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 1ad1_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKTKIMGILN VTPXXXXXXX XXXNVESAVT RVKAMMDEGA DIIDVGGVST DATA SEQUENCE XXXXXMITVE EELNRVLPVV EAIVGFDVKI SVDTFRSEVA EACLKLGVDI DATA SEQUENCE INDQWAGLYD HRMFQVVAKY DAEIVLMHNG NGNRDEPVVE EMLTSLLAQA DATA SEQUENCE HQAKIAGIPS NKIWLDPGIG FAKTRNEEAE VMARLDELVA TEYPVLLATS DATA SEQUENCE RKRFTKEMMG YDTTPVERDE VTAATTAYGI MKGVRAVRVH NVELNAKLAK DATA SEQUENCE GIDFLKENEN ARHNFS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.730 174.700 0.050 0.000 1.109 2 T CA 0.000 62.122 62.100 0.036 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 K N 2.609 123.044 120.400 0.060 0.000 2.380 3 K HA 0.443 4.617 4.320 -0.244 0.000 0.267 3 K C -0.524 176.125 176.600 0.082 0.000 0.990 3 K CA -0.006 56.322 56.287 0.068 0.000 0.946 3 K CB 0.146 32.686 32.500 0.067 0.000 0.937 3 K HN 0.005 nan 8.250 nan 0.000 0.491 4 T N 3.288 117.891 114.554 0.082 0.000 2.870 4 T HA 0.088 4.292 4.350 -0.244 0.000 0.300 4 T C -0.209 174.546 174.700 0.092 0.000 0.989 4 T CA -0.468 61.690 62.100 0.096 0.000 1.139 4 T CB 0.452 69.369 68.868 0.083 0.000 0.920 4 T HN 0.401 nan 8.240 nan 0.000 0.537 5 K N 2.968 123.436 120.400 0.113 0.000 2.218 5 K HA 0.335 4.509 4.320 -0.244 0.000 0.276 5 K C -0.233 176.383 176.600 0.026 0.000 1.022 5 K CA -0.678 55.651 56.287 0.070 0.000 0.946 5 K CB 0.891 33.440 32.500 0.082 0.000 1.000 5 K HN 0.403 nan 8.250 nan 0.000 0.468 6 I N 3.610 124.185 120.570 0.008 0.000 2.312 6 I HA 0.231 4.255 4.170 -0.244 0.000 0.290 6 I C 0.065 176.159 176.117 -0.038 0.000 1.008 6 I CA -0.418 60.878 61.300 -0.007 0.000 1.226 6 I CB 0.890 38.893 38.000 0.005 0.000 1.371 6 I HN 0.608 nan 8.210 nan 0.000 0.468 7 M N 5.784 125.345 119.600 -0.064 0.000 2.061 7 M HA 0.516 4.850 4.480 -0.244 0.000 0.346 7 M C 0.181 176.434 176.300 -0.078 0.000 1.112 7 M CA -0.334 54.911 55.300 -0.093 0.000 1.021 7 M CB 0.977 33.490 32.600 -0.144 0.000 1.530 7 M HN 0.704 nan 8.290 nan 0.000 0.437 8 G N 5.592 114.354 108.800 -0.064 0.000 2.415 8 G HA2 0.508 4.322 3.960 -0.244 0.000 0.269 8 G HA3 0.508 4.322 3.960 -0.244 0.000 0.269 8 G C -0.518 174.329 174.900 -0.088 0.000 1.209 8 G CA -0.712 44.351 45.100 -0.062 0.000 0.835 8 G HN 0.814 nan 8.290 nan 0.000 0.534 9 I N 1.187 121.678 120.570 -0.131 0.000 2.371 9 I HA 0.198 4.222 4.170 -0.244 0.000 0.290 9 I C -0.389 175.677 176.117 -0.085 0.000 1.028 9 I CA -0.408 60.794 61.300 -0.164 0.000 1.345 9 I CB 1.619 39.394 38.000 -0.375 0.000 1.407 9 I HN 0.179 nan 8.210 nan 0.000 0.501 10 L N 7.715 128.904 121.223 -0.057 0.000 2.433 10 L HA 0.350 4.544 4.340 -0.244 0.000 0.256 10 L C -0.355 176.506 176.870 -0.015 0.000 1.063 10 L CA -0.024 54.804 54.840 -0.020 0.000 0.922 10 L CB 0.681 42.733 42.059 -0.012 0.000 1.238 10 L HN 0.512 nan 8.230 nan 0.000 0.466 11 N N 2.329 121.031 118.700 0.003 0.000 2.411 11 N HA 0.254 4.848 4.740 -0.244 0.000 0.259 11 N C 0.682 176.198 175.510 0.010 0.000 1.103 11 N CA -0.161 52.896 53.050 0.012 0.000 0.954 11 N CB 0.992 39.504 38.487 0.041 0.000 1.085 11 N HN 0.499 nan 8.380 nan 0.000 0.485 12 V N 0.792 120.705 119.914 -0.001 0.000 3.121 12 V HA 0.202 4.175 4.120 -0.244 0.000 0.344 12 V C 0.650 176.741 176.094 -0.005 0.000 1.390 12 V CA -0.373 61.924 62.300 -0.004 0.000 1.177 12 V CB -0.700 31.114 31.823 -0.014 0.000 1.163 12 V HN 0.614 nan 8.190 nan 0.000 0.484 13 T N -0.363 114.192 114.554 0.001 0.000 2.904 13 T HA 0.636 4.840 4.350 -0.244 0.000 0.290 13 T C -1.590 173.113 174.700 0.005 0.000 1.018 13 T CA -0.914 61.187 62.100 0.001 0.000 1.075 13 T CB 0.784 69.657 68.868 0.009 0.000 0.986 13 T HN 0.381 nan 8.240 nan 0.000 0.523 26 V N 1.230 121.143 119.914 -0.002 0.000 2.343 26 V HA -0.224 3.749 4.120 -0.244 0.000 0.247 26 V C 2.074 178.177 176.094 0.015 0.000 1.051 26 V CA 2.299 64.599 62.300 0.000 0.000 1.036 26 V CB -0.861 30.956 31.823 -0.010 0.000 0.654 26 V HN 0.712 nan 8.190 nan 0.000 0.451 27 E N 1.276 121.485 120.200 0.015 0.000 2.070 27 E HA -0.205 3.998 4.350 -0.244 0.000 0.197 27 E C 2.449 179.066 176.600 0.028 0.000 1.004 27 E CA 1.919 58.333 56.400 0.024 0.000 0.805 27 E CB -0.622 29.088 29.700 0.017 0.000 0.744 27 E HN 0.781 nan 8.360 nan 0.000 0.451 28 S N 0.106 115.819 115.700 0.021 0.000 2.406 28 S HA 0.027 4.351 4.470 -0.244 0.000 0.228 28 S C 2.165 176.781 174.600 0.027 0.000 1.020 28 S CA 0.760 58.972 58.200 0.021 0.000 0.965 28 S CB -0.239 62.970 63.200 0.015 0.000 0.798 28 S HN 0.287 nan 8.310 nan 0.000 0.488 29 A N 1.748 124.585 122.820 0.028 0.000 1.873 29 A HA 0.085 4.259 4.320 -0.244 0.000 0.215 29 A C 2.407 180.028 177.584 0.061 0.000 1.186 29 A CA 1.599 53.656 52.037 0.034 0.000 0.616 29 A CB -1.167 17.846 19.000 0.021 0.000 0.823 29 A HN 0.428 nan 8.150 nan 0.000 0.442 30 V N -0.124 119.839 119.914 0.081 0.000 2.407 30 V HA -0.230 3.743 4.120 -0.244 0.000 0.248 30 V C 2.744 178.904 176.094 0.109 0.000 1.055 30 V CA 2.457 64.849 62.300 0.153 0.000 1.049 30 V CB -1.221 30.701 31.823 0.165 0.000 0.662 30 V HN 0.620 nan 8.190 nan 0.000 0.455 31 T N -0.255 114.335 114.554 0.060 0.000 2.674 31 T HA -0.250 3.954 4.350 -0.244 0.000 0.265 31 T C 2.117 176.827 174.700 0.017 0.000 1.039 31 T CA 1.934 64.051 62.100 0.028 0.000 1.150 31 T CB -0.289 68.591 68.868 0.021 0.000 0.864 31 T HN 0.276 nan 8.240 nan 0.000 0.427 32 R N 1.078 121.594 120.500 0.026 0.000 2.091 32 R HA -0.036 4.158 4.340 -0.244 0.000 0.238 32 R C 2.182 178.492 176.300 0.018 0.000 1.136 32 R CA 1.274 57.386 56.100 0.020 0.000 0.959 32 R CB -1.170 29.145 30.300 0.025 0.000 0.856 32 R HN 0.288 nan 8.270 nan 0.000 0.437 33 V N 1.026 120.966 119.914 0.042 0.000 2.407 33 V HA -0.232 3.741 4.120 -0.244 0.000 0.248 33 V C 2.162 178.238 176.094 -0.031 0.000 1.055 33 V CA 2.033 64.362 62.300 0.049 0.000 1.049 33 V CB -0.408 31.516 31.823 0.168 0.000 0.662 33 V HN 0.364 nan 8.190 nan 0.000 0.455 34 K N 0.230 120.588 120.400 -0.069 0.000 2.032 34 K HA -0.171 4.003 4.320 -0.244 0.000 0.209 34 K C 2.346 178.886 176.600 -0.100 0.000 1.048 34 K CA 1.588 57.779 56.287 -0.159 0.000 0.927 34 K CB -0.464 31.958 32.500 -0.130 0.000 0.712 34 K HN 0.472 nan 8.250 nan 0.000 0.441 35 A N 1.486 124.274 122.820 -0.052 0.000 1.883 35 A HA -0.186 3.987 4.320 -0.244 0.000 0.217 35 A C 2.174 179.739 177.584 -0.031 0.000 1.186 35 A CA 1.674 53.690 52.037 -0.035 0.000 0.624 35 A CB -0.521 18.469 19.000 -0.016 0.000 0.822 35 A HN 0.204 nan 8.150 nan 0.000 0.444 36 M N -1.277 118.308 119.600 -0.024 0.000 2.159 36 M HA -0.165 4.169 4.480 -0.244 0.000 0.263 36 M C 2.385 178.669 176.300 -0.027 0.000 1.063 36 M CA 1.617 56.907 55.300 -0.018 0.000 1.110 36 M CB -0.470 32.125 32.600 -0.008 0.000 1.374 36 M HN 0.451 nan 8.290 nan 0.000 0.411 37 M N -0.210 119.360 119.600 -0.049 0.000 2.132 37 M HA -0.198 4.136 4.480 -0.244 0.000 0.263 37 M C 1.472 177.741 176.300 -0.052 0.000 1.065 37 M CA 1.381 56.646 55.300 -0.059 0.000 1.122 37 M CB -0.624 31.909 32.600 -0.112 0.000 1.365 37 M HN 0.149 nan 8.290 nan 0.000 0.411 38 D N 0.728 121.093 120.400 -0.058 0.000 2.104 38 D HA -0.153 4.340 4.640 -0.244 0.000 0.194 38 D C 1.580 177.863 176.300 -0.027 0.000 0.994 38 D CA 1.319 55.293 54.000 -0.044 0.000 0.830 38 D CB -0.324 40.449 40.800 -0.044 0.000 0.959 38 D HN 0.444 nan 8.370 nan 0.000 0.452 39 E N -0.573 119.614 120.200 -0.021 0.000 2.515 39 E HA 0.125 4.329 4.350 -0.244 0.000 0.201 39 E C 0.959 177.556 176.600 -0.006 0.000 1.071 39 E CA 0.521 56.915 56.400 -0.010 0.000 0.880 39 E CB 0.121 29.818 29.700 -0.005 0.000 0.828 39 E HN 0.346 nan 8.360 nan 0.000 0.540 40 G N 0.600 109.394 108.800 -0.009 0.000 2.141 40 G HA2 -0.199 3.615 3.960 -0.244 0.000 0.164 40 G HA3 -0.199 3.615 3.960 -0.244 0.000 0.164 40 G C 0.154 175.053 174.900 -0.000 0.000 1.009 40 G CA -0.214 44.885 45.100 -0.002 0.000 0.677 40 G HN 0.403 nan 8.290 nan 0.000 0.508 41 A N 0.112 122.929 122.820 -0.006 0.000 2.409 41 A HA 0.598 4.771 4.320 -0.244 0.000 0.262 41 A C 1.046 178.628 177.584 -0.005 0.000 1.113 41 A CA 0.562 52.594 52.037 -0.008 0.000 0.790 41 A CB 0.385 19.377 19.000 -0.013 0.000 1.046 41 A HN 0.189 nan 8.150 nan 0.000 0.496 42 D N 1.211 121.608 120.400 -0.005 0.000 2.301 42 D HA 0.171 4.665 4.640 -0.244 0.000 0.206 42 D C 0.145 176.440 176.300 -0.009 0.000 0.979 42 D CA 1.245 55.246 54.000 0.002 0.000 0.874 42 D CB 0.307 41.113 40.800 0.010 0.000 0.968 42 D HN 0.586 nan 8.370 nan 0.000 0.510 43 I N 0.987 121.539 120.570 -0.031 0.000 2.802 43 I HA 0.232 4.255 4.170 -0.244 0.000 0.298 43 I C -0.990 175.101 176.117 -0.045 0.000 1.176 43 I CA -0.849 60.422 61.300 -0.048 0.000 1.025 43 I CB 3.105 41.041 38.000 -0.105 0.000 1.243 43 I HN -0.321 nan 8.210 nan 0.000 0.424 44 I N 3.096 123.646 120.570 -0.033 0.000 2.389 44 I HA 0.280 4.304 4.170 -0.244 0.000 0.288 44 I C -0.766 175.321 176.117 -0.050 0.000 0.999 44 I CA -0.290 60.993 61.300 -0.027 0.000 1.129 44 I CB 1.350 39.357 38.000 0.012 0.000 1.288 44 I HN 0.534 nan 8.210 nan 0.000 0.444 45 D N 6.208 126.567 120.400 -0.067 0.000 2.412 45 D HA 0.324 4.818 4.640 -0.244 0.000 0.224 45 D C -0.589 175.673 176.300 -0.063 0.000 1.093 45 D CA -0.159 53.794 54.000 -0.079 0.000 0.850 45 D CB 1.173 41.913 40.800 -0.101 0.000 1.046 45 D HN 0.146 nan 8.370 nan 0.000 0.507 46 V N 3.377 123.257 119.914 -0.057 0.000 2.432 46 V HA 0.664 4.637 4.120 -0.244 0.000 0.271 46 V C 1.037 177.098 176.094 -0.054 0.000 1.046 46 V CA -0.547 61.724 62.300 -0.049 0.000 0.945 46 V CB 1.295 33.088 31.823 -0.050 0.000 0.992 46 V HN 0.632 nan 8.190 nan 0.000 0.471 47 G N 2.597 111.371 108.800 -0.044 0.000 2.626 47 G HA2 0.539 4.352 3.960 -0.244 0.000 0.304 47 G HA3 0.539 4.352 3.960 -0.244 0.000 0.304 47 G C 0.503 175.381 174.900 -0.036 0.000 1.385 47 G CA 0.030 45.105 45.100 -0.041 0.000 0.957 47 G HN 0.904 nan 8.290 nan 0.000 0.504 48 G N 0.366 109.133 108.800 -0.055 0.000 3.044 48 G HA2 0.336 4.150 3.960 -0.244 0.000 0.223 48 G HA3 0.336 4.150 3.960 -0.244 0.000 0.223 48 G C 0.376 175.248 174.900 -0.047 0.000 1.123 48 G CA 0.660 45.728 45.100 -0.053 0.000 0.765 48 G HN 1.307 nan 8.290 nan 0.000 0.546 49 V N 0.105 119.994 119.914 -0.042 0.000 2.305 49 V HA 0.447 4.420 4.120 -0.244 0.000 0.275 49 V C 1.208 177.336 176.094 0.056 0.000 1.020 49 V CA -0.125 62.171 62.300 -0.008 0.000 0.811 49 V CB 0.381 32.172 31.823 -0.053 0.000 1.031 49 V HN 0.188 nan 8.190 nan 0.000 0.439 50 S N 2.229 117.962 115.700 0.055 0.000 2.420 50 S HA -0.174 4.149 4.470 -0.244 0.000 0.237 50 S C 1.187 175.854 174.600 0.111 0.000 1.023 50 S CA 1.367 59.611 58.200 0.072 0.000 0.991 50 S CB -0.697 62.534 63.200 0.053 0.000 0.792 50 S HN 1.582 nan 8.310 nan 0.000 0.488 58 I N 1.254 121.842 120.570 0.029 0.000 2.836 58 I HA 0.571 4.595 4.170 -0.244 0.000 0.285 58 I C 0.721 176.833 176.117 -0.009 0.000 1.174 58 I CA -0.288 61.015 61.300 0.004 0.000 1.405 58 I CB 0.878 38.870 38.000 -0.013 0.000 1.385 58 I HN 0.824 nan 8.210 nan 0.000 0.594 59 T N 1.865 116.413 114.554 -0.010 0.000 2.748 59 T HA 0.126 4.329 4.350 -0.244 0.000 0.304 59 T C 1.146 175.820 174.700 -0.043 0.000 1.041 59 T CA -0.589 61.502 62.100 -0.014 0.000 1.033 59 T CB 1.309 70.172 68.868 -0.009 0.000 0.995 59 T HN 0.498 nan 8.240 nan 0.000 0.536 60 V N 0.830 120.718 119.914 -0.044 0.000 2.358 60 V HA -0.110 3.864 4.120 -0.244 0.000 0.246 60 V C 2.863 178.919 176.094 -0.063 0.000 1.047 60 V CA 2.237 64.495 62.300 -0.069 0.000 1.035 60 V CB -0.975 30.817 31.823 -0.053 0.000 0.658 60 V HN 1.059 nan 8.190 nan 0.000 0.452 61 E N 0.191 120.366 120.200 -0.042 0.000 2.077 61 E HA -0.311 3.893 4.350 -0.244 0.000 0.193 61 E C 2.179 178.755 176.600 -0.040 0.000 0.989 61 E CA 1.737 58.115 56.400 -0.038 0.000 0.800 61 E CB -0.032 29.652 29.700 -0.025 0.000 0.746 61 E HN 0.625 nan 8.360 nan 0.000 0.452 62 E N 1.162 121.340 120.200 -0.037 0.000 2.110 62 E HA -0.223 3.981 4.350 -0.244 0.000 0.193 62 E C 1.861 178.432 176.600 -0.050 0.000 0.988 62 E CA 1.729 58.108 56.400 -0.036 0.000 0.804 62 E CB -0.198 29.486 29.700 -0.026 0.000 0.745 62 E HN 0.394 nan 8.360 nan 0.000 0.458 63 E N -0.264 119.894 120.200 -0.070 0.000 2.077 63 E HA -0.159 4.045 4.350 -0.244 0.000 0.193 63 E C 2.116 178.665 176.600 -0.085 0.000 0.989 63 E CA 1.127 57.472 56.400 -0.093 0.000 0.800 63 E CB -0.153 29.460 29.700 -0.145 0.000 0.746 63 E HN 0.350 nan 8.360 nan 0.000 0.452 64 L N 0.950 122.125 121.223 -0.079 0.000 2.093 64 L HA -0.168 4.026 4.340 -0.244 0.000 0.208 64 L C 2.153 178.988 176.870 -0.058 0.000 1.085 64 L CA 0.693 55.490 54.840 -0.071 0.000 0.755 64 L CB -0.376 41.644 42.059 -0.065 0.000 0.904 64 L HN 0.174 nan 8.230 nan 0.000 0.435 65 N N 0.161 118.832 118.700 -0.049 0.000 2.223 65 N HA -0.139 4.454 4.740 -0.244 0.000 0.185 65 N C 1.877 177.363 175.510 -0.039 0.000 1.016 65 N CA 1.103 54.129 53.050 -0.039 0.000 0.863 65 N CB -0.100 38.368 38.487 -0.031 0.000 0.983 65 N HN 0.359 nan 8.380 nan 0.000 0.429 66 R N -0.110 120.364 120.500 -0.043 0.000 2.052 66 R HA 0.110 4.304 4.340 -0.244 0.000 0.224 66 R C 2.147 178.420 176.300 -0.046 0.000 1.149 66 R CA 0.733 56.810 56.100 -0.040 0.000 0.962 66 R CB -0.515 29.761 30.300 -0.040 0.000 0.856 66 R HN -0.015 nan 8.270 nan 0.000 0.433 67 V N 1.507 121.386 119.914 -0.058 0.000 2.307 67 V HA -0.200 3.774 4.120 -0.244 0.000 0.245 67 V C 2.255 178.310 176.094 -0.066 0.000 1.045 67 V CA 1.345 63.606 62.300 -0.065 0.000 1.024 67 V CB -0.445 31.330 31.823 -0.081 0.000 0.651 67 V HN 0.160 nan 8.190 nan 0.000 0.449 68 L N 0.380 121.563 121.223 -0.067 0.000 1.990 68 L HA -0.123 4.071 4.340 -0.244 0.000 0.213 68 L C -0.009 176.822 176.870 -0.064 0.000 1.072 68 L CA 2.613 57.412 54.840 -0.069 0.000 0.755 68 L CB -1.948 40.072 42.059 -0.064 0.000 0.889 68 L HN 0.283 nan 8.230 nan 0.000 0.432 69 P HA -0.133 nan 4.420 nan 0.000 0.218 69 P C 1.973 179.238 177.300 -0.058 0.000 1.148 69 P CA 1.204 64.273 63.100 -0.051 0.000 0.822 69 P CB 0.047 31.724 31.700 -0.039 0.000 0.784 70 V N -0.766 119.115 119.914 -0.055 0.000 2.323 70 V HA -0.166 3.807 4.120 -0.244 0.000 0.244 70 V C 2.445 178.490 176.094 -0.082 0.000 1.041 70 V CA 1.580 63.847 62.300 -0.055 0.000 1.025 70 V CB -1.259 30.540 31.823 -0.040 0.000 0.656 70 V HN -0.045 nan 8.190 nan 0.000 0.451 71 V N 0.178 120.041 119.914 -0.084 0.000 2.392 71 V HA -0.284 3.690 4.120 -0.244 0.000 0.249 71 V C 2.444 178.463 176.094 -0.126 0.000 1.059 71 V CA 2.104 64.344 62.300 -0.101 0.000 1.051 71 V CB -0.733 31.033 31.823 -0.095 0.000 0.658 71 V HN 0.624 nan 8.190 nan 0.000 0.455 72 E N 0.187 120.320 120.200 -0.112 0.000 2.153 72 E HA -0.189 4.014 4.350 -0.244 0.000 0.194 72 E C 2.253 178.759 176.600 -0.157 0.000 0.988 72 E CA 1.325 57.655 56.400 -0.116 0.000 0.811 72 E CB -0.284 29.364 29.700 -0.088 0.000 0.746 72 E HN 0.637 nan 8.360 nan 0.000 0.466 73 A N 1.253 123.971 122.820 -0.170 0.000 1.935 73 A HA -0.041 4.133 4.320 -0.244 0.000 0.214 73 A C 2.169 179.463 177.584 -0.484 0.000 1.178 73 A CA 0.845 52.743 52.037 -0.231 0.000 0.640 73 A CB -0.377 18.541 19.000 -0.137 0.000 0.825 73 A HN 0.375 nan 8.150 nan 0.000 0.447 74 I N -3.947 116.347 120.570 -0.460 0.000 3.968 74 I HA 0.214 4.238 4.170 -0.244 0.000 0.328 74 I C 1.623 177.421 176.117 -0.531 0.000 1.290 74 I CA 0.350 61.197 61.300 -0.755 0.000 1.163 74 I CB 0.389 38.270 38.000 -0.197 0.000 1.024 74 I HN -0.041 nan 8.210 nan 0.000 0.413 75 V N 2.452 122.177 119.914 -0.315 0.000 2.720 75 V HA -0.052 3.921 4.120 -0.244 0.000 0.256 75 V C 2.200 178.208 176.094 -0.144 0.000 1.082 75 V CA 2.166 64.362 62.300 -0.173 0.000 1.101 75 V CB -0.587 31.159 31.823 -0.128 0.000 0.693 75 V HN 0.643 nan 8.190 nan 0.000 0.479 76 G N -1.320 107.343 108.800 -0.229 0.000 2.985 76 G HA2 0.035 3.848 3.960 -0.244 0.000 0.209 76 G HA3 0.035 3.848 3.960 -0.244 0.000 0.209 76 G C 0.349 175.271 174.900 0.037 0.000 1.165 76 G CA -0.290 44.748 45.100 -0.103 0.000 0.776 76 G HN 0.385 nan 8.290 nan 0.000 0.541 77 F N 1.086 121.030 119.950 -0.009 0.000 2.450 77 F HA 0.230 4.610 4.527 -0.245 0.000 0.339 77 F C 0.675 176.472 175.800 -0.005 0.000 1.146 77 F CA -1.752 56.244 58.000 -0.007 0.000 1.267 77 F CB 0.631 39.625 39.000 -0.010 0.000 1.178 77 F HN -0.050 nan 8.300 nan 0.000 0.585 78 D N 1.932 122.448 120.400 0.193 0.000 2.671 78 D HA 0.211 4.704 4.640 -0.244 0.000 0.228 78 D C -0.560 175.787 176.300 0.079 0.000 1.102 78 D CA 0.491 54.550 54.000 0.097 0.000 1.044 78 D CB 0.198 41.031 40.800 0.054 0.000 1.113 78 D HN 0.180 nan 8.370 nan 0.000 0.480 79 V N 0.784 120.756 119.914 0.096 0.000 3.098 79 V HA 0.150 4.124 4.120 -0.244 0.000 0.294 79 V C -1.062 175.066 176.094 0.056 0.000 1.351 79 V CA -0.995 61.345 62.300 0.068 0.000 0.999 79 V CB 2.553 34.420 31.823 0.074 0.000 1.104 79 V HN 0.021 nan 8.190 nan 0.000 0.438 80 K N 4.962 125.380 120.400 0.030 0.000 2.295 80 K HA 0.510 4.683 4.320 -0.244 0.000 0.270 80 K C -0.809 175.790 176.600 -0.002 0.000 1.011 80 K CA -0.373 55.922 56.287 0.013 0.000 0.953 80 K CB 0.797 33.298 32.500 0.002 0.000 0.956 80 K HN 0.426 nan 8.250 nan 0.000 0.477 81 I N 1.489 122.051 120.570 -0.014 0.000 2.406 81 I HA 0.158 4.182 4.170 -0.244 0.000 0.290 81 I C 0.123 176.210 176.117 -0.051 0.000 0.999 81 I CA -0.310 60.972 61.300 -0.030 0.000 1.124 81 I CB 1.387 39.365 38.000 -0.035 0.000 1.289 81 I HN 0.490 nan 8.210 nan 0.000 0.441 82 S N 5.385 121.045 115.700 -0.066 0.000 2.503 82 S HA 0.771 5.095 4.470 -0.244 0.000 0.301 82 S C -0.920 173.634 174.600 -0.077 0.000 1.087 82 S CA -0.411 57.740 58.200 -0.082 0.000 1.042 82 S CB 1.658 64.788 63.200 -0.117 0.000 1.043 82 S HN 0.305 nan 8.310 nan 0.000 0.489 83 V N 4.031 123.900 119.914 -0.076 0.000 2.487 83 V HA 0.388 4.362 4.120 -0.244 0.000 0.298 83 V C -0.461 175.587 176.094 -0.076 0.000 1.028 83 V CA -0.874 61.379 62.300 -0.078 0.000 0.860 83 V CB 1.789 33.561 31.823 -0.086 0.000 0.991 83 V HN 0.889 nan 8.190 nan 0.000 0.427 84 D N 3.312 123.667 120.400 -0.075 0.000 2.402 84 D HA 0.332 4.826 4.640 -0.244 0.000 0.235 84 D C -0.153 176.098 176.300 -0.082 0.000 1.226 84 D CA 0.618 54.579 54.000 -0.064 0.000 0.918 84 D CB 0.952 41.720 40.800 -0.052 0.000 1.043 84 D HN 0.658 nan 8.370 nan 0.000 0.506 85 T N 1.724 116.228 114.554 -0.084 0.000 2.889 85 T HA 0.397 4.601 4.350 -0.244 0.000 0.315 85 T C -0.204 174.447 174.700 -0.081 0.000 1.291 85 T CA -0.668 61.320 62.100 -0.186 0.000 1.028 85 T CB 0.549 69.291 68.868 -0.211 0.000 1.235 85 T HN 0.177 nan 8.240 nan 0.000 0.491 86 F N 0.998 120.899 119.950 -0.081 0.000 2.724 86 F HA 0.604 4.981 4.527 -0.250 0.000 0.310 86 F C 0.396 176.166 175.800 -0.049 0.000 1.107 86 F CA -0.937 57.039 58.000 -0.041 0.000 1.218 86 F CB 0.202 39.239 39.000 0.062 0.000 1.042 86 F HN 0.157 nan 8.300 nan 0.000 0.540 87 R N 0.970 121.352 120.500 -0.197 0.000 2.393 87 R HA 0.296 4.489 4.340 -0.244 0.000 0.315 87 R C 1.160 177.409 176.300 -0.085 0.000 0.952 87 R CA 0.188 56.231 56.100 -0.095 0.000 0.842 87 R CB 1.807 31.981 30.300 -0.211 0.000 1.163 87 R HN 0.298 nan 8.270 nan 0.000 0.450 88 S N 1.870 117.541 115.700 -0.049 0.000 2.419 88 S HA -0.201 4.123 4.470 -0.244 0.000 0.235 88 S C 1.143 175.715 174.600 -0.046 0.000 1.019 88 S CA 1.239 59.407 58.200 -0.053 0.000 0.982 88 S CB -0.018 63.145 63.200 -0.062 0.000 0.789 88 S HN 0.601 nan 8.310 nan 0.000 0.490 89 E N 1.204 121.373 120.200 -0.052 0.000 2.106 89 E HA -0.011 4.193 4.350 -0.244 0.000 0.192 89 E C 2.144 178.703 176.600 -0.069 0.000 0.984 89 E CA 1.098 57.469 56.400 -0.048 0.000 0.806 89 E CB -0.473 29.201 29.700 -0.044 0.000 0.750 89 E HN 0.446 nan 8.360 nan 0.000 0.458 90 V N 0.999 120.855 119.914 -0.098 0.000 2.323 90 V HA -0.213 3.761 4.120 -0.244 0.000 0.244 90 V C 2.244 178.270 176.094 -0.112 0.000 1.041 90 V CA 1.673 63.903 62.300 -0.117 0.000 1.025 90 V CB -0.860 30.866 31.823 -0.162 0.000 0.656 90 V HN 0.346 nan 8.190 nan 0.000 0.451 91 A N 0.151 122.909 122.820 -0.104 0.000 1.883 91 A HA -0.318 3.855 4.320 -0.244 0.000 0.217 91 A C 2.247 179.760 177.584 -0.119 0.000 1.186 91 A CA 2.318 54.298 52.037 -0.095 0.000 0.624 91 A CB -0.597 18.367 19.000 -0.060 0.000 0.822 91 A HN 0.639 nan 8.150 nan 0.000 0.444 92 E N -0.149 120.000 120.200 -0.085 0.000 2.058 92 E HA -0.120 4.084 4.350 -0.244 0.000 0.194 92 E C 2.079 178.557 176.600 -0.202 0.000 0.997 92 E CA 1.469 57.806 56.400 -0.104 0.000 0.801 92 E CB -0.362 29.358 29.700 0.033 0.000 0.746 92 E HN 0.514 nan 8.360 nan 0.000 0.450 93 A N 0.183 122.926 122.820 -0.129 0.000 1.908 93 A HA -0.233 3.940 4.320 -0.244 0.000 0.218 93 A C 2.500 179.987 177.584 -0.162 0.000 1.181 93 A CA 1.629 53.593 52.037 -0.122 0.000 0.627 93 A CB -0.993 17.953 19.000 -0.090 0.000 0.818 93 A HN 0.561 nan 8.150 nan 0.000 0.445 94 C N -1.063 118.136 119.300 -0.169 0.000 2.466 94 C HA 0.042 4.356 4.460 -0.244 0.000 0.278 94 C C 2.622 177.475 174.990 -0.228 0.000 1.288 94 C CA 0.837 59.755 59.018 -0.167 0.000 1.722 94 C CB -1.478 26.180 27.740 -0.136 0.000 2.017 94 C HN 0.625 nan 8.230 nan 0.000 0.488 95 L N 0.652 121.668 121.223 -0.344 0.000 2.083 95 L HA -0.166 4.027 4.340 -0.244 0.000 0.209 95 L C 2.584 179.081 176.870 -0.622 0.000 1.083 95 L CA 1.475 56.002 54.840 -0.521 0.000 0.752 95 L CB -0.543 41.048 42.059 -0.780 0.000 0.899 95 L HN 0.374 nan 8.230 nan 0.000 0.433 96 K N 0.088 120.131 120.400 -0.595 0.000 2.147 96 K HA -0.141 4.032 4.320 -0.244 0.000 0.205 96 K C 1.970 178.479 176.600 -0.152 0.000 1.049 96 K CA 1.121 57.228 56.287 -0.300 0.000 0.936 96 K CB -0.147 32.266 32.500 -0.146 0.000 0.722 96 K HN 0.298 nan 8.250 nan 0.000 0.446 97 L N -0.623 120.505 121.223 -0.158 0.000 2.376 97 L HA -0.013 4.181 4.340 -0.244 0.000 0.219 97 L C 1.113 177.927 176.870 -0.093 0.000 1.133 97 L CA 0.746 55.522 54.840 -0.107 0.000 0.816 97 L CB -0.099 41.894 42.059 -0.109 0.000 0.933 97 L HN 0.501 nan 8.230 nan 0.000 0.449 98 G N 0.305 109.040 108.800 -0.107 0.000 2.141 98 G HA2 -0.196 3.618 3.960 -0.244 0.000 0.164 98 G HA3 -0.196 3.618 3.960 -0.244 0.000 0.164 98 G C 0.195 175.058 174.900 -0.061 0.000 1.009 98 G CA -0.054 45.007 45.100 -0.065 0.000 0.677 98 G HN 0.155 nan 8.290 nan 0.000 0.508 99 V N -2.305 117.556 119.914 -0.088 0.000 3.051 99 V HA 0.570 4.543 4.120 -0.244 0.000 0.306 99 V C 1.019 177.092 176.094 -0.036 0.000 1.083 99 V CA 0.693 62.954 62.300 -0.066 0.000 1.104 99 V CB 1.289 33.063 31.823 -0.082 0.000 1.027 99 V HN 0.134 nan 8.190 nan 0.000 0.483 100 D N 1.626 122.015 120.400 -0.018 0.000 2.324 100 D HA 0.277 4.770 4.640 -0.244 0.000 0.212 100 D C 0.337 176.649 176.300 0.019 0.000 0.984 100 D CA 1.075 55.081 54.000 0.011 0.000 0.885 100 D CB 0.851 41.661 40.800 0.016 0.000 0.996 100 D HN 0.555 nan 8.370 nan 0.000 0.505 101 I N 1.082 121.645 120.570 -0.013 0.000 2.769 101 I HA 0.227 4.250 4.170 -0.244 0.000 0.298 101 I C -0.999 175.101 176.117 -0.028 0.000 1.128 101 I CA -0.813 60.478 61.300 -0.015 0.000 1.031 101 I CB 3.220 41.172 38.000 -0.080 0.000 1.235 101 I HN -0.277 nan 8.210 nan 0.000 0.423 102 I N 4.012 124.581 120.570 -0.002 0.000 2.382 102 I HA 0.276 4.300 4.170 -0.244 0.000 0.286 102 I C -0.438 175.673 176.117 -0.010 0.000 1.002 102 I CA -0.437 60.856 61.300 -0.010 0.000 1.135 102 I CB 1.261 39.269 38.000 0.014 0.000 1.288 102 I HN 0.521 nan 8.210 nan 0.000 0.448 103 N N 5.397 124.073 118.700 -0.041 0.000 2.500 103 N HA 0.093 4.686 4.740 -0.244 0.000 0.236 103 N C -0.840 174.654 175.510 -0.027 0.000 1.022 103 N CA -0.147 52.873 53.050 -0.050 0.000 0.935 103 N CB 0.641 39.075 38.487 -0.088 0.000 1.147 103 N HN 0.372 nan 8.380 nan 0.000 0.512 104 D N 2.447 122.848 120.400 0.001 0.000 2.396 104 D HA 0.139 4.632 4.640 -0.244 0.000 0.225 104 D C 0.686 176.957 176.300 -0.048 0.000 1.121 104 D CA -0.077 53.943 54.000 0.033 0.000 0.853 104 D CB 0.963 41.804 40.800 0.069 0.000 1.043 104 D HN 0.483 nan 8.370 nan 0.000 0.500 105 Q N 2.149 121.877 119.800 -0.121 0.000 2.364 105 Q HA -0.097 4.097 4.340 -0.244 0.000 0.209 105 Q C 0.694 176.284 176.000 -0.684 0.000 0.977 105 Q CA 1.032 56.547 55.803 -0.481 0.000 0.885 105 Q CB 0.302 28.665 28.738 -0.625 0.000 0.941 105 Q HN 0.633 nan 8.270 nan 0.000 0.464 106 W N -0.688 120.517 121.300 -0.158 0.000 3.132 106 W HA 0.439 4.947 4.660 -0.254 0.000 0.364 106 W C 0.429 176.926 176.519 -0.036 0.000 1.129 106 W CA 0.060 57.325 57.345 -0.133 0.000 1.815 106 W CB 0.733 30.117 29.460 -0.127 0.000 1.099 106 W HN -0.027 nan 8.180 nan 0.000 0.605 107 A N 0.596 123.499 122.820 0.139 0.000 2.704 107 A HA -0.036 4.138 4.320 -0.244 0.000 0.299 107 A C 1.629 179.360 177.584 0.246 0.000 1.507 107 A CA 1.543 53.690 52.037 0.183 0.000 0.776 107 A CB -1.832 17.267 19.000 0.165 0.000 1.027 107 A HN 1.298 nan 8.150 nan 0.000 0.475 108 G N -2.770 106.073 108.800 0.072 0.000 2.184 108 G HA2 -0.343 3.471 3.960 -0.244 0.000 0.264 108 G HA3 -0.343 3.471 3.960 -0.244 0.000 0.264 108 G C 0.804 175.699 174.900 -0.009 0.000 0.975 108 G CA 0.879 45.823 45.100 -0.259 0.000 0.642 108 G HN 1.271 nan 8.290 nan 0.000 0.536 109 L N -1.474 119.848 121.223 0.165 0.000 2.156 109 L HA 0.081 4.275 4.340 -0.244 0.000 0.208 109 L C 2.347 179.207 176.870 -0.016 0.000 1.095 109 L CA 1.454 56.364 54.840 0.116 0.000 0.770 109 L CB -0.354 41.813 42.059 0.179 0.000 0.914 109 L HN 0.343 nan 8.230 nan 0.000 0.439 110 Y N 0.074 120.303 120.300 -0.118 0.000 2.263 110 Y HA -0.110 4.290 4.550 -0.249 0.000 0.292 110 Y C 0.706 176.551 175.900 -0.092 0.000 1.130 110 Y CA 1.066 59.026 58.100 -0.234 0.000 1.179 110 Y CB 0.413 38.739 38.460 -0.224 0.000 0.998 110 Y HN 0.058 nan 8.280 nan 0.000 0.532 111 D N -1.068 119.385 120.400 0.087 0.000 2.386 111 D HA 0.057 4.550 4.640 -0.244 0.000 0.247 111 D C 0.732 176.928 176.300 -0.172 0.000 1.336 111 D CA -0.353 53.614 54.000 -0.055 0.000 0.976 111 D CB 0.223 41.046 40.800 0.038 0.000 1.257 111 D HN 0.491 nan 8.370 nan 0.000 0.570 112 H N 3.228 122.257 119.070 -0.068 0.000 2.460 112 H HA -0.077 4.328 4.556 -0.252 0.000 0.297 112 H C 0.812 176.110 175.328 -0.050 0.000 1.103 112 H CA 0.742 56.762 56.048 -0.047 0.000 1.292 112 H CB 0.104 29.878 29.762 0.021 0.000 1.376 112 H HN 0.304 nan 8.280 nan 0.000 0.531 113 R N -0.273 119.976 120.500 -0.419 0.000 2.280 113 R HA -0.033 4.160 4.340 -0.244 0.000 0.207 113 R C 2.258 178.486 176.300 -0.121 0.000 1.043 113 R CA 0.870 56.852 56.100 -0.197 0.000 1.006 113 R CB -0.216 29.939 30.300 -0.243 0.000 0.885 113 R HN 0.228 nan 8.270 nan 0.000 0.467 114 M N 0.463 119.928 119.600 -0.225 0.000 2.106 114 M HA -0.174 4.160 4.480 -0.244 0.000 0.259 114 M C 1.160 177.386 176.300 -0.123 0.000 1.068 114 M CA 1.779 56.944 55.300 -0.224 0.000 1.100 114 M CB -0.242 32.133 32.600 -0.374 0.000 1.351 114 M HN 0.004 nan 8.290 nan 0.000 0.404 115 F N 0.082 120.069 119.950 0.062 0.000 2.186 115 F HA -0.136 4.397 4.527 0.009 0.000 0.299 115 F C 2.383 178.213 175.800 0.050 0.000 1.090 115 F CA 1.416 59.451 58.000 0.057 0.000 1.307 115 F CB -1.395 37.636 39.000 0.050 0.000 1.019 115 F HN 0.283 nan 8.300 nan 0.000 0.489 116 Q N -0.184 119.741 119.800 0.209 0.000 2.119 116 Q HA -0.121 4.073 4.340 -0.244 0.000 0.201 116 Q C 2.399 178.456 176.000 0.096 0.000 0.972 116 Q CA 1.476 57.355 55.803 0.125 0.000 0.847 116 Q CB -0.444 28.349 28.738 0.091 0.000 0.903 116 Q HN 0.266 nan 8.270 nan 0.000 0.433 117 V N -0.041 119.938 119.914 0.108 0.000 2.307 117 V HA -0.212 3.761 4.120 -0.244 0.000 0.245 117 V C 2.145 178.384 176.094 0.241 0.000 1.045 117 V CA 1.363 63.761 62.300 0.162 0.000 1.024 117 V CB -0.341 31.561 31.823 0.132 0.000 0.651 117 V HN 0.191 nan 8.190 nan 0.000 0.449 118 V N 0.354 120.386 119.914 0.196 0.000 2.343 118 V HA -0.239 3.734 4.120 -0.244 0.000 0.247 118 V C 2.707 178.908 176.094 0.178 0.000 1.051 118 V CA 1.939 64.364 62.300 0.208 0.000 1.036 118 V CB -1.129 30.815 31.823 0.201 0.000 0.654 118 V HN 0.554 nan 8.190 nan 0.000 0.451 119 A N -0.184 122.718 122.820 0.136 0.000 1.933 119 A HA -0.286 3.887 4.320 -0.244 0.000 0.218 119 A C 2.336 179.927 177.584 0.013 0.000 1.175 119 A CA 2.214 54.297 52.037 0.077 0.000 0.628 119 A CB -0.528 18.510 19.000 0.063 0.000 0.814 119 A HN 0.532 nan 8.150 nan 0.000 0.444 120 K N -1.813 118.558 120.400 -0.049 0.000 2.152 120 K HA -0.176 3.997 4.320 -0.244 0.000 0.206 120 K C 0.927 177.257 176.600 -0.450 0.000 1.048 120 K CA 1.742 57.862 56.287 -0.278 0.000 0.933 120 K CB -0.228 32.025 32.500 -0.412 0.000 0.721 120 K HN 0.609 nan 8.250 nan 0.000 0.447 121 Y N -0.011 120.307 120.300 0.030 0.000 2.467 121 Y HA 0.133 4.533 4.550 -0.250 0.000 0.250 121 Y C -0.287 175.631 175.900 0.031 0.000 1.155 121 Y CA -0.198 57.917 58.100 0.025 0.000 1.249 121 Y CB 0.389 38.861 38.460 0.020 0.000 1.146 121 Y HN 0.150 nan 8.280 nan 0.000 0.524 122 D N 0.542 121.018 120.400 0.126 0.000 2.737 122 D HA -0.144 4.349 4.640 -0.244 0.000 0.238 122 D C -0.164 176.210 176.300 0.123 0.000 1.157 122 D CA 0.689 54.750 54.000 0.101 0.000 0.694 122 D CB -0.696 40.146 40.800 0.069 0.000 1.021 122 D HN 0.399 nan 8.370 nan 0.000 0.420 123 A N 1.159 124.065 122.820 0.142 0.000 2.347 123 A HA 0.806 4.980 4.320 -0.244 0.000 0.301 123 A C 0.106 177.773 177.584 0.138 0.000 1.163 123 A CA -0.674 51.440 52.037 0.128 0.000 0.860 123 A CB 1.136 20.208 19.000 0.120 0.000 1.367 123 A HN 0.257 nan 8.150 nan 0.000 0.461 124 E N -0.774 119.512 120.200 0.143 0.000 2.232 124 E HA 0.646 4.849 4.350 -0.244 0.000 0.265 124 E C -1.204 175.503 176.600 0.178 0.000 1.001 124 E CA -0.460 56.060 56.400 0.200 0.000 0.870 124 E CB 2.321 32.186 29.700 0.274 0.000 1.175 124 E HN 0.508 nan 8.360 nan 0.000 0.407 125 I N 0.945 121.655 120.570 0.234 0.000 2.656 125 I HA 0.282 4.306 4.170 -0.244 0.000 0.292 125 I C -1.592 174.661 176.117 0.227 0.000 1.144 125 I CA -0.977 60.438 61.300 0.191 0.000 1.038 125 I CB 1.703 39.838 38.000 0.225 0.000 1.244 125 I HN 0.236 nan 8.210 nan 0.000 0.420 126 V N 7.635 127.628 119.914 0.132 0.000 2.394 126 V HA 0.377 4.350 4.120 -0.244 0.000 0.282 126 V C -0.046 176.114 176.094 0.109 0.000 1.031 126 V CA -0.535 61.847 62.300 0.136 0.000 0.881 126 V CB 1.382 33.206 31.823 0.002 0.000 0.982 126 V HN 0.477 nan 8.190 nan 0.000 0.451 127 L N 5.839 127.133 121.223 0.119 0.000 2.262 127 L HA 0.538 4.732 4.340 -0.244 0.000 0.288 127 L C -0.058 176.836 176.870 0.040 0.000 1.035 127 L CA -0.006 54.890 54.840 0.093 0.000 0.820 127 L CB 1.093 43.205 42.059 0.089 0.000 1.204 127 L HN 0.614 nan 8.230 nan 0.000 0.424 128 M N 3.772 123.357 119.600 -0.025 0.000 2.264 128 M HA 0.248 4.581 4.480 -0.244 0.000 0.352 128 M C -0.002 176.243 176.300 -0.092 0.000 1.173 128 M CA -0.496 54.748 55.300 -0.094 0.000 1.075 128 M CB 1.105 33.553 32.600 -0.253 0.000 1.621 128 M HN 0.566 nan 8.290 nan 0.000 0.457 129 H N 4.760 123.756 119.070 -0.123 0.000 2.886 129 H HA 0.177 4.584 4.556 -0.248 0.000 0.329 129 H C -1.300 173.919 175.328 -0.182 0.000 1.044 129 H CA 0.578 56.569 56.048 -0.094 0.000 1.456 129 H CB 0.594 30.331 29.762 -0.040 0.000 1.464 129 H HN 0.720 nan 8.280 nan 0.000 0.573 130 N N 2.157 120.443 118.700 -0.690 0.000 3.116 130 N HA 0.302 4.895 4.740 -0.244 0.000 0.244 130 N C -0.737 174.524 175.510 -0.414 0.000 1.485 130 N CA 0.673 53.309 53.050 -0.690 0.000 0.884 130 N CB 1.412 39.237 38.487 -1.105 0.000 1.415 130 N HN 1.011 nan 8.380 nan 0.000 0.524 131 G N 1.406 110.102 108.800 -0.173 0.000 2.804 131 G HA2 -0.212 3.602 3.960 -0.244 0.000 0.230 131 G HA3 -0.212 3.602 3.960 -0.244 0.000 0.230 131 G C -0.172 174.770 174.900 0.071 0.000 1.386 131 G CA 0.581 45.809 45.100 0.214 0.000 0.875 131 G HN 1.568 nan 8.290 nan 0.000 0.557 132 N N -0.973 117.800 118.700 0.121 0.000 2.725 132 N HA -0.110 4.484 4.740 -0.244 0.000 0.251 132 N C 1.608 177.165 175.510 0.079 0.000 1.031 132 N CA 2.382 55.486 53.050 0.091 0.000 0.720 132 N CB -1.128 37.420 38.487 0.102 0.000 0.930 132 N HN 1.934 nan 8.380 nan 0.000 0.543 133 G N -0.016 108.828 108.800 0.074 0.000 2.450 133 G HA2 -0.246 3.568 3.960 -0.244 0.000 0.220 133 G HA3 -0.246 3.568 3.960 -0.244 0.000 0.220 133 G C 0.968 175.904 174.900 0.060 0.000 1.130 133 G CA 0.713 45.852 45.100 0.065 0.000 0.760 133 G HN 0.573 nan 8.290 nan 0.000 0.557 134 N N 0.978 119.712 118.700 0.056 0.000 2.466 134 N HA 0.066 4.660 4.740 -0.244 0.000 0.251 134 N C 0.327 175.867 175.510 0.049 0.000 1.164 134 N CA -0.245 52.834 53.050 0.047 0.000 0.888 134 N CB 0.244 38.754 38.487 0.039 0.000 1.177 134 N HN 0.568 nan 8.380 nan 0.000 0.498 135 R N -0.215 120.321 120.500 0.061 0.000 2.678 135 R HA -0.040 4.154 4.340 -0.244 0.000 0.264 135 R C 0.112 176.442 176.300 0.049 0.000 0.995 135 R CA 0.192 56.330 56.100 0.064 0.000 1.098 135 R CB 0.751 31.102 30.300 0.085 0.000 0.949 135 R HN -0.068 nan 8.270 nan 0.000 0.422 136 D N 0.671 121.098 120.400 0.044 0.000 2.232 136 D HA -0.101 4.392 4.640 -0.244 0.000 0.220 136 D C 0.184 176.503 176.300 0.032 0.000 0.982 136 D CA 1.100 55.120 54.000 0.034 0.000 0.892 136 D CB 0.053 40.870 40.800 0.029 0.000 1.040 136 D HN 0.681 nan 8.370 nan 0.000 0.463 137 E N 0.991 121.211 120.200 0.033 0.000 2.392 137 E HA 0.171 4.374 4.350 -0.244 0.000 0.256 137 E C -2.381 174.236 176.600 0.029 0.000 1.145 137 E CA -1.561 54.855 56.400 0.027 0.000 0.929 137 E CB -0.270 29.444 29.700 0.024 0.000 0.998 137 E HN -0.020 nan 8.360 nan 0.000 0.442 138 P HA -0.085 nan 4.420 nan 0.000 0.266 138 P C 0.944 178.254 177.300 0.017 0.000 1.195 138 P CA -0.060 63.052 63.100 0.020 0.000 0.768 138 P CB 0.748 32.456 31.700 0.013 0.000 0.838 139 V N 4.417 124.345 119.914 0.022 0.000 2.317 139 V HA -0.255 3.719 4.120 -0.244 0.000 0.251 139 V C 1.885 177.947 176.094 -0.054 0.000 1.065 139 V CA 2.323 64.632 62.300 0.014 0.000 1.049 139 V CB -0.605 31.240 31.823 0.037 0.000 0.651 139 V HN 0.339 nan 8.190 nan 0.000 0.450 140 V N -0.104 119.782 119.914 -0.046 0.000 2.358 140 V HA -0.244 3.730 4.120 -0.244 0.000 0.246 140 V C 2.394 178.447 176.094 -0.067 0.000 1.047 140 V CA 2.415 64.673 62.300 -0.070 0.000 1.035 140 V CB -0.771 31.030 31.823 -0.036 0.000 0.658 140 V HN 0.667 nan 8.190 nan 0.000 0.452 141 E N -0.321 119.859 120.200 -0.035 0.000 2.106 141 E HA -0.214 3.990 4.350 -0.244 0.000 0.192 141 E C 2.330 178.917 176.600 -0.023 0.000 0.984 141 E CA 0.999 57.386 56.400 -0.022 0.000 0.806 141 E CB -0.149 29.547 29.700 -0.006 0.000 0.750 141 E HN 0.524 nan 8.360 nan 0.000 0.458 142 E N 1.155 121.345 120.200 -0.017 0.000 2.072 142 E HA -0.197 4.007 4.350 -0.244 0.000 0.191 142 E C 2.022 178.608 176.600 -0.023 0.000 0.985 142 E CA 0.806 57.216 56.400 0.016 0.000 0.801 142 E CB -0.051 29.690 29.700 0.068 0.000 0.750 142 E HN 0.250 nan 8.360 nan 0.000 0.452 143 M N 0.294 119.766 119.600 -0.213 0.000 2.067 143 M HA -0.197 4.137 4.480 -0.244 0.000 0.260 143 M C 2.329 178.527 176.300 -0.170 0.000 1.069 143 M CA 1.371 56.376 55.300 -0.492 0.000 1.117 143 M CB -0.131 32.052 32.600 -0.696 0.000 1.334 143 M HN 0.098 nan 8.290 nan 0.000 0.407 144 L N -0.402 120.756 121.223 -0.108 0.000 1.989 144 L HA -0.247 3.947 4.340 -0.244 0.000 0.211 144 L C 2.429 179.294 176.870 -0.009 0.000 1.071 144 L CA 2.008 56.822 54.840 -0.042 0.000 0.749 144 L CB -1.253 40.790 42.059 -0.026 0.000 0.890 144 L HN 0.382 nan 8.230 nan 0.000 0.431 145 T N -1.353 113.200 114.554 -0.001 0.000 2.684 145 T HA -0.239 3.965 4.350 -0.244 0.000 0.267 145 T C 2.146 176.869 174.700 0.040 0.000 1.036 145 T CA 1.844 63.955 62.100 0.019 0.000 1.148 145 T CB -0.248 68.633 68.868 0.022 0.000 0.863 145 T HN 0.303 nan 8.240 nan 0.000 0.436 146 S N 0.500 116.239 115.700 0.065 0.000 2.355 146 S HA 0.027 4.351 4.470 -0.244 0.000 0.222 146 S C 2.056 176.712 174.600 0.093 0.000 1.031 146 S CA 0.798 59.062 58.200 0.107 0.000 0.993 146 S CB -0.484 62.829 63.200 0.189 0.000 0.859 146 S HN 0.405 nan 8.310 nan 0.000 0.453 147 L N 0.920 122.184 121.223 0.067 0.000 2.056 147 L HA -0.051 4.143 4.340 -0.244 0.000 0.207 147 L C 2.382 179.226 176.870 -0.043 0.000 1.078 147 L CA 1.063 55.915 54.840 0.020 0.000 0.749 147 L CB -0.535 41.520 42.059 -0.007 0.000 0.901 147 L HN 0.357 nan 8.230 nan 0.000 0.433 148 L N -0.603 120.607 121.223 -0.021 0.000 2.217 148 L HA -0.124 4.069 4.340 -0.244 0.000 0.211 148 L C 2.813 179.697 176.870 0.023 0.000 1.107 148 L CA 0.793 55.627 54.840 -0.011 0.000 0.783 148 L CB -0.621 41.465 42.059 0.046 0.000 0.919 148 L HN 0.216 nan 8.230 nan 0.000 0.442 149 A N -0.613 122.230 122.820 0.039 0.000 1.872 149 A HA -0.175 3.999 4.320 -0.244 0.000 0.214 149 A C 2.245 179.879 177.584 0.083 0.000 1.187 149 A CA 1.033 53.112 52.037 0.069 0.000 0.614 149 A CB -0.283 18.757 19.000 0.066 0.000 0.826 149 A HN 0.314 nan 8.150 nan 0.000 0.442 150 Q N -0.351 119.486 119.800 0.062 0.000 2.167 150 Q HA -0.052 4.141 4.340 -0.244 0.000 0.202 150 Q C 2.338 178.264 176.000 -0.125 0.000 0.970 150 Q CA 1.464 57.302 55.803 0.058 0.000 0.855 150 Q CB -0.752 28.090 28.738 0.173 0.000 0.911 150 Q HN 0.654 nan 8.270 nan 0.000 0.438 151 A N 0.214 122.950 122.820 -0.140 0.000 1.933 151 A HA -0.232 3.942 4.320 -0.244 0.000 0.218 151 A C 1.954 179.445 177.584 -0.155 0.000 1.175 151 A CA 1.870 53.762 52.037 -0.241 0.000 0.628 151 A CB -0.768 17.964 19.000 -0.447 0.000 0.814 151 A HN 0.490 nan 8.150 nan 0.000 0.444 152 H N -0.453 118.542 119.070 -0.125 0.000 2.321 152 H HA -0.130 4.311 4.556 -0.191 0.000 0.300 152 H C 2.120 177.353 175.328 -0.157 0.000 1.087 152 H CA 2.134 58.131 56.048 -0.086 0.000 1.319 152 H CB -0.060 29.678 29.762 -0.040 0.000 1.379 152 H HN 0.350 nan 8.280 nan 0.000 0.501 153 Q N 0.242 119.846 119.800 -0.326 0.000 2.096 153 Q HA -0.103 4.090 4.340 -0.244 0.000 0.204 153 Q C 2.592 178.153 176.000 -0.731 0.000 0.982 153 Q CA 1.354 56.900 55.803 -0.428 0.000 0.850 153 Q CB -0.768 27.848 28.738 -0.204 0.000 0.901 153 Q HN 0.653 nan 8.270 nan 0.000 0.422 154 A N 1.317 123.505 122.820 -1.053 0.000 1.902 154 A HA -0.206 3.968 4.320 -0.244 0.000 0.217 154 A C 2.118 179.466 177.584 -0.394 0.000 1.181 154 A CA 1.686 53.121 52.037 -1.004 0.000 0.623 154 A CB -0.344 18.226 19.000 -0.717 0.000 0.818 154 A HN 0.289 nan 8.150 nan 0.000 0.443 155 K N -0.041 120.178 120.400 -0.302 0.000 2.057 155 K HA -0.085 4.089 4.320 -0.244 0.000 0.207 155 K C 1.785 178.277 176.600 -0.180 0.000 1.049 155 K CA 1.635 57.819 56.287 -0.172 0.000 0.931 155 K CB -0.514 31.919 32.500 -0.112 0.000 0.714 155 K HN 0.793 nan 8.250 nan 0.000 0.440 156 I N -2.213 118.186 120.570 -0.285 0.000 3.334 156 I HA -0.008 4.015 4.170 -0.244 0.000 0.282 156 I C 1.759 177.809 176.117 -0.112 0.000 1.313 156 I CA 0.826 62.001 61.300 -0.209 0.000 1.396 156 I CB -0.151 37.678 38.000 -0.285 0.000 1.054 156 I HN -0.084 nan 8.210 nan 0.000 0.495 157 A N 1.254 124.015 122.820 -0.099 0.000 2.195 157 A HA 0.489 4.663 4.320 -0.244 0.000 0.210 157 A C 1.872 179.455 177.584 -0.000 0.000 1.165 157 A CA 0.642 52.675 52.037 -0.007 0.000 0.806 157 A CB -0.269 18.776 19.000 0.074 0.000 0.847 157 A HN 0.786 nan 8.150 nan 0.000 0.482 158 G N -1.004 107.779 108.800 -0.027 0.000 2.175 158 G HA2 -0.139 3.674 3.960 -0.244 0.000 0.182 158 G HA3 -0.139 3.674 3.960 -0.244 0.000 0.182 158 G C 0.014 174.917 174.900 0.005 0.000 1.003 158 G CA -0.082 45.012 45.100 -0.010 0.000 0.666 158 G HN 0.349 nan 8.290 nan 0.000 0.506 159 I N 2.312 122.885 120.570 0.004 0.000 2.416 159 I HA 0.282 4.306 4.170 -0.244 0.000 0.288 159 I C -1.768 174.361 176.117 0.021 0.000 1.051 159 I CA -2.071 59.249 61.300 0.032 0.000 1.375 159 I CB 1.083 39.114 38.000 0.051 0.000 1.407 159 I HN -0.123 nan 8.210 nan 0.000 0.516 160 P HA 0.001 nan 4.420 nan 0.000 0.268 160 P C 0.668 177.994 177.300 0.042 0.000 1.204 160 P CA -0.090 63.027 63.100 0.029 0.000 0.768 160 P CB 0.677 32.396 31.700 0.031 0.000 0.842 161 S N 2.075 117.795 115.700 0.034 0.000 2.419 161 S HA -0.201 4.122 4.470 -0.244 0.000 0.235 161 S C 1.285 175.912 174.600 0.044 0.000 1.019 161 S CA 1.335 59.576 58.200 0.068 0.000 0.982 161 S CB -0.986 62.217 63.200 0.005 0.000 0.789 161 S HN 0.579 nan 8.310 nan 0.000 0.490 162 N N 1.078 119.775 118.700 -0.006 0.000 2.398 162 N HA 0.048 4.641 4.740 -0.244 0.000 0.188 162 N C 0.596 176.089 175.510 -0.029 0.000 1.122 162 N CA 0.171 53.191 53.050 -0.050 0.000 0.866 162 N CB -0.237 38.217 38.487 -0.055 0.000 0.970 162 N HN 0.488 nan 8.380 nan 0.000 0.462 163 K N 0.326 120.752 120.400 0.044 0.000 2.455 163 K HA 0.366 4.540 4.320 -0.244 0.000 0.206 163 K C -0.347 176.364 176.600 0.184 0.000 1.027 163 K CA -0.118 56.240 56.287 0.118 0.000 1.113 163 K CB 0.758 33.335 32.500 0.129 0.000 0.850 163 K HN 0.158 nan 8.250 nan 0.000 0.503 164 I N 0.848 121.493 120.570 0.125 0.000 2.378 164 I HA 0.295 4.318 4.170 -0.244 0.000 0.291 164 I C -0.874 175.311 176.117 0.113 0.000 0.992 164 I CA -0.901 60.497 61.300 0.164 0.000 1.154 164 I CB 0.891 38.949 38.000 0.096 0.000 1.315 164 I HN -0.071 nan 8.210 nan 0.000 0.448 165 W N 6.421 127.755 121.300 0.056 0.000 2.627 165 W HA 0.651 5.156 4.660 -0.257 0.000 0.339 165 W C -0.702 175.817 176.519 0.000 0.000 1.058 165 W CA -0.419 56.957 57.345 0.051 0.000 1.223 165 W CB 1.151 30.635 29.460 0.041 0.000 1.389 165 W HN 0.122 nan 8.180 nan 0.000 0.541 166 L N 2.716 124.080 121.223 0.235 0.000 2.325 166 L HA 0.445 4.638 4.340 -0.244 0.000 0.278 166 L C -0.648 176.309 176.870 0.144 0.000 1.023 166 L CA -0.788 54.121 54.840 0.115 0.000 0.811 166 L CB 1.632 43.720 42.059 0.049 0.000 1.249 166 L HN 0.283 nan 8.230 nan 0.000 0.431 167 D N 3.946 124.398 120.400 0.086 0.000 2.620 167 D HA 0.264 4.757 4.640 -0.244 0.000 0.252 167 D C -1.927 174.402 176.300 0.049 0.000 1.207 167 D CA -1.920 52.118 54.000 0.062 0.000 0.884 167 D CB 2.632 43.445 40.800 0.022 0.000 1.262 167 D HN 0.144 nan 8.370 nan 0.000 0.552 168 P HA -0.014 nan 4.420 nan 0.000 0.226 168 P C 0.825 178.185 177.300 0.100 0.000 1.146 168 P CA 1.115 64.240 63.100 0.042 0.000 0.773 168 P CB 0.074 31.777 31.700 0.006 0.000 0.772 169 G N 0.302 109.145 108.800 0.072 0.000 2.272 169 G HA2 -0.221 3.592 3.960 -0.244 0.000 0.280 169 G HA3 -0.221 3.592 3.960 -0.244 0.000 0.280 169 G C 0.103 175.133 174.900 0.217 0.000 1.067 169 G CA -0.505 44.653 45.100 0.096 0.000 0.902 169 G HN 0.243 nan 8.290 nan 0.000 0.500 170 I N 0.189 120.837 120.570 0.130 0.000 2.741 170 I HA 0.317 4.341 4.170 -0.244 0.000 0.288 170 I C 1.702 177.894 176.117 0.124 0.000 1.192 170 I CA 2.169 63.508 61.300 0.065 0.000 1.426 170 I CB 0.099 38.072 38.000 -0.045 0.000 1.367 170 I HN 1.267 nan 8.210 nan 0.000 0.563 171 G N 5.916 114.719 108.800 0.005 0.000 2.184 171 G HA2 -0.222 3.591 3.960 -0.244 0.000 0.206 171 G HA3 -0.222 3.591 3.960 -0.244 0.000 0.206 171 G C -0.156 174.371 174.900 -0.621 0.000 0.995 171 G CA -0.574 44.366 45.100 -0.266 0.000 0.651 171 G HN 0.414 nan 8.290 nan 0.000 0.511 172 F N 0.009 119.917 119.950 -0.071 0.000 2.529 172 F HA 0.676 5.061 4.527 -0.237 0.000 0.320 172 F C 0.999 176.732 175.800 -0.111 0.000 1.118 172 F CA -0.265 57.659 58.000 -0.126 0.000 0.915 172 F CB 2.093 40.949 39.000 -0.241 0.000 1.161 172 F HN 0.902 nan 8.300 nan 0.000 0.445 173 A N 2.227 125.076 122.820 0.049 0.000 2.681 173 A HA -0.254 3.920 4.320 -0.244 0.000 0.304 173 A C -0.118 177.496 177.584 0.050 0.000 1.516 173 A CA 1.240 53.296 52.037 0.032 0.000 0.837 173 A CB -2.011 16.989 19.000 0.000 0.000 0.998 173 A HN 0.676 nan 8.150 nan 0.000 0.466 174 K N -0.392 120.039 120.400 0.052 0.000 2.464 174 K HA 0.532 4.705 4.320 -0.244 0.000 0.253 174 K C 0.409 177.040 176.600 0.052 0.000 0.933 174 K CA -0.146 56.183 56.287 0.071 0.000 0.801 174 K CB 1.835 34.391 32.500 0.094 0.000 1.271 174 K HN 0.464 nan 8.250 nan 0.000 0.430 175 T N -1.193 113.394 114.554 0.055 0.000 2.754 175 T HA 0.181 4.385 4.350 -0.244 0.000 0.286 175 T C 1.246 175.985 174.700 0.066 0.000 0.997 175 T CA -0.410 61.719 62.100 0.048 0.000 0.982 175 T CB 0.822 69.717 68.868 0.044 0.000 1.027 175 T HN 0.543 nan 8.240 nan 0.000 0.529 176 R N 0.286 120.823 120.500 0.062 0.000 2.091 176 R HA -0.126 4.068 4.340 -0.244 0.000 0.238 176 R C 2.541 178.905 176.300 0.108 0.000 1.136 176 R CA 1.837 57.989 56.100 0.087 0.000 0.959 176 R CB -0.619 29.708 30.300 0.046 0.000 0.856 176 R HN 0.780 nan 8.270 nan 0.000 0.437 177 N N 0.821 119.565 118.700 0.074 0.000 2.142 177 N HA -0.170 4.424 4.740 -0.244 0.000 0.186 177 N C 1.376 176.934 175.510 0.079 0.000 1.023 177 N CA 1.422 54.515 53.050 0.072 0.000 0.852 177 N CB 0.118 38.635 38.487 0.049 0.000 0.998 177 N HN 0.238 nan 8.380 nan 0.000 0.424 178 E N -0.015 120.227 120.200 0.071 0.000 2.077 178 E HA -0.168 4.036 4.350 -0.244 0.000 0.193 178 E C 1.700 178.335 176.600 0.059 0.000 0.989 178 E CA 1.043 57.480 56.400 0.063 0.000 0.800 178 E CB -0.076 29.664 29.700 0.067 0.000 0.746 178 E HN 0.550 nan 8.360 nan 0.000 0.452 179 E N 0.364 120.610 120.200 0.077 0.000 2.150 179 E HA -0.146 4.058 4.350 -0.244 0.000 0.193 179 E C 2.040 178.651 176.600 0.017 0.000 0.985 179 E CA 0.748 57.161 56.400 0.021 0.000 0.814 179 E CB -0.049 29.694 29.700 0.072 0.000 0.752 179 E HN 0.204 nan 8.360 nan 0.000 0.466 180 A N 1.292 124.228 122.820 0.193 0.000 1.969 180 A HA -0.200 3.973 4.320 -0.244 0.000 0.218 180 A C 2.021 179.669 177.584 0.106 0.000 1.169 180 A CA 1.464 53.647 52.037 0.243 0.000 0.635 180 A CB -0.236 18.895 19.000 0.220 0.000 0.810 180 A HN 0.107 nan 8.150 nan 0.000 0.445 181 E N -0.120 120.121 120.200 0.068 0.000 2.072 181 E HA -0.094 4.109 4.350 -0.244 0.000 0.191 181 E C 1.815 178.428 176.600 0.021 0.000 0.985 181 E CA 1.421 57.847 56.400 0.043 0.000 0.801 181 E CB -0.296 29.425 29.700 0.035 0.000 0.750 181 E HN 0.234 nan 8.360 nan 0.000 0.452 182 V N 0.583 120.494 119.914 -0.006 0.000 2.343 182 V HA -0.250 3.724 4.120 -0.244 0.000 0.247 182 V C 2.270 178.346 176.094 -0.030 0.000 1.051 182 V CA 1.710 63.990 62.300 -0.033 0.000 1.036 182 V CB -0.441 31.347 31.823 -0.058 0.000 0.654 182 V HN 0.392 nan 8.190 nan 0.000 0.451 183 M N -0.311 119.247 119.600 -0.070 0.000 2.460 183 M HA 0.020 4.354 4.480 -0.244 0.000 0.263 183 M C 2.077 178.458 176.300 0.134 0.000 1.071 183 M CA 1.583 56.864 55.300 -0.031 0.000 1.096 183 M CB -1.238 31.234 32.600 -0.214 0.000 1.408 183 M HN 0.410 nan 8.290 nan 0.000 0.463 184 A N -0.171 122.713 122.820 0.105 0.000 2.218 184 A HA 0.061 4.235 4.320 -0.244 0.000 0.209 184 A C 1.588 179.242 177.584 0.117 0.000 1.168 184 A CA 0.373 52.494 52.037 0.139 0.000 0.804 184 A CB -0.028 19.028 19.000 0.094 0.000 0.834 184 A HN 0.465 nan 8.150 nan 0.000 0.482 185 R N -0.436 120.110 120.500 0.077 0.000 2.668 185 R HA 0.347 4.541 4.340 -0.244 0.000 0.435 185 R C 0.271 176.582 176.300 0.018 0.000 1.059 185 R CA -0.171 55.953 56.100 0.039 0.000 1.073 185 R CB 0.045 30.357 30.300 0.019 0.000 1.401 185 R HN 0.336 nan 8.270 nan 0.000 0.590 186 L N 1.383 122.623 121.223 0.028 0.000 2.191 186 L HA -0.222 3.971 4.340 -0.244 0.000 0.212 186 L C 2.046 178.903 176.870 -0.022 0.000 1.103 186 L CA 1.417 56.258 54.840 0.002 0.000 0.769 186 L CB -0.410 41.651 42.059 0.003 0.000 0.908 186 L HN 0.365 nan 8.230 nan 0.000 0.438 187 D N 0.191 120.570 120.400 -0.035 0.000 2.178 187 D HA -0.247 4.246 4.640 -0.244 0.000 0.201 187 D C 1.554 177.837 176.300 -0.028 0.000 0.980 187 D CA 1.217 55.191 54.000 -0.044 0.000 0.842 187 D CB -0.247 40.523 40.800 -0.050 0.000 0.948 187 D HN 0.455 nan 8.370 nan 0.000 0.472 188 E N -0.299 119.890 120.200 -0.018 0.000 2.204 188 E HA -0.075 4.128 4.350 -0.244 0.000 0.194 188 E C 2.038 178.633 176.600 -0.008 0.000 0.989 188 E CA 0.218 56.609 56.400 -0.014 0.000 0.824 188 E CB 0.025 29.718 29.700 -0.012 0.000 0.756 188 E HN 0.180 nan 8.360 nan 0.000 0.477 189 L N 0.051 121.270 121.223 -0.006 0.000 2.162 189 L HA -0.036 4.157 4.340 -0.244 0.000 0.205 189 L C 2.043 178.925 176.870 0.020 0.000 1.086 189 L CA 0.978 55.822 54.840 0.008 0.000 0.778 189 L CB 0.063 42.124 42.059 0.004 0.000 0.928 189 L HN -0.092 nan 8.230 nan 0.000 0.446 190 V N 0.240 120.154 119.914 0.001 0.000 2.515 190 V HA -0.207 3.767 4.120 -0.244 0.000 0.250 190 V C 2.680 178.762 176.094 -0.020 0.000 1.058 190 V CA 1.353 63.648 62.300 -0.008 0.000 1.064 190 V CB -1.027 30.780 31.823 -0.027 0.000 0.675 190 V HN 0.564 nan 8.190 nan 0.000 0.461 191 A N 0.543 123.350 122.820 -0.021 0.000 2.178 191 A HA -0.178 3.995 4.320 -0.244 0.000 0.218 191 A C 2.346 179.914 177.584 -0.027 0.000 1.157 191 A CA 1.876 53.895 52.037 -0.031 0.000 0.689 191 A CB -0.774 18.208 19.000 -0.029 0.000 0.787 191 A HN 0.656 nan 8.150 nan 0.000 0.465 192 T N -3.399 111.162 114.554 0.011 0.000 3.072 192 T HA 0.012 4.216 4.350 -0.244 0.000 0.266 192 T C 0.706 175.356 174.700 -0.082 0.000 1.127 192 T CA 1.010 63.136 62.100 0.043 0.000 1.107 192 T CB -0.425 68.573 68.868 0.218 0.000 0.910 192 T HN 0.660 nan 8.240 nan 0.000 0.513 193 E N -1.209 118.932 120.200 -0.099 0.000 3.916 193 E HA -0.189 4.015 4.350 -0.244 0.000 0.331 193 E C -0.961 175.482 176.600 -0.261 0.000 0.729 193 E CA 0.602 56.888 56.400 -0.190 0.000 1.222 193 E CB -1.914 27.647 29.700 -0.231 0.000 1.633 193 E HN 0.686 nan 8.360 nan 0.000 0.437 194 Y N 1.329 121.562 120.300 -0.113 0.000 2.309 194 Y HA 0.253 4.644 4.550 -0.266 0.000 0.327 194 Y C -1.686 174.079 175.900 -0.225 0.000 1.172 194 Y CA -2.102 55.902 58.100 -0.159 0.000 1.280 194 Y CB 0.317 38.719 38.460 -0.096 0.000 1.234 194 Y HN -0.127 nan 8.280 nan 0.000 0.512 195 P HA 0.015 nan 4.420 nan 0.000 0.267 195 P C -0.753 176.470 177.300 -0.129 0.000 1.205 195 P CA 0.157 62.960 63.100 -0.494 0.000 0.765 195 P CB 0.989 31.850 31.700 -1.398 0.000 0.828 196 V N 5.068 125.027 119.914 0.075 0.000 2.439 196 V HA 0.217 4.190 4.120 -0.244 0.000 0.282 196 V C 0.476 176.802 176.094 0.387 0.000 1.039 196 V CA -0.595 61.841 62.300 0.227 0.000 0.913 196 V CB 1.308 33.200 31.823 0.116 0.000 0.983 196 V HN 0.423 nan 8.190 nan 0.000 0.460 197 L N 6.372 127.812 121.223 0.361 0.000 2.280 197 L HA 0.602 4.796 4.340 -0.244 0.000 0.287 197 L C -0.748 176.186 176.870 0.106 0.000 1.023 197 L CA -0.218 54.747 54.840 0.207 0.000 0.819 197 L CB 1.277 43.372 42.059 0.060 0.000 1.212 197 L HN 0.603 nan 8.230 nan 0.000 0.420 198 L N 5.806 127.079 121.223 0.083 0.000 2.292 198 L HA 0.767 4.960 4.340 -0.244 0.000 0.284 198 L C -0.181 176.712 176.870 0.037 0.000 1.065 198 L CA 0.025 54.899 54.840 0.058 0.000 0.806 198 L CB 1.199 43.297 42.059 0.066 0.000 1.175 198 L HN 0.777 nan 8.230 nan 0.000 0.431 199 A N 2.836 125.675 122.820 0.032 0.000 2.763 199 A HA 0.503 4.676 4.320 -0.244 0.000 0.325 199 A C 0.513 178.130 177.584 0.055 0.000 1.209 199 A CA 0.221 52.278 52.037 0.033 0.000 0.764 199 A CB 0.100 19.112 19.000 0.021 0.000 1.120 199 A HN 0.856 nan 8.150 nan 0.000 0.463 200 T N -2.125 112.467 114.554 0.064 0.000 2.978 200 T HA 0.149 4.353 4.350 -0.244 0.000 0.248 200 T C 1.052 175.824 174.700 0.121 0.000 1.018 200 T CA 0.684 62.835 62.100 0.085 0.000 1.026 200 T CB -0.296 68.626 68.868 0.091 0.000 1.032 200 T HN 0.706 nan 8.240 nan 0.000 0.485 201 S N 2.231 118.007 115.700 0.127 0.000 3.897 201 S HA -0.102 4.222 4.470 -0.244 0.000 0.466 201 S C 0.870 175.605 174.600 0.225 0.000 1.095 201 S CA 0.497 58.813 58.200 0.193 0.000 1.179 201 S CB -0.734 62.607 63.200 0.236 0.000 0.777 201 S HN 0.623 nan 8.310 nan 0.000 0.521 202 R N 0.861 121.428 120.500 0.111 0.000 4.000 202 R HA -0.196 3.998 4.340 -0.244 0.000 0.348 202 R C 0.169 176.477 176.300 0.014 0.000 1.204 202 R CA 1.605 57.706 56.100 0.002 0.000 0.987 202 R CB -1.583 28.610 30.300 -0.177 0.000 1.446 202 R HN 0.608 nan 8.270 nan 0.000 0.555 203 K N 0.496 120.935 120.400 0.065 0.000 2.118 203 K HA 0.146 4.320 4.320 -0.244 0.000 0.240 203 K C 1.315 177.934 176.600 0.033 0.000 1.035 203 K CA -0.528 55.785 56.287 0.043 0.000 0.899 203 K CB 0.293 32.830 32.500 0.061 0.000 1.085 203 K HN 0.057 nan 8.250 nan 0.000 0.498 204 R N 0.498 121.005 120.500 0.011 0.000 2.133 204 R HA -0.223 3.971 4.340 -0.244 0.000 0.247 204 R C 2.010 178.324 176.300 0.024 0.000 1.151 204 R CA 1.699 57.797 56.100 -0.004 0.000 0.971 204 R CB -0.272 30.020 30.300 -0.012 0.000 0.866 204 R HN 0.641 nan 8.270 nan 0.000 0.447 205 F N 1.276 121.198 119.950 -0.046 0.000 2.126 205 F HA -0.244 4.138 4.527 -0.241 0.000 0.299 205 F C 2.512 178.288 175.800 -0.040 0.000 1.096 205 F CA 2.292 60.271 58.000 -0.034 0.000 1.255 205 F CB -0.495 38.496 39.000 -0.016 0.000 0.997 205 F HN 0.187 nan 8.300 nan 0.000 0.479 206 T N -1.999 112.614 114.554 0.097 0.000 2.857 206 T HA -0.204 4.000 4.350 -0.244 0.000 0.266 206 T C 2.086 176.716 174.700 -0.116 0.000 1.048 206 T CA 1.392 63.492 62.100 -0.000 0.000 1.139 206 T CB -0.592 68.313 68.868 0.062 0.000 0.874 206 T HN 0.348 nan 8.240 nan 0.000 0.455 207 K N 1.321 121.652 120.400 -0.115 0.000 2.032 207 K HA -0.162 4.012 4.320 -0.244 0.000 0.209 207 K C 2.292 178.768 176.600 -0.207 0.000 1.048 207 K CA 1.787 57.972 56.287 -0.171 0.000 0.927 207 K CB -0.165 32.250 32.500 -0.142 0.000 0.712 207 K HN 0.533 nan 8.250 nan 0.000 0.441 208 E N -0.050 120.024 120.200 -0.210 0.000 2.347 208 E HA -0.120 4.083 4.350 -0.244 0.000 0.196 208 E C 1.936 178.376 176.600 -0.267 0.000 1.008 208 E CA 0.708 56.973 56.400 -0.226 0.000 0.852 208 E CB 0.001 29.566 29.700 -0.225 0.000 0.783 208 E HN 0.417 nan 8.360 nan 0.000 0.505 209 M N -0.016 119.394 119.600 -0.317 0.000 2.229 209 M HA -0.087 4.246 4.480 -0.244 0.000 0.264 209 M C 2.138 178.346 176.300 -0.153 0.000 1.063 209 M CA 1.000 56.138 55.300 -0.270 0.000 1.114 209 M CB 0.058 32.514 32.600 -0.240 0.000 1.387 209 M HN 0.135 nan 8.290 nan 0.000 0.420 210 M N -0.826 118.681 119.600 -0.155 0.000 2.319 210 M HA 0.022 4.355 4.480 -0.244 0.000 0.265 210 M C 1.585 177.866 176.300 -0.033 0.000 1.068 210 M CA 1.429 56.656 55.300 -0.122 0.000 1.118 210 M CB -0.930 31.503 32.600 -0.278 0.000 1.395 210 M HN 0.537 nan 8.290 nan 0.000 0.435 211 G N 0.695 109.455 108.800 -0.067 0.000 2.141 211 G HA2 -0.279 3.535 3.960 -0.244 0.000 0.242 211 G HA3 -0.279 3.535 3.960 -0.244 0.000 0.242 211 G C -0.126 174.863 174.900 0.148 0.000 0.982 211 G CA 0.631 45.749 45.100 0.030 0.000 0.662 211 G HN 0.602 nan 8.290 nan 0.000 0.527 212 Y N -2.974 117.295 120.300 -0.051 0.000 2.788 212 Y HA 0.674 5.078 4.550 -0.243 0.000 0.335 212 Y C -0.710 175.166 175.900 -0.040 0.000 1.287 212 Y CA -1.479 56.597 58.100 -0.041 0.000 1.068 212 Y CB 0.345 38.785 38.460 -0.033 0.000 1.340 212 Y HN -0.046 nan 8.280 nan 0.000 0.449 213 D N 2.167 122.601 120.400 0.057 0.000 2.600 213 D HA 0.171 4.665 4.640 -0.244 0.000 0.226 213 D C 0.114 176.340 176.300 -0.123 0.000 1.119 213 D CA 0.447 54.419 54.000 -0.047 0.000 1.051 213 D CB -0.278 40.541 40.800 0.032 0.000 1.106 213 D HN 0.813 nan 8.370 nan 0.000 0.491 214 T N -0.571 113.738 114.554 -0.407 0.000 2.828 214 T HA 0.366 4.569 4.350 -0.244 0.000 0.290 214 T C 0.761 175.365 174.700 -0.160 0.000 1.019 214 T CA -0.767 61.112 62.100 -0.368 0.000 1.031 214 T CB 1.048 69.588 68.868 -0.546 0.000 1.001 214 T HN 0.263 nan 8.240 nan 0.000 0.531 215 T N -0.325 114.171 114.554 -0.096 0.000 2.882 215 T HA 0.364 4.567 4.350 -0.244 0.000 0.287 215 T C -1.822 172.820 174.700 -0.096 0.000 1.014 215 T CA -1.617 60.441 62.100 -0.070 0.000 1.049 215 T CB 0.524 69.369 68.868 -0.038 0.000 1.001 215 T HN 0.362 nan 8.240 nan 0.000 0.525 216 P HA -0.153 nan 4.420 nan 0.000 0.215 216 P C 1.786 179.007 177.300 -0.132 0.000 1.163 216 P CA 0.628 63.649 63.100 -0.131 0.000 0.894 216 P CB -0.218 31.390 31.700 -0.153 0.000 0.791 217 V N 0.369 120.220 119.914 -0.106 0.000 2.469 217 V HA -0.251 3.722 4.120 -0.244 0.000 0.251 217 V C 1.806 177.865 176.094 -0.057 0.000 1.064 217 V CA 1.951 64.203 62.300 -0.079 0.000 1.066 217 V CB -1.097 30.695 31.823 -0.051 0.000 0.667 217 V HN 0.150 nan 8.190 nan 0.000 0.461 218 E N -0.368 119.797 120.200 -0.059 0.000 2.472 218 E HA -0.152 4.051 4.350 -0.244 0.000 0.200 218 E C 1.875 178.437 176.600 -0.064 0.000 1.046 218 E CA 0.529 56.899 56.400 -0.049 0.000 0.871 218 E CB -0.070 29.598 29.700 -0.054 0.000 0.806 218 E HN 0.629 nan 8.360 nan 0.000 0.533 219 R N 0.414 120.869 120.500 -0.076 0.000 2.359 219 R HA 0.033 4.227 4.340 -0.244 0.000 0.231 219 R C 0.847 177.133 176.300 -0.023 0.000 0.913 219 R CA 0.007 56.068 56.100 -0.064 0.000 1.075 219 R CB 0.300 30.554 30.300 -0.076 0.000 1.087 219 R HN 0.026 nan 8.270 nan 0.000 0.515 220 D N 1.566 121.957 120.400 -0.016 0.000 2.144 220 D HA -0.139 4.355 4.640 -0.244 0.000 0.199 220 D C 1.339 177.653 176.300 0.023 0.000 0.984 220 D CA 1.314 55.321 54.000 0.012 0.000 0.834 220 D CB 0.244 41.050 40.800 0.011 0.000 0.955 220 D HN 0.206 nan 8.370 nan 0.000 0.465 221 E N -0.048 120.161 120.200 0.015 0.000 2.072 221 E HA -0.097 4.106 4.350 -0.244 0.000 0.190 221 E C 2.328 178.944 176.600 0.026 0.000 0.982 221 E CA 0.669 57.082 56.400 0.022 0.000 0.803 221 E CB -0.160 29.551 29.700 0.018 0.000 0.755 221 E HN 0.277 nan 8.360 nan 0.000 0.453 222 V N -1.594 118.329 119.914 0.015 0.000 2.667 222 V HA -0.157 3.817 4.120 -0.244 0.000 0.252 222 V C 1.941 178.065 176.094 0.050 0.000 1.065 222 V CA 1.842 64.153 62.300 0.018 0.000 1.083 222 V CB -0.952 30.863 31.823 -0.013 0.000 0.692 222 V HN 0.115 nan 8.190 nan 0.000 0.468 223 T N 1.274 115.860 114.554 0.054 0.000 2.777 223 T HA 0.001 4.204 4.350 -0.244 0.000 0.266 223 T C 2.148 176.897 174.700 0.082 0.000 1.040 223 T CA 1.883 64.032 62.100 0.081 0.000 1.141 223 T CB -0.486 68.431 68.868 0.081 0.000 0.868 223 T HN 0.724 nan 8.240 nan 0.000 0.444 224 A N 1.209 124.069 122.820 0.067 0.000 2.019 224 A HA 0.198 4.372 4.320 -0.244 0.000 0.219 224 A C 2.558 180.190 177.584 0.081 0.000 1.164 224 A CA 1.665 53.743 52.037 0.068 0.000 0.644 224 A CB -0.850 18.182 19.000 0.053 0.000 0.805 224 A HN 0.499 nan 8.150 nan 0.000 0.449 225 A N -0.118 122.748 122.820 0.077 0.000 1.898 225 A HA -0.076 4.097 4.320 -0.244 0.000 0.216 225 A C 2.439 180.102 177.584 0.133 0.000 1.181 225 A CA 2.341 54.431 52.037 0.088 0.000 0.620 225 A CB -1.315 17.718 19.000 0.055 0.000 0.819 225 A HN 0.748 nan 8.150 nan 0.000 0.442 226 T N -3.294 111.340 114.554 0.133 0.000 2.867 226 T HA -0.124 4.079 4.350 -0.244 0.000 0.268 226 T C 1.811 176.626 174.700 0.192 0.000 1.057 226 T CA 2.033 64.242 62.100 0.182 0.000 1.136 226 T CB -0.947 68.017 68.868 0.160 0.000 0.874 226 T HN 0.297 nan 8.240 nan 0.000 0.466 227 T N 2.265 116.901 114.554 0.137 0.000 2.643 227 T HA 0.043 4.247 4.350 -0.244 0.000 0.264 227 T C 2.488 177.259 174.700 0.118 0.000 1.045 227 T CA 1.567 63.734 62.100 0.112 0.000 1.155 227 T CB -0.969 67.951 68.868 0.087 0.000 0.863 227 T HN 0.607 nan 8.240 nan 0.000 0.420 228 A N 0.477 123.372 122.820 0.125 0.000 1.883 228 A HA -0.134 4.039 4.320 -0.244 0.000 0.217 228 A C 2.128 179.796 177.584 0.140 0.000 1.186 228 A CA 1.899 54.007 52.037 0.119 0.000 0.624 228 A CB -1.152 17.918 19.000 0.116 0.000 0.822 228 A HN 0.619 nan 8.150 nan 0.000 0.444 229 Y N 0.809 121.140 120.300 0.052 0.000 2.145 229 Y HA -0.091 4.312 4.550 -0.244 0.000 0.286 229 Y C 2.461 178.387 175.900 0.043 0.000 1.145 229 Y CA 1.611 59.741 58.100 0.049 0.000 1.148 229 Y CB -0.789 37.705 38.460 0.056 0.000 0.981 229 Y HN 0.221 nan 8.280 nan 0.000 0.507 230 G N 0.387 109.244 108.800 0.096 0.000 2.422 230 G HA2 -0.239 3.574 3.960 -0.244 0.000 0.218 230 G HA3 -0.239 3.574 3.960 -0.244 0.000 0.218 230 G C 1.712 176.591 174.900 -0.036 0.000 1.146 230 G CA 1.278 46.380 45.100 0.003 0.000 0.769 230 G HN 0.511 nan 8.290 nan 0.000 0.547 231 I N 0.602 121.176 120.570 0.007 0.000 2.315 231 I HA -0.144 3.880 4.170 -0.244 0.000 0.248 231 I C 2.743 178.842 176.117 -0.029 0.000 1.117 231 I CA 0.735 62.041 61.300 0.010 0.000 1.404 231 I CB -0.196 37.830 38.000 0.042 0.000 1.071 231 I HN 0.109 nan 8.210 nan 0.000 0.419 232 M N 0.307 119.870 119.600 -0.061 0.000 2.279 232 M HA -0.139 4.195 4.480 -0.244 0.000 0.264 232 M C 1.810 178.025 176.300 -0.143 0.000 1.062 232 M CA 1.482 56.730 55.300 -0.087 0.000 1.099 232 M CB -0.871 31.674 32.600 -0.091 0.000 1.394 232 M HN 0.112 nan 8.290 nan 0.000 0.426 233 K N -0.417 119.857 120.400 -0.210 0.000 2.426 233 K HA 0.220 4.394 4.320 -0.244 0.000 0.193 233 K C 1.191 177.728 176.600 -0.106 0.000 1.028 233 K CA 0.738 56.906 56.287 -0.198 0.000 1.047 233 K CB -0.026 32.305 32.500 -0.281 0.000 0.821 233 K HN 0.523 nan 8.250 nan 0.000 0.513 234 G N 1.597 110.354 108.800 -0.071 0.000 2.144 234 G HA2 -0.255 3.558 3.960 -0.244 0.000 0.218 234 G HA3 -0.255 3.558 3.960 -0.244 0.000 0.218 234 G C 0.273 175.167 174.900 -0.009 0.000 0.988 234 G CA 0.218 45.295 45.100 -0.039 0.000 0.659 234 G HN 0.220 nan 8.290 nan 0.000 0.522 235 V N -1.721 118.198 119.914 0.007 0.000 2.963 235 V HA 0.621 4.595 4.120 -0.244 0.000 0.306 235 V C 1.345 177.495 176.094 0.093 0.000 1.077 235 V CA 0.106 62.441 62.300 0.058 0.000 1.124 235 V CB 1.132 32.998 31.823 0.072 0.000 0.987 235 V HN 0.186 nan 8.190 nan 0.000 0.487 236 R N 2.387 122.990 120.500 0.171 0.000 2.334 236 R HA 0.601 4.795 4.340 -0.244 0.000 0.212 236 R C 0.307 176.807 176.300 0.333 0.000 0.897 236 R CA 0.839 57.074 56.100 0.224 0.000 1.056 236 R CB 0.658 31.042 30.300 0.141 0.000 1.046 236 R HN 1.034 nan 8.270 nan 0.000 0.513 237 A N 0.448 123.445 122.820 0.295 0.000 2.612 237 A HA 0.557 4.731 4.320 -0.244 0.000 0.293 237 A C -1.086 176.544 177.584 0.077 0.000 1.075 237 A CA -0.666 51.459 52.037 0.147 0.000 0.680 237 A CB 1.622 20.617 19.000 -0.007 0.000 1.279 237 A HN -0.047 nan 8.150 nan 0.000 0.411 238 V N -1.158 118.772 119.914 0.027 0.000 2.656 238 V HA 0.840 4.814 4.120 -0.244 0.000 0.307 238 V C -0.346 175.735 176.094 -0.020 0.000 1.051 238 V CA -0.829 61.483 62.300 0.021 0.000 0.893 238 V CB 1.579 33.428 31.823 0.043 0.000 0.999 238 V HN 1.049 nan 8.190 nan 0.000 0.426 239 R N 3.385 123.868 120.500 -0.029 0.000 2.215 239 R HA 0.779 4.973 4.340 -0.244 0.000 0.336 239 R C -0.793 175.475 176.300 -0.053 0.000 0.996 239 R CA -0.273 55.788 56.100 -0.065 0.000 0.847 239 R CB 1.452 31.706 30.300 -0.078 0.000 1.127 239 R HN 1.103 nan 8.270 nan 0.000 0.465 240 V N 0.892 120.766 119.914 -0.068 0.000 3.078 240 V HA 0.422 4.396 4.120 -0.244 0.000 0.311 240 V C -0.122 175.923 176.094 -0.082 0.000 1.138 240 V CA -0.739 61.540 62.300 -0.035 0.000 1.007 240 V CB 2.022 33.862 31.823 0.027 0.000 1.045 240 V HN 0.847 nan 8.190 nan 0.000 0.432 241 H N 0.522 119.597 119.070 0.009 0.000 2.370 241 H HA 0.228 4.638 4.556 -0.243 0.000 0.304 241 H C 1.192 176.523 175.328 0.005 0.000 1.055 241 H CA 1.479 57.530 56.048 0.006 0.000 1.373 241 H CB 0.228 29.993 29.762 0.006 0.000 1.423 241 H HN 0.697 nan 8.280 nan 0.000 0.533 242 N N 1.472 120.261 118.700 0.148 0.000 2.663 242 N HA -0.015 4.578 4.740 -0.244 0.000 0.250 242 N C 0.804 176.344 175.510 0.051 0.000 1.129 242 N CA 0.062 53.159 53.050 0.078 0.000 0.995 242 N CB 0.544 39.067 38.487 0.061 0.000 1.324 242 N HN 0.048 nan 8.380 nan 0.000 0.512 243 V N 2.922 122.858 119.914 0.036 0.000 2.261 243 V HA -0.200 3.773 4.120 -0.244 0.000 0.246 243 V C 2.286 178.391 176.094 0.018 0.000 1.047 243 V CA 1.689 64.001 62.300 0.020 0.000 1.015 243 V CB -0.503 31.325 31.823 0.008 0.000 0.642 243 V HN 0.665 nan 8.190 nan 0.000 0.446 244 E N -0.187 120.022 120.200 0.016 0.000 2.038 244 E HA -0.291 3.913 4.350 -0.244 0.000 0.195 244 E C 2.214 178.824 176.600 0.017 0.000 1.000 244 E CA 1.867 58.274 56.400 0.012 0.000 0.803 244 E CB -0.182 29.523 29.700 0.009 0.000 0.750 244 E HN 0.404 nan 8.360 nan 0.000 0.448 245 L N 1.841 123.077 121.223 0.022 0.000 1.989 245 L HA -0.214 3.980 4.340 -0.244 0.000 0.211 245 L C 1.793 178.681 176.870 0.030 0.000 1.071 245 L CA 1.904 56.759 54.840 0.025 0.000 0.749 245 L CB -0.684 41.392 42.059 0.028 0.000 0.890 245 L HN 0.154 nan 8.230 nan 0.000 0.431 246 N N -0.328 118.393 118.700 0.035 0.000 2.244 246 N HA -0.110 4.484 4.740 -0.244 0.000 0.183 246 N C 1.751 177.282 175.510 0.036 0.000 1.016 246 N CA 1.287 54.361 53.050 0.040 0.000 0.866 246 N CB -0.153 38.360 38.487 0.043 0.000 0.980 246 N HN 0.533 nan 8.380 nan 0.000 0.430 247 A N 1.809 124.646 122.820 0.028 0.000 1.898 247 A HA -0.120 4.054 4.320 -0.244 0.000 0.216 247 A C 2.189 179.789 177.584 0.026 0.000 1.181 247 A CA 1.268 53.320 52.037 0.025 0.000 0.620 247 A CB -0.272 18.738 19.000 0.017 0.000 0.819 247 A HN 0.190 nan 8.150 nan 0.000 0.442 248 K N -1.018 119.394 120.400 0.021 0.000 2.062 248 K HA -0.013 4.160 4.320 -0.244 0.000 0.205 248 K C 1.921 178.534 176.600 0.023 0.000 1.051 248 K CA 1.196 57.492 56.287 0.015 0.000 0.941 248 K CB -0.275 32.229 32.500 0.007 0.000 0.719 248 K HN 0.376 nan 8.250 nan 0.000 0.440 249 L N 0.912 122.154 121.223 0.031 0.000 2.027 249 L HA -0.088 4.105 4.340 -0.244 0.000 0.206 249 L C 2.213 179.116 176.870 0.054 0.000 1.074 249 L CA 1.573 56.438 54.840 0.041 0.000 0.745 249 L CB -0.475 41.612 42.059 0.046 0.000 0.898 249 L HN 0.106 nan 8.230 nan 0.000 0.433 250 A N -0.496 122.357 122.820 0.055 0.000 1.902 250 A HA -0.281 3.893 4.320 -0.244 0.000 0.217 250 A C 2.445 180.072 177.584 0.071 0.000 1.181 250 A CA 2.048 54.123 52.037 0.063 0.000 0.623 250 A CB -0.692 18.343 19.000 0.058 0.000 0.818 250 A HN 0.486 nan 8.150 nan 0.000 0.443 251 K N -0.572 119.865 120.400 0.062 0.000 2.063 251 K HA -0.144 4.030 4.320 -0.244 0.000 0.208 251 K C 2.010 178.669 176.600 0.098 0.000 1.048 251 K CA 1.573 57.903 56.287 0.071 0.000 0.928 251 K CB -0.536 31.990 32.500 0.044 0.000 0.713 251 K HN 0.401 nan 8.250 nan 0.000 0.442 252 G N 1.531 110.374 108.800 0.073 0.000 2.402 252 G HA2 -0.168 3.645 3.960 -0.244 0.000 0.216 252 G HA3 -0.168 3.645 3.960 -0.244 0.000 0.216 252 G C 1.477 176.473 174.900 0.160 0.000 1.162 252 G CA 0.497 45.649 45.100 0.086 0.000 0.777 252 G HN 0.186 nan 8.290 nan 0.000 0.539 253 I N 1.698 122.340 120.570 0.121 0.000 2.252 253 I HA -0.084 3.940 4.170 -0.244 0.000 0.245 253 I C 2.217 178.408 176.117 0.124 0.000 1.102 253 I CA 1.076 62.447 61.300 0.117 0.000 1.385 253 I CB -0.938 37.114 38.000 0.088 0.000 1.064 253 I HN 0.086 nan 8.210 nan 0.000 0.414 254 D N 0.708 121.181 120.400 0.122 0.000 2.104 254 D HA -0.249 4.245 4.640 -0.244 0.000 0.194 254 D C 2.072 178.448 176.300 0.127 0.000 0.994 254 D CA 1.219 55.284 54.000 0.107 0.000 0.830 254 D CB -0.553 40.309 40.800 0.104 0.000 0.959 254 D HN 0.315 nan 8.370 nan 0.000 0.452 255 F N 1.143 121.112 119.950 0.031 0.000 2.126 255 F HA -0.138 4.242 4.527 -0.244 0.000 0.299 255 F C 2.065 177.885 175.800 0.032 0.000 1.096 255 F CA 1.157 59.174 58.000 0.029 0.000 1.255 255 F CB -0.228 38.787 39.000 0.025 0.000 0.997 255 F HN -0.095 nan 8.300 nan 0.000 0.479 256 L N 0.031 121.377 121.223 0.206 0.000 2.109 256 L HA -0.168 4.026 4.340 -0.244 0.000 0.207 256 L C 2.405 179.269 176.870 -0.010 0.000 1.086 256 L CA 1.367 56.264 54.840 0.095 0.000 0.760 256 L CB -0.647 41.521 42.059 0.182 0.000 0.910 256 L HN 0.055 nan 8.230 nan 0.000 0.437 257 K N -0.137 120.273 120.400 0.016 0.000 2.057 257 K HA -0.201 3.973 4.320 -0.244 0.000 0.206 257 K C 2.078 178.669 176.600 -0.015 0.000 1.050 257 K CA 1.253 57.549 56.287 0.016 0.000 0.935 257 K CB -0.050 32.467 32.500 0.028 0.000 0.715 257 K HN 0.046 nan 8.250 nan 0.000 0.439 258 E N 1.404 121.566 120.200 -0.063 0.000 2.110 258 E HA -0.204 3.999 4.350 -0.244 0.000 0.193 258 E C 1.653 178.158 176.600 -0.159 0.000 0.988 258 E CA 1.406 57.753 56.400 -0.090 0.000 0.804 258 E CB -0.162 29.479 29.700 -0.099 0.000 0.745 258 E HN 0.207 nan 8.360 nan 0.000 0.458 259 N N 0.386 118.907 118.700 -0.298 0.000 2.142 259 N HA -0.197 4.396 4.740 -0.244 0.000 0.186 259 N C 1.772 177.199 175.510 -0.139 0.000 1.023 259 N CA 1.644 54.501 53.050 -0.321 0.000 0.852 259 N CB -0.169 38.007 38.487 -0.519 0.000 0.998 259 N HN 0.285 nan 8.380 nan 0.000 0.424 260 E N -0.425 119.742 120.200 -0.055 0.000 2.085 260 E HA -0.214 3.990 4.350 -0.244 0.000 0.194 260 E C 1.225 177.881 176.600 0.093 0.000 0.994 260 E CA 1.108 57.551 56.400 0.071 0.000 0.801 260 E CB -0.069 29.690 29.700 0.098 0.000 0.743 260 E HN 0.409 nan 8.360 nan 0.000 0.453 261 N N 0.568 119.302 118.700 0.057 0.000 2.084 261 N HA -0.138 4.455 4.740 -0.244 0.000 0.190 261 N C 1.663 177.142 175.510 -0.052 0.000 1.030 261 N CA 1.439 54.532 53.050 0.072 0.000 0.849 261 N CB -0.672 37.883 38.487 0.114 0.000 1.012 261 N HN 0.251 nan 8.380 nan 0.000 0.423 262 A N 2.007 124.786 122.820 -0.069 0.000 1.859 262 A HA -0.171 4.003 4.320 -0.244 0.000 0.217 262 A C 2.040 179.538 177.584 -0.144 0.000 1.198 262 A CA 1.493 53.473 52.037 -0.095 0.000 0.629 262 A CB -0.427 18.509 19.000 -0.106 0.000 0.830 262 A HN 0.201 nan 8.150 nan 0.000 0.446 263 R N -0.951 119.439 120.500 -0.184 0.000 2.237 263 R HA -0.084 4.110 4.340 -0.244 0.000 0.219 263 R C 1.033 177.054 176.300 -0.465 0.000 1.080 263 R CA 1.502 57.431 56.100 -0.284 0.000 0.995 263 R CB -0.671 29.448 30.300 -0.301 0.000 0.875 263 R HN 0.803 nan 8.270 nan 0.000 0.462 264 H N -0.827 117.970 119.070 -0.455 0.000 2.652 264 H HA 0.175 4.585 4.556 -0.244 0.000 0.274 264 H C -0.045 174.936 175.328 -0.579 0.000 1.021 264 H CA -0.304 55.306 56.048 -0.731 0.000 1.187 264 H CB 0.353 29.078 29.762 -1.729 0.000 1.505 264 H HN 0.001 nan 8.280 nan 0.000 0.530 265 N N 0.466 119.027 118.700 -0.231 0.000 2.758 265 N HA -0.180 4.414 4.740 -0.244 0.000 0.248 265 N C -1.514 174.057 175.510 0.101 0.000 1.076 265 N CA 0.319 53.334 53.050 -0.058 0.000 0.696 265 N CB -1.386 37.084 38.487 -0.029 0.000 0.979 265 N HN 0.147 nan 8.380 nan 0.000 0.550 266 F N 0.458 120.432 119.950 0.041 0.000 2.385 266 F HA 0.521 4.902 4.527 -0.243 0.000 0.336 266 F C 1.603 177.401 175.800 -0.004 0.000 1.100 266 F CA -0.625 57.382 58.000 0.012 0.000 1.116 266 F CB 0.944 39.941 39.000 -0.005 0.000 1.166 266 F HN 0.092 nan 8.300 nan 0.000 0.511 267 S N 0.000 115.811 115.700 0.184 0.000 2.498 267 S HA 0.000 4.324 4.470 -0.244 0.000 0.327 267 S CA 0.000 58.248 58.200 0.081 0.000 1.107 267 S CB 0.000 63.235 63.200 0.059 0.000 0.593 267 S HN 0.000 nan 8.310 nan 0.000 0.517