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 3igs_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSLLEQLDK NIAASGGLIV SCQPVPGSPL DKPEIVAAXA LAAEQAGAVA DATA SEQUENCE VRIEGIDNLR XTRSLVSVPI IGIIKRDLDE SPVRITPFLD DVDALAQAGA DATA SEQUENCE AIIAVDGTAR QRPVAVEALL ARIHHHHLLT XADCSSVDDG LACQRLGADI DATA SEQUENCE IGTTXSGYTT PDTPEEPDLP LVKALHDAGC RVIAEGRYNS PALAAEAIRY DATA SEQUENCE GAWAVTVGSA ITRLEHICGW YNDALKKAAS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.591 177.584 0.011 0.000 1.274 0 A CA 0.000 52.041 52.037 0.007 0.000 0.836 0 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 L N 1.967 123.224 121.223 0.057 0.000 2.046 3 L HA 0.188 4.527 4.340 -0.001 0.000 0.208 3 L C 2.105 179.047 176.870 0.119 0.000 1.077 3 L CA 1.730 56.615 54.840 0.075 0.000 0.747 3 L CB -1.119 40.983 42.059 0.072 0.000 0.896 3 L HN 0.840 nan 8.230 nan 0.000 0.432 4 L N -0.879 120.417 121.223 0.121 0.000 2.046 4 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 4 L C 2.491 179.479 176.870 0.197 0.000 1.077 4 L CA 1.513 56.458 54.840 0.175 0.000 0.747 4 L CB -0.518 41.580 42.059 0.065 0.000 0.896 4 L HN 0.342 nan 8.230 nan 0.000 0.432 5 E N -0.430 119.842 120.200 0.120 0.000 2.106 5 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 5 E C 2.243 178.905 176.600 0.103 0.000 0.984 5 E CA 0.936 57.399 56.400 0.106 0.000 0.806 5 E CB -0.021 29.718 29.700 0.066 0.000 0.750 5 E HN 0.531 nan 8.360 nan 0.000 0.458 6 Q N 0.484 120.336 119.800 0.088 0.000 2.050 6 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 6 Q C 2.356 178.395 176.000 0.065 0.000 0.980 6 Q CA 1.092 56.934 55.803 0.064 0.000 0.840 6 Q CB -0.130 28.638 28.738 0.050 0.000 0.898 6 Q HN 0.288 nan 8.270 nan 0.000 0.424 7 L N 0.817 122.104 121.223 0.106 0.000 2.042 7 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 7 L C 1.918 178.809 176.870 0.035 0.000 1.076 7 L CA 1.041 55.917 54.840 0.060 0.000 0.749 7 L CB -0.472 41.686 42.059 0.164 0.000 0.893 7 L HN 0.225 nan 8.230 nan 0.000 0.432 8 D N 0.070 120.598 120.400 0.214 0.000 2.116 8 D HA -0.255 4.384 4.640 -0.001 0.000 0.193 8 D C 2.080 178.420 176.300 0.067 0.000 0.998 8 D CA 1.454 55.581 54.000 0.213 0.000 0.836 8 D CB -0.123 40.826 40.800 0.248 0.000 0.951 8 D HN 0.259 nan 8.370 nan 0.000 0.449 9 K N 0.366 120.798 120.400 0.053 0.000 2.026 9 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 9 K C 1.763 178.356 176.600 -0.013 0.000 1.048 9 K CA 1.199 57.499 56.287 0.021 0.000 0.929 9 K CB 0.072 32.587 32.500 0.024 0.000 0.713 9 K HN -0.004 nan 8.250 nan 0.000 0.439 10 N N 0.878 119.560 118.700 -0.030 0.000 2.244 10 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 10 N C 1.947 177.399 175.510 -0.096 0.000 1.016 10 N CA 1.113 54.130 53.050 -0.056 0.000 0.866 10 N CB -0.129 38.324 38.487 -0.056 0.000 0.980 10 N HN 0.265 nan 8.380 nan 0.000 0.430 11 I N 1.365 121.844 120.570 -0.151 0.000 2.179 11 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 11 I C 2.389 178.435 176.117 -0.119 0.000 1.088 11 I CA 1.066 62.245 61.300 -0.201 0.000 1.357 11 I CB -0.296 37.483 38.000 -0.368 0.000 1.051 11 I HN 0.045 nan 8.210 nan 0.000 0.409 12 A N 0.570 123.347 122.820 -0.072 0.000 1.908 12 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 12 A C 2.488 180.050 177.584 -0.036 0.000 1.181 12 A CA 2.054 54.069 52.037 -0.037 0.000 0.627 12 A CB -0.813 18.182 19.000 -0.008 0.000 0.818 12 A HN 0.454 nan 8.150 nan 0.000 0.445 13 A N -1.466 121.332 122.820 -0.037 0.000 1.898 13 A HA 0.091 4.411 4.320 -0.001 0.000 0.214 13 A C 2.327 179.890 177.584 -0.035 0.000 1.183 13 A CA 1.909 53.928 52.037 -0.029 0.000 0.622 13 A CB -0.381 18.605 19.000 -0.024 0.000 0.824 13 A HN 0.434 nan 8.150 nan 0.000 0.444 14 S N -2.949 112.722 115.700 -0.050 0.000 2.497 14 S HA 0.418 4.887 4.470 -0.001 0.000 0.221 14 S C 1.383 175.949 174.600 -0.058 0.000 1.037 14 S CA 0.866 59.036 58.200 -0.050 0.000 0.920 14 S CB 0.816 63.983 63.200 -0.055 0.000 0.800 14 S HN 1.264 nan 8.310 nan 0.000 0.505 15 G N 0.314 109.068 108.800 -0.077 0.000 3.033 15 G HA2 0.153 4.112 3.960 -0.001 0.000 0.196 15 G HA3 0.153 4.112 3.960 -0.001 0.000 0.196 15 G C 0.681 175.508 174.900 -0.123 0.000 1.078 15 G CA -0.056 44.995 45.100 -0.082 0.000 0.805 15 G HN 1.331 nan 8.290 nan 0.000 0.472 16 G N -0.621 108.089 108.800 -0.150 0.000 2.151 16 G HA2 0.175 4.134 3.960 -0.001 0.000 0.156 16 G HA3 0.175 4.134 3.960 -0.001 0.000 0.156 16 G C 0.082 174.873 174.900 -0.182 0.000 1.017 16 G CA 0.372 45.340 45.100 -0.220 0.000 0.686 16 G HN 1.631 nan 8.290 nan 0.000 0.503 17 L N 1.281 122.428 121.223 -0.127 0.000 2.331 17 L HA 0.777 5.116 4.340 -0.001 0.000 0.278 17 L C 0.235 177.053 176.870 -0.088 0.000 1.106 17 L CA -0.582 54.202 54.840 -0.093 0.000 0.824 17 L CB 0.598 42.622 42.059 -0.058 0.000 1.142 17 L HN 0.178 nan 8.230 nan 0.000 0.443 18 I N 5.717 126.244 120.570 -0.071 0.000 2.406 18 I HA 0.342 4.512 4.170 -0.001 0.000 0.290 18 I C -0.799 175.306 176.117 -0.019 0.000 0.999 18 I CA -0.907 60.365 61.300 -0.047 0.000 1.124 18 I CB 1.906 39.881 38.000 -0.041 0.000 1.289 18 I HN 0.241 nan 8.210 nan 0.000 0.441 19 V N 4.867 124.773 119.914 -0.013 0.000 2.370 19 V HA 0.198 4.317 4.120 -0.001 0.000 0.279 19 V C 0.382 176.476 176.094 -0.000 0.000 1.029 19 V CA -0.430 61.869 62.300 -0.002 0.000 0.870 19 V CB 1.517 33.338 31.823 -0.004 0.000 0.984 19 V HN 0.789 nan 8.190 nan 0.000 0.451 20 S N 4.554 120.258 115.700 0.005 0.000 2.416 20 S HA 0.161 4.631 4.470 -0.001 0.000 0.287 20 S C 0.066 174.658 174.600 -0.014 0.000 1.139 20 S CA -0.555 57.644 58.200 -0.002 0.000 1.058 20 S CB -0.127 63.074 63.200 0.003 0.000 0.967 20 S HN 0.830 nan 8.310 nan 0.000 0.495 21 C N 6.365 125.654 119.300 -0.018 0.000 2.379 21 C HA 0.415 4.874 4.460 -0.001 0.000 0.476 21 C C 0.362 175.332 174.990 -0.035 0.000 1.068 21 C CA -0.654 58.348 59.018 -0.025 0.000 1.406 21 C CB -1.795 25.933 27.740 -0.019 0.000 1.496 21 C HN 0.781 nan 8.230 nan 0.000 0.551 22 Q N 2.244 122.014 119.800 -0.050 0.000 2.454 22 Q HA 0.260 4.599 4.340 -0.001 0.000 0.255 22 Q C -2.483 173.463 176.000 -0.090 0.000 1.034 22 Q CA -1.459 54.308 55.803 -0.060 0.000 0.736 22 Q CB 2.072 30.774 28.738 -0.060 0.000 1.210 22 Q HN 0.374 nan 8.270 nan 0.000 0.500 23 P HA -0.013 nan 4.420 nan 0.000 0.273 23 P C -0.239 176.999 177.300 -0.103 0.000 1.250 23 P CA -0.400 62.642 63.100 -0.095 0.000 0.793 23 P CB 0.625 32.288 31.700 -0.063 0.000 1.011 24 V N 2.495 122.343 119.914 -0.110 0.000 2.585 24 V HA 0.053 4.173 4.120 -0.001 0.000 0.296 24 V C -1.900 174.176 176.094 -0.031 0.000 1.035 24 V CA -0.926 61.333 62.300 -0.067 0.000 1.084 24 V CB -0.424 31.386 31.823 -0.022 0.000 0.953 24 V HN 0.563 nan 8.190 nan 0.000 0.483 25 P HA 0.189 nan 4.420 nan 0.000 0.264 25 P C 0.964 178.261 177.300 -0.003 0.000 1.193 25 P CA 1.465 64.560 63.100 -0.009 0.000 0.763 25 P CB 0.525 32.225 31.700 -0.000 0.000 0.810 26 G N 1.802 110.598 108.800 -0.006 0.000 2.225 26 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.254 26 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.254 26 G C 0.617 175.512 174.900 -0.008 0.000 0.988 26 G CA 0.255 45.352 45.100 -0.005 0.000 0.625 26 G HN 0.764 nan 8.290 nan 0.000 0.527 27 S N 1.214 116.906 115.700 -0.012 0.000 2.568 27 S HA 0.435 4.904 4.470 -0.001 0.000 0.282 27 S C -0.110 174.480 174.600 -0.016 0.000 1.338 27 S CA -0.087 58.103 58.200 -0.016 0.000 1.045 27 S CB 1.028 64.213 63.200 -0.026 0.000 0.873 27 S HN 0.078 nan 8.310 nan 0.000 0.516 28 P HA -0.041 nan 4.420 nan 0.000 0.221 28 P C 0.773 178.062 177.300 -0.018 0.000 1.145 28 P CA 1.096 64.186 63.100 -0.016 0.000 0.795 28 P CB 0.027 31.717 31.700 -0.016 0.000 0.775 29 L N -1.572 119.637 121.223 -0.023 0.000 2.558 29 L HA 0.084 4.423 4.340 -0.001 0.000 0.225 29 L C 0.917 177.771 176.870 -0.026 0.000 1.128 29 L CA 0.231 55.056 54.840 -0.026 0.000 0.868 29 L CB -0.468 41.572 42.059 -0.032 0.000 1.006 29 L HN -0.149 nan 8.230 nan 0.000 0.454 30 D N 1.927 122.312 120.400 -0.025 0.000 2.619 30 D HA 0.104 4.743 4.640 -0.001 0.000 0.224 30 D C -0.333 175.956 176.300 -0.018 0.000 1.133 30 D CA 0.166 54.152 54.000 -0.024 0.000 1.017 30 D CB 0.160 40.946 40.800 -0.023 0.000 1.077 30 D HN -0.125 nan 8.370 nan 0.000 0.503 31 K N 2.583 122.972 120.400 -0.017 0.000 2.468 31 K HA 0.295 4.614 4.320 -0.001 0.000 0.252 31 K C -2.054 174.538 176.600 -0.013 0.000 0.932 31 K CA -1.922 54.356 56.287 -0.014 0.000 0.794 31 K CB 1.697 34.189 32.500 -0.013 0.000 1.241 31 K HN -0.103 nan 8.250 nan 0.000 0.428 32 P HA -0.160 nan 4.420 nan 0.000 0.216 32 P C 0.514 177.807 177.300 -0.011 0.000 1.150 32 P CA 1.414 64.507 63.100 -0.011 0.000 0.837 32 P CB 0.479 32.174 31.700 -0.009 0.000 0.786 33 E N -0.929 119.265 120.200 -0.010 0.000 2.150 33 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 33 E C 1.943 178.536 176.600 -0.011 0.000 0.985 33 E CA 0.897 57.291 56.400 -0.010 0.000 0.814 33 E CB -0.787 28.908 29.700 -0.009 0.000 0.752 33 E HN 0.294 nan 8.360 nan 0.000 0.466 34 I N -0.255 120.307 120.570 -0.013 0.000 2.406 34 I HA -0.178 3.991 4.170 -0.001 0.000 0.249 34 I C 1.964 178.071 176.117 -0.016 0.000 1.122 34 I CA 0.443 61.734 61.300 -0.015 0.000 1.431 34 I CB -0.109 37.881 38.000 -0.017 0.000 1.087 34 I HN -0.007 nan 8.210 nan 0.000 0.424 35 V N 1.355 121.259 119.914 -0.017 0.000 2.332 35 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 35 V C 2.763 178.848 176.094 -0.015 0.000 1.055 35 V CA 2.129 64.418 62.300 -0.018 0.000 1.038 35 V CB -0.972 30.840 31.823 -0.018 0.000 0.651 35 V HN 0.494 nan 8.190 nan 0.000 0.450 36 A N -0.214 122.598 122.820 -0.012 0.000 1.933 36 A HA 0.140 4.460 4.320 -0.001 0.000 0.218 36 A C 1.689 179.267 177.584 -0.010 0.000 1.175 36 A CA 1.257 53.287 52.037 -0.011 0.000 0.628 36 A CB -0.579 18.415 19.000 -0.009 0.000 0.814 36 A HN 0.605 nan 8.150 nan 0.000 0.444 40 L N 1.338 122.556 121.223 -0.009 0.000 2.046 40 L HA 0.146 4.485 4.340 -0.001 0.000 0.208 40 L C 2.549 179.414 176.870 -0.008 0.000 1.077 40 L CA 2.983 57.818 54.840 -0.008 0.000 0.747 40 L CB -0.798 41.257 42.059 -0.008 0.000 0.896 40 L HN 0.590 nan 8.230 nan 0.000 0.432 41 A N -0.449 122.366 122.820 -0.008 0.000 1.908 41 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 41 A C 2.464 180.044 177.584 -0.008 0.000 1.181 41 A CA 2.046 54.079 52.037 -0.007 0.000 0.627 41 A CB -1.223 17.773 19.000 -0.007 0.000 0.818 41 A HN 0.593 nan 8.150 nan 0.000 0.445 42 A N -0.345 122.470 122.820 -0.009 0.000 1.877 42 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 42 A C 2.056 179.632 177.584 -0.013 0.000 1.186 42 A CA 1.898 53.929 52.037 -0.010 0.000 0.620 42 A CB -0.629 18.365 19.000 -0.010 0.000 0.822 42 A HN 0.701 nan 8.150 nan 0.000 0.443 43 E N -0.244 119.948 120.200 -0.013 0.000 2.058 43 E HA -0.296 4.054 4.350 -0.001 0.000 0.194 43 E C 2.129 178.721 176.600 -0.013 0.000 0.997 43 E CA 1.622 58.013 56.400 -0.014 0.000 0.801 43 E CB -0.233 29.460 29.700 -0.012 0.000 0.746 43 E HN 0.759 nan 8.360 nan 0.000 0.450 44 Q N -0.472 119.322 119.800 -0.010 0.000 2.170 44 Q HA -0.109 4.231 4.340 -0.001 0.000 0.203 44 Q C 1.819 177.813 176.000 -0.010 0.000 0.976 44 Q CA 1.218 57.015 55.803 -0.009 0.000 0.858 44 Q CB -0.039 28.695 28.738 -0.007 0.000 0.907 44 Q HN 0.328 nan 8.270 nan 0.000 0.433 45 A N -0.389 122.425 122.820 -0.010 0.000 2.251 45 A HA 0.354 4.674 4.320 -0.001 0.000 0.209 45 A C 1.340 178.915 177.584 -0.015 0.000 1.187 45 A CA 0.689 52.720 52.037 -0.010 0.000 0.823 45 A CB -0.059 18.938 19.000 -0.006 0.000 0.846 45 A HN 0.435 nan 8.150 nan 0.000 0.486 46 G N -1.962 106.827 108.800 -0.019 0.000 2.159 46 G HA2 0.127 4.086 3.960 -0.001 0.000 0.227 46 G HA3 0.127 4.086 3.960 -0.001 0.000 0.227 46 G C 0.450 175.328 174.900 -0.036 0.000 0.986 46 G CA 0.101 45.185 45.100 -0.026 0.000 0.651 46 G HN 1.560 nan 8.290 nan 0.000 0.523 47 A N 0.075 122.875 122.820 -0.033 0.000 2.498 47 A HA 0.598 4.917 4.320 -0.001 0.000 0.239 47 A C 1.823 179.375 177.584 -0.053 0.000 1.068 47 A CA 0.902 52.913 52.037 -0.044 0.000 0.766 47 A CB 0.627 19.608 19.000 -0.032 0.000 1.003 47 A HN 1.640 nan 8.150 nan 0.000 0.497 48 V N -0.879 118.988 119.914 -0.078 0.000 3.354 48 V HA 0.542 4.661 4.120 -0.001 0.000 0.258 48 V C 0.746 176.800 176.094 -0.067 0.000 1.159 48 V CA 1.151 63.398 62.300 -0.089 0.000 1.125 48 V CB -1.372 30.360 31.823 -0.152 0.000 0.774 48 V HN 1.804 nan 8.190 nan 0.000 0.464 49 A N -0.117 122.670 122.820 -0.055 0.000 2.564 49 A HA 0.820 5.139 4.320 -0.001 0.000 0.291 49 A C -0.915 176.657 177.584 -0.020 0.000 1.102 49 A CA 0.031 52.051 52.037 -0.028 0.000 0.660 49 A CB 1.666 20.655 19.000 -0.018 0.000 1.283 49 A HN 1.357 nan 8.150 nan 0.000 0.430 50 V N -1.765 118.145 119.914 -0.007 0.000 2.962 50 V HA 0.883 5.002 4.120 -0.001 0.000 0.313 50 V C -0.358 175.738 176.094 0.003 0.000 1.099 50 V CA -0.912 61.385 62.300 -0.005 0.000 0.971 50 V CB 1.726 33.545 31.823 -0.007 0.000 1.028 50 V HN 1.153 nan 8.190 nan 0.000 0.430 51 R N 3.073 123.574 120.500 0.003 0.000 2.338 51 R HA 0.736 5.075 4.340 -0.001 0.000 0.317 51 R C -1.513 174.786 176.300 -0.002 0.000 0.968 51 R CA -0.654 55.450 56.100 0.006 0.000 0.849 51 R CB 1.275 31.581 30.300 0.010 0.000 1.128 51 R HN 0.790 nan 8.270 nan 0.000 0.448 52 I N 3.108 123.677 120.570 -0.002 0.000 2.545 52 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 52 I C -0.364 175.749 176.117 -0.007 0.000 1.040 52 I CA -0.680 60.616 61.300 -0.007 0.000 1.068 52 I CB 1.828 39.824 38.000 -0.006 0.000 1.251 52 I HN 0.687 nan 8.210 nan 0.000 0.424 53 E N 3.876 124.069 120.200 -0.011 0.000 2.171 53 E HA 0.618 4.967 4.350 -0.001 0.000 0.271 53 E C -0.292 176.303 176.600 -0.008 0.000 0.916 53 E CA -0.221 56.173 56.400 -0.010 0.000 0.774 53 E CB 2.180 31.870 29.700 -0.016 0.000 1.128 53 E HN 0.843 nan 8.360 nan 0.000 0.403 54 G N 4.830 113.629 108.800 -0.003 0.000 2.785 54 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.686 54 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.686 54 G C 0.576 175.475 174.900 -0.001 0.000 1.155 54 G CA -0.326 44.774 45.100 0.000 0.000 0.760 54 G HN 0.428 nan 8.290 nan 0.000 0.624 55 I N 1.086 121.656 120.570 0.001 0.000 2.252 55 I HA -0.058 4.112 4.170 -0.001 0.000 0.245 55 I C 2.367 178.481 176.117 -0.004 0.000 1.102 55 I CA 1.807 63.106 61.300 -0.003 0.000 1.385 55 I CB -0.920 37.080 38.000 -0.001 0.000 1.064 55 I HN 0.611 nan 8.210 nan 0.000 0.414 56 D N 1.164 121.562 120.400 -0.003 0.000 2.123 56 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 56 D C 1.889 178.185 176.300 -0.006 0.000 0.992 56 D CA 1.087 55.084 54.000 -0.005 0.000 0.833 56 D CB -0.345 40.452 40.800 -0.004 0.000 0.954 56 D HN 0.283 nan 8.370 nan 0.000 0.455 57 N N 0.444 119.140 118.700 -0.007 0.000 2.120 57 N HA -0.113 4.626 4.740 -0.001 0.000 0.188 57 N C 1.878 177.383 175.510 -0.008 0.000 1.024 57 N CA 0.290 53.335 53.050 -0.009 0.000 0.852 57 N CB -0.403 38.077 38.487 -0.011 0.000 1.003 57 N HN 0.163 nan 8.380 nan 0.000 0.424 58 L N 1.562 122.780 121.223 -0.008 0.000 2.017 58 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 58 L C 0.972 177.837 176.870 -0.009 0.000 1.073 58 L CA 1.281 56.116 54.840 -0.008 0.000 0.745 58 L CB -0.383 41.671 42.059 -0.009 0.000 0.894 58 L HN 0.013 nan 8.230 nan 0.000 0.432 62 R N 2.044 122.540 120.500 -0.006 0.000 2.103 62 R HA -0.101 4.238 4.340 -0.001 0.000 0.242 62 R C 1.773 178.070 176.300 -0.005 0.000 1.142 62 R CA 2.365 58.462 56.100 -0.005 0.000 0.960 62 R CB -0.454 29.842 30.300 -0.007 0.000 0.858 62 R HN 0.333 nan 8.270 nan 0.000 0.439 63 S N 0.697 116.394 115.700 -0.005 0.000 2.419 63 S HA -0.051 4.418 4.470 -0.001 0.000 0.233 63 S C 1.805 176.403 174.600 -0.004 0.000 1.016 63 S CA 1.126 59.323 58.200 -0.004 0.000 0.974 63 S CB -0.008 63.189 63.200 -0.005 0.000 0.786 63 S HN 0.357 nan 8.310 nan 0.000 0.492 64 L N 0.831 122.051 121.223 -0.005 0.000 2.470 64 L HA 0.257 4.597 4.340 -0.001 0.000 0.219 64 L C 0.665 177.532 176.870 -0.005 0.000 1.071 64 L CA -0.008 54.829 54.840 -0.005 0.000 0.850 64 L CB -0.036 42.019 42.059 -0.006 0.000 1.040 64 L HN 0.215 nan 8.230 nan 0.000 0.475 65 V N -3.038 116.874 119.914 -0.005 0.000 2.713 65 V HA 0.455 4.574 4.120 -0.001 0.000 0.307 65 V C 0.888 176.980 176.094 -0.003 0.000 1.052 65 V CA 0.036 62.333 62.300 -0.004 0.000 0.967 65 V CB 1.701 33.521 31.823 -0.005 0.000 1.019 65 V HN 0.211 nan 8.190 nan 0.000 0.459 66 S N 1.750 117.448 115.700 -0.003 0.000 2.520 66 S HA 0.188 4.657 4.470 -0.001 0.000 0.219 66 S C 0.687 175.287 174.600 0.000 0.000 1.028 66 S CA 0.486 58.685 58.200 -0.001 0.000 0.921 66 S CB 0.022 63.221 63.200 -0.001 0.000 0.844 66 S HN 1.661 nan 8.310 nan 0.000 0.495 67 V N 0.368 120.280 119.914 -0.002 0.000 3.096 67 V HA 0.481 4.600 4.120 -0.001 0.000 0.306 67 V C -2.799 173.298 176.094 0.004 0.000 1.088 67 V CA -2.098 60.200 62.300 -0.002 0.000 1.129 67 V CB -0.709 31.107 31.823 -0.011 0.000 1.014 67 V HN 0.048 nan 8.190 nan 0.000 0.486 68 P HA 0.361 nan 4.420 nan 0.000 0.268 68 P C -0.532 176.779 177.300 0.018 0.000 1.205 68 P CA 0.175 63.288 63.100 0.022 0.000 0.771 68 P CB 0.233 31.958 31.700 0.041 0.000 0.858 69 I N 3.655 124.236 120.570 0.018 0.000 2.336 69 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 69 I C 0.446 176.577 176.117 0.023 0.000 0.991 69 I CA -0.637 60.672 61.300 0.014 0.000 1.227 69 I CB 0.801 38.805 38.000 0.006 0.000 1.366 69 I HN 0.130 nan 8.210 nan 0.000 0.466 70 I N 5.838 126.423 120.570 0.025 0.000 2.301 70 I HA 0.301 4.470 4.170 -0.001 0.000 0.292 70 I C 0.824 176.953 176.117 0.019 0.000 1.046 70 I CA -0.004 61.315 61.300 0.032 0.000 1.282 70 I CB 0.864 38.889 38.000 0.042 0.000 1.409 70 I HN 0.622 nan 8.210 nan 0.000 0.484 71 G N 7.436 116.246 108.800 0.016 0.000 2.389 71 G HA2 0.786 4.746 3.960 -0.001 0.000 0.328 71 G HA3 0.786 4.746 3.960 -0.001 0.000 0.328 71 G C -0.665 174.240 174.900 0.009 0.000 1.133 71 G CA -0.484 44.620 45.100 0.007 0.000 0.891 71 G HN 0.683 nan 8.290 nan 0.000 0.485 72 I N -1.582 118.990 120.570 0.004 0.000 2.994 72 I HA 0.694 4.863 4.170 -0.001 0.000 0.306 72 I C -1.285 174.833 176.117 0.002 0.000 1.195 72 I CA -1.485 59.817 61.300 0.003 0.000 1.001 72 I CB 2.619 40.617 38.000 -0.002 0.000 1.244 72 I HN 0.288 nan 8.210 nan 0.000 0.437 73 I N 2.741 123.314 120.570 0.004 0.000 2.418 73 I HA 0.407 4.576 4.170 -0.001 0.000 0.287 73 I C -0.516 175.600 176.117 -0.002 0.000 1.008 73 I CA -0.622 60.684 61.300 0.010 0.000 1.104 73 I CB 1.982 40.001 38.000 0.032 0.000 1.264 73 I HN 0.546 nan 8.210 nan 0.000 0.438 74 K N 6.699 127.096 120.400 -0.006 0.000 2.201 74 K HA 0.606 4.925 4.320 -0.001 0.000 0.278 74 K C -0.662 175.936 176.600 -0.004 0.000 1.027 74 K CA -0.619 55.658 56.287 -0.016 0.000 0.909 74 K CB 1.406 33.893 32.500 -0.021 0.000 1.062 74 K HN 0.496 nan 8.250 nan 0.000 0.465 75 R N 1.484 121.973 120.500 -0.018 0.000 2.795 75 R HA 0.289 4.628 4.340 -0.001 0.000 0.275 75 R C -1.241 175.054 176.300 -0.009 0.000 0.981 75 R CA -0.993 55.110 56.100 0.005 0.000 0.917 75 R CB 1.758 32.071 30.300 0.021 0.000 1.202 75 R HN 0.539 nan 8.270 nan 0.000 0.469 76 D N 3.069 123.479 120.400 0.016 0.000 2.373 76 D HA 0.265 4.904 4.640 -0.001 0.000 0.227 76 D C -0.038 176.281 176.300 0.031 0.000 1.091 76 D CA -0.221 53.787 54.000 0.013 0.000 0.840 76 D CB 1.432 42.242 40.800 0.016 0.000 1.060 76 D HN 0.194 nan 8.370 nan 0.000 0.502 77 L N 1.761 122.993 121.223 0.015 0.000 2.421 77 L HA 0.177 4.516 4.340 -0.001 0.000 0.263 77 L C 1.632 178.526 176.870 0.040 0.000 1.122 77 L CA -0.819 54.045 54.840 0.040 0.000 0.804 77 L CB 0.945 43.002 42.059 -0.002 0.000 1.150 77 L HN 0.239 nan 8.230 nan 0.000 0.457 78 D N 0.441 120.874 120.400 0.054 0.000 2.097 78 D HA -0.201 4.439 4.640 -0.001 0.000 0.195 78 D C 1.401 177.719 176.300 0.029 0.000 0.989 78 D CA 1.668 55.693 54.000 0.040 0.000 0.827 78 D CB 0.317 41.144 40.800 0.044 0.000 0.966 78 D HN 0.705 nan 8.370 nan 0.000 0.456 79 E N 0.241 120.459 120.200 0.030 0.000 2.279 79 E HA 0.001 4.350 4.350 -0.001 0.000 0.199 79 E C 0.593 177.201 176.600 0.014 0.000 0.893 79 E CA -0.165 56.248 56.400 0.021 0.000 0.978 79 E CB 0.551 30.265 29.700 0.023 0.000 0.964 79 E HN -0.041 nan 8.360 nan 0.000 0.486 80 S N 1.458 117.164 115.700 0.010 0.000 2.560 80 S HA 0.068 4.537 4.470 -0.001 0.000 0.284 80 S C -1.634 172.960 174.600 -0.010 0.000 1.327 80 S CA -1.020 57.177 58.200 -0.005 0.000 1.055 80 S CB 1.073 64.258 63.200 -0.024 0.000 0.868 80 S HN 0.155 nan 8.310 nan 0.000 0.506 81 P HA 0.112 nan 4.420 nan 0.000 0.245 81 P C 0.002 177.293 177.300 -0.016 0.000 1.206 81 P CA 0.024 63.122 63.100 -0.003 0.000 0.781 81 P CB -0.043 31.662 31.700 0.009 0.000 0.994 82 V N 1.754 121.647 119.914 -0.036 0.000 2.655 82 V HA 0.036 4.155 4.120 -0.001 0.000 0.300 82 V C 1.776 177.823 176.094 -0.077 0.000 1.044 82 V CA 0.653 62.920 62.300 -0.055 0.000 1.095 82 V CB 0.424 32.200 31.823 -0.078 0.000 0.952 82 V HN 0.092 nan 8.190 nan 0.000 0.485 83 R N 3.068 123.528 120.500 -0.066 0.000 2.383 83 R HA 0.386 4.725 4.340 -0.001 0.000 0.205 83 R C 0.100 176.354 176.300 -0.076 0.000 0.875 83 R CA -0.130 55.928 56.100 -0.070 0.000 1.039 83 R CB 0.475 30.748 30.300 -0.045 0.000 1.267 83 R HN 0.528 nan 8.270 nan 0.000 0.635 84 I N 2.947 123.479 120.570 -0.064 0.000 2.308 84 I HA 0.047 4.216 4.170 -0.001 0.000 0.293 84 I C -0.249 175.833 176.117 -0.058 0.000 1.078 84 I CA 0.166 61.436 61.300 -0.050 0.000 1.292 84 I CB 1.134 39.115 38.000 -0.032 0.000 1.423 84 I HN 0.219 nan 8.210 nan 0.000 0.493 85 T N 5.836 120.357 114.554 -0.054 0.000 3.506 85 T HA -0.093 4.256 4.350 -0.001 0.000 0.407 85 T C -1.974 172.672 174.700 -0.090 0.000 0.766 85 T CA -0.137 61.938 62.100 -0.042 0.000 2.070 85 T CB -1.056 67.808 68.868 -0.006 0.000 1.712 85 T HN 0.497 nan 8.240 nan 0.000 0.692 86 P HA 0.231 nan 4.420 nan 0.000 0.230 86 P C 0.200 177.293 177.300 -0.345 0.000 1.168 86 P CA 0.561 63.431 63.100 -0.382 0.000 0.793 86 P CB 0.282 31.557 31.700 -0.708 0.000 0.851 87 F N -1.543 118.418 119.950 0.018 0.000 2.507 87 F HA 0.304 4.830 4.527 -0.001 0.000 0.327 87 F C 1.707 177.524 175.800 0.027 0.000 1.068 87 F CA -1.046 56.966 58.000 0.020 0.000 0.965 87 F CB 0.459 39.469 39.000 0.016 0.000 1.192 87 F HN -0.364 nan 8.300 nan 0.000 0.476 88 L N 0.659 122.031 121.223 0.249 0.000 2.042 88 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 88 L C 1.545 178.502 176.870 0.145 0.000 1.076 88 L CA 1.327 56.262 54.840 0.158 0.000 0.749 88 L CB -0.306 41.824 42.059 0.118 0.000 0.893 88 L HN 0.580 nan 8.230 nan 0.000 0.432 89 D N -0.194 120.285 120.400 0.131 0.000 2.218 89 D HA -0.160 4.479 4.640 -0.001 0.000 0.204 89 D C 1.761 178.118 176.300 0.095 0.000 0.976 89 D CA 0.949 54.999 54.000 0.084 0.000 0.853 89 D CB -0.152 40.661 40.800 0.021 0.000 0.939 89 D HN 0.325 nan 8.370 nan 0.000 0.481 90 D N -0.255 120.234 120.400 0.148 0.000 2.123 90 D HA -0.073 4.566 4.640 -0.001 0.000 0.200 90 D C 2.326 178.665 176.300 0.065 0.000 0.976 90 D CA 0.314 54.381 54.000 0.111 0.000 0.831 90 D CB -0.303 40.581 40.800 0.139 0.000 0.974 90 D HN 0.051 nan 8.370 nan 0.000 0.469 91 V N 1.893 121.856 119.914 0.081 0.000 2.282 91 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 91 V C 1.881 177.973 176.094 -0.004 0.000 1.057 91 V CA 1.937 64.274 62.300 0.061 0.000 1.032 91 V CB -0.434 31.460 31.823 0.119 0.000 0.645 91 V HN 0.086 nan 8.190 nan 0.000 0.447 92 D N 0.230 120.654 120.400 0.039 0.000 2.117 92 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 92 D C 2.199 178.426 176.300 -0.121 0.000 0.987 92 D CA 1.702 55.676 54.000 -0.045 0.000 0.829 92 D CB -0.402 40.455 40.800 0.096 0.000 0.961 92 D HN 0.465 nan 8.370 nan 0.000 0.460 93 A N 0.469 123.264 122.820 -0.042 0.000 1.898 93 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 93 A C 2.382 179.931 177.584 -0.059 0.000 1.181 93 A CA 0.799 52.813 52.037 -0.039 0.000 0.620 93 A CB -0.712 18.286 19.000 -0.004 0.000 0.819 93 A HN 0.194 nan 8.150 nan 0.000 0.442 94 L N -0.821 120.368 121.223 -0.056 0.000 2.093 94 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 94 L C 3.066 179.879 176.870 -0.095 0.000 1.085 94 L CA 0.959 55.767 54.840 -0.054 0.000 0.755 94 L CB -0.470 41.571 42.059 -0.030 0.000 0.904 94 L HN 0.432 nan 8.230 nan 0.000 0.435 95 A N -0.665 122.045 122.820 -0.184 0.000 1.898 95 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 95 A C 2.204 179.672 177.584 -0.193 0.000 1.181 95 A CA 1.535 53.416 52.037 -0.260 0.000 0.620 95 A CB -0.413 18.191 19.000 -0.659 0.000 0.819 95 A HN 0.334 nan 8.150 nan 0.000 0.442 96 Q N -0.798 118.895 119.800 -0.179 0.000 2.297 96 Q HA 0.197 4.536 4.340 -0.001 0.000 0.204 96 Q C 1.706 177.672 176.000 -0.058 0.000 0.962 96 Q CA 1.177 56.921 55.803 -0.099 0.000 0.879 96 Q CB -0.336 28.358 28.738 -0.073 0.000 0.947 96 Q HN 0.600 nan 8.270 nan 0.000 0.462 97 A N -1.637 121.150 122.820 -0.055 0.000 2.275 97 A HA 0.489 4.808 4.320 -0.001 0.000 0.212 97 A C 1.252 178.820 177.584 -0.027 0.000 1.201 97 A CA 0.635 52.652 52.037 -0.033 0.000 0.843 97 A CB -0.059 18.925 19.000 -0.027 0.000 0.873 97 A HN 0.397 nan 8.150 nan 0.000 0.492 98 G N -1.976 106.804 108.800 -0.033 0.000 2.168 98 G HA2 0.186 4.145 3.960 -0.001 0.000 0.197 98 G HA3 0.186 4.145 3.960 -0.001 0.000 0.197 98 G C 0.363 175.254 174.900 -0.014 0.000 0.997 98 G CA -0.008 45.080 45.100 -0.020 0.000 0.658 98 G HN 1.457 nan 8.290 nan 0.000 0.513 99 A N 0.187 122.995 122.820 -0.019 0.000 2.511 99 A HA 0.743 5.062 4.320 -0.001 0.000 0.242 99 A C 1.571 179.156 177.584 0.002 0.000 1.069 99 A CA 1.181 53.214 52.037 -0.007 0.000 0.763 99 A CB 0.674 19.669 19.000 -0.009 0.000 1.001 99 A HN 1.731 nan 8.150 nan 0.000 0.498 100 A N 2.508 125.338 122.820 0.017 0.000 2.044 100 A HA 0.442 4.761 4.320 -0.001 0.000 0.213 100 A C 0.642 178.251 177.584 0.041 0.000 1.169 100 A CA 0.711 52.765 52.037 0.029 0.000 0.724 100 A CB -0.027 18.994 19.000 0.035 0.000 0.840 100 A HN 0.730 nan 8.150 nan 0.000 0.463 101 I N 0.019 120.615 120.570 0.043 0.000 2.582 101 I HA 0.416 4.585 4.170 -0.001 0.000 0.292 101 I C -1.288 174.854 176.117 0.042 0.000 1.066 101 I CA -0.480 60.852 61.300 0.054 0.000 1.053 101 I CB 2.300 40.344 38.000 0.074 0.000 1.241 101 I HN 0.002 nan 8.210 nan 0.000 0.421 102 I N 4.877 125.474 120.570 0.045 0.000 2.406 102 I HA 0.588 4.757 4.170 -0.001 0.000 0.290 102 I C 0.046 176.188 176.117 0.042 0.000 0.999 102 I CA -0.496 60.826 61.300 0.037 0.000 1.124 102 I CB 1.903 39.923 38.000 0.035 0.000 1.289 102 I HN 0.607 nan 8.210 nan 0.000 0.441 103 A N 6.590 129.431 122.820 0.034 0.000 2.312 103 A HA 0.833 5.152 4.320 -0.001 0.000 0.326 103 A C -0.485 177.112 177.584 0.022 0.000 1.172 103 A CA -0.474 51.583 52.037 0.033 0.000 0.821 103 A CB 1.229 20.249 19.000 0.033 0.000 1.166 103 A HN 0.605 nan 8.150 nan 0.000 0.493 104 V N -0.064 119.862 119.914 0.020 0.000 2.876 104 V HA 0.520 4.639 4.120 -0.001 0.000 0.312 104 V C -0.334 175.763 176.094 0.005 0.000 1.085 104 V CA -1.042 61.263 62.300 0.008 0.000 0.945 104 V CB 1.815 33.645 31.823 0.011 0.000 1.017 104 V HN 0.875 nan 8.190 nan 0.000 0.428 105 D N 2.459 122.854 120.400 -0.009 0.000 2.450 105 D HA 0.168 4.807 4.640 -0.001 0.000 0.247 105 D C 0.974 177.275 176.300 0.001 0.000 1.162 105 D CA 1.041 55.038 54.000 -0.004 0.000 0.879 105 D CB 1.714 42.502 40.800 -0.021 0.000 1.163 105 D HN 1.023 nan 8.370 nan 0.000 0.472 106 G N 2.649 111.456 108.800 0.013 0.000 3.434 106 G HA2 0.042 4.001 3.960 -0.001 0.000 0.258 106 G HA3 0.042 4.001 3.960 -0.001 0.000 0.258 106 G C 0.726 175.634 174.900 0.013 0.000 1.128 106 G CA 0.038 45.146 45.100 0.014 0.000 0.792 106 G HN 0.589 nan 8.290 nan 0.000 0.539 107 T N -2.160 112.401 114.554 0.012 0.000 2.882 107 T HA 0.574 4.923 4.350 -0.001 0.000 0.287 107 T C 0.452 175.156 174.700 0.007 0.000 1.014 107 T CA -0.091 62.017 62.100 0.014 0.000 1.049 107 T CB 2.092 70.971 68.868 0.018 0.000 1.001 107 T HN 0.290 nan 8.240 nan 0.000 0.525 108 A N 2.966 125.791 122.820 0.008 0.000 3.015 108 A HA 0.517 4.836 4.320 -0.001 0.000 0.293 108 A C 0.510 178.097 177.584 0.005 0.000 1.572 108 A CA -0.736 51.305 52.037 0.006 0.000 1.274 108 A CB -0.579 18.425 19.000 0.006 0.000 1.156 108 A HN 0.782 nan 8.150 nan 0.000 0.562 109 R N 0.377 120.878 120.500 0.003 0.000 2.836 109 R HA 0.326 4.665 4.340 -0.001 0.000 0.269 109 R C -0.570 175.729 176.300 -0.001 0.000 1.010 109 R CA -0.970 55.132 56.100 0.002 0.000 0.930 109 R CB 1.162 31.463 30.300 0.002 0.000 1.218 109 R HN 0.663 nan 8.270 nan 0.000 0.473 110 Q N 3.205 123.006 119.800 0.001 0.000 2.286 110 Q HA 0.009 4.348 4.340 -0.001 0.000 0.290 110 Q C -0.826 175.171 176.000 -0.006 0.000 1.049 110 Q CA 1.043 56.847 55.803 0.001 0.000 0.923 110 Q CB 0.512 29.253 28.738 0.005 0.000 1.183 110 Q HN 0.655 nan 8.270 nan 0.000 0.383 111 R N 3.058 123.555 120.500 -0.006 0.000 2.690 111 R HA 0.423 4.763 4.340 -0.001 0.000 0.269 111 R C -2.416 173.883 176.300 -0.002 0.000 1.037 111 R CA -1.249 54.837 56.100 -0.023 0.000 0.877 111 R CB 0.419 30.699 30.300 -0.034 0.000 1.255 111 R HN 0.293 nan 8.270 nan 0.000 0.467 112 P HA 0.087 nan 4.420 nan 0.000 0.230 112 P C -0.100 177.251 177.300 0.084 0.000 1.168 112 P CA 0.351 63.497 63.100 0.076 0.000 0.793 112 P CB 0.509 32.320 31.700 0.185 0.000 0.851 113 V N 0.306 120.244 119.914 0.040 0.000 2.686 113 V HA 0.554 4.673 4.120 -0.001 0.000 0.306 113 V C 0.061 176.166 176.094 0.020 0.000 1.065 113 V CA -1.501 60.828 62.300 0.049 0.000 0.894 113 V CB 1.579 33.447 31.823 0.075 0.000 1.004 113 V HN 0.129 nan 8.190 nan 0.000 0.424 114 A N 3.673 126.506 122.820 0.021 0.000 2.531 114 A HA 0.375 4.694 4.320 -0.001 0.000 0.236 114 A C 1.387 178.977 177.584 0.010 0.000 1.062 114 A CA 0.211 52.255 52.037 0.012 0.000 0.760 114 A CB 0.364 19.370 19.000 0.011 0.000 0.995 114 A HN 0.921 nan 8.150 nan 0.000 0.501 115 V N 1.941 121.858 119.914 0.005 0.000 2.282 115 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 115 V C 2.452 178.552 176.094 0.009 0.000 1.057 115 V CA 2.555 64.858 62.300 0.006 0.000 1.032 115 V CB -1.012 30.813 31.823 0.004 0.000 0.645 115 V HN 1.093 nan 8.190 nan 0.000 0.447 116 E N -0.124 120.079 120.200 0.005 0.000 2.118 116 E HA -0.252 4.098 4.350 -0.001 0.000 0.195 116 E C 2.231 178.835 176.600 0.007 0.000 0.992 116 E CA 1.394 57.794 56.400 0.001 0.000 0.804 116 E CB -0.194 29.502 29.700 -0.005 0.000 0.741 116 E HN 0.609 nan 8.360 nan 0.000 0.458 117 A N 0.647 123.474 122.820 0.013 0.000 1.897 117 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 117 A C 2.143 179.748 177.584 0.035 0.000 1.181 117 A CA 0.830 52.879 52.037 0.019 0.000 0.620 117 A CB -0.486 18.527 19.000 0.022 0.000 0.821 117 A HN 0.249 nan 8.150 nan 0.000 0.443 118 L N -0.578 120.667 121.223 0.038 0.000 2.017 118 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 118 L C 2.549 179.455 176.870 0.060 0.000 1.073 118 L CA 1.078 55.949 54.840 0.052 0.000 0.745 118 L CB -0.587 41.495 42.059 0.038 0.000 0.894 118 L HN 0.361 nan 8.230 nan 0.000 0.432 119 L N -0.386 120.865 121.223 0.046 0.000 2.046 119 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 119 L C 2.890 179.807 176.870 0.077 0.000 1.077 119 L CA 1.148 56.020 54.840 0.054 0.000 0.747 119 L CB -0.780 41.296 42.059 0.027 0.000 0.896 119 L HN 0.250 nan 8.230 nan 0.000 0.432 120 A N 0.139 122.991 122.820 0.054 0.000 1.902 120 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 120 A C 2.362 180.010 177.584 0.107 0.000 1.181 120 A CA 1.855 53.931 52.037 0.065 0.000 0.623 120 A CB -0.476 18.535 19.000 0.018 0.000 0.818 120 A HN 0.279 nan 8.150 nan 0.000 0.443 121 R N 0.045 120.597 120.500 0.087 0.000 2.081 121 R HA -0.013 4.326 4.340 -0.001 0.000 0.235 121 R C 1.788 178.182 176.300 0.157 0.000 1.131 121 R CA 1.699 57.857 56.100 0.096 0.000 0.960 121 R CB -0.648 29.716 30.300 0.108 0.000 0.856 121 R HN 0.570 nan 8.270 nan 0.000 0.436 122 I N -0.367 120.306 120.570 0.171 0.000 2.179 122 I HA -0.317 3.852 4.170 -0.001 0.000 0.242 122 I C 2.477 178.683 176.117 0.147 0.000 1.088 122 I CA 1.633 63.042 61.300 0.182 0.000 1.357 122 I CB -0.581 37.497 38.000 0.130 0.000 1.051 122 I HN 0.376 nan 8.210 nan 0.000 0.409 123 H N 0.052 119.156 119.070 0.057 0.000 2.387 123 H HA -0.279 4.277 4.556 -0.001 0.000 0.299 123 H C 2.252 177.574 175.328 -0.010 0.000 1.099 123 H CA 2.232 58.305 56.048 0.042 0.000 1.315 123 H CB -0.057 29.733 29.762 0.047 0.000 1.380 123 H HN 0.405 nan 8.280 nan 0.000 0.513 124 H N -0.016 118.991 119.070 -0.105 0.000 2.421 124 H HA -0.097 4.458 4.556 -0.001 0.000 0.298 124 H C 1.624 176.553 175.328 -0.666 0.000 1.087 124 H CA 1.617 57.471 56.048 -0.323 0.000 1.330 124 H CB -0.235 29.353 29.762 -0.290 0.000 1.388 124 H HN 0.395 nan 8.280 nan 0.000 0.526 125 H N -0.114 118.687 119.070 -0.448 0.000 2.547 125 H HA 0.031 4.586 4.556 -0.001 0.000 0.266 125 H C 0.023 175.076 175.328 -0.459 0.000 0.988 125 H CA 0.978 56.730 56.048 -0.494 0.000 1.147 125 H CB -0.354 29.296 29.762 -0.187 0.000 1.365 125 H HN 0.720 nan 8.280 nan 0.000 0.589 126 H N -1.466 117.528 119.070 -0.127 0.000 2.839 126 H HA -0.136 4.419 4.556 -0.001 0.000 0.298 126 H C -0.315 174.971 175.328 -0.070 0.000 1.224 126 H CA 0.231 56.185 56.048 -0.157 0.000 1.144 126 H CB -2.046 27.637 29.762 -0.132 0.000 1.372 126 H HN 0.228 nan 8.280 nan 0.000 0.408 127 L N 0.159 121.398 121.223 0.028 0.000 2.304 127 L HA 0.525 4.865 4.340 -0.001 0.000 0.268 127 L C 0.637 177.542 176.870 0.058 0.000 1.010 127 L CA -1.235 53.633 54.840 0.048 0.000 0.813 127 L CB 1.330 43.417 42.059 0.048 0.000 1.315 127 L HN 0.024 nan 8.230 nan 0.000 0.445 128 L N 0.553 121.814 121.223 0.063 0.000 2.395 128 L HA 0.346 4.685 4.340 -0.001 0.000 0.269 128 L C 0.494 177.408 176.870 0.074 0.000 1.133 128 L CA -0.214 54.669 54.840 0.072 0.000 0.812 128 L CB 1.323 43.422 42.059 0.068 0.000 1.125 128 L HN 0.733 nan 8.230 nan 0.000 0.452 132 D N 1.933 122.356 120.400 0.037 0.000 2.374 132 D HA 0.444 5.083 4.640 -0.001 0.000 0.240 132 D C -0.055 176.273 176.300 0.048 0.000 1.229 132 D CA 0.474 54.502 54.000 0.046 0.000 0.895 132 D CB 0.709 41.530 40.800 0.035 0.000 1.046 132 D HN 0.534 nan 8.370 nan 0.000 0.498 133 C N 0.720 120.055 119.300 0.058 0.000 2.505 133 C HA 0.517 4.976 4.460 -0.001 0.000 0.358 133 C C 1.619 176.649 174.990 0.068 0.000 1.226 133 C CA -0.489 58.562 59.018 0.054 0.000 1.900 133 C CB 1.626 29.393 27.740 0.046 0.000 2.306 133 C HN 0.696 nan 8.230 nan 0.000 0.512 134 S N -0.542 115.191 115.700 0.056 0.000 2.589 134 S HA 0.254 4.723 4.470 -0.001 0.000 0.235 134 S C 0.177 174.799 174.600 0.036 0.000 1.051 134 S CA 0.408 58.641 58.200 0.054 0.000 0.978 134 S CB -0.062 63.168 63.200 0.050 0.000 0.929 134 S HN 1.114 nan 8.310 nan 0.000 0.523 135 S N -0.474 115.245 115.700 0.033 0.000 2.625 135 S HA 0.617 5.086 4.470 -0.001 0.000 0.271 135 S C 0.610 175.227 174.600 0.028 0.000 1.161 135 S CA -0.181 58.034 58.200 0.025 0.000 0.820 135 S CB 0.948 64.158 63.200 0.017 0.000 1.137 135 S HN 0.013 nan 8.310 nan 0.000 0.470 136 V N 1.349 121.279 119.914 0.026 0.000 2.287 136 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 136 V C 2.110 178.215 176.094 0.020 0.000 1.053 136 V CA 2.510 64.826 62.300 0.026 0.000 1.027 136 V CB -0.980 30.858 31.823 0.025 0.000 0.646 136 V HN 0.892 nan 8.190 nan 0.000 0.447 137 D N 0.442 120.851 120.400 0.016 0.000 2.097 137 D HA -0.167 4.472 4.640 -0.001 0.000 0.195 137 D C 1.871 178.179 176.300 0.012 0.000 0.989 137 D CA 1.725 55.732 54.000 0.011 0.000 0.827 137 D CB -0.525 40.280 40.800 0.009 0.000 0.966 137 D HN 0.721 nan 8.370 nan 0.000 0.456 138 D N -0.017 120.392 120.400 0.015 0.000 2.144 138 D HA -0.080 4.560 4.640 -0.001 0.000 0.200 138 D C 2.150 178.460 176.300 0.016 0.000 0.978 138 D CA 1.473 55.482 54.000 0.015 0.000 0.833 138 D CB -1.011 39.800 40.800 0.018 0.000 0.961 138 D HN 0.228 nan 8.370 nan 0.000 0.470 139 G N 0.681 109.494 108.800 0.022 0.000 2.418 139 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 139 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 139 G C 1.798 176.706 174.900 0.013 0.000 1.158 139 G CA 0.768 45.882 45.100 0.023 0.000 0.771 139 G HN 0.332 nan 8.290 nan 0.000 0.545 140 L N 0.520 121.749 121.223 0.011 0.000 2.093 140 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 140 L C 3.396 180.265 176.870 -0.001 0.000 1.085 140 L CA 0.818 55.659 54.840 0.003 0.000 0.755 140 L CB -0.416 41.645 42.059 0.003 0.000 0.904 140 L HN 0.317 nan 8.230 nan 0.000 0.435 141 A N -0.595 122.226 122.820 0.001 0.000 1.877 141 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 141 A C 2.389 179.970 177.584 -0.004 0.000 1.186 141 A CA 1.904 53.940 52.037 -0.002 0.000 0.620 141 A CB -1.121 17.880 19.000 0.001 0.000 0.822 141 A HN 0.522 nan 8.150 nan 0.000 0.443 142 C N -1.366 117.934 119.300 0.000 0.000 2.435 142 C HA -0.048 4.411 4.460 -0.001 0.000 0.279 142 C C 2.829 177.815 174.990 -0.008 0.000 1.321 142 C CA 1.297 60.314 59.018 -0.001 0.000 1.752 142 C CB -1.011 26.733 27.740 0.007 0.000 1.959 142 C HN 0.778 nan 8.230 nan 0.000 0.500 143 Q N 1.501 121.296 119.800 -0.010 0.000 2.084 143 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 143 Q C 2.288 178.273 176.000 -0.024 0.000 0.978 143 Q CA 1.872 57.663 55.803 -0.020 0.000 0.844 143 Q CB -0.353 28.372 28.738 -0.020 0.000 0.898 143 Q HN 0.509 nan 8.270 nan 0.000 0.426 144 R N -0.103 120.385 120.500 -0.020 0.000 2.120 144 R HA -0.008 4.332 4.340 -0.001 0.000 0.234 144 R C 1.813 178.098 176.300 -0.026 0.000 1.123 144 R CA 1.346 57.432 56.100 -0.022 0.000 0.975 144 R CB -0.585 29.705 30.300 -0.017 0.000 0.866 144 R HN 0.450 nan 8.270 nan 0.000 0.446 145 L N -0.882 120.327 121.223 -0.023 0.000 2.456 145 L HA 0.146 4.486 4.340 -0.001 0.000 0.224 145 L C 1.146 177.991 176.870 -0.041 0.000 1.148 145 L CA 0.842 55.665 54.840 -0.028 0.000 0.825 145 L CB -0.217 41.831 42.059 -0.019 0.000 0.937 145 L HN 0.614 nan 8.230 nan 0.000 0.450 146 G N -0.467 108.310 108.800 -0.039 0.000 2.138 146 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.193 146 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.193 146 G C 0.343 175.223 174.900 -0.033 0.000 0.998 146 G CA -0.214 44.857 45.100 -0.049 0.000 0.668 146 G HN 0.467 nan 8.290 nan 0.000 0.516 147 A N 0.253 123.061 122.820 -0.020 0.000 2.540 147 A HA 0.463 4.782 4.320 -0.001 0.000 0.239 147 A C 1.340 178.913 177.584 -0.019 0.000 1.061 147 A CA 0.998 53.032 52.037 -0.005 0.000 0.758 147 A CB 0.283 19.284 19.000 0.001 0.000 0.991 147 A HN 0.278 nan 8.150 nan 0.000 0.502 148 D N 1.185 121.579 120.400 -0.010 0.000 2.149 148 D HA 0.012 4.652 4.640 -0.001 0.000 0.201 148 D C 0.327 176.569 176.300 -0.096 0.000 0.972 148 D CA 1.515 55.488 54.000 -0.045 0.000 0.835 148 D CB 0.099 40.887 40.800 -0.020 0.000 0.966 148 D HN 0.583 nan 8.370 nan 0.000 0.476 149 I N 1.284 121.823 120.570 -0.051 0.000 2.545 149 I HA 0.187 4.356 4.170 -0.001 0.000 0.292 149 I C -0.694 175.426 176.117 0.005 0.000 1.040 149 I CA -0.750 60.522 61.300 -0.046 0.000 1.068 149 I CB 2.918 40.931 38.000 0.022 0.000 1.251 149 I HN -0.274 nan 8.210 nan 0.000 0.424 150 I N 4.448 125.028 120.570 0.017 0.000 2.362 150 I HA 0.426 4.595 4.170 -0.001 0.000 0.289 150 I C 0.609 176.771 176.117 0.074 0.000 0.994 150 I CA -0.230 61.094 61.300 0.040 0.000 1.158 150 I CB 1.021 39.041 38.000 0.033 0.000 1.315 150 I HN 0.610 nan 8.210 nan 0.000 0.451 151 G N 3.141 111.988 108.800 0.078 0.000 2.412 151 G HA2 0.440 4.399 3.960 -0.001 0.000 0.318 151 G HA3 0.440 4.399 3.960 -0.001 0.000 0.318 151 G C 0.601 175.559 174.900 0.097 0.000 1.146 151 G CA -0.289 44.868 45.100 0.095 0.000 0.882 151 G HN 0.661 nan 8.290 nan 0.000 0.501 152 T N -1.416 113.209 114.554 0.118 0.000 3.235 152 T HA 0.168 4.517 4.350 -0.001 0.000 0.251 152 T C 1.177 175.967 174.700 0.149 0.000 1.060 152 T CA -0.005 62.171 62.100 0.127 0.000 0.949 152 T CB -0.453 68.500 68.868 0.142 0.000 1.020 152 T HN 0.380 nan 8.240 nan 0.000 0.564 156 G N 3.124 111.786 108.800 -0.230 0.000 2.195 156 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.224 156 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.224 156 G C 0.134 174.631 174.900 -0.671 0.000 0.990 156 G CA 0.554 45.353 45.100 -0.501 0.000 0.639 156 G HN 0.855 nan 8.290 nan 0.000 0.514 157 Y N 0.731 121.032 120.300 0.002 0.000 2.481 157 Y HA 0.315 4.864 4.550 -0.001 0.000 0.247 157 Y C 2.378 178.280 175.900 0.004 0.000 1.151 157 Y CA 0.873 58.977 58.100 0.006 0.000 1.238 157 Y CB 0.572 39.040 38.460 0.012 0.000 1.179 157 Y HN 0.384 nan 8.280 nan 0.000 0.524 158 T N -2.608 111.989 114.554 0.072 0.000 3.163 158 T HA 0.195 4.545 4.350 -0.001 0.000 0.252 158 T C 0.608 175.322 174.700 0.023 0.000 1.056 158 T CA 0.412 62.543 62.100 0.052 0.000 0.947 158 T CB -0.546 68.344 68.868 0.037 0.000 1.016 158 T HN 0.207 nan 8.240 nan 0.000 0.554 159 T N -1.826 112.734 114.554 0.009 0.000 2.804 159 T HA 0.615 4.964 4.350 -0.001 0.000 0.290 159 T C -2.550 172.157 174.700 0.010 0.000 1.099 159 T CA -1.499 60.603 62.100 0.003 0.000 1.011 159 T CB 1.516 70.375 68.868 -0.015 0.000 1.291 159 T HN -0.202 nan 8.240 nan 0.000 0.523 160 P HA 0.292 nan 4.420 nan 0.000 0.249 160 P C -0.637 176.664 177.300 0.002 0.000 1.229 160 P CA 0.298 63.408 63.100 0.017 0.000 0.788 160 P CB -0.026 31.683 31.700 0.014 0.000 1.072 161 D N -0.274 120.113 120.400 -0.022 0.000 2.256 161 D HA 0.323 4.962 4.640 -0.001 0.000 0.240 161 D C -0.137 176.109 176.300 -0.089 0.000 1.062 161 D CA 0.170 54.145 54.000 -0.042 0.000 0.832 161 D CB 1.166 41.942 40.800 -0.040 0.000 1.135 161 D HN -0.173 nan 8.370 nan 0.000 0.484 162 T N 2.604 117.095 114.554 -0.105 0.000 2.824 162 T HA 0.501 4.850 4.350 -0.001 0.000 0.282 162 T C -2.421 172.187 174.700 -0.153 0.000 0.993 162 T CA -1.401 60.579 62.100 -0.199 0.000 0.967 162 T CB 1.922 70.641 68.868 -0.249 0.000 0.960 162 T HN 0.047 nan 8.240 nan 0.000 0.441 163 P HA 0.193 nan 4.420 nan 0.000 0.272 163 P C 0.863 178.084 177.300 -0.131 0.000 1.230 163 P CA -0.349 62.670 63.100 -0.135 0.000 0.788 163 P CB 0.919 32.534 31.700 -0.142 0.000 0.949 164 E N 0.892 121.024 120.200 -0.114 0.000 2.047 164 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 164 E C 0.108 176.611 176.600 -0.160 0.000 0.987 164 E CA 0.809 57.135 56.400 -0.123 0.000 0.799 164 E CB 0.148 29.778 29.700 -0.118 0.000 0.752 164 E HN 0.410 nan 8.360 nan 0.000 0.449 165 E N 1.883 121.986 120.200 -0.162 0.000 2.373 165 E HA 0.153 4.502 4.350 -0.001 0.000 0.263 165 E C -2.124 174.332 176.600 -0.240 0.000 1.073 165 E CA -2.175 54.108 56.400 -0.194 0.000 0.894 165 E CB 0.575 30.181 29.700 -0.156 0.000 1.008 165 E HN 0.259 nan 8.360 nan 0.000 0.420 166 P HA 0.015 nan 4.420 nan 0.000 0.272 166 P C -0.202 176.931 177.300 -0.278 0.000 1.230 166 P CA -0.255 62.573 63.100 -0.454 0.000 0.788 166 P CB 0.561 31.638 31.700 -1.038 0.000 0.949 167 D N 1.561 121.850 120.400 -0.184 0.000 2.508 167 D HA 0.097 4.736 4.640 -0.001 0.000 0.224 167 D C 1.147 177.390 176.300 -0.095 0.000 1.171 167 D CA -0.028 53.906 54.000 -0.110 0.000 1.006 167 D CB -0.534 40.234 40.800 -0.053 0.000 1.073 167 D HN 0.193 nan 8.370 nan 0.000 0.513 168 L N 3.519 124.604 121.223 -0.231 0.000 2.072 168 L HA -0.020 4.319 4.340 -0.001 0.000 0.205 168 L C -0.565 176.083 176.870 -0.369 0.000 1.079 168 L CA 0.779 55.322 54.840 -0.494 0.000 0.752 168 L CB -1.011 40.393 42.059 -1.090 0.000 0.906 168 L HN 0.292 nan 8.230 nan 0.000 0.436 169 P HA -0.190 nan 4.420 nan 0.000 0.218 169 P C 1.708 179.072 177.300 0.107 0.000 1.149 169 P CA 1.022 64.184 63.100 0.105 0.000 0.817 169 P CB 0.081 31.834 31.700 0.088 0.000 0.785 170 L N -0.638 120.615 121.223 0.051 0.000 2.083 170 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 170 L C 2.079 179.011 176.870 0.103 0.000 1.083 170 L CA 1.737 56.618 54.840 0.069 0.000 0.752 170 L CB -1.119 40.969 42.059 0.050 0.000 0.899 170 L HN -0.190 nan 8.230 nan 0.000 0.433 171 V N 0.029 120.008 119.914 0.108 0.000 2.287 171 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 171 V C 2.648 178.860 176.094 0.197 0.000 1.053 171 V CA 2.283 64.668 62.300 0.141 0.000 1.027 171 V CB -0.744 31.152 31.823 0.120 0.000 0.646 171 V HN 0.560 nan 8.190 nan 0.000 0.447 172 K N 0.221 120.776 120.400 0.258 0.000 2.057 172 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 172 K C 2.191 178.909 176.600 0.196 0.000 1.050 172 K CA 1.404 57.844 56.287 0.255 0.000 0.935 172 K CB -0.351 32.319 32.500 0.284 0.000 0.715 172 K HN 0.394 nan 8.250 nan 0.000 0.439 173 A N 1.316 124.228 122.820 0.153 0.000 1.908 173 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 173 A C 2.108 179.747 177.584 0.091 0.000 1.181 173 A CA 1.421 53.520 52.037 0.103 0.000 0.627 173 A CB -0.620 18.428 19.000 0.080 0.000 0.818 173 A HN 0.330 nan 8.150 nan 0.000 0.445 174 L N -1.868 119.418 121.223 0.105 0.000 2.072 174 L HA -0.144 4.195 4.340 -0.001 0.000 0.205 174 L C 2.626 179.550 176.870 0.089 0.000 1.079 174 L CA 1.634 56.523 54.840 0.082 0.000 0.752 174 L CB -0.706 41.403 42.059 0.084 0.000 0.906 174 L HN 0.649 nan 8.230 nan 0.000 0.436 175 H N 0.437 119.539 119.070 0.052 0.000 2.319 175 H HA -0.206 4.349 4.556 -0.001 0.000 0.299 175 H C 1.764 177.110 175.328 0.030 0.000 1.092 175 H CA 2.077 58.152 56.048 0.046 0.000 1.302 175 H CB 0.022 29.825 29.762 0.069 0.000 1.373 175 H HN 0.209 nan 8.280 nan 0.000 0.497 176 D N -0.137 120.277 120.400 0.023 0.000 2.219 176 D HA -0.037 4.602 4.640 -0.001 0.000 0.205 176 D C 1.800 178.055 176.300 -0.075 0.000 0.970 176 D CA 1.143 55.118 54.000 -0.041 0.000 0.851 176 D CB -0.405 40.426 40.800 0.052 0.000 0.943 176 D HN 0.573 nan 8.370 nan 0.000 0.488 177 A N -0.517 122.274 122.820 -0.048 0.000 2.238 177 A HA 0.423 4.742 4.320 -0.001 0.000 0.208 177 A C 1.718 179.258 177.584 -0.073 0.000 1.177 177 A CA 1.021 53.032 52.037 -0.044 0.000 0.804 177 A CB -0.099 18.892 19.000 -0.015 0.000 0.823 177 A HN 0.240 nan 8.150 nan 0.000 0.482 178 G N -2.152 106.571 108.800 -0.128 0.000 2.163 178 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.213 178 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.213 178 G C 0.176 175.006 174.900 -0.116 0.000 0.991 178 G CA -0.119 44.899 45.100 -0.137 0.000 0.653 178 G HN 0.573 nan 8.290 nan 0.000 0.518 179 C N 0.537 119.786 119.300 -0.085 0.000 2.534 179 C HA 0.650 5.109 4.460 -0.001 0.000 0.385 179 C C 1.226 176.180 174.990 -0.060 0.000 1.264 179 C CA -0.600 58.383 59.018 -0.059 0.000 2.342 179 C CB 0.970 28.704 27.740 -0.010 0.000 2.564 179 C HN 0.572 nan 8.230 nan 0.000 0.603 180 R N 1.633 122.062 120.500 -0.119 0.000 2.205 180 R HA 0.476 4.815 4.340 -0.001 0.000 0.342 180 R C -1.341 174.930 176.300 -0.049 0.000 1.058 180 R CA -0.078 55.896 56.100 -0.210 0.000 0.904 180 R CB 0.190 30.180 30.300 -0.518 0.000 1.089 180 R HN 0.667 nan 8.270 nan 0.000 0.471 181 V N 7.111 127.099 119.914 0.124 0.000 2.394 181 V HA 0.334 4.453 4.120 -0.001 0.000 0.282 181 V C 0.389 176.632 176.094 0.247 0.000 1.031 181 V CA -0.671 61.729 62.300 0.166 0.000 0.881 181 V CB 1.651 33.575 31.823 0.170 0.000 0.982 181 V HN 0.704 nan 8.190 nan 0.000 0.451 182 I N 4.296 124.993 120.570 0.211 0.000 2.304 182 I HA 0.497 4.666 4.170 -0.001 0.000 0.291 182 I C 0.732 176.910 176.117 0.102 0.000 1.018 182 I CA -0.300 61.107 61.300 0.178 0.000 1.260 182 I CB 1.469 39.581 38.000 0.187 0.000 1.390 182 I HN 0.705 nan 8.210 nan 0.000 0.475 183 A N 6.385 129.219 122.820 0.023 0.000 2.409 183 A HA 0.423 4.742 4.320 -0.001 0.000 0.267 183 A C -0.099 177.510 177.584 0.043 0.000 1.127 183 A CA -0.016 52.017 52.037 -0.007 0.000 0.795 183 A CB 0.317 19.140 19.000 -0.295 0.000 1.061 183 A HN 0.796 nan 8.150 nan 0.000 0.502 184 E N 1.691 122.049 120.200 0.264 0.000 2.307 184 E HA 0.517 4.866 4.350 -0.001 0.000 0.280 184 E C -0.586 176.208 176.600 0.324 0.000 0.900 184 E CA -0.021 56.545 56.400 0.276 0.000 0.790 184 E CB 1.540 31.331 29.700 0.152 0.000 1.261 184 E HN 1.740 nan 8.360 nan 0.000 0.405 185 G N 3.975 112.972 108.800 0.328 0.000 3.084 185 G HA2 0.002 3.962 3.960 -0.001 0.000 0.543 185 G HA3 0.002 3.962 3.960 -0.001 0.000 0.543 185 G C -0.069 174.813 174.900 -0.030 0.000 1.239 185 G CA -0.251 44.969 45.100 0.200 0.000 1.190 185 G HN 0.722 nan 8.290 nan 0.000 0.549 186 R N -0.601 119.910 120.500 0.017 0.000 3.936 186 R HA -0.211 4.128 4.340 -0.001 0.000 0.366 186 R C -0.180 175.938 176.300 -0.304 0.000 1.158 186 R CA 1.285 57.316 56.100 -0.116 0.000 0.969 186 R CB -1.970 28.235 30.300 -0.158 0.000 1.504 186 R HN 0.653 nan 8.270 nan 0.000 0.538 187 Y N 1.360 121.677 120.300 0.027 0.000 2.734 187 Y HA 0.125 4.674 4.550 -0.002 0.000 0.353 187 Y C 1.252 177.154 175.900 0.003 0.000 1.244 187 Y CA -0.358 57.742 58.100 -0.001 0.000 1.950 187 Y CB -0.131 38.334 38.460 0.009 0.000 2.028 187 Y HN 0.085 nan 8.280 nan 0.000 0.421 188 N N 0.126 118.817 118.700 -0.016 0.000 2.461 188 N HA -0.026 4.713 4.740 -0.001 0.000 0.188 188 N C 0.006 175.495 175.510 -0.035 0.000 1.134 188 N CA 0.300 53.314 53.050 -0.060 0.000 0.878 188 N CB 0.318 38.523 38.487 -0.471 0.000 0.972 188 N HN 0.422 nan 8.380 nan 0.000 0.456 189 S N -1.621 114.078 115.700 -0.000 0.000 2.595 189 S HA 0.531 5.000 4.470 -0.001 0.000 0.281 189 S C -2.376 172.255 174.600 0.053 0.000 1.117 189 S CA -1.219 56.991 58.200 0.017 0.000 0.873 189 S CB 2.714 65.896 63.200 -0.030 0.000 1.108 189 S HN -0.316 nan 8.310 nan 0.000 0.477 190 P HA -0.076 nan 4.420 nan 0.000 0.216 190 P C 1.657 178.979 177.300 0.036 0.000 1.153 190 P CA 2.181 65.305 63.100 0.039 0.000 0.858 190 P CB -0.180 31.538 31.700 0.031 0.000 0.789 191 A N -0.795 122.043 122.820 0.029 0.000 1.908 191 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 191 A C 2.217 179.832 177.584 0.052 0.000 1.181 191 A CA 1.553 53.608 52.037 0.029 0.000 0.627 191 A CB -1.622 17.386 19.000 0.013 0.000 0.818 191 A HN 0.131 nan 8.150 nan 0.000 0.445 192 L N -1.013 120.252 121.223 0.070 0.000 2.093 192 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 192 L C 3.097 180.114 176.870 0.246 0.000 1.085 192 L CA 0.922 55.847 54.840 0.142 0.000 0.755 192 L CB -0.514 41.610 42.059 0.108 0.000 0.904 192 L HN 0.438 nan 8.230 nan 0.000 0.435 193 A N 0.106 123.029 122.820 0.171 0.000 1.933 193 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 193 A C 2.522 180.081 177.584 -0.042 0.000 1.175 193 A CA 1.743 53.778 52.037 -0.003 0.000 0.628 193 A CB -0.672 18.318 19.000 -0.017 0.000 0.814 193 A HN 0.403 nan 8.150 nan 0.000 0.444 194 A N -0.407 122.419 122.820 0.010 0.000 1.933 194 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 194 A C 1.889 179.496 177.584 0.038 0.000 1.175 194 A CA 1.669 53.711 52.037 0.008 0.000 0.628 194 A CB -0.402 18.608 19.000 0.016 0.000 0.814 194 A HN 0.448 nan 8.150 nan 0.000 0.444 195 E N 0.140 120.390 120.200 0.083 0.000 2.110 195 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 195 E C 2.285 178.998 176.600 0.188 0.000 0.988 195 E CA 1.211 57.705 56.400 0.157 0.000 0.804 195 E CB -0.665 29.135 29.700 0.167 0.000 0.745 195 E HN 0.597 nan 8.360 nan 0.000 0.458 196 A N 1.511 124.368 122.820 0.062 0.000 1.902 196 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 196 A C 2.201 179.789 177.584 0.006 0.000 1.181 196 A CA 1.042 53.062 52.037 -0.028 0.000 0.623 196 A CB -0.422 18.334 19.000 -0.407 0.000 0.818 196 A HN 0.126 nan 8.150 nan 0.000 0.443 197 I N -0.031 120.522 120.570 -0.028 0.000 2.163 197 I HA -0.232 3.937 4.170 -0.001 0.000 0.243 197 I C 2.537 178.653 176.117 -0.003 0.000 1.085 197 I CA 1.517 62.799 61.300 -0.030 0.000 1.347 197 I CB -1.286 36.689 38.000 -0.041 0.000 1.044 197 I HN 0.389 nan 8.210 nan 0.000 0.408 198 R N -0.391 120.137 120.500 0.045 0.000 2.127 198 R HA -0.198 4.141 4.340 -0.001 0.000 0.238 198 R C 2.060 178.355 176.300 -0.008 0.000 1.134 198 R CA 1.301 57.415 56.100 0.023 0.000 0.975 198 R CB -0.424 29.905 30.300 0.049 0.000 0.865 198 R HN 0.341 nan 8.270 nan 0.000 0.447 199 Y N -0.486 119.789 120.300 -0.043 0.000 2.546 199 Y HA 0.072 4.621 4.550 -0.001 0.000 0.287 199 Y C 1.574 177.412 175.900 -0.103 0.000 1.158 199 Y CA 1.035 59.114 58.100 -0.035 0.000 1.307 199 Y CB 0.628 39.095 38.460 0.011 0.000 1.036 199 Y HN 0.341 nan 8.280 nan 0.000 0.532 200 G N -0.949 107.801 108.800 -0.083 0.000 2.175 200 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.182 200 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.182 200 G C 0.229 174.963 174.900 -0.276 0.000 1.003 200 G CA -0.364 44.471 45.100 -0.442 0.000 0.666 200 G HN 0.516 nan 8.290 nan 0.000 0.506 201 A N -0.537 122.246 122.820 -0.061 0.000 2.498 201 A HA 0.449 4.768 4.320 -0.001 0.000 0.239 201 A C 0.919 178.561 177.584 0.097 0.000 1.068 201 A CA 1.134 53.187 52.037 0.027 0.000 0.766 201 A CB 0.256 19.234 19.000 -0.037 0.000 1.003 201 A HN 1.154 nan 8.150 nan 0.000 0.497 202 W N 2.684 123.976 121.300 -0.014 0.000 2.407 202 W HA 0.334 4.993 4.660 -0.001 0.000 0.305 202 W C 0.697 177.204 176.519 -0.020 0.000 1.196 202 W CA 1.648 58.994 57.345 0.003 0.000 1.311 202 W CB -0.021 29.461 29.460 0.035 0.000 1.135 202 W HN 0.913 nan 8.180 nan 0.000 0.514 203 A N -0.633 122.177 122.820 -0.016 0.000 2.583 203 A HA 0.658 4.977 4.320 -0.001 0.000 0.289 203 A C -1.867 175.646 177.584 -0.118 0.000 1.151 203 A CA -0.614 51.294 52.037 -0.215 0.000 0.695 203 A CB 1.393 20.152 19.000 -0.401 0.000 1.290 203 A HN -0.041 nan 8.150 nan 0.000 0.419 204 V N 0.870 120.689 119.914 -0.157 0.000 2.483 204 V HA 0.535 4.654 4.120 -0.001 0.000 0.297 204 V C -0.258 175.773 176.094 -0.104 0.000 1.027 204 V CA -0.398 61.789 62.300 -0.188 0.000 0.855 204 V CB 1.693 33.344 31.823 -0.286 0.000 0.995 204 V HN 0.896 nan 8.190 nan 0.000 0.424 205 T N 4.599 119.127 114.554 -0.043 0.000 2.767 205 T HA 0.615 4.964 4.350 -0.001 0.000 0.288 205 T C -0.289 174.451 174.700 0.066 0.000 0.963 205 T CA -0.269 61.840 62.100 0.014 0.000 1.019 205 T CB 1.402 70.294 68.868 0.041 0.000 0.923 205 T HN 0.385 nan 8.240 nan 0.000 0.468 206 V N 2.686 122.637 119.914 0.062 0.000 2.540 206 V HA 0.726 4.845 4.120 -0.001 0.000 0.302 206 V C 0.772 176.912 176.094 0.077 0.000 1.035 206 V CA -0.455 61.908 62.300 0.105 0.000 0.873 206 V CB 1.798 33.681 31.823 0.099 0.000 0.992 206 V HN 1.026 nan 8.190 nan 0.000 0.428 207 G N 1.697 110.551 108.800 0.091 0.000 2.478 207 G HA2 0.065 4.025 3.960 -0.001 0.000 0.211 207 G HA3 0.065 4.025 3.960 -0.001 0.000 0.211 207 G C 1.377 176.299 174.900 0.037 0.000 1.726 207 G CA 0.937 46.062 45.100 0.041 0.000 0.725 207 G HN 0.562 nan 8.290 nan 0.000 0.654 208 S N 1.512 117.249 115.700 0.062 0.000 2.372 208 S HA -0.154 4.315 4.470 -0.001 0.000 0.227 208 S C 2.557 177.193 174.600 0.061 0.000 1.044 208 S CA 1.696 59.901 58.200 0.009 0.000 1.050 208 S CB -0.468 62.840 63.200 0.180 0.000 0.901 208 S HN 0.653 nan 8.310 nan 0.000 0.447 209 A N -0.003 122.988 122.820 0.284 0.000 2.216 209 A HA 0.148 4.467 4.320 -0.001 0.000 0.214 209 A C 1.789 179.477 177.584 0.174 0.000 1.160 209 A CA 0.788 53.037 52.037 0.352 0.000 0.725 209 A CB -0.443 18.809 19.000 0.421 0.000 0.784 209 A HN 0.556 nan 8.150 nan 0.000 0.472 210 I N -2.100 118.527 120.570 0.093 0.000 3.812 210 I HA -0.004 4.165 4.170 -0.001 0.000 0.292 210 I C 1.845 177.966 176.117 0.006 0.000 1.206 210 I CA 1.310 62.642 61.300 0.052 0.000 1.370 210 I CB 0.357 38.384 38.000 0.045 0.000 1.328 210 I HN 0.323 nan 8.210 nan 0.000 0.453 211 T N -2.008 112.532 114.554 -0.024 0.000 3.091 211 T HA 0.336 4.685 4.350 -0.001 0.000 0.277 211 T C 0.670 175.307 174.700 -0.106 0.000 0.996 211 T CA -0.332 61.736 62.100 -0.054 0.000 0.897 211 T CB 0.032 68.872 68.868 -0.046 0.000 1.109 211 T HN 0.024 nan 8.240 nan 0.000 0.534 212 R N 1.227 121.634 120.500 -0.155 0.000 2.505 212 R HA 0.455 4.794 4.340 -0.001 0.000 0.284 212 R C 0.981 177.175 176.300 -0.177 0.000 1.324 212 R CA -0.343 55.609 56.100 -0.246 0.000 1.432 212 R CB 0.792 30.753 30.300 -0.564 0.000 1.107 212 R HN 0.196 nan 8.270 nan 0.000 0.587 213 L N 1.560 122.717 121.223 -0.109 0.000 2.043 213 L HA -0.250 4.090 4.340 -0.001 0.000 0.212 213 L C 1.285 178.107 176.870 -0.080 0.000 1.075 213 L CA 1.901 56.693 54.840 -0.080 0.000 0.752 213 L CB 0.226 42.252 42.059 -0.056 0.000 0.891 213 L HN 0.469 nan 8.230 nan 0.000 0.432 214 E N -0.882 119.286 120.200 -0.053 0.000 2.110 214 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 214 E C 1.998 178.565 176.600 -0.055 0.000 0.988 214 E CA 1.539 57.924 56.400 -0.026 0.000 0.804 214 E CB -0.295 29.415 29.700 0.017 0.000 0.745 214 E HN 0.640 nan 8.360 nan 0.000 0.458 215 H N -0.141 118.748 119.070 -0.301 0.000 2.293 215 H HA -0.082 4.473 4.556 -0.002 0.000 0.300 215 H C 2.224 177.018 175.328 -0.889 0.000 1.082 215 H CA 1.321 57.045 56.048 -0.540 0.000 1.308 215 H CB -0.087 29.337 29.762 -0.562 0.000 1.375 215 H HN 0.142 nan 8.280 nan 0.000 0.495 216 I N 0.332 120.542 120.570 -0.600 0.000 2.208 216 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 216 I C 2.747 178.848 176.117 -0.026 0.000 1.097 216 I CA 0.869 61.900 61.300 -0.449 0.000 1.363 216 I CB -0.381 37.576 38.000 -0.072 0.000 1.051 216 I HN 0.338 nan 8.210 nan 0.000 0.413 217 C N 1.020 120.300 119.300 -0.033 0.000 2.413 217 C HA -0.150 4.310 4.460 -0.001 0.000 0.276 217 C C 3.027 178.066 174.990 0.082 0.000 1.248 217 C CA 1.157 60.207 59.018 0.053 0.000 1.742 217 C CB -1.831 25.901 27.740 -0.013 0.000 2.017 217 C HN 0.700 nan 8.230 nan 0.000 0.481 218 G N -0.430 108.344 108.800 -0.043 0.000 2.440 218 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 218 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 218 G C 1.357 176.337 174.900 0.133 0.000 1.154 218 G CA 0.837 45.930 45.100 -0.012 0.000 0.767 218 G HN 0.532 nan 8.290 nan 0.000 0.552 219 W N 0.139 121.469 121.300 0.051 0.000 2.358 219 W HA 0.047 4.707 4.660 -0.001 0.000 0.303 219 W C 2.293 178.783 176.519 -0.048 0.000 1.208 219 W CA 0.390 57.721 57.345 -0.024 0.000 1.274 219 W CB -1.358 28.061 29.460 -0.069 0.000 1.138 219 W HN 0.296 nan 8.180 nan 0.000 0.515 220 Y N 1.048 121.488 120.300 0.234 0.000 2.163 220 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 220 Y C 2.413 178.366 175.900 0.088 0.000 1.136 220 Y CA 1.781 59.962 58.100 0.134 0.000 1.147 220 Y CB -1.023 37.494 38.460 0.095 0.000 0.987 220 Y HN -0.114 nan 8.280 nan 0.000 0.509 221 N N 0.284 119.120 118.700 0.226 0.000 2.104 221 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 221 N C 1.285 176.855 175.510 0.100 0.000 1.024 221 N CA 1.623 54.752 53.050 0.131 0.000 0.853 221 N CB -0.566 37.972 38.487 0.086 0.000 1.008 221 N HN 0.386 nan 8.380 nan 0.000 0.424 222 D N 0.862 121.325 120.400 0.104 0.000 2.104 222 D HA -0.103 4.536 4.640 -0.001 0.000 0.194 222 D C 1.818 178.148 176.300 0.051 0.000 0.994 222 D CA 1.391 55.434 54.000 0.072 0.000 0.830 222 D CB -0.329 40.521 40.800 0.083 0.000 0.959 222 D HN 0.267 nan 8.370 nan 0.000 0.452 223 A N 0.431 123.281 122.820 0.051 0.000 1.897 223 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 223 A C 2.435 180.045 177.584 0.044 0.000 1.181 223 A CA 0.696 52.748 52.037 0.025 0.000 0.620 223 A CB -0.703 18.291 19.000 -0.011 0.000 0.821 223 A HN 0.181 nan 8.150 nan 0.000 0.443 224 L N -0.661 120.608 121.223 0.076 0.000 2.046 224 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 224 L C 2.583 179.482 176.870 0.049 0.000 1.077 224 L CA 1.679 56.563 54.840 0.073 0.000 0.747 224 L CB -0.404 41.713 42.059 0.096 0.000 0.896 224 L HN 0.339 nan 8.230 nan 0.000 0.432 225 K N 0.049 120.477 120.400 0.046 0.000 2.057 225 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 225 K C 2.188 178.802 176.600 0.024 0.000 1.050 225 K CA 1.153 57.460 56.287 0.033 0.000 0.935 225 K CB -0.071 32.448 32.500 0.032 0.000 0.715 225 K HN 0.141 nan 8.250 nan 0.000 0.439 226 K N 0.839 121.252 120.400 0.023 0.000 2.097 226 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 226 K C 1.942 178.550 176.600 0.013 0.000 1.049 226 K CA 1.260 57.555 56.287 0.014 0.000 0.933 226 K CB -0.059 32.446 32.500 0.008 0.000 0.717 226 K HN 0.118 nan 8.250 nan 0.000 0.442 227 A N 0.476 123.307 122.820 0.018 0.000 2.067 227 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 227 A C 2.103 179.696 177.584 0.016 0.000 1.158 227 A CA 1.481 53.528 52.037 0.017 0.000 0.661 227 A CB -0.396 18.618 19.000 0.023 0.000 0.801 227 A HN 0.458 nan 8.150 nan 0.000 0.452 228 A N 0.228 123.059 122.820 0.018 0.000 1.903 228 A HA 0.212 4.532 4.320 -0.001 0.000 0.213 228 A C 1.833 179.424 177.584 0.011 0.000 1.185 228 A CA 1.032 53.079 52.037 0.015 0.000 0.628 228 A CB -1.006 18.004 19.000 0.017 0.000 0.830 228 A HN 0.906 nan 8.150 nan 0.000 0.446 229 S N 0.000 115.707 115.700 0.011 0.000 2.498 229 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 229 S CA 0.000 58.205 58.200 0.008 0.000 1.107 229 S CB 0.000 63.204 63.200 0.007 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517