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 3g7v_1_C DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA KCNTATCATQ RLANFLVHSS NNFGAIL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.575 176.600 -0.042 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 2 I N 3.508 124.047 120.570 -0.051 0.000 2.452 2 I HA 0.088 4.257 4.170 -0.002 0.000 0.287 2 I C 0.236 176.331 176.117 -0.037 0.000 1.079 2 I CA -0.084 61.184 61.300 -0.053 0.000 1.387 2 I CB 0.857 38.816 38.000 -0.067 0.000 1.404 2 I HN 0.385 nan 8.210 nan 0.000 0.522 3 E N 6.696 126.878 120.200 -0.030 0.000 2.376 3 E HA 0.025 4.374 4.350 -0.002 0.000 0.266 3 E C -0.354 176.236 176.600 -0.017 0.000 1.009 3 E CA -0.297 56.091 56.400 -0.021 0.000 0.902 3 E CB 0.617 30.307 29.700 -0.016 0.000 0.972 3 E HN 0.460 nan 8.360 nan 0.000 0.439 4 E N 2.346 122.539 120.200 -0.013 0.000 2.376 4 E HA 0.138 4.487 4.350 -0.002 0.000 0.266 4 E C 0.587 177.185 176.600 -0.003 0.000 1.009 4 E CA 0.660 57.056 56.400 -0.007 0.000 0.902 4 E CB 0.703 30.399 29.700 -0.006 0.000 0.972 4 E HN 0.887 nan 8.360 nan 0.000 0.439 5 G N 2.800 111.602 108.800 0.004 0.000 2.136 5 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.242 5 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.242 5 G C 0.106 175.013 174.900 0.011 0.000 0.989 5 G CA 0.663 45.768 45.100 0.008 0.000 0.682 5 G HN 0.458 nan 8.290 nan 0.000 0.522 6 K N -0.985 119.421 120.400 0.009 0.000 2.522 6 K HA 0.818 5.137 4.320 -0.002 0.000 0.275 6 K C -1.106 175.488 176.600 -0.010 0.000 1.006 6 K CA -1.089 55.202 56.287 0.006 0.000 0.890 6 K CB 1.319 33.816 32.500 -0.005 0.000 1.475 6 K HN 0.115 nan 8.250 nan 0.000 0.441 7 L N 2.042 123.242 121.223 -0.038 0.000 2.385 7 L HA 0.518 4.857 4.340 -0.002 0.000 0.273 7 L C -1.046 175.768 176.870 -0.094 0.000 0.990 7 L CA -1.177 53.606 54.840 -0.095 0.000 0.821 7 L CB 2.120 44.054 42.059 -0.208 0.000 1.279 7 L HN 0.269 nan 8.230 nan 0.000 0.412 8 V N 4.423 124.291 119.914 -0.077 0.000 2.459 8 V HA 0.521 4.640 4.120 -0.002 0.000 0.295 8 V C -0.082 175.991 176.094 -0.036 0.000 1.029 8 V CA -0.347 61.931 62.300 -0.037 0.000 0.874 8 V CB 2.078 33.884 31.823 -0.028 0.000 0.985 8 V HN 0.501 nan 8.190 nan 0.000 0.438 9 I N 3.450 124.059 120.570 0.064 0.000 2.509 9 I HA 0.462 4.631 4.170 -0.002 0.000 0.293 9 I C -1.201 175.153 176.117 0.395 0.000 1.020 9 I CA -0.453 60.949 61.300 0.169 0.000 1.088 9 I CB 2.235 40.331 38.000 0.159 0.000 1.267 9 I HN 0.506 nan 8.210 nan 0.000 0.430 10 W N 7.028 128.412 121.300 0.140 0.000 2.529 10 W HA 0.696 5.355 4.660 -0.002 0.000 0.321 10 W C -0.424 176.224 176.519 0.216 0.000 1.047 10 W CA -0.976 56.442 57.345 0.123 0.000 1.216 10 W CB 1.337 30.849 29.460 0.087 0.000 1.357 10 W HN 0.204 nan 8.180 nan 0.000 0.489 11 I N 3.111 123.876 120.570 0.325 0.000 2.802 11 I HA 0.292 4.461 4.170 -0.002 0.000 0.298 11 I C -0.369 175.848 176.117 0.167 0.000 1.176 11 I CA -0.899 60.537 61.300 0.227 0.000 1.025 11 I CB 1.795 39.765 38.000 -0.049 0.000 1.243 11 I HN 0.235 nan 8.210 nan 0.000 0.424 12 N N 3.326 122.115 118.700 0.149 0.000 2.492 12 N HA 0.177 4.916 4.740 -0.002 0.000 0.260 12 N C 1.035 176.552 175.510 0.012 0.000 1.215 12 N CA 1.075 54.169 53.050 0.073 0.000 0.923 12 N CB 1.504 39.933 38.487 -0.097 0.000 1.092 12 N HN 0.744 nan 8.380 nan 0.000 0.448 13 G N 1.201 110.010 108.800 0.015 0.000 2.559 13 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.216 13 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.216 13 G C 0.705 175.613 174.900 0.013 0.000 1.126 13 G CA 0.819 45.941 45.100 0.036 0.000 0.778 13 G HN 0.817 nan 8.290 nan 0.000 0.543 14 D N -0.432 119.864 120.400 -0.174 0.000 2.349 14 D HA 0.055 4.694 4.640 -0.002 0.000 0.215 14 D C 0.977 177.154 176.300 -0.205 0.000 1.016 14 D CA 0.227 54.068 54.000 -0.266 0.000 0.870 14 D CB 0.208 40.644 40.800 -0.607 0.000 0.917 14 D HN -0.006 nan 8.370 nan 0.000 0.524 15 K N 0.263 120.565 120.400 -0.163 0.000 2.209 15 K HA 0.526 4.845 4.320 -0.002 0.000 0.238 15 K C 0.950 177.470 176.600 -0.132 0.000 1.028 15 K CA -0.651 55.568 56.287 -0.114 0.000 0.935 15 K CB 0.378 32.800 32.500 -0.131 0.000 1.162 15 K HN 0.029 nan 8.250 nan 0.000 0.485 16 G N 1.695 110.418 108.800 -0.127 0.000 3.213 16 G HA2 0.112 4.072 3.960 -0.002 0.000 0.263 16 G HA3 0.112 4.072 3.960 -0.002 0.000 0.263 16 G C 0.727 175.516 174.900 -0.185 0.000 0.829 16 G CA -0.212 44.773 45.100 -0.192 0.000 1.983 16 G HN 0.578 nan 8.290 nan 0.000 0.616 17 Y N -0.519 119.704 120.300 -0.129 0.000 2.352 17 Y HA -0.073 4.476 4.550 -0.002 0.000 0.292 17 Y C 2.062 177.927 175.900 -0.059 0.000 1.136 17 Y CA 0.684 58.715 58.100 -0.115 0.000 1.227 17 Y CB -0.430 37.951 38.460 -0.132 0.000 0.991 17 Y HN 0.253 nan 8.280 nan 0.000 0.545 18 N N 1.066 119.657 118.700 -0.182 0.000 2.188 18 N HA -0.080 4.659 4.740 -0.002 0.000 0.184 18 N C 2.135 177.638 175.510 -0.012 0.000 1.018 18 N CA 1.386 54.412 53.050 -0.040 0.000 0.858 18 N CB -0.797 37.618 38.487 -0.119 0.000 0.989 18 N HN 0.609 nan 8.380 nan 0.000 0.426 19 G N 1.486 110.255 108.800 -0.051 0.000 2.418 19 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 19 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 19 G C 1.575 176.491 174.900 0.028 0.000 1.158 19 G CA 0.389 45.483 45.100 -0.010 0.000 0.771 19 G HN 0.224 nan 8.290 nan 0.000 0.545 20 L N 1.439 122.675 121.223 0.021 0.000 2.083 20 L HA 0.133 4.472 4.340 -0.002 0.000 0.209 20 L C 3.032 179.978 176.870 0.128 0.000 1.083 20 L CA 1.989 56.867 54.840 0.065 0.000 0.752 20 L CB -0.683 41.367 42.059 -0.015 0.000 0.899 20 L HN 0.240 nan 8.230 nan 0.000 0.433 21 A N -0.963 121.920 122.820 0.106 0.000 1.972 21 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 21 A C 2.141 179.794 177.584 0.115 0.000 1.169 21 A CA 1.704 53.807 52.037 0.110 0.000 0.635 21 A CB -0.543 18.524 19.000 0.112 0.000 0.810 21 A HN 0.614 nan 8.150 nan 0.000 0.446 22 E N -0.314 119.947 120.200 0.102 0.000 2.110 22 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 22 E C 1.941 178.629 176.600 0.145 0.000 0.988 22 E CA 1.294 57.755 56.400 0.102 0.000 0.804 22 E CB -0.263 29.480 29.700 0.071 0.000 0.745 22 E HN 0.440 nan 8.360 nan 0.000 0.458 23 V N 0.852 120.871 119.914 0.174 0.000 2.343 23 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 23 V C 2.378 178.709 176.094 0.395 0.000 1.051 23 V CA 1.906 64.355 62.300 0.248 0.000 1.036 23 V CB -1.007 30.933 31.823 0.196 0.000 0.654 23 V HN 0.399 nan 8.190 nan 0.000 0.451 24 G N -0.041 108.975 108.800 0.360 0.000 2.422 24 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 24 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 24 G C 1.651 176.679 174.900 0.212 0.000 1.146 24 G CA 0.559 45.811 45.100 0.253 0.000 0.769 24 G HN 0.378 nan 8.290 nan 0.000 0.547 25 K N 0.550 121.051 120.400 0.168 0.000 2.097 25 K HA -0.007 4.312 4.320 -0.002 0.000 0.205 25 K C 2.299 178.985 176.600 0.142 0.000 1.050 25 K CA 1.151 57.514 56.287 0.126 0.000 0.938 25 K CB -0.207 32.352 32.500 0.097 0.000 0.718 25 K HN 0.309 nan 8.250 nan 0.000 0.442 26 K N 0.679 121.197 120.400 0.197 0.000 2.057 26 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 26 K C 1.967 178.702 176.600 0.225 0.000 1.049 26 K CA 0.938 57.364 56.287 0.230 0.000 0.931 26 K CB -0.447 32.235 32.500 0.303 0.000 0.714 26 K HN -0.028 nan 8.250 nan 0.000 0.440 27 F N 1.902 121.840 119.950 -0.021 0.000 2.095 27 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 27 F C 2.188 177.897 175.800 -0.152 0.000 1.104 27 F CA 2.138 59.935 58.000 -0.338 0.000 1.232 27 F CB -0.390 38.479 39.000 -0.218 0.000 0.987 27 F HN 0.269 nan 8.300 nan 0.000 0.475 28 E N 0.110 120.310 120.200 -0.001 0.000 2.077 28 E HA -0.280 4.069 4.350 -0.002 0.000 0.193 28 E C 2.363 178.914 176.600 -0.082 0.000 0.989 28 E CA 1.325 57.682 56.400 -0.071 0.000 0.800 28 E CB -0.232 29.477 29.700 0.014 0.000 0.746 28 E HN 0.404 nan 8.360 nan 0.000 0.452 29 K N 0.178 120.567 120.400 -0.018 0.000 2.057 29 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 29 K C 1.417 178.003 176.600 -0.022 0.000 1.049 29 K CA 1.903 58.189 56.287 -0.001 0.000 0.931 29 K CB 0.074 32.600 32.500 0.043 0.000 0.714 29 K HN 0.078 nan 8.250 nan 0.000 0.440 30 D N -0.829 119.552 120.400 -0.031 0.000 2.213 30 D HA -0.079 4.560 4.640 -0.002 0.000 0.205 30 D C 1.722 177.949 176.300 -0.122 0.000 0.961 30 D CA 1.668 55.656 54.000 -0.020 0.000 0.853 30 D CB 0.252 41.126 40.800 0.122 0.000 0.967 30 D HN 0.470 nan 8.370 nan 0.000 0.496 31 T N -4.580 109.800 114.554 -0.289 0.000 2.959 31 T HA 0.382 4.731 4.350 -0.002 0.000 0.254 31 T C 1.663 176.209 174.700 -0.258 0.000 1.003 31 T CA 0.763 62.654 62.100 -0.348 0.000 0.950 31 T CB 1.001 69.437 68.868 -0.719 0.000 1.090 31 T HN 0.145 nan 8.240 nan 0.000 0.503 32 G N 1.840 110.512 108.800 -0.212 0.000 2.199 32 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.254 32 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.254 32 G C -0.008 174.818 174.900 -0.123 0.000 0.982 32 G CA 0.075 45.097 45.100 -0.131 0.000 0.632 32 G HN 0.569 nan 8.290 nan 0.000 0.529 33 I N 1.683 122.135 120.570 -0.196 0.000 2.337 33 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 33 I C 0.885 177.007 176.117 0.008 0.000 1.046 33 I CA -0.785 60.466 61.300 -0.082 0.000 1.324 33 I CB 1.092 39.070 38.000 -0.037 0.000 1.409 33 I HN 0.106 nan 8.210 nan 0.000 0.494 34 K N 5.538 125.947 120.400 0.014 0.000 2.326 34 K HA 0.377 4.696 4.320 -0.002 0.000 0.275 34 K C -1.057 175.556 176.600 0.021 0.000 1.018 34 K CA -0.251 56.049 56.287 0.021 0.000 0.962 34 K CB 0.969 33.473 32.500 0.006 0.000 0.953 34 K HN 0.375 nan 8.250 nan 0.000 0.475 35 V N 3.456 123.370 119.914 0.001 0.000 2.444 35 V HA 0.213 4.332 4.120 -0.002 0.000 0.294 35 V C -0.533 175.532 176.094 -0.047 0.000 1.022 35 V CA -0.785 61.463 62.300 -0.088 0.000 0.850 35 V CB 1.802 33.500 31.823 -0.208 0.000 0.992 35 V HN 0.804 nan 8.190 nan 0.000 0.426 36 T N 4.538 119.068 114.554 -0.040 0.000 2.772 36 T HA 0.504 4.853 4.350 -0.002 0.000 0.288 36 T C -0.228 174.489 174.700 0.028 0.000 0.994 36 T CA -0.334 61.770 62.100 0.006 0.000 0.951 36 T CB 1.433 70.314 68.868 0.021 0.000 0.933 36 T HN 0.339 nan 8.240 nan 0.000 0.447 37 V N 4.578 124.522 119.914 0.050 0.000 2.407 37 V HA 0.413 4.532 4.120 -0.002 0.000 0.278 37 V C 0.200 176.345 176.094 0.085 0.000 1.037 37 V CA -0.602 61.749 62.300 0.086 0.000 0.900 37 V CB 1.121 33.002 31.823 0.097 0.000 0.983 37 V HN 0.840 nan 8.190 nan 0.000 0.459 38 E N 2.739 123.002 120.200 0.105 0.000 2.312 38 E HA 0.577 4.926 4.350 -0.002 0.000 0.267 38 E C -1.159 175.376 176.600 -0.108 0.000 0.894 38 E CA -0.823 55.549 56.400 -0.048 0.000 0.773 38 E CB 2.142 31.817 29.700 -0.042 0.000 1.241 38 E HN 0.995 nan 8.360 nan 0.000 0.432 39 H N -1.045 117.805 119.070 -0.366 0.000 2.379 39 H HA 0.377 4.932 4.556 -0.002 0.000 0.229 39 H C -2.742 172.356 175.328 -0.382 0.000 1.423 39 H CA -2.357 53.465 56.048 -0.376 0.000 1.375 39 H CB -0.332 29.112 29.762 -0.529 0.000 1.592 39 H HN 0.141 nan 8.280 nan 0.000 0.507 40 P HA 0.031 nan 4.420 nan 0.000 0.270 40 P C 0.158 177.250 177.300 -0.345 0.000 1.223 40 P CA -0.142 62.619 63.100 -0.565 0.000 0.785 40 P CB 0.938 32.094 31.700 -0.907 0.000 0.923 41 D N 1.498 121.742 120.400 -0.260 0.000 2.341 41 D HA 0.039 4.678 4.640 -0.002 0.000 0.245 41 D C 0.158 176.360 176.300 -0.163 0.000 1.106 41 D CA 0.041 53.948 54.000 -0.155 0.000 0.905 41 D CB 0.226 40.960 40.800 -0.109 0.000 1.202 41 D HN 0.192 nan 8.370 nan 0.000 0.426 42 K N 2.175 122.512 120.400 -0.105 0.000 3.077 42 K HA -0.182 4.137 4.320 -0.002 0.000 0.264 42 K C 1.161 177.656 176.600 -0.176 0.000 1.008 42 K CA 0.726 56.943 56.287 -0.117 0.000 0.740 42 K CB -2.182 30.265 32.500 -0.088 0.000 1.273 42 K HN 0.532 nan 8.250 nan 0.000 0.477 43 L N -0.344 120.759 121.223 -0.201 0.000 2.191 43 L HA -0.092 4.247 4.340 -0.002 0.000 0.212 43 L C 2.224 179.004 176.870 -0.151 0.000 1.103 43 L CA 2.077 56.802 54.840 -0.192 0.000 0.769 43 L CB -0.424 41.552 42.059 -0.138 0.000 0.908 43 L HN 0.296 nan 8.230 nan 0.000 0.438 44 E N 0.963 120.865 120.200 -0.497 0.000 2.274 44 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 44 E C 1.517 177.986 176.600 -0.219 0.000 0.996 44 E CA 1.570 57.587 56.400 -0.638 0.000 0.840 44 E CB -0.361 28.392 29.700 -1.579 0.000 0.772 44 E HN 0.826 nan 8.360 nan 0.000 0.491 45 E N 0.762 120.864 120.200 -0.164 0.000 2.166 45 E HA 0.033 4.383 4.350 -0.002 0.000 0.192 45 E C 2.040 178.625 176.600 -0.025 0.000 0.967 45 E CA 0.274 56.635 56.400 -0.065 0.000 0.840 45 E CB 0.117 29.779 29.700 -0.063 0.000 0.795 45 E HN 0.191 nan 8.360 nan 0.000 0.470 46 K N 0.599 120.997 120.400 -0.002 0.000 2.057 46 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 46 K C 1.925 178.612 176.600 0.145 0.000 1.050 46 K CA 0.901 57.226 56.287 0.064 0.000 0.935 46 K CB -0.202 32.327 32.500 0.049 0.000 0.715 46 K HN 0.007 nan 8.250 nan 0.000 0.439 47 F N 3.072 123.076 119.950 0.089 0.000 2.043 47 F HA -0.202 4.324 4.527 -0.001 0.000 0.297 47 F C -1.127 174.506 175.800 -0.279 0.000 1.118 47 F CA 1.515 59.446 58.000 -0.115 0.000 1.202 47 F CB -0.952 37.833 39.000 -0.358 0.000 0.965 47 F HN 0.015 nan 8.300 nan 0.000 0.482 48 P HA -0.171 nan 4.420 nan 0.000 0.221 48 P C 1.225 178.350 177.300 -0.291 0.000 1.150 48 P CA 1.686 64.549 63.100 -0.396 0.000 0.800 48 P CB -0.261 31.380 31.700 -0.098 0.000 0.787 49 Q N -0.045 119.647 119.800 -0.181 0.000 2.124 49 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 49 Q C 2.172 178.075 176.000 -0.161 0.000 0.977 49 Q CA 1.972 57.696 55.803 -0.132 0.000 0.850 49 Q CB -0.459 28.236 28.738 -0.072 0.000 0.901 49 Q HN 0.271 nan 8.270 nan 0.000 0.429 50 V N -4.044 115.747 119.914 -0.206 0.000 3.125 50 V HA 0.276 4.395 4.120 -0.002 0.000 0.249 50 V C 1.871 177.764 176.094 -0.336 0.000 1.113 50 V CA 0.911 63.087 62.300 -0.206 0.000 1.106 50 V CB -0.246 31.517 31.823 -0.100 0.000 0.768 50 V HN 0.181 nan 8.190 nan 0.000 0.468 51 A N 0.796 123.267 122.820 -0.582 0.000 2.067 51 A HA 0.339 4.658 4.320 -0.002 0.000 0.217 51 A C 2.379 179.730 177.584 -0.388 0.000 1.156 51 A CA 1.503 53.162 52.037 -0.629 0.000 0.683 51 A CB -0.720 17.555 19.000 -1.208 0.000 0.808 51 A HN 0.925 nan 8.150 nan 0.000 0.455 52 A N 0.023 122.648 122.820 -0.326 0.000 1.978 52 A HA -0.094 4.225 4.320 -0.002 0.000 0.220 52 A C 2.027 179.520 177.584 -0.152 0.000 1.170 52 A CA 2.145 54.058 52.037 -0.207 0.000 0.636 52 A CB -0.918 17.981 19.000 -0.168 0.000 0.810 52 A HN 0.776 nan 8.150 nan 0.000 0.448 53 T N -5.142 109.320 114.554 -0.152 0.000 3.215 53 T HA 0.476 4.825 4.350 -0.002 0.000 0.271 53 T C 1.056 175.689 174.700 -0.112 0.000 1.012 53 T CA 0.838 62.871 62.100 -0.112 0.000 0.899 53 T CB 0.194 69.007 68.868 -0.092 0.000 1.089 53 T HN 1.662 nan 8.240 nan 0.000 0.552 54 G N 1.043 109.759 108.800 -0.140 0.000 2.157 54 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.239 54 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.239 54 G C -0.285 174.534 174.900 -0.135 0.000 0.982 54 G CA 0.015 45.041 45.100 -0.124 0.000 0.650 54 G HN 0.571 nan 8.290 nan 0.000 0.527 55 D N 0.057 120.358 120.400 -0.165 0.000 2.539 55 D HA 0.647 5.286 4.640 -0.002 0.000 0.276 55 D C 1.115 177.266 176.300 -0.249 0.000 1.206 55 D CA 0.970 54.874 54.000 -0.161 0.000 1.081 55 D CB 0.638 41.368 40.800 -0.116 0.000 1.142 55 D HN 1.380 nan 8.370 nan 0.000 0.595 56 G N -0.010 108.638 108.800 -0.252 0.000 2.698 56 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.225 56 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.225 56 G C -2.791 171.800 174.900 -0.516 0.000 1.345 56 G CA -0.720 44.088 45.100 -0.487 0.000 0.871 56 G HN 0.455 nan 8.290 nan 0.000 0.540 57 P HA 0.338 nan 4.420 nan 0.000 0.278 57 P C 0.094 177.230 177.300 -0.274 0.000 1.258 57 P CA -0.228 62.511 63.100 -0.603 0.000 0.811 57 P CB 0.892 32.014 31.700 -0.963 0.000 1.063 58 D N -0.007 120.290 120.400 -0.172 0.000 2.149 58 D HA 0.024 4.663 4.640 -0.002 0.000 0.201 58 D C 0.638 176.899 176.300 -0.065 0.000 0.972 58 D CA 1.488 55.434 54.000 -0.092 0.000 0.835 58 D CB 0.279 41.035 40.800 -0.073 0.000 0.966 58 D HN 0.353 nan 8.370 nan 0.000 0.476 59 I N 0.972 121.498 120.570 -0.073 0.000 2.533 59 I HA 0.335 4.504 4.170 -0.002 0.000 0.290 59 I C -0.653 175.458 176.117 -0.011 0.000 1.056 59 I CA -0.741 60.542 61.300 -0.027 0.000 1.057 59 I CB 3.124 41.154 38.000 0.051 0.000 1.240 59 I HN -0.202 nan 8.210 nan 0.000 0.423 60 I N 5.526 126.042 120.570 -0.091 0.000 2.406 60 I HA 0.485 4.654 4.170 -0.002 0.000 0.290 60 I C -1.443 174.767 176.117 0.154 0.000 0.999 60 I CA -0.431 60.847 61.300 -0.036 0.000 1.124 60 I CB 1.265 38.892 38.000 -0.620 0.000 1.289 60 I HN 0.329 nan 8.210 nan 0.000 0.441 61 F N 7.894 128.002 119.950 0.264 0.000 2.415 61 F HA 0.515 5.041 4.527 -0.002 0.000 0.348 61 F C -0.364 175.729 175.800 0.489 0.000 1.119 61 F CA -0.066 58.138 58.000 0.339 0.000 1.069 61 F CB 1.167 40.303 39.000 0.225 0.000 1.124 61 F HN 0.447 nan 8.300 nan 0.000 0.472 62 W N 1.998 123.567 121.300 0.448 0.000 3.005 62 W HA 0.632 5.291 4.660 -0.001 0.000 0.343 62 W C -1.189 175.522 176.519 0.321 0.000 1.243 62 W CA -1.311 56.218 57.345 0.307 0.000 1.186 62 W CB 1.575 31.156 29.460 0.203 0.000 1.453 62 W HN 0.627 nan 8.180 nan 0.000 0.575 63 A N 2.236 124.923 122.820 -0.223 0.000 2.507 63 A HA -0.030 4.289 4.320 -0.002 0.000 0.235 63 A C 1.395 179.151 177.584 0.287 0.000 1.070 63 A CA 1.001 53.019 52.037 -0.032 0.000 0.768 63 A CB -0.172 18.664 19.000 -0.273 0.000 1.011 63 A HN 0.785 nan 8.150 nan 0.000 0.502 64 H N 1.086 120.249 119.070 0.156 0.000 2.518 64 H HA -0.143 4.412 4.556 -0.002 0.000 0.289 64 H C 1.082 176.564 175.328 0.256 0.000 1.051 64 H CA 1.422 57.564 56.048 0.156 0.000 1.280 64 H CB -0.400 29.356 29.762 -0.010 0.000 1.380 64 H HN 0.840 nan 8.280 nan 0.000 0.566 65 D N 1.564 121.697 120.400 -0.445 0.000 2.182 65 D HA -0.192 4.447 4.640 -0.002 0.000 0.201 65 D C 1.818 178.069 176.300 -0.081 0.000 0.986 65 D CA 0.599 54.419 54.000 -0.299 0.000 0.847 65 D CB -0.326 40.353 40.800 -0.202 0.000 0.942 65 D HN 0.291 nan 8.370 nan 0.000 0.467 66 R N -0.623 119.856 120.500 -0.033 0.000 2.236 66 R HA 0.054 4.393 4.340 -0.002 0.000 0.208 66 R C 2.058 177.869 176.300 -0.816 0.000 1.036 66 R CA 0.063 55.899 56.100 -0.441 0.000 1.001 66 R CB -0.530 29.382 30.300 -0.647 0.000 0.896 66 R HN 0.275 nan 8.270 nan 0.000 0.464 67 F N 0.330 120.034 119.950 -0.409 0.000 2.325 67 F HA 0.002 4.528 4.527 -0.002 0.000 0.299 67 F C 2.500 178.104 175.800 -0.328 0.000 1.090 67 F CA 1.220 59.044 58.000 -0.292 0.000 1.392 67 F CB -0.692 38.285 39.000 -0.039 0.000 1.053 67 F HN 0.109 nan 8.300 nan 0.000 0.521 68 G N -0.104 108.561 108.800 -0.226 0.000 2.421 68 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 68 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 68 G C 2.085 176.556 174.900 -0.716 0.000 1.171 68 G CA 0.854 45.551 45.100 -0.671 0.000 0.775 68 G HN 0.482 nan 8.290 nan 0.000 0.543 69 G N -0.005 108.544 108.800 -0.418 0.000 2.440 69 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 69 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 69 G C 1.640 176.465 174.900 -0.126 0.000 1.154 69 G CA 1.136 46.076 45.100 -0.267 0.000 0.767 69 G HN 0.388 nan 8.290 nan 0.000 0.552 70 Y N 1.301 121.495 120.300 -0.176 0.000 2.145 70 Y HA 0.045 4.594 4.550 -0.002 0.000 0.286 70 Y C 3.141 178.990 175.900 -0.085 0.000 1.145 70 Y CA 0.132 58.177 58.100 -0.092 0.000 1.148 70 Y CB -1.250 37.166 38.460 -0.074 0.000 0.981 70 Y HN 0.271 nan 8.280 nan 0.000 0.507 71 A N -0.218 122.597 122.820 -0.008 0.000 1.902 71 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 71 A C 2.212 179.776 177.584 -0.033 0.000 1.181 71 A CA 1.927 53.943 52.037 -0.035 0.000 0.623 71 A CB -0.773 18.160 19.000 -0.111 0.000 0.818 71 A HN 0.404 nan 8.150 nan 0.000 0.443 72 Q N 0.220 119.922 119.800 -0.164 0.000 2.226 72 Q HA -0.052 4.287 4.340 -0.002 0.000 0.204 72 Q C 1.803 177.821 176.000 0.031 0.000 0.975 72 Q CA 1.857 57.670 55.803 0.018 0.000 0.866 72 Q CB -0.370 28.370 28.738 0.005 0.000 0.915 72 Q HN 0.529 nan 8.270 nan 0.000 0.440 73 S N -0.970 114.737 115.700 0.012 0.000 2.603 73 S HA 0.233 4.702 4.470 -0.002 0.000 0.220 73 S C 0.948 175.550 174.600 0.004 0.000 0.967 73 S CA 0.509 58.714 58.200 0.009 0.000 0.920 73 S CB 0.056 63.258 63.200 0.004 0.000 0.773 73 S HN 0.662 nan 8.310 nan 0.000 0.529 74 G N 1.338 110.155 108.800 0.028 0.000 2.160 74 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.244 74 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.244 74 G C 0.465 175.373 174.900 0.014 0.000 1.022 74 G CA 0.297 45.413 45.100 0.026 0.000 0.741 74 G HN 0.525 nan 8.290 nan 0.000 0.508 75 L N -1.142 120.101 121.223 0.033 0.000 2.554 75 L HA 0.421 4.760 4.340 -0.002 0.000 0.225 75 L C 1.132 178.074 176.870 0.120 0.000 1.104 75 L CA 0.336 55.184 54.840 0.015 0.000 0.866 75 L CB 0.097 42.135 42.059 -0.036 0.000 1.047 75 L HN 0.203 nan 8.230 nan 0.000 0.468 76 L N 0.042 121.348 121.223 0.138 0.000 2.365 76 L HA 0.613 4.952 4.340 -0.002 0.000 0.273 76 L C 0.110 177.049 176.870 0.116 0.000 1.000 76 L CA -0.621 54.316 54.840 0.162 0.000 0.819 76 L CB 1.977 44.168 42.059 0.220 0.000 1.284 76 L HN -0.114 nan 8.230 nan 0.000 0.418 77 A N 2.113 124.995 122.820 0.102 0.000 2.388 77 A HA 0.227 4.546 4.320 -0.002 0.000 0.257 77 A C 0.027 177.657 177.584 0.077 0.000 1.095 77 A CA -0.254 51.830 52.037 0.077 0.000 0.791 77 A CB 0.389 19.431 19.000 0.069 0.000 1.029 77 A HN 0.792 nan 8.150 nan 0.000 0.489 78 E N 1.609 121.845 120.200 0.060 0.000 2.384 78 E HA 0.305 4.654 4.350 -0.002 0.000 0.266 78 E C -0.182 176.429 176.600 0.018 0.000 1.012 78 E CA -0.285 56.140 56.400 0.041 0.000 0.901 78 E CB 0.299 30.018 29.700 0.032 0.000 0.967 78 E HN 0.575 nan 8.360 nan 0.000 0.435 79 I N 1.523 122.079 120.570 -0.024 0.000 2.499 79 I HA 0.375 4.544 4.170 -0.002 0.000 0.296 79 I C 0.091 176.159 176.117 -0.082 0.000 0.992 79 I CA -0.566 60.691 61.300 -0.071 0.000 1.297 79 I CB 1.815 39.653 38.000 -0.271 0.000 1.410 79 I HN 0.441 nan 8.210 nan 0.000 0.507 80 T N 1.743 116.275 114.554 -0.037 0.000 3.630 80 T HA 0.446 4.795 4.350 -0.002 0.000 0.238 80 T C -2.333 172.359 174.700 -0.013 0.000 1.195 80 T CA -1.294 60.785 62.100 -0.035 0.000 1.433 80 T CB -0.292 68.574 68.868 -0.004 0.000 0.940 80 T HN 0.582 nan 8.240 nan 0.000 0.641 81 P HA 0.221 nan 4.420 nan 0.000 0.271 81 P C -0.132 177.181 177.300 0.023 0.000 1.216 81 P CA -0.003 63.136 63.100 0.064 0.000 0.776 81 P CB 0.916 32.741 31.700 0.209 0.000 0.881 82 D N 2.880 123.329 120.400 0.081 0.000 2.377 82 D HA 0.025 4.664 4.640 -0.002 0.000 0.245 82 D C 0.957 177.289 176.300 0.054 0.000 1.196 82 D CA -0.260 53.770 54.000 0.050 0.000 0.962 82 D CB 0.824 41.661 40.800 0.061 0.000 1.127 82 D HN 0.063 nan 8.370 nan 0.000 0.471 83 K N 0.579 120.985 120.400 0.011 0.000 2.097 83 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 83 K C 1.866 178.481 176.600 0.027 0.000 1.049 83 K CA 1.442 57.721 56.287 -0.014 0.000 0.933 83 K CB -0.832 31.655 32.500 -0.021 0.000 0.717 83 K HN 0.613 nan 8.250 nan 0.000 0.442 84 A N 0.581 123.439 122.820 0.063 0.000 1.908 84 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 84 A C 2.098 179.749 177.584 0.111 0.000 1.181 84 A CA 1.331 53.413 52.037 0.075 0.000 0.627 84 A CB -0.652 18.398 19.000 0.084 0.000 0.818 84 A HN 0.308 nan 8.150 nan 0.000 0.445 85 F N 0.465 120.454 119.950 0.064 0.000 2.163 85 F HA -0.102 4.424 4.527 -0.001 0.000 0.297 85 F C 2.486 178.419 175.800 0.223 0.000 1.094 85 F CA 1.856 59.937 58.000 0.135 0.000 1.290 85 F CB -0.338 38.764 39.000 0.169 0.000 1.017 85 F HN 0.294 nan 8.300 nan 0.000 0.483 86 Q N -0.032 119.852 119.800 0.139 0.000 2.096 86 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 86 Q C 1.613 177.720 176.000 0.178 0.000 0.982 86 Q CA 1.758 57.603 55.803 0.072 0.000 0.850 86 Q CB -0.369 28.146 28.738 -0.372 0.000 0.901 86 Q HN 0.361 nan 8.270 nan 0.000 0.422 87 D N 0.451 120.869 120.400 0.030 0.000 2.311 87 D HA -0.116 4.523 4.640 -0.002 0.000 0.212 87 D C 1.218 177.487 176.300 -0.053 0.000 0.972 87 D CA 1.036 55.042 54.000 0.010 0.000 0.887 87 D CB 0.007 40.802 40.800 -0.008 0.000 0.915 87 D HN 0.221 nan 8.370 nan 0.000 0.497 88 K N -0.457 119.858 120.400 -0.142 0.000 2.296 88 K HA 0.087 4.406 4.320 -0.002 0.000 0.200 88 K C 0.655 177.083 176.600 -0.286 0.000 1.048 88 K CA 0.382 56.521 56.287 -0.246 0.000 0.966 88 K CB 0.532 32.800 32.500 -0.386 0.000 0.754 88 K HN 0.137 nan 8.250 nan 0.000 0.466 89 L N 0.692 121.799 121.223 -0.193 0.000 2.330 89 L HA 0.324 4.663 4.340 -0.002 0.000 0.271 89 L C -0.304 176.458 176.870 -0.180 0.000 1.013 89 L CA -1.335 53.336 54.840 -0.283 0.000 0.816 89 L CB 0.681 42.458 42.059 -0.469 0.000 1.287 89 L HN -0.061 nan 8.230 nan 0.000 0.435 90 Y N 1.732 121.996 120.300 -0.060 0.000 2.620 90 Y HA 0.004 4.553 4.550 -0.002 0.000 0.330 90 Y C -1.395 174.574 175.900 0.115 0.000 1.186 90 Y CA -1.110 57.007 58.100 0.028 0.000 1.467 90 Y CB -0.105 38.363 38.460 0.013 0.000 1.262 90 Y HN 0.433 nan 8.280 nan 0.000 0.550 91 P HA -0.251 nan 4.420 nan 0.000 0.216 91 P C 1.688 179.184 177.300 0.327 0.000 1.153 91 P CA 1.466 64.787 63.100 0.368 0.000 0.858 91 P CB -0.073 31.789 31.700 0.270 0.000 0.789 92 F N 0.964 121.020 119.950 0.176 0.000 2.120 92 F HA -0.283 4.243 4.527 -0.001 0.000 0.300 92 F C 2.179 178.033 175.800 0.090 0.000 1.095 92 F CA 2.471 60.552 58.000 0.135 0.000 1.249 92 F CB -1.106 37.975 39.000 0.135 0.000 0.995 92 F HN -0.015 nan 8.300 nan 0.000 0.480 93 T N -2.807 111.860 114.554 0.188 0.000 2.821 93 T HA -0.268 4.081 4.350 -0.002 0.000 0.267 93 T C 1.823 176.433 174.700 -0.150 0.000 1.046 93 T CA 1.422 63.505 62.100 -0.029 0.000 1.139 93 T CB -1.338 67.509 68.868 -0.034 0.000 0.871 93 T HN 0.575 nan 8.240 nan 0.000 0.454 94 W N 2.114 123.407 121.300 -0.012 0.000 2.363 94 W HA 0.001 4.660 4.660 -0.002 0.000 0.296 94 W C 2.166 178.626 176.519 -0.099 0.000 1.212 94 W CA 0.417 57.735 57.345 -0.047 0.000 1.260 94 W CB -0.153 29.299 29.460 -0.014 0.000 1.131 94 W HN 0.249 nan 8.180 nan 0.000 0.530 95 D N -0.042 120.412 120.400 0.090 0.000 2.219 95 D HA -0.115 4.524 4.640 -0.002 0.000 0.205 95 D C 2.102 178.306 176.300 -0.159 0.000 0.970 95 D CA 1.478 55.454 54.000 -0.040 0.000 0.851 95 D CB -0.604 40.139 40.800 -0.095 0.000 0.943 95 D HN 0.167 nan 8.370 nan 0.000 0.488 96 A N 0.594 123.230 122.820 -0.307 0.000 2.167 96 A HA -0.010 4.309 4.320 -0.002 0.000 0.214 96 A C 1.820 179.308 177.584 -0.161 0.000 1.151 96 A CA 0.688 52.495 52.037 -0.384 0.000 0.735 96 A CB -0.053 18.555 19.000 -0.652 0.000 0.802 96 A HN 0.206 nan 8.150 nan 0.000 0.467 97 V N -3.262 116.617 119.914 -0.059 0.000 3.043 97 V HA 0.390 4.509 4.120 -0.002 0.000 0.357 97 V C -0.061 176.078 176.094 0.076 0.000 1.372 97 V CA -0.814 61.485 62.300 -0.002 0.000 1.214 97 V CB -0.596 31.192 31.823 -0.059 0.000 1.224 97 V HN 0.267 nan 8.190 nan 0.000 0.507 98 R N 1.159 121.714 120.500 0.092 0.000 2.349 98 R HA 0.541 4.880 4.340 -0.002 0.000 0.299 98 R C -1.561 174.857 176.300 0.196 0.000 1.027 98 R CA -0.380 55.788 56.100 0.113 0.000 0.958 98 R CB 1.889 32.231 30.300 0.072 0.000 1.047 98 R HN 0.547 nan 8.270 nan 0.000 0.468 99 Y N 2.383 122.717 120.300 0.056 0.000 2.421 99 Y HA 0.135 4.684 4.550 -0.002 0.000 0.339 99 Y C -0.275 175.654 175.900 0.049 0.000 0.996 99 Y CA -0.950 57.187 58.100 0.062 0.000 1.046 99 Y CB 1.243 39.750 38.460 0.078 0.000 1.226 99 Y HN 0.685 nan 8.280 nan 0.000 0.445 100 N N 3.949 122.239 118.700 -0.682 0.000 2.716 100 N HA -0.214 4.525 4.740 -0.002 0.000 0.250 100 N C 0.987 176.417 175.510 -0.133 0.000 1.033 100 N CA 1.876 54.697 53.050 -0.381 0.000 0.727 100 N CB -1.146 37.147 38.487 -0.323 0.000 0.950 100 N HN 1.392 nan 8.380 nan 0.000 0.541 101 G N -1.838 106.911 108.800 -0.085 0.000 2.184 101 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.264 101 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.264 101 G C 0.068 174.967 174.900 -0.002 0.000 0.975 101 G CA 1.014 46.097 45.100 -0.027 0.000 0.642 101 G HN 0.554 nan 8.290 nan 0.000 0.536 102 K N -0.255 120.159 120.400 0.023 0.000 2.203 102 K HA 0.670 4.989 4.320 -0.002 0.000 0.251 102 K C 0.211 176.843 176.600 0.054 0.000 0.944 102 K CA -0.946 55.360 56.287 0.032 0.000 0.829 102 K CB 1.787 34.319 32.500 0.053 0.000 1.125 102 K HN 0.106 nan 8.250 nan 0.000 0.430 103 L N 3.776 125.008 121.223 0.016 0.000 2.361 103 L HA 0.118 4.457 4.340 -0.002 0.000 0.278 103 L C 0.716 177.601 176.870 0.026 0.000 1.113 103 L CA -0.146 54.705 54.840 0.018 0.000 0.849 103 L CB 0.242 42.272 42.059 -0.048 0.000 1.155 103 L HN 0.663 nan 8.230 nan 0.000 0.452 104 I N 0.408 121.012 120.570 0.056 0.000 4.147 104 I HA 0.659 4.828 4.170 -0.002 0.000 0.329 104 I C 0.249 176.390 176.117 0.040 0.000 1.424 104 I CA -0.400 60.952 61.300 0.088 0.000 1.127 104 I CB 0.295 38.403 38.000 0.180 0.000 1.128 104 I HN 0.399 nan 8.210 nan 0.000 0.417 105 A N -0.367 122.406 122.820 -0.078 0.000 2.597 105 A HA 0.701 5.020 4.320 -0.002 0.000 0.292 105 A C -1.997 175.484 177.584 -0.172 0.000 1.057 105 A CA -0.545 51.387 52.037 -0.175 0.000 0.674 105 A CB 0.364 19.038 19.000 -0.543 0.000 1.278 105 A HN 0.101 nan 8.150 nan 0.000 0.416 106 Y N 1.529 121.783 120.300 -0.076 0.000 2.327 106 Y HA 0.461 5.010 4.550 -0.002 0.000 0.336 106 Y C -1.908 173.863 175.900 -0.215 0.000 1.035 106 Y CA -1.679 56.385 58.100 -0.060 0.000 1.165 106 Y CB 1.203 39.658 38.460 -0.008 0.000 1.181 106 Y HN 0.429 nan 8.280 nan 0.000 0.494 107 P HA 0.122 nan 4.420 nan 0.000 0.279 107 P C -0.077 177.160 177.300 -0.106 0.000 1.239 107 P CA 0.019 62.996 63.100 -0.205 0.000 0.789 107 P CB 1.742 33.241 31.700 -0.336 0.000 0.933 108 I N 0.820 121.386 120.570 -0.006 0.000 3.366 108 I HA 0.371 4.540 4.170 -0.002 0.000 0.267 108 I C 1.042 177.210 176.117 0.085 0.000 1.149 108 I CA 0.212 61.556 61.300 0.074 0.000 1.436 108 I CB -0.811 37.300 38.000 0.185 0.000 1.379 108 I HN 0.375 nan 8.210 nan 0.000 0.460 109 A N 0.426 123.304 122.820 0.096 0.000 2.608 109 A HA 0.640 4.959 4.320 -0.002 0.000 0.292 109 A C -1.378 176.286 177.584 0.133 0.000 1.066 109 A CA -0.378 51.728 52.037 0.115 0.000 0.676 109 A CB 1.354 20.428 19.000 0.124 0.000 1.277 109 A HN -0.174 nan 8.150 nan 0.000 0.413 110 V N 1.670 121.671 119.914 0.145 0.000 2.394 110 V HA 0.446 4.565 4.120 -0.002 0.000 0.282 110 V C -0.085 176.119 176.094 0.183 0.000 1.031 110 V CA -0.168 62.247 62.300 0.192 0.000 0.881 110 V CB 1.137 33.087 31.823 0.211 0.000 0.982 110 V HN 0.866 nan 8.190 nan 0.000 0.451 111 E N 3.096 123.431 120.200 0.226 0.000 2.199 111 E HA 0.827 5.176 4.350 -0.002 0.000 0.269 111 E C -0.562 176.195 176.600 0.261 0.000 0.899 111 E CA -0.625 55.921 56.400 0.243 0.000 0.772 111 E CB 2.380 32.287 29.700 0.345 0.000 1.155 111 E HN 0.824 nan 8.360 nan 0.000 0.408 112 A N 2.756 125.691 122.820 0.191 0.000 2.594 112 A HA 0.498 4.818 4.320 -0.002 0.000 0.295 112 A C -1.124 176.503 177.584 0.071 0.000 1.071 112 A CA -0.755 51.380 52.037 0.164 0.000 0.685 112 A CB 0.877 19.962 19.000 0.141 0.000 1.285 112 A HN 0.555 nan 8.150 nan 0.000 0.405 113 L N 1.525 122.760 121.223 0.020 0.000 2.426 113 L HA 0.427 4.766 4.340 -0.002 0.000 0.271 113 L C 0.510 177.383 176.870 0.005 0.000 1.169 113 L CA 0.153 54.974 54.840 -0.031 0.000 0.836 113 L CB 1.133 43.129 42.059 -0.106 0.000 1.112 113 L HN 0.736 nan 8.230 nan 0.000 0.465 114 S N 1.960 117.672 115.700 0.019 0.000 2.671 114 S HA 0.543 5.012 4.470 -0.002 0.000 0.299 114 S C -0.934 173.667 174.600 0.001 0.000 1.116 114 S CA -0.671 57.550 58.200 0.037 0.000 0.912 114 S CB 2.022 65.287 63.200 0.108 0.000 1.130 114 S HN 0.359 nan 8.310 nan 0.000 0.501 115 L N 2.263 123.475 121.223 -0.018 0.000 2.313 115 L HA 0.515 4.854 4.340 -0.002 0.000 0.282 115 L C -1.210 175.685 176.870 0.042 0.000 1.092 115 L CA 0.263 55.075 54.840 -0.046 0.000 0.831 115 L CB -0.288 41.705 42.059 -0.109 0.000 1.159 115 L HN 0.511 nan 8.230 nan 0.000 0.442 116 I N 6.624 127.180 120.570 -0.024 0.000 2.354 116 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 116 I C -0.944 175.181 176.117 0.013 0.000 0.989 116 I CA -0.732 60.536 61.300 -0.053 0.000 1.188 116 I CB 1.047 38.858 38.000 -0.316 0.000 1.342 116 I HN 0.611 nan 8.210 nan 0.000 0.457 117 Y N 4.389 124.730 120.300 0.068 0.000 2.553 117 Y HA 0.507 5.056 4.550 -0.002 0.000 0.347 117 Y C -0.806 175.336 175.900 0.404 0.000 1.019 117 Y CA -1.595 56.649 58.100 0.239 0.000 1.032 117 Y CB 0.918 39.434 38.460 0.093 0.000 1.284 117 Y HN 0.449 nan 8.280 nan 0.000 0.466 118 N N 3.059 121.979 118.700 0.366 0.000 2.415 118 N HA 0.131 4.870 4.740 -0.002 0.000 0.246 118 N C 0.177 175.720 175.510 0.055 0.000 1.078 118 N CA -0.024 53.080 53.050 0.090 0.000 0.942 118 N CB 0.912 39.361 38.487 -0.062 0.000 1.140 118 N HN 0.907 nan 8.380 nan 0.000 0.501 119 K N 1.812 122.156 120.400 -0.092 0.000 2.209 119 K HA -0.105 4.215 4.320 -0.002 0.000 0.204 119 K C 0.317 176.934 176.600 0.028 0.000 1.048 119 K CA 1.068 57.345 56.287 -0.017 0.000 0.940 119 K CB 0.364 32.794 32.500 -0.116 0.000 0.729 119 K HN 0.509 nan 8.250 nan 0.000 0.451 120 D N 0.668 121.065 120.400 -0.005 0.000 2.194 120 D HA -0.053 4.586 4.640 -0.002 0.000 0.204 120 D C 1.811 178.118 176.300 0.011 0.000 0.964 120 D CA 0.865 54.862 54.000 -0.005 0.000 0.846 120 D CB 0.093 40.876 40.800 -0.027 0.000 0.962 120 D HN 0.150 nan 8.370 nan 0.000 0.490 121 L N -0.609 120.626 121.223 0.021 0.000 2.307 121 L HA 0.090 4.429 4.340 -0.002 0.000 0.211 121 L C 0.465 177.372 176.870 0.063 0.000 1.099 121 L CA 0.301 55.160 54.840 0.032 0.000 0.816 121 L CB 0.499 42.573 42.059 0.024 0.000 0.952 121 L HN -0.048 nan 8.230 nan 0.000 0.455 122 L N 0.245 121.535 121.223 0.111 0.000 2.448 122 L HA 0.323 4.662 4.340 -0.002 0.000 0.257 122 L C -1.912 175.075 176.870 0.195 0.000 1.504 122 L CA -1.168 53.753 54.840 0.135 0.000 0.852 122 L CB 0.849 43.009 42.059 0.169 0.000 1.051 122 L HN -0.266 nan 8.230 nan 0.000 0.518 123 P HA -0.085 nan 4.420 nan 0.000 0.216 123 P C -0.306 177.060 177.300 0.109 0.000 1.150 123 P CA 1.135 64.316 63.100 0.135 0.000 0.837 123 P CB 0.176 31.913 31.700 0.062 0.000 0.786 124 N N 0.826 119.536 118.700 0.017 0.000 2.626 124 N HA 0.239 4.978 4.740 -0.002 0.000 0.242 124 N C -2.449 172.972 175.510 -0.150 0.000 1.005 124 N CA -1.450 51.556 53.050 -0.072 0.000 0.905 124 N CB 0.979 39.436 38.487 -0.051 0.000 1.128 124 N HN 0.202 nan 8.380 nan 0.000 0.512 125 P HA 0.273 nan 4.420 nan 0.000 0.274 125 P C -2.548 174.596 177.300 -0.260 0.000 1.237 125 P CA -0.960 61.915 63.100 -0.376 0.000 0.793 125 P CB 0.025 31.229 31.700 -0.826 0.000 0.977 126 P HA 0.170 nan 4.420 nan 0.000 0.271 126 P C 0.265 177.453 177.300 -0.187 0.000 1.216 126 P CA -0.040 62.963 63.100 -0.162 0.000 0.771 126 P CB 0.997 32.614 31.700 -0.139 0.000 0.864 127 K N 0.226 120.543 120.400 -0.138 0.000 2.305 127 K HA 0.050 4.369 4.320 -0.002 0.000 0.199 127 K C 1.075 177.609 176.600 -0.109 0.000 1.047 127 K CA 0.792 57.005 56.287 -0.123 0.000 0.976 127 K CB 0.072 32.521 32.500 -0.086 0.000 0.765 127 K HN 0.640 nan 8.250 nan 0.000 0.474 128 T N -3.998 110.500 114.554 -0.093 0.000 2.908 128 T HA 0.194 4.543 4.350 -0.002 0.000 0.290 128 T C 0.186 174.861 174.700 -0.042 0.000 1.034 128 T CA -0.938 61.140 62.100 -0.037 0.000 1.010 128 T CB 1.085 69.960 68.868 0.012 0.000 1.068 128 T HN 0.167 nan 8.240 nan 0.000 0.481 129 W N 0.786 122.050 121.300 -0.061 0.000 2.388 129 W HA 0.075 4.734 4.660 -0.002 0.000 0.294 129 W C 2.181 178.706 176.519 0.010 0.000 1.212 129 W CA 0.932 58.224 57.345 -0.089 0.000 1.271 129 W CB -0.230 29.017 29.460 -0.357 0.000 1.126 129 W HN 0.824 nan 8.180 nan 0.000 0.535 130 E N 0.227 120.545 120.200 0.195 0.000 2.219 130 E HA -0.245 4.104 4.350 -0.002 0.000 0.198 130 E C 1.802 178.562 176.600 0.266 0.000 0.998 130 E CA 1.791 58.363 56.400 0.287 0.000 0.818 130 E CB -0.441 29.354 29.700 0.158 0.000 0.741 130 E HN 0.516 nan 8.360 nan 0.000 0.477 131 E N 0.207 120.498 120.200 0.151 0.000 2.479 131 E HA 0.003 4.352 4.350 -0.002 0.000 0.193 131 E C 1.605 178.243 176.600 0.062 0.000 1.049 131 E CA 0.060 56.510 56.400 0.083 0.000 0.870 131 E CB -0.037 29.679 29.700 0.028 0.000 0.944 131 E HN 0.290 nan 8.360 nan 0.000 0.492 132 I N 1.584 122.226 120.570 0.120 0.000 2.252 132 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 132 I C -0.532 175.554 176.117 -0.050 0.000 1.102 132 I CA 0.827 62.167 61.300 0.067 0.000 1.385 132 I CB -1.270 36.822 38.000 0.153 0.000 1.064 132 I HN 0.098 nan 8.210 nan 0.000 0.414 133 P HA -0.176 nan 4.420 nan 0.000 0.215 133 P C 1.533 178.625 177.300 -0.346 0.000 1.157 133 P CA 1.849 64.634 63.100 -0.524 0.000 0.868 133 P CB -0.011 31.506 31.700 -0.306 0.000 0.788 134 A N -1.015 121.739 122.820 -0.112 0.000 1.969 134 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 134 A C 2.126 179.690 177.584 -0.033 0.000 1.169 134 A CA 1.264 53.277 52.037 -0.041 0.000 0.635 134 A CB -1.605 17.395 19.000 -0.001 0.000 0.810 134 A HN 0.126 nan 8.150 nan 0.000 0.445 135 L N 0.220 121.419 121.223 -0.039 0.000 2.056 135 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 135 L C 1.950 178.816 176.870 -0.007 0.000 1.078 135 L CA 2.628 57.458 54.840 -0.017 0.000 0.749 135 L CB -0.629 41.422 42.059 -0.013 0.000 0.901 135 L HN 0.506 nan 8.230 nan 0.000 0.433 136 D N -0.906 119.471 120.400 -0.038 0.000 2.144 136 D HA -0.252 4.387 4.640 -0.002 0.000 0.199 136 D C 2.265 178.610 176.300 0.076 0.000 0.984 136 D CA 1.309 55.325 54.000 0.027 0.000 0.834 136 D CB -0.014 40.812 40.800 0.044 0.000 0.955 136 D HN 0.282 nan 8.370 nan 0.000 0.465 137 K N 0.273 120.708 120.400 0.058 0.000 2.032 137 K HA -0.206 4.113 4.320 -0.002 0.000 0.209 137 K C 2.010 178.645 176.600 0.058 0.000 1.048 137 K CA 1.529 57.873 56.287 0.095 0.000 0.927 137 K CB -0.035 32.520 32.500 0.090 0.000 0.712 137 K HN 0.199 nan 8.250 nan 0.000 0.441 138 E N 0.455 120.677 120.200 0.036 0.000 2.085 138 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 138 E C 2.140 178.759 176.600 0.031 0.000 0.994 138 E CA 1.379 57.796 56.400 0.029 0.000 0.801 138 E CB -0.084 29.628 29.700 0.020 0.000 0.743 138 E HN 0.314 nan 8.360 nan 0.000 0.453 139 L N 0.892 122.136 121.223 0.035 0.000 2.093 139 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 139 L C 2.398 179.291 176.870 0.038 0.000 1.085 139 L CA 0.808 55.669 54.840 0.036 0.000 0.755 139 L CB -0.278 41.807 42.059 0.042 0.000 0.904 139 L HN -0.006 nan 8.230 nan 0.000 0.435 140 K N 0.318 120.748 120.400 0.050 0.000 2.152 140 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 140 K C 2.102 178.722 176.600 0.032 0.000 1.048 140 K CA 1.437 57.752 56.287 0.047 0.000 0.933 140 K CB -0.366 32.171 32.500 0.062 0.000 0.721 140 K HN 0.308 nan 8.250 nan 0.000 0.447 141 A N 1.526 124.365 122.820 0.031 0.000 2.019 141 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 141 A C 1.538 179.133 177.584 0.017 0.000 1.164 141 A CA 1.312 53.362 52.037 0.023 0.000 0.644 141 A CB -0.132 18.881 19.000 0.022 0.000 0.805 141 A HN 0.275 nan 8.150 nan 0.000 0.449 142 K N -1.088 119.323 120.400 0.018 0.000 2.437 142 K HA 0.317 4.636 4.320 -0.002 0.000 0.205 142 K C 0.762 177.368 176.600 0.011 0.000 1.026 142 K CA 0.319 56.614 56.287 0.012 0.000 1.153 142 K CB 0.105 32.612 32.500 0.012 0.000 0.863 142 K HN 0.527 nan 8.250 nan 0.000 0.502 143 G N 2.228 111.037 108.800 0.014 0.000 2.198 143 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 143 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 143 G C -0.199 174.709 174.900 0.013 0.000 1.025 143 G CA 0.467 45.574 45.100 0.012 0.000 0.769 143 G HN 0.132 nan 8.290 nan 0.000 0.507 144 K N -0.317 120.095 120.400 0.020 0.000 2.352 144 K HA 0.820 5.139 4.320 -0.002 0.000 0.240 144 K C 0.282 176.907 176.600 0.041 0.000 1.017 144 K CA -0.078 56.223 56.287 0.024 0.000 0.851 144 K CB 1.815 34.326 32.500 0.019 0.000 1.261 144 K HN 0.614 nan 8.250 nan 0.000 0.451 145 S N -1.504 114.228 115.700 0.053 0.000 2.638 145 S HA 0.639 5.108 4.470 -0.002 0.000 0.302 145 S C 0.705 175.357 174.600 0.087 0.000 1.096 145 S CA -0.289 57.956 58.200 0.075 0.000 0.953 145 S CB 1.822 65.069 63.200 0.079 0.000 1.107 145 S HN 0.542 nan 8.310 nan 0.000 0.503 146 A N 0.362 123.239 122.820 0.095 0.000 1.898 146 A HA 0.439 4.758 4.320 -0.002 0.000 0.214 146 A C 0.537 178.195 177.584 0.124 0.000 1.183 146 A CA 1.042 53.135 52.037 0.092 0.000 0.622 146 A CB -0.614 18.426 19.000 0.066 0.000 0.824 146 A HN 1.120 nan 8.150 nan 0.000 0.444 147 L N -1.344 119.969 121.223 0.150 0.000 2.526 147 L HA 0.685 5.024 4.340 -0.002 0.000 0.263 147 L C -1.382 175.617 176.870 0.215 0.000 0.943 147 L CA -0.151 54.806 54.840 0.195 0.000 0.859 147 L CB 1.736 43.924 42.059 0.216 0.000 1.313 147 L HN 0.288 nan 8.230 nan 0.000 0.406 148 M N 6.035 125.771 119.600 0.227 0.000 2.267 148 M HA 0.648 5.127 4.480 -0.002 0.000 0.289 148 M C -1.474 174.962 176.300 0.227 0.000 1.043 148 M CA -0.427 54.966 55.300 0.155 0.000 0.928 148 M CB 2.023 34.676 32.600 0.090 0.000 1.613 148 M HN 0.591 nan 8.290 nan 0.000 0.450 149 F N 0.161 120.116 119.950 0.010 0.000 2.685 149 F HA 0.597 5.123 4.527 -0.001 0.000 0.315 149 F C -0.727 175.001 175.800 -0.120 0.000 1.126 149 F CA -1.324 56.640 58.000 -0.060 0.000 0.950 149 F CB 0.894 39.926 39.000 0.053 0.000 1.360 149 F HN 0.441 nan 8.300 nan 0.000 0.469 150 N N 1.841 120.417 118.700 -0.207 0.000 2.416 150 N HA 0.147 4.886 4.740 -0.002 0.000 0.271 150 N C 0.208 175.625 175.510 -0.155 0.000 1.245 150 N CA 0.052 52.905 53.050 -0.329 0.000 0.940 150 N CB 0.308 38.385 38.487 -0.684 0.000 1.175 150 N HN 0.796 nan 8.380 nan 0.000 0.483 151 L N 1.964 123.069 121.223 -0.197 0.000 2.591 151 L HA 0.070 4.409 4.340 -0.002 0.000 0.228 151 L C 1.350 178.234 176.870 0.022 0.000 1.133 151 L CA 0.214 54.986 54.840 -0.112 0.000 0.880 151 L CB -0.008 41.926 42.059 -0.208 0.000 1.033 151 L HN 0.451 nan 8.230 nan 0.000 0.450 152 Q N -0.305 119.516 119.800 0.036 0.000 2.408 152 Q HA 0.149 4.488 4.340 -0.002 0.000 0.205 152 Q C 0.165 176.240 176.000 0.126 0.000 0.919 152 Q CA 0.550 56.390 55.803 0.061 0.000 0.932 152 Q CB 0.608 29.368 28.738 0.037 0.000 1.058 152 Q HN 0.319 nan 8.270 nan 0.000 0.517 153 E N 1.472 121.810 120.200 0.230 0.000 2.165 153 E HA 0.184 4.533 4.350 -0.002 0.000 0.266 153 E C -1.840 175.026 176.600 0.443 0.000 0.889 153 E CA -2.020 54.572 56.400 0.321 0.000 0.756 153 E CB 2.064 32.026 29.700 0.437 0.000 1.131 153 E HN -0.113 nan 8.360 nan 0.000 0.411 154 P HA -0.179 nan 4.420 nan 0.000 0.222 154 P C 1.355 179.017 177.300 0.604 0.000 1.147 154 P CA 0.800 64.181 63.100 0.469 0.000 0.790 154 P CB 0.154 32.146 31.700 0.487 0.000 0.780 155 Y N 0.659 121.102 120.300 0.238 0.000 2.181 155 Y HA -0.248 4.301 4.550 -0.002 0.000 0.284 155 Y C 1.934 177.958 175.900 0.207 0.000 1.179 155 Y CA 1.811 59.989 58.100 0.130 0.000 1.179 155 Y CB -1.083 37.213 38.460 -0.273 0.000 0.973 155 Y HN -0.201 nan 8.280 nan 0.000 0.519 156 F N -1.655 118.548 119.950 0.421 0.000 2.367 156 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 156 F C 2.341 178.340 175.800 0.332 0.000 1.094 156 F CA 1.502 59.713 58.000 0.353 0.000 1.409 156 F CB -0.627 38.709 39.000 0.560 0.000 1.064 156 F HN -0.134 nan 8.300 nan 0.000 0.528 157 T N -0.749 114.153 114.554 0.580 0.000 3.051 157 T HA -0.124 4.225 4.350 -0.002 0.000 0.255 157 T C 1.802 176.646 174.700 0.239 0.000 1.085 157 T CA 0.139 62.488 62.100 0.416 0.000 1.109 157 T CB -0.318 68.778 68.868 0.380 0.000 0.921 157 T HN 0.447 nan 8.240 nan 0.000 0.488 158 W N 2.775 124.171 121.300 0.160 0.000 2.305 158 W HA -0.140 4.519 4.660 -0.002 0.000 0.308 158 W C -1.703 174.794 176.519 -0.036 0.000 1.226 158 W CA 1.338 58.738 57.345 0.091 0.000 1.253 158 W CB -1.122 28.467 29.460 0.216 0.000 1.146 158 W HN 0.272 nan 8.180 nan 0.000 0.507 159 P HA -0.189 nan 4.420 nan 0.000 0.218 159 P C 1.732 178.908 177.300 -0.207 0.000 1.149 159 P CA 1.452 64.484 63.100 -0.113 0.000 0.817 159 P CB -0.419 31.286 31.700 0.008 0.000 0.785 160 L N -1.013 120.051 121.223 -0.265 0.000 2.095 160 L HA 0.006 4.345 4.340 -0.002 0.000 0.204 160 L C 2.109 178.681 176.870 -0.496 0.000 1.080 160 L CA 1.520 56.057 54.840 -0.505 0.000 0.759 160 L CB -1.105 40.441 42.059 -0.854 0.000 0.914 160 L HN -0.158 nan 8.230 nan 0.000 0.439 161 I N -0.073 120.203 120.570 -0.489 0.000 2.286 161 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 161 I C 2.436 178.177 176.117 -0.626 0.000 1.115 161 I CA 1.262 62.241 61.300 -0.536 0.000 1.392 161 I CB -0.509 37.143 38.000 -0.580 0.000 1.065 161 I HN 0.357 nan 8.210 nan 0.000 0.418 162 A N 0.379 122.695 122.820 -0.840 0.000 2.067 162 A HA 0.097 4.416 4.320 -0.002 0.000 0.217 162 A C 2.510 179.931 177.584 -0.271 0.000 1.156 162 A CA 1.068 52.722 52.037 -0.639 0.000 0.683 162 A CB -0.533 18.003 19.000 -0.773 0.000 0.808 162 A HN 0.381 nan 8.150 nan 0.000 0.455 163 A N 0.374 123.072 122.820 -0.204 0.000 1.869 163 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 163 A C 1.752 179.333 177.584 -0.005 0.000 1.203 163 A CA 2.308 54.318 52.037 -0.046 0.000 0.638 163 A CB -0.591 18.441 19.000 0.053 0.000 0.831 163 A HN 0.442 nan 8.150 nan 0.000 0.450 164 D N -2.950 117.464 120.400 0.024 0.000 2.342 164 D HA 0.358 4.997 4.640 -0.002 0.000 0.221 164 D C 0.861 177.156 176.300 -0.009 0.000 1.101 164 D CA 1.083 55.082 54.000 -0.001 0.000 0.837 164 D CB 0.144 40.947 40.800 0.006 0.000 0.938 164 D HN 0.551 nan 8.370 nan 0.000 0.508 165 G N -1.213 107.578 108.800 -0.015 0.000 2.559 165 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.202 165 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.202 165 G C 0.707 175.645 174.900 0.062 0.000 0.992 165 G CA -0.248 44.876 45.100 0.040 0.000 0.764 165 G HN 0.478 nan 8.290 nan 0.000 0.525 166 G N 0.361 109.108 108.800 -0.088 0.000 2.491 166 G HA2 0.638 4.597 3.960 -0.002 0.000 0.242 166 G HA3 0.638 4.597 3.960 -0.002 0.000 0.242 166 G C -0.251 174.640 174.900 -0.017 0.000 1.266 166 G CA 0.605 45.591 45.100 -0.190 0.000 0.844 166 G HN 1.457 nan 8.290 nan 0.000 0.571 167 Y N -1.539 118.814 120.300 0.087 0.000 2.638 167 Y HA 0.744 5.293 4.550 -0.002 0.000 0.335 167 Y C 0.542 176.675 175.900 0.388 0.000 1.155 167 Y CA -0.846 57.430 58.100 0.293 0.000 1.046 167 Y CB 0.691 39.259 38.460 0.180 0.000 1.303 167 Y HN 0.700 nan 8.280 nan 0.000 0.460 168 A N 1.189 124.272 122.820 0.439 0.000 2.172 168 A HA 0.406 4.725 4.320 -0.002 0.000 0.215 168 A C -0.497 176.906 177.584 -0.302 0.000 1.610 168 A CA 0.566 52.433 52.037 -0.283 0.000 0.606 168 A CB -0.543 17.885 19.000 -0.952 0.000 1.182 168 A HN 0.547 nan 8.150 nan 0.000 0.499 169 F N 0.028 120.034 119.950 0.093 0.000 2.427 169 F HA 0.503 5.029 4.527 -0.002 0.000 0.346 169 F C 0.234 176.240 175.800 0.343 0.000 1.120 169 F CA -1.010 57.112 58.000 0.205 0.000 1.033 169 F CB 1.338 40.373 39.000 0.059 0.000 1.126 169 F HN 0.149 nan 8.300 nan 0.000 0.462 170 K N 3.369 124.033 120.400 0.441 0.000 2.437 170 K HA -0.068 4.251 4.320 -0.002 0.000 0.277 170 K C -1.290 175.371 176.600 0.101 0.000 1.073 170 K CA 0.322 56.644 56.287 0.058 0.000 1.105 170 K CB -0.310 32.163 32.500 -0.045 0.000 0.881 170 K HN 0.551 nan 8.250 nan 0.000 0.475 171 Y N 3.759 124.012 120.300 -0.078 0.000 2.326 171 Y HA 0.357 4.906 4.550 -0.002 0.000 0.337 171 Y C -0.775 174.917 175.900 -0.347 0.000 1.023 171 Y CA -0.249 57.665 58.100 -0.310 0.000 1.143 171 Y CB 0.901 39.078 38.460 -0.471 0.000 1.183 171 Y HN 0.711 nan 8.280 nan 0.000 0.485 172 E N 4.629 124.049 120.200 -1.299 0.000 2.347 172 E HA 0.115 4.464 4.350 -0.002 0.000 0.285 172 E C -1.069 174.942 176.600 -0.982 0.000 0.925 172 E CA -0.937 54.890 56.400 -0.954 0.000 0.779 172 E CB 1.425 30.855 29.700 -0.450 0.000 1.233 172 E HN 0.723 nan 8.360 nan 0.000 0.414 173 N N 1.656 119.894 118.700 -0.770 0.000 2.727 173 N HA -0.241 4.498 4.740 -0.002 0.000 0.249 173 N C 0.461 175.468 175.510 -0.839 0.000 1.048 173 N CA 1.864 54.645 53.050 -0.447 0.000 0.714 173 N CB -1.140 37.237 38.487 -0.183 0.000 0.959 173 N HN 0.979 nan 8.380 nan 0.000 0.544 174 G N -1.323 106.563 108.800 -1.524 0.000 2.162 174 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.260 174 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.260 174 G C -0.097 174.452 174.900 -0.586 0.000 0.976 174 G CA 0.929 45.261 45.100 -1.281 0.000 0.655 174 G HN 0.684 nan 8.290 nan 0.000 0.533 175 K N -0.963 119.033 120.400 -0.674 0.000 2.426 175 K HA 0.572 4.891 4.320 -0.002 0.000 0.251 175 K C -1.293 175.028 176.600 -0.466 0.000 0.941 175 K CA -0.978 55.063 56.287 -0.410 0.000 0.808 175 K CB 1.700 34.045 32.500 -0.259 0.000 1.265 175 K HN 0.049 nan 8.250 nan 0.000 0.432 176 Y N 0.857 121.138 120.300 -0.032 0.000 2.326 176 Y HA 0.106 4.655 4.550 -0.002 0.000 0.337 176 Y C 0.068 175.953 175.900 -0.025 0.000 1.023 176 Y CA -0.634 57.477 58.100 0.017 0.000 1.143 176 Y CB 0.950 39.428 38.460 0.029 0.000 1.183 176 Y HN 0.485 nan 8.280 nan 0.000 0.485 177 D N 4.500 124.986 120.400 0.145 0.000 2.411 177 D HA 0.091 4.730 4.640 -0.002 0.000 0.225 177 D C 0.988 177.401 176.300 0.188 0.000 1.156 177 D CA -0.289 53.775 54.000 0.107 0.000 0.874 177 D CB 0.464 41.309 40.800 0.074 0.000 1.034 177 D HN 0.643 nan 8.370 nan 0.000 0.502 178 I N 0.772 121.391 120.570 0.082 0.000 2.916 178 I HA -0.094 4.075 4.170 -0.002 0.000 0.267 178 I C 1.133 177.387 176.117 0.229 0.000 1.263 178 I CA 0.556 61.894 61.300 0.063 0.000 1.471 178 I CB -0.024 37.858 38.000 -0.196 0.000 1.089 178 I HN 0.088 nan 8.210 nan 0.000 0.468 179 K N 0.628 121.130 120.400 0.170 0.000 2.365 179 K HA 0.030 4.349 4.320 -0.002 0.000 0.197 179 K C 0.198 176.910 176.600 0.186 0.000 1.042 179 K CA 0.371 56.752 56.287 0.156 0.000 0.987 179 K CB -0.066 32.494 32.500 0.100 0.000 0.779 179 K HN 0.252 nan 8.250 nan 0.000 0.484 180 D N 1.535 122.079 120.400 0.239 0.000 2.477 180 D HA 0.135 4.774 4.640 -0.002 0.000 0.239 180 D C -1.307 175.199 176.300 0.342 0.000 1.102 180 D CA -0.406 53.749 54.000 0.257 0.000 0.901 180 D CB 0.785 41.725 40.800 0.233 0.000 1.026 180 D HN -0.275 nan 8.370 nan 0.000 0.515 181 V N 2.699 122.733 119.914 0.199 0.000 2.483 181 V HA 0.615 4.734 4.120 -0.002 0.000 0.295 181 V C 1.303 177.279 176.094 -0.197 0.000 1.035 181 V CA -0.607 61.711 62.300 0.030 0.000 0.896 181 V CB 1.957 33.771 31.823 -0.015 0.000 0.986 181 V HN 0.643 nan 8.190 nan 0.000 0.447 182 G N 2.113 110.528 108.800 -0.640 0.000 3.707 182 G HA2 0.222 4.181 3.960 -0.002 0.000 0.286 182 G HA3 0.222 4.181 3.960 -0.002 0.000 0.286 182 G C 0.838 175.424 174.900 -0.523 0.000 1.112 182 G CA 0.583 44.920 45.100 -1.271 0.000 0.861 182 G HN 0.796 nan 8.290 nan 0.000 0.534 183 V N -3.028 116.771 119.914 -0.192 0.000 3.541 183 V HA 0.220 4.339 4.120 -0.002 0.000 0.267 183 V C 0.866 176.924 176.094 -0.061 0.000 1.213 183 V CA 1.331 63.614 62.300 -0.028 0.000 1.149 183 V CB 0.471 32.350 31.823 0.093 0.000 0.822 183 V HN 0.133 nan 8.190 nan 0.000 0.462 184 D N 1.229 121.575 120.400 -0.090 0.000 2.650 184 D HA 0.169 4.808 4.640 -0.002 0.000 0.265 184 D C 0.366 176.632 176.300 -0.057 0.000 1.339 184 D CA -0.261 53.706 54.000 -0.055 0.000 0.816 184 D CB -0.080 40.703 40.800 -0.029 0.000 1.091 184 D HN 0.744 nan 8.370 nan 0.000 0.483 185 N N -0.571 118.076 118.700 -0.087 0.000 2.405 185 N HA 0.338 5.077 4.740 -0.002 0.000 0.269 185 N C 1.388 176.881 175.510 -0.029 0.000 1.249 185 N CA -0.002 53.018 53.050 -0.050 0.000 0.974 185 N CB 0.274 38.733 38.487 -0.047 0.000 1.204 185 N HN -0.137 nan 8.380 nan 0.000 0.565 186 A N -0.369 122.448 122.820 -0.006 0.000 1.892 186 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 186 A C 2.038 179.624 177.584 0.004 0.000 1.188 186 A CA 2.199 54.237 52.037 0.002 0.000 0.631 186 A CB -1.788 17.217 19.000 0.008 0.000 0.822 186 A HN 0.815 nan 8.150 nan 0.000 0.447 187 G N -0.685 108.112 108.800 -0.004 0.000 2.421 187 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.216 187 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.216 187 G C 1.785 176.665 174.900 -0.033 0.000 1.171 187 G CA 1.598 46.697 45.100 -0.003 0.000 0.775 187 G HN 0.847 nan 8.290 nan 0.000 0.543 188 A N 0.862 123.629 122.820 -0.088 0.000 1.877 188 A HA -0.030 4.289 4.320 -0.002 0.000 0.216 188 A C 2.312 179.848 177.584 -0.080 0.000 1.186 188 A CA 2.069 54.025 52.037 -0.135 0.000 0.620 188 A CB -0.402 18.513 19.000 -0.141 0.000 0.822 188 A HN 0.387 nan 8.150 nan 0.000 0.443 189 K N -0.327 120.050 120.400 -0.038 0.000 2.032 189 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 189 K C 2.314 178.924 176.600 0.018 0.000 1.048 189 K CA 1.251 57.531 56.287 -0.011 0.000 0.927 189 K CB -0.355 32.146 32.500 0.001 0.000 0.712 189 K HN 0.449 nan 8.250 nan 0.000 0.441 190 A N 1.110 123.969 122.820 0.065 0.000 1.902 190 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 190 A C 2.417 180.094 177.584 0.155 0.000 1.181 190 A CA 1.924 54.070 52.037 0.182 0.000 0.623 190 A CB -1.159 17.989 19.000 0.247 0.000 0.818 190 A HN 0.438 nan 8.150 nan 0.000 0.443 191 G N -0.361 108.432 108.800 -0.013 0.000 2.404 191 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.215 191 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.215 191 G C 1.471 176.177 174.900 -0.323 0.000 1.174 191 G CA 1.164 46.016 45.100 -0.413 0.000 0.780 191 G HN 0.457 nan 8.290 nan 0.000 0.537 192 L N 0.946 122.069 121.223 -0.165 0.000 2.093 192 L HA 0.068 4.407 4.340 -0.002 0.000 0.208 192 L C 2.861 179.691 176.870 -0.066 0.000 1.085 192 L CA 2.211 56.988 54.840 -0.106 0.000 0.755 192 L CB -0.877 41.146 42.059 -0.060 0.000 0.904 192 L HN 0.164 nan 8.230 nan 0.000 0.435 193 T N -0.737 113.800 114.554 -0.029 0.000 2.746 193 T HA -0.221 4.129 4.350 -0.002 0.000 0.267 193 T C 1.634 176.335 174.700 0.001 0.000 1.039 193 T CA 1.849 63.952 62.100 0.004 0.000 1.142 193 T CB -0.496 68.401 68.868 0.049 0.000 0.866 193 T HN 0.356 nan 8.240 nan 0.000 0.444 194 F N 1.349 121.206 119.950 -0.154 0.000 2.102 194 F HA -0.035 4.491 4.527 -0.001 0.000 0.298 194 F C 1.988 177.693 175.800 -0.158 0.000 1.105 194 F CA 0.806 58.701 58.000 -0.176 0.000 1.239 194 F CB -0.412 38.324 39.000 -0.440 0.000 0.991 194 F HN 0.040 nan 8.300 nan 0.000 0.474 195 L N -0.214 120.965 121.223 -0.073 0.000 2.017 195 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 195 L C 2.196 179.019 176.870 -0.079 0.000 1.073 195 L CA 1.638 56.442 54.840 -0.061 0.000 0.745 195 L CB -0.951 41.081 42.059 -0.045 0.000 0.894 195 L HN 0.038 nan 8.230 nan 0.000 0.432 196 V N -0.019 119.849 119.914 -0.077 0.000 2.343 196 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 196 V C 2.216 178.258 176.094 -0.087 0.000 1.051 196 V CA 1.977 64.238 62.300 -0.066 0.000 1.036 196 V CB -0.816 30.979 31.823 -0.047 0.000 0.654 196 V HN 0.481 nan 8.190 nan 0.000 0.451 197 D N -0.086 120.236 120.400 -0.130 0.000 2.178 197 D HA -0.087 4.552 4.640 -0.002 0.000 0.202 197 D C 2.141 178.352 176.300 -0.149 0.000 0.974 197 D CA 0.948 54.860 54.000 -0.147 0.000 0.841 197 D CB -0.191 40.496 40.800 -0.189 0.000 0.953 197 D HN 0.341 nan 8.370 nan 0.000 0.478 198 L N 0.366 121.475 121.223 -0.190 0.000 2.079 198 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 198 L C 2.430 179.296 176.870 -0.007 0.000 1.081 198 L CA 0.804 55.621 54.840 -0.038 0.000 0.752 198 L CB -0.279 41.787 42.059 0.013 0.000 0.896 198 L HN 0.033 nan 8.230 nan 0.000 0.433 199 I N -0.485 120.057 120.570 -0.046 0.000 2.233 199 I HA -0.260 3.909 4.170 -0.002 0.000 0.243 199 I C 2.508 178.577 176.117 -0.079 0.000 1.093 199 I CA 1.239 62.506 61.300 -0.055 0.000 1.380 199 I CB -0.270 37.698 38.000 -0.054 0.000 1.067 199 I HN 0.158 nan 8.210 nan 0.000 0.413 200 K N 0.708 121.061 120.400 -0.079 0.000 2.103 200 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 200 K C 1.210 177.743 176.600 -0.112 0.000 1.048 200 K CA 1.190 57.429 56.287 -0.080 0.000 0.930 200 K CB -0.194 32.267 32.500 -0.065 0.000 0.716 200 K HN 0.284 nan 8.250 nan 0.000 0.444 201 N N 0.976 119.586 118.700 -0.149 0.000 2.370 201 N HA 0.011 4.751 4.740 -0.002 0.000 0.198 201 N C -0.583 174.606 175.510 -0.536 0.000 1.156 201 N CA 0.360 53.252 53.050 -0.262 0.000 0.839 201 N CB 0.531 38.923 38.487 -0.158 0.000 0.989 201 N HN 0.129 nan 8.380 nan 0.000 0.468 202 K N -0.493 119.709 120.400 -0.330 0.000 3.281 202 K HA -0.176 4.143 4.320 -0.002 0.000 0.295 202 K C -0.079 176.359 176.600 -0.270 0.000 1.233 202 K CA 0.557 56.685 56.287 -0.265 0.000 0.866 202 K CB -1.446 30.927 32.500 -0.211 0.000 1.265 202 K HN 0.443 nan 8.250 nan 0.000 0.482 203 H N -0.906 118.159 119.070 -0.009 0.000 2.562 203 H HA 0.265 4.820 4.556 -0.001 0.000 0.267 203 H C 0.903 176.245 175.328 0.023 0.000 0.959 203 H CA 0.634 56.691 56.048 0.014 0.000 1.204 203 H CB 0.332 30.108 29.762 0.024 0.000 1.430 203 H HN 0.241 nan 8.280 nan 0.000 0.545 204 M N 0.081 119.724 119.600 0.072 0.000 2.569 204 M HA 0.212 4.691 4.480 -0.002 0.000 0.279 204 M C -0.752 175.533 176.300 -0.025 0.000 1.253 204 M CA -0.711 54.605 55.300 0.026 0.000 0.867 204 M CB 3.112 35.721 32.600 0.016 0.000 1.727 204 M HN -0.138 nan 8.290 nan 0.000 0.467 205 N N 0.509 119.184 118.700 -0.042 0.000 2.400 205 N HA 0.471 5.210 4.740 -0.002 0.000 0.288 205 N C 0.243 175.711 175.510 -0.070 0.000 1.024 205 N CA 0.110 53.130 53.050 -0.050 0.000 0.894 205 N CB 2.086 40.549 38.487 -0.039 0.000 1.173 205 N HN 0.833 nan 8.380 nan 0.000 0.487 206 A N 2.679 125.463 122.820 -0.061 0.000 2.076 206 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 206 A C 1.302 178.849 177.584 -0.061 0.000 1.160 206 A CA 1.809 53.808 52.037 -0.063 0.000 0.653 206 A CB -0.296 18.675 19.000 -0.047 0.000 0.801 206 A HN 0.822 nan 8.150 nan 0.000 0.455 207 D N -1.049 119.320 120.400 -0.051 0.000 2.340 207 D HA 0.002 4.641 4.640 -0.002 0.000 0.220 207 D C 0.154 176.424 176.300 -0.050 0.000 1.039 207 D CA 0.533 54.508 54.000 -0.042 0.000 0.866 207 D CB -1.073 39.710 40.800 -0.028 0.000 0.913 207 D HN 0.156 nan 8.370 nan 0.000 0.523 208 T N 2.038 116.546 114.554 -0.076 0.000 2.867 208 T HA 0.252 4.601 4.350 -0.002 0.000 0.297 208 T C -0.029 174.615 174.700 -0.094 0.000 0.989 208 T CA 0.077 62.124 62.100 -0.088 0.000 1.159 208 T CB 0.794 69.586 68.868 -0.125 0.000 0.928 208 T HN 0.406 nan 8.240 nan 0.000 0.538 209 D N 1.310 121.675 120.400 -0.060 0.000 2.689 209 D HA 0.170 4.809 4.640 -0.002 0.000 0.255 209 D C 0.970 177.251 176.300 -0.031 0.000 1.113 209 D CA -0.957 53.024 54.000 -0.031 0.000 1.115 209 D CB 0.078 40.887 40.800 0.016 0.000 1.334 209 D HN 0.339 nan 8.370 nan 0.000 0.621 210 Y N 0.359 120.601 120.300 -0.097 0.000 2.114 210 Y HA -0.155 4.394 4.550 -0.002 0.000 0.284 210 Y C 2.439 178.329 175.900 -0.016 0.000 1.143 210 Y CA 2.466 60.511 58.100 -0.091 0.000 1.135 210 Y CB -0.262 38.172 38.460 -0.043 0.000 0.980 210 Y HN 0.309 nan 8.280 nan 0.000 0.499 211 S N 0.273 116.096 115.700 0.204 0.000 2.383 211 S HA -0.146 4.323 4.470 -0.002 0.000 0.227 211 S C 2.022 176.645 174.600 0.037 0.000 1.026 211 S CA 1.477 59.764 58.200 0.145 0.000 0.981 211 S CB -0.431 62.858 63.200 0.148 0.000 0.818 211 S HN 0.446 nan 8.310 nan 0.000 0.472 212 I N 1.632 122.211 120.570 0.014 0.000 2.179 212 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 212 I C 2.679 178.785 176.117 -0.018 0.000 1.088 212 I CA 1.199 62.498 61.300 -0.002 0.000 1.357 212 I CB -0.442 37.552 38.000 -0.010 0.000 1.051 212 I HN 0.269 nan 8.210 nan 0.000 0.409 213 A N 0.088 122.871 122.820 -0.062 0.000 1.898 213 A HA -0.252 4.067 4.320 -0.002 0.000 0.216 213 A C 2.305 179.866 177.584 -0.039 0.000 1.181 213 A CA 1.821 53.824 52.037 -0.057 0.000 0.620 213 A CB -0.615 18.318 19.000 -0.112 0.000 0.819 213 A HN 0.492 nan 8.150 nan 0.000 0.442 214 E N -0.075 120.050 120.200 -0.126 0.000 2.051 214 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 214 E C 2.139 178.766 176.600 0.046 0.000 0.991 214 E CA 1.111 57.471 56.400 -0.067 0.000 0.799 214 E CB -0.265 29.367 29.700 -0.112 0.000 0.748 214 E HN 0.521 nan 8.360 nan 0.000 0.449 215 A N 1.096 123.936 122.820 0.033 0.000 1.902 215 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 215 A C 2.374 179.980 177.584 0.036 0.000 1.181 215 A CA 1.785 53.845 52.037 0.038 0.000 0.623 215 A CB -0.735 18.284 19.000 0.031 0.000 0.818 215 A HN 0.422 nan 8.150 nan 0.000 0.443 216 A N -1.325 121.522 122.820 0.045 0.000 1.898 216 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 216 A C 2.058 179.675 177.584 0.053 0.000 1.181 216 A CA 1.575 53.639 52.037 0.044 0.000 0.620 216 A CB -0.664 18.369 19.000 0.053 0.000 0.819 216 A HN 0.634 nan 8.150 nan 0.000 0.442 217 F N 1.425 121.364 119.950 -0.020 0.000 2.128 217 F HA -0.130 4.396 4.527 -0.002 0.000 0.295 217 F C 1.796 177.582 175.800 -0.023 0.000 1.100 217 F CA 1.916 59.906 58.000 -0.017 0.000 1.260 217 F CB -0.211 38.773 39.000 -0.028 0.000 1.009 217 F HN 0.214 nan 8.300 nan 0.000 0.476 218 N N 0.257 118.984 118.700 0.045 0.000 2.381 218 N HA -0.105 4.634 4.740 -0.002 0.000 0.182 218 N C 1.235 176.690 175.510 -0.091 0.000 1.025 218 N CA 0.857 53.890 53.050 -0.028 0.000 0.888 218 N CB -0.248 38.274 38.487 0.057 0.000 0.965 218 N HN 0.234 nan 8.380 nan 0.000 0.438 219 K N -0.495 119.856 120.400 -0.082 0.000 2.374 219 K HA 0.238 4.557 4.320 -0.002 0.000 0.196 219 K C 0.755 177.289 176.600 -0.110 0.000 1.023 219 K CA 0.191 56.433 56.287 -0.074 0.000 1.103 219 K CB 0.374 32.853 32.500 -0.034 0.000 0.848 219 K HN 0.205 nan 8.250 nan 0.000 0.528 220 G N 1.918 110.602 108.800 -0.194 0.000 2.136 220 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.242 220 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.242 220 G C 0.657 175.486 174.900 -0.119 0.000 0.989 220 G CA 0.282 45.260 45.100 -0.203 0.000 0.682 220 G HN 0.255 nan 8.290 nan 0.000 0.522 221 E N -0.562 119.590 120.200 -0.079 0.000 2.230 221 E HA 0.068 4.417 4.350 -0.002 0.000 0.192 221 E C 1.166 177.768 176.600 0.003 0.000 0.987 221 E CA 1.241 57.625 56.400 -0.027 0.000 0.841 221 E CB 0.358 30.053 29.700 -0.008 0.000 0.783 221 E HN 0.453 nan 8.360 nan 0.000 0.481 222 T N -1.113 113.452 114.554 0.018 0.000 2.863 222 T HA 0.511 4.860 4.350 -0.002 0.000 0.285 222 T C 0.489 175.263 174.700 0.124 0.000 1.009 222 T CA -0.020 62.136 62.100 0.093 0.000 0.989 222 T CB 1.727 70.687 68.868 0.153 0.000 1.004 222 T HN -0.056 nan 8.240 nan 0.000 0.455 223 A N 4.403 127.313 122.820 0.150 0.000 2.067 223 A HA 0.417 4.736 4.320 -0.002 0.000 0.217 223 A C 0.775 178.587 177.584 0.380 0.000 1.156 223 A CA 0.729 52.879 52.037 0.188 0.000 0.683 223 A CB -0.199 18.881 19.000 0.133 0.000 0.808 223 A HN 0.748 nan 8.150 nan 0.000 0.455 224 M N -2.060 117.760 119.600 0.366 0.000 2.531 224 M HA 0.456 4.935 4.480 -0.002 0.000 0.286 224 M C -0.675 175.717 176.300 0.152 0.000 1.232 224 M CA -0.245 55.217 55.300 0.270 0.000 0.877 224 M CB 2.527 35.196 32.600 0.116 0.000 1.726 224 M HN 0.047 nan 8.290 nan 0.000 0.463 225 T N 1.050 115.529 114.554 -0.126 0.000 2.841 225 T HA 0.805 5.154 4.350 -0.002 0.000 0.296 225 T C -1.909 172.719 174.700 -0.121 0.000 1.166 225 T CA -0.537 61.493 62.100 -0.117 0.000 1.007 225 T CB 1.490 70.190 68.868 -0.279 0.000 1.253 225 T HN 0.578 nan 8.240 nan 0.000 0.511 226 I N 3.540 124.100 120.570 -0.016 0.000 2.418 226 I HA 0.555 4.724 4.170 -0.002 0.000 0.287 226 I C -0.295 175.931 176.117 0.181 0.000 1.008 226 I CA -0.659 60.635 61.300 -0.010 0.000 1.104 226 I CB 1.630 39.515 38.000 -0.191 0.000 1.264 226 I HN 0.485 nan 8.210 nan 0.000 0.438 227 N N 2.978 121.740 118.700 0.103 0.000 3.116 227 N HA 0.518 5.257 4.740 -0.002 0.000 0.244 227 N C -0.905 174.485 175.510 -0.199 0.000 1.485 227 N CA -0.364 52.765 53.050 0.133 0.000 0.884 227 N CB 2.298 40.794 38.487 0.015 0.000 1.415 227 N HN 0.622 nan 8.380 nan 0.000 0.524 228 G N 0.020 108.362 108.800 -0.764 0.000 2.613 228 G HA2 0.468 4.427 3.960 -0.002 0.000 0.303 228 G HA3 0.468 4.427 3.960 -0.002 0.000 0.303 228 G C -1.883 172.003 174.900 -1.689 0.000 1.312 228 G CA -1.075 43.184 45.100 -1.401 0.000 1.036 228 G HN 0.346 nan 8.290 nan 0.000 0.513 229 P HA -0.116 nan 4.420 nan 0.000 0.216 229 P C 1.439 177.888 177.300 -1.419 0.000 1.150 229 P CA 1.690 63.532 63.100 -2.097 0.000 0.837 229 P CB -0.040 30.921 31.700 -1.231 0.000 0.786 230 W N 0.182 121.176 121.300 -0.510 0.000 2.364 230 W HA -0.046 4.613 4.660 -0.001 0.000 0.281 230 W C 1.915 178.325 176.519 -0.181 0.000 1.219 230 W CA 1.042 58.225 57.345 -0.269 0.000 1.220 230 W CB -2.008 27.357 29.460 -0.159 0.000 1.127 230 W HN -0.127 nan 8.180 nan 0.000 0.556 231 A N 0.159 122.664 122.820 -0.524 0.000 2.119 231 A HA -0.008 4.311 4.320 -0.002 0.000 0.216 231 A C 1.615 179.172 177.584 -0.045 0.000 1.152 231 A CA 0.979 52.930 52.037 -0.143 0.000 0.708 231 A CB -1.198 17.698 19.000 -0.174 0.000 0.805 231 A HN 0.431 nan 8.150 nan 0.000 0.460 232 W N 1.246 122.460 121.300 -0.142 0.000 2.363 232 W HA -0.158 4.501 4.660 -0.001 0.000 0.296 232 W C 2.665 179.140 176.519 -0.074 0.000 1.212 232 W CA 1.191 58.447 57.345 -0.149 0.000 1.260 232 W CB -1.540 27.918 29.460 -0.003 0.000 1.131 232 W HN 0.554 nan 8.180 nan 0.000 0.530 233 S N 0.455 116.272 115.700 0.195 0.000 2.383 233 S HA -0.178 4.292 4.470 -0.002 0.000 0.227 233 S C 1.615 176.271 174.600 0.093 0.000 1.026 233 S CA 1.329 59.615 58.200 0.144 0.000 0.981 233 S CB -0.739 62.525 63.200 0.107 0.000 0.818 233 S HN 0.134 nan 8.310 nan 0.000 0.472 234 N N 2.028 120.772 118.700 0.074 0.000 2.244 234 N HA 0.131 4.870 4.740 -0.002 0.000 0.183 234 N C 1.649 177.184 175.510 0.041 0.000 1.016 234 N CA 1.257 54.344 53.050 0.061 0.000 0.866 234 N CB -0.523 38.010 38.487 0.077 0.000 0.980 234 N HN 0.535 nan 8.380 nan 0.000 0.430 235 I N 0.793 121.359 120.570 -0.008 0.000 2.315 235 I HA -0.198 3.972 4.170 -0.002 0.000 0.248 235 I C 1.434 177.566 176.117 0.024 0.000 1.117 235 I CA 0.909 62.161 61.300 -0.080 0.000 1.404 235 I CB -0.235 37.483 38.000 -0.470 0.000 1.071 235 I HN -0.048 nan 8.210 nan 0.000 0.419 236 D N 0.871 121.332 120.400 0.102 0.000 2.104 236 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 236 D C 2.224 178.589 176.300 0.110 0.000 0.994 236 D CA 1.754 55.866 54.000 0.186 0.000 0.830 236 D CB -0.408 40.498 40.800 0.177 0.000 0.959 236 D HN 0.266 nan 8.370 nan 0.000 0.452 237 T N 0.134 114.734 114.554 0.077 0.000 2.867 237 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 237 T C 2.016 176.741 174.700 0.043 0.000 1.057 237 T CA 1.426 63.558 62.100 0.054 0.000 1.136 237 T CB -0.206 68.689 68.868 0.045 0.000 0.874 237 T HN 0.215 nan 8.240 nan 0.000 0.466 238 S N 0.962 116.687 115.700 0.041 0.000 2.481 238 S HA -0.064 4.405 4.470 -0.002 0.000 0.231 238 S C 1.030 175.640 174.600 0.017 0.000 0.996 238 S CA 0.507 58.719 58.200 0.021 0.000 0.942 238 S CB -0.271 62.934 63.200 0.007 0.000 0.768 238 S HN 0.292 nan 8.310 nan 0.000 0.520 239 K N -0.420 120.005 120.400 0.043 0.000 3.349 239 K HA -0.114 4.205 4.320 -0.002 0.000 0.310 239 K C -0.150 176.466 176.600 0.027 0.000 1.267 239 K CA 0.736 57.045 56.287 0.038 0.000 0.920 239 K CB -2.949 29.560 32.500 0.015 0.000 1.240 239 K HN 0.484 nan 8.250 nan 0.000 0.453 240 V N 2.241 122.170 119.914 0.024 0.000 2.585 240 V HA -0.007 4.112 4.120 -0.002 0.000 0.296 240 V C 1.076 177.225 176.094 0.091 0.000 1.035 240 V CA -0.325 61.966 62.300 -0.015 0.000 1.084 240 V CB 0.997 32.735 31.823 -0.142 0.000 0.953 240 V HN 0.236 nan 8.190 nan 0.000 0.483 241 N N 5.185 123.894 118.700 0.014 0.000 2.448 241 N HA 0.149 4.888 4.740 -0.002 0.000 0.250 241 N C -0.790 174.704 175.510 -0.027 0.000 1.136 241 N CA -0.227 52.809 53.050 -0.023 0.000 0.953 241 N CB -0.100 38.349 38.487 -0.063 0.000 1.251 241 N HN 0.580 nan 8.380 nan 0.000 0.502 242 Y N 0.524 120.745 120.300 -0.132 0.000 2.496 242 Y HA 0.873 5.422 4.550 -0.001 0.000 0.331 242 Y C 0.385 176.062 175.900 -0.371 0.000 1.140 242 Y CA -1.517 56.473 58.100 -0.183 0.000 1.166 242 Y CB 0.812 39.296 38.460 0.040 0.000 1.249 242 Y HN 0.264 nan 8.280 nan 0.000 0.479 243 G N 0.648 109.091 108.800 -0.596 0.000 2.481 243 G HA2 0.592 4.551 3.960 -0.002 0.000 0.315 243 G HA3 0.592 4.551 3.960 -0.002 0.000 0.315 243 G C -2.037 172.784 174.900 -0.132 0.000 1.231 243 G CA -1.138 43.606 45.100 -0.593 0.000 0.968 243 G HN 0.680 nan 8.290 nan 0.000 0.482 244 V N 0.590 120.486 119.914 -0.030 0.000 2.444 244 V HA 0.760 4.879 4.120 -0.002 0.000 0.294 244 V C 0.195 176.335 176.094 0.077 0.000 1.022 244 V CA -0.442 61.875 62.300 0.028 0.000 0.850 244 V CB 1.193 32.916 31.823 -0.167 0.000 0.992 244 V HN 0.949 nan 8.190 nan 0.000 0.426 245 T N 2.678 117.295 114.554 0.106 0.000 2.754 245 T HA 0.512 4.861 4.350 -0.002 0.000 0.296 245 T C -0.850 173.848 174.700 -0.004 0.000 1.205 245 T CA -0.307 61.816 62.100 0.040 0.000 1.009 245 T CB 1.984 70.856 68.868 0.008 0.000 1.368 245 T HN 0.533 nan 8.240 nan 0.000 0.509 246 V N 2.979 122.874 119.914 -0.032 0.000 2.763 246 V HA 0.339 4.458 4.120 -0.002 0.000 0.306 246 V C 0.248 176.298 176.094 -0.073 0.000 1.059 246 V CA 0.068 62.346 62.300 -0.038 0.000 1.138 246 V CB -0.069 31.731 31.823 -0.038 0.000 0.940 246 V HN 0.726 nan 8.190 nan 0.000 0.489 247 L N 7.998 129.186 121.223 -0.058 0.000 2.467 247 L HA 0.300 4.640 4.340 -0.002 0.000 0.270 247 L C -1.918 174.873 176.870 -0.133 0.000 1.205 247 L CA -1.412 53.368 54.840 -0.099 0.000 0.828 247 L CB 0.222 42.266 42.059 -0.024 0.000 1.101 247 L HN 0.567 nan 8.230 nan 0.000 0.479 248 P HA 0.079 nan 4.420 nan 0.000 0.272 248 P C -0.608 176.686 177.300 -0.011 0.000 1.223 248 P CA -0.484 62.439 63.100 -0.295 0.000 0.784 248 P CB 0.389 31.651 31.700 -0.730 0.000 0.923 249 T N -0.974 113.612 114.554 0.053 0.000 2.882 249 T HA 0.519 4.868 4.350 -0.002 0.000 0.287 249 T C -0.719 174.176 174.700 0.326 0.000 1.014 249 T CA -0.323 61.866 62.100 0.149 0.000 1.049 249 T CB 0.195 69.090 68.868 0.045 0.000 1.001 249 T HN 0.227 nan 8.240 nan 0.000 0.525 250 F N 1.416 121.401 119.950 0.058 0.000 2.539 250 F HA 0.491 5.017 4.527 -0.002 0.000 0.318 250 F C 0.446 176.185 175.800 -0.102 0.000 1.135 250 F CA -1.485 56.468 58.000 -0.077 0.000 0.915 250 F CB 1.350 40.200 39.000 -0.251 0.000 1.176 250 F HN 0.904 nan 8.300 nan 0.000 0.440 251 K N 4.453 124.425 120.400 -0.713 0.000 3.035 251 K HA -0.202 4.117 4.320 -0.002 0.000 0.262 251 K C 0.936 177.375 176.600 -0.268 0.000 1.024 251 K CA 0.950 56.896 56.287 -0.569 0.000 0.748 251 K CB -1.565 30.465 32.500 -0.784 0.000 1.247 251 K HN 1.442 nan 8.250 nan 0.000 0.482 252 G N -0.809 107.897 108.800 -0.157 0.000 2.184 252 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.264 252 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.264 252 G C -0.139 174.727 174.900 -0.057 0.000 0.975 252 G CA 0.619 45.668 45.100 -0.085 0.000 0.642 252 G HN 0.296 nan 8.290 nan 0.000 0.536 253 Q N 0.629 120.396 119.800 -0.055 0.000 2.266 253 Q HA 0.500 4.839 4.340 -0.002 0.000 0.261 253 Q C -2.450 173.564 176.000 0.023 0.000 0.985 253 Q CA -2.177 53.614 55.803 -0.021 0.000 0.873 253 Q CB 1.956 30.675 28.738 -0.032 0.000 1.306 253 Q HN 0.252 nan 8.270 nan 0.000 0.447 254 P HA 0.044 nan 4.420 nan 0.000 0.269 254 P C -0.355 176.978 177.300 0.054 0.000 1.209 254 P CA 0.017 63.139 63.100 0.036 0.000 0.776 254 P CB 0.590 32.302 31.700 0.019 0.000 0.876 255 S N 1.776 117.530 115.700 0.089 0.000 2.572 255 S HA 0.091 4.560 4.470 -0.002 0.000 0.279 255 S C 0.435 175.049 174.600 0.022 0.000 1.341 255 S CA -0.069 58.181 58.200 0.084 0.000 1.043 255 S CB -0.066 63.236 63.200 0.170 0.000 0.887 255 S HN 0.284 nan 8.310 nan 0.000 0.516 256 K N 3.101 123.484 120.400 -0.029 0.000 2.606 256 K HA 0.268 4.587 4.320 -0.002 0.000 0.196 256 K C -2.665 173.932 176.600 -0.006 0.000 1.048 256 K CA -1.660 54.611 56.287 -0.028 0.000 1.017 256 K CB 1.126 33.591 32.500 -0.059 0.000 1.413 256 K HN 0.405 nan 8.250 nan 0.000 0.568 257 P HA 0.026 nan 4.420 nan 0.000 0.271 257 P C -0.431 176.989 177.300 0.200 0.000 1.218 257 P CA -0.303 62.848 63.100 0.085 0.000 0.780 257 P CB 0.545 32.260 31.700 0.024 0.000 0.901 258 F N 1.227 121.324 119.950 0.244 0.000 2.484 258 F HA 0.073 4.599 4.527 -0.002 0.000 0.360 258 F C 0.718 176.650 175.800 0.221 0.000 1.101 258 F CA -0.141 58.008 58.000 0.249 0.000 1.251 258 F CB 0.371 39.536 39.000 0.276 0.000 1.132 258 F HN -0.015 nan 8.300 nan 0.000 0.570 259 V N 3.796 123.997 119.914 0.479 0.000 2.407 259 V HA 0.621 4.740 4.120 -0.002 0.000 0.278 259 V C 0.476 176.818 176.094 0.415 0.000 1.037 259 V CA -0.582 61.926 62.300 0.347 0.000 0.900 259 V CB 1.069 33.007 31.823 0.193 0.000 0.983 259 V HN 0.868 nan 8.190 nan 0.000 0.459 260 G N 3.191 112.229 108.800 0.398 0.000 2.420 260 G HA2 0.608 4.567 3.960 -0.002 0.000 0.331 260 G HA3 0.608 4.567 3.960 -0.002 0.000 0.331 260 G C -1.208 173.905 174.900 0.355 0.000 1.168 260 G CA -0.510 44.830 45.100 0.399 0.000 0.936 260 G HN 0.527 nan 8.290 nan 0.000 0.479 261 V N 2.807 122.985 119.914 0.441 0.000 2.313 261 V HA 0.227 4.346 4.120 -0.002 0.000 0.278 261 V C 0.094 176.287 176.094 0.165 0.000 1.017 261 V CA -0.747 61.676 62.300 0.205 0.000 0.823 261 V CB 1.046 32.874 31.823 0.009 0.000 1.010 261 V HN 0.710 nan 8.190 nan 0.000 0.443 262 L N 5.803 127.096 121.223 0.117 0.000 2.513 262 L HA 0.354 4.693 4.340 -0.002 0.000 0.272 262 L C 0.323 177.237 176.870 0.073 0.000 1.187 262 L CA 1.378 56.277 54.840 0.098 0.000 0.895 262 L CB 0.566 42.696 42.059 0.118 0.000 1.147 262 L HN 0.732 nan 8.230 nan 0.000 0.483 263 S N 3.338 119.051 115.700 0.022 0.000 2.569 263 S HA 0.893 5.362 4.470 -0.002 0.000 0.280 263 S C -0.894 173.527 174.600 -0.299 0.000 1.111 263 S CA -0.372 57.704 58.200 -0.206 0.000 0.887 263 S CB 1.860 64.749 63.200 -0.518 0.000 1.095 263 S HN 0.911 nan 8.310 nan 0.000 0.476 264 A N 1.324 123.892 122.820 -0.420 0.000 2.311 264 A HA 0.791 5.110 4.320 -0.002 0.000 0.306 264 A C 0.174 177.648 177.584 -0.184 0.000 1.189 264 A CA -0.592 51.093 52.037 -0.587 0.000 0.791 264 A CB 0.537 18.928 19.000 -1.015 0.000 1.172 264 A HN 0.915 nan 8.150 nan 0.000 0.481 265 G N 1.139 109.972 108.800 0.054 0.000 2.410 265 G HA2 0.587 4.546 3.960 -0.002 0.000 0.330 265 G HA3 0.587 4.546 3.960 -0.002 0.000 0.330 265 G C -0.553 174.400 174.900 0.088 0.000 1.142 265 G CA -0.621 44.607 45.100 0.213 0.000 0.902 265 G HN 0.682 nan 8.290 nan 0.000 0.491 266 I N 1.666 122.303 120.570 0.111 0.000 2.354 266 I HA 0.128 4.297 4.170 -0.002 0.000 0.292 266 I C -0.001 176.169 176.117 0.088 0.000 0.989 266 I CA -0.970 60.378 61.300 0.080 0.000 1.188 266 I CB 1.577 39.637 38.000 0.100 0.000 1.342 266 I HN 0.337 nan 8.210 nan 0.000 0.457 267 N N 4.693 123.437 118.700 0.072 0.000 2.447 267 N HA 0.021 4.760 4.740 -0.002 0.000 0.263 267 N C 0.932 176.475 175.510 0.055 0.000 1.226 267 N CA 0.323 53.439 53.050 0.110 0.000 0.906 267 N CB 1.484 40.010 38.487 0.064 0.000 1.060 267 N HN 0.795 nan 8.380 nan 0.000 0.468 268 A N 4.011 126.865 122.820 0.055 0.000 2.032 268 A HA -0.120 4.199 4.320 -0.002 0.000 0.221 268 A C 1.814 179.396 177.584 -0.004 0.000 1.165 268 A CA 1.922 53.975 52.037 0.027 0.000 0.645 268 A CB -0.475 18.538 19.000 0.022 0.000 0.807 268 A HN 0.759 nan 8.150 nan 0.000 0.453 269 A N -0.912 121.890 122.820 -0.030 0.000 2.251 269 A HA 0.362 4.681 4.320 -0.002 0.000 0.209 269 A C 1.316 178.876 177.584 -0.039 0.000 1.187 269 A CA 0.672 52.681 52.037 -0.047 0.000 0.823 269 A CB -0.428 18.521 19.000 -0.085 0.000 0.846 269 A HN 0.423 nan 8.150 nan 0.000 0.486 270 S N 1.171 116.856 115.700 -0.026 0.000 2.533 270 S HA 0.280 4.749 4.470 -0.002 0.000 0.282 270 S C -1.353 173.240 174.600 -0.012 0.000 1.304 270 S CA -0.912 57.274 58.200 -0.024 0.000 1.063 270 S CB 0.775 63.966 63.200 -0.015 0.000 0.881 270 S HN 0.313 nan 8.310 nan 0.000 0.493 271 P HA 0.173 nan 4.420 nan 0.000 0.257 271 P C -0.338 176.965 177.300 0.004 0.000 1.281 271 P CA 0.120 63.217 63.100 -0.006 0.000 0.826 271 P CB 0.039 31.733 31.700 -0.010 0.000 1.237 272 N N 0.396 119.098 118.700 0.005 0.000 2.401 272 N HA 0.122 4.861 4.740 -0.002 0.000 0.264 272 N C 0.952 176.477 175.510 0.026 0.000 1.238 272 N CA -0.198 52.861 53.050 0.016 0.000 0.889 272 N CB 0.500 38.992 38.487 0.008 0.000 1.196 272 N HN 0.199 nan 8.380 nan 0.000 0.511 273 K N 0.703 121.121 120.400 0.029 0.000 2.147 273 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 273 K C 1.001 177.634 176.600 0.056 0.000 1.049 273 K CA 1.215 57.528 56.287 0.043 0.000 0.936 273 K CB 0.298 32.825 32.500 0.044 0.000 0.722 273 K HN 0.062 nan 8.250 nan 0.000 0.446 274 E N 0.765 120.998 120.200 0.054 0.000 2.158 274 E HA -0.021 4.328 4.350 -0.002 0.000 0.191 274 E C 1.790 178.441 176.600 0.085 0.000 0.982 274 E CA 0.530 56.968 56.400 0.064 0.000 0.823 274 E CB -0.006 29.728 29.700 0.056 0.000 0.766 274 E HN 0.174 nan 8.360 nan 0.000 0.468 275 L N 0.065 121.345 121.223 0.095 0.000 2.093 275 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 275 L C 2.323 179.247 176.870 0.090 0.000 1.085 275 L CA 1.029 55.963 54.840 0.157 0.000 0.755 275 L CB -0.458 41.695 42.059 0.157 0.000 0.904 275 L HN 0.151 nan 8.230 nan 0.000 0.435 276 A N 0.368 123.209 122.820 0.036 0.000 1.877 276 A HA -0.277 4.043 4.320 -0.002 0.000 0.216 276 A C 2.385 179.972 177.584 0.005 0.000 1.186 276 A CA 2.118 54.161 52.037 0.010 0.000 0.620 276 A CB -0.480 18.534 19.000 0.022 0.000 0.822 276 A HN 0.349 nan 8.150 nan 0.000 0.443 277 K N -0.222 120.189 120.400 0.020 0.000 2.032 277 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 277 K C 2.092 178.632 176.600 -0.099 0.000 1.048 277 K CA 1.804 58.071 56.287 -0.033 0.000 0.927 277 K CB -0.223 32.311 32.500 0.057 0.000 0.712 277 K HN 0.619 nan 8.250 nan 0.000 0.441 278 E N -0.378 119.836 120.200 0.023 0.000 2.051 278 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 278 E C 1.906 178.560 176.600 0.090 0.000 0.991 278 E CA 1.265 57.730 56.400 0.108 0.000 0.799 278 E CB -0.225 29.642 29.700 0.278 0.000 0.748 278 E HN 0.390 nan 8.360 nan 0.000 0.449 279 F N 1.278 121.062 119.950 -0.277 0.000 2.102 279 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 279 F C 1.930 177.590 175.800 -0.234 0.000 1.105 279 F CA 1.449 59.103 58.000 -0.576 0.000 1.239 279 F CB -0.262 38.159 39.000 -0.965 0.000 0.991 279 F HN 0.000 nan 8.300 nan 0.000 0.474 280 L N -0.071 120.963 121.223 -0.315 0.000 2.027 280 L HA -0.182 4.157 4.340 -0.002 0.000 0.206 280 L C 2.458 179.036 176.870 -0.487 0.000 1.074 280 L CA 1.787 56.350 54.840 -0.461 0.000 0.745 280 L CB -0.741 40.963 42.059 -0.593 0.000 0.898 280 L HN 0.180 nan 8.230 nan 0.000 0.433 281 E N -0.173 119.697 120.200 -0.549 0.000 2.072 281 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 281 E C 1.493 177.992 176.600 -0.168 0.000 0.982 281 E CA 0.938 56.985 56.400 -0.587 0.000 0.803 281 E CB 0.045 29.212 29.700 -0.887 0.000 0.755 281 E HN 0.466 nan 8.360 nan 0.000 0.453 282 N N -1.002 117.643 118.700 -0.092 0.000 2.282 282 N HA 0.028 4.767 4.740 -0.002 0.000 0.185 282 N C 0.676 176.060 175.510 -0.210 0.000 1.099 282 N CA 0.573 53.599 53.050 -0.040 0.000 0.878 282 N CB 0.362 38.895 38.487 0.075 0.000 0.993 282 N HN 0.179 nan 8.380 nan 0.000 0.481 283 Y N -0.331 119.842 120.300 -0.211 0.000 2.697 283 Y HA 0.236 4.785 4.550 -0.002 0.000 0.268 283 Y C 1.796 177.485 175.900 -0.353 0.000 1.092 283 Y CA -0.228 57.718 58.100 -0.257 0.000 1.304 283 Y CB -0.412 37.881 38.460 -0.278 0.000 1.446 283 Y HN -0.135 nan 8.280 nan 0.000 0.491 284 L N 0.312 121.281 121.223 -0.422 0.000 2.023 284 L HA 0.026 4.365 4.340 -0.002 0.000 0.205 284 L C 0.874 177.665 176.870 -0.131 0.000 1.073 284 L CA 1.826 56.479 54.840 -0.311 0.000 0.745 284 L CB -0.686 41.166 42.059 -0.346 0.000 0.900 284 L HN 0.134 nan 8.230 nan 0.000 0.435 285 L N 1.318 122.494 121.223 -0.077 0.000 2.672 285 L HA 0.166 4.505 4.340 -0.002 0.000 0.238 285 L C -0.004 176.885 176.870 0.032 0.000 1.392 285 L CA -0.079 54.785 54.840 0.040 0.000 1.238 285 L CB -1.362 40.827 42.059 0.217 0.000 1.548 285 L HN 0.424 nan 8.230 nan 0.000 0.423 286 T N -6.515 108.005 114.554 -0.057 0.000 2.887 286 T HA 0.300 4.649 4.350 -0.002 0.000 0.292 286 T C 0.595 175.201 174.700 -0.158 0.000 1.087 286 T CA -0.862 61.187 62.100 -0.085 0.000 1.009 286 T CB 2.028 70.823 68.868 -0.121 0.000 1.203 286 T HN -0.056 nan 8.240 nan 0.000 0.518 287 D N 0.625 120.926 120.400 -0.166 0.000 2.117 287 D HA -0.066 4.573 4.640 -0.002 0.000 0.197 287 D C 1.810 177.851 176.300 -0.432 0.000 0.987 287 D CA 1.548 55.361 54.000 -0.312 0.000 0.829 287 D CB -0.090 40.635 40.800 -0.125 0.000 0.961 287 D HN 0.748 nan 8.370 nan 0.000 0.460 288 E N 0.265 120.323 120.200 -0.236 0.000 2.072 288 E HA -0.021 4.328 4.350 -0.002 0.000 0.191 288 E C 2.191 178.690 176.600 -0.169 0.000 0.985 288 E CA 1.161 57.456 56.400 -0.176 0.000 0.801 288 E CB -0.683 28.957 29.700 -0.102 0.000 0.750 288 E HN 0.295 nan 8.360 nan 0.000 0.452 289 G N 1.033 109.737 108.800 -0.161 0.000 2.414 289 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.215 289 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.215 289 G C 1.555 176.378 174.900 -0.129 0.000 1.188 289 G CA 0.631 45.662 45.100 -0.114 0.000 0.783 289 G HN 0.138 nan 8.290 nan 0.000 0.537 290 L N 0.346 121.450 121.223 -0.198 0.000 2.083 290 L HA -0.067 4.272 4.340 -0.002 0.000 0.209 290 L C 2.752 179.509 176.870 -0.190 0.000 1.083 290 L CA 1.513 56.258 54.840 -0.159 0.000 0.752 290 L CB -0.417 41.575 42.059 -0.113 0.000 0.899 290 L HN 0.390 nan 8.230 nan 0.000 0.433 291 E N 0.659 120.598 120.200 -0.436 0.000 2.085 291 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 291 E C 2.232 178.812 176.600 -0.033 0.000 0.994 291 E CA 1.316 57.591 56.400 -0.209 0.000 0.801 291 E CB 0.002 29.557 29.700 -0.242 0.000 0.743 291 E HN 0.455 nan 8.360 nan 0.000 0.453 292 A N 0.523 123.311 122.820 -0.053 0.000 1.908 292 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 292 A C 2.406 179.994 177.584 0.007 0.000 1.181 292 A CA 1.682 53.715 52.037 -0.006 0.000 0.627 292 A CB -0.678 18.324 19.000 0.003 0.000 0.818 292 A HN 0.240 nan 8.150 nan 0.000 0.445 293 V N 0.402 120.319 119.914 0.004 0.000 2.379 293 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 293 V C 2.365 178.478 176.094 0.032 0.000 1.044 293 V CA 2.219 64.523 62.300 0.006 0.000 1.036 293 V CB -1.106 30.719 31.823 0.004 0.000 0.664 293 V HN 0.709 nan 8.190 nan 0.000 0.453 294 N N 0.283 119.030 118.700 0.079 0.000 2.166 294 N HA -0.163 4.576 4.740 -0.002 0.000 0.186 294 N C 1.789 177.367 175.510 0.113 0.000 1.019 294 N CA 1.315 54.443 53.050 0.130 0.000 0.856 294 N CB -0.148 38.489 38.487 0.250 0.000 0.993 294 N HN 0.407 nan 8.380 nan 0.000 0.426 295 K N -0.290 120.167 120.400 0.094 0.000 2.148 295 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 295 K C 1.202 177.832 176.600 0.050 0.000 1.050 295 K CA 1.152 57.487 56.287 0.079 0.000 0.942 295 K CB -0.081 32.457 32.500 0.063 0.000 0.724 295 K HN 0.289 nan 8.250 nan 0.000 0.446 296 D N 0.752 121.163 120.400 0.019 0.000 2.084 296 D HA -0.044 4.595 4.640 -0.002 0.000 0.199 296 D C -0.227 176.063 176.300 -0.016 0.000 0.981 296 D CA 1.379 55.364 54.000 -0.025 0.000 0.841 296 D CB 0.364 41.117 40.800 -0.078 0.000 0.997 296 D HN -0.170 nan 8.370 nan 0.000 0.454 297 K N -0.428 119.969 120.400 -0.005 0.000 2.565 297 K HA 0.453 4.772 4.320 -0.002 0.000 0.249 297 K C -2.682 173.941 176.600 0.039 0.000 0.958 297 K CA -1.976 54.325 56.287 0.023 0.000 0.806 297 K CB 2.615 35.126 32.500 0.019 0.000 1.194 297 K HN -0.095 nan 8.250 nan 0.000 0.434 298 P HA 0.046 nan 4.420 nan 0.000 0.265 298 P C 0.157 177.435 177.300 -0.036 0.000 1.193 298 P CA 0.063 63.173 63.100 0.017 0.000 0.765 298 P CB 0.602 32.313 31.700 0.019 0.000 0.823 299 L N 1.805 123.050 121.223 0.037 0.000 2.270 299 L HA 0.173 4.512 4.340 -0.002 0.000 0.210 299 L C 1.468 178.363 176.870 0.042 0.000 1.104 299 L CA 1.191 56.070 54.840 0.066 0.000 0.804 299 L CB -0.693 41.434 42.059 0.113 0.000 0.937 299 L HN 0.746 nan 8.230 nan 0.000 0.450 300 G N -0.340 108.457 108.800 -0.005 0.000 2.445 300 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.212 300 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.212 300 G C -0.468 174.478 174.900 0.078 0.000 1.217 300 G CA -0.398 44.715 45.100 0.022 0.000 1.002 300 G HN 0.325 nan 8.290 nan 0.000 0.574 301 A N 0.440 123.302 122.820 0.071 0.000 2.350 301 A HA 0.695 5.014 4.320 -0.002 0.000 0.293 301 A C 0.930 178.556 177.584 0.070 0.000 1.231 301 A CA 0.565 52.623 52.037 0.035 0.000 0.883 301 A CB -0.252 18.729 19.000 -0.033 0.000 1.133 301 A HN 2.286 nan 8.150 nan 0.000 0.533 302 V N 0.791 120.762 119.914 0.096 0.000 2.924 302 V HA 0.516 4.635 4.120 -0.002 0.000 0.305 302 V C 1.231 177.436 176.094 0.185 0.000 1.073 302 V CA 0.238 62.624 62.300 0.144 0.000 1.098 302 V CB 0.636 32.579 31.823 0.200 0.000 1.000 302 V HN 1.084 nan 8.190 nan 0.000 0.484 303 A N 3.341 126.242 122.820 0.134 0.000 2.014 303 A HA 0.144 4.463 4.320 -0.002 0.000 0.218 303 A C 1.196 178.763 177.584 -0.028 0.000 1.163 303 A CA 0.709 52.809 52.037 0.106 0.000 0.652 303 A CB -0.484 18.480 19.000 -0.061 0.000 0.808 303 A HN 1.009 nan 8.150 nan 0.000 0.449 304 L N 0.890 122.098 121.223 -0.026 0.000 2.385 304 L HA 0.185 4.524 4.340 -0.002 0.000 0.281 304 L C 1.050 177.837 176.870 -0.139 0.000 1.106 304 L CA 0.145 54.920 54.840 -0.108 0.000 0.856 304 L CB 0.316 42.372 42.059 -0.005 0.000 1.186 304 L HN 0.262 nan 8.230 nan 0.000 0.453 305 K N 1.585 121.745 120.400 -0.400 0.000 2.044 305 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 305 K C 1.985 178.523 176.600 -0.102 0.000 1.049 305 K CA 1.870 57.892 56.287 -0.442 0.000 0.927 305 K CB -0.209 31.974 32.500 -0.528 0.000 0.713 305 K HN 0.894 nan 8.250 nan 0.000 0.443 306 S N 0.283 115.946 115.700 -0.062 0.000 2.382 306 S HA -0.211 4.258 4.470 -0.002 0.000 0.228 306 S C 2.040 176.704 174.600 0.107 0.000 1.027 306 S CA 1.024 59.233 58.200 0.016 0.000 0.991 306 S CB -0.544 62.664 63.200 0.013 0.000 0.823 306 S HN 0.347 nan 8.310 nan 0.000 0.469 307 Y N 2.297 122.583 120.300 -0.023 0.000 2.314 307 Y HA 0.174 4.723 4.550 -0.001 0.000 0.294 307 Y C 2.437 178.358 175.900 0.035 0.000 1.119 307 Y CA 1.164 59.268 58.100 0.006 0.000 1.179 307 Y CB -0.554 37.910 38.460 0.007 0.000 1.025 307 Y HN 0.314 nan 8.280 nan 0.000 0.541 308 E N 0.831 121.035 120.200 0.007 0.000 2.153 308 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 308 E C 1.794 178.367 176.600 -0.045 0.000 0.988 308 E CA 1.787 58.177 56.400 -0.017 0.000 0.811 308 E CB -0.205 29.616 29.700 0.203 0.000 0.746 308 E HN 0.606 nan 8.360 nan 0.000 0.466 309 E N 0.056 120.254 120.200 -0.004 0.000 2.160 309 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 309 E C 1.937 178.506 176.600 -0.052 0.000 0.991 309 E CA 1.381 57.775 56.400 -0.009 0.000 0.810 309 E CB -0.077 29.631 29.700 0.013 0.000 0.742 309 E HN 0.470 nan 8.360 nan 0.000 0.466 310 E N 0.338 120.478 120.200 -0.101 0.000 2.112 310 E HA -0.085 4.264 4.350 -0.002 0.000 0.190 310 E C 2.052 178.546 176.600 -0.176 0.000 0.979 310 E CA 0.586 56.913 56.400 -0.121 0.000 0.814 310 E CB 0.068 29.703 29.700 -0.108 0.000 0.762 310 E HN 0.260 nan 8.360 nan 0.000 0.460 311 L N 0.565 121.626 121.223 -0.271 0.000 2.341 311 L HA 0.061 4.400 4.340 -0.002 0.000 0.214 311 L C 2.505 179.313 176.870 -0.103 0.000 1.115 311 L CA 0.277 54.995 54.840 -0.203 0.000 0.820 311 L CB -0.358 41.548 42.059 -0.256 0.000 0.944 311 L HN 0.105 nan 8.230 nan 0.000 0.452 312 A N 1.923 124.689 122.820 -0.090 0.000 1.986 312 A HA -0.253 4.066 4.320 -0.002 0.000 0.220 312 A C 2.279 179.827 177.584 -0.059 0.000 1.171 312 A CA 2.123 54.120 52.037 -0.067 0.000 0.640 312 A CB -0.438 18.527 19.000 -0.057 0.000 0.811 312 A HN 0.582 nan 8.150 nan 0.000 0.451 313 K N -0.230 120.135 120.400 -0.059 0.000 2.442 313 K HA -0.068 4.251 4.320 -0.002 0.000 0.198 313 K C 0.118 176.681 176.600 -0.062 0.000 1.042 313 K CA 0.827 57.081 56.287 -0.054 0.000 0.958 313 K CB -0.217 32.254 32.500 -0.048 0.000 0.766 313 K HN 0.271 nan 8.250 nan 0.000 0.474 314 D N 2.051 122.413 120.400 -0.064 0.000 2.358 314 D HA 0.077 4.716 4.640 -0.002 0.000 0.258 314 D C -1.684 174.557 176.300 -0.098 0.000 1.223 314 D CA -2.489 51.464 54.000 -0.079 0.000 0.886 314 D CB 1.517 42.284 40.800 -0.054 0.000 1.120 314 D HN -0.077 nan 8.370 nan 0.000 0.482 315 P HA -0.123 nan 4.420 nan 0.000 0.217 315 P C 1.100 178.304 177.300 -0.160 0.000 1.148 315 P CA 1.114 64.137 63.100 -0.128 0.000 0.828 315 P CB 0.255 31.869 31.700 -0.144 0.000 0.783 316 R N -0.859 119.478 120.500 -0.273 0.000 2.092 316 R HA 0.008 4.347 4.340 -0.002 0.000 0.231 316 R C 2.325 178.559 176.300 -0.111 0.000 1.119 316 R CA 1.037 56.872 56.100 -0.441 0.000 0.970 316 R CB -0.752 28.863 30.300 -1.141 0.000 0.864 316 R HN 0.254 nan 8.270 nan 0.000 0.440 317 I N 0.577 121.153 120.570 0.009 0.000 2.353 317 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 317 I C 2.569 178.718 176.117 0.055 0.000 1.119 317 I CA 0.925 62.306 61.300 0.136 0.000 1.417 317 I CB -0.372 37.682 38.000 0.091 0.000 1.078 317 I HN 0.171 nan 8.210 nan 0.000 0.421 318 A N 0.983 123.800 122.820 -0.005 0.000 1.908 318 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 318 A C 2.555 180.143 177.584 0.007 0.000 1.181 318 A CA 1.997 54.024 52.037 -0.017 0.000 0.627 318 A CB -0.823 18.154 19.000 -0.038 0.000 0.818 318 A HN 0.427 nan 8.150 nan 0.000 0.445 319 A N -1.072 121.753 122.820 0.009 0.000 1.902 319 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 319 A C 2.304 179.933 177.584 0.075 0.000 1.181 319 A CA 2.290 54.345 52.037 0.029 0.000 0.623 319 A CB -1.297 17.711 19.000 0.013 0.000 0.818 319 A HN 0.441 nan 8.150 nan 0.000 0.443 320 T N 0.117 114.748 114.554 0.129 0.000 2.684 320 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 320 T C 1.923 176.698 174.700 0.126 0.000 1.036 320 T CA 1.708 63.904 62.100 0.160 0.000 1.148 320 T CB -0.247 68.756 68.868 0.225 0.000 0.863 320 T HN 0.289 nan 8.240 nan 0.000 0.436 321 M N 0.920 120.579 119.600 0.098 0.000 2.254 321 M HA 0.054 4.533 4.480 -0.002 0.000 0.265 321 M C 2.275 178.644 176.300 0.116 0.000 1.066 321 M CA 1.060 56.422 55.300 0.104 0.000 1.123 321 M CB -0.992 31.605 32.600 -0.006 0.000 1.388 321 M HN 0.388 nan 8.290 nan 0.000 0.425 322 E N 0.582 120.822 120.200 0.067 0.000 2.051 322 E HA -0.200 4.149 4.350 -0.002 0.000 0.192 322 E C 1.716 178.350 176.600 0.056 0.000 0.991 322 E CA 1.067 57.498 56.400 0.052 0.000 0.799 322 E CB 0.144 29.858 29.700 0.024 0.000 0.748 322 E HN 0.435 nan 8.360 nan 0.000 0.449 323 N N 0.495 119.230 118.700 0.058 0.000 2.120 323 N HA -0.162 4.577 4.740 -0.002 0.000 0.188 323 N C 1.726 177.270 175.510 0.058 0.000 1.024 323 N CA 1.278 54.358 53.050 0.051 0.000 0.852 323 N CB -0.351 38.167 38.487 0.051 0.000 1.003 323 N HN 0.229 nan 8.380 nan 0.000 0.424 324 A N 1.271 124.145 122.820 0.090 0.000 1.902 324 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 324 A C 2.166 179.717 177.584 -0.056 0.000 1.181 324 A CA 1.328 53.402 52.037 0.061 0.000 0.623 324 A CB -0.588 18.533 19.000 0.202 0.000 0.818 324 A HN 0.352 nan 8.150 nan 0.000 0.443 325 Q N -0.494 119.332 119.800 0.044 0.000 2.167 325 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 325 Q C 1.860 177.850 176.000 -0.016 0.000 0.970 325 Q CA 1.598 57.405 55.803 0.008 0.000 0.855 325 Q CB -0.138 28.663 28.738 0.104 0.000 0.911 325 Q HN 0.637 nan 8.270 nan 0.000 0.438 326 K N -0.056 120.349 120.400 0.008 0.000 2.366 326 K HA 0.016 4.335 4.320 -0.002 0.000 0.198 326 K C 1.018 177.623 176.600 0.009 0.000 1.044 326 K CA 0.596 56.890 56.287 0.010 0.000 0.973 326 K CB 0.207 32.717 32.500 0.017 0.000 0.767 326 K HN 0.165 nan 8.250 nan 0.000 0.475 327 G N 0.454 109.256 108.800 0.004 0.000 2.641 327 G HA2 0.259 4.218 3.960 -0.002 0.000 0.239 327 G HA3 0.259 4.218 3.960 -0.002 0.000 0.239 327 G C -0.645 174.275 174.900 0.034 0.000 1.402 327 G CA -0.425 44.693 45.100 0.031 0.000 1.046 327 G HN -0.065 nan 8.290 nan 0.000 0.565 328 E N -1.063 119.211 120.200 0.123 0.000 2.356 328 E HA 0.271 4.620 4.350 -0.002 0.000 0.275 328 E C -1.159 175.627 176.600 0.310 0.000 0.904 328 E CA -0.846 55.662 56.400 0.180 0.000 0.757 328 E CB 2.923 32.794 29.700 0.286 0.000 1.232 328 E HN 0.299 nan 8.360 nan 0.000 0.442 329 I N 1.727 122.378 120.570 0.135 0.000 2.752 329 I HA -0.014 4.155 4.170 -0.002 0.000 0.287 329 I C 0.391 176.666 176.117 0.265 0.000 1.188 329 I CA 0.335 61.737 61.300 0.170 0.000 1.427 329 I CB 0.245 38.223 38.000 -0.037 0.000 1.365 329 I HN 0.493 nan 8.210 nan 0.000 0.585 330 M N 8.904 128.609 119.600 0.176 0.000 2.245 330 M HA 0.188 4.667 4.480 -0.002 0.000 0.344 330 M C -2.044 174.213 176.300 -0.072 0.000 1.170 330 M CA -1.230 53.885 55.300 -0.308 0.000 1.135 330 M CB -0.009 32.301 32.600 -0.483 0.000 1.574 330 M HN 0.416 nan 8.290 nan 0.000 0.452 331 P HA 0.022 nan 4.420 nan 0.000 0.269 331 P C -0.362 176.782 177.300 -0.261 0.000 1.215 331 P CA -0.025 62.819 63.100 -0.428 0.000 0.780 331 P CB 0.369 31.551 31.700 -0.863 0.000 0.898 332 N N 1.836 120.461 118.700 -0.125 0.000 2.204 332 N HA 0.034 4.773 4.740 -0.002 0.000 0.219 332 N C 0.351 175.833 175.510 -0.047 0.000 1.151 332 N CA -0.236 52.797 53.050 -0.028 0.000 0.867 332 N CB -0.682 37.906 38.487 0.168 0.000 1.043 332 N HN 0.405 nan 8.380 nan 0.000 0.516 333 I N -2.128 118.359 120.570 -0.139 0.000 2.892 333 I HA 0.221 4.390 4.170 -0.002 0.000 0.287 333 I C -1.525 174.517 176.117 -0.125 0.000 1.205 333 I CA -1.434 59.813 61.300 -0.089 0.000 1.409 333 I CB 0.347 38.203 38.000 -0.240 0.000 1.367 333 I HN -0.296 nan 8.210 nan 0.000 0.597 334 P HA -0.190 nan 4.420 nan 0.000 0.219 334 P C 1.244 178.495 177.300 -0.082 0.000 1.146 334 P CA 1.197 64.237 63.100 -0.099 0.000 0.808 334 P CB 0.026 31.698 31.700 -0.048 0.000 0.779 335 Q N -1.465 118.254 119.800 -0.136 0.000 2.488 335 Q HA -0.028 4.311 4.340 -0.002 0.000 0.211 335 Q C 1.811 177.873 176.000 0.104 0.000 0.967 335 Q CA 0.953 56.705 55.803 -0.085 0.000 0.926 335 Q CB -0.768 27.761 28.738 -0.347 0.000 0.992 335 Q HN 0.093 nan 8.270 nan 0.000 0.506 336 M N -1.012 118.614 119.600 0.044 0.000 2.213 336 M HA -0.130 4.349 4.480 -0.002 0.000 0.263 336 M C 1.938 178.389 176.300 0.251 0.000 1.062 336 M CA 1.220 56.599 55.300 0.131 0.000 1.105 336 M CB -0.894 31.709 32.600 0.004 0.000 1.385 336 M HN 0.119 nan 8.290 nan 0.000 0.417 337 S N 0.903 116.712 115.700 0.182 0.000 2.359 337 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 337 S C 2.065 176.809 174.600 0.240 0.000 1.035 337 S CA 1.476 59.798 58.200 0.204 0.000 1.018 337 S CB -0.338 62.906 63.200 0.072 0.000 0.876 337 S HN 0.591 nan 8.310 nan 0.000 0.448 338 A N 0.767 123.706 122.820 0.198 0.000 1.930 338 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 338 A C 1.889 179.630 177.584 0.263 0.000 1.175 338 A CA 1.308 53.470 52.037 0.209 0.000 0.627 338 A CB -0.790 18.310 19.000 0.167 0.000 0.815 338 A HN 0.526 nan 8.150 nan 0.000 0.443 339 F N -0.762 119.261 119.950 0.122 0.000 2.075 339 F HA -0.191 4.335 4.527 -0.002 0.000 0.297 339 F C 2.036 177.824 175.800 -0.021 0.000 1.113 339 F CA 1.798 59.766 58.000 -0.053 0.000 1.218 339 F CB -0.592 38.244 39.000 -0.273 0.000 0.984 339 F HN 0.383 nan 8.300 nan 0.000 0.472 340 W N -1.146 120.122 121.300 -0.053 0.000 2.358 340 W HA -0.221 4.438 4.660 -0.002 0.000 0.303 340 W C 2.493 178.961 176.519 -0.085 0.000 1.208 340 W CA 1.249 58.492 57.345 -0.170 0.000 1.274 340 W CB -0.907 28.590 29.460 0.063 0.000 1.138 340 W HN 0.193 nan 8.180 nan 0.000 0.515 341 Y N 1.088 121.484 120.300 0.161 0.000 2.128 341 Y HA -0.293 4.256 4.550 -0.002 0.000 0.284 341 Y C 2.341 178.259 175.900 0.029 0.000 1.154 341 Y CA 2.337 60.490 58.100 0.088 0.000 1.149 341 Y CB -0.850 37.656 38.460 0.078 0.000 0.976 341 Y HN -0.085 nan 8.280 nan 0.000 0.505 342 A N -0.809 122.059 122.820 0.081 0.000 1.877 342 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 342 A C 2.308 179.820 177.584 -0.120 0.000 1.186 342 A CA 2.041 54.063 52.037 -0.024 0.000 0.620 342 A CB -1.279 17.738 19.000 0.028 0.000 0.822 342 A HN 0.332 nan 8.150 nan 0.000 0.443 343 V N 0.017 119.805 119.914 -0.209 0.000 2.453 343 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 343 V C 2.605 178.686 176.094 -0.021 0.000 1.048 343 V CA 2.054 64.260 62.300 -0.157 0.000 1.049 343 V CB -0.827 30.791 31.823 -0.342 0.000 0.672 343 V HN 0.666 nan 8.190 nan 0.000 0.457 344 R N 0.253 120.749 120.500 -0.006 0.000 2.073 344 R HA -0.180 4.159 4.340 -0.002 0.000 0.234 344 R C 2.331 178.595 176.300 -0.061 0.000 1.134 344 R CA 2.245 58.352 56.100 0.012 0.000 0.952 344 R CB -0.542 29.760 30.300 0.004 0.000 0.850 344 R HN 0.530 nan 8.270 nan 0.000 0.433 345 T N 0.677 115.133 114.554 -0.163 0.000 2.746 345 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 345 T C 1.853 176.506 174.700 -0.078 0.000 1.039 345 T CA 1.371 63.375 62.100 -0.160 0.000 1.142 345 T CB -0.310 68.415 68.868 -0.239 0.000 0.866 345 T HN 0.472 nan 8.240 nan 0.000 0.444 346 A N 0.979 123.765 122.820 -0.057 0.000 1.898 346 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 346 A C 2.604 180.184 177.584 -0.007 0.000 1.181 346 A CA 1.278 53.299 52.037 -0.026 0.000 0.620 346 A CB -0.973 18.016 19.000 -0.018 0.000 0.819 346 A HN 0.352 nan 8.150 nan 0.000 0.442 347 V N 0.145 120.068 119.914 0.015 0.000 2.358 347 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 347 V C 2.414 178.516 176.094 0.013 0.000 1.047 347 V CA 1.987 64.308 62.300 0.035 0.000 1.035 347 V CB -0.659 31.218 31.823 0.091 0.000 0.658 347 V HN 0.560 nan 8.190 nan 0.000 0.452 348 I N 0.368 120.939 120.570 0.003 0.000 2.252 348 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 348 I C 2.354 178.460 176.117 -0.018 0.000 1.102 348 I CA 1.326 62.620 61.300 -0.010 0.000 1.385 348 I CB -0.465 37.524 38.000 -0.018 0.000 1.064 348 I HN 0.334 nan 8.210 nan 0.000 0.414 349 N N 1.034 119.720 118.700 -0.022 0.000 2.188 349 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 349 N C 1.841 177.341 175.510 -0.017 0.000 1.018 349 N CA 1.580 54.617 53.050 -0.021 0.000 0.858 349 N CB -0.296 38.178 38.487 -0.022 0.000 0.989 349 N HN 0.356 nan 8.380 nan 0.000 0.426 350 A N 0.716 123.527 122.820 -0.015 0.000 1.897 350 A HA 0.168 4.487 4.320 -0.002 0.000 0.215 350 A C 2.302 179.874 177.584 -0.020 0.000 1.181 350 A CA 1.557 53.584 52.037 -0.016 0.000 0.620 350 A CB -0.746 18.246 19.000 -0.013 0.000 0.821 350 A HN 0.274 nan 8.150 nan 0.000 0.443 351 A N 0.394 123.202 122.820 -0.020 0.000 1.972 351 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 351 A C 2.412 179.977 177.584 -0.032 0.000 1.169 351 A CA 2.199 54.219 52.037 -0.029 0.000 0.635 351 A CB -0.797 18.184 19.000 -0.030 0.000 0.810 351 A HN 0.985 nan 8.150 nan 0.000 0.446 352 S N -2.147 113.537 115.700 -0.026 0.000 2.496 352 S HA 0.339 4.808 4.470 -0.002 0.000 0.224 352 S C 1.546 176.132 174.600 -0.024 0.000 0.996 352 S CA 1.181 59.366 58.200 -0.026 0.000 0.927 352 S CB -0.261 62.925 63.200 -0.022 0.000 0.774 352 S HN 1.909 nan 8.310 nan 0.000 0.524 353 G N 1.670 110.456 108.800 -0.023 0.000 2.176 353 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.253 353 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.253 353 G C 0.980 175.871 174.900 -0.016 0.000 0.979 353 G CA 0.326 45.414 45.100 -0.021 0.000 0.641 353 G HN 0.507 nan 8.290 nan 0.000 0.530 354 R N -0.259 120.232 120.500 -0.015 0.000 2.115 354 R HA 0.070 4.409 4.340 -0.002 0.000 0.230 354 R C 1.249 177.543 176.300 -0.010 0.000 1.111 354 R CA 1.273 57.365 56.100 -0.012 0.000 0.976 354 R CB 0.050 30.342 30.300 -0.012 0.000 0.870 354 R HN 0.550 nan 8.270 nan 0.000 0.445 355 Q N -0.327 119.466 119.800 -0.011 0.000 2.423 355 Q HA 0.175 4.514 4.340 -0.002 0.000 0.278 355 Q C -0.862 175.132 176.000 -0.009 0.000 1.097 355 Q CA -0.573 55.225 55.803 -0.009 0.000 0.809 355 Q CB 2.584 31.317 28.738 -0.008 0.000 1.391 355 Q HN 0.088 nan 8.270 nan 0.000 0.428 356 T N -2.149 112.401 114.554 -0.007 0.000 2.860 356 T HA 0.113 4.462 4.350 -0.002 0.000 0.299 356 T C 1.358 176.054 174.700 -0.007 0.000 1.045 356 T CA -0.630 61.466 62.100 -0.007 0.000 1.071 356 T CB 0.630 69.496 68.868 -0.003 0.000 0.985 356 T HN 0.347 nan 8.240 nan 0.000 0.537 357 V N 1.581 121.490 119.914 -0.008 0.000 2.282 357 V HA -0.192 3.928 4.120 -0.002 0.000 0.249 357 V C 2.530 178.621 176.094 -0.005 0.000 1.057 357 V CA 2.284 64.580 62.300 -0.008 0.000 1.032 357 V CB -0.838 30.980 31.823 -0.008 0.000 0.645 357 V HN 0.889 nan 8.190 nan 0.000 0.447 358 D N 0.206 120.604 120.400 -0.002 0.000 2.123 358 D HA -0.131 4.508 4.640 -0.002 0.000 0.196 358 D C 2.201 178.501 176.300 0.000 0.000 0.992 358 D CA 1.732 55.731 54.000 -0.001 0.000 0.833 358 D CB -0.418 40.383 40.800 0.002 0.000 0.954 358 D HN 0.457 nan 8.370 nan 0.000 0.455 359 A N 0.905 123.725 122.820 0.000 0.000 1.898 359 A HA 0.008 4.327 4.320 -0.002 0.000 0.216 359 A C 2.305 179.889 177.584 0.001 0.000 1.181 359 A CA 2.160 54.198 52.037 0.002 0.000 0.620 359 A CB -0.768 18.233 19.000 0.001 0.000 0.819 359 A HN 0.228 nan 8.150 nan 0.000 0.442 360 A N -0.245 122.573 122.820 -0.003 0.000 1.877 360 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 360 A C 2.159 179.741 177.584 -0.004 0.000 1.186 360 A CA 1.580 53.614 52.037 -0.005 0.000 0.620 360 A CB -0.601 18.394 19.000 -0.009 0.000 0.822 360 A HN 0.467 nan 8.150 nan 0.000 0.443 361 L N -1.058 120.162 121.223 -0.004 0.000 2.156 361 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 361 L C 3.036 179.905 176.870 -0.001 0.000 1.095 361 L CA 0.710 55.547 54.840 -0.004 0.000 0.770 361 L CB -0.490 41.563 42.059 -0.010 0.000 0.914 361 L HN 0.441 nan 8.230 nan 0.000 0.439 362 A N 0.368 123.189 122.820 0.002 0.000 1.902 362 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 362 A C 2.548 180.140 177.584 0.014 0.000 1.181 362 A CA 1.762 53.803 52.037 0.007 0.000 0.623 362 A CB -0.637 18.369 19.000 0.008 0.000 0.818 362 A HN 0.378 nan 8.150 nan 0.000 0.443 363 A N -0.175 122.653 122.820 0.013 0.000 1.902 363 A HA 0.172 4.491 4.320 -0.002 0.000 0.217 363 A C 2.506 180.104 177.584 0.024 0.000 1.181 363 A CA 2.077 54.126 52.037 0.020 0.000 0.623 363 A CB -1.023 17.987 19.000 0.016 0.000 0.818 363 A HN 1.073 nan 8.150 nan 0.000 0.443 364 A N -0.795 122.031 122.820 0.011 0.000 1.933 364 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 364 A C 2.199 179.795 177.584 0.020 0.000 1.175 364 A CA 1.815 53.855 52.037 0.004 0.000 0.628 364 A CB -0.579 18.409 19.000 -0.021 0.000 0.814 364 A HN 0.683 nan 8.150 nan 0.000 0.444 365 Q N -0.705 119.107 119.800 0.019 0.000 2.050 365 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 365 Q C 2.002 178.035 176.000 0.054 0.000 0.980 365 Q CA 2.176 57.995 55.803 0.027 0.000 0.840 365 Q CB -0.302 28.444 28.738 0.013 0.000 0.898 365 Q HN 0.594 nan 8.270 nan 0.000 0.424 366 T N 1.308 115.892 114.554 0.051 0.000 2.746 366 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 366 T C 1.455 176.203 174.700 0.080 0.000 1.039 366 T CA 1.354 63.491 62.100 0.062 0.000 1.142 366 T CB -0.203 68.695 68.868 0.050 0.000 0.866 366 T HN 0.333 nan 8.240 nan 0.000 0.444 367 N N 0.995 119.744 118.700 0.081 0.000 2.409 367 N HA 0.148 4.887 4.740 -0.002 0.000 0.179 367 N C 1.934 177.527 175.510 0.137 0.000 1.032 367 N CA 0.865 53.977 53.050 0.104 0.000 0.898 367 N CB -0.259 38.293 38.487 0.109 0.000 0.971 367 N HN 0.420 nan 8.380 nan 0.000 0.441 368 A N 0.709 123.613 122.820 0.140 0.000 1.935 368 A HA 0.372 4.691 4.320 -0.002 0.000 0.214 368 A C 1.287 179.064 177.584 0.321 0.000 1.178 368 A CA 0.657 52.823 52.037 0.215 0.000 0.640 368 A CB -0.451 18.637 19.000 0.146 0.000 0.825 368 A HN 0.269 nan 8.150 nan 0.000 0.447 369 A N -0.548 122.418 122.820 0.242 0.000 2.313 369 A HA 0.640 4.959 4.320 -0.002 0.000 0.261 369 A C 0.419 178.122 177.584 0.198 0.000 1.090 369 A CA 0.234 52.436 52.037 0.274 0.000 0.807 369 A CB 0.053 19.164 19.000 0.186 0.000 1.055 369 A HN 1.299 nan 8.150 nan 0.000 0.492 370 A N -0.046 122.875 122.820 0.169 0.000 2.350 370 A HA 0.618 4.937 4.320 -0.002 0.000 0.318 370 A C 0.970 178.605 177.584 0.084 0.000 1.132 370 A CA -0.216 51.880 52.037 0.099 0.000 0.811 370 A CB 0.964 20.001 19.000 0.062 0.000 1.313 370 A HN 0.936 nan 8.150 nan 0.000 0.454 371 K N -0.742 119.695 120.400 0.060 0.000 2.103 371 K HA 0.015 4.334 4.320 -0.002 0.000 0.204 371 K C -0.041 176.586 176.600 0.045 0.000 1.052 371 K CA 1.258 57.575 56.287 0.051 0.000 0.945 371 K CB -0.185 32.339 32.500 0.040 0.000 0.722 371 K HN 0.760 nan 8.250 nan 0.000 0.443 372 C N -0.314 119.008 119.300 0.037 0.000 2.913 372 C HA 0.436 4.895 4.460 -0.002 0.000 0.322 372 C C -0.615 174.388 174.990 0.021 0.000 1.292 372 C CA -1.240 57.794 59.018 0.028 0.000 1.649 372 C CB 1.253 29.004 27.740 0.019 0.000 2.139 372 C HN 0.408 nan 8.230 nan 0.000 0.475 373 N N 0.036 118.744 118.700 0.014 0.000 2.361 373 N HA 0.509 5.248 4.740 -0.002 0.000 0.302 373 N C -0.309 175.199 175.510 -0.004 0.000 1.074 373 N CA 0.111 53.164 53.050 0.004 0.000 0.850 373 N CB 1.613 40.104 38.487 0.008 0.000 1.228 373 N HN 0.769 nan 8.380 nan 0.000 0.491 374 T N 0.820 115.368 114.554 -0.011 0.000 2.770 374 T HA 0.678 5.027 4.350 -0.002 0.000 0.281 374 T C -0.350 174.342 174.700 -0.015 0.000 0.981 374 T CA -0.520 61.574 62.100 -0.011 0.000 0.955 374 T CB 0.184 69.046 68.868 -0.011 0.000 1.060 374 T HN 0.529 nan 8.240 nan 0.000 0.531 375 A N 1.517 124.327 122.820 -0.018 0.000 2.301 375 A HA 0.591 4.910 4.320 -0.002 0.000 0.312 375 A C 0.170 177.735 177.584 -0.033 0.000 1.182 375 A CA -0.551 51.473 52.037 -0.022 0.000 0.826 375 A CB 0.399 19.388 19.000 -0.019 0.000 1.134 375 A HN 0.803 nan 8.150 nan 0.000 0.501 376 T N 2.422 116.956 114.554 -0.034 0.000 2.749 376 T HA 0.393 4.742 4.350 -0.002 0.000 0.287 376 T C 0.513 175.192 174.700 -0.036 0.000 0.970 376 T CA -0.254 61.821 62.100 -0.041 0.000 0.980 376 T CB -0.044 68.802 68.868 -0.038 0.000 0.924 376 T HN 1.015 nan 8.240 nan 0.000 0.456 377 C N 2.366 121.637 119.300 -0.050 0.000 2.700 377 C HA 0.673 5.132 4.460 -0.002 0.000 0.397 377 C C 2.241 177.224 174.990 -0.012 0.000 1.301 377 C CA -0.210 58.787 59.018 -0.035 0.000 2.219 377 C CB -0.628 27.083 27.740 -0.049 0.000 2.699 377 C HN 1.005 nan 8.230 nan 0.000 0.669 378 A N 2.326 125.147 122.820 0.002 0.000 1.908 378 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 378 A C 2.341 179.944 177.584 0.033 0.000 1.181 378 A CA 3.022 55.074 52.037 0.024 0.000 0.627 378 A CB -1.667 17.345 19.000 0.019 0.000 0.818 378 A HN 1.370 nan 8.150 nan 0.000 0.445 379 T N -2.867 111.695 114.554 0.013 0.000 2.788 379 T HA -0.202 4.147 4.350 -0.002 0.000 0.268 379 T C 1.918 176.633 174.700 0.025 0.000 1.044 379 T CA 1.707 63.817 62.100 0.017 0.000 1.139 379 T CB -0.295 68.572 68.868 -0.001 0.000 0.867 379 T HN 0.395 nan 8.240 nan 0.000 0.454 380 Q N 1.209 121.011 119.800 0.003 0.000 2.123 380 Q HA 0.145 4.484 4.340 -0.002 0.000 0.199 380 Q C 2.423 178.448 176.000 0.042 0.000 0.966 380 Q CA 1.270 57.076 55.803 0.005 0.000 0.845 380 Q CB -0.359 28.346 28.738 -0.056 0.000 0.907 380 Q HN 0.624 nan 8.270 nan 0.000 0.439 381 R N -0.663 119.865 120.500 0.047 0.000 2.081 381 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 381 R C 2.011 178.433 176.300 0.203 0.000 1.131 381 R CA 1.293 57.434 56.100 0.069 0.000 0.960 381 R CB -0.365 29.987 30.300 0.088 0.000 0.856 381 R HN 0.361 nan 8.270 nan 0.000 0.436 382 L N 0.562 121.913 121.223 0.214 0.000 2.017 382 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 382 L C 2.215 179.216 176.870 0.217 0.000 1.073 382 L CA 2.224 57.215 54.840 0.252 0.000 0.745 382 L CB -0.862 41.279 42.059 0.136 0.000 0.894 382 L HN 0.226 nan 8.230 nan 0.000 0.432 383 A N -0.354 122.545 122.820 0.132 0.000 1.908 383 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 383 A C 2.101 179.750 177.584 0.108 0.000 1.181 383 A CA 2.001 54.096 52.037 0.097 0.000 0.627 383 A CB -0.865 18.173 19.000 0.063 0.000 0.818 383 A HN 0.629 nan 8.150 nan 0.000 0.445 384 N N -0.636 118.135 118.700 0.118 0.000 2.084 384 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 384 N C 1.379 176.985 175.510 0.160 0.000 1.030 384 N CA 1.506 54.621 53.050 0.107 0.000 0.849 384 N CB -0.702 37.796 38.487 0.017 0.000 1.012 384 N HN 0.469 nan 8.380 nan 0.000 0.423 385 F N 1.345 121.414 119.950 0.198 0.000 2.120 385 F HA -0.087 4.440 4.527 -0.002 0.000 0.300 385 F C 2.274 178.176 175.800 0.169 0.000 1.095 385 F CA 0.816 58.940 58.000 0.208 0.000 1.249 385 F CB -0.663 38.420 39.000 0.138 0.000 0.995 385 F HN -0.006 nan 8.300 nan 0.000 0.480 386 L N -0.274 121.141 121.223 0.319 0.000 2.083 386 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 386 L C 2.237 179.209 176.870 0.170 0.000 1.083 386 L CA 1.038 56.009 54.840 0.219 0.000 0.752 386 L CB -0.734 41.418 42.059 0.154 0.000 0.899 386 L HN 0.142 nan 8.230 nan 0.000 0.433 387 V N -4.836 115.091 119.914 0.022 0.000 3.573 387 V HA -0.102 4.017 4.120 -0.002 0.000 0.270 387 V C 1.270 177.282 176.094 -0.138 0.000 1.221 387 V CA 0.988 63.192 62.300 -0.160 0.000 1.163 387 V CB -0.959 30.599 31.823 -0.441 0.000 0.847 387 V HN 0.422 nan 8.190 nan 0.000 0.468 388 H N -0.074 119.019 119.070 0.039 0.000 2.594 388 H HA 0.431 4.986 4.556 -0.002 0.000 0.279 388 H C 1.123 176.525 175.328 0.124 0.000 1.042 388 H CA 0.565 56.607 56.048 -0.010 0.000 1.177 388 H CB 0.557 30.148 29.762 -0.286 0.000 1.524 388 H HN 0.455 nan 8.280 nan 0.000 0.537 389 S N -0.047 115.813 115.700 0.266 0.000 2.439 389 S HA 0.120 4.589 4.470 -0.002 0.000 0.282 389 S C 1.220 175.943 174.600 0.205 0.000 1.170 389 S CA -0.453 57.890 58.200 0.237 0.000 1.054 389 S CB 0.783 64.126 63.200 0.238 0.000 0.956 389 S HN 0.320 nan 8.310 nan 0.000 0.490 390 S N 4.964 120.755 115.700 0.152 0.000 2.370 390 S HA -0.102 4.367 4.470 -0.002 0.000 0.226 390 S C 1.860 176.535 174.600 0.126 0.000 1.033 390 S CA 1.099 59.377 58.200 0.130 0.000 1.011 390 S CB -0.309 62.948 63.200 0.095 0.000 0.852 390 S HN 0.796 nan 8.310 nan 0.000 0.457 391 N N 1.485 120.250 118.700 0.109 0.000 2.270 391 N HA -0.029 4.710 4.740 -0.002 0.000 0.181 391 N C 1.557 177.121 175.510 0.091 0.000 1.016 391 N CA 0.688 53.787 53.050 0.081 0.000 0.870 391 N CB -0.504 38.025 38.487 0.070 0.000 0.979 391 N HN 0.312 nan 8.380 nan 0.000 0.431 392 N N 0.628 119.420 118.700 0.154 0.000 2.142 392 N HA -0.094 4.645 4.740 -0.002 0.000 0.186 392 N C 1.428 177.038 175.510 0.167 0.000 1.023 392 N CA 0.691 53.866 53.050 0.208 0.000 0.852 392 N CB -0.349 38.325 38.487 0.313 0.000 0.998 392 N HN 0.089 nan 8.380 nan 0.000 0.424 393 F N 0.639 120.530 119.950 -0.099 0.000 2.234 393 F HA 0.170 4.695 4.527 -0.002 0.000 0.299 393 F C 2.095 177.689 175.800 -0.343 0.000 1.087 393 F CA 1.304 58.999 58.000 -0.509 0.000 1.340 393 F CB -0.676 37.944 39.000 -0.634 0.000 1.031 393 F HN 0.068 nan 8.300 nan 0.000 0.500 394 G N -0.233 108.470 108.800 -0.162 0.000 2.479 394 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.220 394 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.220 394 G C 1.819 176.566 174.900 -0.254 0.000 1.115 394 G CA 0.659 45.640 45.100 -0.197 0.000 0.757 394 G HN 0.556 nan 8.290 nan 0.000 0.560 395 A N 0.735 123.423 122.820 -0.220 0.000 2.019 395 A HA 0.062 4.381 4.320 -0.002 0.000 0.219 395 A C 2.296 179.627 177.584 -0.422 0.000 1.164 395 A CA 1.022 52.958 52.037 -0.169 0.000 0.644 395 A CB -0.277 18.726 19.000 0.006 0.000 0.805 395 A HN 0.414 nan 8.150 nan 0.000 0.449 396 I N 0.089 120.180 120.570 -0.799 0.000 2.493 396 I HA -0.118 4.051 4.170 -0.002 0.000 0.254 396 I C 0.777 176.486 176.117 -0.681 0.000 1.160 396 I CA 0.024 60.587 61.300 -1.227 0.000 1.445 396 I CB -0.311 36.975 38.000 -1.190 0.000 1.086 396 I HN 0.193 nan 8.210 nan 0.000 0.433 397 L N 0.000 120.935 121.223 -0.481 0.000 2.949 397 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 397 L CA 0.000 54.673 54.840 -0.278 0.000 0.813 397 L CB 0.000 41.929 42.059 -0.216 0.000 0.961 397 L HN 0.000 nan 8.230 nan 0.000 0.502