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 3f1g_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 0.856 123.689 122.820 0.022 0.000 2.076 18 A HA -0.085 4.235 4.320 0.000 0.000 0.220 18 A C 2.085 179.702 177.584 0.055 0.000 1.160 18 A CA 1.701 53.760 52.037 0.036 0.000 0.653 18 A CB -0.324 18.693 19.000 0.029 0.000 0.801 18 A HN 0.239 nan 8.150 nan 0.000 0.455 19 S N 0.318 116.050 115.700 0.053 0.000 2.345 19 S HA -0.138 4.332 4.470 0.000 0.000 0.219 19 S C 1.995 176.675 174.600 0.133 0.000 1.031 19 S CA 1.519 59.770 58.200 0.086 0.000 0.984 19 S CB -0.328 62.910 63.200 0.064 0.000 0.874 19 S HN 0.850 nan 8.310 nan 0.000 0.451 20 R N 2.531 123.072 120.500 0.070 0.000 2.189 20 R HA 0.145 4.486 4.340 0.000 0.000 0.223 20 R C 1.419 177.807 176.300 0.147 0.000 1.092 20 R CA 1.119 57.254 56.100 0.057 0.000 0.989 20 R CB -0.814 29.449 30.300 -0.061 0.000 0.876 20 R HN 0.238 nan 8.270 nan 0.000 0.457 21 N N 1.587 120.360 118.700 0.122 0.000 2.062 21 N HA -0.069 4.671 4.740 0.000 0.000 0.191 21 N C 1.783 177.389 175.510 0.159 0.000 1.042 21 N CA 1.942 55.067 53.050 0.126 0.000 0.845 21 N CB -0.654 37.883 38.487 0.083 0.000 1.024 21 N HN 0.381 nan 8.380 nan 0.000 0.424 22 A N 1.262 124.169 122.820 0.144 0.000 1.978 22 A HA -0.170 4.151 4.320 0.000 0.000 0.220 22 A C 2.035 179.725 177.584 0.177 0.000 1.170 22 A CA 1.025 53.140 52.037 0.129 0.000 0.636 22 A CB -0.950 18.104 19.000 0.091 0.000 0.810 22 A HN 0.533 nan 8.150 nan 0.000 0.448 23 W N 2.023 123.339 121.300 0.026 0.000 2.354 23 W HA -0.258 4.402 4.660 0.000 0.000 0.315 23 W C 2.055 178.641 176.519 0.113 0.000 1.206 23 W CA 2.590 59.936 57.345 0.001 0.000 1.290 23 W CB -0.313 29.100 29.460 -0.078 0.000 1.152 23 W HN 0.502 nan 8.180 nan 0.000 0.489 24 K N 0.670 121.382 120.400 0.521 0.000 2.211 24 K HA 0.008 4.328 4.320 0.000 0.000 0.203 24 K C 2.028 178.820 176.600 0.321 0.000 1.050 24 K CA 1.946 58.529 56.287 0.493 0.000 0.945 24 K CB -1.173 31.534 32.500 0.344 0.000 0.732 24 K HN -0.066 nan 8.250 nan 0.000 0.451 25 A N 1.048 124.001 122.820 0.222 0.000 1.930 25 A HA -0.074 4.246 4.320 0.000 0.000 0.217 25 A C 2.228 179.869 177.584 0.095 0.000 1.175 25 A CA 1.695 53.813 52.037 0.135 0.000 0.627 25 A CB -0.766 18.295 19.000 0.102 0.000 0.815 25 A HN 0.371 nan 8.150 nan 0.000 0.443 26 S N -0.173 115.595 115.700 0.113 0.000 2.368 26 S HA -0.044 4.426 4.470 0.000 0.000 0.224 26 S C 2.076 176.759 174.600 0.138 0.000 1.029 26 S CA 1.042 59.296 58.200 0.090 0.000 0.988 26 S CB -0.673 62.524 63.200 -0.005 0.000 0.838 26 S HN 0.753 nan 8.310 nan 0.000 0.462 27 G N 1.506 110.499 108.800 0.321 0.000 2.459 27 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 27 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 27 G C 1.457 175.931 174.900 -0.710 0.000 1.183 27 G CA 0.914 46.122 45.100 0.179 0.000 0.776 27 G HN 0.564 nan 8.290 nan 0.000 0.552 28 G N 0.319 108.993 108.800 -0.210 0.000 2.443 28 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 28 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 28 G C 1.629 176.373 174.900 -0.261 0.000 1.131 28 G CA 0.569 45.599 45.100 -0.116 0.000 0.775 28 G HN 0.317 nan 8.290 nan 0.000 0.547 29 I N 1.296 121.696 120.570 -0.282 0.000 2.286 29 I HA -0.037 4.133 4.170 0.000 0.000 0.245 29 I C 2.544 178.505 176.117 -0.260 0.000 1.104 29 I CA 0.830 61.979 61.300 -0.252 0.000 1.397 29 I CB -0.774 37.171 38.000 -0.091 0.000 1.072 29 I HN 0.350 nan 8.210 nan 0.000 0.417 30 F N 0.659 120.584 119.950 -0.042 0.000 2.293 30 F HA -0.070 4.457 4.527 0.000 0.000 0.300 30 F C 1.926 177.686 175.800 -0.067 0.000 1.086 30 F CA 0.641 58.615 58.000 -0.043 0.000 1.375 30 F CB -1.576 37.431 39.000 0.011 0.000 1.045 30 F HN 0.024 nan 8.300 nan 0.000 0.516 31 D N 1.831 122.070 120.400 -0.268 0.000 2.149 31 D HA -0.164 4.476 4.640 0.000 0.000 0.198 31 D C 2.396 178.565 176.300 -0.219 0.000 0.990 31 D CA 1.721 55.677 54.000 -0.073 0.000 0.839 31 D CB -0.307 40.489 40.800 -0.007 0.000 0.948 31 D HN 0.397 nan 8.370 nan 0.000 0.460 32 I N 1.923 122.076 120.570 -0.696 0.000 2.058 32 I HA -0.221 3.949 4.170 0.000 0.000 0.235 32 I C -0.502 175.412 176.117 -0.339 0.000 1.053 32 I CA 1.288 62.011 61.300 -0.961 0.000 1.313 32 I CB -2.058 35.337 38.000 -1.009 0.000 1.039 32 I HN 0.018 nan 8.210 nan 0.000 0.396 33 P HA -0.223 nan 4.420 nan 0.000 0.216 33 P C 1.585 178.866 177.300 -0.032 0.000 1.153 33 P CA 1.680 64.730 63.100 -0.084 0.000 0.858 33 P CB -0.209 31.464 31.700 -0.045 0.000 0.789 34 Q N 1.028 120.827 119.800 -0.001 0.000 1.967 34 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 34 Q C 2.089 178.110 176.000 0.035 0.000 0.985 34 Q CA 1.931 57.753 55.803 0.033 0.000 0.839 34 Q CB -0.619 28.164 28.738 0.075 0.000 0.906 34 Q HN 0.268 nan 8.270 nan 0.000 0.423 35 K N 0.350 120.783 120.400 0.055 0.000 2.442 35 K HA -0.139 4.181 4.320 0.000 0.000 0.198 35 K C 1.937 178.582 176.600 0.075 0.000 1.042 35 K CA 0.812 57.151 56.287 0.087 0.000 0.958 35 K CB 0.036 32.639 32.500 0.172 0.000 0.766 35 K HN 0.187 nan 8.250 nan 0.000 0.474 36 E N 0.461 120.680 120.200 0.031 0.000 2.017 36 E HA -0.129 4.221 4.350 0.000 0.000 0.193 36 E C 1.676 178.289 176.600 0.023 0.000 0.997 36 E CA 1.864 58.278 56.400 0.022 0.000 0.804 36 E CB 0.070 29.756 29.700 -0.023 0.000 0.757 36 E HN 0.158 nan 8.360 nan 0.000 0.448 37 T N 0.626 115.187 114.554 0.013 0.000 2.857 37 T HA -0.057 4.293 4.350 0.000 0.000 0.266 37 T C 1.798 176.507 174.700 0.015 0.000 1.048 37 T CA 0.633 62.740 62.100 0.011 0.000 1.139 37 T CB -0.120 68.752 68.868 0.006 0.000 0.874 37 T HN -0.028 nan 8.240 nan 0.000 0.455 38 R N 1.545 122.057 120.500 0.020 0.000 2.120 38 R HA -0.045 4.295 4.340 0.000 0.000 0.234 38 R C 2.372 178.683 176.300 0.018 0.000 1.123 38 R CA 1.013 57.124 56.100 0.019 0.000 0.975 38 R CB -0.942 29.374 30.300 0.026 0.000 0.866 38 R HN 0.545 nan 8.270 nan 0.000 0.446 39 L N -0.244 120.996 121.223 0.028 0.000 2.109 39 L HA 0.042 4.382 4.340 0.000 0.000 0.207 39 L C 2.160 179.039 176.870 0.016 0.000 1.086 39 L CA 1.772 56.627 54.840 0.026 0.000 0.760 39 L CB -0.632 41.453 42.059 0.043 0.000 0.910 39 L HN -0.160 nan 8.230 nan 0.000 0.437 40 K N 0.513 120.923 120.400 0.016 0.000 2.155 40 K HA -0.143 4.177 4.320 0.000 0.000 0.203 40 K C 1.896 178.498 176.600 0.004 0.000 1.052 40 K CA 1.696 57.989 56.287 0.011 0.000 0.948 40 K CB 0.021 32.527 32.500 0.011 0.000 0.728 40 K HN 0.658 nan 8.250 nan 0.000 0.448 41 E N 0.654 120.855 120.200 0.001 0.000 2.106 41 E HA -0.133 4.217 4.350 0.000 0.000 0.192 41 E C 1.901 178.494 176.600 -0.012 0.000 0.984 41 E CA 0.527 56.924 56.400 -0.005 0.000 0.806 41 E CB 0.006 29.702 29.700 -0.006 0.000 0.750 41 E HN 0.085 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 2.044 178.900 176.870 -0.023 0.000 1.096 42 L CA 1.798 56.624 54.840 -0.023 0.000 0.779 42 L CB -0.487 41.560 42.059 -0.020 0.000 0.922 42 L HN 0.122 nan 8.230 nan 0.000 0.443 43 E N -0.387 119.808 120.200 -0.009 0.000 2.046 43 E HA -0.191 4.159 4.350 0.000 0.000 0.190 43 E C 2.075 178.673 176.600 -0.003 0.000 0.982 43 E CA 1.045 57.443 56.400 -0.003 0.000 0.800 43 E CB -0.565 29.140 29.700 0.008 0.000 0.756 43 E HN 0.255 nan 8.360 nan 0.000 0.449 44 R N 0.162 120.660 120.500 -0.002 0.000 2.285 44 R HA 0.121 4.461 4.340 0.000 0.000 0.213 44 R C 2.345 178.640 176.300 -0.009 0.000 1.068 44 R CA 0.680 56.780 56.100 -0.001 0.000 1.004 44 R CB -0.177 30.124 30.300 0.001 0.000 0.873 44 R HN 0.164 nan 8.270 nan 0.000 0.467 45 R N 0.565 121.052 120.500 -0.022 0.000 2.093 45 R HA 0.014 4.354 4.340 0.000 0.000 0.224 45 R C 1.773 178.040 176.300 -0.054 0.000 1.101 45 R CA 0.760 56.837 56.100 -0.040 0.000 0.979 45 R CB -0.006 30.262 30.300 -0.055 0.000 0.877 45 R HN 0.185 nan 8.270 nan 0.000 0.441 46 L N 1.065 122.257 121.223 -0.051 0.000 2.645 46 L HA 0.017 4.357 4.340 0.000 0.000 0.235 46 L C 1.039 177.921 176.870 0.020 0.000 1.150 46 L CA 0.451 55.258 54.840 -0.055 0.000 0.911 46 L CB 0.090 42.122 42.059 -0.045 0.000 1.077 46 L HN 0.225 nan 8.230 nan 0.000 0.438 47 E N -0.786 119.427 120.200 0.021 0.000 2.140 47 E HA -0.059 4.291 4.350 0.000 0.000 0.191 47 E C 0.165 176.800 176.600 0.059 0.000 0.973 47 E CA 0.095 56.522 56.400 0.044 0.000 0.829 47 E CB 0.323 30.040 29.700 0.028 0.000 0.781 47 E HN 0.377 nan 8.360 nan 0.000 0.466 48 D N 0.174 120.601 120.400 0.044 0.000 2.304 48 D HA 0.032 4.672 4.640 0.000 0.000 0.247 48 D C -1.754 174.601 176.300 0.092 0.000 1.089 48 D CA -1.872 52.159 54.000 0.052 0.000 0.910 48 D CB 1.418 42.235 40.800 0.029 0.000 1.199 48 D HN -0.218 nan 8.370 nan 0.000 0.426 49 P HA -0.067 nan 4.420 nan 0.000 0.218 49 P C 1.243 178.618 177.300 0.125 0.000 1.152 49 P CA 0.520 63.695 63.100 0.126 0.000 0.826 49 P CB 0.142 31.889 31.700 0.079 0.000 0.790 50 S N -0.325 115.421 115.700 0.077 0.000 2.400 50 S HA -0.133 4.337 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 0.783 59.019 58.200 0.060 0.000 0.993 50 S CB -1.030 62.191 63.200 0.035 0.000 0.808 50 S HN -0.021 nan 8.310 nan 0.000 0.478 51 L N -0.582 120.665 121.223 0.042 0.000 2.056 51 L HA 0.013 4.353 4.340 0.000 0.000 0.207 51 L C 1.944 178.801 176.870 -0.021 0.000 1.078 51 L CA 1.805 56.630 54.840 -0.024 0.000 0.749 51 L CB -1.160 40.853 42.059 -0.077 0.000 0.901 51 L HN 0.599 nan 8.230 nan 0.000 0.433 52 W N 0.816 122.117 121.300 0.001 0.000 2.518 52 W HA -0.086 4.574 4.660 0.000 0.000 0.273 52 W C 2.334 178.854 176.519 0.001 0.000 1.247 52 W CA 0.641 57.986 57.345 0.001 0.000 1.288 52 W CB 0.030 29.490 29.460 0.001 0.000 1.107 52 W HN 0.296 nan 8.180 nan 0.000 0.586 53 N N 0.084 118.958 118.700 0.290 0.000 2.573 53 N HA -0.110 4.630 4.740 0.000 0.000 0.187 53 N C -0.771 174.830 175.510 0.151 0.000 1.107 53 N CA 0.510 53.670 53.050 0.183 0.000 0.918 53 N CB -0.076 38.476 38.487 0.107 0.000 0.966 53 N HN -0.053 nan 8.380 nan 0.000 0.448 54 D N 0.330 120.814 120.400 0.140 0.000 2.485 54 D HA 0.129 4.769 4.640 0.000 0.000 0.221 54 D C -1.688 174.677 176.300 0.108 0.000 1.112 54 D CA -1.689 52.361 54.000 0.083 0.000 0.911 54 D CB 1.430 42.240 40.800 0.017 0.000 1.019 54 D HN 0.134 nan 8.370 nan 0.000 0.516 55 P HA -0.159 nan 4.420 nan 0.000 0.213 55 P C 1.187 178.572 177.300 0.143 0.000 1.170 55 P CA 1.159 64.421 63.100 0.269 0.000 0.898 55 P CB 0.526 32.339 31.700 0.188 0.000 0.787 56 E N -0.748 119.492 120.200 0.068 0.000 2.204 56 E HA -0.110 4.240 4.350 0.000 0.000 0.195 56 E C 2.012 178.588 176.600 -0.040 0.000 0.990 56 E CA 1.262 57.675 56.400 0.021 0.000 0.821 56 E CB -0.807 28.903 29.700 0.016 0.000 0.750 56 E HN 0.162 nan 8.360 nan 0.000 0.477 57 A N 1.005 123.785 122.820 -0.067 0.000 1.841 57 A HA 0.009 4.329 4.320 0.000 0.000 0.214 57 A C 2.295 179.733 177.584 -0.245 0.000 1.195 57 A CA 1.494 53.458 52.037 -0.122 0.000 0.611 57 A CB -0.826 18.113 19.000 -0.101 0.000 0.835 57 A HN 0.286 nan 8.150 nan 0.000 0.443 58 A N -1.182 121.375 122.820 -0.439 0.000 2.248 58 A HA -0.023 4.297 4.320 0.000 0.000 0.210 58 A C 2.103 179.238 177.584 -0.748 0.000 1.174 58 A CA 1.035 52.540 52.037 -0.887 0.000 0.750 58 A CB -0.499 17.345 19.000 -1.927 0.000 0.780 58 A HN 0.391 nan 8.150 nan 0.000 0.478 59 R N 0.223 120.517 120.500 -0.344 0.000 2.055 59 R HA -0.039 4.301 4.340 0.000 0.000 0.228 59 R C 1.764 178.001 176.300 -0.106 0.000 1.143 59 R CA 1.287 57.318 56.100 -0.114 0.000 0.945 59 R CB -0.334 29.962 30.300 -0.006 0.000 0.841 59 R HN 0.296 nan 8.270 nan 0.000 0.429 60 K N 1.003 121.340 120.400 -0.106 0.000 2.362 60 K HA -0.033 4.287 4.320 0.000 0.000 0.200 60 K C 1.943 178.482 176.600 -0.102 0.000 1.046 60 K CA 0.490 56.728 56.287 -0.080 0.000 0.952 60 K CB -0.067 32.394 32.500 -0.064 0.000 0.753 60 K HN 0.039 nan 8.250 nan 0.000 0.466 61 V N 0.054 119.867 119.914 -0.168 0.000 2.244 61 V HA -0.180 3.940 4.120 0.000 0.000 0.244 61 V C 2.286 178.301 176.094 -0.132 0.000 1.042 61 V CA 2.004 64.198 62.300 -0.177 0.000 1.006 61 V CB -0.524 31.124 31.823 -0.292 0.000 0.641 61 V HN 0.311 nan 8.190 nan 0.000 0.446 62 S N -1.209 114.405 115.700 -0.143 0.000 2.507 62 S HA -0.193 4.277 4.470 0.000 0.000 0.235 62 S C 1.942 176.530 174.600 -0.020 0.000 0.988 62 S CA 1.186 59.358 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 1.027 120.806 119.800 -0.034 0.000 2.020 63 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 63 Q C 1.756 177.744 176.000 -0.019 0.000 0.974 63 Q CA 1.376 57.167 55.803 -0.020 0.000 0.829 63 Q CB -0.368 28.356 28.738 -0.023 0.000 0.894 63 Q HN 0.509 nan 8.270 nan 0.000 0.433 64 E N 0.386 120.569 120.200 -0.027 0.000 2.150 64 E HA -0.110 4.240 4.350 0.000 0.000 0.193 64 E C 1.853 178.446 176.600 -0.012 0.000 0.985 64 E CA 0.930 57.319 56.400 -0.018 0.000 0.814 64 E CB -0.137 29.550 29.700 -0.022 0.000 0.752 64 E HN 0.439 nan 8.360 nan 0.000 0.466 65 A N 1.508 124.318 122.820 -0.017 0.000 1.940 65 A HA -0.133 4.187 4.320 0.000 0.000 0.219 65 A C 2.415 179.998 177.584 -0.002 0.000 1.176 65 A CA 1.945 53.978 52.037 -0.007 0.000 0.631 65 A CB -0.474 18.522 19.000 -0.006 0.000 0.814 65 A HN 0.274 nan 8.150 nan 0.000 0.446 66 A N -0.105 122.714 122.820 -0.003 0.000 1.902 66 A HA -0.155 4.165 4.320 0.000 0.000 0.217 66 A C 2.161 179.737 177.584 -0.013 0.000 1.181 66 A CA 1.360 53.394 52.037 -0.004 0.000 0.623 66 A CB -0.504 18.495 19.000 -0.001 0.000 0.818 66 A HN 0.540 nan 8.150 nan 0.000 0.443 67 R N -0.904 119.589 120.500 -0.012 0.000 2.211 67 R HA -0.120 4.220 4.340 0.000 0.000 0.240 67 R C 1.217 177.504 176.300 -0.022 0.000 1.144 67 R CA 0.986 57.077 56.100 -0.016 0.000 0.992 67 R CB -0.495 29.802 30.300 -0.005 0.000 0.869 67 R HN 0.366 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 -0.101 4.239 4.340 0.000 0.000 0.228 68 L C 2.361 179.201 176.870 -0.051 0.000 1.153 68 L CA 1.337 56.168 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 0.198 nan 8.230 nan 0.000 0.451 69 R N -1.322 119.146 120.500 -0.054 0.000 2.062 69 R HA -0.020 4.320 4.340 0.000 0.000 0.226 69 R C 2.004 178.235 176.300 -0.116 0.000 1.125 69 R CA 0.543 56.601 56.100 -0.069 0.000 0.966 69 R CB -0.441 29.832 30.300 -0.046 0.000 0.861 69 R HN 0.062 nan 8.270 nan 0.000 0.433 70 R N 1.080 121.510 120.500 -0.117 0.000 2.148 70 R HA -0.032 4.308 4.340 0.000 0.000 0.223 70 R C 2.400 178.531 176.300 -0.282 0.000 1.088 70 R CA 1.773 57.779 56.100 -0.156 0.000 0.985 70 R CB -0.468 29.768 30.300 -0.106 0.000 0.880 70 R HN 0.623 nan 8.270 nan 0.000 0.451 71 T N -1.601 112.780 114.554 -0.288 0.000 2.668 71 T HA -0.065 4.285 4.350 0.000 0.000 0.262 71 T C 2.107 176.127 174.700 -1.134 0.000 1.045 71 T CA 1.396 63.167 62.100 -0.549 0.000 1.152 71 T CB -0.764 68.067 68.868 -0.062 0.000 0.864 71 T HN -0.088 nan 8.240 nan 0.000 0.419 72 V N 3.979 123.597 119.914 -0.493 0.000 2.233 72 V HA -0.230 3.890 4.120 0.000 0.000 0.247 72 V C 2.745 178.622 176.094 -0.361 0.000 1.050 72 V CA 2.578 64.682 62.300 -0.326 0.000 1.010 72 V CB -1.202 30.557 31.823 -0.108 0.000 0.637 72 V HN 0.836 nan 8.190 nan 0.000 0.444 73 D N -0.858 119.370 120.400 -0.287 0.000 2.149 73 D HA -0.193 4.447 4.640 0.000 0.000 0.198 73 D C 1.884 178.062 176.300 -0.203 0.000 0.990 73 D CA 2.000 55.888 54.000 -0.187 0.000 0.839 73 D CB -0.590 40.130 40.800 -0.133 0.000 0.948 73 D HN 0.365 nan 8.370 nan 0.000 0.460 74 T N -0.362 113.982 114.554 -0.350 0.000 2.643 74 T HA -0.098 4.252 4.350 0.000 0.000 0.264 74 T C 1.370 176.029 174.700 -0.068 0.000 1.045 74 T CA 1.630 63.589 62.100 -0.235 0.000 1.155 74 T CB -0.462 68.233 68.868 -0.289 0.000 0.863 74 T HN 0.139 nan 8.240 nan 0.000 0.420 75 F N 1.691 121.627 119.950 -0.023 0.000 2.069 75 F HA -0.003 4.524 4.527 0.000 0.000 0.298 75 F C 2.591 178.387 175.800 -0.008 0.000 1.113 75 F CA 0.604 58.593 58.000 -0.019 0.000 1.214 75 F CB -1.194 37.792 39.000 -0.023 0.000 0.978 75 F HN -0.030 nan 8.300 nan 0.000 0.474 76 R N 0.915 121.495 120.500 0.133 0.000 2.097 76 R HA -0.172 4.168 4.340 0.000 0.000 0.236 76 R C 2.518 178.846 176.300 0.047 0.000 1.135 76 R CA 2.043 58.186 56.100 0.073 0.000 0.934 76 R CB -1.386 28.930 30.300 0.028 0.000 0.846 76 R HN 0.485 nan 8.270 nan 0.000 0.431 77 S N 1.198 116.909 115.700 0.018 0.000 2.356 77 S HA -0.162 4.308 4.470 0.000 0.000 0.223 77 S C 2.084 176.704 174.600 0.034 0.000 1.032 77 S CA 1.423 59.632 58.200 0.015 0.000 1.005 77 S CB -0.518 62.679 63.200 -0.005 0.000 0.867 77 S HN 0.313 nan 8.310 nan 0.000 0.449 78 L N 1.573 122.827 121.223 0.051 0.000 2.109 78 L HA 0.206 4.546 4.340 0.000 0.000 0.207 78 L C 2.258 179.169 176.870 0.068 0.000 1.086 78 L CA 1.817 56.697 54.840 0.067 0.000 0.760 78 L CB -1.005 41.108 42.059 0.090 0.000 0.910 78 L HN 0.155 nan 8.230 nan 0.000 0.437 79 E N -0.115 120.131 120.200 0.076 0.000 2.085 79 E HA -0.161 4.189 4.350 0.000 0.000 0.194 79 E C 2.200 178.827 176.600 0.046 0.000 0.994 79 E CA 1.698 58.136 56.400 0.063 0.000 0.801 79 E CB -0.178 29.564 29.700 0.069 0.000 0.743 79 E HN 0.573 nan 8.360 nan 0.000 0.453 80 S N 0.565 116.290 115.700 0.042 0.000 2.428 80 S HA -0.095 4.376 4.470 0.000 0.000 0.230 80 S C 1.093 175.711 174.600 0.029 0.000 1.014 80 S CA 1.032 59.251 58.200 0.032 0.000 0.957 80 S CB -0.132 63.085 63.200 0.027 0.000 0.784 80 S HN 0.261 nan 8.310 nan 0.000 0.499 81 D N 1.530 121.950 120.400 0.033 0.000 2.183 81 D HA -0.006 4.634 4.640 0.000 0.000 0.203 81 D C 1.852 178.172 176.300 0.033 0.000 0.969 81 D CA 0.320 54.339 54.000 0.032 0.000 0.842 81 D CB -0.385 40.436 40.800 0.035 0.000 0.957 81 D HN 0.291 nan 8.370 nan 0.000 0.484 82 L N 0.730 121.976 121.223 0.038 0.000 1.994 82 L HA -0.190 4.150 4.340 0.000 0.000 0.208 82 L C 1.885 178.773 176.870 0.030 0.000 1.071 82 L CA 1.809 56.672 54.840 0.038 0.000 0.745 82 L CB -0.687 41.397 42.059 0.042 0.000 0.892 82 L HN -0.055 nan 8.230 nan 0.000 0.431 83 Q N -0.057 119.760 119.800 0.027 0.000 2.016 83 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 83 Q C 2.214 178.226 176.000 0.019 0.000 0.978 83 Q CA 1.452 57.268 55.803 0.022 0.000 0.833 83 Q CB -0.810 27.941 28.738 0.021 0.000 0.895 83 Q HN 0.685 nan 8.270 nan 0.000 0.427 84 G N 1.359 110.171 108.800 0.019 0.000 2.446 84 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 84 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 84 G C 1.405 176.314 174.900 0.016 0.000 1.168 84 G CA 0.876 45.986 45.100 0.016 0.000 0.771 84 G HN 0.209 nan 8.290 nan 0.000 0.551 85 L N 0.121 121.355 121.223 0.018 0.000 1.970 85 L HA -0.010 4.330 4.340 0.000 0.000 0.212 85 L C 2.647 179.527 176.870 0.016 0.000 1.071 85 L CA 1.691 56.542 54.840 0.018 0.000 0.751 85 L CB -0.803 41.269 42.059 0.021 0.000 0.889 85 L HN 0.179 nan 8.230 nan 0.000 0.432 86 L N -0.182 121.052 121.223 0.018 0.000 2.064 86 L HA -0.312 4.028 4.340 0.000 0.000 0.216 86 L C 2.396 179.274 176.870 0.013 0.000 1.077 86 L CA 2.117 56.966 54.840 0.016 0.000 0.766 86 L CB -0.618 41.452 42.059 0.017 0.000 0.890 86 L HN 0.472 nan 8.230 nan 0.000 0.435 87 E N -1.021 119.186 120.200 0.013 0.000 1.999 87 E HA -0.151 4.199 4.350 0.000 0.000 0.194 87 E C 1.490 178.096 176.600 0.009 0.000 0.995 87 E CA 0.916 57.323 56.400 0.010 0.000 0.825 87 E CB -0.293 29.413 29.700 0.010 0.000 0.777 87 E HN 0.216 nan 8.360 nan 0.000 0.459 88 L N 1.026 122.255 121.223 0.009 0.000 2.713 88 L HA 0.082 4.422 4.340 0.000 0.000 0.245 88 L C 1.599 178.474 176.870 0.008 0.000 1.169 88 L CA 0.991 55.836 54.840 0.008 0.000 0.962 88 L CB -1.137 40.927 42.059 0.008 0.000 1.161 88 L HN 0.330 nan 8.230 nan 0.000 0.427 89 M N -1.893 117.712 119.600 0.009 0.000 2.638 89 M HA 0.072 4.552 4.480 0.000 0.000 0.256 89 M C 1.837 178.142 176.300 0.008 0.000 1.282 89 M CA 0.491 55.796 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 -0.058 nan 8.290 nan 0.000 0.523 90 E N 1.957 122.161 120.200 0.008 0.000 2.049 90 E HA -0.144 4.206 4.350 0.000 0.000 0.198 90 E C 0.175 176.779 176.600 0.005 0.000 1.007 90 E CA 1.258 57.662 56.400 0.007 0.000 0.809 90 E CB 0.233 29.937 29.700 0.007 0.000 0.749 90 E HN 0.546 nan 8.360 nan 0.000 0.450 91 E N -0.479 119.724 120.200 0.005 0.000 2.313 91 E HA 0.387 4.737 4.350 0.000 0.000 0.280 91 E C -1.674 174.928 176.600 0.003 0.000 0.898 91 E CA -0.508 55.894 56.400 0.004 0.000 0.803 91 E CB 0.539 30.241 29.700 0.003 0.000 1.286 91 E HN 0.047 nan 8.360 nan 0.000 0.401 92 L N 5.616 126.840 121.223 0.003 0.000 3.546 92 L HA 0.305 4.645 4.340 0.000 0.000 0.258 92 L C -2.666 174.205 176.870 0.002 0.000 0.984 92 L CA -0.494 54.347 54.840 0.002 0.000 1.078 92 L CB 1.763 43.824 42.059 0.003 0.000 1.801 92 L HN 0.318 nan 8.230 nan 0.000 0.497 93 P HA 0.484 nan 4.420 nan 0.000 0.267 93 P C 0.045 177.345 177.300 0.001 0.000 1.289 93 P CA 0.791 63.892 63.100 0.001 0.000 0.866 93 P CB 1.139 32.839 31.700 0.000 0.000 1.309 94 A N -1.273 121.548 122.820 0.001 0.000 1.749 94 A HA 0.217 4.537 4.320 0.000 0.000 0.187 94 A C 1.496 179.081 177.584 0.001 0.000 1.742 94 A CA 0.256 52.294 52.037 0.001 0.000 1.133 94 A CB -0.146 18.855 19.000 0.001 0.000 0.996 94 A HN 0.032 nan 8.150 nan 0.000 0.585 95 E N -0.192 120.009 120.200 0.002 0.000 3.400 95 E HA 0.095 4.445 4.350 0.000 0.000 0.525 95 E C 1.298 177.899 176.600 0.003 0.000 0.243 95 E CA 0.522 56.923 56.400 0.002 0.000 3.036 95 E CB -0.012 29.689 29.700 0.002 0.000 2.308 95 E HN 0.290 nan 8.360 nan 0.000 0.376 96 E N -0.062 120.140 120.200 0.003 0.000 2.396 96 E HA -0.194 4.156 4.350 0.000 0.000 0.200 96 E C 1.752 178.354 176.600 0.004 0.000 1.023 96 E CA 0.941 57.343 56.400 0.004 0.000 0.857 96 E CB 0.017 29.719 29.700 0.004 0.000 0.775 96 E HN 0.118 nan 8.360 nan 0.000 0.525 97 R N -0.051 120.452 120.500 0.004 0.000 2.093 97 R HA 0.060 4.400 4.340 0.000 0.000 0.224 97 R C 1.885 178.188 176.300 0.004 0.000 1.101 97 R CA 1.385 57.487 56.100 0.004 0.000 0.979 97 R CB -0.207 30.095 30.300 0.004 0.000 0.877 97 R HN 0.296 nan 8.270 nan 0.000 0.441 98 E N -0.542 119.660 120.200 0.003 0.000 2.481 98 E HA 0.039 4.389 4.350 0.000 0.000 0.195 98 E C 1.278 177.880 176.600 0.003 0.000 1.047 98 E CA 0.494 56.895 56.400 0.003 0.000 0.867 98 E CB 0.178 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 0.934 123.757 122.820 0.004 0.000 1.930 99 A HA -0.059 4.261 4.320 0.000 0.000 0.215 99 A C 2.065 179.652 177.584 0.005 0.000 1.176 99 A CA 0.716 52.755 52.037 0.004 0.000 0.632 99 A CB -0.412 18.590 19.000 0.004 0.000 0.819 99 A HN 0.432 nan 8.150 nan 0.000 0.445 100 L N -1.869 119.357 121.223 0.006 0.000 2.418 100 L HA 0.034 4.374 4.340 0.000 0.000 0.218 100 L C 1.818 178.693 176.870 0.008 0.000 1.125 100 L CA 1.061 55.905 54.840 0.007 0.000 0.835 100 L CB -0.102 41.962 42.059 0.008 0.000 0.953 100 L HN 0.037 nan 8.230 nan 0.000 0.454 101 K N 0.829 121.233 120.400 0.006 0.000 2.031 101 K HA 0.039 4.359 4.320 0.000 0.000 0.205 101 K C -0.454 176.149 176.600 0.006 0.000 1.049 101 K CA 1.194 57.485 56.287 0.006 0.000 0.939 101 K CB -1.552 30.951 32.500 0.005 0.000 0.717 101 K HN 0.386 nan 8.250 nan 0.000 0.438 102 P HA 0.007 nan 4.420 nan 0.000 0.245 102 P C 0.565 177.868 177.300 0.006 0.000 1.212 102 P CA 0.664 63.767 63.100 0.005 0.000 0.774 102 P CB 0.152 31.855 31.700 0.004 0.000 0.999 103 E N -0.443 119.761 120.200 0.007 0.000 2.285 103 E HA 0.022 4.372 4.350 0.000 0.000 0.194 103 E C 1.383 177.989 176.600 0.010 0.000 0.997 103 E CA 0.710 57.115 56.400 0.008 0.000 0.845 103 E CB -0.331 29.374 29.700 0.008 0.000 0.782 103 E HN 0.282 nan 8.360 nan 0.000 0.491 104 L N 1.359 122.588 121.223 0.011 0.000 2.607 104 L HA 0.026 4.366 4.340 0.000 0.000 0.228 104 L C 2.046 178.923 176.870 0.012 0.000 1.123 104 L CA 0.717 55.565 54.840 0.013 0.000 0.890 104 L CB -0.460 41.608 42.059 0.016 0.000 1.103 104 L HN 0.149 nan 8.230 nan 0.000 0.468 105 E N 0.333 120.538 120.200 0.008 0.000 2.107 105 E HA -0.220 4.130 4.350 0.000 0.000 0.191 105 E C 1.828 178.432 176.600 0.006 0.000 0.982 105 E CA 1.299 57.703 56.400 0.006 0.000 0.809 105 E CB -0.234 29.469 29.700 0.004 0.000 0.756 105 E HN 0.405 nan 8.360 nan 0.000 0.459 106 E N 0.270 120.474 120.200 0.007 0.000 2.152 106 E HA -0.080 4.270 4.350 0.000 0.000 0.192 106 E C 1.837 178.441 176.600 0.007 0.000 0.983 106 E CA 0.882 57.286 56.400 0.005 0.000 0.818 106 E CB -0.162 29.541 29.700 0.005 0.000 0.758 106 E HN 0.408 nan 8.360 nan 0.000 0.467 107 A N 0.634 123.461 122.820 0.011 0.000 2.119 107 A HA 0.054 4.374 4.320 0.000 0.000 0.217 107 A C 2.138 179.734 177.584 0.020 0.000 1.153 107 A CA 1.217 53.264 52.037 0.016 0.000 0.692 107 A CB -0.245 18.768 19.000 0.021 0.000 0.799 107 A HN 0.339 nan 8.150 nan 0.000 0.458 108 A N -0.339 122.491 122.820 0.015 0.000 1.975 108 A HA 0.070 4.390 4.320 0.000 0.000 0.215 108 A C 1.911 179.502 177.584 0.011 0.000 1.170 108 A CA 1.411 53.457 52.037 0.016 0.000 0.656 108 A CB -0.150 18.856 19.000 0.010 0.000 0.821 108 A HN 0.375 nan 8.150 nan 0.000 0.449 109 K N 0.123 120.524 120.400 0.003 0.000 2.418 109 K HA 0.080 4.400 4.320 0.000 0.000 0.195 109 K C 1.563 178.151 176.600 -0.020 0.000 1.035 109 K CA 0.691 56.972 56.287 -0.010 0.000 1.003 109 K CB 0.121 32.615 32.500 -0.009 0.000 0.793 109 K HN 0.433 nan 8.250 nan 0.000 0.494 110 K N 0.113 120.511 120.400 -0.004 0.000 2.262 110 K HA 0.072 4.392 4.320 0.000 0.000 0.200 110 K C 1.759 178.367 176.600 0.014 0.000 1.049 110 K CA 0.316 56.601 56.287 -0.003 0.000 0.979 110 K CB 0.115 32.617 32.500 0.004 0.000 0.773 110 K HN 0.091 nan 8.250 nan 0.000 0.474 111 L N 1.822 123.064 121.223 0.032 0.000 2.083 111 L HA -0.215 4.125 4.340 0.000 0.000 0.209 111 L C 2.345 179.257 176.870 0.070 0.000 1.083 111 L CA 1.462 56.344 54.840 0.069 0.000 0.752 111 L CB -0.247 41.856 42.059 0.074 0.000 0.899 111 L HN 0.279 nan 8.230 nan 0.000 0.433 112 D N 0.003 120.410 120.400 0.011 0.000 2.092 112 D HA -0.289 4.351 4.640 0.000 0.000 0.193 112 D C 1.807 178.005 176.300 -0.171 0.000 0.994 112 D CA 1.862 55.821 54.000 -0.069 0.000 0.828 112 D CB 0.117 40.835 40.800 -0.137 0.000 0.963 112 D HN 0.352 nan 8.370 nan 0.000 0.450 113 E N 0.035 120.153 120.200 -0.137 0.000 2.097 113 E HA -0.171 4.179 4.350 0.000 0.000 0.196 113 E C 1.952 178.541 176.600 -0.018 0.000 1.000 113 E CA 0.639 56.979 56.400 -0.101 0.000 0.804 113 E CB -0.456 29.211 29.700 -0.055 0.000 0.740 113 E HN 0.269 nan 8.360 nan 0.000 0.454 114 L N -0.231 121.008 121.223 0.026 0.000 1.989 114 L HA -0.221 4.119 4.340 0.000 0.000 0.211 114 L C 2.163 179.091 176.870 0.097 0.000 1.071 114 L CA 1.930 56.807 54.840 0.061 0.000 0.749 114 L CB -0.891 41.234 42.059 0.110 0.000 0.890 114 L HN 0.256 nan 8.230 nan 0.000 0.431 115 Y N -0.162 120.168 120.300 0.051 0.000 2.145 115 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 115 Y C 2.644 178.579 175.900 0.058 0.000 1.145 115 Y CA 2.236 60.378 58.100 0.070 0.000 1.148 115 Y CB -0.629 37.910 38.460 0.132 0.000 0.981 115 Y HN 0.445 nan 8.280 nan 0.000 0.507 116 H N -1.267 117.723 119.070 -0.132 0.000 2.422 116 H HA -0.185 4.372 4.556 0.000 0.000 0.298 116 H C 1.639 176.801 175.328 -0.277 0.000 1.098 116 H CA 1.032 56.938 56.048 -0.236 0.000 1.315 116 H CB 0.182 29.905 29.762 -0.066 0.000 1.382 116 H HN 0.332 nan 8.280 nan 0.000 0.523 117 Q N -0.265 119.491 119.800 -0.075 0.000 2.435 117 Q HA -0.055 4.285 4.340 0.000 0.000 0.207 117 Q C 2.172 178.056 176.000 -0.193 0.000 0.956 117 Q CA 1.216 56.949 55.803 -0.117 0.000 0.917 117 Q CB 0.198 28.891 28.738 -0.075 0.000 0.997 117 Q HN 0.580 nan 8.270 nan 0.000 0.497 118 T N -3.560 110.825 114.554 -0.281 0.000 3.040 118 T HA 0.127 4.477 4.350 0.000 0.000 0.252 118 T C 1.548 175.978 174.700 -0.451 0.000 1.064 118 T CA 0.081 61.992 62.100 -0.316 0.000 1.110 118 T CB -0.026 68.669 68.868 -0.287 0.000 0.921 118 T HN 0.240 nan 8.240 nan 0.000 0.480 119 L N 0.049 120.879 121.223 -0.655 0.000 2.200 119 L HA 0.487 4.827 4.340 0.000 0.000 0.200 119 L C 2.290 178.630 176.870 -0.883 0.000 1.072 119 L CA 0.408 54.734 54.840 -0.856 0.000 0.787 119 L CB -0.272 41.219 42.059 -0.948 0.000 0.957 119 L HN 0.233 nan 8.230 nan 0.000 0.459 120 L N 0.778 121.660 121.223 -0.568 0.000 2.447 120 L HA -0.160 4.180 4.340 0.000 0.000 0.225 120 L C 0.500 177.178 176.870 -0.319 0.000 1.148 120 L CA 0.983 55.587 54.840 -0.393 0.000 0.808 120 L CB -0.460 41.444 42.059 -0.259 0.000 0.928 120 L HN 0.387 nan 8.230 nan 0.000 0.448 121 N N -0.245 118.240 118.700 -0.359 0.000 2.509 121 N HA 0.147 4.887 4.740 0.000 0.000 0.239 121 N C -0.866 174.702 175.510 0.096 0.000 1.215 121 N CA 0.176 53.142 53.050 -0.141 0.000 0.882 121 N CB -0.145 38.288 38.487 -0.090 0.000 1.189 121 N HN 0.266 nan 8.380 nan 0.000 0.490 122 F N -0.484 119.419 119.950 -0.078 0.000 2.440 122 F HA 0.325 4.852 4.527 0.000 0.000 0.328 122 F C -0.884 174.818 175.800 -0.164 0.000 1.070 122 F CA -2.639 55.317 58.000 -0.074 0.000 1.011 122 F CB 1.240 40.244 39.000 0.007 0.000 1.226 122 F HN -0.029 nan 8.300 nan 0.000 0.491 123 P HA -0.182 nan 4.420 nan 0.000 0.216 123 P C 0.161 176.996 177.300 -0.776 0.000 1.154 123 P CA 1.813 64.619 63.100 -0.489 0.000 0.865 123 P CB 0.127 31.479 31.700 -0.581 0.000 0.789 124 H N -3.969 115.066 119.070 -0.058 0.000 3.043 124 H HA 0.435 4.991 4.556 0.000 0.000 0.244 124 H C 1.225 176.536 175.328 -0.029 0.000 1.199 124 H CA 0.103 56.092 56.048 -0.098 0.000 0.956 124 H CB 0.001 29.633 29.762 -0.217 0.000 2.305 124 H HN -0.002 nan 8.280 nan 0.000 0.665 125 A N 1.826 124.759 122.820 0.188 0.000 1.948 125 A HA -0.250 4.070 4.320 0.000 0.000 0.220 125 A C 2.379 180.076 177.584 0.189 0.000 1.177 125 A CA 2.066 54.285 52.037 0.304 0.000 0.636 125 A CB -0.131 18.973 19.000 0.173 0.000 0.815 125 A HN 0.475 nan 8.150 nan 0.000 0.449 126 E N 1.572 121.831 120.200 0.098 0.000 2.204 126 E HA -0.196 4.154 4.350 0.000 0.000 0.195 126 E C 0.802 177.464 176.600 0.102 0.000 0.990 126 E CA 1.412 57.853 56.400 0.069 0.000 0.821 126 E CB -0.596 29.121 29.700 0.028 0.000 0.750 126 E HN 0.812 nan 8.360 nan 0.000 0.477 127 K N 1.121 121.592 120.400 0.119 0.000 2.090 127 K HA 0.244 4.564 4.320 0.000 0.000 0.249 127 K C -0.176 176.518 176.600 0.157 0.000 0.995 127 K CA -0.887 55.461 56.287 0.102 0.000 0.914 127 K CB 0.576 33.111 32.500 0.059 0.000 1.057 127 K HN -0.274 nan 8.250 nan 0.000 0.462 128 N N -0.054 118.718 118.700 0.119 0.000 2.307 128 N HA 0.174 4.914 4.740 0.000 0.000 0.230 128 N C -0.578 175.045 175.510 0.189 0.000 1.297 128 N CA 0.043 53.185 53.050 0.152 0.000 0.884 128 N CB 0.376 38.911 38.487 0.080 0.000 1.115 128 N HN 0.782 nan 8.380 nan 0.000 0.436 129 A N -0.024 122.922 122.820 0.210 0.000 2.437 129 A HA 0.827 5.147 4.320 0.000 0.000 0.288 129 A C -0.900 176.764 177.584 0.134 0.000 1.201 129 A CA -0.659 51.517 52.037 0.232 0.000 0.795 129 A CB 1.058 20.205 19.000 0.245 0.000 1.359 129 A HN 0.559 nan 8.150 nan 0.000 0.435 130 I N 0.854 121.490 120.570 0.109 0.000 2.503 130 I HA 0.305 4.475 4.170 0.000 0.000 0.282 130 I C -1.012 175.098 176.117 -0.010 0.000 1.059 130 I CA -0.042 61.285 61.300 0.046 0.000 1.081 130 I CB 1.490 39.520 38.000 0.050 0.000 1.210 130 I HN 0.546 nan 8.210 nan 0.000 0.450 131 L N 6.388 127.574 121.223 -0.063 0.000 2.343 131 L HA 0.719 5.059 4.340 0.000 0.000 0.275 131 L C -0.099 176.673 176.870 -0.163 0.000 1.056 131 L CA -0.007 54.742 54.840 -0.151 0.000 0.804 131 L CB 1.766 43.688 42.059 -0.227 0.000 1.203 131 L HN 0.696 nan 8.230 nan 0.000 0.440 132 T N 2.206 116.641 114.554 -0.197 0.000 2.971 132 T HA 0.567 4.917 4.350 0.000 0.000 0.304 132 T C -0.697 173.855 174.700 -0.248 0.000 1.038 132 T CA -0.569 61.389 62.100 -0.237 0.000 1.007 132 T CB 1.030 69.807 68.868 -0.153 0.000 1.055 132 T HN 0.376 nan 8.240 nan 0.000 0.451 133 I N 2.589 122.975 120.570 -0.305 0.000 2.362 133 I HA 0.481 4.651 4.170 0.000 0.000 0.289 133 I C -0.207 175.801 176.117 -0.181 0.000 0.994 133 I CA -0.672 60.487 61.300 -0.234 0.000 1.158 133 I CB 1.960 39.820 38.000 -0.233 0.000 1.315 133 I HN 0.652 nan 8.210 nan 0.000 0.451 134 Q N 8.532 128.296 119.800 -0.059 0.000 2.294 134 Q HA 0.430 4.770 4.340 0.000 0.000 0.264 134 Q C -2.511 173.525 176.000 0.060 0.000 0.992 134 Q CA -1.802 54.034 55.803 0.056 0.000 0.747 134 Q CB 2.715 31.545 28.738 0.153 0.000 1.262 134 Q HN 0.295 nan 8.270 nan 0.000 0.452 135 P HA 0.137 nan 4.420 nan 0.000 0.272 135 P C -0.309 177.059 177.300 0.114 0.000 1.248 135 P CA 0.216 63.368 63.100 0.087 0.000 0.799 135 P CB 0.900 32.639 31.700 0.066 0.000 0.997 136 G N -1.836 107.052 108.800 0.148 0.000 2.896 136 G HA2 0.524 4.484 3.960 0.000 0.000 0.247 136 G HA3 0.524 4.484 3.960 0.000 0.000 0.247 136 G C -1.103 173.871 174.900 0.123 0.000 1.187 136 G CA -0.142 45.047 45.100 0.148 0.000 0.837 136 G HN 0.538 nan 8.290 nan 0.000 0.559 137 A N -0.938 121.946 122.820 0.107 0.000 2.580 137 A HA 0.488 4.808 4.320 0.000 0.000 0.244 137 A C 1.351 178.968 177.584 0.055 0.000 1.045 137 A CA 1.887 53.911 52.037 -0.021 0.000 0.761 137 A CB -0.535 18.299 19.000 -0.276 0.000 0.962 137 A HN 2.604 nan 8.150 nan 0.000 0.512 138 G N 1.021 109.790 108.800 -0.052 0.000 2.672 138 G HA2 0.398 4.358 3.960 0.000 0.000 0.197 138 G HA3 0.398 4.358 3.960 0.000 0.000 0.197 138 G C 1.509 176.342 174.900 -0.112 0.000 0.995 138 G CA 0.739 45.806 45.100 -0.054 0.000 0.754 138 G HN 2.823 nan 8.290 nan 0.000 0.505 139 G N -0.337 108.403 108.800 -0.100 0.000 2.575 139 G HA2 -0.117 3.843 3.960 0.000 0.000 0.267 139 G HA3 -0.117 3.843 3.960 0.000 0.000 0.267 139 G C 1.066 175.852 174.900 -0.191 0.000 1.264 139 G CA 1.271 46.290 45.100 -0.134 0.000 0.935 139 G HN 1.356 nan 8.290 nan 0.000 0.568 140 T N 0.043 114.428 114.554 -0.281 0.000 2.802 140 T HA -0.152 4.198 4.350 0.000 0.000 0.269 140 T C 2.008 176.305 174.700 -0.672 0.000 1.062 140 T CA 2.418 64.255 62.100 -0.439 0.000 1.133 140 T CB -0.249 68.302 68.868 -0.528 0.000 0.852 140 T HN 0.502 nan 8.240 nan 0.000 0.485 141 E N -0.100 119.746 120.200 -0.590 0.000 2.076 141 E HA 0.018 4.368 4.350 0.000 0.000 0.190 141 E C 2.431 178.996 176.600 -0.060 0.000 0.979 141 E CA 0.863 57.049 56.400 -0.357 0.000 0.807 141 E CB -0.226 29.400 29.700 -0.123 0.000 0.761 141 E HN 0.544 nan 8.360 nan 0.000 0.454 142 A N 1.003 123.797 122.820 -0.044 0.000 1.940 142 A HA -0.220 4.100 4.320 0.000 0.000 0.219 142 A C 2.569 180.225 177.584 0.120 0.000 1.176 142 A CA 1.729 53.819 52.037 0.088 0.000 0.631 142 A CB -1.109 17.944 19.000 0.087 0.000 0.814 142 A HN 0.604 nan 8.150 nan 0.000 0.446 143 C N -1.297 118.019 119.300 0.027 0.000 2.485 143 C HA 0.061 4.521 4.460 0.000 0.000 0.277 143 C C 2.176 177.204 174.990 0.064 0.000 1.376 143 C CA 0.976 60.014 59.018 0.033 0.000 1.759 143 C CB -0.896 26.839 27.740 -0.008 0.000 1.970 143 C HN 0.606 nan 8.230 nan 0.000 0.509 144 D N -0.279 120.174 120.400 0.088 0.000 2.178 144 D HA -0.168 4.472 4.640 0.000 0.000 0.201 144 D C 1.788 178.226 176.300 0.231 0.000 0.980 144 D CA 1.231 55.343 54.000 0.187 0.000 0.842 144 D CB -0.516 40.498 40.800 0.356 0.000 0.948 144 D HN 0.720 nan 8.370 nan 0.000 0.472 145 W N 1.239 122.542 121.300 0.005 0.000 2.453 145 W HA 0.223 4.883 4.660 0.000 0.000 0.289 145 W C 2.282 178.765 176.519 -0.060 0.000 1.215 145 W CA 1.551 58.873 57.345 -0.038 0.000 1.297 145 W CB -0.777 28.646 29.460 -0.062 0.000 1.113 145 W HN 0.031 nan 8.180 nan 0.000 0.551 146 A N 1.078 123.881 122.820 -0.028 0.000 1.927 146 A HA -0.308 4.012 4.320 0.000 0.000 0.220 146 A C 1.890 179.365 177.584 -0.181 0.000 1.185 146 A CA 2.435 54.368 52.037 -0.173 0.000 0.639 146 A CB -1.009 17.953 19.000 -0.063 0.000 0.820 146 A HN 0.589 nan 8.150 nan 0.000 0.451 147 E N -0.708 119.444 120.200 -0.079 0.000 2.152 147 E HA -0.124 4.226 4.350 0.000 0.000 0.192 147 E C 2.002 178.554 176.600 -0.080 0.000 0.983 147 E CA 1.117 57.482 56.400 -0.059 0.000 0.818 147 E CB -0.456 29.245 29.700 0.001 0.000 0.758 147 E HN 0.677 nan 8.360 nan 0.000 0.467 148 M N 0.666 120.215 119.600 -0.084 0.000 2.117 148 M HA -0.134 4.346 4.480 0.000 0.000 0.262 148 M C 2.193 178.350 176.300 -0.238 0.000 1.065 148 M CA 1.407 56.653 55.300 -0.089 0.000 1.114 148 M CB -0.332 32.310 32.600 0.071 0.000 1.361 148 M HN 0.096 nan 8.290 nan 0.000 0.408 149 L N -0.188 120.757 121.223 -0.463 0.000 2.141 149 L HA -0.144 4.196 4.340 0.000 0.000 0.209 149 L C 2.303 179.074 176.870 -0.165 0.000 1.094 149 L CA 0.706 55.266 54.840 -0.466 0.000 0.763 149 L CB -0.814 40.831 42.059 -0.690 0.000 0.908 149 L HN 0.334 nan 8.230 nan 0.000 0.437 150 L N 0.070 121.210 121.223 -0.138 0.000 1.955 150 L HA -0.278 4.062 4.340 0.000 0.000 0.213 150 L C 2.788 179.648 176.870 -0.018 0.000 1.072 150 L CA 1.999 56.806 54.840 -0.055 0.000 0.755 150 L CB -0.458 41.559 42.059 -0.070 0.000 0.888 150 L HN 0.217 nan 8.230 nan 0.000 0.432 151 R N -0.607 119.869 120.500 -0.040 0.000 2.105 151 R HA -0.218 4.122 4.340 0.000 0.000 0.239 151 R C 2.188 178.472 176.300 -0.028 0.000 1.135 151 R CA 1.960 58.049 56.100 -0.019 0.000 0.967 151 R CB -0.637 29.652 30.300 -0.018 0.000 0.861 151 R HN 0.501 nan 8.270 nan 0.000 0.442 152 M N -0.635 118.905 119.600 -0.101 0.000 2.180 152 M HA -0.277 4.203 4.480 0.000 0.000 0.260 152 M C 1.409 177.626 176.300 -0.139 0.000 1.071 152 M CA 1.904 57.097 55.300 -0.178 0.000 1.096 152 M CB -0.304 32.071 32.600 -0.375 0.000 1.276 152 M HN 0.125 nan 8.290 nan 0.000 0.426 153 Y N 0.726 120.993 120.300 -0.055 0.000 2.224 153 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 153 Y C 2.600 178.546 175.900 0.076 0.000 1.146 153 Y CA 2.030 60.116 58.100 -0.024 0.000 1.182 153 Y CB -1.366 37.032 38.460 -0.103 0.000 0.983 153 Y HN 0.387 nan 8.280 nan 0.000 0.524 154 T N -0.283 114.378 114.554 0.179 0.000 2.622 154 T HA -0.254 4.096 4.350 0.000 0.000 0.266 154 T C 2.009 176.791 174.700 0.137 0.000 1.047 154 T CA 1.774 63.956 62.100 0.136 0.000 1.159 154 T CB -0.311 68.601 68.868 0.073 0.000 0.863 154 T HN 0.233 nan 8.240 nan 0.000 0.422 155 R N -0.199 120.361 120.500 0.099 0.000 2.096 155 R HA -0.064 4.276 4.340 0.000 0.000 0.235 155 R C 2.230 178.587 176.300 0.096 0.000 1.127 155 R CA 1.324 57.468 56.100 0.073 0.000 0.968 155 R CB -0.450 29.874 30.300 0.039 0.000 0.861 155 R HN 0.476 nan 8.270 nan 0.000 0.440 156 F N 0.669 120.614 119.950 -0.009 0.000 2.126 156 F HA -0.189 4.338 4.527 0.000 0.000 0.299 156 F C 2.031 177.833 175.800 0.003 0.000 1.096 156 F CA 1.528 59.521 58.000 -0.011 0.000 1.255 156 F CB -0.344 38.653 39.000 -0.005 0.000 0.997 156 F HN 0.045 nan 8.300 nan 0.000 0.479 157 A N 0.066 123.014 122.820 0.212 0.000 1.933 157 A HA -0.203 4.117 4.320 0.000 0.000 0.218 157 A C 1.963 179.552 177.584 0.010 0.000 1.175 157 A CA 1.895 53.998 52.037 0.111 0.000 0.628 157 A CB -0.857 18.299 19.000 0.260 0.000 0.814 157 A HN 0.477 nan 8.150 nan 0.000 0.444 158 E N -0.186 120.026 120.200 0.020 0.000 2.058 158 E HA -0.157 4.193 4.350 0.000 0.000 0.194 158 E C 2.264 178.835 176.600 -0.048 0.000 0.997 158 E CA 1.492 57.901 56.400 0.014 0.000 0.801 158 E CB -0.208 29.501 29.700 0.015 0.000 0.746 158 E HN 0.622 nan 8.360 nan 0.000 0.450 159 R N -0.044 120.371 120.500 -0.141 0.000 2.073 159 R HA -0.067 4.273 4.340 0.000 0.000 0.229 159 R C 2.415 178.564 176.300 -0.252 0.000 1.120 159 R CA 1.220 57.209 56.100 -0.185 0.000 0.967 159 R CB -0.260 29.912 30.300 -0.213 0.000 0.862 159 R HN 0.233 nan 8.270 nan 0.000 0.436 160 Q N 0.804 120.320 119.800 -0.474 0.000 2.376 160 Q HA -0.131 4.209 4.340 0.000 0.000 0.211 160 Q C 0.118 176.042 176.000 -0.127 0.000 0.986 160 Q CA 1.227 56.747 55.803 -0.473 0.000 0.886 160 Q CB 0.055 28.276 28.738 -0.862 0.000 0.927 160 Q HN 0.512 nan 8.270 nan 0.000 0.457 161 G N 0.335 109.145 108.800 0.017 0.000 2.370 161 G HA2 -0.215 3.745 3.960 0.000 0.000 0.268 161 G HA3 -0.215 3.745 3.960 0.000 0.000 0.268 161 G C -0.744 174.466 174.900 0.518 0.000 1.122 161 G CA 0.048 45.269 45.100 0.202 0.000 0.963 161 G HN 0.204 nan 8.290 nan 0.000 0.500 162 F N -0.711 119.237 119.950 -0.003 0.000 2.576 162 F HA 0.600 5.127 4.527 0.000 0.000 0.313 162 F C 0.269 176.089 175.800 0.032 0.000 1.078 162 F CA -1.616 56.402 58.000 0.029 0.000 0.921 162 F CB 2.110 41.147 39.000 0.062 0.000 1.232 162 F HN 0.246 nan 8.300 nan 0.000 0.459 163 Q N 1.861 121.723 119.800 0.103 0.000 2.279 163 Q HA 0.559 4.899 4.340 0.000 0.000 0.256 163 Q C -1.577 174.482 176.000 0.097 0.000 0.937 163 Q CA -0.322 55.521 55.803 0.067 0.000 0.933 163 Q CB 1.296 30.034 28.738 0.001 0.000 1.189 163 Q HN 0.529 nan 8.270 nan 0.000 0.417 164 V N 5.373 125.341 119.914 0.091 0.000 2.328 164 V HA 0.214 4.334 4.120 0.000 0.000 0.278 164 V C -0.605 175.522 176.094 0.055 0.000 1.021 164 V CA -0.413 61.940 62.300 0.089 0.000 0.838 164 V CB 1.447 33.326 31.823 0.094 0.000 0.999 164 V HN 0.813 nan 8.190 nan 0.000 0.447 165 E N 3.588 123.817 120.200 0.048 0.000 2.055 165 E HA 0.247 4.597 4.350 0.000 0.000 0.274 165 E C -0.558 176.058 176.600 0.027 0.000 0.949 165 E CA -0.439 55.980 56.400 0.032 0.000 0.775 165 E CB 2.292 32.008 29.700 0.027 0.000 1.097 165 E HN 0.461 nan 8.360 nan 0.000 0.404 166 V N 5.779 125.706 119.914 0.022 0.000 2.397 166 V HA -0.040 4.080 4.120 0.000 0.000 0.262 166 V C 0.933 177.036 176.094 0.014 0.000 1.047 166 V CA 0.359 62.666 62.300 0.012 0.000 1.003 166 V CB 0.597 32.425 31.823 0.008 0.000 1.037 166 V HN 0.598 nan 8.190 nan 0.000 0.480 167 V N 5.320 125.242 119.914 0.013 0.000 2.379 167 V HA 0.072 4.192 4.120 0.000 0.000 0.245 167 V C 0.774 176.893 176.094 0.041 0.000 1.044 167 V CA 1.804 64.120 62.300 0.027 0.000 1.036 167 V CB -0.235 31.607 31.823 0.032 0.000 0.664 167 V HN 1.015 nan 8.190 nan 0.000 0.453 168 D N -1.547 118.877 120.400 0.040 0.000 2.837 168 D HA 0.494 5.134 4.640 0.000 0.000 0.220 168 D C -1.509 174.821 176.300 0.050 0.000 1.236 168 D CA -0.296 53.754 54.000 0.083 0.000 0.838 168 D CB 1.795 42.712 40.800 0.195 0.000 1.647 168 D HN 0.017 nan 8.370 nan 0.000 0.486 169 L N 2.078 123.346 121.223 0.075 0.000 2.434 169 L HA 0.752 5.092 4.340 0.000 0.000 0.260 169 L C -1.501 175.425 176.870 0.095 0.000 0.983 169 L CA -0.422 54.450 54.840 0.054 0.000 0.820 169 L CB 2.383 44.454 42.059 0.020 0.000 1.361 169 L HN 0.581 nan 8.230 nan 0.000 0.410 170 T N 4.096 118.712 114.554 0.103 0.000 3.348 170 T HA 0.435 4.785 4.350 0.000 0.000 0.328 170 T C -2.854 171.888 174.700 0.070 0.000 0.913 170 T CA -1.124 61.034 62.100 0.096 0.000 1.043 170 T CB 1.415 70.363 68.868 0.134 0.000 1.021 170 T HN 0.346 nan 8.240 nan 0.000 0.461 171 P HA 0.299 nan 4.420 nan 0.000 0.267 171 P C 0.654 177.974 177.300 0.034 0.000 1.200 171 P CA 0.202 63.324 63.100 0.037 0.000 0.772 171 P CB 0.652 32.370 31.700 0.031 0.000 0.855 172 G N 2.563 111.379 108.800 0.027 0.000 2.531 172 G HA2 0.377 4.337 3.960 0.000 0.000 0.281 172 G HA3 0.377 4.337 3.960 0.000 0.000 0.281 172 G C -1.470 173.436 174.900 0.009 0.000 1.382 172 G CA -1.001 44.108 45.100 0.015 0.000 1.045 172 G HN 0.285 nan 8.290 nan 0.000 0.533 173 P HA -0.105 nan 4.420 nan 0.000 0.202 173 P C 1.002 178.307 177.300 0.007 0.000 1.149 173 P CA 1.388 64.484 63.100 -0.006 0.000 0.931 173 P CB 0.230 31.915 31.700 -0.025 0.000 0.762 174 E N 0.109 120.309 120.200 0.000 0.000 2.033 174 E HA 0.207 4.557 4.350 0.000 0.000 0.197 174 E C 1.292 177.941 176.600 0.082 0.000 0.955 174 E CA 0.014 56.442 56.400 0.047 0.000 0.855 174 E CB -0.578 29.161 29.700 0.064 0.000 0.841 174 E HN 0.168 nan 8.360 nan 0.000 0.476 175 A N 1.065 123.942 122.820 0.096 0.000 2.475 175 A HA 0.335 4.655 4.320 0.000 0.000 0.239 175 A C 0.573 178.196 177.584 0.066 0.000 1.087 175 A CA 0.624 52.744 52.037 0.137 0.000 0.779 175 A CB 0.102 19.202 19.000 0.168 0.000 1.036 175 A HN 0.339 nan 8.150 nan 0.000 0.506 176 G N -0.111 108.731 108.800 0.070 0.000 3.102 176 G HA2 0.530 4.490 3.960 0.000 0.000 0.345 176 G HA3 0.530 4.490 3.960 0.000 0.000 0.345 176 G C -0.571 174.350 174.900 0.034 0.000 1.200 176 G CA -0.120 45.007 45.100 0.046 0.000 1.163 176 G HN 1.175 nan 8.290 nan 0.000 0.465 177 I N 1.776 122.364 120.570 0.030 0.000 2.772 177 I HA -0.030 4.140 4.170 0.000 0.000 0.274 177 I C -0.904 175.235 176.117 0.038 0.000 1.552 177 I CA -0.381 60.936 61.300 0.028 0.000 1.274 177 I CB 1.031 39.033 38.000 0.003 0.000 1.639 177 I HN 0.441 nan 8.210 nan 0.000 0.402 178 D N 5.629 126.068 120.400 0.064 0.000 2.348 178 D HA 0.027 4.667 4.640 0.000 0.000 0.211 178 D C -0.590 175.812 176.300 0.170 0.000 0.998 178 D CA 0.911 54.961 54.000 0.084 0.000 0.873 178 D CB 0.509 41.348 40.800 0.066 0.000 0.925 178 D HN 0.500 nan 8.370 nan 0.000 0.524 179 Y N -0.786 119.507 120.300 -0.012 0.000 2.687 179 Y HA 0.438 4.988 4.550 0.000 0.000 0.338 179 Y C -2.015 173.875 175.900 -0.017 0.000 1.189 179 Y CA -0.555 57.536 58.100 -0.015 0.000 1.097 179 Y CB 0.612 39.066 38.460 -0.010 0.000 1.342 179 Y HN -0.076 nan 8.280 nan 0.000 0.461 180 A N 3.877 126.218 122.820 -0.797 0.000 2.597 180 A HA 0.706 5.026 4.320 0.000 0.000 0.292 180 A C -2.044 175.118 177.584 -0.703 0.000 1.057 180 A CA -0.523 51.181 52.037 -0.555 0.000 0.674 180 A CB 2.194 21.044 19.000 -0.252 0.000 1.278 180 A HN 0.826 nan 8.150 nan 0.000 0.416 181 Q N 0.442 120.021 119.800 -0.369 0.000 2.391 181 Q HA 0.727 5.067 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 -0.554 55.103 55.803 -0.243 0.000 0.836 181 Q CB 2.234 30.876 28.738 -0.160 0.000 1.414 181 Q HN 1.163 nan 8.270 nan 0.000 0.397 182 I N 2.720 123.246 120.570 -0.075 0.000 3.095 182 I HA 0.542 4.712 4.170 0.000 0.000 0.310 182 I C -2.076 174.043 176.117 0.004 0.000 1.196 182 I CA -1.163 60.122 61.300 -0.026 0.000 0.985 182 I CB 2.321 40.309 38.000 -0.020 0.000 1.250 182 I HN 0.768 nan 8.210 nan 0.000 0.446 183 L N 7.433 128.674 121.223 0.030 0.000 2.401 183 L HA 0.413 4.753 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 -0.829 54.041 54.840 0.049 0.000 0.881 183 L CB 1.368 43.450 42.059 0.039 0.000 1.219 183 L HN 0.548 nan 8.230 nan 0.000 0.441 184 V N 1.801 121.784 119.914 0.116 0.000 2.377 184 V HA 0.227 4.347 4.120 0.000 0.000 0.254 184 V C 0.456 176.665 176.094 0.191 0.000 1.060 184 V CA -0.479 61.938 62.300 0.196 0.000 1.068 184 V CB -0.371 31.609 31.823 0.262 0.000 1.113 184 V HN 0.642 nan 8.190 nan 0.000 0.484 185 K N 3.911 124.373 120.400 0.104 0.000 2.298 185 K HA 0.671 4.991 4.320 0.000 0.000 0.280 185 K C 0.739 177.176 176.600 -0.273 0.000 1.032 185 K CA 0.571 56.843 56.287 -0.024 0.000 0.958 185 K CB 1.374 33.848 32.500 -0.043 0.000 0.978 185 K HN 1.061 nan 8.250 nan 0.000 0.472 186 G N 1.476 110.035 108.800 -0.403 0.000 2.534 186 G HA2 -0.006 3.954 3.960 0.000 0.000 0.142 186 G HA3 -0.006 3.954 3.960 0.000 0.000 0.142 186 G C -1.763 172.914 174.900 -0.372 0.000 1.178 186 G CA -0.498 44.014 45.100 -0.980 0.000 1.037 186 G HN 0.545 nan 8.290 nan 0.000 0.474 187 E N 0.235 120.341 120.200 -0.156 0.000 2.356 187 E HA 0.451 4.801 4.350 0.000 0.000 0.275 187 E C -0.002 176.817 176.600 0.364 0.000 0.904 187 E CA -0.260 56.223 56.400 0.138 0.000 0.757 187 E CB 1.019 30.760 29.700 0.068 0.000 1.232 187 E HN 0.863 nan 8.360 nan 0.000 0.442 188 N N 0.732 119.570 118.700 0.230 0.000 2.753 188 N HA -0.298 4.442 4.740 0.000 0.000 0.251 188 N C 0.910 176.588 175.510 0.281 0.000 1.097 188 N CA 0.874 54.040 53.050 0.194 0.000 0.786 188 N CB -1.024 37.511 38.487 0.079 0.000 1.137 188 N HN 0.650 nan 8.380 nan 0.000 0.566 189 A N -0.246 122.826 122.820 0.421 0.000 1.940 189 A HA -0.193 4.127 4.320 0.000 0.000 0.219 189 A C 1.757 179.509 177.584 0.279 0.000 1.176 189 A CA 1.745 54.039 52.037 0.428 0.000 0.631 189 A CB -0.546 18.748 19.000 0.491 0.000 0.814 189 A HN 0.608 nan 8.150 nan 0.000 0.446 190 Y N 0.163 120.571 120.300 0.179 0.000 2.176 190 Y HA 0.100 4.650 4.550 0.000 0.000 0.291 190 Y C 2.539 178.552 175.900 0.188 0.000 1.122 190 Y CA 1.379 59.571 58.100 0.154 0.000 1.128 190 Y CB -0.681 37.871 38.460 0.152 0.000 1.005 190 Y HN 0.257 nan 8.280 nan 0.000 0.509 191 G N 0.733 109.809 108.800 0.461 0.000 2.475 191 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 191 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 191 G C 1.451 176.479 174.900 0.214 0.000 1.125 191 G CA 1.178 46.539 45.100 0.435 0.000 0.755 191 G HN 0.348 nan 8.290 nan 0.000 0.565 192 L N -0.070 121.225 121.223 0.119 0.000 2.095 192 L HA 0.233 4.573 4.340 0.000 0.000 0.204 192 L C 2.852 179.757 176.870 0.058 0.000 1.080 192 L CA 1.025 55.922 54.840 0.094 0.000 0.759 192 L CB -0.974 41.175 42.059 0.150 0.000 0.914 192 L HN 0.238 nan 8.230 nan 0.000 0.439 193 L N -1.339 119.874 121.223 -0.017 0.000 2.341 193 L HA -0.060 4.280 4.340 0.000 0.000 0.214 193 L C 2.631 179.377 176.870 -0.207 0.000 1.115 193 L CA 0.560 55.326 54.840 -0.123 0.000 0.820 193 L CB -0.403 41.564 42.059 -0.154 0.000 0.944 193 L HN 0.276 nan 8.230 nan 0.000 0.452 194 S N 1.677 117.202 115.700 -0.292 0.000 2.393 194 S HA -0.141 4.329 4.470 0.000 0.000 0.235 194 S C -1.101 173.397 174.600 -0.170 0.000 1.061 194 S CA 1.443 59.407 58.200 -0.393 0.000 1.129 194 S CB -1.200 61.863 63.200 -0.227 0.000 1.011 194 S HN 0.197 nan 8.310 nan 0.000 0.436 195 P HA 0.349 nan 4.420 nan 0.000 0.218 195 P C -0.512 176.813 177.300 0.042 0.000 1.793 195 P CA 0.158 63.272 63.100 0.023 0.000 0.941 195 P CB 0.058 31.820 31.700 0.103 0.000 1.919 196 E N -0.871 119.331 120.200 0.003 0.000 2.801 196 E HA 0.203 4.553 4.350 0.000 0.000 0.212 196 E C 0.804 177.447 176.600 0.072 0.000 0.963 196 E CA -0.221 56.224 56.400 0.075 0.000 1.247 196 E CB 0.721 30.434 29.700 0.022 0.000 1.076 196 E HN 0.210 nan 8.360 nan 0.000 0.504 197 A N 0.849 123.677 122.820 0.013 0.000 2.238 197 A HA 0.552 4.872 4.320 0.000 0.000 0.276 197 A C 1.080 178.719 177.584 0.092 0.000 1.464 197 A CA 0.696 52.747 52.037 0.023 0.000 0.835 197 A CB -0.743 18.254 19.000 -0.005 0.000 1.277 197 A HN 0.287 nan 8.150 nan 0.000 0.534 198 G N -3.284 105.562 108.800 0.076 0.000 2.894 198 G HA2 0.079 4.039 3.960 0.000 0.000 0.247 198 G HA3 0.079 4.039 3.960 0.000 0.000 0.247 198 G C -0.080 174.928 174.900 0.180 0.000 1.442 198 G CA -0.327 44.827 45.100 0.090 0.000 0.897 198 G HN 1.584 nan 8.290 nan 0.000 0.550 199 V N 1.067 121.093 119.914 0.187 0.000 3.214 199 V HA 0.541 4.661 4.120 0.000 0.000 0.306 199 V C 0.618 176.899 176.094 0.312 0.000 1.078 199 V CA -0.166 62.331 62.300 0.328 0.000 1.077 199 V CB 1.473 33.511 31.823 0.358 0.000 1.121 199 V HN 0.792 nan 8.190 nan 0.000 0.468 200 H N 1.517 120.803 119.070 0.359 0.000 2.782 200 H HA 0.415 4.971 4.556 0.000 0.000 0.347 200 H C -0.511 175.131 175.328 0.523 0.000 1.038 200 H CA -0.715 55.615 56.048 0.470 0.000 1.255 200 H CB 2.024 31.967 29.762 0.302 0.000 1.623 200 H HN 0.503 nan 8.280 nan 0.000 0.525 201 R N 2.999 123.718 120.500 0.365 0.000 2.410 201 R HA 0.312 4.652 4.340 0.000 0.000 0.288 201 R C -1.113 174.966 176.300 -0.368 0.000 1.051 201 R CA -0.614 55.373 56.100 -0.188 0.000 1.021 201 R CB 0.754 30.986 30.300 -0.114 0.000 1.032 201 R HN 0.344 nan 8.270 nan 0.000 0.481 202 L N 5.883 126.598 121.223 -0.847 0.000 2.446 202 L HA 0.408 4.748 4.340 0.000 0.000 0.268 202 L C -1.598 174.897 176.870 -0.624 0.000 0.975 202 L CA -0.602 53.591 54.840 -1.078 0.000 0.848 202 L CB 1.806 42.429 42.059 -2.393 0.000 1.225 202 L HN 0.435 nan 8.230 nan 0.000 0.410 203 V N 6.188 125.865 119.914 -0.395 0.000 2.547 203 V HA 0.794 4.914 4.120 0.000 0.000 0.299 203 V C -0.101 175.883 176.094 -0.184 0.000 1.040 203 V CA -0.567 61.596 62.300 -0.229 0.000 0.913 203 V CB 2.044 33.788 31.823 -0.131 0.000 0.992 203 V HN 0.949 nan 8.190 nan 0.000 0.449 204 R N 3.255 123.689 120.500 -0.110 0.000 3.139 204 R HA 0.338 4.678 4.340 0.000 0.000 0.287 204 R C -3.407 172.881 176.300 -0.020 0.000 0.978 204 R CA -1.371 54.688 56.100 -0.068 0.000 0.837 204 R CB 1.071 31.317 30.300 -0.091 0.000 1.330 204 R HN 0.401 nan 8.270 nan 0.000 0.527 205 P HA -0.014 nan 4.420 nan 0.000 0.271 205 P C -0.435 176.895 177.300 0.050 0.000 1.220 205 P CA 0.098 63.212 63.100 0.022 0.000 0.768 205 P CB 1.356 33.058 31.700 0.005 0.000 0.848 206 S N 4.790 120.567 115.700 0.129 0.000 2.481 206 S HA 0.191 4.661 4.470 0.000 0.000 0.276 206 S C -1.145 173.488 174.600 0.055 0.000 1.247 206 S CA -1.467 56.822 58.200 0.148 0.000 1.053 206 S CB -0.082 63.243 63.200 0.208 0.000 0.925 206 S HN 0.308 nan 8.310 nan 0.000 0.491 207 P HA 0.016 nan 4.420 nan 0.000 0.239 207 P C 0.217 177.195 177.300 -0.537 0.000 1.184 207 P CA 0.745 63.635 63.100 -0.350 0.000 0.760 207 P CB -0.142 31.237 31.700 -0.536 0.000 0.884 208 F N -0.900 119.043 119.950 -0.013 0.000 2.712 208 F HA 0.232 4.759 4.527 0.000 0.000 0.297 208 F C 1.043 176.829 175.800 -0.023 0.000 1.114 208 F CA -0.525 57.461 58.000 -0.023 0.000 1.305 208 F CB -0.401 38.575 39.000 -0.040 0.000 1.086 208 F HN -0.185 nan 8.300 nan 0.000 0.599 209 D N 0.979 121.466 120.400 0.144 0.000 2.390 209 D HA 0.277 4.917 4.640 0.000 0.000 0.249 209 D C 1.156 177.498 176.300 0.069 0.000 1.144 209 D CA 0.276 54.338 54.000 0.102 0.000 0.880 209 D CB 1.673 42.568 40.800 0.159 0.000 1.182 209 D HN 0.155 nan 8.370 nan 0.000 0.451 210 A N 2.785 125.639 122.820 0.058 0.000 2.119 210 A HA -0.046 4.274 4.320 0.000 0.000 0.217 210 A C 1.902 179.507 177.584 0.035 0.000 1.153 210 A CA 0.936 52.995 52.037 0.038 0.000 0.692 210 A CB 0.070 19.090 19.000 0.033 0.000 0.799 210 A HN 0.497 nan 8.150 nan 0.000 0.458 211 S N -2.172 113.559 115.700 0.051 0.000 2.497 211 S HA 0.372 4.842 4.470 0.000 0.000 0.221 211 S C 1.510 176.134 174.600 0.040 0.000 1.037 211 S CA 0.661 58.886 58.200 0.042 0.000 0.920 211 S CB 0.352 63.580 63.200 0.048 0.000 0.800 211 S HN 1.542 nan 8.310 nan 0.000 0.505 212 G N 3.066 111.903 108.800 0.062 0.000 2.159 212 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 212 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 212 G C 0.164 175.094 174.900 0.050 0.000 0.977 212 G CA 0.173 45.305 45.100 0.053 0.000 0.652 212 G HN 0.636 nan 8.290 nan 0.000 0.531 213 R N -0.013 120.512 120.500 0.040 0.000 2.827 213 R HA 0.425 4.765 4.340 0.000 0.000 0.269 213 R C 0.351 176.587 176.300 -0.107 0.000 1.048 213 R CA -0.294 55.773 56.100 -0.055 0.000 1.173 213 R CB 0.595 30.821 30.300 -0.124 0.000 1.070 213 R HN 0.303 nan 8.270 nan 0.000 0.498 214 R N 1.023 121.430 120.500 -0.154 0.000 2.522 214 R HA 0.072 4.412 4.340 0.000 0.000 0.284 214 R C -0.356 175.771 176.300 -0.289 0.000 1.032 214 R CA 0.414 56.432 56.100 -0.136 0.000 1.049 214 R CB 0.286 30.534 30.300 -0.087 0.000 0.956 214 R HN 0.519 nan 8.270 nan 0.000 0.422 215 H N 1.060 120.111 119.070 -0.033 0.000 2.934 215 H HA 0.158 4.714 4.556 0.000 0.000 0.340 215 H C -0.594 174.683 175.328 -0.084 0.000 1.008 215 H CA -0.507 55.515 56.048 -0.043 0.000 1.317 215 H CB 2.029 31.773 29.762 -0.030 0.000 1.670 215 H HN 0.529 nan 8.280 nan 0.000 0.516 216 T N 2.618 117.204 114.554 0.054 0.000 2.907 216 T HA 0.397 4.747 4.350 0.000 0.000 0.298 216 T C 0.364 175.032 174.700 -0.053 0.000 1.017 216 T CA -0.468 61.600 62.100 -0.052 0.000 1.118 216 T CB 0.699 69.613 68.868 0.076 0.000 0.948 216 T HN 0.628 nan 8.240 nan 0.000 0.531 217 S N 1.143 116.674 115.700 -0.283 0.000 2.564 217 S HA 0.805 5.275 4.470 0.000 0.000 0.274 217 S C -1.576 172.893 174.600 -0.217 0.000 1.124 217 S CA -1.040 57.116 58.200 -0.073 0.000 0.869 217 S CB 1.138 64.302 63.200 -0.060 0.000 1.105 217 S HN 0.436 nan 8.310 nan 0.000 0.472 218 F N 0.492 120.565 119.950 0.205 0.000 2.539 218 F HA 0.813 5.340 4.527 0.000 0.000 0.318 218 F C 0.297 176.296 175.800 0.332 0.000 1.135 218 F CA -0.622 57.584 58.000 0.343 0.000 0.915 218 F CB 2.081 41.266 39.000 0.308 0.000 1.176 218 F HN 1.020 nan 8.300 nan 0.000 0.440 219 A N 1.418 124.544 122.820 0.510 0.000 2.356 219 A HA 0.907 5.227 4.320 0.000 0.000 0.323 219 A C -0.154 177.542 177.584 0.188 0.000 1.119 219 A CA -0.542 51.627 52.037 0.219 0.000 0.790 219 A CB 1.150 20.111 19.000 -0.064 0.000 1.273 219 A HN 0.933 nan 8.150 nan 0.000 0.452 220 G N -0.683 108.179 108.800 0.103 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 -1.193 173.706 174.900 -0.001 0.000 1.142 220 G CA -0.450 44.710 45.100 0.100 0.000 0.902 220 G HN 0.968 nan 8.290 nan 0.000 0.491 221 V N 0.396 120.322 119.914 0.020 0.000 2.932 221 V HA 0.641 4.761 4.120 0.000 0.000 0.307 221 V C -0.533 175.528 176.094 -0.056 0.000 1.147 221 V CA -0.707 61.542 62.300 -0.085 0.000 0.951 221 V CB 2.143 33.866 31.823 -0.166 0.000 1.031 221 V HN 0.937 nan 8.190 nan 0.000 0.426 222 E N 1.778 121.915 120.200 -0.105 0.000 2.433 222 E HA 0.854 5.204 4.350 0.000 0.000 0.278 222 E C -2.206 174.329 176.600 -0.108 0.000 0.976 222 E CA -0.475 55.883 56.400 -0.071 0.000 0.793 222 E CB 2.853 32.541 29.700 -0.019 0.000 1.311 222 E HN 0.405 nan 8.360 nan 0.000 0.460 223 V N 2.925 122.793 119.914 -0.076 0.000 2.969 223 V HA 0.633 4.753 4.120 0.000 0.000 0.304 223 V C -0.916 175.247 176.094 0.115 0.000 1.192 223 V CA -0.698 61.548 62.300 -0.089 0.000 0.962 223 V CB 2.099 33.745 31.823 -0.296 0.000 1.045 223 V HN 0.702 nan 8.190 nan 0.000 0.428 224 I N 5.030 125.759 120.570 0.265 0.000 2.785 224 I HA 0.480 4.650 4.170 0.000 0.000 0.293 224 I C -2.369 173.929 176.117 0.302 0.000 1.446 224 I CA -1.562 59.984 61.300 0.411 0.000 1.028 224 I CB 3.119 41.217 38.000 0.162 0.000 1.349 224 I HN 0.505 nan 8.210 nan 0.000 0.438 225 P HA 0.082 nan 4.420 nan 0.000 0.262 225 P C -1.263 176.014 177.300 -0.039 0.000 1.339 225 P CA 0.726 63.806 63.100 -0.032 0.000 0.706 225 P CB 0.154 31.672 31.700 -0.302 0.000 1.424 226 E N -2.309 117.819 120.200 -0.119 0.000 2.393 226 E HA 0.482 4.832 4.350 0.000 0.000 0.282 226 E C -1.152 175.376 176.600 -0.120 0.000 1.096 226 E CA -0.880 55.470 56.400 -0.083 0.000 0.866 226 E CB 1.227 30.906 29.700 -0.035 0.000 1.232 226 E HN 0.194 nan 8.360 nan 0.000 0.431 227 V N -2.016 117.848 119.914 -0.084 0.000 3.076 227 V HA 0.578 4.698 4.120 0.000 0.000 0.311 227 V C -0.935 175.132 176.094 -0.044 0.000 1.461 227 V CA -0.434 61.817 62.300 -0.082 0.000 1.029 227 V CB 1.166 32.926 31.823 -0.104 0.000 1.061 227 V HN 0.975 nan 8.190 nan 0.000 0.474 228 D N -0.088 120.291 120.400 -0.035 0.000 2.494 228 D HA 0.731 5.371 4.640 0.000 0.000 0.256 228 D C -0.281 176.016 176.300 -0.006 0.000 1.197 228 D CA -0.034 53.957 54.000 -0.016 0.000 1.096 228 D CB 1.421 42.214 40.800 -0.012 0.000 1.191 228 D HN 0.761 nan 8.370 nan 0.000 0.608 229 E N -2.097 118.106 120.200 0.004 0.000 2.460 229 E HA 0.334 4.684 4.350 0.000 0.000 0.277 229 E C -0.719 175.893 176.600 0.019 0.000 1.010 229 E CA -0.471 55.940 56.400 0.017 0.000 0.838 229 E CB 1.318 31.038 29.700 0.034 0.000 1.448 229 E HN 0.448 nan 8.360 nan 0.000 0.462 230 E N 0.541 120.760 120.200 0.032 0.000 2.642 230 E HA 0.040 4.390 4.350 0.000 0.000 0.206 230 E C 1.218 177.845 176.600 0.044 0.000 0.939 230 E CA 0.997 57.415 56.400 0.030 0.000 1.372 230 E CB -0.503 29.208 29.700 0.018 0.000 1.334 230 E HN 0.325 nan 8.360 nan 0.000 0.709 231 V N 1.564 121.521 119.914 0.072 0.000 2.232 231 V HA -0.318 3.802 4.120 0.000 0.000 0.251 231 V C 2.177 178.303 176.094 0.054 0.000 1.048 231 V CA 2.304 64.662 62.300 0.095 0.000 1.029 231 V CB -1.185 30.708 31.823 0.116 0.000 0.658 231 V HN 0.086 nan 8.190 nan 0.000 0.464 232 E N 0.399 120.619 120.200 0.034 0.000 2.204 232 E HA -0.080 4.270 4.350 0.000 0.000 0.194 232 E C 2.343 178.959 176.600 0.025 0.000 0.989 232 E CA 1.385 57.797 56.400 0.021 0.000 0.824 232 E CB -0.597 29.109 29.700 0.010 0.000 0.756 232 E HN 0.643 nan 8.360 nan 0.000 0.477 233 V N 1.140 121.071 119.914 0.029 0.000 2.527 233 V HA -0.257 3.863 4.120 0.000 0.000 0.255 233 V C 2.445 178.565 176.094 0.043 0.000 1.081 233 V CA 1.497 63.816 62.300 0.031 0.000 1.092 233 V CB -0.763 31.077 31.823 0.030 0.000 0.673 233 V HN 0.092 nan 8.190 nan 0.000 0.470 234 V N -0.700 119.244 119.914 0.050 0.000 2.591 234 V HA -0.097 4.023 4.120 0.000 0.000 0.249 234 V C 2.073 178.221 176.094 0.090 0.000 1.053 234 V CA 1.130 63.480 62.300 0.083 0.000 1.068 234 V CB -0.518 31.341 31.823 0.060 0.000 0.689 234 V HN 0.466 nan 8.190 nan 0.000 0.462 235 L N 0.046 121.299 121.223 0.050 0.000 2.642 235 L HA -0.065 4.275 4.340 0.000 0.000 0.236 235 L C 1.125 178.025 176.870 0.050 0.000 1.169 235 L CA 0.549 55.417 54.840 0.047 0.000 0.851 235 L CB -0.671 41.401 42.059 0.022 0.000 0.968 235 L HN 0.243 nan 8.230 nan 0.000 0.453 236 K N 0.895 121.326 120.400 0.052 0.000 2.453 236 K HA -0.029 4.291 4.320 0.000 0.000 0.280 236 K C -1.339 175.285 176.600 0.041 0.000 1.045 236 K CA -1.032 55.278 56.287 0.039 0.000 1.059 236 K CB 0.949 33.470 32.500 0.035 0.000 0.901 236 K HN -0.193 nan 8.250 nan 0.000 0.475 237 P HA -0.281 nan 4.420 nan 0.000 0.214 237 P C 0.298 177.609 177.300 0.019 0.000 1.172 237 P CA 1.710 64.825 63.100 0.025 0.000 0.925 237 P CB 0.102 31.811 31.700 0.016 0.000 0.793 238 E N -0.058 120.148 120.200 0.012 0.000 2.393 238 E HA -0.218 4.132 4.350 0.000 0.000 0.201 238 E C 1.557 178.152 176.600 -0.009 0.000 1.025 238 E CA 1.395 57.796 56.400 0.002 0.000 0.856 238 E CB -1.155 28.545 29.700 0.000 0.000 0.771 238 E HN 0.482 nan 8.360 nan 0.000 0.526 239 E N 0.573 120.770 120.200 -0.004 0.000 2.086 239 E HA 0.069 4.419 4.350 0.000 0.000 0.190 239 E C 1.027 177.585 176.600 -0.070 0.000 0.975 239 E CA 0.516 56.891 56.400 -0.041 0.000 0.813 239 E CB -0.093 29.601 29.700 -0.011 0.000 0.768 239 E HN 0.411 nan 8.360 nan 0.000 0.457 240 L N -1.105 120.119 121.223 0.002 0.000 2.400 240 L HA 0.568 4.908 4.340 0.000 0.000 0.264 240 L C -0.034 176.842 176.870 0.009 0.000 1.061 240 L CA -1.088 53.764 54.840 0.019 0.000 0.799 240 L CB 1.153 43.274 42.059 0.104 0.000 1.240 240 L HN -0.200 nan 8.230 nan 0.000 0.461 241 R N 1.732 122.240 120.500 0.013 0.000 2.514 241 R HA 0.610 4.950 4.340 0.000 0.000 0.296 241 R C -1.794 174.515 176.300 0.015 0.000 1.012 241 R CA -0.559 55.545 56.100 0.007 0.000 0.897 241 R CB 1.628 31.927 30.300 -0.002 0.000 1.184 241 R HN 0.831 nan 8.270 nan 0.000 0.440 242 I N 3.863 124.440 120.570 0.013 0.000 2.362 242 I HA 0.280 4.450 4.170 0.000 0.000 0.289 242 I C -0.494 175.629 176.117 0.009 0.000 0.994 242 I CA -0.773 60.535 61.300 0.013 0.000 1.158 242 I CB 1.807 39.816 38.000 0.014 0.000 1.315 242 I HN 0.424 nan 8.210 nan 0.000 0.451 243 D N 5.661 126.066 120.400 0.009 0.000 2.185 243 D HA 0.510 5.150 4.640 0.000 0.000 0.247 243 D C -0.352 175.952 176.300 0.006 0.000 1.027 243 D CA -0.176 53.828 54.000 0.007 0.000 0.861 243 D CB 2.873 43.676 40.800 0.006 0.000 1.202 243 D HN 0.071 nan 8.370 nan 0.000 0.453 244 V N 2.168 122.085 119.914 0.005 0.000 2.994 244 V HA 0.761 4.881 4.120 0.000 0.000 0.318 244 V C 0.291 176.387 176.094 0.003 0.000 1.085 244 V CA -0.724 61.578 62.300 0.004 0.000 0.998 244 V CB 1.663 33.488 31.823 0.004 0.000 1.063 244 V HN 0.646 nan 8.190 nan 0.000 0.447 245 M N -0.102 119.499 119.600 0.003 0.000 2.958 245 M HA 0.592 5.072 4.480 0.000 0.000 0.265 245 M C -1.284 175.017 176.300 0.002 0.000 0.976 245 M CA -0.995 54.306 55.300 0.003 0.000 0.792 245 M CB 1.505 34.107 32.600 0.003 0.000 1.668 245 M HN 0.310 nan 8.290 nan 0.000 0.559 246 R N 1.522 122.023 120.500 0.002 0.000 2.698 246 R HA 0.636 4.976 4.340 0.000 0.000 0.266 246 R C 0.448 176.749 176.300 0.002 0.000 1.026 246 R CA 0.965 57.066 56.100 0.002 0.000 1.102 246 R CB 0.344 30.645 30.300 0.001 0.000 0.978 246 R HN 0.797 nan 8.270 nan 0.000 0.436 247 A N 1.471 124.292 122.820 0.002 0.000 2.267 247 A HA 0.495 4.815 4.320 0.000 0.000 0.276 247 A C -0.316 177.269 177.584 0.002 0.000 1.336 247 A CA 0.001 52.039 52.037 0.002 0.000 0.815 247 A CB 0.319 19.320 19.000 0.001 0.000 1.256 247 A HN 0.615 nan 8.150 nan 0.000 0.512 248 S N -2.572 113.129 115.700 0.002 0.000 2.599 248 S HA 0.722 5.192 4.470 0.000 0.000 0.287 248 S C 0.329 174.930 174.600 0.001 0.000 1.105 248 S CA 0.094 58.295 58.200 0.001 0.000 0.899 248 S CB 1.461 64.662 63.200 0.002 0.000 1.100 248 S HN 2.392 nan 8.310 nan 0.000 0.482 249 G N 2.521 111.322 108.800 0.001 0.000 2.525 249 G HA2 -0.161 3.799 3.960 0.000 0.000 0.248 249 G HA3 -0.161 3.799 3.960 0.000 0.000 0.248 249 G C -2.768 172.132 174.900 0.001 0.000 1.238 249 G CA -0.531 44.570 45.100 0.001 0.000 0.926 249 G HN 0.669 nan 8.290 nan 0.000 0.574 250 P HA 0.438 nan 4.420 nan 0.000 0.269 250 P C 0.706 178.006 177.300 0.000 0.000 1.215 250 P CA 1.395 64.495 63.100 0.000 0.000 0.780 250 P CB 0.895 32.595 31.700 0.000 0.000 0.898 251 G N -0.742 108.058 108.800 0.000 0.000 3.743 251 G HA2 0.279 4.239 3.960 0.000 0.000 0.220 251 G HA3 0.279 4.239 3.960 0.000 0.000 0.220 251 G C 0.532 175.432 174.900 0.000 0.000 0.914 251 G CA 0.773 45.873 45.100 0.000 0.000 0.851 251 G HN 0.911 nan 8.290 nan 0.000 0.573 252 G N 0.610 109.410 108.800 0.000 0.000 2.566 252 G HA2 -0.350 3.610 3.960 0.000 0.000 0.280 252 G HA3 -0.350 3.610 3.960 0.000 0.000 0.280 252 G C 0.859 175.759 174.900 0.000 0.000 1.225 252 G CA 1.275 46.376 45.100 0.000 0.000 0.966 252 G HN 1.017 nan 8.290 nan 0.000 0.560 253 Q N 0.420 120.220 119.800 0.000 0.000 2.234 253 Q HA -0.008 4.332 4.340 0.000 0.000 0.206 253 Q C 2.764 178.764 176.000 0.000 0.000 0.980 253 Q CA 2.457 58.260 55.803 0.000 0.000 0.869 253 Q CB -0.854 27.884 28.738 0.000 0.000 0.912 253 Q HN 0.946 nan 8.270 nan 0.000 0.436 254 G N -0.054 108.746 108.800 0.000 0.000 2.480 254 G HA2 -0.277 3.684 3.960 0.000 0.000 0.216 254 G HA3 -0.277 3.684 3.960 0.000 0.000 0.216 254 G C 1.355 176.255 174.900 0.000 0.000 1.200 254 G CA 0.806 45.906 45.100 0.000 0.000 0.782 254 G HN 0.341 nan 8.290 nan 0.000 0.554 255 V N 1.219 121.133 119.914 0.000 0.000 2.568 255 V HA -0.180 3.940 4.120 0.000 0.000 0.253 255 V C 2.572 178.666 176.094 0.001 0.000 1.072 255 V CA 2.324 64.624 62.300 0.001 0.000 1.084 255 V CB -0.505 31.319 31.823 0.001 0.000 0.676 255 V HN 0.317 nan 8.190 nan 0.000 0.469 256 N N 0.808 119.508 118.700 0.001 0.000 2.047 256 N HA -0.109 4.631 4.740 0.000 0.000 0.193 256 N C 1.765 177.276 175.510 0.001 0.000 1.055 256 N CA 2.329 55.380 53.050 0.001 0.000 0.847 256 N CB -0.962 37.525 38.487 0.001 0.000 1.038 256 N HN 0.673 nan 8.380 nan 0.000 0.427 257 T N -2.936 111.618 114.554 0.001 0.000 3.235 257 T HA 0.223 4.573 4.350 0.000 0.000 0.251 257 T C 0.135 174.835 174.700 0.001 0.000 1.060 257 T CA -0.179 61.921 62.100 0.001 0.000 0.949 257 T CB -0.305 68.563 68.868 0.000 0.000 1.020 257 T HN -0.124 nan 8.240 nan 0.000 0.564 258 T N 3.855 118.410 114.554 0.001 0.000 2.892 258 T HA 0.379 4.729 4.350 0.000 0.000 0.311 258 T C -1.231 173.469 174.700 0.001 0.000 1.033 258 T CA -0.892 61.208 62.100 0.001 0.000 0.991 258 T CB 1.133 70.001 68.868 0.001 0.000 0.981 258 T HN 0.494 nan 8.240 nan 0.000 0.457 259 D N 1.690 122.091 120.400 0.001 0.000 2.316 259 D HA 0.380 5.020 4.640 0.000 0.000 0.245 259 D C 0.398 176.699 176.300 0.002 0.000 1.171 259 D CA -0.705 53.296 54.000 0.002 0.000 0.856 259 D CB 1.062 41.863 40.800 0.002 0.000 1.090 259 D HN 0.254 nan 8.370 nan 0.000 0.476 260 S N 0.470 116.171 115.700 0.002 0.000 2.817 260 S HA 0.383 4.853 4.470 0.000 0.000 0.262 260 S C 0.564 175.166 174.600 0.002 0.000 1.051 260 S CA -0.395 57.806 58.200 0.002 0.000 1.185 260 S CB 0.623 63.824 63.200 0.001 0.000 1.152 260 S HN 0.753 nan 8.310 nan 0.000 0.653 261 A N 1.897 124.718 122.820 0.003 0.000 2.440 261 A HA 0.640 4.960 4.320 0.000 0.000 0.251 261 A C -0.127 177.459 177.584 0.004 0.000 1.089 261 A CA -0.001 52.038 52.037 0.003 0.000 0.779 261 A CB 0.273 19.275 19.000 0.003 0.000 1.022 261 A HN 0.239 nan 8.150 nan 0.000 0.492 262 V N 3.039 122.956 119.914 0.005 0.000 2.789 262 V HA 0.689 4.809 4.120 0.000 0.000 0.311 262 V C -0.022 176.077 176.094 0.008 0.000 1.073 262 V CA -0.780 61.523 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 0.970 nan 8.190 nan 0.000 0.426 263 R N 3.101 123.607 120.500 0.010 0.000 2.539 263 R HA 0.572 4.912 4.340 0.000 0.000 0.295 263 R C -1.519 174.792 176.300 0.017 0.000 1.138 263 R CA -0.382 55.726 56.100 0.013 0.000 0.936 263 R CB 1.936 32.243 30.300 0.012 0.000 1.182 263 R HN 0.694 nan 8.270 nan 0.000 0.459 264 V N 2.592 122.519 119.914 0.023 0.000 2.348 264 V HA 0.438 4.558 4.120 0.000 0.000 0.270 264 V C 0.148 176.269 176.094 0.045 0.000 1.037 264 V CA -0.779 61.541 62.300 0.032 0.000 0.872 264 V CB 1.112 32.956 31.823 0.035 0.000 1.002 264 V HN 0.420 nan 8.190 nan 0.000 0.464 265 V N 5.689 125.630 119.914 0.044 0.000 2.439 265 V HA 0.402 4.522 4.120 0.000 0.000 0.282 265 V C 0.157 176.302 176.094 0.084 0.000 1.039 265 V CA -0.436 61.897 62.300 0.055 0.000 0.913 265 V CB 1.143 32.983 31.823 0.028 0.000 0.983 265 V HN 1.090 nan 8.190 nan 0.000 0.460 266 H N 7.099 126.173 119.070 0.007 0.000 2.914 266 H HA 0.252 4.808 4.556 0.000 0.000 0.264 266 H C 0.827 176.158 175.328 0.005 0.000 1.433 266 H CA -0.234 55.818 56.048 0.007 0.000 1.342 266 H CB 0.896 30.664 29.762 0.010 0.000 1.582 266 H HN 0.835 nan 8.280 nan 0.000 0.525 267 L N 5.050 126.131 121.223 -0.237 0.000 2.051 267 L HA -0.180 4.160 4.340 0.000 0.000 0.214 267 L C -0.516 176.204 176.870 -0.250 0.000 1.076 267 L CA 1.125 55.851 54.840 -0.191 0.000 0.758 267 L CB -1.606 40.372 42.059 -0.135 0.000 0.890 267 L HN 0.496 nan 8.230 nan 0.000 0.433 268 P HA -0.144 nan 4.420 nan 0.000 0.219 268 P C 1.321 178.553 177.300 -0.114 0.000 1.146 268 P CA 1.816 64.740 63.100 -0.293 0.000 0.808 268 P CB -0.056 31.425 31.700 -0.366 0.000 0.779 269 T N -7.675 106.853 114.554 -0.043 0.000 3.004 269 T HA 0.424 4.774 4.350 0.000 0.000 0.266 269 T C 1.606 176.349 174.700 0.072 0.000 0.986 269 T CA 0.519 62.682 62.100 0.105 0.000 0.902 269 T CB -0.065 68.954 68.868 0.251 0.000 1.118 269 T HN 0.172 nan 8.240 nan 0.000 0.522 270 G N 1.919 110.741 108.800 0.037 0.000 2.328 270 G HA2 -0.290 3.670 3.960 0.000 0.000 0.256 270 G HA3 -0.290 3.670 3.960 0.000 0.000 0.256 270 G C 0.185 175.121 174.900 0.060 0.000 1.014 270 G CA 0.219 45.337 45.100 0.030 0.000 0.620 270 G HN 0.806 nan 8.290 nan 0.000 0.530 271 I N 2.085 122.713 120.570 0.098 0.000 2.775 271 I HA 0.428 4.598 4.170 0.000 0.000 0.290 271 I C 0.703 176.870 176.117 0.083 0.000 1.203 271 I CA 1.469 62.816 61.300 0.079 0.000 1.433 271 I CB 0.863 38.905 38.000 0.070 0.000 1.354 271 I HN 0.322 nan 8.210 nan 0.000 0.579 272 T N 6.404 120.988 114.554 0.051 0.000 2.900 272 T HA 0.644 4.994 4.350 0.000 0.000 0.303 272 T C -1.026 173.692 174.700 0.030 0.000 1.142 272 T CA -0.466 61.661 62.100 0.045 0.000 1.007 272 T CB 1.478 70.368 68.868 0.036 0.000 1.156 272 T HN 0.593 nan 8.240 nan 0.000 0.490 273 V N 0.619 120.549 119.914 0.027 0.000 2.876 273 V HA 0.937 5.057 4.120 0.000 0.000 0.312 273 V C -0.584 175.520 176.094 0.016 0.000 1.085 273 V CA -0.478 61.833 62.300 0.018 0.000 0.945 273 V CB 1.663 33.494 31.823 0.014 0.000 1.017 273 V HN 1.038 nan 8.190 nan 0.000 0.428 274 T N 3.203 117.765 114.554 0.012 0.000 2.893 274 T HA 0.683 5.033 4.350 0.000 0.000 0.293 274 T C -1.273 173.431 174.700 0.007 0.000 1.027 274 T CA -0.248 61.858 62.100 0.010 0.000 0.988 274 T CB 1.261 70.135 68.868 0.009 0.000 1.043 274 T HN 1.278 nan 8.240 nan 0.000 0.461 275 C N 4.202 123.506 119.300 0.006 0.000 2.686 275 C HA 0.710 5.170 4.460 0.000 0.000 0.318 275 C C -0.661 174.331 174.990 0.004 0.000 1.160 275 C CA -0.393 58.628 59.018 0.005 0.000 1.396 275 C CB 1.121 28.863 27.740 0.004 0.000 1.924 275 C HN 1.077 nan 8.230 nan 0.000 0.471 276 Q N 2.060 121.861 119.800 0.003 0.000 2.155 276 Q HA 0.165 4.505 4.340 0.000 0.000 0.278 276 Q C 0.453 176.454 176.000 0.002 0.000 0.851 276 Q CA 0.261 56.066 55.803 0.002 0.000 1.052 276 Q CB -0.107 28.632 28.738 0.003 0.000 1.307 276 Q HN 0.769 nan 8.270 nan 0.000 0.403 277 T N -1.689 112.866 114.554 0.001 0.000 2.643 277 T HA -0.082 4.268 4.350 0.000 0.000 0.256 277 T C 1.395 176.095 174.700 0.000 0.000 1.061 277 T CA 1.668 63.769 62.100 0.000 0.000 1.163 277 T CB -0.778 68.091 68.868 0.000 0.000 0.865 277 T HN 0.503 nan 8.240 nan 0.000 0.407 278 T N 0.007 114.561 114.554 -0.000 0.000 2.698 278 T HA 0.288 4.638 4.350 0.000 0.000 0.295 278 T C 1.058 175.758 174.700 0.000 0.000 1.007 278 T CA -0.750 61.350 62.100 -0.000 0.000 0.980 278 T CB 0.615 69.483 68.868 -0.001 0.000 1.036 278 T HN 0.368 nan 8.240 nan 0.000 0.526 279 R N -0.244 120.256 120.500 -0.000 0.000 2.280 279 R HA 0.203 4.543 4.340 0.000 0.000 0.195 279 R C 0.938 177.238 176.300 0.000 0.000 0.935 279 R CA 0.010 56.110 56.100 0.000 0.000 1.033 279 R CB 0.150 30.450 30.300 -0.000 0.000 0.964 279 R HN 0.556 nan 8.270 nan 0.000 0.489 280 S N 1.144 116.844 115.700 0.000 0.000 2.438 280 S HA 0.032 4.502 4.470 0.000 0.000 0.293 280 S C 0.971 175.571 174.600 0.001 0.000 1.141 280 S CA -0.619 57.581 58.200 0.000 0.000 1.080 280 S CB 1.782 64.982 63.200 -0.000 0.000 0.978 280 S HN 0.270 nan 8.310 nan 0.000 0.479 281 Q N 4.186 123.987 119.800 0.001 0.000 2.135 281 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 281 Q C 1.338 177.339 176.000 0.002 0.000 0.981 281 Q CA 1.967 57.771 55.803 0.002 0.000 0.856 281 Q CB -0.167 28.572 28.738 0.002 0.000 0.902 281 Q HN 0.957 nan 8.270 nan 0.000 0.425 282 I N 0.302 120.872 120.570 0.001 0.000 2.315 282 I HA -0.228 3.942 4.170 0.000 0.000 0.248 282 I C 2.250 178.367 176.117 0.001 0.000 1.117 282 I CA 1.144 62.445 61.300 0.001 0.000 1.404 282 I CB -0.126 37.874 38.000 0.001 0.000 1.071 282 I HN 0.049 nan 8.210 nan 0.000 0.419 283 K N 0.426 120.826 120.400 -0.000 0.000 2.296 283 K HA -0.035 4.285 4.320 0.000 0.000 0.200 283 K C 1.743 178.343 176.600 -0.000 0.000 1.048 283 K CA 0.635 56.921 56.287 -0.001 0.000 0.966 283 K CB -0.001 32.499 32.500 -0.001 0.000 0.754 283 K HN 0.269 nan 8.250 nan 0.000 0.466 284 N N 0.976 119.676 118.700 0.001 0.000 2.251 284 N HA -0.118 4.622 4.740 0.000 0.000 0.181 284 N C 1.551 177.063 175.510 0.003 0.000 1.019 284 N CA 0.922 53.973 53.050 0.001 0.000 0.862 284 N CB 0.055 38.543 38.487 0.002 0.000 0.992 284 N HN 0.146 nan 8.380 nan 0.000 0.429 285 K N 1.633 122.035 120.400 0.003 0.000 2.057 285 K HA -0.162 4.158 4.320 0.000 0.000 0.207 285 K C 1.826 178.428 176.600 0.004 0.000 1.049 285 K CA 1.318 57.608 56.287 0.005 0.000 0.931 285 K CB -0.008 32.495 32.500 0.005 0.000 0.714 285 K HN 0.188 nan 8.250 nan 0.000 0.440 286 E N 0.650 120.851 120.200 0.001 0.000 2.085 286 E HA -0.222 4.128 4.350 0.000 0.000 0.194 286 E C 2.026 178.625 176.600 -0.002 0.000 0.994 286 E CA 1.273 57.672 56.400 -0.001 0.000 0.801 286 E CB -0.074 29.625 29.700 -0.002 0.000 0.743 286 E HN 0.389 nan 8.360 nan 0.000 0.453 287 L N 0.298 121.520 121.223 -0.002 0.000 2.023 287 L HA -0.067 4.273 4.340 0.000 0.000 0.205 287 L C 2.777 179.646 176.870 -0.002 0.000 1.073 287 L CA 0.899 55.737 54.840 -0.003 0.000 0.745 287 L CB -0.539 41.519 42.059 -0.002 0.000 0.900 287 L HN 0.230 nan 8.230 nan 0.000 0.435 288 A N 0.383 123.204 122.820 0.002 0.000 1.873 288 A HA -0.240 4.080 4.320 0.000 0.000 0.218 288 A C 2.252 179.839 177.584 0.005 0.000 1.193 288 A CA 1.763 53.803 52.037 0.005 0.000 0.629 288 A CB -0.955 18.050 19.000 0.009 0.000 0.826 288 A HN 0.360 nan 8.150 nan 0.000 0.447 289 L N -1.000 120.226 121.223 0.005 0.000 2.013 289 L HA -0.222 4.118 4.340 0.000 0.000 0.212 289 L C 2.425 179.293 176.870 -0.004 0.000 1.073 289 L CA 1.593 56.435 54.840 0.005 0.000 0.753 289 L CB -0.490 41.572 42.059 0.006 0.000 0.890 289 L HN 0.264 nan 8.230 nan 0.000 0.432 290 K N -0.012 120.383 120.400 -0.008 0.000 2.362 290 K HA -0.002 4.318 4.320 0.000 0.000 0.200 290 K C 1.824 178.413 176.600 -0.018 0.000 1.046 290 K CA 1.063 57.340 56.287 -0.017 0.000 0.952 290 K CB -0.072 32.417 32.500 -0.018 0.000 0.753 290 K HN 0.420 nan 8.250 nan 0.000 0.466 291 I N -0.325 120.239 120.570 -0.010 0.000 2.927 291 I HA -0.114 4.056 4.170 0.000 0.000 0.268 291 I C 2.020 178.134 176.117 -0.004 0.000 1.153 291 I CA 0.102 61.398 61.300 -0.006 0.000 1.459 291 I CB -0.132 37.867 38.000 -0.002 0.000 1.149 291 I HN -0.043 nan 8.210 nan 0.000 0.443 292 L N 1.847 123.067 121.223 -0.005 0.000 2.042 292 L HA -0.222 4.118 4.340 0.000 0.000 0.210 292 L C 2.466 179.317 176.870 -0.031 0.000 1.076 292 L CA 1.947 56.779 54.840 -0.013 0.000 0.749 292 L CB -0.695 41.361 42.059 -0.004 0.000 0.893 292 L HN 0.122 nan 8.230 nan 0.000 0.432 293 K N -0.255 120.130 120.400 -0.025 0.000 1.988 293 K HA -0.293 4.027 4.320 0.000 0.000 0.221 293 K C 1.985 178.595 176.600 0.017 0.000 1.053 293 K CA 2.175 58.450 56.287 -0.021 0.000 0.959 293 K CB -0.595 31.888 32.500 -0.029 0.000 0.728 293 K HN 0.446 nan 8.250 nan 0.000 0.447 294 A N 1.338 124.164 122.820 0.010 0.000 1.948 294 A HA -0.203 4.117 4.320 0.000 0.000 0.220 294 A C 2.205 179.859 177.584 0.117 0.000 1.177 294 A CA 1.810 53.879 52.037 0.054 0.000 0.636 294 A CB -0.542 18.463 19.000 0.008 0.000 0.815 294 A HN 0.448 nan 8.150 nan 0.000 0.449 295 R N -1.531 118.999 120.500 0.050 0.000 2.062 295 R HA -0.056 4.284 4.340 0.000 0.000 0.231 295 R C 2.081 178.388 176.300 0.012 0.000 1.136 295 R CA 1.323 57.441 56.100 0.031 0.000 0.948 295 R CB -0.568 29.737 30.300 0.007 0.000 0.845 295 R HN 0.454 nan 8.270 nan 0.000 0.430 296 L N 0.503 121.710 121.223 -0.026 0.000 2.131 296 L HA -0.196 4.144 4.340 0.000 0.000 0.210 296 L C 2.038 178.893 176.870 -0.024 0.000 1.092 296 L CA 1.591 56.377 54.840 -0.090 0.000 0.759 296 L CB -0.680 41.237 42.059 -0.236 0.000 0.903 296 L HN 0.179 nan 8.230 nan 0.000 0.435 297 Y N -0.142 120.112 120.300 -0.076 0.000 2.242 297 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 297 Y C 2.475 178.352 175.900 -0.037 0.000 1.137 297 Y CA 1.921 59.989 58.100 -0.052 0.000 1.181 297 Y CB -0.039 38.396 38.460 -0.042 0.000 0.989 297 Y HN 0.301 nan 8.280 nan 0.000 0.527 298 E N 0.359 120.482 120.200 -0.128 0.000 2.072 298 E HA -0.152 4.198 4.350 0.000 0.000 0.191 298 E C 2.169 178.658 176.600 -0.184 0.000 0.985 298 E CA 1.047 57.322 56.400 -0.208 0.000 0.801 298 E CB -0.568 29.119 29.700 -0.022 0.000 0.750 298 E HN 0.457 nan 8.360 nan 0.000 0.452 299 L N 0.900 122.057 121.223 -0.110 0.000 1.990 299 L HA -0.214 4.126 4.340 0.000 0.000 0.213 299 L C 2.016 178.822 176.870 -0.106 0.000 1.072 299 L CA 2.129 56.919 54.840 -0.083 0.000 0.755 299 L CB -0.842 41.188 42.059 -0.048 0.000 0.889 299 L HN 0.199 nan 8.230 nan 0.000 0.432 300 E N -0.841 119.281 120.200 -0.132 0.000 2.204 300 E HA -0.151 4.199 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 0.626 56.953 56.400 -0.122 0.000 0.824 300 E CB 0.102 29.744 29.700 -0.096 0.000 0.756 300 E HN 0.215 nan 8.360 nan 0.000 0.477 301 R N 0.339 120.655 120.500 -0.307 0.000 2.075 301 R HA -0.080 4.260 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 1.061 56.965 56.100 -0.326 0.000 0.963 301 R CB -0.447 29.515 30.300 -0.563 0.000 0.858 301 R HN 0.143 nan 8.270 nan 0.000 0.435 302 K N 0.938 121.247 120.400 -0.152 0.000 2.057 302 K HA -0.152 4.168 4.320 0.000 0.000 0.207 302 K C 1.920 178.478 176.600 -0.070 0.000 1.049 302 K CA 1.149 57.381 56.287 -0.092 0.000 0.931 302 K CB 0.023 32.480 32.500 -0.072 0.000 0.714 302 K HN -0.151 nan 8.250 nan 0.000 0.440 303 K N 1.049 121.407 120.400 -0.070 0.000 2.103 303 K HA -0.146 4.174 4.320 0.000 0.000 0.207 303 K C 2.225 178.798 176.600 -0.045 0.000 1.048 303 K CA 1.218 57.476 56.287 -0.048 0.000 0.930 303 K CB -0.114 32.361 32.500 -0.042 0.000 0.716 303 K HN 0.049 nan 8.250 nan 0.000 0.444 304 R N 0.852 121.317 120.500 -0.059 0.000 2.082 304 R HA -0.103 4.237 4.340 0.000 0.000 0.234 304 R C 2.170 178.446 176.300 -0.040 0.000 1.136 304 R CA 1.845 57.915 56.100 -0.050 0.000 0.935 304 R CB -0.477 29.786 30.300 -0.063 0.000 0.842 304 R HN 0.375 nan 8.270 nan 0.000 0.430 305 E N -0.144 120.028 120.200 -0.045 0.000 2.268 305 E HA -0.201 4.150 4.350 0.000 0.000 0.195 305 E C 1.337 177.922 176.600 -0.025 0.000 0.995 305 E CA 0.918 57.299 56.400 -0.033 0.000 0.836 305 E CB 0.105 29.783 29.700 -0.037 0.000 0.763 305 E HN 0.212 nan 8.360 nan 0.000 0.491 306 E N 0.622 120.805 120.200 -0.028 0.000 2.285 306 E HA -0.132 4.218 4.350 0.000 0.000 0.194 306 E C 1.347 177.938 176.600 -0.015 0.000 0.997 306 E CA 0.963 57.351 56.400 -0.021 0.000 0.845 306 E CB 0.191 29.877 29.700 -0.023 0.000 0.782 306 E HN 0.342 nan 8.360 nan 0.000 0.491 307 E N -0.383 119.807 120.200 -0.016 0.000 2.158 307 E HA -0.035 4.315 4.350 0.000 0.000 0.191 307 E C 1.772 178.368 176.600 -0.006 0.000 0.982 307 E CA 0.506 56.900 56.400 -0.011 0.000 0.823 307 E CB 0.053 29.746 29.700 -0.013 0.000 0.766 307 E HN 0.268 nan 8.360 nan 0.000 0.468 308 L N 0.810 122.028 121.223 -0.008 0.000 2.395 308 L HA -0.058 4.282 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 0.507 55.347 54.840 -0.001 0.000 0.826 308 L CB 0.074 42.132 42.059 -0.002 0.000 0.941 308 L HN -0.009 nan 8.230 nan 0.000 0.451 309 K N -0.083 120.315 120.400 -0.002 0.000 2.296 309 K HA 0.083 4.403 4.320 0.000 0.000 0.200 309 K C 1.795 178.396 176.600 0.000 0.000 1.048 309 K CA 0.958 57.245 56.287 -0.001 0.000 0.966 309 K CB 0.056 32.553 32.500 -0.005 0.000 0.754 309 K HN 0.184 nan 8.250 nan 0.000 0.466 310 A N 0.431 123.251 122.820 -0.000 0.000 2.218 310 A HA 0.120 4.440 4.320 0.000 0.000 0.209 310 A C 1.904 179.490 177.584 0.004 0.000 1.168 310 A CA 0.193 52.231 52.037 0.000 0.000 0.804 310 A CB -0.146 18.853 19.000 -0.002 0.000 0.834 310 A HN 0.154 nan 8.150 nan 0.000 0.482 311 L N -1.288 119.940 121.223 0.008 0.000 2.416 311 L HA 0.080 4.420 4.340 0.000 0.000 0.216 311 L C 2.339 179.219 176.870 0.018 0.000 1.098 311 L CA 0.191 55.041 54.840 0.016 0.000 0.840 311 L CB -0.051 42.021 42.059 0.022 0.000 0.981 311 L HN 0.229 nan 8.230 nan 0.000 0.462 312 R N -0.249 120.260 120.500 0.014 0.000 2.148 312 R HA -0.042 4.298 4.340 0.000 0.000 0.227 312 R C 2.020 178.327 176.300 0.010 0.000 1.103 312 R CA 1.167 57.276 56.100 0.014 0.000 0.983 312 R CB -0.799 29.508 30.300 0.012 0.000 0.874 312 R HN 0.387 nan 8.270 nan 0.000 0.451 313 G N 1.092 109.896 108.800 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 0.082 45.184 45.100 0.003 0.000 0.784 313 G HN 0.259 nan 8.290 nan 0.000 0.543 314 E N -0.185 120.018 120.200 0.005 0.000 2.085 314 E HA -0.093 4.257 4.350 0.000 0.000 0.194 314 E C -0.063 176.539 176.600 0.003 0.000 0.994 314 E CA 0.903 57.305 56.400 0.003 0.000 0.801 314 E CB -0.079 29.625 29.700 0.007 0.000 0.743 314 E HN 0.160 nan 8.360 nan 0.000 0.453 315 V N 0.310 120.229 119.914 0.008 0.000 2.851 315 V HA 0.348 4.469 4.120 0.000 0.000 0.290 315 V C -1.408 174.696 176.094 0.015 0.000 1.330 315 V CA -0.649 61.657 62.300 0.010 0.000 0.944 315 V CB 1.859 33.689 31.823 0.011 0.000 1.090 315 V HN 0.084 nan 8.190 nan 0.000 0.436 316 R N 4.969 125.478 120.500 0.014 0.000 2.714 316 R HA 0.333 4.673 4.340 0.000 0.000 0.214 316 R C -2.702 173.607 176.300 0.015 0.000 1.474 316 R CA -0.624 55.487 56.100 0.018 0.000 1.435 316 R CB 1.086 31.395 30.300 0.015 0.000 1.517 316 R HN 0.655 nan 8.270 nan 0.000 0.748 317 P HA 0.319 nan 4.420 nan 0.000 0.277 317 P C 1.295 178.602 177.300 0.013 0.000 1.276 317 P CA -0.602 62.503 63.100 0.008 0.000 0.788 317 P CB 1.054 32.761 31.700 0.012 0.000 1.114 318 I N -0.562 120.004 120.570 -0.007 0.000 5.043 318 I HA -0.050 4.120 4.170 0.000 0.000 0.108 318 I C 1.440 177.570 176.117 0.023 0.000 1.147 318 I CA 0.558 61.855 61.300 -0.005 0.000 1.268 318 I CB -0.290 37.684 38.000 -0.043 0.000 1.313 318 I HN 0.357 nan 8.210 nan 0.000 0.606 319 E N -1.463 118.740 120.200 0.006 0.000 2.653 319 E HA 0.006 4.356 4.350 0.000 0.000 0.218 319 E C 0.269 176.860 176.600 -0.015 0.000 0.911 319 E CA -0.036 56.403 56.400 0.066 0.000 1.355 319 E CB 0.565 30.326 29.700 0.101 0.000 1.314 319 E HN 0.684 nan 8.360 nan 0.000 0.686 320 W N -1.752 119.255 121.300 -0.488 0.000 0.903 320 W HA 0.388 5.048 4.660 -0.000 0.000 0.154 320 W C 0.653 176.756 176.519 -0.694 0.000 0.665 320 W CA 0.465 57.027 57.345 -1.305 0.000 0.570 320 W CB -0.343 27.917 29.460 -2.000 0.000 0.751 320 W HN 0.015 nan 8.180 nan 0.000 0.413 321 G N 2.635 110.876 108.800 -0.931 0.000 2.394 321 G HA2 -0.015 3.945 3.960 0.000 0.000 0.215 321 G HA3 -0.015 3.945 3.960 0.000 0.000 0.215 321 G C 0.741 175.456 174.900 -0.308 0.000 1.165 321 G CA 1.494 46.161 45.100 -0.722 0.000 0.784 321 G HN 0.207 nan 8.290 nan 0.000 0.535 322 S N -0.460 115.131 115.700 -0.183 0.000 2.586 322 S HA 0.724 5.194 4.470 0.000 0.000 0.274 322 S C -0.523 174.133 174.600 0.093 0.000 1.281 322 S CA -0.637 57.534 58.200 -0.048 0.000 1.035 322 S CB 2.165 65.346 63.200 -0.033 0.000 0.962 322 S HN 0.376 nan 8.310 nan 0.000 0.512 323 Q N 0.163 120.003 119.800 0.067 0.000 2.943 323 Q HA 0.589 4.929 4.340 0.000 0.000 0.328 323 Q C -0.089 175.949 176.000 0.064 0.000 0.934 323 Q CA -0.847 55.034 55.803 0.130 0.000 0.782 323 Q CB 1.038 29.835 28.738 0.099 0.000 1.470 323 Q HN 0.582 nan 8.270 nan 0.000 0.503 324 I N -1.164 119.458 120.570 0.087 0.000 4.547 324 I HA 0.263 4.433 4.170 0.000 0.000 0.303 324 I C -0.364 175.846 176.117 0.155 0.000 1.188 324 I CA 0.580 61.915 61.300 0.058 0.000 1.320 324 I CB 0.824 38.774 38.000 -0.084 0.000 1.495 324 I HN 0.598 nan 8.210 nan 0.000 0.462 325 R N 0.663 121.267 120.500 0.173 0.000 2.523 325 R HA 0.435 4.775 4.340 0.000 0.000 0.278 325 R C -1.276 175.178 176.300 0.256 0.000 1.150 325 R CA -0.057 56.136 56.100 0.156 0.000 0.987 325 R CB 1.828 32.128 30.300 -0.001 0.000 1.232 325 R HN -0.077 nan 8.270 nan 0.000 0.424 326 S N 2.998 118.790 115.700 0.153 0.000 2.610 326 S HA 0.411 4.881 4.470 0.000 0.000 0.273 326 S C -1.155 173.404 174.600 -0.069 0.000 1.274 326 S CA -0.131 58.166 58.200 0.163 0.000 1.023 326 S CB 0.585 63.882 63.200 0.162 0.000 0.962 326 S HN 0.470 nan 8.310 nan 0.000 0.523 327 Y N 0.706 120.920 120.300 -0.144 0.000 2.488 327 Y HA 0.384 4.934 4.550 0.000 0.000 0.330 327 Y C -0.603 175.084 175.900 -0.356 0.000 1.013 327 Y CA -0.957 57.026 58.100 -0.196 0.000 1.304 327 Y CB 0.761 39.233 38.460 0.020 0.000 1.098 327 Y HN 0.241 nan 8.280 nan 0.000 0.498 328 V N 4.744 124.400 119.914 -0.429 0.000 2.383 328 V HA 0.129 4.249 4.120 0.000 0.000 0.275 328 V C 0.532 176.497 176.094 -0.215 0.000 1.036 328 V CA -0.548 61.524 62.300 -0.381 0.000 0.889 328 V CB 1.324 32.838 31.823 -0.515 0.000 0.985 328 V HN 0.697 nan 8.190 nan 0.000 0.459 329 L N 2.264 123.421 121.223 -0.110 0.000 2.558 329 L HA 0.127 4.467 4.340 0.000 0.000 0.225 329 L C 1.680 178.552 176.870 0.003 0.000 1.128 329 L CA 0.826 55.644 54.840 -0.036 0.000 0.868 329 L CB -1.070 40.969 42.059 -0.034 0.000 1.006 329 L HN 0.600 nan 8.230 nan 0.000 0.454 330 D N 1.107 121.513 120.400 0.011 0.000 2.087 330 D HA -0.146 4.494 4.640 0.000 0.000 0.203 330 D C 1.457 177.812 176.300 0.092 0.000 0.976 330 D CA 1.221 55.248 54.000 0.046 0.000 0.865 330 D CB 0.295 41.124 40.800 0.050 0.000 1.005 330 D HN 0.069 nan 8.370 nan 0.000 0.449 331 K N 0.663 121.170 120.400 0.179 0.000 2.551 331 K HA 0.043 4.363 4.320 0.000 0.000 0.192 331 K C -0.568 176.196 176.600 0.273 0.000 1.027 331 K CA -0.124 56.287 56.287 0.208 0.000 1.059 331 K CB -0.449 32.170 32.500 0.198 0.000 0.831 331 K HN 0.087 nan 8.250 nan 0.000 0.508 332 N N 0.949 119.782 118.700 0.222 0.000 2.498 332 N HA -0.251 4.489 4.740 0.000 0.000 0.297 332 N C -1.675 174.026 175.510 0.319 0.000 1.338 332 N CA 1.231 54.390 53.050 0.182 0.000 0.681 332 N CB -0.994 37.571 38.487 0.131 0.000 0.952 332 N HN 0.412 nan 8.380 nan 0.000 0.524 333 Y N -2.424 117.886 120.300 0.017 0.000 2.318 333 Y HA 0.451 5.001 4.550 0.000 0.000 0.317 333 Y C -0.817 175.034 175.900 -0.082 0.000 1.290 333 Y CA -1.374 56.709 58.100 -0.028 0.000 1.177 333 Y CB -0.015 38.442 38.460 -0.004 0.000 1.307 333 Y HN 0.179 nan 8.280 nan 0.000 0.428 334 V N 1.623 121.414 119.914 -0.205 0.000 2.973 334 V HA 0.800 4.920 4.120 0.000 0.000 0.314 334 V C -0.555 175.392 176.094 -0.244 0.000 1.066 334 V CA -0.766 61.311 62.300 -0.373 0.000 1.021 334 V CB 1.892 33.427 31.823 -0.480 0.000 1.076 334 V HN 1.023 nan 8.190 nan 0.000 0.462 335 K N 2.113 122.327 120.400 -0.310 0.000 2.762 335 K HA 0.221 4.541 4.320 0.000 0.000 0.272 335 K C -1.171 175.227 176.600 -0.336 0.000 1.093 335 K CA -0.412 55.719 56.287 -0.260 0.000 1.048 335 K CB 0.947 33.322 32.500 -0.208 0.000 1.304 335 K HN 0.959 nan 8.250 nan 0.000 0.511 336 D N 2.638 122.909 120.400 -0.216 0.000 2.382 336 D HA -0.005 4.635 4.640 0.000 0.000 0.259 336 D C 0.481 176.714 176.300 -0.111 0.000 1.224 336 D CA 0.441 54.373 54.000 -0.114 0.000 0.894 336 D CB 0.714 41.490 40.800 -0.040 0.000 1.127 336 D HN 0.626 nan 8.370 nan 0.000 0.487 337 H N 2.644 121.721 119.070 0.012 0.000 2.529 337 H HA 0.057 4.613 4.556 0.000 0.000 0.277 337 H C 1.596 176.943 175.328 0.032 0.000 0.999 337 H CA 0.753 56.818 56.048 0.028 0.000 1.256 337 H CB 0.452 30.236 29.762 0.036 0.000 1.402 337 H HN 0.369 nan 8.280 nan 0.000 0.566 338 R N -0.457 120.124 120.500 0.134 0.000 2.189 338 R HA -0.041 4.299 4.340 0.000 0.000 0.223 338 R C 1.444 177.799 176.300 0.091 0.000 1.092 338 R CA 1.710 57.872 56.100 0.103 0.000 0.989 338 R CB 0.102 30.459 30.300 0.093 0.000 0.876 338 R HN 0.394 nan 8.270 nan 0.000 0.457 339 T N -5.690 108.910 114.554 0.076 0.000 3.009 339 T HA 0.286 4.636 4.350 0.000 0.000 0.267 339 T C 1.421 176.149 174.700 0.046 0.000 0.942 339 T CA 0.303 62.449 62.100 0.076 0.000 0.883 339 T CB 1.133 70.062 68.868 0.101 0.000 1.192 339 T HN 0.275 nan 8.240 nan 0.000 0.524 340 G N 1.706 110.518 108.800 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 0.141 175.029 174.900 -0.019 0.000 0.997 340 G CA 0.324 45.422 45.100 -0.003 0.000 0.621 340 G HN 0.974 nan 8.290 nan 0.000 0.534 341 L N 0.789 122.011 121.223 -0.002 0.000 2.517 341 L HA 0.538 4.878 4.340 0.000 0.000 0.294 341 L C 0.760 177.592 176.870 -0.063 0.000 1.264 341 L CA 1.030 55.864 54.840 -0.010 0.000 0.839 341 L CB 0.197 42.261 42.059 0.009 0.000 1.098 341 L HN 0.427 nan 8.230 nan 0.000 0.525 342 M N 2.602 122.153 119.600 -0.082 0.000 3.053 342 M HA 0.625 5.105 4.480 0.000 0.000 0.281 342 M C -0.533 175.623 176.300 -0.239 0.000 1.304 342 M CA -0.944 54.277 55.300 -0.132 0.000 0.767 342 M CB 2.432 34.976 32.600 -0.093 0.000 1.730 342 M HN 0.658 nan 8.290 nan 0.000 0.437 343 R N -1.268 119.006 120.500 -0.377 0.000 2.832 343 R HA 0.299 4.639 4.340 0.000 0.000 0.283 343 R C -1.594 174.310 176.300 -0.661 0.000 0.998 343 R CA -0.673 55.048 56.100 -0.631 0.000 0.843 343 R CB 1.262 31.382 30.300 -0.300 0.000 1.332 343 R HN 0.884 nan 8.270 nan 0.000 0.490 344 H N -0.729 118.362 119.070 0.033 0.000 2.904 344 H HA 0.202 4.758 4.556 0.000 0.000 0.242 344 H C -1.144 174.206 175.328 0.038 0.000 1.193 344 H CA -0.604 55.480 56.048 0.060 0.000 0.946 344 H CB 0.369 30.157 29.762 0.043 0.000 2.135 344 H HN 0.479 nan 8.280 nan 0.000 0.652 345 D N -0.717 119.727 120.400 0.073 0.000 2.945 345 D HA 0.122 4.762 4.640 0.000 0.000 0.369 345 D C -2.145 174.175 176.300 0.034 0.000 1.294 345 D CA -1.548 52.486 54.000 0.057 0.000 0.778 345 D CB 0.989 41.816 40.800 0.046 0.000 1.188 345 D HN 0.055 nan 8.370 nan 0.000 0.479 346 P HA -0.170 nan 4.420 nan 0.000 0.218 346 P C 1.284 178.633 177.300 0.082 0.000 1.146 346 P CA 1.285 64.423 63.100 0.063 0.000 0.813 346 P CB 0.440 32.178 31.700 0.064 0.000 0.778 347 E N -0.602 119.632 120.200 0.057 0.000 2.017 347 E HA -0.193 4.157 4.350 0.000 0.000 0.193 347 E C 1.954 178.577 176.600 0.037 0.000 0.997 347 E CA 1.169 57.598 56.400 0.047 0.000 0.804 347 E CB -0.651 29.070 29.700 0.034 0.000 0.757 347 E HN 0.376 nan 8.360 nan 0.000 0.448 348 N N 0.143 118.859 118.700 0.027 0.000 2.104 348 N HA -0.170 4.570 4.740 0.000 0.000 0.190 348 N C 1.943 177.464 175.510 0.017 0.000 1.024 348 N CA 1.215 54.274 53.050 0.014 0.000 0.853 348 N CB 0.088 38.578 38.487 0.004 0.000 1.008 348 N HN -0.041 nan 8.380 nan 0.000 0.424 349 V N 1.060 120.990 119.914 0.026 0.000 2.295 349 V HA -0.161 3.959 4.120 0.000 0.000 0.246 349 V C 1.329 177.454 176.094 0.053 0.000 1.049 349 V CA 1.117 63.438 62.300 0.035 0.000 1.024 349 V CB -0.358 31.489 31.823 0.040 0.000 0.648 349 V HN 0.287 nan 8.190 nan 0.000 0.447 350 L N 0.851 122.120 121.223 0.078 0.000 2.930 350 L HA 0.134 4.474 4.340 0.000 0.000 0.250 350 L C 0.961 177.832 176.870 0.001 0.000 1.320 350 L CA 1.163 56.026 54.840 0.038 0.000 1.163 350 L CB -1.157 40.951 42.059 0.081 0.000 1.542 350 L HN 0.359 nan 8.230 nan 0.000 0.428 351 D N -1.896 118.504 120.400 0.000 0.000 2.001 351 D HA 0.157 4.797 4.640 0.000 0.000 0.348 351 D C 1.328 177.646 176.300 0.030 0.000 1.074 351 D CA 1.153 55.157 54.000 0.007 0.000 0.928 351 D CB 1.240 42.046 40.800 0.009 0.000 1.823 351 D HN 0.185 nan 8.370 nan 0.000 0.540 352 G N 0.427 109.260 108.800 0.054 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 -0.490 174.515 174.900 0.175 0.000 0.849 352 G CA -0.254 44.938 45.100 0.154 0.000 0.857 352 G HN 0.122 nan 8.290 nan 0.000 0.484 353 D N 1.431 121.864 120.400 0.054 0.000 2.426 353 D HA 0.399 5.039 4.640 0.000 0.000 0.271 353 D C 1.364 177.678 176.300 0.023 0.000 1.376 353 D CA 0.641 54.646 54.000 0.009 0.000 1.149 353 D CB 0.210 40.992 40.800 -0.029 0.000 1.118 353 D HN 0.292 nan 8.370 nan 0.000 0.529 354 L N 1.533 122.806 121.223 0.083 0.000 3.066 354 L HA 0.052 4.392 4.340 0.000 0.000 0.272 354 L C 1.573 178.485 176.870 0.070 0.000 1.101 354 L CA -0.167 54.712 54.840 0.064 0.000 1.022 354 L CB -0.130 41.909 42.059 -0.033 0.000 1.600 354 L HN 0.261 nan 8.230 nan 0.000 0.559 355 M N 0.721 120.308 119.600 -0.023 0.000 2.255 355 M HA -0.295 4.185 4.480 0.000 0.000 0.260 355 M C 1.940 177.883 176.300 -0.595 0.000 1.069 355 M CA 2.349 57.260 55.300 -0.648 0.000 1.089 355 M CB -0.951 30.959 32.600 -1.150 0.000 1.269 355 M HN 0.186 nan 8.290 nan 0.000 0.434 356 D N 0.338 120.421 120.400 -0.528 0.000 2.133 356 D HA -0.196 4.444 4.640 0.000 0.000 0.192 356 D C 2.061 178.298 176.300 -0.105 0.000 1.001 356 D CA 1.730 55.518 54.000 -0.353 0.000 0.844 356 D CB -0.137 40.485 40.800 -0.297 0.000 0.944 356 D HN 0.312 nan 8.370 nan 0.000 0.447 357 L N 0.727 121.920 121.223 -0.050 0.000 1.948 357 L HA -0.160 4.181 4.340 0.000 0.000 0.212 357 L C 2.660 179.621 176.870 0.151 0.000 1.074 357 L CA 1.558 56.411 54.840 0.021 0.000 0.753 357 L CB -0.626 41.434 42.059 0.001 0.000 0.888 357 L HN 0.054 nan 8.230 nan 0.000 0.432 358 I N -1.479 119.228 120.570 0.228 0.000 2.068 358 I HA -0.408 3.762 4.170 0.000 0.000 0.238 358 I C 2.350 178.749 176.117 0.471 0.000 1.046 358 I CA 2.166 63.666 61.300 0.333 0.000 1.306 358 I CB -0.876 37.361 38.000 0.395 0.000 1.023 358 I HN 0.511 nan 8.210 nan 0.000 0.399 359 W N 0.974 122.380 121.300 0.177 0.000 2.025 359 W HA -0.412 4.248 4.660 0.000 0.000 0.313 359 W C 2.769 179.504 176.519 0.360 0.000 1.170 359 W CA 1.502 59.022 57.345 0.293 0.000 1.029 359 W CB -0.850 28.607 29.460 -0.006 0.000 1.064 359 W HN 0.297 nan 8.180 nan 0.000 0.511 360 A N 0.659 123.773 122.820 0.490 0.000 1.848 360 A HA -0.155 4.165 4.320 0.000 0.000 0.211 360 A C 2.091 179.947 177.584 0.453 0.000 1.225 360 A CA 2.860 55.129 52.037 0.387 0.000 0.637 360 A CB -1.804 17.044 19.000 -0.254 0.000 0.867 360 A HN 0.480 nan 8.150 nan 0.000 0.463 361 G N -0.435 108.520 108.800 0.258 0.000 2.681 361 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 361 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 361 G C 1.420 176.509 174.900 0.315 0.000 1.210 361 G CA 1.535 46.796 45.100 0.268 0.000 0.783 361 G HN 0.342 nan 8.290 nan 0.000 0.609 362 L N 0.553 121.942 121.223 0.275 0.000 1.988 362 L HA -0.033 4.307 4.340 0.000 0.000 0.207 362 L C 2.761 179.803 176.870 0.287 0.000 1.071 362 L CA 1.856 56.843 54.840 0.245 0.000 0.744 362 L CB -1.427 40.757 42.059 0.209 0.000 0.893 362 L HN 0.365 nan 8.230 nan 0.000 0.433 363 E N -0.319 120.077 120.200 0.327 0.000 2.033 363 E HA -0.281 4.069 4.350 0.000 0.000 0.199 363 E C 2.215 179.012 176.600 0.328 0.000 1.011 363 E CA 1.524 58.107 56.400 0.305 0.000 0.815 363 E CB -0.321 29.511 29.700 0.219 0.000 0.755 363 E HN 0.454 nan 8.360 nan 0.000 0.451 364 W N 1.291 122.733 121.300 0.236 0.000 2.298 364 W HA -0.267 4.393 4.660 0.000 0.000 0.328 364 W C 2.254 178.882 176.519 0.182 0.000 1.259 364 W CA 1.709 59.204 57.345 0.251 0.000 1.251 364 W CB -0.492 29.172 29.460 0.341 0.000 1.161 364 W HN 0.102 nan 8.180 nan 0.000 0.466 365 K N 0.079 120.746 120.400 0.444 0.000 1.977 365 K HA -0.193 4.127 4.320 0.000 0.000 0.218 365 K C 2.126 178.832 176.600 0.176 0.000 1.051 365 K CA 1.943 58.389 56.287 0.266 0.000 0.953 365 K CB -1.355 31.273 32.500 0.213 0.000 0.727 365 K HN 0.144 nan 8.250 nan 0.000 0.445 366 A N 0.631 123.552 122.820 0.168 0.000 1.869 366 A HA -0.202 4.118 4.320 0.000 0.000 0.218 366 A C 2.481 180.126 177.584 0.101 0.000 1.203 366 A CA 2.832 54.935 52.037 0.109 0.000 0.638 366 A CB -1.420 17.643 19.000 0.106 0.000 0.831 366 A HN 0.478 nan 8.150 nan 0.000 0.450 367 G N -1.364 107.528 108.800 0.154 0.000 2.421 367 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 367 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 367 G C 1.753 176.685 174.900 0.053 0.000 1.171 367 G CA 0.957 46.133 45.100 0.126 0.000 0.775 367 G HN 0.419 nan 8.290 nan 0.000 0.543 368 R N 0.736 121.256 120.500 0.033 0.000 2.115 368 R HA 0.056 4.396 4.340 0.000 0.000 0.230 368 R C 2.643 178.946 176.300 0.005 0.000 1.111 368 R CA 0.815 56.910 56.100 -0.008 0.000 0.976 368 R CB -0.425 29.864 30.300 -0.017 0.000 0.870 368 R HN 0.339 nan 8.270 nan 0.000 0.445 369 R N -0.068 120.453 120.500 0.035 0.000 2.075 369 R HA -0.160 4.180 4.340 0.000 0.000 0.230 369 R C 2.336 178.642 176.300 0.011 0.000 1.140 369 R CA 1.839 57.954 56.100 0.024 0.000 0.928 369 R CB -0.387 29.935 30.300 0.036 0.000 0.834 369 R HN 0.104 nan 8.270 nan 0.000 0.429 370 Q N -0.209 119.599 119.800 0.013 0.000 2.167 370 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 370 Q C 1.869 177.873 176.000 0.007 0.000 0.970 370 Q CA 1.698 57.504 55.803 0.004 0.000 0.855 370 Q CB -0.421 28.315 28.738 -0.005 0.000 0.911 370 Q HN 0.467 nan 8.270 nan 0.000 0.438 371 G N -1.268 107.540 108.800 0.013 0.000 2.414 371 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 371 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 371 G C 1.475 176.377 174.900 0.004 0.000 1.188 371 G CA 1.233 46.341 45.100 0.013 0.000 0.783 371 G HN 0.446 nan 8.290 nan 0.000 0.537 372 T N -0.050 114.499 114.554 -0.008 0.000 2.915 372 T HA -0.072 4.278 4.350 0.000 0.000 0.269 372 T C 2.205 176.899 174.700 -0.010 0.000 1.071 372 T CA 1.860 63.950 62.100 -0.016 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 0.893 121.089 120.200 -0.007 0.000 2.072 373 E HA -0.065 4.285 4.350 0.000 0.000 0.190 373 E C 2.213 178.810 176.600 -0.004 0.000 0.982 373 E CA 1.050 57.447 56.400 -0.006 0.000 0.803 373 E CB -0.259 29.438 29.700 -0.005 0.000 0.755 373 E HN 0.366 nan 8.360 nan 0.000 0.453 374 E N -0.140 120.059 120.200 -0.002 0.000 2.150 374 E HA -0.080 4.270 4.350 0.000 0.000 0.193 374 E C 1.188 177.787 176.600 -0.001 0.000 0.985 374 E CA 0.678 57.078 56.400 -0.002 0.000 0.814 374 E CB 0.128 29.829 29.700 0.001 0.000 0.752 374 E HN 0.183 nan 8.360 nan 0.000 0.466 375 V N 0.548 120.463 119.914 0.001 0.000 3.421 375 V HA 0.110 4.230 4.120 0.000 0.000 0.316 375 V C 1.038 177.132 176.094 0.000 0.000 1.347 375 V CA 0.715 63.017 62.300 0.003 0.000 1.183 375 V CB 0.012 31.841 31.823 0.011 0.000 1.092 375 V HN 0.198 nan 8.190 nan 0.000 0.433 376 E N -0.231 119.967 120.200 -0.003 0.000 2.641 376 E HA 0.411 4.761 4.350 0.000 0.000 0.201 376 E C 0.543 177.140 176.600 -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 31.039 29.700 -0.008 0.000 1.640 376 E HN 0.384 nan 8.360 nan 0.000 0.906 377 A N 1.509 124.326 122.820 -0.006 0.000 3.124 377 A HA 0.266 4.586 4.320 0.000 0.000 0.204 377 A C -0.441 177.139 177.584 -0.006 0.000 1.231 377 A CA 0.055 52.088 52.037 -0.006 0.000 1.295 377 A CB 0.060 19.056 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 -0.006 0.000 2.725 378 E HA 0.000 4.350 4.350 0.000 0.000 0.291 378 E CA 0.000 56.396 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