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 3f1e_1_X DATA FIRST_RESID 17 DATA SEQUENCE NASRNAWKAS GGIFDIPQKE TRLKELERRL EDPSLWNDPE AARKVSQEAA DATA SEQUENCE RLRRTVDTFR SLESDLQGLL ELMEELPAEE REALKPELEE AAKKLDELYH DATA SEQUENCE QTLLNFPHAE KNAILTIQPG AGGTEACDWA EMLLRMYTRF AERQGFQVEV DATA SEQUENCE VDLTPGPEAG IDYAQILVKG ENAYGLLSPE AGVHRLVRPS PFDASGRRHT DATA SEQUENCE SFAGVEVIPE VDEEVEVVLK PEELRIDVMR ASGPGGQGVN TTDSAVRVVH DATA SEQUENCE LPTGITVTCQ TTRSQIKNKE LALKILKARL YELERKKREE ELKALRGEVR DATA SEQUENCE PIEWGSQIRS YVLDKNYVKD HRTGLMRHDP ENVLDGDLMD LIWAGLEWKA DATA SEQUENCE GRRQGTEEVE AE 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.520 175.510 0.017 0.000 1.280 17 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 17 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 18 A N 0.850 123.684 122.820 0.023 0.000 2.076 18 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 18 A C 2.087 179.705 177.584 0.056 0.000 1.160 18 A CA 1.700 53.759 52.037 0.037 0.000 0.653 18 A CB -0.321 18.697 19.000 0.030 0.000 0.801 18 A HN 0.239 nan 8.150 nan 0.000 0.455 19 S N 0.331 116.064 115.700 0.054 0.000 2.345 19 S HA -0.139 4.331 4.470 -0.000 0.000 0.219 19 S C 1.996 176.676 174.600 0.135 0.000 1.031 19 S CA 1.520 59.773 58.200 0.087 0.000 0.984 19 S CB -0.333 62.906 63.200 0.065 0.000 0.874 19 S HN 0.848 nan 8.310 nan 0.000 0.451 20 R N 2.548 123.091 120.500 0.071 0.000 2.189 20 R HA 0.141 4.481 4.340 -0.000 0.000 0.223 20 R C 1.418 177.808 176.300 0.150 0.000 1.092 20 R CA 1.128 57.263 56.100 0.059 0.000 0.989 20 R CB -0.825 29.439 30.300 -0.060 0.000 0.876 20 R HN 0.241 nan 8.270 nan 0.000 0.457 21 N N 1.595 120.369 118.700 0.124 0.000 2.062 21 N HA -0.072 4.668 4.740 -0.000 0.000 0.191 21 N C 1.787 177.394 175.510 0.162 0.000 1.042 21 N CA 1.950 55.077 53.050 0.128 0.000 0.845 21 N CB -0.666 37.871 38.487 0.084 0.000 1.024 21 N HN 0.381 nan 8.380 nan 0.000 0.424 22 A N 1.265 124.172 122.820 0.146 0.000 1.978 22 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 22 A C 2.034 179.727 177.584 0.181 0.000 1.170 22 A CA 1.036 53.151 52.037 0.132 0.000 0.636 22 A CB -0.952 18.104 19.000 0.093 0.000 0.810 22 A HN 0.535 nan 8.150 nan 0.000 0.448 23 W N 2.013 123.332 121.300 0.032 0.000 2.355 23 W HA -0.256 4.404 4.660 -0.000 0.000 0.309 23 W C 2.054 178.650 176.519 0.128 0.000 1.206 23 W CA 2.579 59.931 57.345 0.012 0.000 1.284 23 W CB -0.311 29.108 29.460 -0.069 0.000 1.145 23 W HN 0.502 nan 8.180 nan 0.000 0.502 24 K N 0.670 121.389 120.400 0.531 0.000 2.211 24 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 24 K C 2.028 178.820 176.600 0.320 0.000 1.050 24 K CA 1.946 58.530 56.287 0.495 0.000 0.945 24 K CB -1.173 31.533 32.500 0.344 0.000 0.732 24 K HN -0.068 nan 8.250 nan 0.000 0.451 25 A N 1.048 124.002 122.820 0.224 0.000 1.930 25 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 25 A C 2.227 179.869 177.584 0.097 0.000 1.175 25 A CA 1.694 53.812 52.037 0.136 0.000 0.627 25 A CB -0.765 18.296 19.000 0.103 0.000 0.815 25 A HN 0.371 nan 8.150 nan 0.000 0.443 26 S N -0.169 115.601 115.700 0.118 0.000 2.368 26 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 26 S C 2.075 176.760 174.600 0.142 0.000 1.029 26 S CA 1.038 59.295 58.200 0.095 0.000 0.988 26 S CB -0.672 62.530 63.200 0.003 0.000 0.838 26 S HN 0.753 nan 8.310 nan 0.000 0.462 27 G N 1.513 110.505 108.800 0.320 0.000 2.459 27 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 27 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 27 G C 1.456 175.922 174.900 -0.723 0.000 1.183 27 G CA 0.914 46.108 45.100 0.155 0.000 0.776 27 G HN 0.565 nan 8.290 nan 0.000 0.552 28 G N 0.309 108.978 108.800 -0.218 0.000 2.443 28 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 28 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 28 G C 1.627 176.370 174.900 -0.262 0.000 1.131 28 G CA 0.563 45.591 45.100 -0.120 0.000 0.775 28 G HN 0.318 nan 8.290 nan 0.000 0.547 29 I N 1.290 121.690 120.570 -0.283 0.000 2.286 29 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 29 I C 2.538 178.498 176.117 -0.261 0.000 1.104 29 I CA 0.824 61.973 61.300 -0.253 0.000 1.397 29 I CB -0.765 37.181 38.000 -0.090 0.000 1.072 29 I HN 0.350 nan 8.210 nan 0.000 0.417 30 F N 0.637 120.561 119.950 -0.044 0.000 2.293 30 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 30 F C 1.924 177.683 175.800 -0.069 0.000 1.086 30 F CA 0.623 58.596 58.000 -0.045 0.000 1.375 30 F CB -1.569 37.437 39.000 0.009 0.000 1.045 30 F HN 0.022 nan 8.300 nan 0.000 0.516 31 D N 1.838 122.073 120.400 -0.275 0.000 2.149 31 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 31 D C 2.395 178.562 176.300 -0.222 0.000 0.990 31 D CA 1.716 55.669 54.000 -0.079 0.000 0.839 31 D CB -0.304 40.489 40.800 -0.012 0.000 0.948 31 D HN 0.396 nan 8.370 nan 0.000 0.460 32 I N 1.930 122.082 120.570 -0.697 0.000 2.058 32 I HA -0.221 3.948 4.170 -0.000 0.000 0.235 32 I C -0.501 175.412 176.117 -0.338 0.000 1.053 32 I CA 1.287 62.012 61.300 -0.959 0.000 1.313 32 I CB -2.064 35.331 38.000 -1.007 0.000 1.039 32 I HN 0.018 nan 8.210 nan 0.000 0.396 33 P HA -0.225 nan 4.420 nan 0.000 0.215 33 P C 1.587 178.867 177.300 -0.033 0.000 1.157 33 P CA 1.688 64.737 63.100 -0.084 0.000 0.874 33 P CB -0.212 31.460 31.700 -0.046 0.000 0.790 34 Q N 1.011 120.809 119.800 -0.002 0.000 1.975 34 Q HA -0.159 4.181 4.340 -0.000 0.000 0.205 34 Q C 2.091 178.111 176.000 0.034 0.000 0.990 34 Q CA 1.934 57.756 55.803 0.032 0.000 0.845 34 Q CB -0.619 28.163 28.738 0.074 0.000 0.913 34 Q HN 0.269 nan 8.270 nan 0.000 0.420 35 K N 0.345 120.777 120.400 0.054 0.000 2.442 35 K HA -0.139 4.181 4.320 -0.000 0.000 0.198 35 K C 1.937 178.581 176.600 0.074 0.000 1.042 35 K CA 0.809 57.147 56.287 0.086 0.000 0.958 35 K CB 0.036 32.638 32.500 0.170 0.000 0.766 35 K HN 0.187 nan 8.250 nan 0.000 0.474 36 E N 0.459 120.677 120.200 0.030 0.000 2.017 36 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 36 E C 1.672 178.285 176.600 0.022 0.000 0.997 36 E CA 1.862 58.275 56.400 0.022 0.000 0.804 36 E CB 0.070 29.756 29.700 -0.024 0.000 0.757 36 E HN 0.157 nan 8.360 nan 0.000 0.448 37 T N 0.622 115.183 114.554 0.012 0.000 2.857 37 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 37 T C 1.795 176.504 174.700 0.014 0.000 1.048 37 T CA 0.621 62.728 62.100 0.011 0.000 1.139 37 T CB -0.116 68.755 68.868 0.006 0.000 0.874 37 T HN -0.029 nan 8.240 nan 0.000 0.455 38 R N 1.546 122.058 120.500 0.020 0.000 2.120 38 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 38 R C 2.372 178.682 176.300 0.018 0.000 1.123 38 R CA 1.007 57.118 56.100 0.018 0.000 0.975 38 R CB -0.939 29.376 30.300 0.026 0.000 0.866 38 R HN 0.544 nan 8.270 nan 0.000 0.446 39 L N -0.221 121.018 121.223 0.027 0.000 2.109 39 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 39 L C 2.163 179.043 176.870 0.016 0.000 1.086 39 L CA 1.777 56.633 54.840 0.026 0.000 0.760 39 L CB -0.640 41.444 42.059 0.043 0.000 0.910 39 L HN -0.159 nan 8.230 nan 0.000 0.437 40 K N 0.504 120.913 120.400 0.015 0.000 2.148 40 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 40 K C 1.901 178.503 176.600 0.004 0.000 1.050 40 K CA 1.717 58.011 56.287 0.011 0.000 0.942 40 K CB 0.015 32.521 32.500 0.011 0.000 0.724 40 K HN 0.658 nan 8.250 nan 0.000 0.446 41 E N 0.649 120.850 120.200 0.001 0.000 2.106 41 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 41 E C 1.902 178.495 176.600 -0.012 0.000 0.984 41 E CA 0.529 56.926 56.400 -0.005 0.000 0.806 41 E CB 0.005 29.701 29.700 -0.006 0.000 0.750 41 E HN 0.087 nan 8.360 nan 0.000 0.458 42 L N 1.404 122.620 121.223 -0.012 0.000 2.179 42 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 42 L C 2.038 178.894 176.870 -0.023 0.000 1.096 42 L CA 1.797 56.623 54.840 -0.023 0.000 0.779 42 L CB -0.486 41.561 42.059 -0.020 0.000 0.922 42 L HN 0.121 nan 8.230 nan 0.000 0.443 43 E N -0.403 119.791 120.200 -0.009 0.000 2.046 43 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 43 E C 2.074 178.672 176.600 -0.003 0.000 0.982 43 E CA 1.036 57.434 56.400 -0.003 0.000 0.800 43 E CB -0.561 29.144 29.700 0.008 0.000 0.756 43 E HN 0.256 nan 8.360 nan 0.000 0.449 44 R N 0.166 120.664 120.500 -0.003 0.000 2.285 44 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 44 R C 2.340 178.634 176.300 -0.009 0.000 1.068 44 R CA 0.670 56.769 56.100 -0.001 0.000 1.004 44 R CB -0.174 30.126 30.300 0.001 0.000 0.873 44 R HN 0.163 nan 8.270 nan 0.000 0.467 45 R N 0.566 121.053 120.500 -0.022 0.000 2.093 45 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 45 R C 1.775 178.042 176.300 -0.055 0.000 1.101 45 R CA 0.765 56.841 56.100 -0.040 0.000 0.979 45 R CB -0.007 30.260 30.300 -0.055 0.000 0.877 45 R HN 0.185 nan 8.270 nan 0.000 0.441 46 L N 1.063 122.255 121.223 -0.051 0.000 2.645 46 L HA 0.017 4.357 4.340 -0.000 0.000 0.235 46 L C 1.044 177.926 176.870 0.019 0.000 1.150 46 L CA 0.452 55.258 54.840 -0.056 0.000 0.911 46 L CB 0.089 42.120 42.059 -0.046 0.000 1.077 46 L HN 0.226 nan 8.230 nan 0.000 0.438 47 E N -0.779 119.434 120.200 0.021 0.000 2.140 47 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 47 E C 0.163 176.798 176.600 0.058 0.000 0.973 47 E CA 0.099 56.525 56.400 0.044 0.000 0.829 47 E CB 0.319 30.036 29.700 0.028 0.000 0.781 47 E HN 0.377 nan 8.360 nan 0.000 0.466 48 D N 0.182 120.608 120.400 0.044 0.000 2.304 48 D HA 0.031 4.671 4.640 -0.000 0.000 0.247 48 D C -1.756 174.599 176.300 0.092 0.000 1.089 48 D CA -1.873 52.158 54.000 0.052 0.000 0.910 48 D CB 1.423 42.240 40.800 0.028 0.000 1.199 48 D HN -0.217 nan 8.370 nan 0.000 0.426 49 P HA -0.069 nan 4.420 nan 0.000 0.218 49 P C 1.242 178.617 177.300 0.126 0.000 1.152 49 P CA 0.523 63.699 63.100 0.126 0.000 0.826 49 P CB 0.146 31.894 31.700 0.079 0.000 0.790 50 S N -0.337 115.409 115.700 0.077 0.000 2.400 50 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 50 S C 1.776 176.410 174.600 0.057 0.000 1.025 50 S CA 0.771 59.007 58.200 0.060 0.000 0.993 50 S CB -1.030 62.191 63.200 0.034 0.000 0.808 50 S HN -0.022 nan 8.310 nan 0.000 0.478 51 L N -0.576 120.671 121.223 0.041 0.000 2.056 51 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 51 L C 1.945 178.802 176.870 -0.021 0.000 1.078 51 L CA 1.807 56.633 54.840 -0.025 0.000 0.749 51 L CB -1.155 40.858 42.059 -0.078 0.000 0.901 51 L HN 0.599 nan 8.230 nan 0.000 0.433 52 W N 0.815 122.116 121.300 0.001 0.000 2.518 52 W HA -0.087 4.573 4.660 -0.000 0.000 0.273 52 W C 2.335 178.854 176.519 0.001 0.000 1.247 52 W CA 0.645 57.990 57.345 0.001 0.000 1.288 52 W CB 0.027 29.487 29.460 0.001 0.000 1.107 52 W HN 0.294 nan 8.180 nan 0.000 0.586 53 N N 0.087 118.960 118.700 0.289 0.000 2.573 53 N HA -0.110 4.630 4.740 -0.000 0.000 0.187 53 N C -0.775 174.825 175.510 0.151 0.000 1.107 53 N CA 0.512 53.672 53.050 0.182 0.000 0.918 53 N CB -0.078 38.473 38.487 0.107 0.000 0.966 53 N HN -0.051 nan 8.380 nan 0.000 0.448 54 D N 0.311 120.796 120.400 0.140 0.000 2.485 54 D HA 0.130 4.770 4.640 -0.000 0.000 0.221 54 D C -1.690 174.675 176.300 0.108 0.000 1.112 54 D CA -1.687 52.363 54.000 0.083 0.000 0.911 54 D CB 1.431 42.242 40.800 0.017 0.000 1.019 54 D HN 0.132 nan 8.370 nan 0.000 0.516 55 P HA -0.159 nan 4.420 nan 0.000 0.213 55 P C 1.187 178.573 177.300 0.144 0.000 1.170 55 P CA 1.162 64.424 63.100 0.271 0.000 0.898 55 P CB 0.529 32.343 31.700 0.189 0.000 0.787 56 E N -0.754 119.487 120.200 0.068 0.000 2.204 56 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 56 E C 2.013 178.589 176.600 -0.040 0.000 0.990 56 E CA 1.252 57.665 56.400 0.022 0.000 0.821 56 E CB -0.806 28.904 29.700 0.017 0.000 0.750 56 E HN 0.162 nan 8.360 nan 0.000 0.477 57 A N 1.008 123.789 122.820 -0.066 0.000 1.841 57 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 57 A C 2.295 179.733 177.584 -0.243 0.000 1.195 57 A CA 1.500 53.464 52.037 -0.121 0.000 0.611 57 A CB -0.828 18.112 19.000 -0.100 0.000 0.835 57 A HN 0.286 nan 8.150 nan 0.000 0.443 58 A N -1.186 121.372 122.820 -0.436 0.000 2.248 58 A HA -0.022 4.298 4.320 -0.000 0.000 0.210 58 A C 2.102 179.240 177.584 -0.743 0.000 1.174 58 A CA 1.031 52.539 52.037 -0.881 0.000 0.750 58 A CB -0.499 17.353 19.000 -1.914 0.000 0.780 58 A HN 0.391 nan 8.150 nan 0.000 0.478 59 R N 0.228 120.523 120.500 -0.342 0.000 2.055 59 R HA -0.040 4.300 4.340 -0.000 0.000 0.228 59 R C 1.764 178.000 176.300 -0.106 0.000 1.143 59 R CA 1.291 57.323 56.100 -0.114 0.000 0.945 59 R CB -0.331 29.966 30.300 -0.006 0.000 0.841 59 R HN 0.297 nan 8.270 nan 0.000 0.429 60 K N 0.999 121.335 120.400 -0.106 0.000 2.362 60 K HA -0.031 4.289 4.320 -0.000 0.000 0.200 60 K C 1.944 178.483 176.600 -0.102 0.000 1.046 60 K CA 0.481 56.720 56.287 -0.080 0.000 0.952 60 K CB -0.064 32.398 32.500 -0.064 0.000 0.753 60 K HN 0.037 nan 8.250 nan 0.000 0.466 61 V N 0.072 119.885 119.914 -0.168 0.000 2.244 61 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 61 V C 2.287 178.301 176.094 -0.133 0.000 1.042 61 V CA 2.011 64.205 62.300 -0.177 0.000 1.006 61 V CB -0.527 31.121 31.823 -0.292 0.000 0.641 61 V HN 0.313 nan 8.190 nan 0.000 0.446 62 S N -1.213 114.402 115.700 -0.143 0.000 2.507 62 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 62 S C 1.941 176.530 174.600 -0.020 0.000 0.988 62 S CA 1.195 59.367 58.200 -0.048 0.000 0.944 62 S CB -0.266 62.949 63.200 0.026 0.000 0.762 62 S HN 0.593 nan 8.310 nan 0.000 0.526 63 Q N 1.031 120.811 119.800 -0.034 0.000 2.020 63 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 63 Q C 1.759 177.748 176.000 -0.019 0.000 0.974 63 Q CA 1.376 57.167 55.803 -0.020 0.000 0.829 63 Q CB -0.373 28.351 28.738 -0.023 0.000 0.894 63 Q HN 0.509 nan 8.270 nan 0.000 0.433 64 E N 0.394 120.578 120.200 -0.027 0.000 2.150 64 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 64 E C 1.852 178.445 176.600 -0.012 0.000 0.985 64 E CA 0.938 57.327 56.400 -0.018 0.000 0.814 64 E CB -0.137 29.549 29.700 -0.022 0.000 0.752 64 E HN 0.439 nan 8.360 nan 0.000 0.466 65 A N 1.499 124.309 122.820 -0.018 0.000 1.940 65 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 65 A C 2.414 179.997 177.584 -0.002 0.000 1.176 65 A CA 1.936 53.969 52.037 -0.007 0.000 0.631 65 A CB -0.471 18.525 19.000 -0.007 0.000 0.814 65 A HN 0.273 nan 8.150 nan 0.000 0.446 66 A N -0.103 122.715 122.820 -0.003 0.000 1.898 66 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 66 A C 2.161 179.737 177.584 -0.013 0.000 1.181 66 A CA 1.355 53.390 52.037 -0.004 0.000 0.620 66 A CB -0.501 18.498 19.000 -0.001 0.000 0.819 66 A HN 0.539 nan 8.150 nan 0.000 0.442 67 R N -0.902 119.591 120.500 -0.012 0.000 2.211 67 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 67 R C 1.197 177.483 176.300 -0.022 0.000 1.144 67 R CA 0.972 57.063 56.100 -0.016 0.000 0.992 67 R CB -0.490 29.807 30.300 -0.005 0.000 0.869 67 R HN 0.365 nan 8.270 nan 0.000 0.462 68 L N 1.131 122.346 121.223 -0.013 0.000 2.551 68 L HA -0.099 4.241 4.340 -0.000 0.000 0.228 68 L C 2.355 179.194 176.870 -0.051 0.000 1.153 68 L CA 1.331 56.161 54.840 -0.015 0.000 0.851 68 L CB -0.572 41.491 42.059 0.006 0.000 0.959 68 L HN 0.197 nan 8.230 nan 0.000 0.451 69 R N -1.326 119.142 120.500 -0.054 0.000 2.062 69 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 69 R C 2.001 178.232 176.300 -0.116 0.000 1.125 69 R CA 0.527 56.586 56.100 -0.069 0.000 0.966 69 R CB -0.436 29.836 30.300 -0.046 0.000 0.861 69 R HN 0.062 nan 8.270 nan 0.000 0.433 70 R N 1.087 121.517 120.500 -0.117 0.000 2.148 70 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 70 R C 2.399 178.530 176.300 -0.282 0.000 1.088 70 R CA 1.773 57.779 56.100 -0.156 0.000 0.985 70 R CB -0.463 29.773 30.300 -0.107 0.000 0.880 70 R HN 0.621 nan 8.270 nan 0.000 0.451 71 T N -1.591 112.791 114.554 -0.287 0.000 2.668 71 T HA -0.065 4.285 4.350 -0.000 0.000 0.262 71 T C 2.108 176.130 174.700 -1.130 0.000 1.045 71 T CA 1.399 63.172 62.100 -0.545 0.000 1.152 71 T CB -0.763 68.070 68.868 -0.058 0.000 0.864 71 T HN -0.088 nan 8.240 nan 0.000 0.419 72 V N 3.977 123.595 119.914 -0.493 0.000 2.233 72 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 72 V C 2.745 178.622 176.094 -0.362 0.000 1.050 72 V CA 2.579 64.683 62.300 -0.326 0.000 1.010 72 V CB -1.201 30.558 31.823 -0.108 0.000 0.637 72 V HN 0.837 nan 8.190 nan 0.000 0.444 73 D N -0.859 119.368 120.400 -0.287 0.000 2.149 73 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 73 D C 1.883 178.060 176.300 -0.205 0.000 0.990 73 D CA 2.008 55.895 54.000 -0.187 0.000 0.839 73 D CB -0.590 40.129 40.800 -0.134 0.000 0.948 73 D HN 0.365 nan 8.370 nan 0.000 0.460 74 T N -0.358 113.984 114.554 -0.353 0.000 2.643 74 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 74 T C 1.374 176.031 174.700 -0.072 0.000 1.045 74 T CA 1.638 63.595 62.100 -0.239 0.000 1.155 74 T CB -0.467 68.225 68.868 -0.293 0.000 0.863 74 T HN 0.140 nan 8.240 nan 0.000 0.420 75 F N 1.693 121.628 119.950 -0.024 0.000 2.069 75 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 75 F C 2.591 178.386 175.800 -0.008 0.000 1.113 75 F CA 0.606 58.594 58.000 -0.020 0.000 1.214 75 F CB -1.190 37.796 39.000 -0.023 0.000 0.978 75 F HN -0.029 nan 8.300 nan 0.000 0.474 76 R N 0.911 121.490 120.500 0.131 0.000 2.082 76 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 76 R C 2.519 178.847 176.300 0.046 0.000 1.136 76 R CA 2.036 58.179 56.100 0.072 0.000 0.935 76 R CB -1.380 28.936 30.300 0.027 0.000 0.842 76 R HN 0.485 nan 8.270 nan 0.000 0.430 77 S N 1.197 116.907 115.700 0.017 0.000 2.368 77 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 77 S C 2.084 176.704 174.600 0.034 0.000 1.030 77 S CA 1.412 59.621 58.200 0.015 0.000 0.999 77 S CB -0.515 62.681 63.200 -0.006 0.000 0.844 77 S HN 0.313 nan 8.310 nan 0.000 0.459 78 L N 1.571 122.824 121.223 0.051 0.000 2.109 78 L HA 0.206 4.546 4.340 -0.000 0.000 0.207 78 L C 2.255 179.166 176.870 0.068 0.000 1.086 78 L CA 1.813 56.693 54.840 0.066 0.000 0.760 78 L CB -0.999 41.114 42.059 0.090 0.000 0.910 78 L HN 0.152 nan 8.230 nan 0.000 0.437 79 E N -0.113 120.133 120.200 0.076 0.000 2.085 79 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 79 E C 2.198 178.826 176.600 0.046 0.000 0.994 79 E CA 1.694 58.132 56.400 0.063 0.000 0.801 79 E CB -0.175 29.567 29.700 0.069 0.000 0.743 79 E HN 0.574 nan 8.360 nan 0.000 0.453 80 S N 0.563 116.288 115.700 0.042 0.000 2.428 80 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 80 S C 1.084 175.702 174.600 0.029 0.000 1.014 80 S CA 1.025 59.243 58.200 0.032 0.000 0.957 80 S CB -0.126 63.090 63.200 0.027 0.000 0.784 80 S HN 0.260 nan 8.310 nan 0.000 0.499 81 D N 1.534 121.954 120.400 0.033 0.000 2.183 81 D HA -0.004 4.636 4.640 -0.000 0.000 0.203 81 D C 1.853 178.173 176.300 0.034 0.000 0.969 81 D CA 0.314 54.333 54.000 0.032 0.000 0.842 81 D CB -0.387 40.434 40.800 0.035 0.000 0.957 81 D HN 0.291 nan 8.370 nan 0.000 0.484 82 L N 0.740 121.986 121.223 0.039 0.000 1.994 82 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 82 L C 1.884 178.772 176.870 0.030 0.000 1.071 82 L CA 1.812 56.675 54.840 0.038 0.000 0.745 82 L CB -0.688 41.396 42.059 0.042 0.000 0.892 82 L HN -0.055 nan 8.230 nan 0.000 0.431 83 Q N -0.053 119.763 119.800 0.027 0.000 2.016 83 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 83 Q C 2.216 178.228 176.000 0.019 0.000 0.978 83 Q CA 1.451 57.268 55.803 0.022 0.000 0.833 83 Q CB -0.815 27.935 28.738 0.021 0.000 0.895 83 Q HN 0.684 nan 8.270 nan 0.000 0.427 84 G N 1.373 110.185 108.800 0.019 0.000 2.446 84 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 84 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 84 G C 1.405 176.315 174.900 0.016 0.000 1.168 84 G CA 0.885 45.995 45.100 0.017 0.000 0.771 84 G HN 0.209 nan 8.290 nan 0.000 0.551 85 L N 0.118 121.353 121.223 0.018 0.000 1.970 85 L HA -0.013 4.327 4.340 -0.000 0.000 0.212 85 L C 2.649 179.529 176.870 0.016 0.000 1.071 85 L CA 1.697 56.548 54.840 0.018 0.000 0.751 85 L CB -0.802 41.270 42.059 0.021 0.000 0.889 85 L HN 0.180 nan 8.230 nan 0.000 0.432 86 L N -0.185 121.049 121.223 0.018 0.000 2.064 86 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 86 L C 2.397 179.276 176.870 0.013 0.000 1.077 86 L CA 2.115 56.965 54.840 0.017 0.000 0.766 86 L CB -0.620 41.449 42.059 0.018 0.000 0.890 86 L HN 0.471 nan 8.230 nan 0.000 0.435 87 E N -1.026 119.182 120.200 0.013 0.000 1.999 87 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 87 E C 1.484 178.090 176.600 0.009 0.000 0.995 87 E CA 0.915 57.321 56.400 0.011 0.000 0.825 87 E CB -0.291 29.416 29.700 0.010 0.000 0.777 87 E HN 0.216 nan 8.360 nan 0.000 0.459 88 L N 1.017 122.245 121.223 0.009 0.000 2.713 88 L HA 0.086 4.426 4.340 -0.000 0.000 0.245 88 L C 1.591 178.466 176.870 0.008 0.000 1.169 88 L CA 0.983 55.828 54.840 0.008 0.000 0.962 88 L CB -1.124 40.940 42.059 0.008 0.000 1.161 88 L HN 0.328 nan 8.230 nan 0.000 0.427 89 M N -1.877 117.729 119.600 0.009 0.000 2.638 89 M HA 0.072 4.552 4.480 -0.000 0.000 0.256 89 M C 1.842 178.147 176.300 0.008 0.000 1.282 89 M CA 0.496 55.801 55.300 0.009 0.000 1.155 89 M CB 0.365 32.972 32.600 0.011 0.000 1.345 89 M HN -0.057 nan 8.290 nan 0.000 0.523 90 E N 1.947 122.151 120.200 0.008 0.000 2.049 90 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 90 E C 0.178 176.781 176.600 0.005 0.000 1.007 90 E CA 1.261 57.665 56.400 0.007 0.000 0.809 90 E CB 0.229 29.933 29.700 0.007 0.000 0.749 90 E HN 0.545 nan 8.360 nan 0.000 0.450 91 E N -0.484 119.719 120.200 0.005 0.000 2.313 91 E HA 0.388 4.738 4.350 -0.000 0.000 0.280 91 E C -1.673 174.929 176.600 0.003 0.000 0.898 91 E CA -0.510 55.892 56.400 0.004 0.000 0.803 91 E CB 0.551 30.253 29.700 0.003 0.000 1.286 91 E HN 0.046 nan 8.360 nan 0.000 0.401 92 L N 5.612 126.836 121.223 0.003 0.000 3.546 92 L HA 0.303 4.643 4.340 -0.000 0.000 0.258 92 L C -2.667 174.204 176.870 0.002 0.000 0.984 92 L CA -0.492 54.350 54.840 0.002 0.000 1.078 92 L CB 1.753 43.814 42.059 0.003 0.000 1.801 92 L HN 0.320 nan 8.230 nan 0.000 0.497 93 P HA 0.484 nan 4.420 nan 0.000 0.267 93 P C 0.046 177.346 177.300 0.001 0.000 1.289 93 P CA 0.795 63.895 63.100 0.001 0.000 0.866 93 P CB 1.136 32.836 31.700 0.000 0.000 1.309 94 A N -1.266 121.555 122.820 0.001 0.000 1.749 94 A HA 0.217 4.537 4.320 -0.000 0.000 0.187 94 A C 1.501 179.086 177.584 0.001 0.000 1.742 94 A CA 0.256 52.293 52.037 0.001 0.000 1.133 94 A CB -0.152 18.849 19.000 0.001 0.000 0.996 94 A HN 0.031 nan 8.150 nan 0.000 0.585 95 E N -0.191 120.010 120.200 0.002 0.000 3.400 95 E HA 0.090 4.440 4.350 -0.000 0.000 0.525 95 E C 1.307 177.908 176.600 0.003 0.000 0.243 95 E CA 0.532 56.933 56.400 0.002 0.000 3.036 95 E CB -0.016 29.685 29.700 0.002 0.000 2.308 95 E HN 0.294 nan 8.360 nan 0.000 0.376 96 E N -0.065 120.137 120.200 0.003 0.000 2.396 96 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 96 E C 1.757 178.359 176.600 0.004 0.000 1.023 96 E CA 0.939 57.341 56.400 0.004 0.000 0.857 96 E CB 0.018 29.720 29.700 0.004 0.000 0.775 96 E HN 0.117 nan 8.360 nan 0.000 0.525 97 R N -0.041 120.462 120.500 0.004 0.000 2.093 97 R HA 0.058 4.398 4.340 -0.000 0.000 0.224 97 R C 1.886 178.189 176.300 0.004 0.000 1.101 97 R CA 1.389 57.492 56.100 0.004 0.000 0.979 97 R CB -0.210 30.092 30.300 0.004 0.000 0.877 97 R HN 0.296 nan 8.270 nan 0.000 0.441 98 E N -0.545 119.657 120.200 0.003 0.000 2.481 98 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 98 E C 1.276 177.878 176.600 0.003 0.000 1.047 98 E CA 0.491 56.892 56.400 0.003 0.000 0.867 98 E CB 0.179 29.880 29.700 0.002 0.000 0.858 98 E HN 0.327 nan 8.360 nan 0.000 0.513 99 A N 0.934 123.756 122.820 0.004 0.000 1.930 99 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 99 A C 2.064 179.651 177.584 0.005 0.000 1.176 99 A CA 0.709 52.748 52.037 0.004 0.000 0.632 99 A CB -0.411 18.591 19.000 0.004 0.000 0.819 99 A HN 0.432 nan 8.150 nan 0.000 0.445 100 L N -1.876 119.350 121.223 0.006 0.000 2.418 100 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 100 L C 1.814 178.689 176.870 0.008 0.000 1.125 100 L CA 1.057 55.901 54.840 0.007 0.000 0.835 100 L CB -0.099 41.964 42.059 0.008 0.000 0.953 100 L HN 0.037 nan 8.230 nan 0.000 0.454 101 K N 0.832 121.236 120.400 0.006 0.000 2.031 101 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 101 K C -0.473 176.131 176.600 0.006 0.000 1.049 101 K CA 1.182 57.473 56.287 0.006 0.000 0.939 101 K CB -1.541 30.962 32.500 0.005 0.000 0.717 101 K HN 0.388 nan 8.250 nan 0.000 0.438 102 P HA 0.014 nan 4.420 nan 0.000 0.245 102 P C 0.551 177.855 177.300 0.006 0.000 1.212 102 P CA 0.641 63.743 63.100 0.005 0.000 0.774 102 P CB 0.162 31.864 31.700 0.004 0.000 0.999 103 E N -0.406 119.798 120.200 0.007 0.000 2.285 103 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 103 E C 1.384 177.990 176.600 0.010 0.000 0.997 103 E CA 0.711 57.116 56.400 0.008 0.000 0.845 103 E CB -0.330 29.375 29.700 0.008 0.000 0.782 103 E HN 0.282 nan 8.360 nan 0.000 0.491 104 L N 1.362 122.592 121.223 0.011 0.000 2.592 104 L HA 0.025 4.365 4.340 -0.000 0.000 0.227 104 L C 2.052 178.929 176.870 0.012 0.000 1.127 104 L CA 0.720 55.568 54.840 0.013 0.000 0.884 104 L CB -0.470 41.599 42.059 0.016 0.000 1.065 104 L HN 0.149 nan 8.230 nan 0.000 0.457 105 E N 0.353 120.558 120.200 0.008 0.000 2.107 105 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 105 E C 1.830 178.434 176.600 0.006 0.000 0.982 105 E CA 1.311 57.715 56.400 0.006 0.000 0.809 105 E CB -0.237 29.466 29.700 0.004 0.000 0.756 105 E HN 0.407 nan 8.360 nan 0.000 0.459 106 E N 0.258 120.462 120.200 0.007 0.000 2.152 106 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 106 E C 1.838 178.442 176.600 0.007 0.000 0.983 106 E CA 0.876 57.279 56.400 0.005 0.000 0.818 106 E CB -0.160 29.543 29.700 0.005 0.000 0.758 106 E HN 0.408 nan 8.360 nan 0.000 0.467 107 A N 0.642 123.469 122.820 0.011 0.000 2.119 107 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 107 A C 2.143 179.739 177.584 0.020 0.000 1.153 107 A CA 1.215 53.262 52.037 0.016 0.000 0.692 107 A CB -0.244 18.769 19.000 0.021 0.000 0.799 107 A HN 0.339 nan 8.150 nan 0.000 0.458 108 A N -0.334 122.495 122.820 0.015 0.000 2.021 108 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 108 A C 1.911 179.502 177.584 0.011 0.000 1.163 108 A CA 1.417 53.464 52.037 0.016 0.000 0.676 108 A CB -0.153 18.854 19.000 0.010 0.000 0.818 108 A HN 0.376 nan 8.150 nan 0.000 0.453 109 K N 0.125 120.527 120.400 0.003 0.000 2.418 109 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 109 K C 1.565 178.153 176.600 -0.020 0.000 1.035 109 K CA 0.692 56.973 56.287 -0.010 0.000 1.003 109 K CB 0.121 32.616 32.500 -0.009 0.000 0.793 109 K HN 0.434 nan 8.250 nan 0.000 0.494 110 K N 0.119 120.516 120.400 -0.004 0.000 2.262 110 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 110 K C 1.762 178.370 176.600 0.013 0.000 1.049 110 K CA 0.321 56.606 56.287 -0.003 0.000 0.979 110 K CB 0.110 32.613 32.500 0.004 0.000 0.773 110 K HN 0.091 nan 8.250 nan 0.000 0.474 111 L N 1.830 123.073 121.223 0.032 0.000 2.083 111 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 111 L C 2.348 179.260 176.870 0.070 0.000 1.083 111 L CA 1.464 56.345 54.840 0.069 0.000 0.752 111 L CB -0.249 41.854 42.059 0.074 0.000 0.899 111 L HN 0.280 nan 8.230 nan 0.000 0.433 112 D N -0.001 120.406 120.400 0.011 0.000 2.092 112 D HA -0.289 4.351 4.640 -0.000 0.000 0.193 112 D C 1.807 178.004 176.300 -0.172 0.000 0.994 112 D CA 1.862 55.821 54.000 -0.069 0.000 0.828 112 D CB 0.116 40.834 40.800 -0.137 0.000 0.963 112 D HN 0.351 nan 8.370 nan 0.000 0.450 113 E N 0.036 120.154 120.200 -0.137 0.000 2.097 113 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 113 E C 1.953 178.542 176.600 -0.018 0.000 1.000 113 E CA 0.647 56.986 56.400 -0.101 0.000 0.804 113 E CB -0.457 29.210 29.700 -0.054 0.000 0.740 113 E HN 0.269 nan 8.360 nan 0.000 0.454 114 L N -0.231 121.007 121.223 0.025 0.000 1.989 114 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 114 L C 2.165 179.092 176.870 0.094 0.000 1.071 114 L CA 1.932 56.808 54.840 0.060 0.000 0.749 114 L CB -0.892 41.232 42.059 0.108 0.000 0.890 114 L HN 0.256 nan 8.230 nan 0.000 0.431 115 Y N -0.163 120.166 120.300 0.049 0.000 2.145 115 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 115 Y C 2.641 178.573 175.900 0.053 0.000 1.145 115 Y CA 2.240 60.380 58.100 0.066 0.000 1.148 115 Y CB -0.625 37.911 38.460 0.127 0.000 0.981 115 Y HN 0.446 nan 8.280 nan 0.000 0.507 116 H N -1.281 117.707 119.070 -0.135 0.000 2.422 116 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 116 H C 1.638 176.799 175.328 -0.278 0.000 1.098 116 H CA 1.021 56.925 56.048 -0.238 0.000 1.315 116 H CB 0.187 29.909 29.762 -0.066 0.000 1.382 116 H HN 0.331 nan 8.280 nan 0.000 0.523 117 Q N -0.263 119.491 119.800 -0.076 0.000 2.435 117 Q HA -0.055 4.285 4.340 -0.000 0.000 0.207 117 Q C 2.170 178.054 176.000 -0.193 0.000 0.956 117 Q CA 1.213 56.945 55.803 -0.117 0.000 0.917 117 Q CB 0.201 28.894 28.738 -0.075 0.000 0.997 117 Q HN 0.578 nan 8.270 nan 0.000 0.497 118 T N -3.568 110.817 114.554 -0.281 0.000 3.040 118 T HA 0.128 4.478 4.350 -0.000 0.000 0.252 118 T C 1.545 175.975 174.700 -0.451 0.000 1.064 118 T CA 0.076 61.988 62.100 -0.314 0.000 1.110 118 T CB -0.021 68.677 68.868 -0.284 0.000 0.921 118 T HN 0.239 nan 8.240 nan 0.000 0.480 119 L N 0.040 120.870 121.223 -0.656 0.000 2.200 119 L HA 0.489 4.829 4.340 -0.000 0.000 0.200 119 L C 2.287 178.629 176.870 -0.879 0.000 1.072 119 L CA 0.402 54.728 54.840 -0.856 0.000 0.787 119 L CB -0.268 41.222 42.059 -0.948 0.000 0.957 119 L HN 0.233 nan 8.230 nan 0.000 0.459 120 L N 0.779 121.663 121.223 -0.565 0.000 2.447 120 L HA -0.158 4.182 4.340 -0.000 0.000 0.225 120 L C 0.502 177.182 176.870 -0.317 0.000 1.148 120 L CA 0.980 55.586 54.840 -0.391 0.000 0.808 120 L CB -0.460 41.444 42.059 -0.257 0.000 0.928 120 L HN 0.386 nan 8.230 nan 0.000 0.448 121 N N -0.237 118.248 118.700 -0.357 0.000 2.509 121 N HA 0.145 4.885 4.740 -0.000 0.000 0.239 121 N C -0.862 174.707 175.510 0.097 0.000 1.215 121 N CA 0.181 53.147 53.050 -0.140 0.000 0.882 121 N CB -0.151 38.282 38.487 -0.089 0.000 1.189 121 N HN 0.267 nan 8.380 nan 0.000 0.490 122 F N -0.482 119.423 119.950 -0.075 0.000 2.440 122 F HA 0.325 4.852 4.527 -0.000 0.000 0.328 122 F C -0.890 174.813 175.800 -0.162 0.000 1.070 122 F CA -2.650 55.308 58.000 -0.070 0.000 1.011 122 F CB 1.242 40.252 39.000 0.018 0.000 1.226 122 F HN -0.031 nan 8.300 nan 0.000 0.491 123 P HA -0.183 nan 4.420 nan 0.000 0.216 123 P C 0.136 176.964 177.300 -0.786 0.000 1.154 123 P CA 1.807 64.610 63.100 -0.494 0.000 0.865 123 P CB 0.126 31.475 31.700 -0.586 0.000 0.789 124 H N -3.808 115.218 119.070 -0.074 0.000 3.038 124 H HA 0.445 5.001 4.556 -0.000 0.000 0.238 124 H C 1.168 176.470 175.328 -0.043 0.000 1.246 124 H CA 0.054 56.030 56.048 -0.119 0.000 0.966 124 H CB 0.061 29.673 29.762 -0.250 0.000 2.394 124 H HN 0.003 nan 8.280 nan 0.000 0.633 125 A N 1.734 124.662 122.820 0.179 0.000 1.917 125 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 125 A C 2.369 180.061 177.584 0.180 0.000 1.182 125 A CA 1.950 54.162 52.037 0.292 0.000 0.633 125 A CB -0.094 18.990 19.000 0.140 0.000 0.819 125 A HN 0.461 nan 8.150 nan 0.000 0.448 126 E N 1.624 121.878 120.200 0.090 0.000 2.204 126 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 126 E C 0.793 177.451 176.600 0.098 0.000 0.990 126 E CA 1.392 57.830 56.400 0.063 0.000 0.821 126 E CB -0.595 29.119 29.700 0.023 0.000 0.750 126 E HN 0.802 nan 8.360 nan 0.000 0.477 127 K N 1.126 121.596 120.400 0.116 0.000 2.090 127 K HA 0.243 4.563 4.320 -0.000 0.000 0.249 127 K C -0.172 176.521 176.600 0.155 0.000 0.995 127 K CA -0.885 55.462 56.287 0.100 0.000 0.914 127 K CB 0.583 33.119 32.500 0.059 0.000 1.057 127 K HN -0.273 nan 8.250 nan 0.000 0.462 128 N N -0.056 118.714 118.700 0.117 0.000 2.307 128 N HA 0.181 4.921 4.740 -0.000 0.000 0.230 128 N C -0.581 175.042 175.510 0.188 0.000 1.297 128 N CA 0.024 53.164 53.050 0.151 0.000 0.884 128 N CB 0.369 38.903 38.487 0.078 0.000 1.115 128 N HN 0.783 nan 8.380 nan 0.000 0.436 129 A N -0.083 122.863 122.820 0.210 0.000 2.437 129 A HA 0.826 5.146 4.320 -0.000 0.000 0.288 129 A C -0.913 176.751 177.584 0.134 0.000 1.201 129 A CA -0.658 51.519 52.037 0.233 0.000 0.795 129 A CB 1.061 20.211 19.000 0.250 0.000 1.359 129 A HN 0.557 nan 8.150 nan 0.000 0.435 130 I N 0.877 121.513 120.570 0.111 0.000 2.503 130 I HA 0.302 4.472 4.170 -0.000 0.000 0.282 130 I C -1.001 175.110 176.117 -0.009 0.000 1.059 130 I CA -0.045 61.283 61.300 0.047 0.000 1.081 130 I CB 1.487 39.517 38.000 0.049 0.000 1.210 130 I HN 0.550 nan 8.210 nan 0.000 0.450 131 L N 6.377 127.563 121.223 -0.061 0.000 2.343 131 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 131 L C -0.082 176.690 176.870 -0.163 0.000 1.056 131 L CA 0.001 54.752 54.840 -0.149 0.000 0.804 131 L CB 1.742 43.666 42.059 -0.225 0.000 1.203 131 L HN 0.696 nan 8.230 nan 0.000 0.440 132 T N 2.231 116.666 114.554 -0.198 0.000 2.991 132 T HA 0.562 4.912 4.350 -0.000 0.000 0.303 132 T C -0.690 173.858 174.700 -0.253 0.000 1.015 132 T CA -0.570 61.385 62.100 -0.241 0.000 1.007 132 T CB 1.001 69.774 68.868 -0.159 0.000 1.034 132 T HN 0.376 nan 8.240 nan 0.000 0.446 133 I N 2.625 123.008 120.570 -0.311 0.000 2.362 133 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 133 I C -0.181 175.824 176.117 -0.187 0.000 0.994 133 I CA -0.674 60.483 61.300 -0.239 0.000 1.158 133 I CB 1.944 39.801 38.000 -0.238 0.000 1.315 133 I HN 0.652 nan 8.210 nan 0.000 0.451 134 Q N 8.520 128.282 119.800 -0.063 0.000 2.294 134 Q HA 0.428 4.768 4.340 -0.000 0.000 0.264 134 Q C -2.511 173.524 176.000 0.059 0.000 0.992 134 Q CA -1.797 54.038 55.803 0.052 0.000 0.747 134 Q CB 2.725 31.553 28.738 0.150 0.000 1.262 134 Q HN 0.297 nan 8.270 nan 0.000 0.452 135 P HA 0.142 nan 4.420 nan 0.000 0.273 135 P C -0.305 177.063 177.300 0.113 0.000 1.258 135 P CA 0.214 63.365 63.100 0.085 0.000 0.802 135 P CB 0.895 32.634 31.700 0.065 0.000 1.040 136 G N -1.867 107.020 108.800 0.146 0.000 2.793 136 G HA2 0.523 4.483 3.960 -0.000 0.000 0.248 136 G HA3 0.523 4.483 3.960 -0.000 0.000 0.248 136 G C -1.116 173.857 174.900 0.121 0.000 1.198 136 G CA -0.138 45.050 45.100 0.146 0.000 0.865 136 G HN 0.537 nan 8.290 nan 0.000 0.534 137 A N -0.938 121.945 122.820 0.105 0.000 2.584 137 A HA 0.491 4.811 4.320 -0.000 0.000 0.239 137 A C 1.342 178.957 177.584 0.051 0.000 1.043 137 A CA 1.877 53.897 52.037 -0.027 0.000 0.756 137 A CB -0.513 18.313 19.000 -0.290 0.000 0.963 137 A HN 2.601 nan 8.150 nan 0.000 0.511 138 G N 1.009 109.776 108.800 -0.054 0.000 2.672 138 G HA2 0.400 4.360 3.960 -0.000 0.000 0.197 138 G HA3 0.400 4.360 3.960 -0.000 0.000 0.197 138 G C 1.500 176.332 174.900 -0.114 0.000 0.995 138 G CA 0.739 45.806 45.100 -0.057 0.000 0.754 138 G HN 2.811 nan 8.290 nan 0.000 0.505 139 G N -0.317 108.421 108.800 -0.102 0.000 2.575 139 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.267 139 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.267 139 G C 1.070 175.854 174.900 -0.193 0.000 1.264 139 G CA 1.267 46.285 45.100 -0.136 0.000 0.935 139 G HN 1.348 nan 8.290 nan 0.000 0.568 140 T N 0.051 114.434 114.554 -0.284 0.000 2.802 140 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 140 T C 2.009 176.304 174.700 -0.676 0.000 1.062 140 T CA 2.409 64.244 62.100 -0.441 0.000 1.133 140 T CB -0.248 68.303 68.868 -0.527 0.000 0.852 140 T HN 0.501 nan 8.240 nan 0.000 0.485 141 E N -0.124 119.719 120.200 -0.596 0.000 2.112 141 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 141 E C 2.416 178.977 176.600 -0.065 0.000 0.979 141 E CA 0.851 57.032 56.400 -0.367 0.000 0.814 141 E CB -0.210 29.412 29.700 -0.131 0.000 0.762 141 E HN 0.547 nan 8.360 nan 0.000 0.460 142 A N 0.974 123.765 122.820 -0.049 0.000 1.940 142 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 142 A C 2.559 180.213 177.584 0.116 0.000 1.176 142 A CA 1.676 53.763 52.037 0.084 0.000 0.631 142 A CB -1.076 17.973 19.000 0.083 0.000 0.814 142 A HN 0.601 nan 8.150 nan 0.000 0.446 143 C N -1.302 118.013 119.300 0.025 0.000 2.495 143 C HA 0.065 4.525 4.460 -0.000 0.000 0.275 143 C C 2.161 177.188 174.990 0.061 0.000 1.392 143 C CA 0.960 59.996 59.018 0.031 0.000 1.766 143 C CB -0.891 26.843 27.740 -0.010 0.000 1.933 143 C HN 0.603 nan 8.230 nan 0.000 0.519 144 D N -0.277 120.176 120.400 0.087 0.000 2.178 144 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 144 D C 1.788 178.225 176.300 0.228 0.000 0.980 144 D CA 1.217 55.329 54.000 0.186 0.000 0.842 144 D CB -0.507 40.507 40.800 0.356 0.000 0.948 144 D HN 0.719 nan 8.370 nan 0.000 0.472 145 W N 1.250 122.553 121.300 0.005 0.000 2.453 145 W HA 0.218 4.878 4.660 0.000 0.000 0.289 145 W C 2.292 178.775 176.519 -0.059 0.000 1.215 145 W CA 1.585 58.908 57.345 -0.038 0.000 1.297 145 W CB -0.787 28.635 29.460 -0.062 0.000 1.113 145 W HN 0.028 nan 8.180 nan 0.000 0.551 146 A N 1.102 123.898 122.820 -0.039 0.000 1.927 146 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 146 A C 1.888 179.359 177.584 -0.189 0.000 1.185 146 A CA 2.482 54.410 52.037 -0.181 0.000 0.639 146 A CB -1.039 17.921 19.000 -0.068 0.000 0.820 146 A HN 0.592 nan 8.150 nan 0.000 0.451 147 E N -0.715 119.434 120.200 -0.084 0.000 2.152 147 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 147 E C 2.006 178.556 176.600 -0.084 0.000 0.983 147 E CA 1.138 57.501 56.400 -0.062 0.000 0.818 147 E CB -0.456 29.243 29.700 -0.002 0.000 0.758 147 E HN 0.681 nan 8.360 nan 0.000 0.467 148 M N 0.650 120.195 119.600 -0.091 0.000 2.117 148 M HA -0.131 4.348 4.480 -0.000 0.000 0.262 148 M C 2.182 178.336 176.300 -0.243 0.000 1.065 148 M CA 1.396 56.638 55.300 -0.097 0.000 1.114 148 M CB -0.323 32.311 32.600 0.057 0.000 1.361 148 M HN 0.098 nan 8.290 nan 0.000 0.408 149 L N -0.200 120.744 121.223 -0.466 0.000 2.217 149 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 149 L C 2.292 179.065 176.870 -0.161 0.000 1.107 149 L CA 0.688 55.252 54.840 -0.461 0.000 0.783 149 L CB -0.803 40.846 42.059 -0.684 0.000 0.919 149 L HN 0.333 nan 8.230 nan 0.000 0.442 150 L N 0.064 121.204 121.223 -0.138 0.000 1.955 150 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 150 L C 2.781 179.641 176.870 -0.017 0.000 1.072 150 L CA 1.983 56.790 54.840 -0.055 0.000 0.755 150 L CB -0.444 41.572 42.059 -0.071 0.000 0.888 150 L HN 0.216 nan 8.230 nan 0.000 0.432 151 R N -0.602 119.874 120.500 -0.040 0.000 2.105 151 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 151 R C 2.184 178.469 176.300 -0.025 0.000 1.135 151 R CA 1.954 58.043 56.100 -0.018 0.000 0.967 151 R CB -0.631 29.658 30.300 -0.018 0.000 0.861 151 R HN 0.502 nan 8.270 nan 0.000 0.442 152 M N -0.652 118.890 119.600 -0.097 0.000 2.180 152 M HA -0.272 4.208 4.480 -0.000 0.000 0.260 152 M C 1.399 177.619 176.300 -0.133 0.000 1.071 152 M CA 1.897 57.094 55.300 -0.172 0.000 1.096 152 M CB -0.302 32.079 32.600 -0.366 0.000 1.276 152 M HN 0.124 nan 8.290 nan 0.000 0.426 153 Y N 0.729 120.996 120.300 -0.055 0.000 2.224 153 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 153 Y C 2.594 178.540 175.900 0.077 0.000 1.146 153 Y CA 2.020 60.106 58.100 -0.023 0.000 1.182 153 Y CB -1.348 37.050 38.460 -0.102 0.000 0.983 153 Y HN 0.387 nan 8.280 nan 0.000 0.524 154 T N -0.312 114.349 114.554 0.178 0.000 2.652 154 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 154 T C 2.006 176.788 174.700 0.138 0.000 1.039 154 T CA 1.736 63.918 62.100 0.136 0.000 1.153 154 T CB -0.300 68.612 68.868 0.074 0.000 0.863 154 T HN 0.232 nan 8.240 nan 0.000 0.428 155 R N -0.188 120.373 120.500 0.100 0.000 2.105 155 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 155 R C 2.226 178.584 176.300 0.097 0.000 1.135 155 R CA 1.333 57.478 56.100 0.074 0.000 0.967 155 R CB -0.448 29.876 30.300 0.041 0.000 0.861 155 R HN 0.476 nan 8.270 nan 0.000 0.442 156 F N 0.664 120.609 119.950 -0.008 0.000 2.126 156 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 156 F C 2.037 177.839 175.800 0.003 0.000 1.096 156 F CA 1.525 59.518 58.000 -0.012 0.000 1.255 156 F CB -0.356 38.641 39.000 -0.005 0.000 0.997 156 F HN 0.046 nan 8.300 nan 0.000 0.479 157 A N 0.074 123.025 122.820 0.218 0.000 1.940 157 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 157 A C 1.962 179.552 177.584 0.009 0.000 1.176 157 A CA 1.920 54.026 52.037 0.113 0.000 0.631 157 A CB -0.863 18.294 19.000 0.261 0.000 0.814 157 A HN 0.482 nan 8.150 nan 0.000 0.446 158 E N -0.206 120.006 120.200 0.019 0.000 2.058 158 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 158 E C 2.267 178.837 176.600 -0.050 0.000 0.997 158 E CA 1.484 57.892 56.400 0.013 0.000 0.801 158 E CB -0.207 29.502 29.700 0.015 0.000 0.746 158 E HN 0.623 nan 8.360 nan 0.000 0.450 159 R N -0.036 120.379 120.500 -0.142 0.000 2.073 159 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 159 R C 2.420 178.566 176.300 -0.256 0.000 1.120 159 R CA 1.231 57.219 56.100 -0.187 0.000 0.967 159 R CB -0.266 29.906 30.300 -0.214 0.000 0.862 159 R HN 0.234 nan 8.270 nan 0.000 0.436 160 Q N 0.798 120.309 119.800 -0.481 0.000 2.376 160 Q HA -0.134 4.206 4.340 -0.000 0.000 0.211 160 Q C 0.117 176.034 176.000 -0.140 0.000 0.986 160 Q CA 1.254 56.768 55.803 -0.481 0.000 0.886 160 Q CB 0.052 28.268 28.738 -0.870 0.000 0.927 160 Q HN 0.515 nan 8.270 nan 0.000 0.457 161 G N 0.304 109.109 108.800 0.009 0.000 2.370 161 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.268 161 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.268 161 G C -0.747 174.464 174.900 0.519 0.000 1.122 161 G CA 0.038 45.257 45.100 0.198 0.000 0.963 161 G HN 0.201 nan 8.290 nan 0.000 0.500 162 F N -0.706 119.242 119.950 -0.003 0.000 2.576 162 F HA 0.601 5.128 4.527 -0.000 0.000 0.313 162 F C 0.264 176.084 175.800 0.032 0.000 1.078 162 F CA -1.626 56.391 58.000 0.029 0.000 0.921 162 F CB 2.113 41.150 39.000 0.062 0.000 1.232 162 F HN 0.245 nan 8.300 nan 0.000 0.459 163 Q N 1.856 121.719 119.800 0.105 0.000 2.279 163 Q HA 0.558 4.898 4.340 -0.000 0.000 0.256 163 Q C -1.573 174.486 176.000 0.098 0.000 0.937 163 Q CA -0.323 55.520 55.803 0.067 0.000 0.933 163 Q CB 1.298 30.037 28.738 0.001 0.000 1.189 163 Q HN 0.528 nan 8.270 nan 0.000 0.417 164 V N 5.398 125.367 119.914 0.092 0.000 2.328 164 V HA 0.209 4.329 4.120 -0.000 0.000 0.278 164 V C -0.594 175.533 176.094 0.055 0.000 1.021 164 V CA -0.402 61.951 62.300 0.089 0.000 0.838 164 V CB 1.425 33.305 31.823 0.095 0.000 0.999 164 V HN 0.812 nan 8.190 nan 0.000 0.447 165 E N 3.598 123.827 120.200 0.048 0.000 2.055 165 E HA 0.243 4.593 4.350 -0.000 0.000 0.274 165 E C -0.535 176.081 176.600 0.027 0.000 0.949 165 E CA -0.431 55.988 56.400 0.032 0.000 0.775 165 E CB 2.265 31.980 29.700 0.026 0.000 1.097 165 E HN 0.464 nan 8.360 nan 0.000 0.404 166 V N 5.745 125.672 119.914 0.022 0.000 2.403 166 V HA -0.041 4.079 4.120 -0.000 0.000 0.265 166 V C 0.927 177.030 176.094 0.015 0.000 1.034 166 V CA 0.364 62.671 62.300 0.012 0.000 1.036 166 V CB 0.600 32.428 31.823 0.009 0.000 1.032 166 V HN 0.594 nan 8.190 nan 0.000 0.478 167 V N 5.323 125.246 119.914 0.014 0.000 2.379 167 V HA 0.080 4.200 4.120 -0.000 0.000 0.245 167 V C 0.767 176.887 176.094 0.043 0.000 1.044 167 V CA 1.781 64.098 62.300 0.028 0.000 1.036 167 V CB -0.233 31.610 31.823 0.032 0.000 0.664 167 V HN 1.016 nan 8.190 nan 0.000 0.453 168 D N -1.521 118.904 120.400 0.042 0.000 2.837 168 D HA 0.493 5.133 4.640 -0.000 0.000 0.220 168 D C -1.512 174.821 176.300 0.055 0.000 1.236 168 D CA -0.293 53.759 54.000 0.087 0.000 0.838 168 D CB 1.799 42.719 40.800 0.199 0.000 1.647 168 D HN 0.016 nan 8.370 nan 0.000 0.486 169 L N 2.082 123.352 121.223 0.079 0.000 2.434 169 L HA 0.749 5.089 4.340 -0.000 0.000 0.260 169 L C -1.506 175.422 176.870 0.097 0.000 0.983 169 L CA -0.422 54.452 54.840 0.057 0.000 0.820 169 L CB 2.385 44.458 42.059 0.022 0.000 1.361 169 L HN 0.579 nan 8.230 nan 0.000 0.410 170 T N 4.154 118.771 114.554 0.105 0.000 3.348 170 T HA 0.439 4.789 4.350 -0.000 0.000 0.328 170 T C -2.848 171.894 174.700 0.070 0.000 0.913 170 T CA -1.141 61.017 62.100 0.097 0.000 1.043 170 T CB 1.405 70.353 68.868 0.133 0.000 1.021 170 T HN 0.345 nan 8.240 nan 0.000 0.461 171 P HA 0.299 nan 4.420 nan 0.000 0.267 171 P C 0.646 177.966 177.300 0.033 0.000 1.200 171 P CA 0.200 63.322 63.100 0.036 0.000 0.772 171 P CB 0.655 32.373 31.700 0.031 0.000 0.855 172 G N 2.484 111.300 108.800 0.027 0.000 2.531 172 G HA2 0.380 4.340 3.960 -0.000 0.000 0.281 172 G HA3 0.380 4.340 3.960 -0.000 0.000 0.281 172 G C -1.474 173.431 174.900 0.009 0.000 1.382 172 G CA -0.987 44.123 45.100 0.015 0.000 1.045 172 G HN 0.285 nan 8.290 nan 0.000 0.533 173 P HA -0.101 nan 4.420 nan 0.000 0.202 173 P C 0.999 178.303 177.300 0.008 0.000 1.149 173 P CA 1.379 64.476 63.100 -0.005 0.000 0.931 173 P CB 0.230 31.915 31.700 -0.025 0.000 0.762 174 E N 0.103 120.304 120.200 0.001 0.000 2.033 174 E HA 0.211 4.561 4.350 -0.000 0.000 0.197 174 E C 1.292 177.942 176.600 0.083 0.000 0.955 174 E CA 0.007 56.435 56.400 0.048 0.000 0.855 174 E CB -0.576 29.163 29.700 0.066 0.000 0.841 174 E HN 0.167 nan 8.360 nan 0.000 0.476 175 A N 1.048 123.927 122.820 0.099 0.000 2.475 175 A HA 0.337 4.657 4.320 -0.000 0.000 0.239 175 A C 0.569 178.194 177.584 0.067 0.000 1.087 175 A CA 0.622 52.743 52.037 0.140 0.000 0.779 175 A CB 0.095 19.202 19.000 0.177 0.000 1.036 175 A HN 0.341 nan 8.150 nan 0.000 0.506 176 G N -0.150 108.692 108.800 0.070 0.000 3.102 176 G HA2 0.531 4.491 3.960 -0.000 0.000 0.345 176 G HA3 0.531 4.491 3.960 -0.000 0.000 0.345 176 G C -0.580 174.341 174.900 0.034 0.000 1.200 176 G CA -0.113 45.014 45.100 0.046 0.000 1.163 176 G HN 1.202 nan 8.290 nan 0.000 0.465 177 I N 1.790 122.377 120.570 0.029 0.000 2.772 177 I HA -0.028 4.142 4.170 -0.000 0.000 0.274 177 I C -0.912 175.227 176.117 0.037 0.000 1.552 177 I CA -0.384 60.932 61.300 0.027 0.000 1.274 177 I CB 1.018 39.019 38.000 0.003 0.000 1.639 177 I HN 0.441 nan 8.210 nan 0.000 0.402 178 D N 5.651 126.089 120.400 0.064 0.000 2.348 178 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 178 D C -0.587 175.814 176.300 0.169 0.000 0.998 178 D CA 0.907 54.956 54.000 0.083 0.000 0.873 178 D CB 0.491 41.330 40.800 0.065 0.000 0.925 178 D HN 0.504 nan 8.370 nan 0.000 0.524 179 Y N -0.799 119.493 120.300 -0.013 0.000 2.717 179 Y HA 0.437 4.987 4.550 -0.000 0.000 0.345 179 Y C -2.014 173.875 175.900 -0.018 0.000 1.187 179 Y CA -0.542 57.549 58.100 -0.016 0.000 1.128 179 Y CB 0.598 39.051 38.460 -0.011 0.000 1.360 179 Y HN -0.073 nan 8.280 nan 0.000 0.467 180 A N 3.897 126.234 122.820 -0.804 0.000 2.597 180 A HA 0.704 5.024 4.320 -0.000 0.000 0.292 180 A C -2.052 175.106 177.584 -0.711 0.000 1.057 180 A CA -0.526 51.180 52.037 -0.551 0.000 0.674 180 A CB 2.194 21.043 19.000 -0.251 0.000 1.278 180 A HN 0.821 nan 8.150 nan 0.000 0.416 181 Q N 0.441 120.019 119.800 -0.370 0.000 2.391 181 Q HA 0.726 5.066 4.340 -0.000 0.000 0.279 181 Q C -2.026 173.910 176.000 -0.107 0.000 1.028 181 Q CA -0.556 55.101 55.803 -0.244 0.000 0.836 181 Q CB 2.246 30.888 28.738 -0.159 0.000 1.414 181 Q HN 1.167 nan 8.270 nan 0.000 0.397 182 I N 2.719 123.245 120.570 -0.075 0.000 2.994 182 I HA 0.540 4.710 4.170 -0.000 0.000 0.306 182 I C -2.080 174.040 176.117 0.004 0.000 1.195 182 I CA -1.152 60.132 61.300 -0.026 0.000 1.001 182 I CB 2.316 40.304 38.000 -0.020 0.000 1.244 182 I HN 0.766 nan 8.210 nan 0.000 0.437 183 L N 7.523 128.764 121.223 0.031 0.000 2.401 183 L HA 0.416 4.756 4.340 -0.000 0.000 0.263 183 L C -0.840 176.078 176.870 0.079 0.000 1.004 183 L CA -0.830 54.040 54.840 0.049 0.000 0.881 183 L CB 1.369 43.451 42.059 0.039 0.000 1.219 183 L HN 0.551 nan 8.230 nan 0.000 0.441 184 V N 1.817 121.801 119.914 0.116 0.000 2.364 184 V HA 0.232 4.352 4.120 -0.000 0.000 0.252 184 V C 0.449 176.657 176.094 0.189 0.000 1.075 184 V CA -0.487 61.931 62.300 0.196 0.000 1.033 184 V CB -0.344 31.637 31.823 0.264 0.000 1.116 184 V HN 0.643 nan 8.190 nan 0.000 0.488 185 K N 3.914 124.375 120.400 0.101 0.000 2.298 185 K HA 0.673 4.993 4.320 -0.000 0.000 0.280 185 K C 0.734 177.166 176.600 -0.279 0.000 1.032 185 K CA 0.567 56.837 56.287 -0.028 0.000 0.958 185 K CB 1.382 33.855 32.500 -0.046 0.000 0.978 185 K HN 1.063 nan 8.250 nan 0.000 0.472 186 G N 1.483 110.035 108.800 -0.413 0.000 2.491 186 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.183 186 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.183 186 G C -1.765 172.908 174.900 -0.379 0.000 1.221 186 G CA -0.499 44.003 45.100 -0.997 0.000 0.996 186 G HN 0.543 nan 8.290 nan 0.000 0.474 187 E N 0.228 120.331 120.200 -0.161 0.000 2.356 187 E HA 0.453 4.803 4.350 -0.000 0.000 0.275 187 E C -0.008 176.809 176.600 0.362 0.000 0.904 187 E CA -0.275 56.207 56.400 0.135 0.000 0.757 187 E CB 1.028 30.768 29.700 0.066 0.000 1.232 187 E HN 0.859 nan 8.360 nan 0.000 0.442 188 N N 0.738 119.574 118.700 0.226 0.000 2.753 188 N HA -0.295 4.445 4.740 -0.000 0.000 0.251 188 N C 0.893 176.571 175.510 0.279 0.000 1.097 188 N CA 0.875 54.038 53.050 0.189 0.000 0.786 188 N CB -1.020 37.510 38.487 0.072 0.000 1.137 188 N HN 0.650 nan 8.380 nan 0.000 0.566 189 A N -0.289 122.782 122.820 0.419 0.000 1.933 189 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 189 A C 1.754 179.508 177.584 0.283 0.000 1.175 189 A CA 1.720 54.015 52.037 0.430 0.000 0.628 189 A CB -0.531 18.764 19.000 0.492 0.000 0.814 189 A HN 0.607 nan 8.150 nan 0.000 0.444 190 Y N 0.169 120.578 120.300 0.181 0.000 2.176 190 Y HA 0.102 4.652 4.550 -0.000 0.000 0.291 190 Y C 2.534 178.550 175.900 0.193 0.000 1.122 190 Y CA 1.377 59.571 58.100 0.157 0.000 1.128 190 Y CB -0.677 37.877 38.460 0.157 0.000 1.005 190 Y HN 0.256 nan 8.280 nan 0.000 0.509 191 G N 0.721 109.793 108.800 0.454 0.000 2.475 191 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 191 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 191 G C 1.450 176.474 174.900 0.207 0.000 1.125 191 G CA 1.170 46.522 45.100 0.420 0.000 0.755 191 G HN 0.349 nan 8.290 nan 0.000 0.565 192 L N -0.065 121.228 121.223 0.116 0.000 2.095 192 L HA 0.235 4.575 4.340 -0.000 0.000 0.204 192 L C 2.850 179.758 176.870 0.063 0.000 1.080 192 L CA 1.016 55.913 54.840 0.095 0.000 0.759 192 L CB -0.962 41.188 42.059 0.153 0.000 0.914 192 L HN 0.238 nan 8.230 nan 0.000 0.439 193 L N -1.350 119.866 121.223 -0.010 0.000 2.341 193 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 193 L C 2.634 179.386 176.870 -0.196 0.000 1.115 193 L CA 0.582 55.354 54.840 -0.114 0.000 0.820 193 L CB -0.409 41.563 42.059 -0.144 0.000 0.944 193 L HN 0.276 nan 8.230 nan 0.000 0.452 194 S N 1.651 117.182 115.700 -0.282 0.000 2.393 194 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 194 S C -1.107 173.392 174.600 -0.168 0.000 1.061 194 S CA 1.442 59.408 58.200 -0.389 0.000 1.129 194 S CB -1.203 61.858 63.200 -0.233 0.000 1.011 194 S HN 0.196 nan 8.310 nan 0.000 0.436 195 P HA 0.351 nan 4.420 nan 0.000 0.218 195 P C -0.506 176.820 177.300 0.045 0.000 1.793 195 P CA 0.149 63.263 63.100 0.024 0.000 0.941 195 P CB 0.075 31.837 31.700 0.104 0.000 1.919 196 E N -0.851 119.352 120.200 0.006 0.000 2.801 196 E HA 0.204 4.554 4.350 -0.000 0.000 0.212 196 E C 0.813 177.460 176.600 0.079 0.000 0.963 196 E CA -0.224 56.224 56.400 0.081 0.000 1.247 196 E CB 0.726 30.447 29.700 0.034 0.000 1.076 196 E HN 0.209 nan 8.360 nan 0.000 0.504 197 A N 0.851 123.682 122.820 0.017 0.000 2.238 197 A HA 0.546 4.866 4.320 -0.000 0.000 0.276 197 A C 1.083 178.725 177.584 0.095 0.000 1.464 197 A CA 0.698 52.750 52.037 0.025 0.000 0.835 197 A CB -0.750 18.247 19.000 -0.004 0.000 1.277 197 A HN 0.286 nan 8.150 nan 0.000 0.534 198 G N -3.278 105.569 108.800 0.078 0.000 2.894 198 G HA2 0.077 4.037 3.960 -0.000 0.000 0.247 198 G HA3 0.077 4.037 3.960 -0.000 0.000 0.247 198 G C -0.069 174.943 174.900 0.186 0.000 1.442 198 G CA -0.324 44.832 45.100 0.093 0.000 0.897 198 G HN 1.586 nan 8.290 nan 0.000 0.550 199 V N 1.045 121.074 119.914 0.192 0.000 3.214 199 V HA 0.536 4.656 4.120 -0.000 0.000 0.306 199 V C 0.626 176.915 176.094 0.325 0.000 1.078 199 V CA -0.139 62.362 62.300 0.334 0.000 1.077 199 V CB 1.452 33.490 31.823 0.357 0.000 1.121 199 V HN 0.794 nan 8.190 nan 0.000 0.468 200 H N 1.490 120.782 119.070 0.370 0.000 2.782 200 H HA 0.412 4.968 4.556 -0.000 0.000 0.347 200 H C -0.517 175.126 175.328 0.525 0.000 1.038 200 H CA -0.717 55.621 56.048 0.483 0.000 1.255 200 H CB 2.017 31.980 29.762 0.335 0.000 1.623 200 H HN 0.505 nan 8.280 nan 0.000 0.525 201 R N 3.020 123.736 120.500 0.360 0.000 2.410 201 R HA 0.312 4.652 4.340 -0.000 0.000 0.288 201 R C -1.114 174.956 176.300 -0.384 0.000 1.051 201 R CA -0.617 55.367 56.100 -0.194 0.000 1.021 201 R CB 0.757 30.992 30.300 -0.110 0.000 1.032 201 R HN 0.345 nan 8.270 nan 0.000 0.481 202 L N 5.925 126.635 121.223 -0.854 0.000 2.446 202 L HA 0.406 4.746 4.340 -0.000 0.000 0.268 202 L C -1.593 174.901 176.870 -0.625 0.000 0.975 202 L CA -0.600 53.593 54.840 -1.079 0.000 0.848 202 L CB 1.790 42.424 42.059 -2.376 0.000 1.225 202 L HN 0.436 nan 8.230 nan 0.000 0.410 203 V N 6.192 125.869 119.914 -0.395 0.000 2.630 203 V HA 0.793 4.913 4.120 -0.000 0.000 0.305 203 V C -0.090 175.894 176.094 -0.183 0.000 1.046 203 V CA -0.564 61.599 62.300 -0.229 0.000 0.934 203 V CB 2.039 33.783 31.823 -0.132 0.000 1.003 203 V HN 0.949 nan 8.190 nan 0.000 0.451 204 R N 3.246 123.681 120.500 -0.109 0.000 3.139 204 R HA 0.340 4.680 4.340 -0.000 0.000 0.287 204 R C -3.406 172.884 176.300 -0.016 0.000 0.978 204 R CA -1.369 54.691 56.100 -0.066 0.000 0.837 204 R CB 1.073 31.320 30.300 -0.088 0.000 1.330 204 R HN 0.402 nan 8.270 nan 0.000 0.527 205 P HA -0.012 nan 4.420 nan 0.000 0.271 205 P C -0.451 176.881 177.300 0.053 0.000 1.220 205 P CA 0.084 63.200 63.100 0.027 0.000 0.768 205 P CB 1.371 33.076 31.700 0.008 0.000 0.848 206 S N 4.737 120.516 115.700 0.132 0.000 2.481 206 S HA 0.197 4.667 4.470 -0.000 0.000 0.276 206 S C -1.159 173.475 174.600 0.056 0.000 1.247 206 S CA -1.495 56.793 58.200 0.147 0.000 1.053 206 S CB -0.069 63.249 63.200 0.197 0.000 0.925 206 S HN 0.306 nan 8.310 nan 0.000 0.491 207 P HA 0.015 nan 4.420 nan 0.000 0.239 207 P C 0.217 177.201 177.300 -0.527 0.000 1.184 207 P CA 0.748 63.642 63.100 -0.345 0.000 0.760 207 P CB -0.145 31.237 31.700 -0.531 0.000 0.884 208 F N -0.895 119.046 119.950 -0.016 0.000 2.712 208 F HA 0.230 4.757 4.527 -0.000 0.000 0.297 208 F C 1.051 176.835 175.800 -0.026 0.000 1.114 208 F CA -0.514 57.470 58.000 -0.026 0.000 1.305 208 F CB -0.401 38.573 39.000 -0.043 0.000 1.086 208 F HN -0.185 nan 8.300 nan 0.000 0.599 209 D N 0.967 121.452 120.400 0.141 0.000 2.390 209 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 209 D C 1.164 177.504 176.300 0.068 0.000 1.144 209 D CA 0.290 54.349 54.000 0.098 0.000 0.880 209 D CB 1.665 42.556 40.800 0.152 0.000 1.182 209 D HN 0.156 nan 8.370 nan 0.000 0.451 210 A N 2.777 125.631 122.820 0.057 0.000 2.119 210 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 210 A C 1.908 179.513 177.584 0.036 0.000 1.153 210 A CA 0.964 53.023 52.037 0.038 0.000 0.692 210 A CB 0.064 19.084 19.000 0.032 0.000 0.799 210 A HN 0.497 nan 8.150 nan 0.000 0.458 211 S N -2.210 113.521 115.700 0.051 0.000 2.497 211 S HA 0.372 4.842 4.470 -0.000 0.000 0.221 211 S C 1.511 176.136 174.600 0.042 0.000 1.037 211 S CA 0.665 58.891 58.200 0.043 0.000 0.920 211 S CB 0.357 63.587 63.200 0.049 0.000 0.800 211 S HN 1.542 nan 8.310 nan 0.000 0.505 212 G N 3.058 111.897 108.800 0.065 0.000 2.159 212 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.256 212 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.256 212 G C 0.165 175.098 174.900 0.056 0.000 0.977 212 G CA 0.175 45.309 45.100 0.057 0.000 0.652 212 G HN 0.635 nan 8.290 nan 0.000 0.531 213 R N -0.008 120.522 120.500 0.049 0.000 2.827 213 R HA 0.425 4.765 4.340 -0.000 0.000 0.269 213 R C 0.353 176.598 176.300 -0.092 0.000 1.048 213 R CA -0.294 55.780 56.100 -0.044 0.000 1.173 213 R CB 0.592 30.825 30.300 -0.113 0.000 1.070 213 R HN 0.303 nan 8.270 nan 0.000 0.498 214 R N 1.012 121.424 120.500 -0.145 0.000 2.522 214 R HA 0.071 4.411 4.340 -0.000 0.000 0.284 214 R C -0.351 175.780 176.300 -0.283 0.000 1.032 214 R CA 0.417 56.438 56.100 -0.130 0.000 1.049 214 R CB 0.287 30.536 30.300 -0.085 0.000 0.956 214 R HN 0.519 nan 8.270 nan 0.000 0.422 215 H N 1.071 120.121 119.070 -0.033 0.000 2.934 215 H HA 0.158 4.714 4.556 -0.000 0.000 0.340 215 H C -0.592 174.685 175.328 -0.086 0.000 1.008 215 H CA -0.506 55.516 56.048 -0.043 0.000 1.317 215 H CB 2.032 31.776 29.762 -0.031 0.000 1.670 215 H HN 0.530 nan 8.280 nan 0.000 0.516 216 T N 2.621 117.204 114.554 0.049 0.000 2.907 216 T HA 0.398 4.748 4.350 -0.000 0.000 0.298 216 T C 0.357 175.017 174.700 -0.067 0.000 1.017 216 T CA -0.475 61.589 62.100 -0.060 0.000 1.118 216 T CB 0.712 69.620 68.868 0.066 0.000 0.948 216 T HN 0.629 nan 8.240 nan 0.000 0.531 217 S N 1.116 116.635 115.700 -0.302 0.000 2.556 217 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 217 S C -1.581 172.875 174.600 -0.240 0.000 1.135 217 S CA -1.042 57.102 58.200 -0.093 0.000 0.858 217 S CB 1.147 64.304 63.200 -0.070 0.000 1.114 217 S HN 0.442 nan 8.310 nan 0.000 0.468 218 F N 0.436 120.507 119.950 0.201 0.000 2.557 218 F HA 0.814 5.341 4.527 -0.000 0.000 0.316 218 F C 0.284 176.284 175.800 0.333 0.000 1.141 218 F CA -0.608 57.596 58.000 0.340 0.000 0.922 218 F CB 2.101 41.284 39.000 0.305 0.000 1.194 218 F HN 1.023 nan 8.300 nan 0.000 0.443 219 A N 1.385 124.515 122.820 0.517 0.000 2.354 219 A HA 0.911 5.231 4.320 -0.000 0.000 0.321 219 A C -0.183 177.516 177.584 0.192 0.000 1.125 219 A CA -0.548 51.624 52.037 0.225 0.000 0.799 219 A CB 1.176 20.142 19.000 -0.056 0.000 1.293 219 A HN 0.937 nan 8.150 nan 0.000 0.452 220 G N -0.695 108.168 108.800 0.104 0.000 2.410 220 G HA2 0.582 4.542 3.960 -0.000 0.000 0.330 220 G HA3 0.582 4.542 3.960 -0.000 0.000 0.330 220 G C -1.195 173.704 174.900 -0.003 0.000 1.142 220 G CA -0.447 44.713 45.100 0.100 0.000 0.902 220 G HN 0.961 nan 8.290 nan 0.000 0.491 221 V N 0.395 120.320 119.914 0.018 0.000 2.888 221 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 221 V C -0.525 175.535 176.094 -0.056 0.000 1.114 221 V CA -0.707 61.541 62.300 -0.087 0.000 0.940 221 V CB 2.152 33.874 31.823 -0.168 0.000 1.021 221 V HN 0.936 nan 8.190 nan 0.000 0.426 222 E N 1.744 121.880 120.200 -0.106 0.000 2.433 222 E HA 0.850 5.200 4.350 -0.000 0.000 0.278 222 E C -2.216 174.320 176.600 -0.106 0.000 0.976 222 E CA -0.469 55.889 56.400 -0.070 0.000 0.793 222 E CB 2.852 32.541 29.700 -0.020 0.000 1.311 222 E HN 0.404 nan 8.360 nan 0.000 0.460 223 V N 2.965 122.835 119.914 -0.074 0.000 2.969 223 V HA 0.633 4.753 4.120 -0.000 0.000 0.304 223 V C -0.910 175.254 176.094 0.116 0.000 1.192 223 V CA -0.695 61.554 62.300 -0.085 0.000 0.962 223 V CB 2.100 33.752 31.823 -0.286 0.000 1.045 223 V HN 0.702 nan 8.190 nan 0.000 0.428 224 I N 5.013 125.742 120.570 0.265 0.000 2.828 224 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 224 I C -2.370 173.926 176.117 0.298 0.000 1.459 224 I CA -1.587 59.958 61.300 0.409 0.000 1.015 224 I CB 3.128 41.224 38.000 0.161 0.000 1.345 224 I HN 0.503 nan 8.210 nan 0.000 0.449 225 P HA 0.089 nan 4.420 nan 0.000 0.262 225 P C -1.271 176.001 177.300 -0.046 0.000 1.339 225 P CA 0.718 63.792 63.100 -0.043 0.000 0.706 225 P CB 0.152 31.659 31.700 -0.321 0.000 1.424 226 E N -2.309 117.815 120.200 -0.128 0.000 2.393 226 E HA 0.482 4.832 4.350 -0.000 0.000 0.282 226 E C -1.155 175.371 176.600 -0.123 0.000 1.096 226 E CA -0.881 55.466 56.400 -0.089 0.000 0.866 226 E CB 1.211 30.889 29.700 -0.037 0.000 1.232 226 E HN 0.192 nan 8.360 nan 0.000 0.431 227 V N -2.026 117.836 119.914 -0.086 0.000 3.076 227 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 227 V C -0.949 175.119 176.094 -0.043 0.000 1.461 227 V CA -0.429 61.822 62.300 -0.082 0.000 1.029 227 V CB 1.160 32.919 31.823 -0.105 0.000 1.061 227 V HN 0.976 nan 8.190 nan 0.000 0.474 228 D N -0.089 120.291 120.400 -0.034 0.000 2.494 228 D HA 0.733 5.373 4.640 -0.000 0.000 0.256 228 D C -0.283 176.013 176.300 -0.006 0.000 1.197 228 D CA -0.037 53.954 54.000 -0.015 0.000 1.096 228 D CB 1.417 42.210 40.800 -0.011 0.000 1.191 228 D HN 0.761 nan 8.370 nan 0.000 0.608 229 E N -2.095 118.108 120.200 0.004 0.000 2.460 229 E HA 0.333 4.683 4.350 -0.000 0.000 0.277 229 E C -0.722 175.890 176.600 0.020 0.000 1.010 229 E CA -0.471 55.939 56.400 0.017 0.000 0.838 229 E CB 1.320 31.041 29.700 0.034 0.000 1.448 229 E HN 0.448 nan 8.360 nan 0.000 0.462 230 E N 0.552 120.772 120.200 0.032 0.000 2.673 230 E HA 0.040 4.390 4.350 -0.000 0.000 0.215 230 E C 1.221 177.848 176.600 0.044 0.000 0.935 230 E CA 0.998 57.416 56.400 0.030 0.000 1.341 230 E CB -0.498 29.213 29.700 0.018 0.000 1.277 230 E HN 0.325 nan 8.360 nan 0.000 0.667 231 V N 1.550 121.507 119.914 0.071 0.000 2.232 231 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 231 V C 2.179 178.306 176.094 0.054 0.000 1.048 231 V CA 2.307 64.664 62.300 0.095 0.000 1.029 231 V CB -1.179 30.714 31.823 0.116 0.000 0.658 231 V HN 0.085 nan 8.190 nan 0.000 0.464 232 E N 0.394 120.615 120.200 0.034 0.000 2.204 232 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 232 E C 2.346 178.961 176.600 0.025 0.000 0.989 232 E CA 1.383 57.795 56.400 0.021 0.000 0.824 232 E CB -0.595 29.111 29.700 0.010 0.000 0.756 232 E HN 0.642 nan 8.360 nan 0.000 0.477 233 V N 1.146 121.077 119.914 0.029 0.000 2.527 233 V HA -0.257 3.863 4.120 -0.000 0.000 0.255 233 V C 2.442 178.562 176.094 0.043 0.000 1.081 233 V CA 1.499 63.818 62.300 0.031 0.000 1.092 233 V CB -0.761 31.080 31.823 0.030 0.000 0.673 233 V HN 0.092 nan 8.190 nan 0.000 0.470 234 V N -0.719 119.225 119.914 0.050 0.000 2.591 234 V HA -0.092 4.028 4.120 -0.000 0.000 0.249 234 V C 2.068 178.216 176.094 0.089 0.000 1.053 234 V CA 1.113 63.462 62.300 0.082 0.000 1.068 234 V CB -0.507 31.351 31.823 0.058 0.000 0.689 234 V HN 0.466 nan 8.190 nan 0.000 0.462 235 L N 0.032 121.285 121.223 0.049 0.000 2.642 235 L HA -0.059 4.281 4.340 -0.000 0.000 0.236 235 L C 1.124 178.024 176.870 0.050 0.000 1.169 235 L CA 0.540 55.407 54.840 0.046 0.000 0.851 235 L CB -0.656 41.416 42.059 0.022 0.000 0.968 235 L HN 0.242 nan 8.230 nan 0.000 0.453 236 K N 0.902 121.332 120.400 0.051 0.000 2.453 236 K HA -0.033 4.287 4.320 -0.000 0.000 0.280 236 K C -1.343 175.282 176.600 0.041 0.000 1.045 236 K CA -1.018 55.293 56.287 0.039 0.000 1.059 236 K CB 0.942 33.463 32.500 0.035 0.000 0.901 236 K HN -0.191 nan 8.250 nan 0.000 0.475 237 P HA -0.283 nan 4.420 nan 0.000 0.214 237 P C 0.307 177.619 177.300 0.019 0.000 1.172 237 P CA 1.718 64.833 63.100 0.025 0.000 0.925 237 P CB 0.100 31.810 31.700 0.016 0.000 0.793 238 E N -0.059 120.148 120.200 0.012 0.000 2.394 238 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 238 E C 1.550 178.145 176.600 -0.009 0.000 1.029 238 E CA 1.415 57.816 56.400 0.002 0.000 0.855 238 E CB -1.162 28.538 29.700 0.001 0.000 0.770 238 E HN 0.484 nan 8.360 nan 0.000 0.527 239 E N 0.570 120.768 120.200 -0.003 0.000 2.086 239 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 239 E C 1.039 177.597 176.600 -0.070 0.000 0.975 239 E CA 0.514 56.889 56.400 -0.041 0.000 0.813 239 E CB -0.091 29.603 29.700 -0.010 0.000 0.768 239 E HN 0.412 nan 8.360 nan 0.000 0.457 240 L N -1.077 120.148 121.223 0.003 0.000 2.400 240 L HA 0.568 4.908 4.340 -0.000 0.000 0.264 240 L C -0.028 176.848 176.870 0.010 0.000 1.061 240 L CA -1.086 53.767 54.840 0.020 0.000 0.799 240 L CB 1.129 43.252 42.059 0.105 0.000 1.240 240 L HN -0.195 nan 8.230 nan 0.000 0.461 241 R N 1.667 122.175 120.500 0.014 0.000 2.538 241 R HA 0.612 4.952 4.340 -0.000 0.000 0.292 241 R C -1.799 174.510 176.300 0.015 0.000 1.008 241 R CA -0.565 55.540 56.100 0.008 0.000 0.896 241 R CB 1.662 31.961 30.300 -0.002 0.000 1.187 241 R HN 0.831 nan 8.270 nan 0.000 0.440 242 I N 3.846 124.424 120.570 0.013 0.000 2.362 242 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 242 I C -0.510 175.612 176.117 0.009 0.000 0.994 242 I CA -0.778 60.530 61.300 0.013 0.000 1.158 242 I CB 1.811 39.819 38.000 0.014 0.000 1.315 242 I HN 0.426 nan 8.210 nan 0.000 0.451 243 D N 5.623 126.028 120.400 0.009 0.000 2.185 243 D HA 0.512 5.152 4.640 -0.000 0.000 0.247 243 D C -0.351 175.952 176.300 0.006 0.000 1.027 243 D CA -0.179 53.825 54.000 0.007 0.000 0.861 243 D CB 2.877 43.681 40.800 0.006 0.000 1.202 243 D HN 0.070 nan 8.370 nan 0.000 0.453 244 V N 2.188 122.105 119.914 0.005 0.000 2.994 244 V HA 0.761 4.881 4.120 -0.000 0.000 0.318 244 V C 0.293 176.389 176.094 0.004 0.000 1.085 244 V CA -0.716 61.587 62.300 0.004 0.000 0.998 244 V CB 1.652 33.477 31.823 0.004 0.000 1.063 244 V HN 0.647 nan 8.190 nan 0.000 0.447 245 M N -0.121 119.481 119.600 0.003 0.000 2.958 245 M HA 0.584 5.064 4.480 -0.000 0.000 0.265 245 M C -1.283 175.018 176.300 0.002 0.000 0.976 245 M CA -0.995 54.307 55.300 0.003 0.000 0.792 245 M CB 1.481 34.083 32.600 0.003 0.000 1.668 245 M HN 0.310 nan 8.290 nan 0.000 0.559 246 R N 1.545 122.046 120.500 0.002 0.000 2.698 246 R HA 0.630 4.970 4.340 -0.000 0.000 0.266 246 R C 0.454 176.755 176.300 0.002 0.000 1.026 246 R CA 0.981 57.082 56.100 0.002 0.000 1.102 246 R CB 0.331 30.631 30.300 0.001 0.000 0.978 246 R HN 0.797 nan 8.270 nan 0.000 0.436 247 A N 1.514 124.335 122.820 0.002 0.000 2.267 247 A HA 0.484 4.804 4.320 -0.000 0.000 0.276 247 A C -0.310 177.275 177.584 0.002 0.000 1.336 247 A CA 0.005 52.043 52.037 0.002 0.000 0.815 247 A CB 0.314 19.315 19.000 0.001 0.000 1.256 247 A HN 0.616 nan 8.150 nan 0.000 0.512 248 S N -2.512 113.189 115.700 0.002 0.000 2.599 248 S HA 0.720 5.190 4.470 -0.000 0.000 0.287 248 S C 0.350 174.951 174.600 0.001 0.000 1.105 248 S CA 0.094 58.295 58.200 0.001 0.000 0.899 248 S CB 1.458 64.659 63.200 0.002 0.000 1.100 248 S HN 2.383 nan 8.310 nan 0.000 0.482 249 G N 2.576 111.377 108.800 0.001 0.000 2.525 249 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.248 249 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.248 249 G C -2.768 172.133 174.900 0.001 0.000 1.238 249 G CA -0.529 44.572 45.100 0.001 0.000 0.926 249 G HN 0.664 nan 8.290 nan 0.000 0.574 250 P HA 0.439 nan 4.420 nan 0.000 0.269 250 P C 0.699 177.999 177.300 0.000 0.000 1.215 250 P CA 1.391 64.491 63.100 0.000 0.000 0.780 250 P CB 0.902 32.602 31.700 0.000 0.000 0.898 251 G N -0.781 108.019 108.800 0.000 0.000 3.743 251 G HA2 0.281 4.241 3.960 -0.000 0.000 0.220 251 G HA3 0.281 4.241 3.960 -0.000 0.000 0.220 251 G C 0.530 175.430 174.900 0.000 0.000 0.914 251 G CA 0.784 45.884 45.100 0.000 0.000 0.851 251 G HN 0.910 nan 8.290 nan 0.000 0.573 252 G N 0.606 109.406 108.800 0.000 0.000 2.566 252 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.280 252 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.280 252 G C 0.855 175.755 174.900 0.000 0.000 1.225 252 G CA 1.267 46.367 45.100 0.000 0.000 0.966 252 G HN 1.018 nan 8.290 nan 0.000 0.560 253 Q N 0.427 120.227 119.800 0.000 0.000 2.234 253 Q HA -0.002 4.338 4.340 -0.000 0.000 0.206 253 Q C 2.758 178.759 176.000 0.000 0.000 0.980 253 Q CA 2.451 58.254 55.803 0.000 0.000 0.869 253 Q CB -0.856 27.882 28.738 0.000 0.000 0.912 253 Q HN 0.952 nan 8.270 nan 0.000 0.436 254 G N -0.029 108.771 108.800 0.000 0.000 2.480 254 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 254 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 254 G C 1.356 176.256 174.900 0.000 0.000 1.200 254 G CA 0.815 45.915 45.100 0.000 0.000 0.782 254 G HN 0.340 nan 8.290 nan 0.000 0.554 255 V N 1.228 121.143 119.914 0.000 0.000 2.469 255 V HA -0.187 3.933 4.120 -0.000 0.000 0.251 255 V C 2.586 178.681 176.094 0.001 0.000 1.064 255 V CA 2.351 64.651 62.300 0.001 0.000 1.066 255 V CB -0.511 31.313 31.823 0.001 0.000 0.667 255 V HN 0.321 nan 8.190 nan 0.000 0.461 256 N N 0.780 119.481 118.700 0.001 0.000 2.022 256 N HA -0.110 4.630 4.740 -0.000 0.000 0.194 256 N C 1.770 177.281 175.510 0.001 0.000 1.057 256 N CA 2.338 55.388 53.050 0.001 0.000 0.849 256 N CB -0.965 37.522 38.487 0.001 0.000 1.044 256 N HN 0.673 nan 8.380 nan 0.000 0.424 257 T N -2.915 111.639 114.554 0.001 0.000 3.235 257 T HA 0.219 4.569 4.350 -0.000 0.000 0.251 257 T C 0.136 174.837 174.700 0.001 0.000 1.060 257 T CA -0.167 61.933 62.100 0.001 0.000 0.949 257 T CB -0.309 68.559 68.868 0.000 0.000 1.020 257 T HN -0.122 nan 8.240 nan 0.000 0.564 258 T N 3.842 118.396 114.554 0.001 0.000 2.864 258 T HA 0.381 4.731 4.350 -0.000 0.000 0.299 258 T C -1.237 173.463 174.700 0.001 0.000 1.011 258 T CA -0.894 61.207 62.100 0.001 0.000 0.975 258 T CB 1.149 70.017 68.868 0.001 0.000 0.962 258 T HN 0.494 nan 8.240 nan 0.000 0.448 259 D N 1.681 122.081 120.400 0.001 0.000 2.316 259 D HA 0.385 5.025 4.640 -0.000 0.000 0.245 259 D C 0.393 176.694 176.300 0.002 0.000 1.171 259 D CA -0.713 53.288 54.000 0.002 0.000 0.856 259 D CB 1.073 41.874 40.800 0.002 0.000 1.090 259 D HN 0.255 nan 8.370 nan 0.000 0.476 260 S N 0.465 116.166 115.700 0.002 0.000 2.817 260 S HA 0.387 4.857 4.470 -0.000 0.000 0.262 260 S C 0.567 175.169 174.600 0.002 0.000 1.051 260 S CA -0.391 57.810 58.200 0.002 0.000 1.185 260 S CB 0.619 63.820 63.200 0.001 0.000 1.152 260 S HN 0.755 nan 8.310 nan 0.000 0.653 261 A N 1.864 124.685 122.820 0.003 0.000 2.440 261 A HA 0.647 4.967 4.320 -0.000 0.000 0.251 261 A C -0.128 177.458 177.584 0.004 0.000 1.089 261 A CA -0.013 52.026 52.037 0.003 0.000 0.779 261 A CB 0.298 19.300 19.000 0.003 0.000 1.022 261 A HN 0.239 nan 8.150 nan 0.000 0.492 262 V N 2.906 122.823 119.914 0.005 0.000 2.789 262 V HA 0.693 4.813 4.120 -0.000 0.000 0.311 262 V C -0.038 176.061 176.094 0.008 0.000 1.073 262 V CA -0.780 61.524 62.300 0.006 0.000 0.921 262 V CB 1.949 33.776 31.823 0.006 0.000 1.009 262 V HN 0.974 nan 8.190 nan 0.000 0.426 263 R N 3.057 123.563 120.500 0.010 0.000 2.518 263 R HA 0.581 4.921 4.340 -0.000 0.000 0.296 263 R C -1.540 174.771 176.300 0.018 0.000 1.080 263 R CA -0.387 55.721 56.100 0.013 0.000 0.922 263 R CB 1.964 32.271 30.300 0.012 0.000 1.184 263 R HN 0.694 nan 8.270 nan 0.000 0.445 264 V N 2.626 122.553 119.914 0.023 0.000 2.348 264 V HA 0.446 4.566 4.120 -0.000 0.000 0.270 264 V C 0.131 176.252 176.094 0.045 0.000 1.037 264 V CA -0.777 61.542 62.300 0.032 0.000 0.872 264 V CB 1.110 32.954 31.823 0.035 0.000 1.002 264 V HN 0.425 nan 8.190 nan 0.000 0.464 265 V N 5.642 125.582 119.914 0.044 0.000 2.439 265 V HA 0.408 4.528 4.120 -0.000 0.000 0.282 265 V C 0.140 176.285 176.094 0.085 0.000 1.039 265 V CA -0.439 61.894 62.300 0.055 0.000 0.913 265 V CB 1.175 33.015 31.823 0.028 0.000 0.983 265 V HN 1.089 nan 8.190 nan 0.000 0.460 266 H N 7.073 126.147 119.070 0.007 0.000 2.914 266 H HA 0.257 4.813 4.556 -0.000 0.000 0.264 266 H C 0.839 176.171 175.328 0.006 0.000 1.433 266 H CA -0.241 55.811 56.048 0.007 0.000 1.342 266 H CB 0.886 30.654 29.762 0.010 0.000 1.582 266 H HN 0.835 nan 8.280 nan 0.000 0.525 267 L N 4.952 126.035 121.223 -0.233 0.000 2.051 267 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 267 L C -0.518 176.202 176.870 -0.250 0.000 1.076 267 L CA 1.160 55.885 54.840 -0.190 0.000 0.758 267 L CB -1.619 40.359 42.059 -0.135 0.000 0.890 267 L HN 0.495 nan 8.230 nan 0.000 0.433 268 P HA -0.145 nan 4.420 nan 0.000 0.219 268 P C 1.324 178.556 177.300 -0.113 0.000 1.146 268 P CA 1.825 64.749 63.100 -0.295 0.000 0.808 268 P CB -0.056 31.422 31.700 -0.370 0.000 0.779 269 T N -7.678 106.850 114.554 -0.042 0.000 3.004 269 T HA 0.422 4.772 4.350 -0.000 0.000 0.266 269 T C 1.610 176.354 174.700 0.072 0.000 0.986 269 T CA 0.518 62.681 62.100 0.105 0.000 0.902 269 T CB -0.077 68.942 68.868 0.252 0.000 1.118 269 T HN 0.171 nan 8.240 nan 0.000 0.522 270 G N 1.919 110.742 108.800 0.037 0.000 2.328 270 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 270 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 270 G C 0.188 175.124 174.900 0.060 0.000 1.014 270 G CA 0.231 45.349 45.100 0.031 0.000 0.620 270 G HN 0.804 nan 8.290 nan 0.000 0.530 271 I N 2.068 122.697 120.570 0.098 0.000 2.775 271 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 271 I C 0.706 176.872 176.117 0.083 0.000 1.203 271 I CA 1.477 62.825 61.300 0.079 0.000 1.433 271 I CB 0.858 38.900 38.000 0.070 0.000 1.354 271 I HN 0.323 nan 8.210 nan 0.000 0.579 272 T N 6.390 120.975 114.554 0.051 0.000 2.900 272 T HA 0.642 4.992 4.350 -0.000 0.000 0.303 272 T C -1.025 173.693 174.700 0.030 0.000 1.142 272 T CA -0.467 61.660 62.100 0.045 0.000 1.007 272 T CB 1.482 70.371 68.868 0.036 0.000 1.156 272 T HN 0.591 nan 8.240 nan 0.000 0.490 273 V N 0.589 120.519 119.914 0.027 0.000 2.876 273 V HA 0.940 5.060 4.120 -0.000 0.000 0.312 273 V C -0.570 175.534 176.094 0.016 0.000 1.085 273 V CA -0.477 61.834 62.300 0.018 0.000 0.945 273 V CB 1.656 33.488 31.823 0.014 0.000 1.017 273 V HN 1.044 nan 8.190 nan 0.000 0.428 274 T N 3.110 117.671 114.554 0.012 0.000 2.893 274 T HA 0.688 5.038 4.350 -0.000 0.000 0.293 274 T C -1.281 173.423 174.700 0.007 0.000 1.027 274 T CA -0.250 61.856 62.100 0.010 0.000 0.988 274 T CB 1.287 70.161 68.868 0.009 0.000 1.043 274 T HN 1.282 nan 8.240 nan 0.000 0.461 275 C N 4.114 123.418 119.300 0.006 0.000 2.782 275 C HA 0.705 5.165 4.460 -0.000 0.000 0.328 275 C C -0.709 174.284 174.990 0.004 0.000 1.145 275 C CA -0.396 58.625 59.018 0.004 0.000 1.358 275 C CB 1.126 28.868 27.740 0.004 0.000 1.841 275 C HN 1.075 nan 8.230 nan 0.000 0.477 276 Q N 2.077 121.879 119.800 0.003 0.000 2.155 276 Q HA 0.167 4.507 4.340 -0.000 0.000 0.278 276 Q C 0.458 176.459 176.000 0.002 0.000 0.851 276 Q CA 0.260 56.064 55.803 0.002 0.000 1.052 276 Q CB -0.091 28.648 28.738 0.003 0.000 1.307 276 Q HN 0.772 nan 8.270 nan 0.000 0.403 277 T N -1.677 112.878 114.554 0.001 0.000 2.643 277 T HA -0.088 4.262 4.350 -0.000 0.000 0.256 277 T C 1.400 176.100 174.700 0.000 0.000 1.061 277 T CA 1.684 63.785 62.100 0.000 0.000 1.163 277 T CB -0.782 68.086 68.868 -0.000 0.000 0.865 277 T HN 0.507 nan 8.240 nan 0.000 0.407 278 T N -0.011 114.543 114.554 -0.000 0.000 2.698 278 T HA 0.281 4.631 4.350 -0.000 0.000 0.295 278 T C 1.065 175.765 174.700 0.000 0.000 1.007 278 T CA -0.735 61.365 62.100 -0.000 0.000 0.980 278 T CB 0.585 69.452 68.868 -0.001 0.000 1.036 278 T HN 0.366 nan 8.240 nan 0.000 0.526 279 R N -0.267 120.232 120.500 -0.000 0.000 2.280 279 R HA 0.205 4.545 4.340 -0.000 0.000 0.195 279 R C 0.922 177.222 176.300 0.000 0.000 0.935 279 R CA 0.002 56.102 56.100 0.000 0.000 1.033 279 R CB 0.171 30.471 30.300 -0.000 0.000 0.964 279 R HN 0.560 nan 8.270 nan 0.000 0.489 280 S N 1.138 116.838 115.700 0.000 0.000 2.438 280 S HA 0.034 4.504 4.470 -0.000 0.000 0.293 280 S C 0.970 175.570 174.600 0.001 0.000 1.141 280 S CA -0.613 57.587 58.200 0.000 0.000 1.080 280 S CB 1.805 65.005 63.200 -0.000 0.000 0.978 280 S HN 0.267 nan 8.310 nan 0.000 0.479 281 Q N 4.198 123.998 119.800 0.001 0.000 2.135 281 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 281 Q C 1.337 177.338 176.000 0.002 0.000 0.981 281 Q CA 1.969 57.773 55.803 0.002 0.000 0.856 281 Q CB -0.171 28.568 28.738 0.002 0.000 0.902 281 Q HN 0.958 nan 8.270 nan 0.000 0.425 282 I N 0.332 120.903 120.570 0.001 0.000 2.315 282 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 282 I C 2.258 178.376 176.117 0.000 0.000 1.117 282 I CA 1.161 62.462 61.300 0.001 0.000 1.404 282 I CB -0.134 37.866 38.000 0.001 0.000 1.071 282 I HN 0.050 nan 8.210 nan 0.000 0.419 283 K N 0.433 120.833 120.400 -0.000 0.000 2.296 283 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 283 K C 1.745 178.345 176.600 -0.000 0.000 1.048 283 K CA 0.651 56.938 56.287 -0.001 0.000 0.966 283 K CB -0.008 32.491 32.500 -0.001 0.000 0.754 283 K HN 0.274 nan 8.250 nan 0.000 0.466 284 N N 0.975 119.675 118.700 0.001 0.000 2.251 284 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 284 N C 1.554 177.065 175.510 0.003 0.000 1.019 284 N CA 0.920 53.971 53.050 0.001 0.000 0.862 284 N CB 0.047 38.536 38.487 0.002 0.000 0.992 284 N HN 0.147 nan 8.380 nan 0.000 0.429 285 K N 1.637 122.039 120.400 0.003 0.000 2.057 285 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 285 K C 1.830 178.432 176.600 0.004 0.000 1.049 285 K CA 1.343 57.633 56.287 0.005 0.000 0.931 285 K CB -0.016 32.487 32.500 0.005 0.000 0.714 285 K HN 0.187 nan 8.250 nan 0.000 0.440 286 E N 0.635 120.836 120.200 0.001 0.000 2.085 286 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 286 E C 2.024 178.623 176.600 -0.002 0.000 0.994 286 E CA 1.299 57.698 56.400 -0.001 0.000 0.801 286 E CB -0.075 29.623 29.700 -0.002 0.000 0.743 286 E HN 0.392 nan 8.360 nan 0.000 0.453 287 L N 0.280 121.501 121.223 -0.002 0.000 2.023 287 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 287 L C 2.775 179.644 176.870 -0.002 0.000 1.073 287 L CA 0.891 55.729 54.840 -0.003 0.000 0.745 287 L CB -0.537 41.520 42.059 -0.002 0.000 0.900 287 L HN 0.228 nan 8.230 nan 0.000 0.435 288 A N 0.389 123.211 122.820 0.002 0.000 1.873 288 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 288 A C 2.254 179.841 177.584 0.005 0.000 1.193 288 A CA 1.765 53.804 52.037 0.005 0.000 0.629 288 A CB -0.957 18.049 19.000 0.009 0.000 0.826 288 A HN 0.359 nan 8.150 nan 0.000 0.447 289 L N -0.992 120.234 121.223 0.005 0.000 2.013 289 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 289 L C 2.427 179.294 176.870 -0.005 0.000 1.073 289 L CA 1.610 56.453 54.840 0.004 0.000 0.753 289 L CB -0.494 41.568 42.059 0.005 0.000 0.890 289 L HN 0.264 nan 8.230 nan 0.000 0.432 290 K N -0.019 120.376 120.400 -0.008 0.000 2.362 290 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 290 K C 1.818 178.407 176.600 -0.018 0.000 1.046 290 K CA 1.071 57.348 56.287 -0.017 0.000 0.952 290 K CB -0.076 32.414 32.500 -0.018 0.000 0.753 290 K HN 0.423 nan 8.250 nan 0.000 0.466 291 I N -0.357 120.207 120.570 -0.010 0.000 2.927 291 I HA -0.110 4.060 4.170 -0.000 0.000 0.268 291 I C 2.001 178.115 176.117 -0.004 0.000 1.153 291 I CA 0.093 61.389 61.300 -0.007 0.000 1.459 291 I CB -0.114 37.885 38.000 -0.002 0.000 1.149 291 I HN -0.043 nan 8.210 nan 0.000 0.443 292 L N 1.840 123.059 121.223 -0.005 0.000 2.042 292 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 292 L C 2.460 179.311 176.870 -0.032 0.000 1.076 292 L CA 1.944 56.776 54.840 -0.014 0.000 0.749 292 L CB -0.695 41.362 42.059 -0.004 0.000 0.893 292 L HN 0.119 nan 8.230 nan 0.000 0.432 293 K N -0.236 120.149 120.400 -0.025 0.000 1.988 293 K HA -0.290 4.030 4.320 -0.000 0.000 0.221 293 K C 1.983 178.593 176.600 0.016 0.000 1.053 293 K CA 2.166 58.441 56.287 -0.021 0.000 0.959 293 K CB -0.588 31.895 32.500 -0.029 0.000 0.728 293 K HN 0.445 nan 8.250 nan 0.000 0.447 294 A N 1.326 124.152 122.820 0.010 0.000 1.948 294 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 294 A C 2.198 179.853 177.584 0.117 0.000 1.177 294 A CA 1.777 53.846 52.037 0.053 0.000 0.636 294 A CB -0.526 18.478 19.000 0.008 0.000 0.815 294 A HN 0.444 nan 8.150 nan 0.000 0.449 295 R N -1.528 119.002 120.500 0.050 0.000 2.066 295 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 295 R C 2.074 178.382 176.300 0.013 0.000 1.131 295 R CA 1.303 57.422 56.100 0.032 0.000 0.955 295 R CB -0.557 29.747 30.300 0.008 0.000 0.851 295 R HN 0.452 nan 8.270 nan 0.000 0.432 296 L N 0.508 121.717 121.223 -0.024 0.000 2.131 296 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 296 L C 2.038 178.894 176.870 -0.023 0.000 1.092 296 L CA 1.585 56.373 54.840 -0.088 0.000 0.759 296 L CB -0.675 41.245 42.059 -0.232 0.000 0.903 296 L HN 0.177 nan 8.230 nan 0.000 0.435 297 Y N -0.121 120.134 120.300 -0.076 0.000 2.242 297 Y HA -0.212 4.338 4.550 -0.000 0.000 0.291 297 Y C 2.476 178.354 175.900 -0.037 0.000 1.137 297 Y CA 1.927 59.996 58.100 -0.052 0.000 1.181 297 Y CB -0.050 38.385 38.460 -0.042 0.000 0.989 297 Y HN 0.301 nan 8.280 nan 0.000 0.527 298 E N 0.383 120.506 120.200 -0.128 0.000 2.072 298 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 298 E C 2.174 178.663 176.600 -0.185 0.000 0.985 298 E CA 1.086 57.360 56.400 -0.210 0.000 0.801 298 E CB -0.575 29.112 29.700 -0.021 0.000 0.750 298 E HN 0.460 nan 8.360 nan 0.000 0.452 299 L N 0.890 122.048 121.223 -0.110 0.000 1.990 299 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 299 L C 2.022 178.828 176.870 -0.106 0.000 1.072 299 L CA 2.129 56.920 54.840 -0.082 0.000 0.755 299 L CB -0.839 41.191 42.059 -0.048 0.000 0.889 299 L HN 0.199 nan 8.230 nan 0.000 0.432 300 E N -0.840 119.281 120.200 -0.132 0.000 2.204 300 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 300 E C 2.252 178.747 176.600 -0.176 0.000 0.989 300 E CA 0.620 56.947 56.400 -0.122 0.000 0.824 300 E CB 0.100 29.742 29.700 -0.096 0.000 0.756 300 E HN 0.214 nan 8.360 nan 0.000 0.477 301 R N 0.348 120.664 120.500 -0.307 0.000 2.075 301 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 301 R C 2.221 178.412 176.300 -0.182 0.000 1.126 301 R CA 1.071 56.975 56.100 -0.326 0.000 0.963 301 R CB -0.446 29.516 30.300 -0.564 0.000 0.858 301 R HN 0.143 nan 8.270 nan 0.000 0.435 302 K N 0.925 121.234 120.400 -0.151 0.000 2.057 302 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 302 K C 1.918 178.476 176.600 -0.070 0.000 1.049 302 K CA 1.140 57.372 56.287 -0.092 0.000 0.931 302 K CB 0.026 32.483 32.500 -0.072 0.000 0.714 302 K HN -0.151 nan 8.250 nan 0.000 0.440 303 K N 1.052 121.410 120.400 -0.070 0.000 2.103 303 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 303 K C 2.219 178.792 176.600 -0.045 0.000 1.048 303 K CA 1.194 57.452 56.287 -0.048 0.000 0.930 303 K CB -0.106 32.369 32.500 -0.042 0.000 0.716 303 K HN 0.047 nan 8.250 nan 0.000 0.444 304 R N 0.864 121.329 120.500 -0.059 0.000 2.082 304 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 304 R C 2.168 178.443 176.300 -0.040 0.000 1.136 304 R CA 1.856 57.925 56.100 -0.050 0.000 0.935 304 R CB -0.483 29.779 30.300 -0.063 0.000 0.842 304 R HN 0.374 nan 8.270 nan 0.000 0.430 305 E N -0.148 120.025 120.200 -0.046 0.000 2.268 305 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 305 E C 1.345 177.930 176.600 -0.025 0.000 0.995 305 E CA 0.914 57.294 56.400 -0.033 0.000 0.836 305 E CB 0.104 29.782 29.700 -0.037 0.000 0.763 305 E HN 0.214 nan 8.360 nan 0.000 0.491 306 E N 0.630 120.814 120.200 -0.028 0.000 2.285 306 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 306 E C 1.356 177.947 176.600 -0.015 0.000 0.997 306 E CA 0.979 57.367 56.400 -0.021 0.000 0.845 306 E CB 0.189 29.875 29.700 -0.023 0.000 0.782 306 E HN 0.343 nan 8.360 nan 0.000 0.491 307 E N -0.370 119.821 120.200 -0.016 0.000 2.158 307 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 307 E C 1.784 178.381 176.600 -0.006 0.000 0.982 307 E CA 0.513 56.907 56.400 -0.010 0.000 0.823 307 E CB 0.046 29.739 29.700 -0.012 0.000 0.766 307 E HN 0.268 nan 8.360 nan 0.000 0.468 308 L N 0.820 122.039 121.223 -0.007 0.000 2.395 308 L HA -0.062 4.278 4.340 -0.000 0.000 0.218 308 L C 1.899 178.771 176.870 0.003 0.000 1.130 308 L CA 0.517 55.357 54.840 -0.000 0.000 0.826 308 L CB 0.070 42.128 42.059 -0.002 0.000 0.941 308 L HN -0.007 nan 8.230 nan 0.000 0.451 309 K N -0.110 120.289 120.400 -0.002 0.000 2.305 309 K HA 0.087 4.407 4.320 -0.000 0.000 0.199 309 K C 1.795 178.396 176.600 0.001 0.000 1.047 309 K CA 0.950 57.237 56.287 -0.000 0.000 0.976 309 K CB 0.065 32.563 32.500 -0.005 0.000 0.765 309 K HN 0.184 nan 8.250 nan 0.000 0.474 310 A N 0.447 123.267 122.820 0.000 0.000 2.218 310 A HA 0.118 4.438 4.320 -0.000 0.000 0.209 310 A C 1.906 179.493 177.584 0.005 0.000 1.168 310 A CA 0.199 52.237 52.037 0.001 0.000 0.804 310 A CB -0.149 18.850 19.000 -0.001 0.000 0.834 310 A HN 0.154 nan 8.150 nan 0.000 0.482 311 L N -1.277 119.952 121.223 0.009 0.000 2.416 311 L HA 0.078 4.418 4.340 -0.000 0.000 0.216 311 L C 2.340 179.222 176.870 0.019 0.000 1.098 311 L CA 0.194 55.044 54.840 0.017 0.000 0.840 311 L CB -0.053 42.020 42.059 0.023 0.000 0.981 311 L HN 0.230 nan 8.230 nan 0.000 0.462 312 R N -0.258 120.251 120.500 0.015 0.000 2.148 312 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 312 R C 2.022 178.329 176.300 0.011 0.000 1.103 312 R CA 1.167 57.276 56.100 0.015 0.000 0.983 312 R CB -0.798 29.509 30.300 0.013 0.000 0.874 312 R HN 0.386 nan 8.270 nan 0.000 0.451 313 G N 1.097 109.901 108.800 0.007 0.000 2.448 313 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 313 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 313 G C 1.350 176.252 174.900 0.003 0.000 1.135 313 G CA 0.083 45.185 45.100 0.004 0.000 0.784 313 G HN 0.259 nan 8.290 nan 0.000 0.543 314 E N -0.181 120.022 120.200 0.006 0.000 2.085 314 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 314 E C -0.064 176.538 176.600 0.003 0.000 0.994 314 E CA 0.901 57.303 56.400 0.003 0.000 0.801 314 E CB -0.078 29.626 29.700 0.008 0.000 0.743 314 E HN 0.161 nan 8.360 nan 0.000 0.453 315 V N 0.322 120.241 119.914 0.008 0.000 2.851 315 V HA 0.347 4.467 4.120 -0.000 0.000 0.290 315 V C -1.402 174.701 176.094 0.016 0.000 1.330 315 V CA -0.647 61.659 62.300 0.010 0.000 0.944 315 V CB 1.854 33.684 31.823 0.011 0.000 1.090 315 V HN 0.082 nan 8.190 nan 0.000 0.436 316 R N 4.961 125.470 120.500 0.015 0.000 2.672 316 R HA 0.333 4.673 4.340 -0.000 0.000 0.228 316 R C -2.682 173.627 176.300 0.015 0.000 1.501 316 R CA -0.635 55.476 56.100 0.018 0.000 1.514 316 R CB 1.074 31.383 30.300 0.015 0.000 1.489 316 R HN 0.656 nan 8.270 nan 0.000 0.747 317 P HA 0.302 nan 4.420 nan 0.000 0.277 317 P C 1.287 178.595 177.300 0.013 0.000 1.276 317 P CA -0.579 62.526 63.100 0.008 0.000 0.788 317 P CB 1.031 32.738 31.700 0.012 0.000 1.114 318 I N -0.588 119.978 120.570 -0.007 0.000 5.043 318 I HA -0.043 4.127 4.170 -0.000 0.000 0.108 318 I C 1.436 177.567 176.117 0.023 0.000 1.147 318 I CA 0.524 61.822 61.300 -0.004 0.000 1.268 318 I CB -0.288 37.687 38.000 -0.041 0.000 1.313 318 I HN 0.354 nan 8.210 nan 0.000 0.606 319 E N -1.446 118.758 120.200 0.007 0.000 2.653 319 E HA 0.007 4.357 4.350 -0.000 0.000 0.218 319 E C 0.255 176.844 176.600 -0.019 0.000 0.911 319 E CA -0.039 56.400 56.400 0.065 0.000 1.355 319 E CB 0.563 30.323 29.700 0.100 0.000 1.314 319 E HN 0.684 nan 8.360 nan 0.000 0.686 320 W N -1.750 119.254 121.300 -0.493 0.000 0.903 320 W HA 0.391 5.051 4.660 -0.000 0.000 0.154 320 W C 0.653 176.754 176.519 -0.697 0.000 0.665 320 W CA 0.463 57.029 57.345 -1.299 0.000 0.570 320 W CB -0.349 27.920 29.460 -1.985 0.000 0.751 320 W HN 0.013 nan 8.180 nan 0.000 0.413 321 G N 2.642 110.894 108.800 -0.913 0.000 2.394 321 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.215 321 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.215 321 G C 0.747 175.460 174.900 -0.311 0.000 1.165 321 G CA 1.508 46.179 45.100 -0.715 0.000 0.784 321 G HN 0.209 nan 8.290 nan 0.000 0.535 322 S N -0.467 115.122 115.700 -0.185 0.000 2.586 322 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 322 S C -0.515 174.138 174.600 0.087 0.000 1.281 322 S CA -0.633 57.536 58.200 -0.052 0.000 1.035 322 S CB 2.164 65.343 63.200 -0.035 0.000 0.962 322 S HN 0.379 nan 8.310 nan 0.000 0.512 323 Q N 0.147 119.986 119.800 0.065 0.000 2.943 323 Q HA 0.590 4.930 4.340 -0.000 0.000 0.328 323 Q C -0.079 175.961 176.000 0.066 0.000 0.934 323 Q CA -0.847 55.035 55.803 0.132 0.000 0.782 323 Q CB 1.029 29.830 28.738 0.105 0.000 1.470 323 Q HN 0.585 nan 8.270 nan 0.000 0.503 324 I N -1.186 119.438 120.570 0.089 0.000 4.547 324 I HA 0.262 4.432 4.170 -0.000 0.000 0.303 324 I C -0.370 175.841 176.117 0.156 0.000 1.188 324 I CA 0.574 61.909 61.300 0.059 0.000 1.320 324 I CB 0.835 38.783 38.000 -0.085 0.000 1.495 324 I HN 0.598 nan 8.210 nan 0.000 0.462 325 R N 0.676 121.282 120.500 0.176 0.000 2.523 325 R HA 0.438 4.778 4.340 -0.000 0.000 0.278 325 R C -1.290 175.162 176.300 0.253 0.000 1.150 325 R CA -0.059 56.135 56.100 0.155 0.000 0.987 325 R CB 1.840 32.140 30.300 -0.000 0.000 1.232 325 R HN -0.076 nan 8.270 nan 0.000 0.424 326 S N 2.992 118.780 115.700 0.145 0.000 2.610 326 S HA 0.415 4.885 4.470 -0.000 0.000 0.273 326 S C -1.157 173.399 174.600 -0.074 0.000 1.274 326 S CA -0.145 58.149 58.200 0.157 0.000 1.023 326 S CB 0.594 63.885 63.200 0.153 0.000 0.962 326 S HN 0.472 nan 8.310 nan 0.000 0.523 327 Y N 0.699 120.909 120.300 -0.150 0.000 2.488 327 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 327 Y C -0.599 175.086 175.900 -0.358 0.000 1.013 327 Y CA -0.955 57.025 58.100 -0.200 0.000 1.304 327 Y CB 0.755 39.222 38.460 0.013 0.000 1.098 327 Y HN 0.240 nan 8.280 nan 0.000 0.498 328 V N 4.734 124.388 119.914 -0.434 0.000 2.383 328 V HA 0.126 4.246 4.120 -0.000 0.000 0.275 328 V C 0.545 176.509 176.094 -0.217 0.000 1.036 328 V CA -0.549 61.521 62.300 -0.384 0.000 0.889 328 V CB 1.320 32.831 31.823 -0.520 0.000 0.985 328 V HN 0.697 nan 8.190 nan 0.000 0.459 329 L N 2.266 123.422 121.223 -0.110 0.000 2.558 329 L HA 0.121 4.461 4.340 -0.000 0.000 0.225 329 L C 1.692 178.564 176.870 0.003 0.000 1.128 329 L CA 0.844 55.662 54.840 -0.036 0.000 0.868 329 L CB -1.079 40.961 42.059 -0.033 0.000 1.006 329 L HN 0.601 nan 8.230 nan 0.000 0.454 330 D N 1.081 121.488 120.400 0.011 0.000 2.087 330 D HA -0.146 4.494 4.640 -0.000 0.000 0.203 330 D C 1.469 177.824 176.300 0.092 0.000 0.976 330 D CA 1.223 55.250 54.000 0.046 0.000 0.865 330 D CB 0.297 41.127 40.800 0.050 0.000 1.005 330 D HN 0.073 nan 8.370 nan 0.000 0.449 331 K N 0.635 121.143 120.400 0.179 0.000 2.551 331 K HA 0.045 4.365 4.320 -0.000 0.000 0.192 331 K C -0.567 176.195 176.600 0.271 0.000 1.027 331 K CA -0.124 56.287 56.287 0.208 0.000 1.059 331 K CB -0.416 32.204 32.500 0.200 0.000 0.831 331 K HN 0.084 nan 8.250 nan 0.000 0.508 332 N N 0.928 119.760 118.700 0.220 0.000 2.467 332 N HA -0.250 4.490 4.740 -0.000 0.000 0.294 332 N C -1.690 174.009 175.510 0.314 0.000 1.361 332 N CA 1.220 54.377 53.050 0.180 0.000 0.665 332 N CB -0.997 37.568 38.487 0.130 0.000 0.939 332 N HN 0.409 nan 8.380 nan 0.000 0.520 333 Y N -2.406 117.904 120.300 0.017 0.000 2.318 333 Y HA 0.455 5.005 4.550 -0.000 0.000 0.317 333 Y C -0.819 175.031 175.900 -0.083 0.000 1.290 333 Y CA -1.368 56.715 58.100 -0.028 0.000 1.177 333 Y CB -0.004 38.453 38.460 -0.004 0.000 1.307 333 Y HN 0.177 nan 8.280 nan 0.000 0.428 334 V N 1.622 121.414 119.914 -0.204 0.000 2.973 334 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 334 V C -0.570 175.377 176.094 -0.245 0.000 1.066 334 V CA -0.776 61.301 62.300 -0.372 0.000 1.021 334 V CB 1.894 33.430 31.823 -0.478 0.000 1.076 334 V HN 1.024 nan 8.190 nan 0.000 0.462 335 K N 2.111 122.325 120.400 -0.310 0.000 2.762 335 K HA 0.223 4.543 4.320 -0.000 0.000 0.272 335 K C -1.196 175.203 176.600 -0.335 0.000 1.093 335 K CA -0.413 55.719 56.287 -0.259 0.000 1.048 335 K CB 0.976 33.352 32.500 -0.206 0.000 1.304 335 K HN 0.959 nan 8.250 nan 0.000 0.511 336 D N 2.646 122.917 120.400 -0.215 0.000 2.382 336 D HA 0.000 4.640 4.640 -0.000 0.000 0.259 336 D C 0.487 176.720 176.300 -0.111 0.000 1.224 336 D CA 0.424 54.356 54.000 -0.115 0.000 0.894 336 D CB 0.723 41.499 40.800 -0.040 0.000 1.127 336 D HN 0.628 nan 8.370 nan 0.000 0.487 337 H N 2.648 121.725 119.070 0.012 0.000 2.502 337 H HA 0.054 4.610 4.556 -0.000 0.000 0.283 337 H C 1.597 176.944 175.328 0.032 0.000 1.015 337 H CA 0.765 56.830 56.048 0.028 0.000 1.298 337 H CB 0.452 30.235 29.762 0.035 0.000 1.411 337 H HN 0.370 nan 8.280 nan 0.000 0.556 338 R N -0.435 120.146 120.500 0.135 0.000 2.189 338 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 338 R C 1.450 177.805 176.300 0.091 0.000 1.092 338 R CA 1.715 57.877 56.100 0.103 0.000 0.989 338 R CB 0.078 30.434 30.300 0.093 0.000 0.876 338 R HN 0.397 nan 8.270 nan 0.000 0.457 339 T N -5.700 108.900 114.554 0.076 0.000 3.009 339 T HA 0.289 4.639 4.350 -0.000 0.000 0.267 339 T C 1.427 176.155 174.700 0.046 0.000 0.942 339 T CA 0.302 62.447 62.100 0.075 0.000 0.883 339 T CB 1.127 70.055 68.868 0.099 0.000 1.192 339 T HN 0.277 nan 8.240 nan 0.000 0.524 340 G N 1.707 110.519 108.800 0.020 0.000 2.284 340 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 340 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 340 G C 0.142 175.030 174.900 -0.020 0.000 0.997 340 G CA 0.324 45.423 45.100 -0.003 0.000 0.621 340 G HN 0.976 nan 8.290 nan 0.000 0.534 341 L N 0.787 122.008 121.223 -0.003 0.000 2.517 341 L HA 0.542 4.882 4.340 -0.000 0.000 0.294 341 L C 0.762 177.593 176.870 -0.064 0.000 1.264 341 L CA 1.020 55.853 54.840 -0.012 0.000 0.839 341 L CB 0.196 42.258 42.059 0.005 0.000 1.098 341 L HN 0.428 nan 8.230 nan 0.000 0.525 342 M N 2.521 122.072 119.600 -0.083 0.000 3.053 342 M HA 0.625 5.105 4.480 -0.000 0.000 0.281 342 M C -0.539 175.618 176.300 -0.238 0.000 1.304 342 M CA -0.944 54.277 55.300 -0.131 0.000 0.767 342 M CB 2.432 34.977 32.600 -0.092 0.000 1.730 342 M HN 0.657 nan 8.290 nan 0.000 0.437 343 R N -1.264 119.013 120.500 -0.372 0.000 2.829 343 R HA 0.300 4.640 4.340 -0.000 0.000 0.284 343 R C -1.584 174.327 176.300 -0.648 0.000 1.006 343 R CA -0.670 55.055 56.100 -0.625 0.000 0.844 343 R CB 1.282 31.401 30.300 -0.301 0.000 1.309 343 R HN 0.880 nan 8.270 nan 0.000 0.494 344 H N -0.755 118.335 119.070 0.032 0.000 2.904 344 H HA 0.201 4.757 4.556 -0.000 0.000 0.242 344 H C -1.125 174.225 175.328 0.037 0.000 1.193 344 H CA -0.598 55.485 56.048 0.059 0.000 0.946 344 H CB 0.379 30.167 29.762 0.043 0.000 2.135 344 H HN 0.475 nan 8.280 nan 0.000 0.652 345 D N -0.697 119.745 120.400 0.071 0.000 2.952 345 D HA 0.123 4.763 4.640 -0.000 0.000 0.373 345 D C -2.137 174.182 176.300 0.033 0.000 1.360 345 D CA -1.556 52.477 54.000 0.056 0.000 0.788 345 D CB 0.989 41.815 40.800 0.044 0.000 1.192 345 D HN 0.057 nan 8.370 nan 0.000 0.462 346 P HA -0.169 nan 4.420 nan 0.000 0.220 346 P C 1.285 178.634 177.300 0.081 0.000 1.144 346 P CA 1.279 64.416 63.100 0.061 0.000 0.800 346 P CB 0.439 32.177 31.700 0.063 0.000 0.772 347 E N -0.585 119.649 120.200 0.057 0.000 2.017 347 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 347 E C 1.953 178.575 176.600 0.037 0.000 0.997 347 E CA 1.181 57.609 56.400 0.047 0.000 0.804 347 E CB -0.657 29.063 29.700 0.034 0.000 0.757 347 E HN 0.377 nan 8.360 nan 0.000 0.448 348 N N 0.147 118.863 118.700 0.027 0.000 2.104 348 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 348 N C 1.950 177.471 175.510 0.017 0.000 1.024 348 N CA 1.238 54.296 53.050 0.014 0.000 0.853 348 N CB 0.080 38.569 38.487 0.004 0.000 1.008 348 N HN -0.042 nan 8.380 nan 0.000 0.424 349 V N 1.073 121.002 119.914 0.025 0.000 2.295 349 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 349 V C 1.331 177.456 176.094 0.052 0.000 1.049 349 V CA 1.126 63.446 62.300 0.034 0.000 1.024 349 V CB -0.371 31.475 31.823 0.038 0.000 0.648 349 V HN 0.288 nan 8.190 nan 0.000 0.447 350 L N 0.862 122.131 121.223 0.078 0.000 2.930 350 L HA 0.131 4.471 4.340 -0.000 0.000 0.250 350 L C 0.958 177.829 176.870 0.003 0.000 1.320 350 L CA 1.167 56.031 54.840 0.040 0.000 1.163 350 L CB -1.177 40.931 42.059 0.082 0.000 1.542 350 L HN 0.363 nan 8.230 nan 0.000 0.428 351 D N -1.879 118.521 120.400 0.001 0.000 2.001 351 D HA 0.157 4.797 4.640 -0.000 0.000 0.348 351 D C 1.327 177.646 176.300 0.031 0.000 1.074 351 D CA 1.150 55.155 54.000 0.008 0.000 0.928 351 D CB 1.231 42.036 40.800 0.010 0.000 1.823 351 D HN 0.186 nan 8.370 nan 0.000 0.540 352 G N 0.436 109.269 108.800 0.055 0.000 3.990 352 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.213 352 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.213 352 G C -0.492 174.515 174.900 0.177 0.000 0.849 352 G CA -0.256 44.938 45.100 0.156 0.000 0.857 352 G HN 0.123 nan 8.290 nan 0.000 0.484 353 D N 1.421 121.854 120.400 0.055 0.000 2.426 353 D HA 0.406 5.046 4.640 -0.000 0.000 0.271 353 D C 1.363 177.677 176.300 0.023 0.000 1.376 353 D CA 0.644 54.650 54.000 0.009 0.000 1.149 353 D CB 0.220 41.002 40.800 -0.029 0.000 1.118 353 D HN 0.291 nan 8.370 nan 0.000 0.529 354 L N 1.576 122.849 121.223 0.083 0.000 3.066 354 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 354 L C 1.576 178.490 176.870 0.072 0.000 1.101 354 L CA -0.168 54.710 54.840 0.064 0.000 1.022 354 L CB -0.140 41.896 42.059 -0.038 0.000 1.600 354 L HN 0.263 nan 8.230 nan 0.000 0.559 355 M N 0.732 120.321 119.600 -0.018 0.000 2.352 355 M HA -0.297 4.183 4.480 -0.000 0.000 0.260 355 M C 1.936 177.883 176.300 -0.589 0.000 1.068 355 M CA 2.361 57.273 55.300 -0.646 0.000 1.082 355 M CB -0.962 30.944 32.600 -1.156 0.000 1.262 355 M HN 0.190 nan 8.290 nan 0.000 0.444 356 D N 0.344 120.428 120.400 -0.527 0.000 2.133 356 D HA -0.197 4.443 4.640 -0.000 0.000 0.192 356 D C 2.060 178.300 176.300 -0.101 0.000 1.001 356 D CA 1.758 55.547 54.000 -0.351 0.000 0.844 356 D CB -0.139 40.483 40.800 -0.296 0.000 0.944 356 D HN 0.314 nan 8.370 nan 0.000 0.447 357 L N 0.737 121.931 121.223 -0.048 0.000 1.948 357 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 357 L C 2.666 179.627 176.870 0.153 0.000 1.074 357 L CA 1.575 56.429 54.840 0.023 0.000 0.753 357 L CB -0.638 41.422 42.059 0.002 0.000 0.888 357 L HN 0.057 nan 8.230 nan 0.000 0.432 358 I N -1.459 119.248 120.570 0.228 0.000 2.068 358 I HA -0.413 3.757 4.170 -0.000 0.000 0.238 358 I C 2.355 178.755 176.117 0.471 0.000 1.046 358 I CA 2.188 63.687 61.300 0.332 0.000 1.306 358 I CB -0.878 37.358 38.000 0.393 0.000 1.023 358 I HN 0.514 nan 8.210 nan 0.000 0.399 359 W N 0.968 122.375 121.300 0.179 0.000 2.025 359 W HA -0.410 4.250 4.660 -0.000 0.000 0.313 359 W C 2.773 179.510 176.519 0.364 0.000 1.170 359 W CA 1.506 59.030 57.345 0.299 0.000 1.029 359 W CB -0.838 28.618 29.460 -0.008 0.000 1.064 359 W HN 0.296 nan 8.180 nan 0.000 0.511 360 A N 0.656 123.772 122.820 0.492 0.000 1.830 360 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 360 A C 2.093 179.948 177.584 0.450 0.000 1.218 360 A CA 2.845 55.115 52.037 0.389 0.000 0.628 360 A CB -1.802 17.053 19.000 -0.240 0.000 0.860 360 A HN 0.475 nan 8.150 nan 0.000 0.454 361 G N -0.429 108.524 108.800 0.255 0.000 2.681 361 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 361 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 361 G C 1.420 176.507 174.900 0.312 0.000 1.210 361 G CA 1.530 46.788 45.100 0.263 0.000 0.783 361 G HN 0.340 nan 8.290 nan 0.000 0.609 362 L N 0.558 121.946 121.223 0.274 0.000 1.988 362 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 362 L C 2.760 179.802 176.870 0.287 0.000 1.071 362 L CA 1.842 56.829 54.840 0.245 0.000 0.744 362 L CB -1.422 40.763 42.059 0.210 0.000 0.893 362 L HN 0.364 nan 8.230 nan 0.000 0.433 363 E N -0.320 120.076 120.200 0.327 0.000 2.033 363 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 363 E C 2.214 179.011 176.600 0.328 0.000 1.011 363 E CA 1.507 58.090 56.400 0.305 0.000 0.815 363 E CB -0.321 29.507 29.700 0.214 0.000 0.755 363 E HN 0.451 nan 8.360 nan 0.000 0.451 364 W N 1.302 122.743 121.300 0.235 0.000 2.298 364 W HA -0.270 4.390 4.660 -0.000 0.000 0.328 364 W C 2.254 178.882 176.519 0.181 0.000 1.259 364 W CA 1.727 59.221 57.345 0.249 0.000 1.251 364 W CB -0.508 29.155 29.460 0.338 0.000 1.161 364 W HN 0.103 nan 8.180 nan 0.000 0.466 365 K N 0.077 120.744 120.400 0.445 0.000 1.977 365 K HA -0.197 4.123 4.320 -0.000 0.000 0.218 365 K C 2.123 178.829 176.600 0.176 0.000 1.051 365 K CA 1.954 58.402 56.287 0.267 0.000 0.953 365 K CB -1.362 31.266 32.500 0.213 0.000 0.727 365 K HN 0.147 nan 8.250 nan 0.000 0.445 366 A N 0.617 123.538 122.820 0.168 0.000 1.881 366 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 366 A C 2.482 180.127 177.584 0.101 0.000 1.215 366 A CA 2.868 54.970 52.037 0.109 0.000 0.648 366 A CB -1.440 17.624 19.000 0.107 0.000 0.832 366 A HN 0.480 nan 8.150 nan 0.000 0.455 367 G N -1.381 107.512 108.800 0.155 0.000 2.421 367 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 367 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 367 G C 1.752 176.684 174.900 0.053 0.000 1.171 367 G CA 0.972 46.148 45.100 0.127 0.000 0.775 367 G HN 0.421 nan 8.290 nan 0.000 0.543 368 R N 0.737 121.257 120.500 0.034 0.000 2.115 368 R HA 0.057 4.397 4.340 -0.000 0.000 0.230 368 R C 2.644 178.947 176.300 0.006 0.000 1.111 368 R CA 0.808 56.903 56.100 -0.007 0.000 0.976 368 R CB -0.427 29.864 30.300 -0.014 0.000 0.870 368 R HN 0.341 nan 8.270 nan 0.000 0.445 369 R N -0.055 120.466 120.500 0.036 0.000 2.075 369 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 369 R C 2.338 178.645 176.300 0.011 0.000 1.140 369 R CA 1.853 57.968 56.100 0.025 0.000 0.928 369 R CB -0.396 29.926 30.300 0.037 0.000 0.834 369 R HN 0.104 nan 8.270 nan 0.000 0.429 370 Q N -0.204 119.604 119.800 0.013 0.000 2.167 370 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 370 Q C 1.879 177.883 176.000 0.007 0.000 0.970 370 Q CA 1.718 57.523 55.803 0.004 0.000 0.855 370 Q CB -0.440 28.295 28.738 -0.004 0.000 0.911 370 Q HN 0.470 nan 8.270 nan 0.000 0.438 371 G N -1.265 107.544 108.800 0.014 0.000 2.433 371 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 371 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 371 G C 1.477 176.379 174.900 0.003 0.000 1.186 371 G CA 1.243 46.351 45.100 0.013 0.000 0.779 371 G HN 0.447 nan 8.290 nan 0.000 0.543 372 T N -0.057 114.492 114.554 -0.008 0.000 2.915 372 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 372 T C 2.207 176.901 174.700 -0.010 0.000 1.071 372 T CA 1.862 63.952 62.100 -0.017 0.000 1.132 372 T CB -0.163 68.682 68.868 -0.038 0.000 0.878 372 T HN 0.355 nan 8.240 nan 0.000 0.479 373 E N 0.907 121.103 120.200 -0.007 0.000 2.072 373 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 373 E C 2.215 178.813 176.600 -0.004 0.000 0.982 373 E CA 1.058 57.455 56.400 -0.006 0.000 0.803 373 E CB -0.266 29.432 29.700 -0.004 0.000 0.755 373 E HN 0.362 nan 8.360 nan 0.000 0.453 374 E N -0.130 120.069 120.200 -0.002 0.000 2.150 374 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 374 E C 1.205 177.804 176.600 -0.001 0.000 0.985 374 E CA 0.695 57.094 56.400 -0.001 0.000 0.814 374 E CB 0.114 29.814 29.700 0.001 0.000 0.752 374 E HN 0.184 nan 8.360 nan 0.000 0.466 375 V N 0.522 120.437 119.914 0.001 0.000 3.421 375 V HA 0.108 4.228 4.120 -0.000 0.000 0.316 375 V C 1.052 177.146 176.094 0.000 0.000 1.347 375 V CA 0.719 63.021 62.300 0.003 0.000 1.183 375 V CB 0.017 31.846 31.823 0.010 0.000 1.092 375 V HN 0.198 nan 8.190 nan 0.000 0.433 376 E N -0.236 119.962 120.200 -0.003 0.000 2.641 376 E HA 0.412 4.762 4.350 -0.000 0.000 0.201 376 E C 0.548 177.145 176.600 -0.006 0.000 0.921 376 E CA 0.818 57.215 56.400 -0.005 0.000 1.551 376 E CB 1.344 31.040 29.700 -0.008 0.000 1.640 376 E HN 0.382 nan 8.360 nan 0.000 0.906 377 A N 1.510 124.326 122.820 -0.006 0.000 3.124 377 A HA 0.266 4.586 4.320 -0.000 0.000 0.204 377 A C -0.444 177.136 177.584 -0.006 0.000 1.231 377 A CA 0.043 52.077 52.037 -0.006 0.000 1.295 377 A CB 0.064 19.060 19.000 -0.006 0.000 1.221 377 A HN 0.149 nan 8.150 nan 0.000 0.744 378 E N 0.000 120.197 120.200 -0.005 0.000 2.725 378 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 378 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 378 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 378 E HN 0.000 nan 8.360 nan 0.000 0.440