 44.508 45.100 -0.380 0.000 0.923 152 G HN 0.469 nan 8.290 nan 0.000 0.466 153 Q N 1.008 120.852 119.800 0.074 0.000 2.353 153 Q HA 0.536 4.876 4.340 0.000 0.000 0.268 153 Q C -0.687 175.264 176.000 -0.082 0.000 1.045 153 Q CA -0.514 55.308 55.803 0.031 0.000 0.811 153 Q CB 2.231 30.873 28.738 -0.159 0.000 1.305 153 Q HN 0.653 nan 8.270 nan 0.000 0.447 154 R N 0.574 120.999 120.500 -0.126 0.000 2.574 154 R HA 0.750 5.090 4.340 0.000 0.000 0.288 154 R C -0.438 175.753 176.300 -0.183 0.000 1.004 154 R CA -0.059 55.919 56.100 -0.204 0.000 0.895 154 R CB 1.961 32.080 30.300 -0.301 0.000 1.191 154 R HN 0.903 nan 8.270 nan 0.000 0.444 155 G N 1.855 110.552 108.800 -0.173 0.000 2.730 155 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 155 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 155 G C -0.922 173.980 174.900 0.002 0.000 1.343 155 G CA -1.036 44.013 45.100 -0.085 0.000 0.826 155 G HN 0.537 nan 8.290 nan 0.000 0.582 156 R N 0.241 120.746 120.500 0.008 0.000 2.543 156 R HA 0.468 4.808 4.340 0.000 0.000 0.277 156 R C 1.344 177.627 176.300 -0.028 0.000 1.074 156 R CA 0.315 56.409 56.100 -0.009 0.000 1.076 156 R CB 0.513 30.794 30.300 -0.031 0.000 0.993 156 R HN 0.964 nan 8.270 nan 0.000 0.459 157 G N 0.872 109.537 108.800 -0.223 0.000 2.651 157 G HA2 0.004 3.965 3.960 0.000 0.000 0.260 157 G HA3 0.004 3.965 3.960 0.000 0.000 0.260 157 G C 0.071 174.743 174.900 -0.380 0.000 1.216 157 G CA -0.368 44.390 45.100 -0.569 0.000 0.913 157 G HN 0.504 nan 8.290 nan 0.000 0.535 158 Q N -1.815 117.771 119.800 -0.356 0.000 2.378 158 Q HA 0.324 4.664 4.340 0.000 0.000 0.216 158 Q C 0.416 176.254 176.000 -0.269 0.000 0.892 158 Q CA 0.076 55.733 55.803 -0.243 0.000 0.931 158 Q CB 1.037 29.677 28.738 -0.162 0.000 1.086 158 Q HN 0.320 nan 8.270 nan 0.000 0.528 159 V N -0.162 119.543 119.914 -0.348 0.000 2.932 159 V HA 0.440 4.560 4.120 0.000 0.000 0.307 159 V C -1.672 174.213 176.094 -0.348 0.000 1.147 159 V CA -1.036 61.097 62.300 -0.278 0.000 0.951 159 V CB 1.358 33.087 31.823 -0.156 0.000 1.031 159 V HN 0.102 nan 8.190 nan 0.000 0.426 160 Y N 5.041 125.262 120.300 -0.131 0.000 2.408 160 Y HA 0.470 5.020 4.550 0.000 0.000 0.324 160 Y C -1.419 174.322 175.900 -0.266 0.000 1.302 160 Y CA -1.532 56.436 58.100 -0.219 0.000 1.384 160 Y CB 0.633 38.987 38.460 -0.177 0.000 1.367 160 Y HN 0.437 nan 8.280 nan 0.000 0.525 161 P HA -0.158 nan 4.420 nan 0.000 0.218 161 P C 0.427 177.653 177.300 -0.122 0.000 1.148 161 P CA 1.886 64.849 63.100 -0.229 0.000 0.822 161 P CB 0.067 31.537 31.700 -0.384 0.000 0.784 162 D N -2.171 118.176 120.400 -0.088 0.000 2.363 162 D HA 0.063 4.704 4.640 0.000 0.000 0.226 162 D C 1.457 177.740 176.300 -0.029 0.000 1.020 162 D CA 0.801 54.765 54.000 -0.060 0.000 0.892 162 D CB -0.991 39.769 40.800 -0.067 0.000 0.900 162 D HN 0.216 nan 8.370 nan 0.000 0.531 163 G N -0.183 108.608 108.800 -0.014 0.000 2.199 163 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 163 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 163 G C 0.166 175.073 174.900 0.012 0.000 0.982 163 G CA 0.138 45.230 45.100 -0.012 0.000 0.632 163 G HN 0.476 nan 8.290 nan 0.000 0.529 164 K N 1.138 121.574 120.400 0.061 0.000 2.270 164 K HA 0.409 4.729 4.320 0.000 0.000 0.276 164 K C 0.588 177.275 176.600 0.146 0.000 1.023 164 K CA -0.265 56.079 56.287 0.096 0.000 0.955 164 K CB 0.897 33.460 32.500 0.104 0.000 0.975 164 K HN 0.205 nan 8.250 nan 0.000 0.471 165 K N 1.310 121.755 120.400 0.076 0.000 2.295 165 K HA 0.029 4.349 4.320 0.000 0.000 0.270 165 K C 0.533 177.229 176.600 0.159 0.000 1.011 165 K CA -0.176 56.123 56.287 0.020 0.000 0.953 165 K CB 0.802 33.229 32.500 -0.121 0.000 0.956 165 K HN 0.717 nan 8.250 nan 0.000 0.477 166 S N 0.664 116.387 115.700 0.038 0.000 2.671 166 S HA 0.072 4.542 4.470 0.000 0.000 0.272 166 S C 0.796 175.530 174.600 0.223 0.000 1.174 166 S CA -0.597 57.674 58.200 0.118 0.000 1.004 166 S CB 0.654 63.736 63.200 -0.197 0.000 1.077 166 S HN 0.758 nan 8.310 nan 0.000 0.553 167 N N -0.086 118.738 118.700 0.207 0.000 2.383 167 N HA -0.000 4.740 4.740 0.000 0.000 0.192 167 N C -0.072 175.539 175.510 0.169 0.000 1.141 167 N CA 0.069 53.242 53.050 0.204 0.000 0.851 167 N CB -0.802 37.750 38.487 0.108 0.000 0.976 167 N HN 0.561 nan 8.380 nan 0.000 0.465 168 N N -0.066 118.701 118.700 0.112 0.000 2.671 168 N HA 0.149 4.889 4.740 0.000 0.000 0.303 168 N C -1.276 174.265 175.510 0.051 0.000 1.351 168 N CA -0.115 52.974 53.050 0.065 0.000 0.991 168 N CB 0.098 38.592 38.487 0.012 0.000 1.307 168 N HN 0.233 nan 8.380 nan 0.000 0.512 169 T N -1.388 113.232 114.554 0.110 0.000 2.661 169 T HA 0.441 4.791 4.350 0.000 0.000 0.305 169 T C -1.029 173.732 174.700 0.102 0.000 1.441 169 T CA -0.617 61.510 62.100 0.045 0.000 0.999 169 T CB 0.369 69.204 68.868 -0.055 0.000 1.650 169 T HN -0.011 nan 8.240 nan 0.000 0.489 170 I N 2.189 122.764 120.570 0.009 0.000 2.575 170 I HA 0.320 4.490 4.170 0.000 0.000 0.285 170 I C -0.840 175.224 176.117 -0.089 0.000 1.085 170 I CA -0.304 61.018 61.300 0.036 0.000 1.403 170 I CB 0.475 38.473 38.000 -0.003 0.000 1.409 170 I HN 0.507 nan 8.210 nan 0.000 0.557 171 Y N 4.758 125.064 120.300 0.010 0.000 2.352 171 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 171 Y C 0.251 176.154 175.900 0.005 0.000 0.992 171 Y CA -0.689 57.418 58.100 0.013 0.000 1.100 171 Y CB 1.204 39.680 38.460 0.026 0.000 1.192 171 Y HN 0.499 nan 8.280 nan 0.000 0.458 172 N N 1.159 119.886 118.700 0.044 0.000 2.362 172 N HA 0.612 5.352 4.740 0.000 0.000 0.299 172 N C -0.950 174.587 175.510 0.046 0.000 1.170 172 N CA -0.854 52.215 53.050 0.031 0.000 0.825 172 N CB 1.998 40.477 38.487 -0.012 0.000 1.299 172 N HN 0.660 nan 8.380 nan 0.000 0.502 173 A N 0.457 123.296 122.820 0.032 0.000 2.488 173 A HA 0.147 4.468 4.320 0.000 0.000 0.249 173 A C 1.299 178.896 177.584 0.022 0.000 1.083 173 A CA -0.153 51.903 52.037 0.030 0.000 0.768 173 A CB -0.065 18.946 19.000 0.019 0.000 1.017 173 A HN 0.742 nan 8.150 nan 0.000 0.496 174 S N 1.670 117.386 115.700 0.027 0.000 2.481 174 S HA 0.381 4.851 4.470 0.000 0.000 0.231 174 S C 0.705 175.313 174.600 0.013 0.000 0.996 174 S CA 0.726 58.937 58.200 0.020 0.000 0.942 174 S CB -0.308 62.908 63.200 0.026 0.000 0.768 174 S HN 1.963 nan 8.310 nan 0.000 0.520 175 A N 0.095 122.923 122.820 0.013 0.000 2.609 175 A HA 0.818 5.139 4.320 0.000 0.000 0.291 175 A C -0.666 176.923 177.584 0.008 0.000 1.096 175 A CA -0.514 51.528 52.037 0.009 0.000 0.684 175 A CB 0.634 19.640 19.000 0.009 0.000 1.282 175 A HN 0.843 nan 8.150 nan 0.000 0.412 176 A N -0.190 122.633 122.820 0.005 0.000 2.363 176 A HA 0.833 5.153 4.320 0.000 0.000 0.270 176 A C 0.661 178.248 177.584 0.004 0.000 1.121 176 A CA 0.593 52.632 52.037 0.004 0.000 0.800 176 A CB 0.190 19.191 19.000 0.002 0.000 1.052 176 A HN 2.684 nan 8.150 nan 0.000 0.493 177 G N 0.709 109.511 108.800 0.004 0.000 2.323 177 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 177 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 177 G C -1.223 173.679 174.900 0.002 0.000 1.278 177 G CA -0.465 44.637 45.100 0.003 0.000 0.860 177 G HN 0.837 nan 8.290 nan 0.000 0.504 178 K N 0.415 120.817 120.400 0.003 0.000 2.213 178 K HA 0.589 4.910 4.320 0.000 0.000 0.270 178 K C -0.189 176.412 176.600 0.002 0.000 1.002 178 K CA -0.744 55.544 56.287 0.001 0.000 0.868 178 K CB 0.926 33.426 32.500 0.001 0.000 1.093 178 K HN 0.381 nan 8.250 nan 0.000 0.454 179 I N 6.080 126.650 120.570 -0.001 0.000 2.483 179 I HA -0.063 4.107 4.170 0.000 0.000 0.291 179 I C 1.364 177.481 176.117 0.001 0.000 1.112 179 I CA -0.274 61.025 61.300 -0.000 0.000 1.350 179 I CB 0.798 38.793 38.000 -0.007 0.000 1.419 179 I HN 0.539 nan 8.210 nan 0.000 0.523 180 V N 3.305 123.222 119.914 0.005 0.000 3.506 180 V HA 0.513 4.633 4.120 0.000 0.000 0.263 180 V C 0.725 176.824 176.094 0.009 0.000 1.203 180 V CA 0.405 62.708 62.300 0.006 0.000 1.133 180 V CB -0.422 31.405 31.823 0.007 0.000 0.802 180 V HN 0.741 nan 8.190 nan 0.000 0.459 181 A N -0.009 122.818 122.820 0.011 0.000 2.582 181 A HA 0.789 5.109 4.320 0.000 0.000 0.297 181 A C -1.257 176.341 177.584 0.023 0.000 1.059 181 A CA -0.438 51.609 52.037 0.017 0.000 0.705 181 A CB 1.224 20.237 19.000 0.021 0.000 1.279 181 A HN 0.241 nan 8.150 nan 0.000 0.404 182 I N 2.480 123.068 120.570 0.031 0.000 2.521 182 I HA 0.280 4.451 4.170 0.000 0.000 0.277 182 I C -0.383 175.800 176.117 0.109 0.000 1.054 182 I CA -0.167 61.161 61.300 0.048 0.000 1.117 182 I CB 1.957 39.952 38.000 -0.008 0.000 1.217 182 I HN 0.605 nan 8.210 nan 0.000 0.469 183 T N 4.724 119.356 114.554 0.129 0.000 2.799 183 T HA 0.520 4.871 4.350 0.000 0.000 0.286 183 T C 0.338 175.140 174.700 0.171 0.000 0.973 183 T CA -0.439 61.735 62.100 0.124 0.000 1.035 183 T CB 1.529 70.436 68.868 0.064 0.000 0.932 183 T HN 0.584 nan 8.240 nan 0.000 0.469 184 A N 4.216 127.108 122.820 0.120 0.000 2.354 184 A HA 0.484 4.804 4.320 0.000 0.000 0.281 184 A C 1.298 178.809 177.584 -0.121 0.000 1.174 184 A CA -0.578 51.415 52.037 -0.073 0.000 0.828 184 A CB -0.123 18.840 19.000 -0.062 0.000 1.099 184 A HN 0.967 nan 8.150 nan 0.000 0.516 185 L N 2.021 123.122 121.223 -0.203 0.000 1.908 185 L HA -0.167 4.173 4.340 0.000 0.000 0.227 185 L C 2.265 179.072 176.870 -0.105 0.000 1.087 185 L CA 2.054 56.816 54.840 -0.130 0.000 0.797 185 L CB -0.714 41.256 42.059 -0.148 0.000 0.893 185 L HN 0.799 nan 8.230 nan 0.000 0.432 186 S N -2.082 113.545 115.700 -0.122 0.000 3.896 186 S HA 0.121 4.591 4.470 0.000 0.000 0.187 186 S C 0.492 175.036 174.600 -0.092 0.000 1.007 186 S CA 0.191 58.339 58.200 -0.086 0.000 1.499 186 S CB 0.545 63.704 63.200 -0.068 0.000 0.986 186 S HN 0.611 nan 8.310 nan 0.000 0.827 187 E N -0.844 119.308 120.200 -0.080 0.000 2.371 187 E HA 0.221 4.571 4.350 0.000 0.000 0.174 187 E C 0.651 177.217 176.600 -0.057 0.000 0.913 187 E CA -0.064 56.295 56.400 -0.069 0.000 1.371 187 E CB -0.144 29.528 29.700 -0.046 0.000 1.791 187 E HN 0.263 nan 8.360 nan 0.000 0.765 188 K N 2.396 122.763 120.400 -0.055 0.000 2.387 188 K HA 0.172 4.492 4.320 0.000 0.000 0.197 188 K C 1.880 178.452 176.600 -0.047 0.000 1.127 188 K CA 1.348 57.610 56.287 -0.042 0.000 0.950 188 K CB 0.461 32.942 32.500 -0.032 0.000 1.017 188 K HN 0.115 nan 8.250 nan 0.000 0.519 189 K N -1.011 119.351 120.400 -0.063 0.000 2.348 189 K HA 0.301 4.621 4.320 0.000 0.000 0.194 189 K C 0.838 177.378 176.600 -0.100 0.000 1.052 189 K CA 0.332 56.579 56.287 -0.067 0.000 1.004 189 K CB 0.023 32.486 32.500 -0.062 0.000 0.873 189 K HN 0.114 nan 8.250 nan 0.000 0.523 190 G N 0.969 109.684 108.800 -0.141 0.000 2.749 190 G HA2 0.072 4.032 3.960 0.000 0.000 0.242 190 G HA3 0.072 4.032 3.960 0.000 0.000 0.242 190 G C 0.376 175.098 174.900 -0.297 0.000 1.364 190 G CA 0.015 44.980 45.100 -0.226 0.000 0.888 190 G HN 1.076 nan 8.290 nan 0.000 0.566 191 G N -3.137 105.392 108.800 -0.451 0.000 2.710 191 G HA2 0.466 4.426 3.960 0.000 0.000 0.668 191 G HA3 0.466 4.426 3.960 0.000 0.000 0.668 191 G C -0.509 173.963 174.900 -0.713 0.000 1.320 191 G CA 0.221 45.083 45.100 -0.398 0.000 0.860 191 G HN 1.894 nan 8.290 nan 0.000 0.538 192 F N -0.484 119.424 119.950 -0.069 0.000 2.664 192 F HA 0.711 5.239 4.527 0.001 0.000 0.317 192 F C 0.142 175.917 175.800 -0.042 0.000 1.108 192 F CA -0.812 57.160 58.000 -0.046 0.000 0.957 192 F CB 2.220 41.196 39.000 -0.040 0.000 1.365 192 F HN 0.517 nan 8.300 nan 0.000 0.475 193 E N 1.076 121.391 120.200 0.193 0.000 2.216 193 E HA 0.547 4.897 4.350 0.000 0.000 0.260 193 E C -1.614 175.043 176.600 0.096 0.000 0.880 193 E CA -0.653 55.808 56.400 0.103 0.000 0.765 193 E CB 2.636 32.372 29.700 0.061 0.000 1.174 193 E HN 0.260 nan 8.360 nan 0.000 0.417 194 V N 2.818 122.774 119.914 0.069 0.000 2.347 194 V HA 0.212 4.332 4.120 0.000 0.000 0.280 194 V C -0.143 175.971 176.094 0.034 0.000 1.021 194 V CA -0.559 61.766 62.300 0.042 0.000 0.847 194 V CB 1.479 33.317 31.823 0.026 0.000 0.990 194 V HN 0.582 nan 8.190 nan 0.000 0.444 195 S N 6.411 122.127 115.700 0.027 0.000 2.452 195 S HA 0.623 5.093 4.470 0.000 0.000 0.284 195 S C -0.227 174.383 174.600 0.016 0.000 1.171 195 S CA -0.282 57.931 58.200 0.022 0.000 1.064 195 S CB 0.536 63.748 63.200 0.020 0.000 0.967 195 S HN 0.535 nan 8.310 nan 0.000 0.484 196 I N 2.660 123.239 120.570 0.016 0.000 2.389 196 I HA 0.283 4.453 4.170 0.000 0.000 0.288 196 I C 0.265 176.388 176.117 0.010 0.000 0.999 196 I CA -0.382 60.925 61.300 0.012 0.000 1.129 196 I CB 1.510 39.518 38.000 0.013 0.000 1.288 196 I HN 0.559 nan 8.210 nan 0.000 0.444 197 E N 7.584 127.788 120.200 0.008 0.000 2.089 197 E HA 0.227 4.577 4.350 0.000 0.000 0.284 197 E C -0.546 176.058 176.600 0.005 0.000 1.023 197 E CA -0.564 55.840 56.400 0.007 0.000 0.819 197 E CB 0.775 30.478 29.700 0.006 0.000 1.076 197 E HN 0.436 nan 8.360 nan 0.000 0.396 198 K N 2.105 122.508 120.400 0.006 0.000 2.187 198 K HA 0.132 4.452 4.320 0.000 0.000 0.247 198 K C 1.085 177.687 176.600 0.004 0.000 1.019 198 K CA 0.252 56.542 56.287 0.005 0.000 0.893 198 K CB 0.551 33.053 32.500 0.005 0.000 1.025 198 K HN 0.602 nan 8.250 nan 0.000 0.500 199 A N 1.665 124.487 122.820 0.003 0.000 2.024 199 A HA -0.211 4.109 4.320 0.000 0.000 0.220 199 A C 1.512 179.097 177.584 0.002 0.000 1.164 199 A CA 2.141 54.179 52.037 0.002 0.000 0.643 199 A CB -0.812 18.189 19.000 0.002 0.000 0.806 199 A HN 0.876 nan 8.150 nan 0.000 0.451 200 N N -2.004 116.698 118.700 0.003 0.000 2.398 200 N HA 0.303 5.043 4.740 0.000 0.000 0.188 200 N C 1.019 176.531 175.510 0.003 0.000 1.122 200 N CA 1.307 54.358 53.050 0.002 0.000 0.866 200 N CB 0.016 38.504 38.487 0.002 0.000 0.970 200 N HN 0.685 nan 8.380 nan 0.000 0.462 201 G N -0.785 108.017 108.800 0.003 0.000 2.213 201 G HA2 -0.271 3.690 3.960 0.000 0.000 0.226 201 G HA3 -0.271 3.690 3.960 0.000 0.000 0.226 201 G C -0.415 174.487 174.900 0.004 0.000 0.992 201 G CA -0.097 45.005 45.100 0.004 0.000 0.632 201 G HN 0.451 nan 8.290 nan 0.000 0.511 202 E N 0.249 120.452 120.200 0.005 0.000 2.373 202 E HA 0.434 4.784 4.350 0.000 0.000 0.267 202 E C -0.182 176.422 176.600 0.007 0.000 1.032 202 E CA -0.149 56.254 56.400 0.005 0.000 0.889 202 E CB 1.921 31.624 29.700 0.005 0.000 0.984 202 E HN 0.126 nan 8.360 nan 0.000 0.425 203 V N 4.123 124.041 119.914 0.008 0.000 2.357 203 V HA 0.198 4.318 4.120 0.000 0.000 0.284 203 V C 0.029 176.130 176.094 0.012 0.000 1.018 203 V CA -0.709 61.597 62.300 0.010 0.000 0.841 203 V CB 1.229 33.058 31.823 0.010 0.000 0.991 203 V HN 0.470 nan 8.190 nan 0.000 0.437 204 V N 3.737 123.659 119.914 0.014 0.000 2.630 204 V HA 0.797 4.917 4.120 0.000 0.000 0.305 204 V C -0.361 175.746 176.094 0.021 0.000 1.046 204 V CA -0.674 61.636 62.300 0.017 0.000 0.934 204 V CB 1.847 33.680 31.823 0.017 0.000 1.003 204 V HN 0.453 nan 8.190 nan 0.000 0.451 205 V N 2.893 122.822 119.914 0.025 0.000 2.378 205 V HA 0.460 4.580 4.120 0.000 0.000 0.288 205 V C -0.842 175.276 176.094 0.040 0.000 1.016 205 V CA -0.278 62.040 62.300 0.030 0.000 0.840 205 V CB 1.194 33.033 31.823 0.027 0.000 0.994 205 V HN 0.965 nan 8.190 nan 0.000 0.431 206 D N 4.124 124.553 120.400 0.048 0.000 2.274 206 D HA 0.373 5.013 4.640 0.000 0.000 0.239 206 D C -0.033 176.309 176.300 0.071 0.000 1.104 206 D CA -0.254 53.786 54.000 0.067 0.000 0.840 206 D CB 1.458 42.304 40.800 0.076 0.000 1.100 206 D HN 0.418 nan 8.370 nan 0.000 0.477 207 K N 2.237 122.681 120.400 0.074 0.000 2.201 207 K HA 0.518 4.838 4.320 0.000 0.000 0.278 207 K C -0.136 176.472 176.600 0.013 0.000 1.027 207 K CA -0.463 55.852 56.287 0.048 0.000 0.909 207 K CB 1.569 34.091 32.500 0.038 0.000 1.062 207 K HN 0.337 nan 8.250 nan 0.000 0.465 208 I N 5.528 126.068 120.570 -0.050 0.000 2.418 208 I HA 0.269 4.439 4.170 0.000 0.000 0.287 208 I C -2.037 173.939 176.117 -0.236 0.000 1.008 208 I CA -2.522 58.620 61.300 -0.264 0.000 1.104 208 I CB 1.952 39.882 38.000 -0.116 0.000 1.264 208 I HN 0.423 nan 8.210 nan 0.000 0.438 209 P HA 0.154 nan 4.420 nan 0.000 0.274 209 P C -0.481 176.735 177.300 -0.140 0.000 1.246 209 P CA -0.341 62.639 63.100 -0.200 0.000 0.795 209 P CB 0.890 32.497 31.700 -0.154 0.000 1.006 210 A N 0.303 123.069 122.820 -0.090 0.000 2.445 210 A HA 0.511 4.831 4.320 0.000 0.000 0.242 210 A C 1.211 178.789 177.584 -0.011 0.000 1.075 210 A CA 0.905 52.908 52.037 -0.056 0.000 0.777 210 A CB -0.983 17.977 19.000 -0.067 0.000 1.013 210 A HN 0.852 nan 8.150 nan 0.000 0.493 211 G N 1.210 110.026 108.800 0.027 0.000 2.906 211 G HA2 -0.083 3.877 3.960 0.000 0.000 0.196 211 G HA3 -0.083 3.877 3.960 0.000 0.000 0.196 211 G C -2.365 172.573 174.900 0.064 0.000 2.215 211 G CA -0.008 45.119 45.100 0.044 0.000 1.518 211 G HN 0.889 nan 8.290 nan 0.000 0.495 212 P HA 0.385 nan 4.420 nan 0.000 0.272 212 P C -1.212 176.138 177.300 0.083 0.000 1.223 212 P CA 0.251 63.399 63.100 0.079 0.000 0.784 212 P CB 0.921 32.684 31.700 0.104 0.000 0.923 213 D N 1.383 121.818 120.400 0.058 0.000 2.163 213 D HA 0.322 4.962 4.640 0.000 0.000 0.248 213 D C 0.470 176.748 176.300 -0.037 0.000 1.035 213 D CA -0.405 53.613 54.000 0.029 0.000 0.872 213 D CB 1.376 42.191 40.800 0.025 0.000 1.183 213 D HN 0.241 nan 8.370 nan 0.000 0.445 214 L N 1.624 122.757 121.223 -0.150 0.000 2.439 214 L HA 0.250 4.590 4.340 0.000 0.000 0.269 214 L C 1.519 178.317 176.870 -0.119 0.000 1.179 214 L CA -0.127 54.590 54.840 -0.204 0.000 0.828 214 L CB 0.575 42.376 42.059 -0.429 0.000 1.106 214 L HN 0.461 nan 8.230 nan 0.000 0.467 215 I N 0.057 120.576 120.570 -0.085 0.000 4.225 215 I HA 0.226 4.396 4.170 0.000 0.000 0.327 215 I C 0.011 176.096 176.117 -0.054 0.000 1.422 215 I CA -0.429 60.839 61.300 -0.054 0.000 1.150 215 I CB 0.705 38.690 38.000 -0.026 0.000 1.192 215 I HN 0.310 nan 8.210 nan 0.000 0.440 216 V N -0.919 118.949 119.914 -0.076 0.000 3.103 216 V HA 0.708 4.828 4.120 0.000 0.000 0.318 216 V C -0.488 175.560 176.094 -0.076 0.000 1.114 216 V CA -0.699 61.563 62.300 -0.062 0.000 1.020 216 V CB 1.865 33.657 31.823 -0.051 0.000 1.085 216 V HN 0.238 nan 8.190 nan 0.000 0.446 217 K N -0.157 120.212 120.400 -0.053 0.000 2.480 217 K HA 0.445 4.765 4.320 0.000 0.000 0.258 217 K C -0.988 175.593 176.600 -0.033 0.000 0.990 217 K CA -0.743 55.515 56.287 -0.049 0.000 0.857 217 K CB 2.573 35.051 32.500 -0.036 0.000 1.384 217 K HN 0.914 nan 8.250 nan 0.000 0.446 218 E N 0.156 120.340 120.200 -0.026 0.000 2.414 218 E HA 0.048 4.398 4.350 0.000 0.000 0.263 218 E C 0.549 177.143 176.600 -0.010 0.000 1.000 218 E CA 1.400 57.792 56.400 -0.014 0.000 0.914 218 E CB 0.271 29.967 29.700 -0.007 0.000 0.948 218 E HN 0.752 nan 8.360 nan 0.000 0.444 219 G N 3.323 112.119 108.800 -0.007 0.000 2.241 219 G HA2 -0.349 3.611 3.960 0.000 0.000 0.244 219 G HA3 -0.349 3.611 3.960 0.000 0.000 0.244 219 G C 0.278 175.174 174.900 -0.006 0.000 0.998 219 G CA 0.430 45.527 45.100 -0.005 0.000 0.621 219 G HN 0.619 nan 8.290 nan 0.000 0.519 220 Q N 1.315 121.109 119.800 -0.009 0.000 2.314 220 Q HA 0.524 4.865 4.340 0.000 0.000 0.258 220 Q C -0.240 175.756 176.000 -0.007 0.000 0.954 220 Q CA 0.302 56.099 55.803 -0.010 0.000 0.890 220 Q CB 0.457 29.186 28.738 -0.015 0.000 1.210 220 Q HN 0.220 nan 8.270 nan 0.000 0.410 221 T N 3.579 118.130 114.554 -0.005 0.000 2.845 221 T HA 0.458 4.809 4.350 0.000 0.000 0.288 221 T C -0.566 174.132 174.700 -0.003 0.000 0.980 221 T CA -0.564 61.535 62.100 -0.003 0.000 1.071 221 T CB 0.911 69.778 68.868 -0.002 0.000 0.941 221 T HN 0.511 nan 8.240 nan 0.000 0.487 222 V N 1.276 121.189 119.914 -0.002 0.000 3.001 222 V HA 0.717 4.837 4.120 0.000 0.000 0.314 222 V C -0.918 175.176 176.094 0.001 0.000 1.099 222 V CA -1.173 61.127 62.300 -0.001 0.000 0.989 222 V CB 2.137 33.960 31.823 0.000 0.000 1.040 222 V HN 0.578 nan 8.190 nan 0.000 0.434 223 Q N 1.479 121.280 119.800 0.001 0.000 2.204 223 Q HA 0.715 5.055 4.340 0.000 0.000 0.254 223 Q C 0.225 176.226 176.000 0.002 0.000 0.981 223 Q CA -0.284 55.520 55.803 0.001 0.000 0.897 223 Q CB 1.796 30.534 28.738 -0.000 0.000 1.273 223 Q HN 1.245 nan 8.270 nan 0.000 0.464 224 A N 1.407 124.228 122.820 0.002 0.000 2.511 224 A HA 0.142 4.462 4.320 0.000 0.000 0.242 224 A C 0.158 177.742 177.584 -0.000 0.000 1.069 224 A CA 0.341 52.379 52.037 0.002 0.000 0.763 224 A CB -0.100 18.901 19.000 0.001 0.000 1.001 224 A HN 0.833 nan 8.150 nan 0.000 0.498 225 D N -0.675 119.725 120.400 -0.000 0.000 2.946 225 D HA -0.164 4.476 4.640 0.000 0.000 0.202 225 D C 0.395 176.694 176.300 -0.003 0.000 1.068 225 D CA 1.677 55.674 54.000 -0.005 0.000 1.011 225 D CB -1.150 39.644 40.800 -0.009 0.000 1.105 225 D HN 0.907 nan 8.370 nan 0.000 0.425 226 Q N 1.427 121.227 119.800 0.001 0.000 2.332 226 Q HA 0.213 4.553 4.340 0.000 0.000 0.263 226 Q C -2.318 173.687 176.000 0.008 0.000 0.979 226 Q CA -1.131 54.673 55.803 0.002 0.000 0.885 226 Q CB 1.076 29.815 28.738 0.002 0.000 1.218 226 Q HN -0.006 nan 8.270 nan 0.000 0.405 227 P HA -0.057 nan 4.420 nan 0.000 0.267 227 P C -0.274 177.038 177.300 0.020 0.000 1.205 227 P CA 0.555 63.665 63.100 0.017 0.000 0.765 227 P CB 0.663 32.371 31.700 0.013 0.000 0.828 228 L N 1.834 123.080 121.223 0.039 0.000 2.513 228 L HA 0.118 4.458 4.340 0.000 0.000 0.222 228 L C 1.513 178.389 176.870 0.010 0.000 1.096 228 L CA 0.604 55.457 54.840 0.022 0.000 0.857 228 L CB -0.123 41.960 42.059 0.040 0.000 1.026 228 L HN 0.491 nan 8.230 nan 0.000 0.469 229 T N -3.359 111.223 114.554 0.046 0.000 2.831 229 T HA 0.346 4.696 4.350 0.000 0.000 0.287 229 T C -0.180 174.546 174.700 0.043 0.000 1.070 229 T CA -0.939 61.185 62.100 0.041 0.000 1.010 229 T CB 1.947 70.872 68.868 0.095 0.000 1.264 229 T HN 0.051 nan 8.240 nan 0.000 0.532 230 N N 0.745 119.469 118.700 0.041 0.000 2.374 230 N HA 0.234 4.974 4.740 0.000 0.000 0.284 230 N C -0.681 174.861 175.510 0.053 0.000 1.280 230 N CA -0.563 52.509 53.050 0.037 0.000 0.963 230 N CB -0.120 38.385 38.487 0.031 0.000 1.141 230 N HN 0.710 nan 8.380 nan 0.000 0.565 231 N N 0.072 118.798 118.700 0.043 0.000 2.621 231 N HA 0.310 5.050 4.740 0.000 0.000 0.237 231 N C -1.962 173.576 175.510 0.046 0.000 0.997 231 N CA -2.086 50.990 53.050 0.044 0.000 0.918 231 N CB 0.905 39.408 38.487 0.028 0.000 1.122 231 N HN 0.373 nan 8.380 nan 0.000 0.510 232 P HA -0.052 nan 4.420 nan 0.000 0.233 232 P C -0.130 177.198 177.300 0.047 0.000 1.167 232 P CA 0.191 63.324 63.100 0.055 0.000 0.770 232 P CB 0.162 31.902 31.700 0.067 0.000 0.837 233 N N 1.414 120.138 118.700 0.040 0.000 2.411 233 N HA 0.012 4.752 4.740 0.000 0.000 0.261 233 N C 0.901 176.433 175.510 0.037 0.000 1.248 233 N CA 0.283 53.353 53.050 0.033 0.000 0.885 233 N CB 0.502 39.003 38.487 0.023 0.000 1.062 233 N HN -0.113 nan 8.380 nan 0.000 0.471 234 V N 0.942 120.879 119.914 0.038 0.000 3.477 234 V HA 0.553 4.673 4.120 0.000 0.000 0.297 234 V C 0.978 177.098 176.094 0.043 0.000 1.433 234 V CA 0.340 62.669 62.300 0.048 0.000 1.052 234 V CB -0.024 31.835 31.823 0.061 0.000 0.895 234 V HN 0.474 nan 8.190 nan 0.000 0.438 235 G N -0.148 108.665 108.800 0.022 0.000 2.606 235 G HA2 0.767 4.727 3.960 0.000 0.000 0.262 235 G HA3 0.767 4.727 3.960 0.000 0.000 0.262 235 G C -0.028 174.889 174.900 0.028 0.000 1.394 235 G CA -0.414 44.682 45.100 -0.006 0.000 1.044 235 G HN 1.318 nan 8.290 nan 0.000 0.553 236 G N -2.339 106.478 108.800 0.028 0.000 2.355 236 G HA2 0.477 4.437 3.960 0.000 0.000 0.296 236 G HA3 0.477 4.437 3.960 0.000 0.000 0.296 236 G C -2.087 172.875 174.900 0.104 0.000 1.507 236 G CA -0.677 44.468 45.100 0.074 0.000 0.823 236 G HN 0.839 nan 8.290 nan 0.000 0.569 237 F N 0.905 120.828 119.950 -0.045 0.000 2.508 237 F HA 0.855 5.383 4.527 0.000 0.000 0.325 237 F C 0.270 176.032 175.800 -0.063 0.000 1.090 237 F CA -0.216 57.732 58.000 -0.086 0.000 0.945 237 F CB 2.232 41.188 39.000 -0.074 0.000 1.156 237 F HN 0.852 nan 8.300 nan 0.000 0.463 238 G N 4.202 112.477 108.800 -0.875 0.000 2.659 238 G HA2 0.575 4.535 3.960 0.000 0.000 0.296 238 G HA3 0.575 4.535 3.960 0.000 0.000 0.296 238 G C -2.094 172.259 174.900 -0.911 0.000 1.369 238 G CA -0.783 43.908 45.100 -0.681 0.000 0.937 238 G HN 0.644 nan 8.290 nan 0.000 0.485 239 Q N -0.911 118.573 119.800 -0.527 0.000 2.413 239 Q HA 0.762 5.102 4.340 0.000 0.000 0.276 239 Q C -0.679 175.264 176.000 -0.095 0.000 1.099 239 Q CA -0.963 54.627 55.803 -0.355 0.000 0.814 239 Q CB 2.789 31.380 28.738 -0.244 0.000 1.379 239 Q HN 0.878 nan 8.270 nan 0.000 0.436 240 A N 1.139 123.987 122.820 0.047 0.000 2.587 240 A HA 0.684 5.004 4.320 0.000 0.000 0.293 240 A C -1.729 175.946 177.584 0.151 0.000 1.087 240 A CA -0.564 51.541 52.037 0.114 0.000 0.692 240 A CB 2.200 21.303 19.000 0.172 0.000 1.291 240 A HN 0.727 nan 8.150 nan 0.000 0.407 241 E N 0.035 120.295 120.200 0.100 0.000 2.314 241 E HA 0.694 5.044 4.350 0.000 0.000 0.272 241 E C -0.876 175.719 176.600 -0.009 0.000 0.884 241 E CA -0.319 56.120 56.400 0.065 0.000 0.753 241 E CB 2.279 32.049 29.700 0.116 0.000 1.213 241 E HN 0.768 nan 8.360 nan 0.000 0.432 242 T N 1.432 115.938 114.554 -0.079 0.000 2.618 242 T HA 0.462 4.812 4.350 0.000 0.000 0.293 242 T C -1.776 172.847 174.700 -0.128 0.000 1.093 242 T CA -0.445 61.607 62.100 -0.081 0.000 1.061 242 T CB 1.317 70.146 68.868 -0.065 0.000 1.498 242 T HN 0.655 nan 8.240 nan 0.000 0.494 243 E N 0.195 120.331 120.200 -0.106 0.000 2.430 243 E HA 0.746 5.097 4.350 0.000 0.000 0.279 243 E C -1.575 174.963 176.600 -0.102 0.000 1.003 243 E CA -0.987 55.346 56.400 -0.112 0.000 0.801 243 E CB 2.277 31.927 29.700 -0.085 0.000 1.313 243 E HN 0.628 nan 8.360 nan 0.000 0.459 244 I N 1.051 121.565 120.570 -0.093 0.000 2.775 244 I HA 0.337 4.507 4.170 0.000 0.000 0.295 244 I C -1.757 174.350 176.117 -0.017 0.000 1.287 244 I CA -1.047 60.195 61.300 -0.096 0.000 1.029 244 I CB 2.218 40.104 38.000 -0.189 0.000 1.282 244 I HN 0.483 nan 8.210 nan 0.000 0.426 245 V N 6.914 126.818 119.914 -0.016 0.000 2.394 245 V HA 0.326 4.446 4.120 0.000 0.000 0.282 245 V C -0.306 175.842 176.094 0.091 0.000 1.031 245 V CA -0.621 61.700 62.300 0.034 0.000 0.881 245 V CB 1.547 33.372 31.823 0.002 0.000 0.982 245 V HN 0.460 nan 8.190 nan 0.000 0.451 246 L N 6.174 127.515 121.223 0.196 0.000 2.268 246 L HA 0.388 4.728 4.340 0.000 0.000 0.289 246 L C 0.373 177.386 176.870 0.238 0.000 1.064 246 L CA 0.420 55.399 54.840 0.232 0.000 0.824 246 L CB 0.715 42.968 42.059 0.322 0.000 1.202 246 L HN 0.686 nan 8.230 nan 0.000 0.433 247 Q N 3.517 123.413 119.800 0.160 0.000 2.392 247 Q HA 0.087 4.428 4.340 0.000 0.000 0.262 247 Q C -0.197 175.898 176.000 0.157 0.000 1.003 247 Q CA 0.409 56.282 55.803 0.117 0.000 0.888 247 Q CB 0.578 29.341 28.738 0.042 0.000 1.260 247 Q HN 0.662 nan 8.270 nan 0.000 0.435 248 N N 2.812 121.458 118.700 -0.091 0.000 2.546 248 N HA 0.239 4.979 4.740 0.000 0.000 0.238 248 N C -2.294 173.066 175.510 -0.251 0.000 0.984 248 N CA -1.629 51.122 53.050 -0.498 0.000 0.935 248 N CB 0.757 38.687 38.487 -0.929 0.000 1.122 248 N HN 0.348 nan 8.380 nan 0.000 0.510 249 P HA 0.049 nan 4.420 nan 0.000 0.263 249 P C -1.309 175.935 177.300 -0.094 0.000 1.195 249 P CA -0.166 62.892 63.100 -0.070 0.000 0.762 249 P CB 1.046 32.736 31.700 -0.016 0.000 0.799 250 A N 4.430 127.206 122.820 -0.073 0.000 2.287 250 A HA 0.748 5.068 4.320 0.000 0.000 0.317 250 A C 0.035 177.594 177.584 -0.042 0.000 1.220 250 A CA -0.547 51.450 52.037 -0.067 0.000 0.835 250 A CB 1.081 20.040 19.000 -0.070 0.000 1.180 250 A HN 0.473 nan 8.150 nan 0.000 0.500 251 R N 0.000 120.479 120.500 -0.035 0.000 2.786 251 R HA 0.000 4.340 4.340 0.000 0.000 0.208 251 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 251 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535