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 3b98_1_A DATA FIRST_RESID 22 DATA SEQUENCE RTRRRNEPPL DKGMIPWLGH ALEFGKDAAK FLTRMKEKHG DIFTVRAAGL DATA SEQUENCE YITVLLDSNC YDAVLSDVAS LDQTSYAQVL MKRIFNMILP SHNPESEKKR DATA SEQUENCE AEMHFQGASL TQLSNSMQNN LRLLMTPSEM GLKTSEWKKD GLFNLCYSLL DATA SEQUENCE FKTGYLTVFG AENNNSAALT QIYEEFRRFD KLLPKLARTT VNKEEKQIAS DATA SEQUENCE AAREKLWKWL TPSGLDRKPR EQSWLGSYVK QLQDEGIDAE MQRRAMLLQL DATA SEQUENCE WVTQGNAGPA AFWVMGYLLT HPEALRAVRE EIQXXXXXXX XXXXXNTPVF DATA SEQUENCE DSVLWETLRL TAAALITRDV TQDKKICLSN GQEYHLRRGD RLCVFPFISP DATA SEQUENCE QMDPQIHQQP EMFQFDRFLN ADRTEKKDFF KNGARVKYPS VPWGTEDNLC DATA SEQUENCE PGRHFAVHAI KELVFTILTR FDVELCDKNA TVPLVDPSRY GFGILQPAGD DATA SEQUENCE LEIRYRIR 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.242 176.300 -0.097 0.000 0.893 22 R CA 0.000 56.017 56.100 -0.139 0.000 0.921 22 R CB 0.000 30.045 30.300 -0.426 0.000 0.687 23 T N 3.643 118.138 114.554 -0.099 0.000 2.893 23 T HA 0.491 4.843 4.350 0.003 0.000 0.293 23 T C -0.747 173.914 174.700 -0.064 0.000 1.027 23 T CA -0.821 61.245 62.100 -0.056 0.000 0.988 23 T CB 1.465 70.317 68.868 -0.026 0.000 1.043 23 T HN 0.455 nan 8.240 nan 0.000 0.461 24 R N 2.178 122.654 120.500 -0.042 0.000 2.538 24 R HA 0.207 4.549 4.340 0.003 0.000 0.282 24 R C 0.467 176.755 176.300 -0.020 0.000 1.009 24 R CA 0.264 56.346 56.100 -0.030 0.000 1.063 24 R CB 0.532 30.824 30.300 -0.013 0.000 0.945 24 R HN 0.448 nan 8.270 nan 0.000 0.414 25 R N 1.569 122.061 120.500 -0.013 0.000 2.608 25 R HA 0.255 4.597 4.340 0.003 0.000 0.255 25 R C 0.114 176.408 176.300 -0.011 0.000 1.086 25 R CA -0.992 55.109 56.100 0.002 0.000 1.125 25 R CB 0.613 30.929 30.300 0.026 0.000 1.193 25 R HN 0.465 nan 8.270 nan 0.000 0.553 26 R N 1.511 122.005 120.500 -0.010 0.000 2.538 26 R HA -0.153 4.189 4.340 0.003 0.000 0.282 26 R C -0.360 175.822 176.300 -0.197 0.000 1.009 26 R CA 0.465 56.527 56.100 -0.063 0.000 1.063 26 R CB 0.089 30.373 30.300 -0.027 0.000 0.945 26 R HN 0.665 nan 8.270 nan 0.000 0.414 27 N N 1.162 119.708 118.700 -0.256 0.000 2.815 27 N HA -0.202 4.540 4.740 0.003 0.000 0.247 27 N C -1.016 174.326 175.510 -0.280 0.000 1.030 27 N CA 1.586 54.380 53.050 -0.426 0.000 0.881 27 N CB -0.758 37.249 38.487 -0.800 0.000 1.134 27 N HN 0.737 nan 8.380 nan 0.000 0.582 28 E N 0.899 121.041 120.200 -0.097 0.000 2.404 28 E HA 0.162 4.514 4.350 0.003 0.000 0.261 28 E C -2.106 174.579 176.600 0.140 0.000 1.074 28 E CA -1.243 55.186 56.400 0.049 0.000 0.917 28 E CB 0.382 30.103 29.700 0.034 0.000 0.965 28 E HN 0.100 nan 8.360 nan 0.000 0.433 29 P HA 0.031 nan 4.420 nan 0.000 0.271 29 P C -2.495 174.843 177.300 0.065 0.000 1.233 29 P CA -0.907 62.277 63.100 0.140 0.000 0.789 29 P CB -0.311 31.373 31.700 -0.027 0.000 0.951 30 P HA -0.005 nan 4.420 nan 0.000 0.266 30 P C -0.781 176.425 177.300 -0.156 0.000 1.186 30 P CA 0.513 63.560 63.100 -0.087 0.000 0.767 30 P CB 0.199 31.788 31.700 -0.184 0.000 0.820 31 L N 3.417 124.559 121.223 -0.134 0.000 2.333 31 L HA 0.536 4.878 4.340 0.003 0.000 0.280 31 L C -0.821 176.039 176.870 -0.017 0.000 1.004 31 L CA -0.008 54.813 54.840 -0.031 0.000 0.820 31 L CB 1.439 43.510 42.059 0.021 0.000 1.247 31 L HN 0.168 nan 8.230 nan 0.000 0.416 32 D N 3.792 124.239 120.400 0.079 0.000 2.421 32 D HA 0.250 4.892 4.640 0.003 0.000 0.254 32 D C 0.197 176.688 176.300 0.318 0.000 1.238 32 D CA -0.184 53.937 54.000 0.201 0.000 0.919 32 D CB 1.329 42.252 40.800 0.206 0.000 1.152 32 D HN 0.607 nan 8.370 nan 0.000 0.552 33 K N 1.288 121.822 120.400 0.223 0.000 2.262 33 K HA 0.254 4.576 4.320 0.003 0.000 0.200 33 K C 1.112 177.642 176.600 -0.117 0.000 1.049 33 K CA 0.464 56.823 56.287 0.120 0.000 0.979 33 K CB 0.224 32.802 32.500 0.130 0.000 0.773 33 K HN 0.639 nan 8.250 nan 0.000 0.474 34 G N 1.053 109.778 108.800 -0.126 0.000 2.829 34 G HA2 -0.257 3.705 3.960 0.003 0.000 0.628 34 G HA3 -0.257 3.705 3.960 0.003 0.000 0.628 34 G C 0.297 175.118 174.900 -0.133 0.000 1.412 34 G CA -0.417 44.463 45.100 -0.365 0.000 0.864 34 G HN -0.042 nan 8.290 nan 0.000 0.544 35 M N -0.108 119.441 119.600 -0.086 0.000 2.476 35 M HA 0.185 4.667 4.480 0.003 0.000 0.262 35 M C 1.507 177.797 176.300 -0.017 0.000 1.111 35 M CA 0.915 56.202 55.300 -0.022 0.000 1.127 35 M CB -0.252 32.351 32.600 0.005 0.000 1.376 35 M HN 0.435 nan 8.290 nan 0.000 0.465 36 I N 2.376 122.922 120.570 -0.040 0.000 2.363 36 I HA 0.116 4.288 4.170 0.003 0.000 0.292 36 I C -2.054 174.076 176.117 0.023 0.000 1.075 36 I CA -1.772 59.527 61.300 -0.003 0.000 1.333 36 I CB 0.230 38.229 38.000 -0.001 0.000 1.415 36 I HN -0.144 nan 8.210 nan 0.000 0.502 37 P HA -0.111 nan 4.420 nan 0.000 0.265 37 P C 0.199 177.639 177.300 0.232 0.000 1.193 37 P CA 0.263 63.432 63.100 0.116 0.000 0.765 37 P CB 0.348 32.113 31.700 0.107 0.000 0.823 38 W N 2.837 124.126 121.300 -0.019 0.000 0.542 38 W HA -0.368 4.295 4.660 0.004 0.000 0.215 38 W C 1.204 177.682 176.519 -0.067 0.000 0.917 38 W CA 1.841 59.168 57.345 -0.029 0.000 0.358 38 W CB -1.940 27.513 29.460 -0.012 0.000 1.905 38 W HN 0.273 nan 8.180 nan 0.000 1.157 39 L N 1.382 122.738 121.223 0.222 0.000 2.056 39 L HA 0.221 4.563 4.340 0.003 0.000 0.207 39 L C 2.376 179.154 176.870 -0.153 0.000 1.078 39 L CA 3.701 58.566 54.840 0.041 0.000 0.749 39 L CB -1.460 40.708 42.059 0.181 0.000 0.901 39 L HN 0.864 nan 8.230 nan 0.000 0.433 40 G N -0.959 107.755 108.800 -0.143 0.000 2.622 40 G HA2 -0.405 3.557 3.960 0.003 0.000 0.307 40 G HA3 -0.405 3.557 3.960 0.003 0.000 0.307 40 G C 0.861 175.598 174.900 -0.270 0.000 1.226 40 G CA 0.538 45.483 45.100 -0.259 0.000 0.997 40 G HN 0.479 nan 8.290 nan 0.000 0.551 41 H N 1.759 120.793 119.070 -0.061 0.000 2.524 41 H HA 0.424 4.982 4.556 0.003 0.000 0.280 41 H C 2.564 177.774 175.328 -0.196 0.000 1.018 41 H CA 1.232 57.208 56.048 -0.121 0.000 1.165 41 H CB -0.350 29.355 29.762 -0.097 0.000 1.411 41 H HN 0.696 nan 8.280 nan 0.000 0.569 42 A N 1.471 124.261 122.820 -0.050 0.000 1.903 42 A HA -0.182 4.140 4.320 0.003 0.000 0.219 42 A C 2.472 180.009 177.584 -0.078 0.000 1.191 42 A CA 1.225 53.217 52.037 -0.075 0.000 0.638 42 A CB -0.767 18.176 19.000 -0.095 0.000 0.823 42 A HN 0.381 nan 8.150 nan 0.000 0.451 43 L N -1.029 120.161 121.223 -0.054 0.000 2.005 43 L HA -0.179 4.163 4.340 0.003 0.000 0.207 43 L C 2.705 179.548 176.870 -0.045 0.000 1.072 43 L CA 2.310 57.128 54.840 -0.037 0.000 0.744 43 L CB -0.560 41.493 42.059 -0.011 0.000 0.895 43 L HN 0.674 nan 8.230 nan 0.000 0.433 44 E N -0.515 119.644 120.200 -0.068 0.000 2.058 44 E HA -0.293 4.059 4.350 0.003 0.000 0.194 44 E C 2.183 178.682 176.600 -0.169 0.000 0.997 44 E CA 1.310 57.663 56.400 -0.079 0.000 0.801 44 E CB -0.184 29.497 29.700 -0.032 0.000 0.746 44 E HN 0.359 nan 8.360 nan 0.000 0.450 45 F N 1.105 120.623 119.950 -0.719 0.000 2.091 45 F HA -0.103 4.426 4.527 0.003 0.000 0.299 45 F C 2.105 177.771 175.800 -0.222 0.000 1.103 45 F CA 1.878 59.462 58.000 -0.693 0.000 1.228 45 F CB -1.041 37.526 39.000 -0.722 0.000 0.984 45 F HN 0.076 nan 8.300 nan 0.000 0.477 46 G N -0.454 108.330 108.800 -0.027 0.000 2.421 46 G HA2 -0.218 3.743 3.960 0.003 0.000 0.217 46 G HA3 -0.218 3.743 3.960 0.003 0.000 0.217 46 G C 1.837 176.766 174.900 0.048 0.000 1.143 46 G CA 0.509 45.578 45.100 -0.052 0.000 0.784 46 G HN 0.339 nan 8.290 nan 0.000 0.541 47 K N -0.681 119.754 120.400 0.057 0.000 2.103 47 K HA -0.005 4.317 4.320 0.003 0.000 0.204 47 K C 0.060 176.748 176.600 0.147 0.000 1.052 47 K CA 1.042 57.378 56.287 0.081 0.000 0.945 47 K CB 0.263 32.799 32.500 0.060 0.000 0.722 47 K HN 0.160 nan 8.250 nan 0.000 0.443 48 D N -1.426 119.085 120.400 0.185 0.000 2.351 48 D HA 0.189 4.831 4.640 0.003 0.000 0.235 48 D C -0.107 176.333 176.300 0.235 0.000 1.331 48 D CA -0.119 54.033 54.000 0.253 0.000 0.959 48 D CB 1.125 42.052 40.800 0.211 0.000 1.432 48 D HN 0.022 nan 8.370 nan 0.000 0.544 49 A N 2.575 125.557 122.820 0.271 0.000 1.930 49 A HA 0.090 4.412 4.320 0.003 0.000 0.217 49 A C 2.078 179.790 177.584 0.213 0.000 1.175 49 A CA 1.847 54.074 52.037 0.317 0.000 0.627 49 A CB -0.178 18.954 19.000 0.221 0.000 0.815 49 A HN 0.553 nan 8.150 nan 0.000 0.443 50 A N -0.257 122.512 122.820 -0.085 0.000 1.873 50 A HA -0.111 4.211 4.320 0.003 0.000 0.215 50 A C 2.128 179.684 177.584 -0.047 0.000 1.186 50 A CA 1.846 53.813 52.037 -0.118 0.000 0.616 50 A CB -0.429 18.061 19.000 -0.849 0.000 0.823 50 A HN 0.520 nan 8.150 nan 0.000 0.442 51 K N -1.419 118.946 120.400 -0.059 0.000 2.002 51 K HA -0.172 4.150 4.320 0.003 0.000 0.209 51 K C 1.841 178.459 176.600 0.030 0.000 1.048 51 K CA 1.787 58.082 56.287 0.014 0.000 0.930 51 K CB -0.361 32.177 32.500 0.063 0.000 0.714 51 K HN 0.397 nan 8.250 nan 0.000 0.438 52 F N 1.613 121.526 119.950 -0.061 0.000 2.075 52 F HA -0.158 4.371 4.527 0.003 0.000 0.297 52 F C 1.692 177.372 175.800 -0.200 0.000 1.113 52 F CA 1.461 59.382 58.000 -0.132 0.000 1.218 52 F CB -0.211 38.716 39.000 -0.122 0.000 0.984 52 F HN -0.026 nan 8.300 nan 0.000 0.472 53 L N -0.571 120.550 121.223 -0.171 0.000 2.201 53 L HA -0.171 4.171 4.340 0.003 0.000 0.212 53 L C 2.230 179.019 176.870 -0.135 0.000 1.105 53 L CA 1.428 56.165 54.840 -0.172 0.000 0.775 53 L CB -1.069 41.077 42.059 0.145 0.000 0.913 53 L HN 0.190 nan 8.230 nan 0.000 0.440 54 T N -0.825 113.669 114.554 -0.101 0.000 2.737 54 T HA -0.187 4.165 4.350 0.003 0.000 0.265 54 T C 2.019 176.593 174.700 -0.210 0.000 1.038 54 T CA 1.053 63.088 62.100 -0.107 0.000 1.144 54 T CB -0.175 68.653 68.868 -0.067 0.000 0.866 54 T HN 0.280 nan 8.240 nan 0.000 0.434 55 R N 0.578 120.915 120.500 -0.272 0.000 2.083 55 R HA -0.096 4.246 4.340 0.003 0.000 0.237 55 R C 2.290 178.292 176.300 -0.497 0.000 1.137 55 R CA 1.457 57.359 56.100 -0.331 0.000 0.951 55 R CB -0.266 29.847 30.300 -0.311 0.000 0.851 55 R HN 0.258 nan 8.270 nan 0.000 0.434 56 M N 0.872 120.020 119.600 -0.753 0.000 2.175 56 M HA -0.141 4.341 4.480 0.003 0.000 0.264 56 M C 2.218 177.942 176.300 -0.960 0.000 1.063 56 M CA 1.489 56.142 55.300 -1.078 0.000 1.119 56 M CB -0.782 30.801 32.600 -1.695 0.000 1.377 56 M HN 0.174 nan 8.290 nan 0.000 0.415 57 K N 0.442 120.514 120.400 -0.546 0.000 2.026 57 K HA -0.233 4.089 4.320 0.003 0.000 0.208 57 K C 1.889 178.384 176.600 -0.175 0.000 1.048 57 K CA 1.797 57.987 56.287 -0.162 0.000 0.929 57 K CB -0.009 32.500 32.500 0.015 0.000 0.713 57 K HN 0.123 nan 8.250 nan 0.000 0.439 58 E N 0.955 121.025 120.200 -0.216 0.000 2.110 58 E HA -0.196 4.156 4.350 0.003 0.000 0.193 58 E C 1.868 178.330 176.600 -0.229 0.000 0.988 58 E CA 1.523 57.814 56.400 -0.181 0.000 0.804 58 E CB 0.070 29.669 29.700 -0.168 0.000 0.745 58 E HN 0.247 nan 8.360 nan 0.000 0.458 59 K N -1.275 118.905 120.400 -0.366 0.000 2.031 59 K HA -0.120 4.202 4.320 0.003 0.000 0.205 59 K C 1.457 177.740 176.600 -0.528 0.000 1.049 59 K CA 1.470 57.445 56.287 -0.519 0.000 0.939 59 K CB 0.046 32.081 32.500 -0.775 0.000 0.717 59 K HN 0.287 nan 8.250 nan 0.000 0.438 60 H N -1.732 117.216 119.070 -0.203 0.000 3.058 60 H HA 0.249 4.807 4.556 0.003 0.000 0.258 60 H C 0.936 176.270 175.328 0.010 0.000 1.015 60 H CA 0.733 56.727 56.048 -0.089 0.000 1.210 60 H CB 1.436 31.139 29.762 -0.098 0.000 1.481 60 H HN 0.438 nan 8.280 nan 0.000 0.492 61 G N 1.284 110.143 108.800 0.099 0.000 2.472 61 G HA2 -0.242 3.720 3.960 0.003 0.000 0.205 61 G HA3 -0.242 3.720 3.960 0.003 0.000 0.205 61 G C -0.180 174.830 174.900 0.184 0.000 1.270 61 G CA 0.038 45.204 45.100 0.110 0.000 0.974 61 G HN 0.191 nan 8.290 nan 0.000 0.542 62 D N -0.052 120.407 120.400 0.097 0.000 2.363 62 D HA 0.237 4.879 4.640 0.003 0.000 0.220 62 D C 0.920 177.189 176.300 -0.052 0.000 0.994 62 D CA 1.278 55.309 54.000 0.051 0.000 0.890 62 D CB 0.414 41.216 40.800 0.002 0.000 0.906 62 D HN 0.514 nan 8.370 nan 0.000 0.530 63 I N 0.186 120.699 120.570 -0.095 0.000 2.692 63 I HA 0.368 4.540 4.170 0.003 0.000 0.293 63 I C -1.753 174.277 176.117 -0.144 0.000 1.200 63 I CA -0.926 60.174 61.300 -0.333 0.000 1.036 63 I CB 1.256 38.903 38.000 -0.588 0.000 1.258 63 I HN -0.223 nan 8.210 nan 0.000 0.421 64 F N 2.537 122.394 119.950 -0.155 0.000 2.741 64 F HA 0.661 5.190 4.527 0.003 0.000 0.311 64 F C -1.442 174.293 175.800 -0.108 0.000 1.149 64 F CA -0.771 57.133 58.000 -0.160 0.000 0.930 64 F CB 1.418 40.314 39.000 -0.173 0.000 1.312 64 F HN 0.153 nan 8.300 nan 0.000 0.450 65 T N 2.290 116.908 114.554 0.107 0.000 2.792 65 T HA 0.631 4.982 4.350 0.003 0.000 0.280 65 T C -0.707 174.131 174.700 0.230 0.000 0.990 65 T CA -0.684 61.487 62.100 0.118 0.000 0.960 65 T CB 1.399 70.331 68.868 0.106 0.000 0.939 65 T HN 0.921 nan 8.240 nan 0.000 0.439 66 V N 1.617 121.682 119.914 0.252 0.000 2.581 66 V HA 0.695 4.817 4.120 0.003 0.000 0.303 66 V C 0.109 176.295 176.094 0.153 0.000 1.041 66 V CA -1.334 61.139 62.300 0.289 0.000 0.907 66 V CB 1.660 33.696 31.823 0.354 0.000 0.994 66 V HN 0.856 nan 8.190 nan 0.000 0.442 67 R N 3.028 123.559 120.500 0.052 0.000 2.340 67 R HA 0.740 5.081 4.340 0.003 0.000 0.300 67 R C -0.519 175.651 176.300 -0.216 0.000 1.069 67 R CA 0.308 56.160 56.100 -0.414 0.000 0.984 67 R CB 1.194 31.211 30.300 -0.471 0.000 1.003 67 R HN 1.244 nan 8.270 nan 0.000 0.459 68 A N 3.265 125.881 122.820 -0.340 0.000 2.466 68 A HA 0.508 4.830 4.320 0.003 0.000 0.284 68 A C -0.066 177.256 177.584 -0.437 0.000 1.049 68 A CA 0.005 51.893 52.037 -0.248 0.000 0.760 68 A CB 1.195 20.170 19.000 -0.042 0.000 1.274 68 A HN 1.297 nan 8.150 nan 0.000 0.412 69 A N 1.442 123.917 122.820 -0.575 0.000 2.687 69 A HA 0.292 4.614 4.320 0.003 0.000 0.299 69 A C 2.087 178.725 177.584 -1.576 0.000 1.497 69 A CA 1.998 53.434 52.037 -1.002 0.000 0.751 69 A CB -1.677 17.078 19.000 -0.408 0.000 1.048 69 A HN 3.160 nan 8.150 nan 0.000 0.464 70 G N -2.947 104.779 108.800 -1.791 0.000 2.184 70 G HA2 -0.212 3.750 3.960 0.003 0.000 0.264 70 G HA3 -0.212 3.750 3.960 0.003 0.000 0.264 70 G C 0.130 174.688 174.900 -0.570 0.000 0.975 70 G CA 0.827 45.090 45.100 -1.395 0.000 0.642 70 G HN 1.589 nan 8.290 nan 0.000 0.536 71 L N -0.836 120.062 121.223 -0.541 0.000 2.334 71 L HA 0.755 5.097 4.340 0.003 0.000 0.272 71 L C -0.217 176.401 176.870 -0.420 0.000 1.020 71 L CA -1.558 53.117 54.840 -0.275 0.000 0.812 71 L CB 1.308 43.264 42.059 -0.171 0.000 1.264 71 L HN 0.021 nan 8.230 nan 0.000 0.439 72 Y N 2.031 122.300 120.300 -0.052 0.000 2.328 72 Y HA 0.563 5.116 4.550 0.005 0.000 0.337 72 Y C -0.263 175.634 175.900 -0.005 0.000 0.966 72 Y CA -0.417 57.674 58.100 -0.015 0.000 1.136 72 Y CB 1.401 39.857 38.460 -0.006 0.000 1.170 72 Y HN 0.291 nan 8.280 nan 0.000 0.470 73 I N 3.405 124.042 120.570 0.112 0.000 2.382 73 I HA 0.272 4.443 4.170 0.003 0.000 0.285 73 I C -0.337 175.807 176.117 0.045 0.000 1.007 73 I CA -0.439 60.903 61.300 0.069 0.000 1.142 73 I CB 1.514 39.576 38.000 0.105 0.000 1.289 73 I HN 0.535 nan 8.210 nan 0.000 0.453 74 T N 5.880 120.426 114.554 -0.014 0.000 2.780 74 T HA 0.384 4.736 4.350 0.003 0.000 0.294 74 T C 0.050 174.621 174.700 -0.215 0.000 0.949 74 T CA -0.334 61.700 62.100 -0.109 0.000 1.074 74 T CB 1.054 69.876 68.868 -0.077 0.000 0.910 74 T HN 0.176 nan 8.240 nan 0.000 0.501 75 V N 5.262 124.899 119.914 -0.463 0.000 2.435 75 V HA 0.483 4.605 4.120 0.003 0.000 0.290 75 V C -0.108 175.652 176.094 -0.557 0.000 1.030 75 V CA -0.898 61.077 62.300 -0.542 0.000 0.881 75 V CB 1.723 33.096 31.823 -0.750 0.000 0.983 75 V HN 0.698 nan 8.190 nan 0.000 0.445 76 L N 5.237 126.299 121.223 -0.269 0.000 2.333 76 L HA 0.494 4.836 4.340 0.003 0.000 0.280 76 L C -0.581 176.348 176.870 0.100 0.000 1.004 76 L CA -0.480 54.294 54.840 -0.110 0.000 0.820 76 L CB 1.786 43.839 42.059 -0.009 0.000 1.247 76 L HN 0.549 nan 8.230 nan 0.000 0.416 77 L N 3.030 124.333 121.223 0.134 0.000 3.135 77 L HA 0.313 4.655 4.340 0.003 0.000 0.279 77 L C -0.057 176.883 176.870 0.116 0.000 1.200 77 L CA 0.180 55.158 54.840 0.232 0.000 1.016 77 L CB 0.180 42.325 42.059 0.143 0.000 1.391 77 L HN 0.486 nan 8.230 nan 0.000 0.588 78 D N -0.472 119.945 120.400 0.029 0.000 2.441 78 D HA 0.064 4.706 4.640 0.003 0.000 0.221 78 D C 1.359 177.352 176.300 -0.512 0.000 1.156 78 D CA 0.337 54.252 54.000 -0.142 0.000 0.896 78 D CB 1.193 41.953 40.800 -0.066 0.000 1.028 78 D HN 0.199 nan 8.370 nan 0.000 0.509 79 S N 2.864 118.110 115.700 -0.757 0.000 2.442 79 S HA -0.178 4.293 4.470 0.003 0.000 0.236 79 S C 1.340 175.545 174.600 -0.659 0.000 1.007 79 S CA 0.670 58.061 58.200 -1.348 0.000 0.965 79 S CB -0.388 62.422 63.200 -0.651 0.000 0.773 79 S HN 0.518 nan 8.310 nan 0.000 0.504 80 N N 0.297 118.802 118.700 -0.325 0.000 2.453 80 N HA 0.034 4.776 4.740 0.003 0.000 0.183 80 N C 1.025 176.494 175.510 -0.068 0.000 1.041 80 N CA 1.233 54.205 53.050 -0.130 0.000 0.900 80 N CB -0.277 38.167 38.487 -0.072 0.000 0.961 80 N HN 0.486 nan 8.380 nan 0.000 0.443 81 C N -0.678 118.564 119.300 -0.096 0.000 2.865 81 C HA 0.199 4.660 4.460 0.003 0.000 0.280 81 C C 1.714 176.794 174.990 0.150 0.000 1.255 81 C CA -0.784 58.255 59.018 0.035 0.000 1.705 81 C CB -1.018 26.755 27.740 0.054 0.000 2.080 81 C HN 0.396 nan 8.230 nan 0.000 0.591 82 Y N 2.484 122.809 120.300 0.043 0.000 2.040 82 Y HA -0.216 4.336 4.550 0.002 0.000 0.275 82 Y C 2.214 178.135 175.900 0.036 0.000 1.171 82 Y CA 1.342 59.462 58.100 0.033 0.000 1.123 82 Y CB -1.226 37.252 38.460 0.029 0.000 0.963 82 Y HN 0.351 nan 8.280 nan 0.000 0.493 83 D N -0.448 120.087 120.400 0.225 0.000 2.092 83 D HA -0.169 4.472 4.640 0.003 0.000 0.193 83 D C 2.313 178.682 176.300 0.115 0.000 0.994 83 D CA 1.669 55.755 54.000 0.145 0.000 0.828 83 D CB -0.589 40.301 40.800 0.150 0.000 0.963 83 D HN 0.314 nan 8.370 nan 0.000 0.450 84 A N 0.796 123.682 122.820 0.111 0.000 1.902 84 A HA -0.122 4.200 4.320 0.003 0.000 0.217 84 A C 2.610 180.243 177.584 0.082 0.000 1.181 84 A CA 1.267 53.357 52.037 0.088 0.000 0.623 84 A CB -0.780 18.267 19.000 0.079 0.000 0.818 84 A HN 0.138 nan 8.150 nan 0.000 0.443 85 V N 0.169 120.139 119.914 0.094 0.000 2.261 85 V HA -0.252 3.870 4.120 0.003 0.000 0.246 85 V C 2.475 178.608 176.094 0.065 0.000 1.047 85 V CA 2.023 64.372 62.300 0.081 0.000 1.015 85 V CB -0.769 31.110 31.823 0.093 0.000 0.642 85 V HN 0.573 nan 8.190 nan 0.000 0.446 86 L N 0.977 122.241 121.223 0.069 0.000 2.456 86 L HA -0.085 4.257 4.340 0.003 0.000 0.224 86 L C 2.524 179.424 176.870 0.051 0.000 1.148 86 L CA 1.249 56.119 54.840 0.050 0.000 0.825 86 L CB -0.619 41.465 42.059 0.041 0.000 0.937 86 L HN 0.542 nan 8.230 nan 0.000 0.450 87 S N -1.898 113.837 115.700 0.058 0.000 2.453 87 S HA -0.145 4.327 4.470 0.003 0.000 0.231 87 S C 1.065 175.694 174.600 0.047 0.000 1.005 87 S CA 0.325 58.557 58.200 0.054 0.000 0.949 87 S CB -0.316 62.919 63.200 0.058 0.000 0.774 87 S HN 0.317 nan 8.310 nan 0.000 0.510 88 D N 2.718 123.145 120.400 0.045 0.000 2.498 88 D HA 0.152 4.794 4.640 0.003 0.000 0.229 88 D C 1.331 177.653 176.300 0.037 0.000 1.188 88 D CA -0.030 53.994 54.000 0.039 0.000 1.028 88 D CB 0.742 41.565 40.800 0.037 0.000 1.087 88 D HN 0.250 nan 8.370 nan 0.000 0.510 89 V N 1.549 121.486 119.914 0.038 0.000 3.217 89 V HA 0.042 4.164 4.120 0.003 0.000 0.264 89 V C 1.976 178.092 176.094 0.035 0.000 1.135 89 V CA 1.122 63.446 62.300 0.039 0.000 1.142 89 V CB -0.556 31.292 31.823 0.042 0.000 0.754 89 V HN 0.372 nan 8.190 nan 0.000 0.484 90 A N 0.396 123.235 122.820 0.032 0.000 2.016 90 A HA 0.036 4.358 4.320 0.003 0.000 0.217 90 A C 2.316 179.916 177.584 0.027 0.000 1.162 90 A CA 1.723 53.777 52.037 0.028 0.000 0.662 90 A CB -0.350 18.664 19.000 0.024 0.000 0.812 90 A HN 0.562 nan 8.150 nan 0.000 0.450 91 S N -1.256 114.460 115.700 0.027 0.000 2.512 91 S HA 0.397 4.869 4.470 0.003 0.000 0.216 91 S C 0.115 174.731 174.600 0.027 0.000 1.006 91 S CA -0.102 58.113 58.200 0.025 0.000 0.915 91 S CB 0.143 63.356 63.200 0.022 0.000 0.824 91 S HN 0.350 nan 8.310 nan 0.000 0.497 92 L N 2.469 123.710 121.223 0.031 0.000 2.427 92 L HA 0.469 4.811 4.340 0.003 0.000 0.264 92 L C -1.297 175.596 176.870 0.039 0.000 0.989 92 L CA -0.595 54.263 54.840 0.031 0.000 0.865 92 L CB 1.587 43.662 42.059 0.027 0.000 1.209 92 L HN -0.040 nan 8.230 nan 0.000 0.430 93 D N 1.526 121.952 120.400 0.044 0.000 2.225 93 D HA 0.123 4.765 4.640 0.003 0.000 0.248 93 D C 0.572 176.915 176.300 0.072 0.000 1.096 93 D CA -0.103 53.931 54.000 0.057 0.000 0.863 93 D CB 1.668 42.504 40.800 0.059 0.000 1.156 93 D HN 0.515 nan 8.370 nan 0.000 0.450 94 Q N 1.982 121.832 119.800 0.084 0.000 2.373 94 Q HA -0.038 4.304 4.340 0.003 0.000 0.210 94 Q C 1.114 177.195 176.000 0.135 0.000 0.913 94 Q CA 0.500 56.370 55.803 0.111 0.000 0.911 94 Q CB 0.370 29.171 28.738 0.104 0.000 1.040 94 Q HN 0.610 nan 8.270 nan 0.000 0.521 95 T N 0.305 114.927 114.554 0.113 0.000 2.746 95 T HA -0.108 4.244 4.350 0.003 0.000 0.267 95 T C 1.904 176.672 174.700 0.113 0.000 1.039 95 T CA 1.560 63.728 62.100 0.112 0.000 1.142 95 T CB -0.145 68.781 68.868 0.096 0.000 0.866 95 T HN 0.196 nan 8.240 nan 0.000 0.444 96 S N 0.257 116.026 115.700 0.117 0.000 2.368 96 S HA -0.064 4.407 4.470 0.003 0.000 0.224 96 S C 1.726 176.413 174.600 0.145 0.000 1.029 96 S CA 0.789 59.058 58.200 0.115 0.000 0.988 96 S CB -0.420 62.845 63.200 0.107 0.000 0.838 96 S HN 0.579 nan 8.310 nan 0.000 0.462 97 Y N 2.326 122.655 120.300 0.049 0.000 2.263 97 Y HA 0.061 4.614 4.550 0.004 0.000 0.292 97 Y C 2.354 178.295 175.900 0.069 0.000 1.130 97 Y CA 0.507 58.634 58.100 0.045 0.000 1.179 97 Y CB -0.768 37.708 38.460 0.027 0.000 0.998 97 Y HN 0.204 nan 8.280 nan 0.000 0.532 98 A N 0.173 123.023 122.820 0.051 0.000 1.908 98 A HA -0.276 4.046 4.320 0.003 0.000 0.218 98 A C 2.118 179.694 177.584 -0.013 0.000 1.181 98 A CA 2.060 54.106 52.037 0.015 0.000 0.627 98 A CB -0.747 18.316 19.000 0.106 0.000 0.818 98 A HN 0.639 nan 8.150 nan 0.000 0.445 99 Q N -0.618 119.192 119.800 0.017 0.000 2.084 99 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 99 Q C 2.167 178.156 176.000 -0.018 0.000 0.978 99 Q CA 1.647 57.461 55.803 0.018 0.000 0.844 99 Q CB -0.404 28.358 28.738 0.041 0.000 0.898 99 Q HN 0.493 nan 8.270 nan 0.000 0.426 100 V N 1.203 121.077 119.914 -0.066 0.000 2.255 100 V HA -0.294 3.828 4.120 0.003 0.000 0.247 100 V C 2.213 178.215 176.094 -0.154 0.000 1.051 100 V CA 1.722 63.960 62.300 -0.104 0.000 1.018 100 V CB -0.546 31.208 31.823 -0.116 0.000 0.641 100 V HN 0.371 nan 8.190 nan 0.000 0.445 101 L N -0.290 120.765 121.223 -0.281 0.000 2.046 101 L HA -0.231 4.111 4.340 0.003 0.000 0.208 101 L C 2.618 179.509 176.870 0.034 0.000 1.077 101 L CA 2.242 56.974 54.840 -0.180 0.000 0.747 101 L CB -0.573 41.362 42.059 -0.207 0.000 0.896 101 L HN 0.487 nan 8.230 nan 0.000 0.432 102 M N -1.391 118.272 119.600 0.105 0.000 2.296 102 M HA -0.146 4.336 4.480 0.003 0.000 0.265 102 M C 1.969 178.378 176.300 0.181 0.000 1.064 102 M CA 1.600 57.051 55.300 0.252 0.000 1.109 102 M CB -0.423 32.268 32.600 0.152 0.000 1.396 102 M HN -0.029 nan 8.290 nan 0.000 0.430 103 K N 0.849 121.294 120.400 0.075 0.000 2.001 103 K HA 0.003 4.325 4.320 0.003 0.000 0.208 103 K C 2.305 178.928 176.600 0.038 0.000 1.048 103 K CA 1.618 57.936 56.287 0.052 0.000 0.932 103 K CB -0.099 32.414 32.500 0.022 0.000 0.715 103 K HN 0.384 nan 8.250 nan 0.000 0.437 104 R N 0.347 120.843 120.500 -0.007 0.000 2.075 104 R HA -0.024 4.318 4.340 0.003 0.000 0.232 104 R C 2.314 178.554 176.300 -0.100 0.000 1.126 104 R CA 1.230 57.301 56.100 -0.049 0.000 0.963 104 R CB -0.279 29.977 30.300 -0.074 0.000 0.858 104 R HN 0.234 nan 8.270 nan 0.000 0.435 105 I N -0.826 119.647 120.570 -0.162 0.000 2.429 105 I HA -0.105 4.067 4.170 0.003 0.000 0.247 105 I C 1.205 177.131 176.117 -0.319 0.000 1.099 105 I CA 1.061 62.117 61.300 -0.407 0.000 1.422 105 I CB 0.040 37.552 38.000 -0.813 0.000 1.112 105 I HN -0.031 nan 8.210 nan 0.000 0.430 106 F N 0.173 120.194 119.950 0.118 0.000 2.695 106 F HA 0.231 4.759 4.527 0.003 0.000 0.303 106 F C 0.827 176.757 175.800 0.215 0.000 1.091 106 F CA -0.320 57.791 58.000 0.186 0.000 1.300 106 F CB -0.431 38.657 39.000 0.148 0.000 1.071 106 F HN 0.022 nan 8.300 nan 0.000 0.578 107 N N 1.611 120.467 118.700 0.261 0.000 2.714 107 N HA -0.244 4.498 4.740 0.003 0.000 0.252 107 N C -0.706 174.866 175.510 0.103 0.000 1.014 107 N CA 0.615 53.779 53.050 0.190 0.000 0.735 107 N CB -0.899 37.755 38.487 0.279 0.000 0.924 107 N HN 0.295 nan 8.380 nan 0.000 0.540 108 M N 0.552 120.213 119.600 0.102 0.000 2.456 108 M HA 0.526 5.008 4.480 0.003 0.000 0.324 108 M C -0.100 176.201 176.300 0.002 0.000 1.124 108 M CA -0.648 54.664 55.300 0.020 0.000 0.959 108 M CB 1.743 34.367 32.600 0.039 0.000 1.692 108 M HN 0.003 nan 8.290 nan 0.000 0.444 109 I N 3.729 124.277 120.570 -0.037 0.000 2.533 109 I HA 0.404 4.576 4.170 0.003 0.000 0.290 109 I C -1.171 174.909 176.117 -0.061 0.000 1.056 109 I CA -0.551 60.730 61.300 -0.032 0.000 1.057 109 I CB 2.046 40.033 38.000 -0.023 0.000 1.240 109 I HN 0.573 nan 8.210 nan 0.000 0.423 110 L N 7.500 128.687 121.223 -0.060 0.000 2.408 110 L HA 0.441 4.783 4.340 0.003 0.000 0.257 110 L C -2.447 174.424 176.870 0.002 0.000 1.053 110 L CA -1.606 53.184 54.840 -0.083 0.000 0.922 110 L CB 0.827 42.739 42.059 -0.245 0.000 1.261 110 L HN 0.274 nan 8.230 nan 0.000 0.458 111 P HA 0.205 nan 4.420 nan 0.000 0.276 111 P C 0.275 177.601 177.300 0.043 0.000 1.230 111 P CA 0.018 63.132 63.100 0.023 0.000 0.776 111 P CB 1.203 32.905 31.700 0.003 0.000 0.888 112 S N -0.767 114.964 115.700 0.052 0.000 3.698 112 S HA -0.230 4.241 4.470 0.003 0.000 0.338 112 S C 0.238 174.879 174.600 0.068 0.000 1.089 112 S CA 0.573 58.800 58.200 0.044 0.000 0.991 112 S CB -2.574 60.637 63.200 0.018 0.000 0.909 112 S HN 0.833 nan 8.310 nan 0.000 0.485 113 H N 2.200 121.266 119.070 -0.007 0.000 2.562 113 H HA 0.543 5.101 4.556 0.003 0.000 0.314 113 H C 0.044 175.379 175.328 0.012 0.000 1.079 113 H CA -0.386 55.658 56.048 -0.007 0.000 1.349 113 H CB 0.517 30.280 29.762 0.001 0.000 1.432 113 H HN 0.182 nan 8.280 nan 0.000 0.479 114 N N 6.490 124.914 118.700 -0.460 0.000 2.401 114 N HA 0.069 4.811 4.740 0.003 0.000 0.255 114 N C -1.972 173.258 175.510 -0.466 0.000 1.110 114 N CA -1.883 50.966 53.050 -0.336 0.000 0.949 114 N CB 1.355 39.722 38.487 -0.200 0.000 1.110 114 N HN 0.532 nan 8.380 nan 0.000 0.490 115 P HA 0.044 nan 4.420 nan 0.000 0.222 115 P C 0.642 177.958 177.300 0.026 0.000 1.157 115 P CA 0.794 63.878 63.100 -0.026 0.000 0.816 115 P CB 0.700 32.457 31.700 0.094 0.000 0.813 116 E N 0.473 120.680 120.200 0.012 0.000 2.152 116 E HA -0.086 4.266 4.350 0.003 0.000 0.192 116 E C 2.100 178.724 176.600 0.041 0.000 0.983 116 E CA 1.541 57.964 56.400 0.038 0.000 0.818 116 E CB -0.203 29.515 29.700 0.031 0.000 0.758 116 E HN 0.342 nan 8.360 nan 0.000 0.467 117 S N 1.313 117.017 115.700 0.008 0.000 2.402 117 S HA -0.187 4.285 4.470 0.003 0.000 0.229 117 S C 1.961 176.600 174.600 0.066 0.000 1.021 117 S CA 1.287 59.499 58.200 0.020 0.000 0.974 117 S CB -0.279 62.909 63.200 -0.019 0.000 0.800 117 S HN 0.390 nan 8.310 nan 0.000 0.484 118 E N 1.536 121.785 120.200 0.082 0.000 2.170 118 E HA 0.049 4.401 4.350 0.003 0.000 0.191 118 E C 1.912 178.649 176.600 0.228 0.000 0.981 118 E CA 0.473 56.977 56.400 0.172 0.000 0.830 118 E CB -0.290 29.562 29.700 0.253 0.000 0.775 118 E HN 0.454 nan 8.360 nan 0.000 0.470 119 K N 0.541 121.052 120.400 0.185 0.000 2.097 119 K HA -0.032 4.290 4.320 0.003 0.000 0.205 119 K C 2.054 178.760 176.600 0.176 0.000 1.050 119 K CA 1.006 57.406 56.287 0.187 0.000 0.938 119 K CB 0.115 32.700 32.500 0.141 0.000 0.718 119 K HN -0.059 nan 8.250 nan 0.000 0.442 120 K N 0.752 121.237 120.400 0.142 0.000 2.097 120 K HA -0.055 4.267 4.320 0.003 0.000 0.205 120 K C 1.986 178.684 176.600 0.163 0.000 1.050 120 K CA 1.144 57.505 56.287 0.124 0.000 0.938 120 K CB -0.085 32.465 32.500 0.084 0.000 0.718 120 K HN 0.150 nan 8.250 nan 0.000 0.442 121 R N 0.181 120.813 120.500 0.221 0.000 2.092 121 R HA -0.028 4.314 4.340 0.003 0.000 0.231 121 R C 2.254 178.850 176.300 0.493 0.000 1.119 121 R CA 1.144 57.447 56.100 0.338 0.000 0.970 121 R CB -0.259 30.237 30.300 0.327 0.000 0.864 121 R HN 0.141 nan 8.270 nan 0.000 0.440 122 A N 1.147 124.267 122.820 0.499 0.000 1.902 122 A HA -0.221 4.101 4.320 0.003 0.000 0.217 122 A C 2.031 179.816 177.584 0.335 0.000 1.181 122 A CA 1.467 53.802 52.037 0.496 0.000 0.623 122 A CB -0.446 18.830 19.000 0.460 0.000 0.818 122 A HN 0.408 nan 8.150 nan 0.000 0.443 123 E N -0.829 119.506 120.200 0.226 0.000 2.058 123 E HA -0.233 4.119 4.350 0.003 0.000 0.194 123 E C 1.969 178.639 176.600 0.117 0.000 0.997 123 E CA 1.763 58.255 56.400 0.152 0.000 0.801 123 E CB -0.175 29.591 29.700 0.110 0.000 0.746 123 E HN 0.476 nan 8.360 nan 0.000 0.450 124 M N -0.347 119.301 119.600 0.080 0.000 2.156 124 M HA -0.073 4.409 4.480 0.003 0.000 0.264 124 M C 2.010 178.241 176.300 -0.115 0.000 1.067 124 M CA 1.569 56.854 55.300 -0.026 0.000 1.131 124 M CB -1.372 31.184 32.600 -0.074 0.000 1.368 124 M HN 0.222 nan 8.290 nan 0.000 0.416 125 H N -1.126 117.876 119.070 -0.113 0.000 2.491 125 H HA -0.040 4.518 4.556 0.003 0.000 0.290 125 H C 0.758 175.722 175.328 -0.607 0.000 1.050 125 H CA 1.233 57.064 56.048 -0.361 0.000 1.309 125 H CB -0.013 29.488 29.762 -0.435 0.000 1.392 125 H HN 0.210 nan 8.280 nan 0.000 0.554 126 F N 0.138 120.049 119.950 -0.065 0.000 2.647 126 F HA 0.187 4.716 4.527 0.003 0.000 0.300 126 F C 0.539 176.325 175.800 -0.025 0.000 1.106 126 F CA -0.416 57.507 58.000 -0.128 0.000 1.313 126 F CB 0.332 39.197 39.000 -0.224 0.000 1.007 126 F HN 0.157 nan 8.300 nan 0.000 0.536 127 Q N -1.230 118.615 119.800 0.074 0.000 2.668 127 Q HA 0.788 5.130 4.340 0.003 0.000 0.298 127 Q C 0.591 176.576 176.000 -0.025 0.000 1.071 127 Q CA -0.455 55.365 55.803 0.030 0.000 0.789 127 Q CB 1.295 30.049 28.738 0.027 0.000 1.497 127 Q HN 0.135 nan 8.270 nan 0.000 0.460 128 G N 0.500 109.273 108.800 -0.045 0.000 2.594 128 G HA2 -0.276 3.686 3.960 0.003 0.000 0.297 128 G HA3 -0.276 3.686 3.960 0.003 0.000 0.297 128 G C 0.866 175.749 174.900 -0.027 0.000 1.273 128 G CA 1.279 46.354 45.100 -0.042 0.000 0.974 128 G HN 1.612 nan 8.290 nan 0.000 0.552 129 A N -1.279 121.519 122.820 -0.036 0.000 1.972 129 A HA 0.159 4.481 4.320 0.003 0.000 0.219 129 A C 2.768 180.333 177.584 -0.032 0.000 1.169 129 A CA 2.876 54.895 52.037 -0.029 0.000 0.635 129 A CB -0.727 18.253 19.000 -0.034 0.000 0.810 129 A HN 1.389 nan 8.150 nan 0.000 0.446 130 S N -0.323 115.340 115.700 -0.062 0.000 2.370 130 S HA -0.174 4.298 4.470 0.003 0.000 0.226 130 S C 1.862 176.426 174.600 -0.060 0.000 1.033 130 S CA 1.507 59.659 58.200 -0.080 0.000 1.011 130 S CB -0.474 62.637 63.200 -0.147 0.000 0.852 130 S HN 0.565 nan 8.310 nan 0.000 0.457 131 L N 1.967 123.177 121.223 -0.020 0.000 2.046 131 L HA -0.100 4.242 4.340 0.003 0.000 0.208 131 L C 2.192 179.141 176.870 0.133 0.000 1.077 131 L CA 1.949 56.830 54.840 0.069 0.000 0.747 131 L CB -1.457 40.669 42.059 0.112 0.000 0.896 131 L HN 0.195 nan 8.230 nan 0.000 0.432 132 T N -0.825 113.781 114.554 0.087 0.000 2.708 132 T HA -0.270 4.082 4.350 0.003 0.000 0.266 132 T C 1.733 176.472 174.700 0.065 0.000 1.037 132 T CA 1.732 63.879 62.100 0.078 0.000 1.146 132 T CB -0.251 68.636 68.868 0.033 0.000 0.865 132 T HN 0.489 nan 8.240 nan 0.000 0.435 133 Q N 0.404 120.225 119.800 0.035 0.000 2.030 133 Q HA -0.098 4.244 4.340 0.003 0.000 0.204 133 Q C 2.138 178.167 176.000 0.047 0.000 0.986 133 Q CA 1.331 57.149 55.803 0.025 0.000 0.843 133 Q CB -0.606 28.131 28.738 -0.001 0.000 0.904 133 Q HN 0.274 nan 8.270 nan 0.000 0.420 134 L N 0.109 121.353 121.223 0.035 0.000 2.012 134 L HA -0.153 4.189 4.340 0.003 0.000 0.210 134 L C 2.369 179.402 176.870 0.272 0.000 1.073 134 L CA 2.085 56.947 54.840 0.037 0.000 0.748 134 L CB -1.144 40.805 42.059 -0.183 0.000 0.891 134 L HN 0.242 nan 8.230 nan 0.000 0.431 135 S N -0.361 115.553 115.700 0.356 0.000 2.382 135 S HA -0.144 4.328 4.470 0.003 0.000 0.228 135 S C 1.724 176.432 174.600 0.181 0.000 1.027 135 S CA 1.072 59.505 58.200 0.388 0.000 0.991 135 S CB -0.340 63.081 63.200 0.368 0.000 0.823 135 S HN 0.495 nan 8.310 nan 0.000 0.469 136 N N 1.570 120.336 118.700 0.111 0.000 2.120 136 N HA -0.027 4.715 4.740 0.003 0.000 0.188 136 N C 1.871 177.422 175.510 0.068 0.000 1.024 136 N CA 1.197 54.280 53.050 0.056 0.000 0.852 136 N CB -0.577 37.929 38.487 0.031 0.000 1.003 136 N HN 0.260 nan 8.380 nan 0.000 0.424 137 S N 1.278 117.031 115.700 0.089 0.000 2.368 137 S HA -0.088 4.384 4.470 0.003 0.000 0.225 137 S C 1.903 176.569 174.600 0.109 0.000 1.030 137 S CA 0.782 59.033 58.200 0.084 0.000 0.999 137 S CB -0.194 63.051 63.200 0.075 0.000 0.844 137 S HN 0.342 nan 8.310 nan 0.000 0.459 138 M N 1.872 121.581 119.600 0.182 0.000 2.082 138 M HA -0.203 4.279 4.480 0.003 0.000 0.258 138 M C 1.978 178.328 176.300 0.083 0.000 1.069 138 M CA 1.747 57.152 55.300 0.174 0.000 1.102 138 M CB -1.005 31.742 32.600 0.246 0.000 1.336 138 M HN 0.336 nan 8.290 nan 0.000 0.404 139 Q N -0.003 119.835 119.800 0.063 0.000 2.061 139 Q HA -0.200 4.141 4.340 0.003 0.000 0.204 139 Q C 1.806 177.827 176.000 0.036 0.000 0.984 139 Q CA 1.854 57.676 55.803 0.031 0.000 0.846 139 Q CB -0.323 28.419 28.738 0.006 0.000 0.902 139 Q HN 0.606 nan 8.270 nan 0.000 0.421 140 N N 0.555 119.278 118.700 0.038 0.000 2.084 140 N HA -0.117 4.624 4.740 0.003 0.000 0.190 140 N C 1.418 176.949 175.510 0.035 0.000 1.030 140 N CA 1.009 54.079 53.050 0.033 0.000 0.849 140 N CB -0.409 38.095 38.487 0.029 0.000 1.012 140 N HN 0.253 nan 8.380 nan 0.000 0.423 141 N N 0.974 119.699 118.700 0.042 0.000 2.142 141 N HA -0.092 4.650 4.740 0.003 0.000 0.186 141 N C 1.805 177.335 175.510 0.034 0.000 1.023 141 N CA 0.345 53.417 53.050 0.037 0.000 0.852 141 N CB -0.495 38.018 38.487 0.043 0.000 0.998 141 N HN 0.141 nan 8.380 nan 0.000 0.424 142 L N 1.968 123.214 121.223 0.038 0.000 2.042 142 L HA -0.092 4.250 4.340 0.003 0.000 0.210 142 L C 2.247 179.141 176.870 0.041 0.000 1.076 142 L CA 1.532 56.392 54.840 0.033 0.000 0.749 142 L CB -0.374 41.705 42.059 0.033 0.000 0.893 142 L HN 0.040 nan 8.230 nan 0.000 0.432 143 R N -0.880 119.647 120.500 0.046 0.000 2.091 143 R HA -0.155 4.187 4.340 0.003 0.000 0.238 143 R C 2.241 178.568 176.300 0.044 0.000 1.136 143 R CA 1.808 57.938 56.100 0.050 0.000 0.959 143 R CB -0.549 29.777 30.300 0.043 0.000 0.856 143 R HN 0.400 nan 8.270 nan 0.000 0.437 144 L N 0.407 121.650 121.223 0.034 0.000 2.191 144 L HA -0.161 4.181 4.340 0.003 0.000 0.212 144 L C 2.026 178.914 176.870 0.030 0.000 1.103 144 L CA 0.986 55.844 54.840 0.029 0.000 0.769 144 L CB -0.193 41.880 42.059 0.022 0.000 0.908 144 L HN 0.195 nan 8.230 nan 0.000 0.438 145 L N -1.236 120.004 121.223 0.028 0.000 2.558 145 L HA 0.046 4.388 4.340 0.003 0.000 0.225 145 L C 1.564 178.446 176.870 0.019 0.000 1.128 145 L CA 0.337 55.188 54.840 0.018 0.000 0.868 145 L CB 0.093 42.155 42.059 0.006 0.000 1.006 145 L HN 0.281 nan 8.230 nan 0.000 0.454 146 M N -1.343 118.287 119.600 0.050 0.000 2.589 146 M HA 0.146 4.628 4.480 0.003 0.000 0.344 146 M C 0.365 176.771 176.300 0.176 0.000 1.168 146 M CA -0.085 55.273 55.300 0.096 0.000 0.956 146 M CB 0.728 33.399 32.600 0.119 0.000 1.370 146 M HN -0.094 nan 8.290 nan 0.000 0.518 147 T N 2.263 116.881 114.554 0.107 0.000 2.937 147 T HA 0.016 4.368 4.350 0.003 0.000 0.316 147 T C -1.528 173.245 174.700 0.123 0.000 1.079 147 T CA -0.588 61.566 62.100 0.091 0.000 1.131 147 T CB 0.818 69.718 68.868 0.054 0.000 1.000 147 T HN 0.093 nan 8.240 nan 0.000 0.549 148 P HA -0.128 nan 4.420 nan 0.000 0.216 148 P C 1.766 179.126 177.300 0.100 0.000 1.153 148 P CA 0.914 64.085 63.100 0.119 0.000 0.858 148 P CB 0.050 31.785 31.700 0.059 0.000 0.789 149 S N -0.911 114.828 115.700 0.066 0.000 2.356 149 S HA -0.183 4.289 4.470 0.003 0.000 0.223 149 S C 1.917 176.550 174.600 0.055 0.000 1.032 149 S CA 1.219 59.450 58.200 0.051 0.000 1.005 149 S CB -0.820 62.401 63.200 0.034 0.000 0.867 149 S HN 0.039 nan 8.310 nan 0.000 0.449 150 E N 0.556 120.790 120.200 0.056 0.000 2.150 150 E HA -0.023 4.329 4.350 0.003 0.000 0.193 150 E C 1.670 178.303 176.600 0.056 0.000 0.985 150 E CA 0.781 57.208 56.400 0.045 0.000 0.814 150 E CB -0.232 29.489 29.700 0.035 0.000 0.752 150 E HN 0.497 nan 8.360 nan 0.000 0.466 151 M N -0.731 118.929 119.600 0.099 0.000 2.618 151 M HA 0.112 4.594 4.480 0.003 0.000 0.240 151 M C 0.840 177.277 176.300 0.228 0.000 1.123 151 M CA 0.473 55.862 55.300 0.150 0.000 1.060 151 M CB -0.369 32.354 32.600 0.205 0.000 1.535 151 M HN 0.151 nan 8.290 nan 0.000 0.507 152 G N 1.582 110.461 108.800 0.132 0.000 2.198 152 G HA2 -0.236 3.725 3.960 0.003 0.000 0.257 152 G HA3 -0.236 3.725 3.960 0.003 0.000 0.257 152 G C 0.270 175.211 174.900 0.069 0.000 1.042 152 G CA -0.041 45.112 45.100 0.088 0.000 0.791 152 G HN 0.504 nan 8.290 nan 0.000 0.502 153 L N -1.131 120.146 121.223 0.090 0.000 3.094 153 L HA 0.363 4.705 4.340 0.003 0.000 0.254 153 L C 1.544 178.435 176.870 0.034 0.000 1.298 153 L CA -0.182 54.696 54.840 0.064 0.000 1.050 153 L CB 0.489 42.621 42.059 0.121 0.000 1.420 153 L HN 0.155 nan 8.230 nan 0.000 0.548 154 K N -1.389 119.028 120.400 0.027 0.000 2.358 154 K HA 0.180 4.502 4.320 0.003 0.000 0.197 154 K C 1.352 177.957 176.600 0.009 0.000 1.025 154 K CA 0.169 56.466 56.287 0.017 0.000 1.104 154 K CB 0.739 33.250 32.500 0.019 0.000 0.855 154 K HN 0.029 nan 8.250 nan 0.000 0.531 155 T N -0.446 114.113 114.554 0.008 0.000 2.978 155 T HA 0.092 4.444 4.350 0.003 0.000 0.248 155 T C 0.059 174.763 174.700 0.007 0.000 1.018 155 T CA 0.213 62.317 62.100 0.007 0.000 1.026 155 T CB 0.539 69.412 68.868 0.008 0.000 1.032 155 T HN 0.276 nan 8.240 nan 0.000 0.485 156 S N -0.431 115.271 115.700 0.004 0.000 2.615 156 S HA 0.439 4.911 4.470 0.003 0.000 0.269 156 S C 0.371 174.961 174.600 -0.018 0.000 1.161 156 S CA -0.810 57.396 58.200 0.010 0.000 0.817 156 S CB 2.053 65.273 63.200 0.035 0.000 1.131 156 S HN 0.125 nan 8.310 nan 0.000 0.467 157 E N -0.210 119.975 120.200 -0.025 0.000 2.047 157 E HA -0.008 4.344 4.350 0.003 0.000 0.191 157 E C -0.591 175.832 176.600 -0.295 0.000 0.987 157 E CA 0.807 57.105 56.400 -0.169 0.000 0.799 157 E CB 0.084 29.674 29.700 -0.183 0.000 0.752 157 E HN 0.628 nan 8.360 nan 0.000 0.449 158 W N 0.596 121.868 121.300 -0.047 0.000 2.570 158 W HA 0.440 5.102 4.660 0.003 0.000 0.337 158 W C -0.017 176.387 176.519 -0.191 0.000 1.067 158 W CA -0.799 56.485 57.345 -0.102 0.000 1.229 158 W CB 1.195 30.608 29.460 -0.077 0.000 1.355 158 W HN -0.312 nan 8.180 nan 0.000 0.555 159 K N 2.951 123.267 120.400 -0.141 0.000 2.376 159 K HA 0.367 4.689 4.320 0.003 0.000 0.257 159 K C -0.945 175.422 176.600 -0.388 0.000 0.939 159 K CA -0.809 55.269 56.287 -0.348 0.000 0.809 159 K CB 1.529 33.672 32.500 -0.595 0.000 1.121 159 K HN 0.507 nan 8.250 nan 0.000 0.425 160 K N 2.078 122.381 120.400 -0.162 0.000 2.172 160 K HA 0.282 4.604 4.320 0.003 0.000 0.276 160 K C -0.642 175.944 176.600 -0.024 0.000 1.013 160 K CA -0.530 55.711 56.287 -0.075 0.000 0.913 160 K CB 0.975 33.452 32.500 -0.038 0.000 1.055 160 K HN 0.487 nan 8.250 nan 0.000 0.461 161 D N 0.116 120.547 120.400 0.051 0.000 2.622 161 D HA 0.285 4.927 4.640 0.003 0.000 0.255 161 D C -0.975 175.379 176.300 0.089 0.000 1.246 161 D CA -0.483 53.574 54.000 0.095 0.000 0.795 161 D CB 1.694 42.611 40.800 0.195 0.000 1.369 161 D HN 0.542 nan 8.370 nan 0.000 0.425 162 G N 0.889 109.731 108.800 0.070 0.000 2.403 162 G HA2 0.296 4.258 3.960 0.003 0.000 0.259 162 G HA3 0.296 4.258 3.960 0.003 0.000 0.259 162 G C 0.948 175.897 174.900 0.082 0.000 1.244 162 G CA -0.305 44.833 45.100 0.064 0.000 0.849 162 G HN 0.396 nan 8.290 nan 0.000 0.532 163 L N 3.482 124.779 121.223 0.125 0.000 2.046 163 L HA -0.020 4.322 4.340 0.003 0.000 0.208 163 L C 2.274 179.246 176.870 0.170 0.000 1.077 163 L CA 1.728 56.679 54.840 0.185 0.000 0.747 163 L CB -0.593 41.638 42.059 0.288 0.000 0.896 163 L HN 0.629 nan 8.230 nan 0.000 0.432 164 F N 0.549 120.338 119.950 -0.268 0.000 2.102 164 F HA -0.242 4.287 4.527 0.003 0.000 0.298 164 F C 2.411 178.106 175.800 -0.176 0.000 1.105 164 F CA 2.006 59.596 58.000 -0.685 0.000 1.239 164 F CB -0.691 37.494 39.000 -1.360 0.000 0.991 164 F HN 0.335 nan 8.300 nan 0.000 0.474 165 N N 0.489 119.107 118.700 -0.138 0.000 2.104 165 N HA -0.216 4.526 4.740 0.003 0.000 0.190 165 N C 1.824 177.285 175.510 -0.082 0.000 1.024 165 N CA 1.730 54.728 53.050 -0.086 0.000 0.853 165 N CB -0.531 37.974 38.487 0.029 0.000 1.008 165 N HN 0.400 nan 8.380 nan 0.000 0.424 166 L N 0.137 121.326 121.223 -0.056 0.000 1.994 166 L HA -0.101 4.241 4.340 0.003 0.000 0.208 166 L C 2.221 179.020 176.870 -0.118 0.000 1.071 166 L CA 1.637 56.426 54.840 -0.084 0.000 0.745 166 L CB -1.009 41.016 42.059 -0.056 0.000 0.892 166 L HN 0.294 nan 8.230 nan 0.000 0.431 167 C N -1.406 117.851 119.300 -0.070 0.000 2.429 167 C HA -0.195 4.267 4.460 0.003 0.000 0.277 167 C C 2.579 177.557 174.990 -0.020 0.000 1.262 167 C CA 0.890 59.887 59.018 -0.037 0.000 1.733 167 C CB -1.186 26.583 27.740 0.049 0.000 2.010 167 C HN 0.633 nan 8.230 nan 0.000 0.483 168 Y N 0.625 120.771 120.300 -0.258 0.000 2.145 168 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 168 Y C 2.986 178.770 175.900 -0.193 0.000 1.145 168 Y CA 1.287 59.264 58.100 -0.206 0.000 1.148 168 Y CB -0.193 38.010 38.460 -0.428 0.000 0.981 168 Y HN 0.332 nan 8.280 nan 0.000 0.507 169 S N 0.343 115.818 115.700 -0.375 0.000 2.365 169 S HA -0.229 4.243 4.470 0.003 0.000 0.225 169 S C 1.880 176.261 174.600 -0.366 0.000 1.039 169 S CA 1.704 59.322 58.200 -0.970 0.000 1.033 169 S CB -0.583 62.126 63.200 -0.817 0.000 0.887 169 S HN 0.465 nan 8.310 nan 0.000 0.447 170 L N 0.625 121.737 121.223 -0.184 0.000 2.027 170 L HA -0.027 4.315 4.340 0.003 0.000 0.206 170 L C 2.474 179.338 176.870 -0.009 0.000 1.074 170 L CA 1.107 55.892 54.840 -0.092 0.000 0.745 170 L CB -0.439 41.559 42.059 -0.101 0.000 0.898 170 L HN 0.336 nan 8.230 nan 0.000 0.433 171 L N -1.522 119.724 121.223 0.039 0.000 2.179 171 L HA -0.183 4.159 4.340 0.003 0.000 0.208 171 L C 2.528 179.475 176.870 0.128 0.000 1.096 171 L CA 0.868 55.753 54.840 0.075 0.000 0.779 171 L CB -0.396 41.707 42.059 0.073 0.000 0.922 171 L HN 0.192 nan 8.230 nan 0.000 0.443 172 F N 1.350 121.350 119.950 0.083 0.000 2.069 172 F HA -0.265 4.263 4.527 0.003 0.000 0.298 172 F C 2.478 178.309 175.800 0.052 0.000 1.113 172 F CA 1.764 59.813 58.000 0.081 0.000 1.214 172 F CB -0.074 38.993 39.000 0.111 0.000 0.978 172 F HN -0.147 nan 8.300 nan 0.000 0.474 173 K N -0.465 120.025 120.400 0.151 0.000 2.057 173 K HA -0.124 4.198 4.320 0.003 0.000 0.207 173 K C 1.968 178.581 176.600 0.022 0.000 1.049 173 K CA 1.929 58.278 56.287 0.103 0.000 0.931 173 K CB -0.563 32.000 32.500 0.104 0.000 0.714 173 K HN 0.280 nan 8.250 nan 0.000 0.440 174 T N 0.296 114.863 114.554 0.022 0.000 2.708 174 T HA -0.130 4.222 4.350 0.003 0.000 0.266 174 T C 1.977 176.715 174.700 0.064 0.000 1.037 174 T CA 1.583 63.705 62.100 0.037 0.000 1.146 174 T CB -0.571 68.318 68.868 0.035 0.000 0.865 174 T HN 0.472 nan 8.240 nan 0.000 0.435 175 G N -0.033 108.798 108.800 0.052 0.000 2.402 175 G HA2 -0.214 3.748 3.960 0.003 0.000 0.216 175 G HA3 -0.214 3.748 3.960 0.003 0.000 0.216 175 G C 1.412 176.369 174.900 0.095 0.000 1.162 175 G CA 0.613 45.795 45.100 0.137 0.000 0.777 175 G HN 0.490 nan 8.290 nan 0.000 0.539 176 Y N 1.298 121.423 120.300 -0.292 0.000 2.114 176 Y HA -0.034 4.517 4.550 0.003 0.000 0.284 176 Y C 2.558 178.424 175.900 -0.056 0.000 1.143 176 Y CA 1.229 59.109 58.100 -0.367 0.000 1.135 176 Y CB -0.571 37.431 38.460 -0.764 0.000 0.980 176 Y HN 0.107 nan 8.280 nan 0.000 0.499 177 L N -0.859 120.242 121.223 -0.205 0.000 2.042 177 L HA -0.264 4.078 4.340 0.003 0.000 0.210 177 L C 2.285 179.119 176.870 -0.060 0.000 1.076 177 L CA 1.964 56.683 54.840 -0.201 0.000 0.749 177 L CB -0.859 41.150 42.059 -0.083 0.000 0.893 177 L HN 0.251 nan 8.230 nan 0.000 0.432 178 T N -1.016 113.565 114.554 0.045 0.000 2.732 178 T HA -0.106 4.246 4.350 0.003 0.000 0.261 178 T C 1.916 176.675 174.700 0.098 0.000 1.040 178 T CA 1.257 63.417 62.100 0.100 0.000 1.145 178 T CB -0.125 68.877 68.868 0.224 0.000 0.866 178 T HN 0.051 nan 8.240 nan 0.000 0.427 179 V N 0.216 120.242 119.914 0.187 0.000 2.488 179 V HA 0.058 4.180 4.120 0.003 0.000 0.246 179 V C 1.794 178.028 176.094 0.233 0.000 1.046 179 V CA 1.384 63.823 62.300 0.232 0.000 1.053 179 V CB -0.620 31.416 31.823 0.355 0.000 0.679 179 V HN 0.451 nan 8.190 nan 0.000 0.458 180 F N 0.439 120.398 119.950 0.014 0.000 2.749 180 F HA 0.393 4.922 4.527 0.003 0.000 0.300 180 F C 1.835 177.575 175.800 -0.101 0.000 1.103 180 F CA 0.488 58.481 58.000 -0.013 0.000 1.342 180 F CB -0.019 38.981 39.000 0.000 0.000 1.098 180 F HN 0.283 nan 8.300 nan 0.000 0.586 181 G N 1.597 110.415 108.800 0.029 0.000 2.356 181 G HA2 -0.232 3.730 3.960 0.003 0.000 0.296 181 G HA3 -0.232 3.730 3.960 0.003 0.000 0.296 181 G C 0.435 175.294 174.900 -0.069 0.000 1.022 181 G CA 0.295 45.379 45.100 -0.027 0.000 0.961 181 G HN 0.554 nan 8.290 nan 0.000 0.510 182 A N 0.354 123.053 122.820 -0.202 0.000 3.163 182 A HA 0.531 4.853 4.320 0.003 0.000 0.283 182 A C 1.662 179.151 177.584 -0.159 0.000 1.412 182 A CA 0.781 52.673 52.037 -0.241 0.000 1.053 182 A CB 0.013 18.612 19.000 -0.668 0.000 1.082 182 A HN 0.690 nan 8.150 nan 0.000 0.639 183 E N 0.661 120.812 120.200 -0.081 0.000 2.409 183 E HA -0.250 4.101 4.350 0.003 0.000 0.198 183 E C 0.895 177.487 176.600 -0.014 0.000 1.024 183 E CA 1.233 57.608 56.400 -0.042 0.000 0.861 183 E CB -0.841 28.844 29.700 -0.026 0.000 0.788 183 E HN 0.889 nan 8.360 nan 0.000 0.521 184 N N 1.123 119.821 118.700 -0.003 0.000 2.348 184 N HA -0.151 4.591 4.740 0.003 0.000 0.185 184 N C 0.320 175.843 175.510 0.021 0.000 1.019 184 N CA 0.740 53.800 53.050 0.017 0.000 0.880 184 N CB -0.227 38.281 38.487 0.035 0.000 0.965 184 N HN -0.013 nan 8.380 nan 0.000 0.437 185 N N 1.760 120.475 118.700 0.026 0.000 2.414 185 N HA 0.044 4.785 4.740 0.003 0.000 0.256 185 N C -0.624 174.898 175.510 0.020 0.000 1.029 185 N CA -0.372 52.699 53.050 0.036 0.000 0.948 185 N CB 0.847 39.398 38.487 0.107 0.000 1.102 185 N HN 0.447 nan 8.380 nan 0.000 0.496 186 N N 0.237 118.940 118.700 0.004 0.000 2.285 186 N HA -0.018 4.724 4.740 0.003 0.000 0.262 186 N C 1.104 176.618 175.510 0.008 0.000 1.299 186 N CA -0.375 52.677 53.050 0.002 0.000 0.930 186 N CB 0.049 38.532 38.487 -0.006 0.000 1.157 186 N HN 0.266 nan 8.380 nan 0.000 0.532 187 S N -1.235 114.469 115.700 0.007 0.000 2.356 187 S HA -0.140 4.332 4.470 0.003 0.000 0.223 187 S C 1.800 176.403 174.600 0.007 0.000 1.032 187 S CA 1.424 59.632 58.200 0.013 0.000 1.005 187 S CB -1.025 62.181 63.200 0.011 0.000 0.867 187 S HN 0.725 nan 8.310 nan 0.000 0.449 188 A N 1.028 123.842 122.820 -0.010 0.000 1.969 188 A HA 0.295 4.617 4.320 0.003 0.000 0.218 188 A C 2.407 179.958 177.584 -0.054 0.000 1.169 188 A CA 1.673 53.695 52.037 -0.025 0.000 0.635 188 A CB -1.181 17.801 19.000 -0.031 0.000 0.810 188 A HN 0.742 nan 8.150 nan 0.000 0.445 189 A N -0.096 122.684 122.820 -0.066 0.000 1.898 189 A HA -0.005 4.316 4.320 0.003 0.000 0.216 189 A C 2.126 179.671 177.584 -0.065 0.000 1.181 189 A CA 1.383 53.345 52.037 -0.125 0.000 0.620 189 A CB -0.559 18.377 19.000 -0.106 0.000 0.819 189 A HN 0.463 nan 8.150 nan 0.000 0.442 190 L N -0.771 120.473 121.223 0.035 0.000 2.083 190 L HA -0.159 4.182 4.340 0.003 0.000 0.209 190 L C 2.767 179.719 176.870 0.138 0.000 1.083 190 L CA 1.721 56.645 54.840 0.139 0.000 0.752 190 L CB -0.902 41.248 42.059 0.151 0.000 0.899 190 L HN 0.333 nan 8.230 nan 0.000 0.433 191 T N -1.150 113.448 114.554 0.072 0.000 2.746 191 T HA -0.274 4.078 4.350 0.003 0.000 0.267 191 T C 1.836 176.577 174.700 0.068 0.000 1.039 191 T CA 1.462 63.615 62.100 0.089 0.000 1.142 191 T CB -0.135 68.760 68.868 0.045 0.000 0.866 191 T HN 0.340 nan 8.240 nan 0.000 0.444 192 Q N 0.330 120.111 119.800 -0.031 0.000 2.061 192 Q HA -0.102 4.240 4.340 0.003 0.000 0.204 192 Q C 2.281 178.270 176.000 -0.019 0.000 0.984 192 Q CA 1.527 57.272 55.803 -0.096 0.000 0.846 192 Q CB -0.326 28.225 28.738 -0.312 0.000 0.902 192 Q HN 0.529 nan 8.270 nan 0.000 0.421 193 I N -0.046 120.513 120.570 -0.019 0.000 2.163 193 I HA -0.298 3.874 4.170 0.003 0.000 0.243 193 I C 2.295 178.437 176.117 0.042 0.000 1.085 193 I CA 1.433 62.825 61.300 0.155 0.000 1.347 193 I CB -0.451 37.630 38.000 0.135 0.000 1.044 193 I HN 0.365 nan 8.210 nan 0.000 0.408 194 Y N 1.918 122.105 120.300 -0.187 0.000 2.145 194 Y HA -0.264 4.287 4.550 0.003 0.000 0.286 194 Y C 2.386 178.058 175.900 -0.379 0.000 1.145 194 Y CA 1.745 59.478 58.100 -0.612 0.000 1.148 194 Y CB -0.353 37.857 38.460 -0.416 0.000 0.981 194 Y HN 0.176 nan 8.280 nan 0.000 0.507 195 E N -0.458 119.525 120.200 -0.361 0.000 2.150 195 E HA -0.215 4.137 4.350 0.003 0.000 0.193 195 E C 1.984 178.424 176.600 -0.267 0.000 0.985 195 E CA 1.200 57.369 56.400 -0.384 0.000 0.814 195 E CB -0.069 29.552 29.700 -0.131 0.000 0.752 195 E HN 0.434 nan 8.360 nan 0.000 0.466 196 E N 0.362 120.509 120.200 -0.089 0.000 2.107 196 E HA -0.141 4.211 4.350 0.003 0.000 0.191 196 E C 1.538 178.094 176.600 -0.073 0.000 0.982 196 E CA 0.564 56.950 56.400 -0.023 0.000 0.809 196 E CB -0.200 29.597 29.700 0.163 0.000 0.756 196 E HN 0.201 nan 8.360 nan 0.000 0.459 197 F N 1.102 120.897 119.950 -0.258 0.000 2.134 197 F HA -0.165 4.364 4.527 0.003 0.000 0.299 197 F C 1.984 177.639 175.800 -0.241 0.000 1.097 197 F CA 1.418 59.288 58.000 -0.217 0.000 1.264 197 F CB 0.011 38.760 39.000 -0.419 0.000 1.001 197 F HN -0.066 nan 8.300 nan 0.000 0.479 198 R N 0.408 120.570 120.500 -0.563 0.000 2.091 198 R HA -0.177 4.165 4.340 0.003 0.000 0.238 198 R C 2.396 178.463 176.300 -0.389 0.000 1.136 198 R CA 1.579 57.325 56.100 -0.589 0.000 0.959 198 R CB -1.017 28.861 30.300 -0.704 0.000 0.856 198 R HN 0.333 nan 8.270 nan 0.000 0.437 199 R N -0.197 120.124 120.500 -0.298 0.000 2.094 199 R HA -0.189 4.153 4.340 0.003 0.000 0.239 199 R C 2.259 178.430 176.300 -0.214 0.000 1.137 199 R CA 2.001 57.974 56.100 -0.212 0.000 0.943 199 R CB -0.464 29.743 30.300 -0.156 0.000 0.850 199 R HN 0.182 nan 8.270 nan 0.000 0.433 200 F N 1.508 121.245 119.950 -0.356 0.000 2.075 200 F HA -0.195 4.333 4.527 0.003 0.000 0.297 200 F C 1.920 177.458 175.800 -0.438 0.000 1.113 200 F CA 2.142 59.913 58.000 -0.382 0.000 1.218 200 F CB -0.703 38.082 39.000 -0.358 0.000 0.984 200 F HN 0.093 nan 8.300 nan 0.000 0.472 201 D N 0.189 120.158 120.400 -0.719 0.000 2.123 201 D HA -0.219 4.423 4.640 0.003 0.000 0.196 201 D C 2.062 178.070 176.300 -0.487 0.000 0.992 201 D CA 1.670 55.254 54.000 -0.694 0.000 0.833 201 D CB -0.198 40.259 40.800 -0.571 0.000 0.954 201 D HN 0.340 nan 8.370 nan 0.000 0.455 202 K N -0.713 119.466 120.400 -0.370 0.000 2.152 202 K HA -0.065 4.257 4.320 0.003 0.000 0.206 202 K C 1.825 178.234 176.600 -0.319 0.000 1.048 202 K CA 0.828 56.958 56.287 -0.260 0.000 0.933 202 K CB -0.012 32.369 32.500 -0.199 0.000 0.721 202 K HN 0.277 nan 8.250 nan 0.000 0.447 203 L N 0.598 121.565 121.223 -0.426 0.000 2.607 203 L HA 0.086 4.428 4.340 0.003 0.000 0.228 203 L C 1.874 178.402 176.870 -0.570 0.000 1.123 203 L CA -0.182 54.408 54.840 -0.416 0.000 0.890 203 L CB 0.009 41.864 42.059 -0.340 0.000 1.103 203 L HN 0.149 nan 8.230 nan 0.000 0.468 204 L N 1.339 122.077 121.223 -0.808 0.000 2.012 204 L HA -0.143 4.199 4.340 0.003 0.000 0.210 204 L C -0.460 175.882 176.870 -0.880 0.000 1.073 204 L CA 1.947 56.181 54.840 -1.010 0.000 0.748 204 L CB -0.817 40.497 42.059 -1.242 0.000 0.891 204 L HN 0.160 nan 8.230 nan 0.000 0.431 205 P HA -0.164 nan 4.420 nan 0.000 0.216 205 P C 1.195 178.271 177.300 -0.373 0.000 1.153 205 P CA 1.500 64.131 63.100 -0.781 0.000 0.848 205 P CB -0.019 31.421 31.700 -0.433 0.000 0.787 206 K N -0.572 119.643 120.400 -0.309 0.000 2.097 206 K HA -0.076 4.246 4.320 0.003 0.000 0.206 206 K C 2.045 178.518 176.600 -0.212 0.000 1.049 206 K CA 1.093 57.255 56.287 -0.208 0.000 0.933 206 K CB -0.673 31.715 32.500 -0.186 0.000 0.717 206 K HN 0.168 nan 8.250 nan 0.000 0.442 207 L N 0.257 121.302 121.223 -0.298 0.000 2.046 207 L HA -0.176 4.166 4.340 0.003 0.000 0.208 207 L C 2.535 179.273 176.870 -0.219 0.000 1.077 207 L CA 1.146 55.826 54.840 -0.266 0.000 0.747 207 L CB -0.530 41.316 42.059 -0.355 0.000 0.896 207 L HN 0.189 nan 8.230 nan 0.000 0.432 208 A N -0.047 122.616 122.820 -0.261 0.000 1.969 208 A HA -0.150 4.171 4.320 0.003 0.000 0.218 208 A C 2.248 179.818 177.584 -0.024 0.000 1.169 208 A CA 1.311 53.276 52.037 -0.120 0.000 0.635 208 A CB -0.332 18.657 19.000 -0.018 0.000 0.810 208 A HN 0.357 nan 8.150 nan 0.000 0.445 209 R N -1.399 119.073 120.500 -0.046 0.000 2.362 209 R HA 0.140 4.482 4.340 0.003 0.000 0.227 209 R C -0.132 176.141 176.300 -0.044 0.000 0.905 209 R CA 0.583 56.664 56.100 -0.032 0.000 1.067 209 R CB 0.121 30.402 30.300 -0.031 0.000 1.078 209 R HN 0.344 nan 8.270 nan 0.000 0.516 210 T N 0.208 114.727 114.554 -0.058 0.000 4.039 210 T HA -0.143 4.209 4.350 0.003 0.000 0.352 210 T C 0.432 175.104 174.700 -0.046 0.000 0.756 210 T CA 1.553 63.624 62.100 -0.048 0.000 1.923 210 T CB -1.251 67.606 68.868 -0.019 0.000 1.848 210 T HN 0.276 nan 8.240 nan 0.000 0.835 211 T N 0.385 114.900 114.554 -0.065 0.000 3.129 211 T HA 0.321 4.673 4.350 0.003 0.000 0.267 211 T C 1.039 175.698 174.700 -0.069 0.000 1.018 211 T CA 0.190 62.256 62.100 -0.057 0.000 0.903 211 T CB 0.248 69.085 68.868 -0.052 0.000 1.067 211 T HN 0.644 nan 8.240 nan 0.000 0.549 212 V N 2.687 122.551 119.914 -0.084 0.000 2.572 212 V HA 0.413 4.535 4.120 0.003 0.000 0.291 212 V C 0.443 176.497 176.094 -0.067 0.000 1.039 212 V CA -1.604 60.643 62.300 -0.089 0.000 1.055 212 V CB -0.205 31.552 31.823 -0.109 0.000 0.969 212 V HN 0.411 nan 8.190 nan 0.000 0.482 213 N N 3.626 122.288 118.700 -0.063 0.000 2.322 213 N HA 0.115 4.857 4.740 0.003 0.000 0.270 213 N C 0.787 176.264 175.510 -0.054 0.000 1.286 213 N CA -0.038 52.981 53.050 -0.051 0.000 0.948 213 N CB 0.458 38.918 38.487 -0.046 0.000 1.164 213 N HN 0.726 nan 8.380 nan 0.000 0.551 214 K N -0.561 119.811 120.400 -0.046 0.000 2.057 214 K HA -0.093 4.229 4.320 0.003 0.000 0.206 214 K C 1.381 177.950 176.600 -0.052 0.000 1.050 214 K CA 1.239 57.498 56.287 -0.046 0.000 0.935 214 K CB -0.029 32.448 32.500 -0.037 0.000 0.715 214 K HN 0.587 nan 8.250 nan 0.000 0.439 215 E N 0.301 120.470 120.200 -0.052 0.000 2.072 215 E HA -0.190 4.162 4.350 0.003 0.000 0.191 215 E C 1.928 178.486 176.600 -0.070 0.000 0.985 215 E CA 1.263 57.629 56.400 -0.057 0.000 0.801 215 E CB 0.038 29.708 29.700 -0.051 0.000 0.750 215 E HN 0.422 nan 8.360 nan 0.000 0.452 216 E N 0.988 121.142 120.200 -0.077 0.000 2.106 216 E HA -0.183 4.168 4.350 0.003 0.000 0.192 216 E C 2.022 178.560 176.600 -0.104 0.000 0.984 216 E CA 0.870 57.213 56.400 -0.096 0.000 0.806 216 E CB 0.013 29.651 29.700 -0.103 0.000 0.750 216 E HN 0.027 nan 8.360 nan 0.000 0.458 217 K N 0.939 121.285 120.400 -0.090 0.000 2.057 217 K HA -0.201 4.121 4.320 0.003 0.000 0.207 217 K C 2.146 178.692 176.600 -0.089 0.000 1.049 217 K CA 1.350 57.584 56.287 -0.088 0.000 0.931 217 K CB 0.120 32.578 32.500 -0.071 0.000 0.714 217 K HN 0.057 nan 8.250 nan 0.000 0.440 218 Q N 0.084 119.835 119.800 -0.081 0.000 2.079 218 Q HA -0.119 4.223 4.340 0.003 0.000 0.200 218 Q C 2.104 178.044 176.000 -0.100 0.000 0.974 218 Q CA 1.584 57.338 55.803 -0.082 0.000 0.840 218 Q CB -0.034 28.663 28.738 -0.068 0.000 0.898 218 Q HN 0.381 nan 8.270 nan 0.000 0.430 219 I N 0.343 120.852 120.570 -0.101 0.000 2.252 219 I HA -0.261 3.911 4.170 0.003 0.000 0.245 219 I C 2.392 178.431 176.117 -0.130 0.000 1.102 219 I CA 0.911 62.144 61.300 -0.112 0.000 1.385 219 I CB -0.399 37.537 38.000 -0.107 0.000 1.064 219 I HN 0.165 nan 8.210 nan 0.000 0.414 220 A N -0.027 122.718 122.820 -0.127 0.000 1.877 220 A HA -0.238 4.084 4.320 0.003 0.000 0.216 220 A C 2.509 180.007 177.584 -0.144 0.000 1.186 220 A CA 2.197 54.168 52.037 -0.109 0.000 0.620 220 A CB -0.819 18.108 19.000 -0.123 0.000 0.822 220 A HN 0.415 nan 8.150 nan 0.000 0.443 221 S N -0.298 115.305 115.700 -0.162 0.000 2.383 221 S HA -0.013 4.459 4.470 0.003 0.000 0.227 221 S C 2.148 176.570 174.600 -0.297 0.000 1.026 221 S CA 1.564 59.634 58.200 -0.217 0.000 0.981 221 S CB -0.478 62.639 63.200 -0.139 0.000 0.818 221 S HN 0.817 nan 8.310 nan 0.000 0.472 222 A N 1.409 124.091 122.820 -0.231 0.000 1.898 222 A HA 0.269 4.591 4.320 0.003 0.000 0.216 222 A C 2.512 179.900 177.584 -0.326 0.000 1.181 222 A CA 1.782 53.675 52.037 -0.241 0.000 0.620 222 A CB -1.442 17.459 19.000 -0.165 0.000 0.819 222 A HN 0.806 nan 8.150 nan 0.000 0.442 223 A N -0.229 122.414 122.820 -0.295 0.000 1.877 223 A HA -0.164 4.158 4.320 0.003 0.000 0.216 223 A C 2.259 179.531 177.584 -0.519 0.000 1.186 223 A CA 1.511 53.355 52.037 -0.322 0.000 0.620 223 A CB -0.502 18.392 19.000 -0.177 0.000 0.822 223 A HN 0.524 nan 8.150 nan 0.000 0.443 224 R N -0.325 119.784 120.500 -0.651 0.000 2.091 224 R HA -0.144 4.197 4.340 0.003 0.000 0.238 224 R C 2.137 177.509 176.300 -1.547 0.000 1.136 224 R CA 1.603 57.019 56.100 -1.140 0.000 0.959 224 R CB -0.379 29.212 30.300 -1.183 0.000 0.856 224 R HN 0.671 nan 8.270 nan 0.000 0.437 225 E N 0.559 120.065 120.200 -1.157 0.000 2.077 225 E HA -0.181 4.171 4.350 0.003 0.000 0.193 225 E C 1.968 178.227 176.600 -0.567 0.000 0.989 225 E CA 1.020 56.964 56.400 -0.761 0.000 0.800 225 E CB 0.006 29.455 29.700 -0.419 0.000 0.746 225 E HN 0.327 nan 8.360 nan 0.000 0.452 226 K N 0.650 120.626 120.400 -0.707 0.000 2.026 226 K HA -0.101 4.221 4.320 0.003 0.000 0.208 226 K C 2.361 178.247 176.600 -1.190 0.000 1.048 226 K CA 0.848 56.478 56.287 -1.095 0.000 0.929 226 K CB -0.214 31.528 32.500 -1.264 0.000 0.713 226 K HN 0.108 nan 8.250 nan 0.000 0.439 227 L N -0.321 120.453 121.223 -0.749 0.000 2.083 227 L HA -0.184 4.158 4.340 0.003 0.000 0.209 227 L C 2.446 179.290 176.870 -0.043 0.000 1.083 227 L CA 0.981 55.632 54.840 -0.315 0.000 0.752 227 L CB -0.480 41.435 42.059 -0.239 0.000 0.899 227 L HN 0.300 nan 8.230 nan 0.000 0.433 228 W N 0.564 121.754 121.300 -0.185 0.000 2.338 228 W HA -0.192 4.469 4.660 0.003 0.000 0.304 228 W C 2.625 179.114 176.519 -0.050 0.000 1.212 228 W CA 0.961 58.255 57.345 -0.086 0.000 1.264 228 W CB -0.883 28.521 29.460 -0.093 0.000 1.142 228 W HN 0.186 nan 8.180 nan 0.000 0.512 229 K N -0.597 119.858 120.400 0.091 0.000 2.026 229 K HA -0.184 4.138 4.320 0.003 0.000 0.208 229 K C 1.939 178.674 176.600 0.226 0.000 1.048 229 K CA 1.855 58.190 56.287 0.080 0.000 0.929 229 K CB -0.550 31.919 32.500 -0.053 0.000 0.713 229 K HN -0.016 nan 8.250 nan 0.000 0.439 230 W N 0.980 122.346 121.300 0.111 0.000 2.436 230 W HA 0.009 4.671 4.660 0.003 0.000 0.284 230 W C 1.746 178.357 176.519 0.153 0.000 1.225 230 W CA 0.370 57.780 57.345 0.107 0.000 1.271 230 W CB -0.639 28.864 29.460 0.071 0.000 1.114 230 W HN 0.072 nan 8.180 nan 0.000 0.559 231 L N -0.208 121.238 121.223 0.373 0.000 2.492 231 L HA 0.043 4.385 4.340 0.003 0.000 0.223 231 L C 0.318 177.397 176.870 0.348 0.000 1.132 231 L CA 0.896 55.953 54.840 0.361 0.000 0.850 231 L CB -0.650 41.595 42.059 0.310 0.000 0.966 231 L HN -0.315 nan 8.230 nan 0.000 0.454 232 T N 1.852 116.571 114.554 0.274 0.000 2.893 232 T HA 0.274 4.626 4.350 0.003 0.000 0.324 232 T C -2.400 172.410 174.700 0.183 0.000 1.082 232 T CA -1.110 61.114 62.100 0.205 0.000 0.983 232 T CB 1.485 70.442 68.868 0.149 0.000 1.005 232 T HN -0.114 nan 8.240 nan 0.000 0.475 233 P HA 0.252 nan 4.420 nan 0.000 0.244 233 P C 0.735 178.096 177.300 0.102 0.000 1.769 233 P CA -0.182 63.002 63.100 0.140 0.000 1.102 233 P CB 0.251 32.025 31.700 0.123 0.000 1.937 234 S N 1.965 117.725 115.700 0.100 0.000 2.370 234 S HA -0.126 4.346 4.470 0.003 0.000 0.226 234 S C 2.223 176.858 174.600 0.058 0.000 1.033 234 S CA 1.752 59.995 58.200 0.071 0.000 1.011 234 S CB -0.809 62.432 63.200 0.069 0.000 0.852 234 S HN 0.543 nan 8.310 nan 0.000 0.457 235 G N 1.056 109.895 108.800 0.065 0.000 2.498 235 G HA2 0.045 4.007 3.960 0.003 0.000 0.219 235 G HA3 0.045 4.007 3.960 0.003 0.000 0.219 235 G C 0.416 175.341 174.900 0.043 0.000 1.119 235 G CA 0.361 45.492 45.100 0.052 0.000 0.766 235 G HN 0.356 nan 8.290 nan 0.000 0.552 236 L N 0.291 121.542 121.223 0.047 0.000 2.360 236 L HA 0.371 4.713 4.340 0.003 0.000 0.271 236 L C -0.547 176.342 176.870 0.031 0.000 1.057 236 L CA -0.883 53.979 54.840 0.038 0.000 0.803 236 L CB 1.668 43.752 42.059 0.042 0.000 1.207 236 L HN -0.141 nan 8.230 nan 0.000 0.445 237 D N 1.772 122.185 120.400 0.023 0.000 3.139 237 D HA 0.095 4.737 4.640 0.003 0.000 0.268 237 D C 0.181 176.490 176.300 0.015 0.000 1.322 237 D CA 0.021 54.031 54.000 0.017 0.000 0.940 237 D CB 0.149 40.956 40.800 0.013 0.000 1.050 237 D HN 0.228 nan 8.370 nan 0.000 0.503 238 R N 1.832 122.343 120.500 0.019 0.000 2.242 238 R HA 0.042 4.384 4.340 0.003 0.000 0.334 238 R C 0.341 176.646 176.300 0.008 0.000 1.071 238 R CA -0.455 55.654 56.100 0.015 0.000 0.922 238 R CB 0.520 30.832 30.300 0.021 0.000 1.023 238 R HN -0.099 nan 8.270 nan 0.000 0.458 239 K N 5.468 125.869 120.400 0.003 0.000 2.472 239 K HA 0.067 4.388 4.320 0.003 0.000 0.280 239 K C -2.170 174.426 176.600 -0.008 0.000 1.028 239 K CA -1.189 55.096 56.287 -0.003 0.000 1.045 239 K CB 0.596 33.093 32.500 -0.004 0.000 0.902 239 K HN 0.437 nan 8.250 nan 0.000 0.478 240 P HA 0.102 nan 4.420 nan 0.000 0.268 240 P C -0.617 176.667 177.300 -0.026 0.000 1.204 240 P CA 0.152 63.238 63.100 -0.023 0.000 0.768 240 P CB 0.399 32.080 31.700 -0.031 0.000 0.842 241 R N 2.810 123.291 120.500 -0.032 0.000 2.870 241 R HA 0.080 4.422 4.340 0.003 0.000 0.254 241 R C 0.709 176.983 176.300 -0.044 0.000 1.392 241 R CA -0.034 56.047 56.100 -0.031 0.000 1.322 241 R CB 0.002 30.285 30.300 -0.029 0.000 1.205 241 R HN 0.549 nan 8.270 nan 0.000 0.597 242 E N 0.842 121.019 120.200 -0.037 0.000 2.478 242 E HA -0.133 4.219 4.350 0.003 0.000 0.198 242 E C 0.915 177.500 176.600 -0.026 0.000 1.046 242 E CA 0.594 56.967 56.400 -0.044 0.000 0.870 242 E CB 0.421 30.098 29.700 -0.039 0.000 0.818 242 E HN 0.418 nan 8.360 nan 0.000 0.527 243 Q N -0.015 119.783 119.800 -0.004 0.000 2.384 243 Q HA 0.049 4.391 4.340 0.003 0.000 0.207 243 Q C 1.095 177.156 176.000 0.101 0.000 0.904 243 Q CA 0.164 55.994 55.803 0.046 0.000 0.933 243 Q CB 0.506 29.264 28.738 0.034 0.000 1.077 243 Q HN 0.124 nan 8.270 nan 0.000 0.522 244 S N -0.943 114.758 115.700 0.002 0.000 2.608 244 S HA 0.077 4.549 4.470 0.003 0.000 0.261 244 S C 0.699 175.112 174.600 -0.313 0.000 1.314 244 S CA -0.655 57.508 58.200 -0.062 0.000 0.992 244 S CB 0.910 64.064 63.200 -0.076 0.000 0.935 244 S HN 0.424 nan 8.310 nan 0.000 0.564 245 W N 1.514 122.342 121.300 -0.786 0.000 2.333 245 W HA -0.094 4.568 4.660 0.003 0.000 0.316 245 W C 1.857 178.105 176.519 -0.451 0.000 1.215 245 W CA 1.440 58.166 57.345 -1.032 0.000 1.278 245 W CB -0.675 28.239 29.460 -0.909 0.000 1.154 245 W HN 0.655 nan 8.180 nan 0.000 0.486 246 L N 1.062 122.014 121.223 -0.452 0.000 2.109 246 L HA 0.166 4.508 4.340 0.003 0.000 0.207 246 L C 2.452 179.100 176.870 -0.370 0.000 1.086 246 L CA 2.518 56.987 54.840 -0.619 0.000 0.760 246 L CB -1.387 40.359 42.059 -0.521 0.000 0.910 246 L HN 0.109 nan 8.230 nan 0.000 0.437 247 G N -1.297 107.351 108.800 -0.254 0.000 2.422 247 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 247 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 247 G C 1.642 176.445 174.900 -0.162 0.000 1.146 247 G CA 0.965 45.965 45.100 -0.166 0.000 0.769 247 G HN 0.560 nan 8.290 nan 0.000 0.547 248 S N -0.584 115.005 115.700 -0.185 0.000 2.406 248 S HA -0.109 4.362 4.470 0.003 0.000 0.228 248 S C 2.137 176.647 174.600 -0.151 0.000 1.020 248 S CA 1.216 59.335 58.200 -0.134 0.000 0.965 248 S CB -0.554 62.602 63.200 -0.075 0.000 0.798 248 S HN 0.463 nan 8.310 nan 0.000 0.488 249 Y N 2.677 122.746 120.300 -0.386 0.000 2.163 249 Y HA -0.052 4.500 4.550 0.003 0.000 0.288 249 Y C 2.293 178.052 175.900 -0.236 0.000 1.136 249 Y CA 1.493 59.375 58.100 -0.363 0.000 1.147 249 Y CB -0.697 37.388 38.460 -0.625 0.000 0.987 249 Y HN 0.124 nan 8.280 nan 0.000 0.509 250 V N 0.973 120.710 119.914 -0.295 0.000 2.287 250 V HA -0.318 3.804 4.120 0.003 0.000 0.248 250 V C 2.380 178.327 176.094 -0.246 0.000 1.053 250 V CA 2.365 64.491 62.300 -0.290 0.000 1.027 250 V CB -0.830 30.904 31.823 -0.150 0.000 0.646 250 V HN 0.299 nan 8.190 nan 0.000 0.447 251 K N 0.430 120.721 120.400 -0.181 0.000 2.103 251 K HA -0.240 4.082 4.320 0.003 0.000 0.207 251 K C 2.210 178.724 176.600 -0.143 0.000 1.048 251 K CA 1.857 58.063 56.287 -0.134 0.000 0.930 251 K CB -0.443 31.998 32.500 -0.097 0.000 0.716 251 K HN 0.567 nan 8.250 nan 0.000 0.444 252 Q N 0.024 119.716 119.800 -0.180 0.000 2.046 252 Q HA -0.123 4.219 4.340 0.003 0.000 0.200 252 Q C 2.029 177.928 176.000 -0.168 0.000 0.975 252 Q CA 1.660 57.369 55.803 -0.157 0.000 0.836 252 Q CB -0.106 28.544 28.738 -0.147 0.000 0.896 252 Q HN 0.401 nan 8.270 nan 0.000 0.428 253 L N 0.360 121.418 121.223 -0.275 0.000 2.042 253 L HA -0.248 4.094 4.340 0.003 0.000 0.210 253 L C 2.622 179.399 176.870 -0.154 0.000 1.076 253 L CA 1.496 56.194 54.840 -0.236 0.000 0.749 253 L CB -0.529 41.305 42.059 -0.375 0.000 0.893 253 L HN 0.343 nan 8.230 nan 0.000 0.432 254 Q N -0.148 119.561 119.800 -0.151 0.000 2.084 254 Q HA -0.218 4.124 4.340 0.003 0.000 0.202 254 Q C 1.817 177.769 176.000 -0.080 0.000 0.978 254 Q CA 1.676 57.416 55.803 -0.105 0.000 0.844 254 Q CB -0.077 28.604 28.738 -0.096 0.000 0.898 254 Q HN 0.463 nan 8.270 nan 0.000 0.426 255 D N 0.438 120.791 120.400 -0.079 0.000 2.224 255 D HA -0.108 4.534 4.640 0.003 0.000 0.205 255 D C 0.963 177.232 176.300 -0.050 0.000 0.965 255 D CA 0.900 54.864 54.000 -0.059 0.000 0.852 255 D CB 0.006 40.772 40.800 -0.058 0.000 0.947 255 D HN 0.334 nan 8.370 nan 0.000 0.494 256 E N -0.354 119.815 120.200 -0.053 0.000 2.502 256 E HA 0.172 4.524 4.350 0.003 0.000 0.194 256 E C 1.013 177.593 176.600 -0.033 0.000 1.062 256 E CA 0.289 56.669 56.400 -0.033 0.000 0.867 256 E CB 0.262 29.956 29.700 -0.009 0.000 0.888 256 E HN 0.246 nan 8.360 nan 0.000 0.510 257 G N 1.553 110.326 108.800 -0.045 0.000 2.137 257 G HA2 -0.219 3.743 3.960 0.003 0.000 0.237 257 G HA3 -0.219 3.743 3.960 0.003 0.000 0.237 257 G C 0.115 174.984 174.900 -0.052 0.000 1.002 257 G CA -0.373 44.701 45.100 -0.043 0.000 0.702 257 G HN 0.133 nan 8.290 nan 0.000 0.515 258 I N 2.445 122.973 120.570 -0.069 0.000 2.452 258 I HA 0.240 4.412 4.170 0.003 0.000 0.287 258 I C 0.852 176.915 176.117 -0.090 0.000 1.079 258 I CA -1.062 60.185 61.300 -0.087 0.000 1.387 258 I CB 0.254 38.182 38.000 -0.120 0.000 1.404 258 I HN 0.431 nan 8.210 nan 0.000 0.522 259 D N 5.246 125.595 120.400 -0.085 0.000 2.361 259 D HA 0.150 4.792 4.640 0.003 0.000 0.239 259 D C 1.087 177.332 176.300 -0.092 0.000 1.200 259 D CA -0.224 53.729 54.000 -0.079 0.000 0.915 259 D CB 0.730 41.489 40.800 -0.069 0.000 1.170 259 D HN 0.512 nan 8.370 nan 0.000 0.444 260 A N 0.531 123.306 122.820 -0.076 0.000 1.917 260 A HA -0.284 4.037 4.320 0.003 0.000 0.219 260 A C 1.999 179.526 177.584 -0.095 0.000 1.182 260 A CA 2.302 54.296 52.037 -0.072 0.000 0.633 260 A CB -1.065 17.907 19.000 -0.047 0.000 0.819 260 A HN 0.754 nan 8.150 nan 0.000 0.448 261 E N -0.811 119.322 120.200 -0.111 0.000 2.051 261 E HA -0.206 4.146 4.350 0.003 0.000 0.192 261 E C 1.839 178.283 176.600 -0.260 0.000 0.991 261 E CA 1.838 58.140 56.400 -0.163 0.000 0.799 261 E CB -0.359 29.254 29.700 -0.145 0.000 0.748 261 E HN 0.438 nan 8.360 nan 0.000 0.449 262 M N 0.349 119.815 119.600 -0.222 0.000 2.296 262 M HA -0.050 4.432 4.480 0.003 0.000 0.265 262 M C 1.835 178.006 176.300 -0.215 0.000 1.064 262 M CA 1.514 56.667 55.300 -0.246 0.000 1.109 262 M CB -0.091 32.401 32.600 -0.181 0.000 1.396 262 M HN 0.144 nan 8.290 nan 0.000 0.430 263 Q N -0.681 119.018 119.800 -0.169 0.000 2.084 263 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 263 Q C 2.152 178.094 176.000 -0.095 0.000 0.978 263 Q CA 1.613 57.339 55.803 -0.129 0.000 0.844 263 Q CB -0.192 28.481 28.738 -0.108 0.000 0.898 263 Q HN 0.518 nan 8.270 nan 0.000 0.426 264 R N 0.363 120.788 120.500 -0.125 0.000 2.081 264 R HA -0.097 4.245 4.340 0.003 0.000 0.235 264 R C 2.243 178.426 176.300 -0.196 0.000 1.131 264 R CA 1.238 57.284 56.100 -0.091 0.000 0.960 264 R CB -0.209 30.044 30.300 -0.079 0.000 0.856 264 R HN 0.232 nan 8.270 nan 0.000 0.436 265 R N 0.324 120.515 120.500 -0.514 0.000 2.115 265 R HA -0.015 4.327 4.340 0.003 0.000 0.230 265 R C 2.274 178.495 176.300 -0.132 0.000 1.111 265 R CA 1.132 56.813 56.100 -0.697 0.000 0.976 265 R CB -0.306 29.452 30.300 -0.903 0.000 0.870 265 R HN 0.184 nan 8.270 nan 0.000 0.445 266 A N 1.186 123.956 122.820 -0.083 0.000 2.019 266 A HA -0.121 4.201 4.320 0.003 0.000 0.219 266 A C 2.079 179.742 177.584 0.132 0.000 1.164 266 A CA 1.096 53.155 52.037 0.036 0.000 0.644 266 A CB -0.241 18.814 19.000 0.091 0.000 0.805 266 A HN 0.098 nan 8.150 nan 0.000 0.449 267 M N -1.065 118.645 119.600 0.184 0.000 2.159 267 M HA -0.084 4.398 4.480 0.003 0.000 0.263 267 M C 2.070 178.608 176.300 0.396 0.000 1.063 267 M CA 1.124 56.628 55.300 0.340 0.000 1.110 267 M CB -1.337 31.491 32.600 0.381 0.000 1.374 267 M HN 0.469 nan 8.290 nan 0.000 0.411 268 L N 0.646 122.070 121.223 0.335 0.000 2.109 268 L HA -0.099 4.242 4.340 0.003 0.000 0.207 268 L C 2.230 179.318 176.870 0.362 0.000 1.086 268 L CA 1.313 56.375 54.840 0.371 0.000 0.760 268 L CB -1.037 41.246 42.059 0.374 0.000 0.910 268 L HN 0.217 nan 8.230 nan 0.000 0.437 269 L N -0.391 120.830 121.223 -0.004 0.000 1.989 269 L HA -0.240 4.102 4.340 0.003 0.000 0.211 269 L C 2.432 179.334 176.870 0.053 0.000 1.071 269 L CA 1.903 56.434 54.840 -0.515 0.000 0.749 269 L CB -0.918 40.741 42.059 -0.667 0.000 0.890 269 L HN 0.360 nan 8.230 nan 0.000 0.431 270 Q N -0.620 119.269 119.800 0.149 0.000 2.167 270 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 270 Q C 2.304 178.636 176.000 0.554 0.000 0.970 270 Q CA 1.691 57.670 55.803 0.292 0.000 0.855 270 Q CB -0.602 28.195 28.738 0.097 0.000 0.911 270 Q HN 0.538 nan 8.270 nan 0.000 0.438 271 L N -0.532 121.050 121.223 0.599 0.000 2.017 271 L HA -0.136 4.205 4.340 0.003 0.000 0.208 271 L C 2.089 179.199 176.870 0.400 0.000 1.073 271 L CA 1.705 56.755 54.840 0.350 0.000 0.745 271 L CB -0.607 41.493 42.059 0.069 0.000 0.894 271 L HN 0.272 nan 8.230 nan 0.000 0.432 272 W N -0.752 120.859 121.300 0.518 0.000 2.355 272 W HA -0.171 4.491 4.660 0.003 0.000 0.309 272 W C 2.312 179.123 176.519 0.488 0.000 1.206 272 W CA 2.095 59.875 57.345 0.726 0.000 1.284 272 W CB -0.404 29.605 29.460 0.914 0.000 1.145 272 W HN -0.059 nan 8.180 nan 0.000 0.502 273 V N 0.771 120.916 119.914 0.385 0.000 2.490 273 V HA -0.315 3.807 4.120 0.003 0.000 0.250 273 V C 2.408 178.497 176.094 -0.009 0.000 1.061 273 V CA 2.642 65.013 62.300 0.118 0.000 1.064 273 V CB -1.308 30.662 31.823 0.245 0.000 0.670 273 V HN 0.492 nan 8.190 nan 0.000 0.461 274 T N -3.735 110.872 114.554 0.088 0.000 3.037 274 T HA 0.012 4.364 4.350 0.003 0.000 0.252 274 T C 1.423 176.147 174.700 0.040 0.000 1.073 274 T CA 0.258 62.370 62.100 0.020 0.000 1.091 274 T CB 0.185 69.112 68.868 0.099 0.000 0.935 274 T HN 0.408 nan 8.240 nan 0.000 0.488 275 Q N 0.310 120.146 119.800 0.059 0.000 2.189 275 Q HA 0.377 4.719 4.340 0.003 0.000 0.223 275 Q C 2.023 178.203 176.000 0.300 0.000 0.828 275 Q CA 0.503 56.371 55.803 0.108 0.000 0.967 275 Q CB 0.362 29.049 28.738 -0.085 0.000 1.139 275 Q HN 0.611 nan 8.270 nan 0.000 0.497 276 G N 0.793 109.675 108.800 0.136 0.000 2.813 276 G HA2 -0.108 3.854 3.960 0.003 0.000 0.209 276 G HA3 -0.108 3.854 3.960 0.003 0.000 0.209 276 G C 1.128 176.051 174.900 0.040 0.000 1.150 276 G CA 0.237 45.431 45.100 0.157 0.000 0.785 276 G HN 0.160 nan 8.290 nan 0.000 0.535 277 N N -0.262 118.434 118.700 -0.007 0.000 2.474 277 N HA 0.120 4.862 4.740 0.003 0.000 0.224 277 N C 2.295 177.821 175.510 0.027 0.000 1.092 277 N CA 0.617 53.667 53.050 0.000 0.000 0.844 277 N CB -0.064 38.426 38.487 0.005 0.000 1.381 277 N HN 0.154 nan 8.380 nan 0.000 0.458 278 A N 0.841 123.687 122.820 0.044 0.000 1.873 278 A HA 0.080 4.402 4.320 0.003 0.000 0.215 278 A C 2.189 179.802 177.584 0.049 0.000 1.186 278 A CA 2.083 54.158 52.037 0.064 0.000 0.616 278 A CB -1.205 17.820 19.000 0.043 0.000 0.823 278 A HN 0.300 nan 8.150 nan 0.000 0.442 279 G N 0.040 108.842 108.800 0.003 0.000 2.433 279 G HA2 -0.125 3.837 3.960 0.003 0.000 0.216 279 G HA3 -0.125 3.837 3.960 0.003 0.000 0.216 279 G C -0.238 174.593 174.900 -0.116 0.000 1.186 279 G CA 1.246 46.323 45.100 -0.039 0.000 0.779 279 G HN 0.476 nan 8.290 nan 0.000 0.543 280 P HA -0.130 nan 4.420 nan 0.000 0.216 280 P C 2.222 179.710 177.300 0.313 0.000 1.154 280 P CA 2.208 65.364 63.100 0.092 0.000 0.865 280 P CB -0.168 31.587 31.700 0.092 0.000 0.789 281 A N -0.179 122.788 122.820 0.246 0.000 1.902 281 A HA -0.131 4.190 4.320 0.003 0.000 0.217 281 A C 2.341 180.079 177.584 0.257 0.000 1.181 281 A CA 2.190 54.404 52.037 0.296 0.000 0.623 281 A CB -1.630 17.482 19.000 0.188 0.000 0.818 281 A HN 0.200 nan 8.150 nan 0.000 0.443 282 A N -0.883 122.051 122.820 0.190 0.000 1.933 282 A HA -0.053 4.269 4.320 0.003 0.000 0.218 282 A C 2.021 179.690 177.584 0.141 0.000 1.175 282 A CA 1.660 53.798 52.037 0.168 0.000 0.628 282 A CB -0.771 18.306 19.000 0.129 0.000 0.814 282 A HN 0.858 nan 8.150 nan 0.000 0.444 283 F N -0.628 119.316 119.950 -0.009 0.000 2.095 283 F HA -0.218 4.310 4.527 0.003 0.000 0.298 283 F C 1.930 177.632 175.800 -0.163 0.000 1.104 283 F CA 1.777 59.711 58.000 -0.110 0.000 1.232 283 F CB -0.691 38.234 39.000 -0.125 0.000 0.987 283 F HN 0.381 nan 8.300 nan 0.000 0.475 284 W N 0.167 121.231 121.300 -0.394 0.000 2.381 284 W HA -0.100 4.563 4.660 0.004 0.000 0.301 284 W C 2.460 178.722 176.519 -0.428 0.000 1.205 284 W CA 1.384 58.325 57.345 -0.673 0.000 1.285 284 W CB -0.892 28.422 29.460 -0.243 0.000 1.133 284 W HN -0.188 nan 8.180 nan 0.000 0.521 285 V N 0.545 120.516 119.914 0.094 0.000 2.252 285 V HA -0.404 3.718 4.120 0.003 0.000 0.249 285 V C 2.264 178.365 176.094 0.011 0.000 1.056 285 V CA 1.837 64.202 62.300 0.108 0.000 1.022 285 V CB -0.853 31.076 31.823 0.176 0.000 0.641 285 V HN 0.157 nan 8.190 nan 0.000 0.445 286 M N 0.168 119.745 119.600 -0.039 0.000 2.175 286 M HA -0.048 4.434 4.480 0.003 0.000 0.264 286 M C 2.323 178.529 176.300 -0.156 0.000 1.063 286 M CA 1.973 57.245 55.300 -0.047 0.000 1.119 286 M CB -1.843 30.747 32.600 -0.017 0.000 1.377 286 M HN 0.470 nan 8.290 nan 0.000 0.415 287 G N -0.730 107.827 108.800 -0.405 0.000 2.433 287 G HA2 -0.238 3.723 3.960 0.003 0.000 0.216 287 G HA3 -0.238 3.723 3.960 0.003 0.000 0.216 287 G C 1.301 176.004 174.900 -0.328 0.000 1.186 287 G CA 0.627 45.428 45.100 -0.498 0.000 0.779 287 G HN 0.312 nan 8.290 nan 0.000 0.543 288 Y N 0.759 120.867 120.300 -0.321 0.000 2.128 288 Y HA -0.019 4.533 4.550 0.003 0.000 0.284 288 Y C 2.854 178.579 175.900 -0.293 0.000 1.154 288 Y CA 0.721 58.481 58.100 -0.567 0.000 1.149 288 Y CB -0.708 36.819 38.460 -1.555 0.000 0.976 288 Y HN 0.065 nan 8.280 nan 0.000 0.505 289 L N -0.850 120.349 121.223 -0.040 0.000 2.017 289 L HA -0.246 4.096 4.340 0.003 0.000 0.208 289 L C 2.254 179.181 176.870 0.095 0.000 1.073 289 L CA 1.270 56.158 54.840 0.080 0.000 0.745 289 L CB -0.766 41.355 42.059 0.103 0.000 0.894 289 L HN 0.240 nan 8.230 nan 0.000 0.432 290 L N -0.461 120.791 121.223 0.048 0.000 2.275 290 L HA -0.144 4.198 4.340 0.003 0.000 0.215 290 L C 2.247 179.144 176.870 0.044 0.000 1.119 290 L CA 1.518 56.384 54.840 0.043 0.000 0.790 290 L CB -0.582 41.489 42.059 0.020 0.000 0.919 290 L HN 0.463 nan 8.230 nan 0.000 0.443 291 T N -5.805 108.795 114.554 0.076 0.000 3.054 291 T HA 0.090 4.442 4.350 0.003 0.000 0.255 291 T C 0.145 174.768 174.700 -0.128 0.000 1.035 291 T CA -0.212 61.894 62.100 0.010 0.000 0.941 291 T CB -0.121 68.760 68.868 0.022 0.000 1.026 291 T HN 0.183 nan 8.240 nan 0.000 0.533 292 H N 1.163 120.279 119.070 0.077 0.000 2.854 292 H HA 0.385 4.943 4.556 0.003 0.000 0.275 292 H C -2.266 173.097 175.328 0.058 0.000 1.198 292 H CA -1.837 54.284 56.048 0.122 0.000 1.489 292 H CB 1.580 31.502 29.762 0.266 0.000 1.519 292 H HN 0.006 nan 8.280 nan 0.000 0.503 293 P HA -0.223 nan 4.420 nan 0.000 0.216 293 P C 1.625 178.930 177.300 0.009 0.000 1.153 293 P CA 1.157 64.284 63.100 0.045 0.000 0.858 293 P CB 0.646 32.365 31.700 0.032 0.000 0.789 294 E N -0.077 120.125 120.200 0.002 0.000 2.077 294 E HA -0.156 4.196 4.350 0.003 0.000 0.193 294 E C 1.957 178.329 176.600 -0.381 0.000 0.989 294 E CA 1.539 57.888 56.400 -0.086 0.000 0.800 294 E CB -1.150 28.562 29.700 0.020 0.000 0.746 294 E HN 0.061 nan 8.360 nan 0.000 0.452 295 A N 0.584 123.112 122.820 -0.487 0.000 1.865 295 A HA -0.170 4.152 4.320 0.003 0.000 0.217 295 A C 2.214 179.635 177.584 -0.271 0.000 1.191 295 A CA 1.689 53.277 52.037 -0.749 0.000 0.623 295 A CB -0.983 17.945 19.000 -0.120 0.000 0.826 295 A HN 0.396 nan 8.150 nan 0.000 0.444 296 L N -0.216 120.970 121.223 -0.062 0.000 2.131 296 L HA -0.117 4.225 4.340 0.003 0.000 0.210 296 L C 2.405 179.275 176.870 0.001 0.000 1.092 296 L CA 2.390 57.240 54.840 0.016 0.000 0.759 296 L CB -0.665 41.423 42.059 0.048 0.000 0.903 296 L HN 0.493 nan 8.230 nan 0.000 0.435 297 R N -0.796 119.683 120.500 -0.035 0.000 2.066 297 R HA -0.080 4.262 4.340 0.003 0.000 0.232 297 R C 2.206 178.505 176.300 -0.002 0.000 1.131 297 R CA 1.298 57.392 56.100 -0.011 0.000 0.955 297 R CB -0.373 29.921 30.300 -0.011 0.000 0.851 297 R HN 0.448 nan 8.270 nan 0.000 0.432 298 A N 0.084 122.875 122.820 -0.049 0.000 1.933 298 A HA -0.086 4.236 4.320 0.003 0.000 0.218 298 A C 2.207 179.842 177.584 0.084 0.000 1.175 298 A CA 1.507 53.556 52.037 0.020 0.000 0.628 298 A CB -0.430 18.574 19.000 0.006 0.000 0.814 298 A HN 0.230 nan 8.150 nan 0.000 0.444 299 V N -0.158 119.805 119.914 0.082 0.000 2.270 299 V HA -0.226 3.896 4.120 0.003 0.000 0.245 299 V C 2.632 178.804 176.094 0.129 0.000 1.043 299 V CA 2.101 64.501 62.300 0.168 0.000 1.014 299 V CB -0.765 31.195 31.823 0.229 0.000 0.645 299 V HN 0.510 nan 8.190 nan 0.000 0.447 300 R N -0.183 120.368 120.500 0.085 0.000 2.081 300 R HA -0.216 4.126 4.340 0.003 0.000 0.235 300 R C 2.412 178.748 176.300 0.059 0.000 1.131 300 R CA 1.795 57.930 56.100 0.058 0.000 0.960 300 R CB -0.417 29.906 30.300 0.038 0.000 0.856 300 R HN 0.661 nan 8.270 nan 0.000 0.436 301 E N 1.080 121.316 120.200 0.061 0.000 2.097 301 E HA -0.272 4.080 4.350 0.003 0.000 0.196 301 E C 1.776 178.424 176.600 0.079 0.000 1.000 301 E CA 1.520 57.958 56.400 0.063 0.000 0.804 301 E CB 0.022 29.760 29.700 0.063 0.000 0.740 301 E HN 0.357 nan 8.360 nan 0.000 0.454 302 E N -0.053 120.208 120.200 0.101 0.000 2.208 302 E HA -0.135 4.217 4.350 0.003 0.000 0.193 302 E C 2.126 178.796 176.600 0.115 0.000 0.988 302 E CA 0.703 57.172 56.400 0.115 0.000 0.828 302 E CB 0.002 29.793 29.700 0.151 0.000 0.763 302 E HN 0.389 nan 8.360 nan 0.000 0.478 303 I N 0.977 121.619 120.570 0.120 0.000 2.252 303 I HA -0.214 3.958 4.170 0.003 0.000 0.245 303 I C 1.408 177.601 176.117 0.127 0.000 1.102 303 I CA 0.604 61.997 61.300 0.155 0.000 1.385 303 I CB -0.135 37.934 38.000 0.116 0.000 1.064 303 I HN 0.122 nan 8.210 nan 0.000 0.414 318 T N 1.285 115.902 114.554 0.106 0.000 3.466 318 T HA 0.405 4.756 4.350 0.003 0.000 0.297 318 T C -2.210 172.611 174.700 0.201 0.000 1.640 318 T CA -1.383 60.813 62.100 0.159 0.000 1.631 318 T CB 1.543 70.520 68.868 0.181 0.000 0.928 318 T HN 0.110 nan 8.240 nan 0.000 0.688 319 P HA -0.116 nan 4.420 nan 0.000 0.215 319 P C 1.782 179.189 177.300 0.179 0.000 1.153 319 P CA 0.569 63.753 63.100 0.140 0.000 0.853 319 P CB 0.084 31.849 31.700 0.108 0.000 0.788 320 V N -0.835 119.211 119.914 0.220 0.000 2.237 320 V HA -0.241 3.881 4.120 0.003 0.000 0.245 320 V C 2.229 178.508 176.094 0.308 0.000 1.046 320 V CA 1.860 64.327 62.300 0.279 0.000 1.007 320 V CB -1.439 30.567 31.823 0.306 0.000 0.638 320 V HN 0.003 nan 8.190 nan 0.000 0.445 321 F N 1.502 121.572 119.950 0.199 0.000 2.161 321 F HA -0.206 4.323 4.527 0.003 0.000 0.300 321 F C 2.117 178.043 175.800 0.210 0.000 1.089 321 F CA 1.919 60.043 58.000 0.207 0.000 1.282 321 F CB -0.328 38.780 39.000 0.180 0.000 1.010 321 F HN 0.222 nan 8.300 nan 0.000 0.485 322 D N -0.585 119.957 120.400 0.235 0.000 2.117 322 D HA -0.191 4.451 4.640 0.003 0.000 0.197 322 D C 2.505 178.851 176.300 0.078 0.000 0.987 322 D CA 1.534 55.617 54.000 0.138 0.000 0.829 322 D CB -0.661 40.219 40.800 0.133 0.000 0.961 322 D HN 0.318 nan 8.370 nan 0.000 0.460 323 S N -0.330 115.443 115.700 0.121 0.000 2.368 323 S HA -0.106 4.366 4.470 0.003 0.000 0.224 323 S C 2.156 176.853 174.600 0.162 0.000 1.029 323 S CA 0.753 59.064 58.200 0.184 0.000 0.988 323 S CB -0.282 63.023 63.200 0.174 0.000 0.838 323 S HN 0.029 nan 8.310 nan 0.000 0.462 324 V N 2.075 122.050 119.914 0.103 0.000 2.252 324 V HA -0.165 3.957 4.120 0.003 0.000 0.249 324 V C 2.461 178.571 176.094 0.026 0.000 1.056 324 V CA 2.025 64.393 62.300 0.114 0.000 1.022 324 V CB -0.732 31.149 31.823 0.097 0.000 0.641 324 V HN 0.515 nan 8.190 nan 0.000 0.445 325 L N -0.767 120.322 121.223 -0.223 0.000 2.046 325 L HA -0.153 4.188 4.340 0.003 0.000 0.208 325 L C 2.133 179.028 176.870 0.042 0.000 1.077 325 L CA 2.006 56.764 54.840 -0.138 0.000 0.747 325 L CB -0.817 41.126 42.059 -0.193 0.000 0.896 325 L HN 0.480 nan 8.230 nan 0.000 0.432 326 W N 0.301 121.490 121.300 -0.184 0.000 2.358 326 W HA -0.265 4.397 4.660 0.002 0.000 0.303 326 W C 2.387 178.744 176.519 -0.270 0.000 1.208 326 W CA 1.541 58.686 57.345 -0.333 0.000 1.274 326 W CB 0.134 29.249 29.460 -0.574 0.000 1.138 326 W HN 0.362 nan 8.180 nan 0.000 0.515 327 E N -0.028 120.214 120.200 0.071 0.000 2.077 327 E HA -0.174 4.177 4.350 0.003 0.000 0.193 327 E C 1.968 178.545 176.600 -0.038 0.000 0.989 327 E CA 2.592 59.027 56.400 0.059 0.000 0.800 327 E CB -0.635 29.028 29.700 -0.062 0.000 0.746 327 E HN -0.050 nan 8.360 nan 0.000 0.452 328 T N 0.978 115.575 114.554 0.071 0.000 2.684 328 T HA -0.127 4.224 4.350 0.003 0.000 0.267 328 T C 1.822 176.479 174.700 -0.071 0.000 1.036 328 T CA 1.505 63.666 62.100 0.102 0.000 1.148 328 T CB -0.284 68.711 68.868 0.212 0.000 0.863 328 T HN 0.141 nan 8.240 nan 0.000 0.436 329 L N 0.414 121.503 121.223 -0.223 0.000 2.141 329 L HA -0.017 4.325 4.340 0.003 0.000 0.209 329 L C 2.864 179.461 176.870 -0.456 0.000 1.094 329 L CA 1.079 55.674 54.840 -0.408 0.000 0.763 329 L CB -0.529 41.117 42.059 -0.688 0.000 0.908 329 L HN 0.157 nan 8.230 nan 0.000 0.437 330 R N 0.849 121.050 120.500 -0.498 0.000 2.083 330 R HA -0.180 4.161 4.340 0.003 0.000 0.237 330 R C 2.237 178.377 176.300 -0.267 0.000 1.137 330 R CA 1.579 57.419 56.100 -0.434 0.000 0.951 330 R CB -0.232 29.832 30.300 -0.394 0.000 0.851 330 R HN 0.320 nan 8.270 nan 0.000 0.434 331 L N -0.331 120.777 121.223 -0.192 0.000 2.313 331 L HA -0.043 4.299 4.340 0.003 0.000 0.214 331 L C 1.857 178.748 176.870 0.035 0.000 1.119 331 L CA 1.509 56.294 54.840 -0.091 0.000 0.809 331 L CB 0.124 42.114 42.059 -0.115 0.000 0.933 331 L HN 0.441 nan 8.230 nan 0.000 0.449 332 T N -5.321 109.186 114.554 -0.078 0.000 3.009 332 T HA 0.340 4.692 4.350 0.003 0.000 0.267 332 T C 0.587 175.207 174.700 -0.133 0.000 0.942 332 T CA 0.169 62.145 62.100 -0.205 0.000 0.883 332 T CB 0.283 68.867 68.868 -0.472 0.000 1.192 332 T HN 0.042 nan 8.240 nan 0.000 0.524 333 A N 1.202 123.959 122.820 -0.105 0.000 2.310 333 A HA 0.819 5.141 4.320 0.003 0.000 0.300 333 A C 0.664 178.229 177.584 -0.031 0.000 1.269 333 A CA -0.254 51.712 52.037 -0.119 0.000 0.909 333 A CB -0.251 18.583 19.000 -0.278 0.000 1.144 333 A HN 0.898 nan 8.150 nan 0.000 0.540 334 A N 2.693 125.493 122.820 -0.033 0.000 2.992 334 A HA 0.627 4.949 4.320 0.003 0.000 0.263 334 A C 0.571 178.311 177.584 0.260 0.000 0.928 334 A CA 0.345 52.389 52.037 0.012 0.000 1.061 334 A CB -0.437 18.374 19.000 -0.314 0.000 1.173 334 A HN 1.687 nan 8.150 nan 0.000 0.482 335 A N 0.292 123.232 122.820 0.200 0.000 2.409 335 A HA 0.565 4.887 4.320 0.003 0.000 0.262 335 A C -0.165 177.567 177.584 0.246 0.000 1.113 335 A CA -0.141 52.007 52.037 0.185 0.000 0.790 335 A CB 0.113 19.195 19.000 0.138 0.000 1.046 335 A HN 1.024 nan 8.150 nan 0.000 0.496 336 L N 3.354 124.608 121.223 0.052 0.000 2.312 336 L HA 0.555 4.897 4.340 0.003 0.000 0.281 336 L C -0.391 176.456 176.870 -0.040 0.000 1.070 336 L CA -0.074 54.721 54.840 -0.075 0.000 0.805 336 L CB 0.805 42.611 42.059 -0.422 0.000 1.174 336 L HN 0.584 nan 8.230 nan 0.000 0.434 337 I N 4.301 124.849 120.570 -0.036 0.000 2.331 337 I HA 0.354 4.526 4.170 0.003 0.000 0.292 337 I C -0.233 175.830 176.117 -0.090 0.000 0.998 337 I CA -0.116 61.159 61.300 -0.042 0.000 1.267 337 I CB 1.334 39.296 38.000 -0.064 0.000 1.386 337 I HN 0.572 nan 8.210 nan 0.000 0.476 338 T N 6.148 120.660 114.554 -0.070 0.000 2.848 338 T HA 0.583 4.935 4.350 0.003 0.000 0.285 338 T C -0.400 174.259 174.700 -0.069 0.000 0.995 338 T CA -0.886 61.120 62.100 -0.156 0.000 0.970 338 T CB 1.462 70.087 68.868 -0.404 0.000 0.976 338 T HN 0.359 nan 8.240 nan 0.000 0.441 339 R N 1.842 122.293 120.500 -0.082 0.000 2.744 339 R HA 0.446 4.788 4.340 0.003 0.000 0.279 339 R C -1.257 175.026 176.300 -0.029 0.000 0.977 339 R CA -0.879 55.208 56.100 -0.021 0.000 0.906 339 R CB 1.662 31.958 30.300 -0.006 0.000 1.197 339 R HN 0.611 nan 8.270 nan 0.000 0.463 340 D N 1.499 121.908 120.400 0.015 0.000 2.249 340 D HA 0.161 4.803 4.640 0.003 0.000 0.246 340 D C -0.160 176.153 176.300 0.023 0.000 1.114 340 D CA -0.307 53.705 54.000 0.021 0.000 0.854 340 D CB 2.254 43.084 40.800 0.050 0.000 1.132 340 D HN 0.050 nan 8.370 nan 0.000 0.461 341 V N 3.103 123.029 119.914 0.019 0.000 2.387 341 V HA 0.023 4.145 4.120 0.003 0.000 0.260 341 V C 1.736 177.847 176.094 0.027 0.000 1.054 341 V CA 0.075 62.388 62.300 0.022 0.000 0.967 341 V CB 0.494 32.330 31.823 0.021 0.000 1.036 341 V HN 0.670 nan 8.190 nan 0.000 0.481 342 T N 1.155 115.726 114.554 0.028 0.000 3.065 342 T HA 0.137 4.488 4.350 0.003 0.000 0.252 342 T C 0.440 175.154 174.700 0.023 0.000 1.099 342 T CA 0.160 62.277 62.100 0.029 0.000 1.063 342 T CB 0.046 68.933 68.868 0.031 0.000 0.948 342 T HN 0.766 nan 8.240 nan 0.000 0.506 343 Q N -0.004 119.807 119.800 0.019 0.000 2.472 343 Q HA 0.428 4.770 4.340 0.003 0.000 0.281 343 Q C -2.118 173.886 176.000 0.008 0.000 0.997 343 Q CA -1.111 54.699 55.803 0.012 0.000 0.828 343 Q CB 0.803 29.546 28.738 0.009 0.000 1.443 343 Q HN -0.105 nan 8.270 nan 0.000 0.390 344 D N 1.877 122.276 120.400 -0.002 0.000 2.571 344 D HA 0.078 4.720 4.640 0.003 0.000 0.231 344 D C -0.802 175.484 176.300 -0.023 0.000 1.133 344 D CA 0.900 54.892 54.000 -0.014 0.000 0.862 344 D CB 0.608 41.387 40.800 -0.036 0.000 1.179 344 D HN 0.388 nan 8.370 nan 0.000 0.474 345 K N 1.963 122.355 120.400 -0.013 0.000 2.535 345 K HA 0.235 4.557 4.320 0.003 0.000 0.250 345 K C -0.873 175.735 176.600 0.012 0.000 0.948 345 K CA -0.743 55.542 56.287 -0.003 0.000 0.796 345 K CB 1.214 33.728 32.500 0.023 0.000 1.216 345 K HN 0.143 nan 8.250 nan 0.000 0.432 346 K N 3.679 124.072 120.400 -0.011 0.000 2.205 346 K HA 0.424 4.746 4.320 0.003 0.000 0.279 346 K C -0.463 176.200 176.600 0.106 0.000 1.027 346 K CA -0.388 55.935 56.287 0.060 0.000 0.932 346 K CB 1.049 33.547 32.500 -0.004 0.000 1.032 346 K HN 0.437 nan 8.250 nan 0.000 0.466 347 I N 1.553 122.226 120.570 0.171 0.000 2.769 347 I HA 0.245 4.417 4.170 0.003 0.000 0.298 347 I C -1.130 175.097 176.117 0.184 0.000 1.128 347 I CA -0.697 60.696 61.300 0.155 0.000 1.031 347 I CB 2.087 40.176 38.000 0.149 0.000 1.235 347 I HN 0.638 nan 8.210 nan 0.000 0.423 348 C N 5.977 125.364 119.300 0.144 0.000 2.369 348 C HA 0.554 5.016 4.460 0.003 0.000 0.322 348 C C 0.279 175.353 174.990 0.140 0.000 1.258 348 C CA -0.838 58.264 59.018 0.141 0.000 1.487 348 C CB 0.589 28.381 27.740 0.087 0.000 2.165 348 C HN 0.523 nan 8.230 nan 0.000 0.483 349 L N 2.564 123.899 121.223 0.187 0.000 2.479 349 L HA 0.215 4.557 4.340 0.003 0.000 0.248 349 L C 1.838 178.760 176.870 0.086 0.000 1.205 349 L CA 0.080 54.998 54.840 0.131 0.000 0.817 349 L CB 0.575 42.736 42.059 0.170 0.000 1.162 349 L HN 0.928 nan 8.230 nan 0.000 0.486 350 S N 0.103 115.834 115.700 0.052 0.000 2.419 350 S HA -0.181 4.291 4.470 0.003 0.000 0.233 350 S C 1.290 175.913 174.600 0.040 0.000 1.016 350 S CA 1.211 59.432 58.200 0.035 0.000 0.974 350 S CB -0.600 62.609 63.200 0.014 0.000 0.786 350 S HN 0.859 nan 8.310 nan 0.000 0.492 351 N N 1.664 120.395 118.700 0.051 0.000 2.515 351 N HA 0.171 4.913 4.740 0.003 0.000 0.185 351 N C 1.338 176.871 175.510 0.039 0.000 1.109 351 N CA 1.010 54.086 53.050 0.044 0.000 0.903 351 N CB -0.792 37.724 38.487 0.049 0.000 0.969 351 N HN 0.714 nan 8.380 nan 0.000 0.450 352 G N -0.756 108.073 108.800 0.048 0.000 2.194 352 G HA2 -0.324 3.638 3.960 0.003 0.000 0.236 352 G HA3 -0.324 3.638 3.960 0.003 0.000 0.236 352 G C -0.227 174.684 174.900 0.018 0.000 0.987 352 G CA 0.172 45.292 45.100 0.033 0.000 0.635 352 G HN 0.671 nan 8.290 nan 0.000 0.520 353 Q N 0.918 120.732 119.800 0.024 0.000 2.337 353 Q HA 0.453 4.795 4.340 0.003 0.000 0.270 353 Q C 0.135 176.070 176.000 -0.109 0.000 1.002 353 Q CA 0.058 55.817 55.803 -0.073 0.000 0.888 353 Q CB 0.377 29.066 28.738 -0.081 0.000 1.222 353 Q HN 0.511 nan 8.270 nan 0.000 0.400 354 E N 3.225 123.273 120.200 -0.253 0.000 2.175 354 E HA 0.250 4.602 4.350 0.003 0.000 0.278 354 E C -1.616 174.734 176.600 -0.416 0.000 0.969 354 E CA -0.496 55.811 56.400 -0.154 0.000 0.796 354 E CB 0.681 30.352 29.700 -0.048 0.000 1.104 354 E HN 0.535 nan 8.360 nan 0.000 0.395 355 Y N 1.713 122.033 120.300 0.033 0.000 2.499 355 Y HA 0.327 4.883 4.550 0.011 0.000 0.347 355 Y C -0.452 175.558 175.900 0.184 0.000 0.987 355 Y CA -1.050 57.051 58.100 0.001 0.000 1.044 355 Y CB 1.610 40.075 38.460 0.007 0.000 1.245 355 Y HN 0.535 nan 8.280 nan 0.000 0.461 356 H N 2.967 122.126 119.070 0.148 0.000 2.504 356 H HA 0.425 4.979 4.556 -0.004 0.000 0.322 356 H C -0.687 174.684 175.328 0.072 0.000 1.055 356 H CA -1.037 55.060 56.048 0.081 0.000 1.231 356 H CB 0.744 30.530 29.762 0.041 0.000 1.417 356 H HN 0.500 nan 8.280 nan 0.000 0.472 357 L N 2.987 124.310 121.223 0.166 0.000 2.326 357 L HA 0.414 4.756 4.340 0.003 0.000 0.278 357 L C 0.871 177.780 176.870 0.065 0.000 1.092 357 L CA -0.632 54.262 54.840 0.089 0.000 0.810 357 L CB 0.918 43.012 42.059 0.057 0.000 1.153 357 L HN 0.412 nan 8.230 nan 0.000 0.439 358 R N 3.592 124.122 120.500 0.050 0.000 2.346 358 R HA 0.327 4.668 4.340 0.003 0.000 0.311 358 R C -0.045 176.272 176.300 0.028 0.000 0.983 358 R CA -0.719 55.401 56.100 0.034 0.000 0.880 358 R CB 1.062 31.375 30.300 0.021 0.000 1.100 358 R HN 0.594 nan 8.270 nan 0.000 0.453 359 R N 2.745 123.258 120.500 0.022 0.000 2.583 359 R HA 0.035 4.377 4.340 0.003 0.000 0.274 359 R C 0.435 176.753 176.300 0.031 0.000 0.998 359 R CA 1.915 58.030 56.100 0.024 0.000 1.081 359 R CB 0.126 30.437 30.300 0.019 0.000 0.940 359 R HN 1.009 nan 8.270 nan 0.000 0.413 360 G N 2.711 111.533 108.800 0.037 0.000 2.241 360 G HA2 -0.240 3.721 3.960 0.003 0.000 0.244 360 G HA3 -0.240 3.721 3.960 0.003 0.000 0.244 360 G C -0.231 174.703 174.900 0.056 0.000 0.998 360 G CA 0.286 45.414 45.100 0.047 0.000 0.621 360 G HN 0.666 nan 8.290 nan 0.000 0.519 361 D N 0.329 120.760 120.400 0.053 0.000 2.411 361 D HA 0.605 5.247 4.640 0.003 0.000 0.251 361 D C 1.009 177.326 176.300 0.028 0.000 1.201 361 D CA -0.136 53.901 54.000 0.062 0.000 0.996 361 D CB 0.411 41.250 40.800 0.065 0.000 1.101 361 D HN 0.288 nan 8.370 nan 0.000 0.504 362 R N 0.116 120.622 120.500 0.010 0.000 2.604 362 R HA 0.548 4.890 4.340 0.003 0.000 0.287 362 R C -0.829 175.446 176.300 -0.043 0.000 0.970 362 R CA -1.036 55.041 56.100 -0.039 0.000 0.946 362 R CB 1.610 31.850 30.300 -0.100 0.000 1.127 362 R HN 0.240 nan 8.270 nan 0.000 0.473 363 L N 1.742 122.928 121.223 -0.063 0.000 2.313 363 L HA 0.426 4.768 4.340 0.003 0.000 0.283 363 L C -1.198 175.609 176.870 -0.105 0.000 1.013 363 L CA -0.236 54.560 54.840 -0.073 0.000 0.816 363 L CB 1.403 43.432 42.059 -0.049 0.000 1.236 363 L HN 0.623 nan 8.230 nan 0.000 0.419 364 C N 3.872 123.103 119.300 -0.115 0.000 2.456 364 C HA 0.802 5.264 4.460 0.003 0.000 0.325 364 C C -0.308 174.598 174.990 -0.140 0.000 1.217 364 C CA -0.807 58.136 59.018 -0.125 0.000 1.687 364 C CB 1.614 29.303 27.740 -0.085 0.000 2.270 364 C HN 0.615 nan 8.230 nan 0.000 0.499 365 V N 3.250 123.067 119.914 -0.162 0.000 2.531 365 V HA 0.479 4.601 4.120 0.003 0.000 0.301 365 V C -1.032 174.995 176.094 -0.111 0.000 1.034 365 V CA -0.304 61.826 62.300 -0.284 0.000 0.865 365 V CB 1.609 33.117 31.823 -0.524 0.000 0.995 365 V HN 0.718 nan 8.190 nan 0.000 0.424 366 F N 8.261 128.075 119.950 -0.227 0.000 2.564 366 F HA 0.542 5.070 4.527 0.002 0.000 0.361 366 F C -2.038 173.786 175.800 0.041 0.000 1.161 366 F CA -2.927 55.045 58.000 -0.047 0.000 1.198 366 F CB 1.932 40.963 39.000 0.052 0.000 1.424 366 F HN 0.367 nan 8.300 nan 0.000 0.517 367 P HA -0.191 nan 4.420 nan 0.000 0.221 367 P C 1.923 179.170 177.300 -0.088 0.000 1.145 367 P CA 1.054 64.215 63.100 0.103 0.000 0.795 367 P CB -0.052 31.704 31.700 0.093 0.000 0.775 368 F N 0.343 119.993 119.950 -0.499 0.000 2.120 368 F HA -0.214 4.315 4.527 0.003 0.000 0.300 368 F C 1.944 177.464 175.800 -0.467 0.000 1.095 368 F CA 1.615 59.252 58.000 -0.606 0.000 1.249 368 F CB -0.672 37.726 39.000 -1.002 0.000 0.995 368 F HN -0.198 nan 8.300 nan 0.000 0.480 369 I N -1.468 118.815 120.570 -0.478 0.000 2.233 369 I HA -0.133 4.039 4.170 0.003 0.000 0.243 369 I C 0.803 176.810 176.117 -0.184 0.000 1.093 369 I CA 1.088 62.210 61.300 -0.297 0.000 1.380 369 I CB -0.363 37.601 38.000 -0.060 0.000 1.067 369 I HN 0.049 nan 8.210 nan 0.000 0.413 370 S N -0.076 115.588 115.700 -0.059 0.000 2.619 370 S HA 0.372 4.844 4.470 0.003 0.000 0.280 370 S C -2.123 172.514 174.600 0.062 0.000 1.150 370 S CA -1.289 56.901 58.200 -0.018 0.000 0.978 370 S CB 1.749 64.951 63.200 0.003 0.000 1.041 370 S HN -0.117 nan 8.310 nan 0.000 0.485 371 P HA 0.067 nan 4.420 nan 0.000 0.239 371 P C 0.877 178.177 177.300 0.001 0.000 1.188 371 P CA 0.421 63.513 63.100 -0.013 0.000 0.794 371 P CB 0.261 31.965 31.700 0.007 0.000 0.937 372 Q N -0.538 119.192 119.800 -0.118 0.000 2.050 372 Q HA -0.018 4.324 4.340 0.003 0.000 0.202 372 Q C 1.431 177.241 176.000 -0.317 0.000 0.980 372 Q CA 1.300 56.954 55.803 -0.248 0.000 0.840 372 Q CB -0.260 28.258 28.738 -0.367 0.000 0.898 372 Q HN 0.178 nan 8.270 nan 0.000 0.424 373 M N 0.558 119.904 119.600 -0.424 0.000 2.475 373 M HA 0.155 4.637 4.480 0.003 0.000 0.283 373 M C -0.439 175.739 176.300 -0.204 0.000 1.165 373 M CA 0.062 55.121 55.300 -0.402 0.000 0.976 373 M CB 0.131 32.324 32.600 -0.677 0.000 1.428 373 M HN -0.032 nan 8.290 nan 0.000 0.495 374 D N 3.140 123.478 120.400 -0.105 0.000 2.336 374 D HA 0.162 4.804 4.640 0.003 0.000 0.249 374 D C -1.617 174.662 176.300 -0.036 0.000 1.213 374 D CA -1.558 52.402 54.000 -0.066 0.000 0.870 374 D CB 1.945 42.713 40.800 -0.054 0.000 1.076 374 D HN 0.075 nan 8.370 nan 0.000 0.483 375 P HA -0.111 nan 4.420 nan 0.000 0.226 375 P C 0.789 178.070 177.300 -0.030 0.000 1.153 375 P CA 0.846 63.928 63.100 -0.031 0.000 0.777 375 P CB 0.419 32.097 31.700 -0.036 0.000 0.794 376 Q N -1.012 118.766 119.800 -0.037 0.000 2.432 376 Q HA 0.110 4.452 4.340 0.003 0.000 0.205 376 Q C 1.906 177.878 176.000 -0.046 0.000 0.945 376 Q CA 0.604 56.386 55.803 -0.034 0.000 0.924 376 Q CB -0.039 28.682 28.738 -0.028 0.000 1.016 376 Q HN 0.363 nan 8.270 nan 0.000 0.503 377 I N -1.674 118.844 120.570 -0.087 0.000 3.194 377 I HA 0.008 4.180 4.170 0.003 0.000 0.271 377 I C 0.043 175.976 176.117 -0.307 0.000 1.150 377 I CA 0.260 61.441 61.300 -0.198 0.000 1.440 377 I CB 0.525 38.348 38.000 -0.295 0.000 1.276 377 I HN 0.055 nan 8.210 nan 0.000 0.457 378 H N 1.832 120.898 119.070 -0.006 0.000 2.638 378 H HA 0.277 4.835 4.556 0.003 0.000 0.317 378 H C -0.510 174.783 175.328 -0.059 0.000 1.006 378 H CA -0.712 55.316 56.048 -0.034 0.000 1.222 378 H CB 0.885 30.585 29.762 -0.103 0.000 1.419 378 H HN 0.134 nan 8.280 nan 0.000 0.489 379 Q N 2.738 122.560 119.800 0.037 0.000 2.364 379 Q HA 0.050 4.392 4.340 0.003 0.000 0.267 379 Q C -0.520 175.472 176.000 -0.014 0.000 0.999 379 Q CA -0.659 55.141 55.803 -0.004 0.000 0.886 379 Q CB 0.758 29.482 28.738 -0.023 0.000 1.243 379 Q HN 0.680 nan 8.270 nan 0.000 0.415 380 Q N 1.071 120.859 119.800 -0.020 0.000 2.439 380 Q HA -0.177 4.164 4.340 0.003 0.000 0.361 380 Q C -1.787 174.189 176.000 -0.039 0.000 1.408 380 Q CA 0.302 56.091 55.803 -0.024 0.000 1.052 380 Q CB -0.778 27.949 28.738 -0.018 0.000 1.233 380 Q HN 0.707 nan 8.270 nan 0.000 0.347 381 P HA -0.165 nan 4.420 nan 0.000 0.223 381 P C 0.458 177.693 177.300 -0.108 0.000 1.151 381 P CA 1.067 64.115 63.100 -0.086 0.000 0.787 381 P CB 0.285 31.930 31.700 -0.093 0.000 0.788 382 E N -1.028 119.136 120.200 -0.061 0.000 2.511 382 E HA 0.059 4.411 4.350 0.003 0.000 0.196 382 E C 0.541 177.144 176.600 0.005 0.000 1.066 382 E CA 0.349 56.734 56.400 -0.024 0.000 0.871 382 E CB -0.048 29.658 29.700 0.010 0.000 0.863 382 E HN 0.278 nan 8.360 nan 0.000 0.520 383 M N 0.570 120.161 119.600 -0.015 0.000 2.209 383 M HA 0.174 4.656 4.480 0.003 0.000 0.355 383 M C -0.180 176.084 176.300 -0.059 0.000 1.171 383 M CA -0.869 54.441 55.300 0.016 0.000 1.069 383 M CB 0.259 32.870 32.600 0.019 0.000 1.622 383 M HN -0.116 nan 8.290 nan 0.000 0.459 384 F N 4.407 124.221 119.950 -0.228 0.000 2.487 384 F HA 0.142 4.671 4.527 0.003 0.000 0.364 384 F C -0.130 175.508 175.800 -0.269 0.000 1.126 384 F CA 0.171 57.899 58.000 -0.452 0.000 1.135 384 F CB 0.255 38.714 39.000 -0.901 0.000 1.127 384 F HN 0.481 nan 8.300 nan 0.000 0.559 385 Q N 7.603 126.981 119.800 -0.702 0.000 2.394 385 Q HA 0.130 4.472 4.340 0.003 0.000 0.259 385 Q C 0.695 176.219 176.000 -0.794 0.000 1.021 385 Q CA -0.598 54.865 55.803 -0.566 0.000 0.805 385 Q CB 0.861 29.391 28.738 -0.346 0.000 1.226 385 Q HN 0.883 nan 8.270 nan 0.000 0.476 386 F N 1.960 121.395 119.950 -0.858 0.000 2.269 386 F HA -0.130 4.399 4.527 0.003 0.000 0.301 386 F C 0.976 176.625 175.800 -0.251 0.000 1.082 386 F CA 1.128 58.734 58.000 -0.656 0.000 1.360 386 F CB 0.105 38.967 39.000 -0.230 0.000 1.041 386 F HN 0.402 nan 8.300 nan 0.000 0.512 387 D N 0.172 119.902 120.400 -1.117 0.000 2.427 387 D HA 0.037 4.679 4.640 0.003 0.000 0.224 387 D C 1.794 177.847 176.300 -0.412 0.000 1.157 387 D CA -0.272 53.252 54.000 -0.793 0.000 0.828 387 D CB -0.682 39.484 40.800 -1.057 0.000 0.974 387 D HN 0.410 nan 8.370 nan 0.000 0.498 388 R N -0.143 120.135 120.500 -0.370 0.000 2.152 388 R HA -0.040 4.302 4.340 0.003 0.000 0.232 388 R C 0.270 176.334 176.300 -0.392 0.000 1.117 388 R CA 0.917 56.777 56.100 -0.400 0.000 0.981 388 R CB -0.114 29.867 30.300 -0.532 0.000 0.870 388 R HN 0.146 nan 8.270 nan 0.000 0.451 389 F N 0.219 120.203 119.950 0.057 0.000 2.684 389 F HA 0.311 4.839 4.527 0.003 0.000 0.298 389 F C -0.292 175.542 175.800 0.056 0.000 1.120 389 F CA -0.276 57.824 58.000 0.167 0.000 1.332 389 F CB 0.584 39.696 39.000 0.186 0.000 0.986 389 F HN -0.159 nan 8.300 nan 0.000 0.524 390 L N 0.415 121.674 121.223 0.060 0.000 2.341 390 L HA 0.419 4.761 4.340 0.003 0.000 0.278 390 L C -0.007 176.836 176.870 -0.045 0.000 1.005 390 L CA -0.921 53.925 54.840 0.009 0.000 0.818 390 L CB 1.251 43.290 42.059 -0.033 0.000 1.259 390 L HN -0.012 nan 8.230 nan 0.000 0.418 391 N N 0.840 119.524 118.700 -0.026 0.000 2.294 391 N HA 0.151 4.893 4.740 0.003 0.000 0.248 391 N C 0.921 176.405 175.510 -0.043 0.000 1.300 391 N CA 0.329 53.352 53.050 -0.046 0.000 0.925 391 N CB 0.779 39.248 38.487 -0.030 0.000 1.188 391 N HN 0.760 nan 8.380 nan 0.000 0.512 392 A N 0.327 123.123 122.820 -0.041 0.000 1.902 392 A HA -0.166 4.156 4.320 0.003 0.000 0.217 392 A C 0.958 178.536 177.584 -0.010 0.000 1.181 392 A CA 1.801 53.820 52.037 -0.030 0.000 0.623 392 A CB -0.482 18.501 19.000 -0.028 0.000 0.818 392 A HN 0.774 nan 8.150 nan 0.000 0.443 393 D N -1.445 118.952 120.400 -0.004 0.000 2.352 393 D HA 0.046 4.688 4.640 0.003 0.000 0.236 393 D C 0.308 176.619 176.300 0.018 0.000 1.148 393 D CA -0.087 53.918 54.000 0.009 0.000 0.844 393 D CB -0.518 40.286 40.800 0.007 0.000 0.933 393 D HN 0.444 nan 8.370 nan 0.000 0.507 394 R N -0.417 120.093 120.500 0.017 0.000 3.758 394 R HA -0.126 4.215 4.340 0.003 0.000 0.299 394 R C -0.249 176.073 176.300 0.036 0.000 1.182 394 R CA 1.032 57.151 56.100 0.032 0.000 0.809 394 R CB -2.594 27.740 30.300 0.057 0.000 1.249 394 R HN 0.339 nan 8.270 nan 0.000 0.497 395 T N -0.334 114.234 114.554 0.024 0.000 2.816 395 T HA 0.159 4.511 4.350 0.003 0.000 0.282 395 T C 0.427 175.146 174.700 0.031 0.000 0.993 395 T CA -0.865 61.250 62.100 0.025 0.000 0.994 395 T CB 1.609 70.486 68.868 0.015 0.000 1.025 395 T HN 0.168 nan 8.240 nan 0.000 0.529 396 E N 1.171 121.392 120.200 0.035 0.000 2.328 396 E HA 0.046 4.398 4.350 0.003 0.000 0.265 396 E C -0.099 176.542 176.600 0.068 0.000 1.057 396 E CA -0.277 56.154 56.400 0.053 0.000 0.916 396 E CB 0.406 30.120 29.700 0.024 0.000 0.993 396 E HN 0.377 nan 8.360 nan 0.000 0.446 397 K N 4.664 125.132 120.400 0.114 0.000 2.383 397 K HA 0.035 4.357 4.320 0.003 0.000 0.286 397 K C 0.176 176.929 176.600 0.257 0.000 1.051 397 K CA 0.177 56.526 56.287 0.103 0.000 0.974 397 K CB 0.536 33.057 32.500 0.035 0.000 0.968 397 K HN 0.469 nan 8.250 nan 0.000 0.475 398 K N 2.033 122.517 120.400 0.140 0.000 2.425 398 K HA 0.031 4.353 4.320 0.003 0.000 0.201 398 K C -0.614 176.077 176.600 0.152 0.000 1.128 398 K CA -0.067 56.339 56.287 0.197 0.000 1.000 398 K CB 0.599 33.140 32.500 0.069 0.000 0.961 398 K HN 0.689 nan 8.250 nan 0.000 0.555 399 D N 1.209 121.557 120.400 -0.087 0.000 2.365 399 D HA 0.133 4.775 4.640 0.003 0.000 0.237 399 D C -0.605 175.363 176.300 -0.553 0.000 1.190 399 D CA 0.070 53.922 54.000 -0.247 0.000 0.867 399 D CB 0.373 41.123 40.800 -0.083 0.000 1.050 399 D HN -0.146 nan 8.370 nan 0.000 0.491 400 F N 1.401 121.059 119.950 -0.486 0.000 2.569 400 F HA 0.506 5.035 4.527 0.003 0.000 0.312 400 F C -0.632 174.764 175.800 -0.673 0.000 1.109 400 F CA -0.991 56.776 58.000 -0.388 0.000 0.919 400 F CB 1.909 40.770 39.000 -0.233 0.000 1.211 400 F HN 0.149 nan 8.300 nan 0.000 0.446 401 F N 1.387 121.357 119.950 0.033 0.000 2.599 401 F HA 0.557 5.086 4.527 0.002 0.000 0.311 401 F C -0.566 175.211 175.800 -0.038 0.000 1.076 401 F CA -1.047 56.944 58.000 -0.016 0.000 0.937 401 F CB 2.470 41.442 39.000 -0.047 0.000 1.282 401 F HN 0.176 nan 8.300 nan 0.000 0.460 402 K N 1.848 122.341 120.400 0.156 0.000 2.545 402 K HA 0.306 4.628 4.320 0.003 0.000 0.252 402 K C -0.431 176.206 176.600 0.062 0.000 0.948 402 K CA -0.461 55.865 56.287 0.064 0.000 0.827 402 K CB 0.703 33.208 32.500 0.008 0.000 1.128 402 K HN 0.730 nan 8.250 nan 0.000 0.429 403 N N 2.607 121.327 118.700 0.033 0.000 2.696 403 N HA -0.221 4.521 4.740 0.003 0.000 0.249 403 N C 0.209 175.724 175.510 0.009 0.000 1.090 403 N CA 1.611 54.667 53.050 0.011 0.000 0.716 403 N CB -0.994 37.496 38.487 0.005 0.000 1.020 403 N HN 1.094 nan 8.380 nan 0.000 0.548 404 G N -2.020 106.791 108.800 0.018 0.000 2.165 404 G HA2 0.121 4.083 3.960 0.003 0.000 0.226 404 G HA3 0.121 4.083 3.960 0.003 0.000 0.226 404 G C -0.107 174.838 174.900 0.075 0.000 1.035 404 G CA 0.436 45.524 45.100 -0.021 0.000 0.744 404 G HN 1.186 nan 8.290 nan 0.000 0.501 405 A N -0.561 122.385 122.820 0.209 0.000 2.427 405 A HA 0.872 5.194 4.320 0.003 0.000 0.298 405 A C 0.012 177.774 177.584 0.298 0.000 1.036 405 A CA -0.256 51.914 52.037 0.223 0.000 0.701 405 A CB 1.169 20.227 19.000 0.096 0.000 1.250 405 A HN 1.085 nan 8.150 nan 0.000 0.412 406 R N 1.234 121.859 120.500 0.209 0.000 2.570 406 R HA 0.367 4.709 4.340 0.003 0.000 0.277 406 R C -0.928 175.280 176.300 -0.153 0.000 1.039 406 R CA 0.445 56.434 56.100 -0.185 0.000 1.065 406 R CB 0.276 30.493 30.300 -0.139 0.000 0.964 406 R HN 0.449 nan 8.270 nan 0.000 0.428 407 V N 6.631 126.407 119.914 -0.230 0.000 2.328 407 V HA 0.139 4.261 4.120 0.003 0.000 0.278 407 V C 1.280 177.291 176.094 -0.138 0.000 1.021 407 V CA -0.504 61.720 62.300 -0.127 0.000 0.838 407 V CB 1.243 33.012 31.823 -0.091 0.000 0.999 407 V HN 0.913 nan 8.190 nan 0.000 0.447 408 K N 3.907 124.221 120.400 -0.143 0.000 2.057 408 K HA -0.069 4.253 4.320 0.003 0.000 0.207 408 K C -0.302 176.025 176.600 -0.455 0.000 1.049 408 K CA 1.571 57.678 56.287 -0.300 0.000 0.931 408 K CB 0.078 32.393 32.500 -0.308 0.000 0.714 408 K HN 0.657 nan 8.250 nan 0.000 0.440 409 Y N 0.319 120.627 120.300 0.014 0.000 2.646 409 Y HA 0.247 4.798 4.550 0.002 0.000 0.334 409 Y C -1.926 173.986 175.900 0.020 0.000 1.004 409 Y CA -2.209 55.922 58.100 0.051 0.000 1.301 409 Y CB 1.723 40.233 38.460 0.084 0.000 1.093 409 Y HN 0.119 nan 8.280 nan 0.000 0.530 410 P HA -0.060 nan 4.420 nan 0.000 0.230 410 P C 0.184 177.560 177.300 0.127 0.000 1.158 410 P CA 0.837 63.938 63.100 0.002 0.000 0.769 410 P CB 0.763 32.223 31.700 -0.400 0.000 0.807 411 S N -1.097 114.665 115.700 0.103 0.000 2.533 411 S HA 0.431 4.903 4.470 0.003 0.000 0.271 411 S C -0.763 173.784 174.600 -0.089 0.000 1.143 411 S CA -0.534 57.592 58.200 -0.124 0.000 0.891 411 S CB 1.415 64.305 63.200 -0.518 0.000 1.105 411 S HN -0.265 nan 8.310 nan 0.000 0.468 412 V N 5.864 125.666 119.914 -0.187 0.000 2.711 412 V HA 0.318 4.440 4.120 0.003 0.000 0.335 412 V C -1.675 174.270 176.094 -0.248 0.000 1.235 412 V CA -0.900 61.329 62.300 -0.118 0.000 1.250 412 V CB 0.677 32.506 31.823 0.009 0.000 1.469 412 V HN 0.712 nan 8.190 nan 0.000 0.646 413 P HA -0.101 nan 4.420 nan 0.000 0.218 413 P C 0.930 177.958 177.300 -0.452 0.000 1.149 413 P CA 1.312 64.004 63.100 -0.680 0.000 0.817 413 P CB 0.234 31.174 31.700 -1.266 0.000 0.785 414 W N 0.417 121.677 121.300 -0.066 0.000 3.290 414 W HA 0.412 5.074 4.660 0.003 0.000 0.287 414 W C 1.013 177.512 176.519 -0.032 0.000 1.288 414 W CA 0.254 57.575 57.345 -0.039 0.000 1.725 414 W CB 0.011 29.458 29.460 -0.023 0.000 1.103 414 W HN 0.081 nan 8.180 nan 0.000 0.670 415 G N 0.173 109.042 108.800 0.115 0.000 2.592 415 G HA2 -0.154 3.808 3.960 0.003 0.000 0.684 415 G HA3 -0.154 3.808 3.960 0.003 0.000 0.684 415 G C -0.362 174.553 174.900 0.024 0.000 1.291 415 G CA -0.892 44.249 45.100 0.069 0.000 0.891 415 G HN -0.165 nan 8.290 nan 0.000 0.544 416 T N 0.539 115.094 114.554 0.002 0.000 2.868 416 T HA 0.403 4.755 4.350 0.003 0.000 0.292 416 T C 1.925 176.593 174.700 -0.053 0.000 1.028 416 T CA 0.774 62.853 62.100 -0.036 0.000 1.059 416 T CB 1.178 70.051 68.868 0.009 0.000 0.991 416 T HN 0.848 nan 8.240 nan 0.000 0.531 417 E N 1.211 121.339 120.200 -0.120 0.000 2.171 417 E HA -0.233 4.119 4.350 0.003 0.000 0.197 417 E C 0.585 177.191 176.600 0.010 0.000 0.997 417 E CA 1.558 57.906 56.400 -0.087 0.000 0.810 417 E CB 0.021 29.686 29.700 -0.059 0.000 0.738 417 E HN 0.496 nan 8.360 nan 0.000 0.467 418 D N 0.261 120.677 120.400 0.028 0.000 2.350 418 D HA 0.034 4.676 4.640 0.003 0.000 0.213 418 D C -0.158 176.170 176.300 0.048 0.000 1.031 418 D CA 0.338 54.365 54.000 0.045 0.000 0.861 418 D CB 0.132 40.962 40.800 0.051 0.000 0.926 418 D HN 0.216 nan 8.370 nan 0.000 0.520 419 N N 0.495 119.221 118.700 0.044 0.000 2.757 419 N HA 0.130 4.872 4.740 0.003 0.000 0.296 419 N C -0.958 174.588 175.510 0.060 0.000 1.874 419 N CA -0.326 52.758 53.050 0.055 0.000 0.885 419 N CB 1.078 39.600 38.487 0.058 0.000 1.242 419 N HN -0.143 nan 8.380 nan 0.000 0.488 420 L N 0.719 121.974 121.223 0.053 0.000 2.371 420 L HA 0.262 4.604 4.340 0.003 0.000 0.272 420 L C 0.822 177.712 176.870 0.034 0.000 1.124 420 L CA -0.985 53.890 54.840 0.059 0.000 0.816 420 L CB 0.654 42.727 42.059 0.023 0.000 1.129 420 L HN 0.431 nan 8.230 nan 0.000 0.448 421 C N 7.107 126.442 119.300 0.059 0.000 2.409 421 C HA 0.047 4.509 4.460 0.003 0.000 0.398 421 C C -0.447 174.441 174.990 -0.170 0.000 1.507 421 C CA -0.955 58.052 59.018 -0.018 0.000 1.460 421 C CB -0.347 27.433 27.740 0.067 0.000 2.472 421 C HN 0.678 nan 8.230 nan 0.000 0.614 422 P HA 0.061 nan 4.420 nan 0.000 0.225 422 P C 1.216 178.348 177.300 -0.281 0.000 1.156 422 P CA 1.695 64.714 63.100 -0.136 0.000 0.787 422 P CB -0.051 31.643 31.700 -0.010 0.000 0.802 423 G N 0.944 109.466 108.800 -0.463 0.000 2.985 423 G HA2 -0.092 3.870 3.960 0.003 0.000 0.209 423 G HA3 -0.092 3.870 3.960 0.003 0.000 0.209 423 G C 1.638 176.272 174.900 -0.442 0.000 1.165 423 G CA -0.143 44.598 45.100 -0.598 0.000 0.776 423 G HN 0.312 nan 8.290 nan 0.000 0.541 424 R N 0.036 120.129 120.500 -0.678 0.000 2.091 424 R HA -0.150 4.192 4.340 0.003 0.000 0.238 424 R C 1.776 177.541 176.300 -0.891 0.000 1.136 424 R CA 1.562 56.942 56.100 -1.200 0.000 0.959 424 R CB -0.906 28.140 30.300 -2.089 0.000 0.856 424 R HN 0.365 nan 8.270 nan 0.000 0.437 425 H N -0.287 118.505 119.070 -0.464 0.000 2.357 425 H HA -0.095 4.463 4.556 0.003 0.000 0.301 425 H C 1.944 176.991 175.328 -0.469 0.000 1.082 425 H CA 1.469 57.271 56.048 -0.410 0.000 1.342 425 H CB -0.506 29.076 29.762 -0.300 0.000 1.389 425 H HN 0.246 nan 8.280 nan 0.000 0.511 426 F N 1.898 121.681 119.950 -0.279 0.000 2.146 426 F HA -0.050 4.478 4.527 0.003 0.000 0.298 426 F C 2.594 178.333 175.800 -0.101 0.000 1.096 426 F CA 0.957 58.861 58.000 -0.161 0.000 1.275 426 F CB -0.409 38.568 39.000 -0.040 0.000 1.008 426 F HN 0.106 nan 8.300 nan 0.000 0.480 427 A N -0.048 122.676 122.820 -0.160 0.000 1.892 427 A HA -0.185 4.137 4.320 0.003 0.000 0.218 427 A C 2.333 179.900 177.584 -0.028 0.000 1.188 427 A CA 2.308 54.279 52.037 -0.111 0.000 0.631 427 A CB -1.442 17.571 19.000 0.023 0.000 0.822 427 A HN 0.262 nan 8.150 nan 0.000 0.447 428 V N -0.367 119.553 119.914 0.009 0.000 2.343 428 V HA -0.297 3.825 4.120 0.003 0.000 0.247 428 V C 2.272 178.475 176.094 0.180 0.000 1.051 428 V CA 2.264 64.662 62.300 0.164 0.000 1.036 428 V CB -1.226 30.714 31.823 0.195 0.000 0.654 428 V HN 0.744 nan 8.190 nan 0.000 0.451 429 H N -0.073 118.994 119.070 -0.005 0.000 2.352 429 H HA -0.150 4.408 4.556 0.003 0.000 0.299 429 H C 2.344 177.598 175.328 -0.123 0.000 1.097 429 H CA 1.169 57.183 56.048 -0.057 0.000 1.311 429 H CB -0.046 29.678 29.762 -0.063 0.000 1.377 429 H HN 0.486 nan 8.280 nan 0.000 0.504 430 A N 0.994 123.736 122.820 -0.130 0.000 1.898 430 A HA -0.122 4.200 4.320 0.003 0.000 0.216 430 A C 2.391 179.965 177.584 -0.018 0.000 1.181 430 A CA 1.225 53.157 52.037 -0.175 0.000 0.620 430 A CB -0.610 18.166 19.000 -0.373 0.000 0.819 430 A HN 0.283 nan 8.150 nan 0.000 0.442 431 I N -0.454 120.151 120.570 0.058 0.000 2.226 431 I HA -0.281 3.891 4.170 0.003 0.000 0.245 431 I C 2.484 178.722 176.117 0.202 0.000 1.100 431 I CA 1.610 63.009 61.300 0.164 0.000 1.374 431 I CB -0.263 37.885 38.000 0.246 0.000 1.057 431 I HN 0.269 nan 8.210 nan 0.000 0.413 432 K N 0.327 120.833 120.400 0.178 0.000 2.063 432 K HA -0.257 4.065 4.320 0.003 0.000 0.208 432 K C 2.111 178.691 176.600 -0.033 0.000 1.048 432 K CA 1.713 57.984 56.287 -0.026 0.000 0.928 432 K CB -0.153 32.323 32.500 -0.040 0.000 0.713 432 K HN 0.137 nan 8.250 nan 0.000 0.442 433 E N 1.122 121.325 120.200 0.006 0.000 2.077 433 E HA -0.180 4.172 4.350 0.003 0.000 0.193 433 E C 1.799 178.456 176.600 0.095 0.000 0.989 433 E CA 0.815 57.233 56.400 0.031 0.000 0.800 433 E CB -0.127 29.571 29.700 -0.003 0.000 0.746 433 E HN 0.120 nan 8.360 nan 0.000 0.452 434 L N -0.428 120.835 121.223 0.067 0.000 2.005 434 L HA -0.100 4.241 4.340 0.003 0.000 0.207 434 L C 2.246 179.160 176.870 0.073 0.000 1.072 434 L CA 1.456 56.331 54.840 0.060 0.000 0.744 434 L CB -0.667 41.416 42.059 0.041 0.000 0.895 434 L HN 0.098 nan 8.230 nan 0.000 0.433 435 V N -0.439 119.533 119.914 0.096 0.000 2.295 435 V HA -0.328 3.794 4.120 0.003 0.000 0.246 435 V C 2.355 178.488 176.094 0.066 0.000 1.049 435 V CA 2.210 64.572 62.300 0.103 0.000 1.024 435 V CB -0.920 31.024 31.823 0.202 0.000 0.648 435 V HN 0.560 nan 8.190 nan 0.000 0.447 436 F N 1.371 121.261 119.950 -0.099 0.000 2.095 436 F HA -0.252 4.277 4.527 0.003 0.000 0.298 436 F C 2.409 178.201 175.800 -0.013 0.000 1.104 436 F CA 2.387 60.335 58.000 -0.087 0.000 1.232 436 F CB -0.477 38.449 39.000 -0.123 0.000 0.987 436 F HN 0.141 nan 8.300 nan 0.000 0.475 437 T N 1.447 116.049 114.554 0.079 0.000 2.737 437 T HA -0.151 4.201 4.350 0.003 0.000 0.265 437 T C 2.091 176.824 174.700 0.055 0.000 1.038 437 T CA 1.859 63.981 62.100 0.036 0.000 1.144 437 T CB -0.499 68.460 68.868 0.151 0.000 0.866 437 T HN 0.279 nan 8.240 nan 0.000 0.434 438 I N 0.875 121.482 120.570 0.062 0.000 2.163 438 I HA -0.166 4.006 4.170 0.003 0.000 0.243 438 I C 2.285 178.454 176.117 0.087 0.000 1.085 438 I CA 1.367 62.716 61.300 0.081 0.000 1.347 438 I CB -0.422 37.562 38.000 -0.027 0.000 1.044 438 I HN 0.195 nan 8.210 nan 0.000 0.408 439 L N -0.414 120.801 121.223 -0.014 0.000 2.109 439 L HA -0.147 4.194 4.340 0.003 0.000 0.207 439 L C 2.553 179.356 176.870 -0.112 0.000 1.086 439 L CA 1.323 56.140 54.840 -0.039 0.000 0.760 439 L CB -0.811 41.220 42.059 -0.046 0.000 0.910 439 L HN 0.236 nan 8.230 nan 0.000 0.437 440 T N -1.103 113.291 114.554 -0.265 0.000 2.809 440 T HA -0.117 4.235 4.350 0.003 0.000 0.260 440 T C 2.019 176.589 174.700 -0.216 0.000 1.039 440 T CA 1.096 62.991 62.100 -0.342 0.000 1.141 440 T CB 0.007 68.442 68.868 -0.721 0.000 0.869 440 T HN 0.167 nan 8.240 nan 0.000 0.437 441 R N -0.868 119.527 120.500 -0.176 0.000 2.362 441 R HA 0.304 4.646 4.340 0.003 0.000 0.227 441 R C -0.844 175.117 176.300 -0.565 0.000 0.905 441 R CA 0.027 55.933 56.100 -0.324 0.000 1.067 441 R CB 0.411 30.506 30.300 -0.341 0.000 1.078 441 R HN 0.237 nan 8.270 nan 0.000 0.516 442 F N -0.521 119.381 119.950 -0.080 0.000 2.599 442 F HA 0.319 4.848 4.527 0.003 0.000 0.311 442 F C -0.535 175.260 175.800 -0.008 0.000 1.076 442 F CA -1.235 56.741 58.000 -0.041 0.000 0.937 442 F CB 1.647 40.625 39.000 -0.037 0.000 1.282 442 F HN -0.239 nan 8.300 nan 0.000 0.460 443 D N 1.976 122.500 120.400 0.206 0.000 2.274 443 D HA 0.337 4.979 4.640 0.003 0.000 0.239 443 D C -0.960 175.552 176.300 0.354 0.000 1.104 443 D CA 0.067 54.194 54.000 0.212 0.000 0.840 443 D CB 2.138 43.030 40.800 0.153 0.000 1.100 443 D HN 0.254 nan 8.370 nan 0.000 0.477 444 V N 2.808 122.899 119.914 0.296 0.000 2.448 444 V HA 0.353 4.475 4.120 0.003 0.000 0.295 444 V C -0.788 175.445 176.094 0.231 0.000 1.025 444 V CA -0.418 62.059 62.300 0.296 0.000 0.859 444 V CB 1.615 33.549 31.823 0.185 0.000 0.988 444 V HN 0.406 nan 8.190 nan 0.000 0.431 445 E N 5.748 126.079 120.200 0.218 0.000 2.266 445 E HA 0.483 4.835 4.350 0.003 0.000 0.268 445 E C -1.154 175.470 176.600 0.040 0.000 0.879 445 E CA -0.832 55.621 56.400 0.089 0.000 0.762 445 E CB 2.541 32.234 29.700 -0.012 0.000 1.199 445 E HN 0.643 nan 8.360 nan 0.000 0.422 446 L N 1.897 123.131 121.223 0.018 0.000 2.453 446 L HA 0.017 4.359 4.340 0.003 0.000 0.272 446 L C 1.095 177.944 176.870 -0.035 0.000 1.182 446 L CA -0.520 54.322 54.840 0.003 0.000 0.858 446 L CB 0.313 42.373 42.059 0.003 0.000 1.120 446 L HN 0.835 nan 8.230 nan 0.000 0.474 447 C N 0.293 119.572 119.300 -0.035 0.000 2.440 447 C HA -0.091 4.370 4.460 0.003 0.000 0.278 447 C C 0.821 175.780 174.990 -0.052 0.000 1.295 447 C CA 0.280 59.261 59.018 -0.062 0.000 1.738 447 C CB -0.683 27.029 27.740 -0.046 0.000 1.987 447 C HN 0.715 nan 8.230 nan 0.000 0.492 448 D N 0.933 121.315 120.400 -0.029 0.000 2.454 448 D HA 0.134 4.776 4.640 0.003 0.000 0.225 448 D C 0.756 177.045 176.300 -0.019 0.000 1.081 448 D CA -0.096 53.890 54.000 -0.023 0.000 0.864 448 D CB 0.768 41.561 40.800 -0.012 0.000 1.040 448 D HN 0.553 nan 8.370 nan 0.000 0.517 449 K N 0.891 121.276 120.400 -0.025 0.000 2.293 449 K HA -0.167 4.155 4.320 0.003 0.000 0.204 449 K C 0.962 177.554 176.600 -0.013 0.000 1.045 449 K CA 1.070 57.345 56.287 -0.019 0.000 0.933 449 K CB 0.122 32.609 32.500 -0.022 0.000 0.736 449 K HN 0.058 nan 8.250 nan 0.000 0.463 450 N N 0.501 119.195 118.700 -0.011 0.000 2.236 450 N HA 0.162 4.904 4.740 0.003 0.000 0.196 450 N C -0.329 175.178 175.510 -0.005 0.000 1.114 450 N CA 0.278 53.322 53.050 -0.009 0.000 0.859 450 N CB 0.548 39.032 38.487 -0.006 0.000 0.982 450 N HN 0.318 nan 8.380 nan 0.000 0.493 451 A N 0.944 123.762 122.820 -0.002 0.000 2.520 451 A HA 0.260 4.582 4.320 0.003 0.000 0.235 451 A C 0.892 178.481 177.584 0.008 0.000 1.065 451 A CA 0.241 52.282 52.037 0.007 0.000 0.764 451 A CB 0.049 19.055 19.000 0.010 0.000 1.002 451 A HN 0.283 nan 8.150 nan 0.000 0.502 452 T N -1.027 113.543 114.554 0.027 0.000 2.938 452 T HA 0.617 4.968 4.350 0.003 0.000 0.285 452 T C 0.308 175.045 174.700 0.062 0.000 1.028 452 T CA -0.209 61.919 62.100 0.047 0.000 1.005 452 T CB 0.706 69.617 68.868 0.072 0.000 1.157 452 T HN 1.710 nan 8.240 nan 0.000 0.550 453 V N -0.946 119.017 119.914 0.082 0.000 2.963 453 V HA 0.422 4.544 4.120 0.003 0.000 0.306 453 V C -2.453 173.738 176.094 0.162 0.000 1.077 453 V CA -1.487 60.856 62.300 0.071 0.000 1.124 453 V CB -1.013 30.816 31.823 0.010 0.000 0.987 453 V HN 0.800 nan 8.190 nan 0.000 0.487 454 P HA 0.324 nan 4.420 nan 0.000 0.272 454 P C -0.092 177.375 177.300 0.278 0.000 1.240 454 P CA -0.478 62.731 63.100 0.182 0.000 0.791 454 P CB 0.327 32.098 31.700 0.119 0.000 0.978 455 L N 0.111 121.448 121.223 0.191 0.000 2.476 455 L HA 0.154 4.496 4.340 0.003 0.000 0.264 455 L C 0.409 177.406 176.870 0.213 0.000 1.224 455 L CA -0.630 54.320 54.840 0.183 0.000 0.821 455 L CB 0.054 42.186 42.059 0.122 0.000 1.101 455 L HN 0.079 nan 8.230 nan 0.000 0.488 456 V N 0.369 120.379 119.914 0.159 0.000 2.649 456 V HA 0.019 4.141 4.120 0.003 0.000 0.292 456 V C 0.131 176.239 176.094 0.022 0.000 1.055 456 V CA -0.363 61.991 62.300 0.091 0.000 1.023 456 V CB 1.377 33.163 31.823 -0.062 0.000 0.992 456 V HN 0.647 nan 8.190 nan 0.000 0.480 457 D N 6.841 127.221 120.400 -0.032 0.000 2.338 457 D HA 0.141 4.783 4.640 0.003 0.000 0.255 457 D C -1.294 174.947 176.300 -0.097 0.000 1.237 457 D CA -1.877 52.092 54.000 -0.051 0.000 0.883 457 D CB 1.708 42.463 40.800 -0.075 0.000 1.087 457 D HN 0.266 nan 8.370 nan 0.000 0.485 458 P HA -0.068 nan 4.420 nan 0.000 0.226 458 P C 1.095 178.478 177.300 0.138 0.000 1.153 458 P CA 0.353 63.529 63.100 0.126 0.000 0.777 458 P CB 0.346 32.204 31.700 0.263 0.000 0.794 459 S N -0.083 115.650 115.700 0.054 0.000 2.442 459 S HA -0.071 4.400 4.470 0.003 0.000 0.236 459 S C 1.891 176.553 174.600 0.105 0.000 1.007 459 S CA 0.803 59.042 58.200 0.065 0.000 0.965 459 S CB -0.444 62.750 63.200 -0.011 0.000 0.773 459 S HN 0.161 nan 8.310 nan 0.000 0.504 460 R N 0.118 120.621 120.500 0.005 0.000 2.193 460 R HA 0.111 4.453 4.340 0.003 0.000 0.213 460 R C -0.291 176.070 176.300 0.102 0.000 1.055 460 R CA 0.143 56.273 56.100 0.049 0.000 0.995 460 R CB -0.491 29.765 30.300 -0.074 0.000 0.893 460 R HN 0.404 nan 8.270 nan 0.000 0.459 461 Y N 0.750 121.121 120.300 0.120 0.000 2.805 461 Y HA 0.063 4.615 4.550 0.004 0.000 0.331 461 Y C 1.760 177.666 175.900 0.010 0.000 1.241 461 Y CA 1.497 59.646 58.100 0.082 0.000 1.546 461 Y CB 0.044 38.576 38.460 0.120 0.000 1.248 461 Y HN 0.428 nan 8.280 nan 0.000 0.559 462 G N 1.718 110.588 108.800 0.118 0.000 2.232 462 G HA2 -0.292 3.670 3.960 0.003 0.000 0.226 462 G HA3 -0.292 3.670 3.960 0.003 0.000 0.226 462 G C 0.516 175.180 174.900 -0.394 0.000 0.996 462 G CA 0.058 44.978 45.100 -0.300 0.000 0.626 462 G HN 0.542 nan 8.290 nan 0.000 0.509 463 F N 1.397 121.446 119.950 0.166 0.000 2.682 463 F HA 0.526 5.055 4.527 0.004 0.000 0.308 463 F C 1.711 177.687 175.800 0.294 0.000 1.093 463 F CA 1.224 59.382 58.000 0.262 0.000 1.244 463 F CB 1.168 40.324 39.000 0.260 0.000 1.052 463 F HN 0.798 nan 8.300 nan 0.000 0.573 464 G N 0.192 109.164 108.800 0.287 0.000 2.233 464 G HA2 -0.023 3.939 3.960 0.003 0.000 0.162 464 G HA3 -0.023 3.939 3.960 0.003 0.000 0.162 464 G C -1.034 173.928 174.900 0.103 0.000 1.327 464 G CA -1.004 44.200 45.100 0.174 0.000 1.187 464 G HN -0.196 nan 8.290 nan 0.000 0.479 465 I N 2.487 123.111 120.570 0.090 0.000 2.588 465 I HA 0.268 4.439 4.170 0.003 0.000 0.283 465 I C 1.235 177.424 176.117 0.120 0.000 1.119 465 I CA 0.018 61.371 61.300 0.087 0.000 1.419 465 I CB 0.351 38.435 38.000 0.139 0.000 1.394 465 I HN 0.372 nan 8.210 nan 0.000 0.562 466 L N 6.583 127.838 121.223 0.053 0.000 2.467 466 L HA 0.125 4.467 4.340 0.003 0.000 0.270 466 L C 0.484 177.557 176.870 0.338 0.000 1.205 466 L CA -0.100 54.758 54.840 0.029 0.000 0.828 466 L CB 0.143 42.066 42.059 -0.227 0.000 1.101 466 L HN 0.553 nan 8.230 nan 0.000 0.479 467 Q N 2.729 122.613 119.800 0.141 0.000 2.345 467 Q HA 0.446 4.788 4.340 0.003 0.000 0.268 467 Q C -2.398 173.532 176.000 -0.118 0.000 1.054 467 Q CA -1.960 53.779 55.803 -0.106 0.000 0.835 467 Q CB 2.344 30.971 28.738 -0.186 0.000 1.339 467 Q HN 0.352 nan 8.270 nan 0.000 0.447 468 P HA 0.037 nan 4.420 nan 0.000 0.274 468 P C -0.435 176.733 177.300 -0.219 0.000 1.231 468 P CA 0.145 63.113 63.100 -0.220 0.000 0.790 468 P CB 1.157 32.523 31.700 -0.556 0.000 0.951 469 A N 3.025 125.806 122.820 -0.064 0.000 1.858 469 A HA 0.101 4.423 4.320 0.003 0.000 0.216 469 A C 1.397 178.931 177.584 -0.083 0.000 1.190 469 A CA 2.013 54.016 52.037 -0.057 0.000 0.617 469 A CB -1.307 17.694 19.000 0.002 0.000 0.827 469 A HN 0.669 nan 8.150 nan 0.000 0.443 470 G N -1.969 106.785 108.800 -0.077 0.000 3.122 470 G HA2 0.492 4.454 3.960 0.003 0.000 0.180 470 G HA3 0.492 4.454 3.960 0.003 0.000 0.180 470 G C -1.343 173.479 174.900 -0.130 0.000 1.279 470 G CA 0.037 45.090 45.100 -0.078 0.000 0.987 470 G HN 0.174 nan 8.290 nan 0.000 0.589 471 D N -1.027 119.326 120.400 -0.078 0.000 2.414 471 D HA 0.410 5.052 4.640 0.003 0.000 0.241 471 D C -0.805 175.497 176.300 0.003 0.000 1.008 471 D CA -0.499 53.449 54.000 -0.087 0.000 1.001 471 D CB 2.177 42.952 40.800 -0.042 0.000 1.277 471 D HN 0.085 nan 8.370 nan 0.000 0.538 472 L N 2.341 123.609 121.223 0.075 0.000 2.264 472 L HA 0.207 4.549 4.340 0.003 0.000 0.287 472 L C -0.420 176.501 176.870 0.085 0.000 1.039 472 L CA -0.538 54.366 54.840 0.107 0.000 0.829 472 L CB 0.804 42.970 42.059 0.178 0.000 1.211 472 L HN 0.286 nan 8.230 nan 0.000 0.427 473 E N 3.943 124.173 120.200 0.049 0.000 2.299 473 E HA 0.266 4.618 4.350 0.003 0.000 0.272 473 E C -0.525 176.102 176.600 0.045 0.000 1.043 473 E CA 0.105 56.529 56.400 0.040 0.000 0.895 473 E CB 0.673 30.383 29.700 0.016 0.000 1.011 473 E HN 0.426 nan 8.360 nan 0.000 0.432 474 I N -0.194 120.416 120.570 0.067 0.000 3.108 474 I HA 0.650 4.822 4.170 0.003 0.000 0.312 474 I C -0.654 175.511 176.117 0.080 0.000 1.095 474 I CA -1.106 60.245 61.300 0.085 0.000 1.000 474 I CB 1.823 39.906 38.000 0.139 0.000 1.229 474 I HN 0.348 nan 8.210 nan 0.000 0.454 475 R N 1.828 122.386 120.500 0.096 0.000 2.686 475 R HA 0.721 5.063 4.340 0.003 0.000 0.283 475 R C -2.000 174.545 176.300 0.408 0.000 0.978 475 R CA -0.657 55.515 56.100 0.121 0.000 0.897 475 R CB 1.716 31.974 30.300 -0.071 0.000 1.192 475 R HN 0.868 nan 8.270 nan 0.000 0.457 476 Y N -0.548 120.017 120.300 0.441 0.000 2.581 476 Y HA 0.700 5.252 4.550 0.003 0.000 0.345 476 Y C -1.148 174.884 175.900 0.220 0.000 1.036 476 Y CA -1.359 56.971 58.100 0.383 0.000 1.042 476 Y CB 1.675 40.213 38.460 0.130 0.000 1.289 476 Y HN 0.961 nan 8.280 nan 0.000 0.471 477 R N 1.633 122.226 120.500 0.155 0.000 2.774 477 R HA 0.696 5.038 4.340 0.003 0.000 0.272 477 R C -1.685 174.659 176.300 0.074 0.000 1.000 477 R CA -1.030 54.963 56.100 -0.179 0.000 0.906 477 R CB 1.729 31.402 30.300 -1.045 0.000 1.227 477 R HN 0.775 nan 8.270 nan 0.000 0.468 478 I N 2.182 122.726 120.570 -0.044 0.000 2.752 478 I HA 0.036 4.208 4.170 0.003 0.000 0.289 478 I C 1.114 177.078 176.117 -0.256 0.000 1.197 478 I CA 0.255 61.405 61.300 -0.250 0.000 1.432 478 I CB 0.266 38.134 38.000 -0.220 0.000 1.359 478 I HN 0.523 nan 8.210 nan 0.000 0.571 479 R N 0.000 120.320 120.500 -0.300 0.000 2.786 479 R HA 0.000 4.342 4.340 0.003 0.000 0.208 479 R CA 0.000 55.984 56.100 -0.193 0.000 0.921 479 R CB 0.000 30.207 30.300 -0.155 0.000 0.687 479 R HN 0.000 nan 8.270 nan 0.000 0.535