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 3ejw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ENQIAFIPKL VGVGFFTSGG AGAVKAGEEV GAKVTYDGPT EPSVSGQVQF DATA SEQUENCE INNFVNQGYN ALIVSSVSPD GLcPALKRAM ERGVLVMTWD SDVNPDcRSY DATA SEQUENCE YINQGTPEQL GGLLVDMAAE GVKKEKAKVA FFYSSPTVTD QNAWAEAAKA DATA SEQUENCE KIAKEHPGWE IVTTQYGYND AQKSLQTAES ILQTYPDLDA IIAPDANALP DATA SEQUENCE AAAQAAENLK RAEGVTIVGF STPNVMRPYI ERGTIQRFGL WDVTQQGKIS DATA SEQUENCE VFVADHVLKN GPMKVGEKLE IPGVGTVEVS ANKVQGYDYE ADGNGIILLP DATA SEQUENCE ERTVFTKENI GNFDF 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.552 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 1 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 2 N N 2.259 120.910 118.700 -0.081 0.000 2.454 2 N HA 0.021 4.760 4.740 -0.001 0.000 0.254 2 N C -0.683 174.745 175.510 -0.136 0.000 1.228 2 N CA 0.508 53.504 53.050 -0.089 0.000 0.900 2 N CB 0.591 39.037 38.487 -0.068 0.000 1.089 2 N HN 0.388 nan 8.380 nan 0.000 0.449 3 Q N 1.797 121.480 119.800 -0.195 0.000 2.325 3 Q HA 0.515 4.855 4.340 -0.001 0.000 0.262 3 Q C -0.436 175.428 176.000 -0.228 0.000 0.968 3 Q CA -0.239 55.337 55.803 -0.378 0.000 0.877 3 Q CB 1.454 29.726 28.738 -0.777 0.000 1.253 3 Q HN 0.465 nan 8.270 nan 0.000 0.448 4 I N 1.717 122.242 120.570 -0.074 0.000 2.436 4 I HA 0.524 4.693 4.170 -0.001 0.000 0.289 4 I C -0.519 175.701 176.117 0.170 0.000 1.010 4 I CA -0.874 60.482 61.300 0.093 0.000 1.098 4 I CB 1.911 39.930 38.000 0.031 0.000 1.266 4 I HN 0.546 nan 8.210 nan 0.000 0.434 5 A N 6.326 129.190 122.820 0.074 0.000 2.290 5 A HA 0.644 4.964 4.320 -0.001 0.000 0.310 5 A C -1.196 176.365 177.584 -0.039 0.000 1.202 5 A CA -0.245 51.592 52.037 -0.333 0.000 0.837 5 A CB 0.508 18.759 19.000 -1.248 0.000 1.139 5 A HN 0.627 nan 8.150 nan 0.000 0.509 6 F N 3.728 123.613 119.950 -0.108 0.000 2.434 6 F HA 0.629 5.155 4.527 -0.001 0.000 0.355 6 F C -0.748 175.168 175.800 0.195 0.000 1.115 6 F CA -0.645 57.375 58.000 0.033 0.000 1.010 6 F CB 0.873 39.861 39.000 -0.020 0.000 1.234 6 F HN 0.430 nan 8.300 nan 0.000 0.439 7 I N 8.494 129.031 120.570 -0.054 0.000 2.378 7 I HA 0.417 4.586 4.170 -0.001 0.000 0.291 7 I C -2.342 173.835 176.117 0.100 0.000 0.992 7 I CA -2.078 59.238 61.300 0.027 0.000 1.154 7 I CB 1.811 39.830 38.000 0.032 0.000 1.315 7 I HN 0.364 nan 8.210 nan 0.000 0.448 8 P HA 0.304 nan 4.420 nan 0.000 0.284 8 P C -0.118 176.872 177.300 -0.517 0.000 1.287 8 P CA -0.643 62.365 63.100 -0.153 0.000 0.824 8 P CB 1.523 33.164 31.700 -0.098 0.000 1.180 9 K N -0.553 119.267 120.400 -0.968 0.000 2.063 9 K HA -0.013 4.307 4.320 -0.001 0.000 0.208 9 K C 0.945 177.275 176.600 -0.451 0.000 1.048 9 K CA 1.543 57.488 56.287 -0.570 0.000 0.928 9 K CB -0.448 31.811 32.500 -0.402 0.000 0.713 9 K HN 0.480 nan 8.250 nan 0.000 0.442 10 L N -3.656 117.214 121.223 -0.588 0.000 2.622 10 L HA 0.455 4.794 4.340 -0.001 0.000 0.258 10 L C -0.394 176.376 176.870 -0.167 0.000 0.996 10 L CA -1.427 53.248 54.840 -0.275 0.000 0.858 10 L CB 1.311 43.311 42.059 -0.098 0.000 1.449 10 L HN -0.219 nan 8.230 nan 0.000 0.411 11 V N -1.316 118.549 119.914 -0.081 0.000 3.036 11 V HA 0.864 4.984 4.120 -0.001 0.000 0.308 11 V C 1.069 177.250 176.094 0.146 0.000 1.070 11 V CA 0.550 62.884 62.300 0.057 0.000 1.056 11 V CB 0.713 32.503 31.823 -0.054 0.000 1.084 11 V HN 1.732 nan 8.190 nan 0.000 0.471 12 G N 1.022 109.955 108.800 0.221 0.000 2.132 12 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.234 12 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.234 12 G C -0.210 174.822 174.900 0.220 0.000 0.989 12 G CA -0.002 45.214 45.100 0.192 0.000 0.676 12 G HN 1.353 nan 8.290 nan 0.000 0.522 13 V N 0.181 120.285 119.914 0.318 0.000 2.540 13 V HA 0.677 4.797 4.120 -0.001 0.000 0.302 13 V C 1.759 178.044 176.094 0.319 0.000 1.035 13 V CA 0.224 62.716 62.300 0.321 0.000 0.873 13 V CB 1.320 33.400 31.823 0.428 0.000 0.992 13 V HN 0.568 nan 8.190 nan 0.000 0.428 14 G N 2.876 111.805 108.800 0.215 0.000 2.574 14 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.220 14 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.220 14 G C 1.309 176.318 174.900 0.182 0.000 1.173 14 G CA 1.626 46.829 45.100 0.172 0.000 0.772 14 G HN 0.721 nan 8.290 nan 0.000 0.585 15 F N 0.615 120.567 119.950 0.003 0.000 2.091 15 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 15 F C 2.303 178.088 175.800 -0.025 0.000 1.103 15 F CA 1.877 59.812 58.000 -0.107 0.000 1.228 15 F CB -0.173 38.622 39.000 -0.341 0.000 0.984 15 F HN 0.128 nan 8.300 nan 0.000 0.477 16 F N 0.003 120.193 119.950 0.399 0.000 2.234 16 F HA -0.089 4.438 4.527 -0.001 0.000 0.296 16 F C 2.543 178.448 175.800 0.174 0.000 1.089 16 F CA 1.561 59.808 58.000 0.412 0.000 1.343 16 F CB -1.439 37.883 39.000 0.537 0.000 1.040 16 F HN -0.169 nan 8.300 nan 0.000 0.498 17 T N -0.785 113.969 114.554 0.333 0.000 2.684 17 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 17 T C 2.267 176.926 174.700 -0.068 0.000 1.036 17 T CA 1.898 64.087 62.100 0.147 0.000 1.148 17 T CB -0.485 68.503 68.868 0.200 0.000 0.863 17 T HN 0.162 nan 8.240 nan 0.000 0.436 18 S N 0.712 116.387 115.700 -0.042 0.000 2.368 18 S HA 0.012 4.481 4.470 -0.001 0.000 0.224 18 S C 2.475 176.933 174.600 -0.235 0.000 1.029 18 S CA 1.012 59.152 58.200 -0.100 0.000 0.988 18 S CB -0.902 62.285 63.200 -0.023 0.000 0.838 18 S HN 0.635 nan 8.310 nan 0.000 0.462 19 G N 1.505 110.144 108.800 -0.268 0.000 2.491 19 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.218 19 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.218 19 G C 1.465 176.063 174.900 -0.503 0.000 1.180 19 G CA 1.124 46.033 45.100 -0.318 0.000 0.774 19 G HN 0.565 nan 8.290 nan 0.000 0.562 20 G N 0.996 109.473 108.800 -0.539 0.000 2.418 20 G HA2 0.046 4.005 3.960 -0.001 0.000 0.217 20 G HA3 0.046 4.005 3.960 -0.001 0.000 0.217 20 G C 2.076 176.593 174.900 -0.639 0.000 1.158 20 G CA 1.563 46.084 45.100 -0.966 0.000 0.771 20 G HN 0.704 nan 8.290 nan 0.000 0.545 21 A N 0.860 123.419 122.820 -0.435 0.000 1.933 21 A HA 0.141 4.461 4.320 -0.001 0.000 0.218 21 A C 2.694 180.124 177.584 -0.256 0.000 1.175 21 A CA 2.113 54.005 52.037 -0.240 0.000 0.628 21 A CB -1.023 17.897 19.000 -0.133 0.000 0.814 21 A HN 0.527 nan 8.150 nan 0.000 0.444 22 G N -0.564 108.041 108.800 -0.326 0.000 2.418 22 G HA2 0.016 3.975 3.960 -0.001 0.000 0.217 22 G HA3 0.016 3.975 3.960 -0.001 0.000 0.217 22 G C 1.751 176.425 174.900 -0.376 0.000 1.158 22 G CA 1.436 46.353 45.100 -0.305 0.000 0.771 22 G HN 0.781 nan 8.290 nan 0.000 0.545 23 A N 0.160 122.585 122.820 -0.658 0.000 1.877 23 A HA 0.063 4.383 4.320 -0.001 0.000 0.216 23 A C 2.615 179.967 177.584 -0.388 0.000 1.186 23 A CA 1.889 53.487 52.037 -0.733 0.000 0.620 23 A CB -0.727 17.337 19.000 -1.559 0.000 0.822 23 A HN 0.256 nan 8.150 nan 0.000 0.443 24 V N 0.226 119.959 119.914 -0.302 0.000 2.343 24 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 24 V C 2.547 178.574 176.094 -0.112 0.000 1.051 24 V CA 2.406 64.622 62.300 -0.140 0.000 1.036 24 V CB -0.654 31.134 31.823 -0.059 0.000 0.654 24 V HN 0.670 nan 8.190 nan 0.000 0.451 25 K N 0.125 120.455 120.400 -0.117 0.000 2.097 25 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 25 K C 2.186 178.754 176.600 -0.055 0.000 1.049 25 K CA 1.486 57.731 56.287 -0.071 0.000 0.933 25 K CB -0.314 32.148 32.500 -0.063 0.000 0.717 25 K HN 0.441 nan 8.250 nan 0.000 0.442 26 A N 0.701 123.478 122.820 -0.072 0.000 1.933 26 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 26 A C 2.315 179.792 177.584 -0.178 0.000 1.175 26 A CA 1.860 53.884 52.037 -0.021 0.000 0.628 26 A CB -1.154 17.857 19.000 0.018 0.000 0.814 26 A HN 0.544 nan 8.150 nan 0.000 0.444 27 G N -0.339 108.357 108.800 -0.175 0.000 2.446 27 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 27 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 27 G C 1.420 176.240 174.900 -0.134 0.000 1.168 27 G CA 1.008 46.005 45.100 -0.172 0.000 0.771 27 G HN 0.663 nan 8.290 nan 0.000 0.551 28 E N 0.037 120.186 120.200 -0.086 0.000 2.077 28 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 28 E C 2.307 178.878 176.600 -0.049 0.000 0.989 28 E CA 1.080 57.447 56.400 -0.054 0.000 0.800 28 E CB -0.114 29.567 29.700 -0.031 0.000 0.746 28 E HN 0.677 nan 8.360 nan 0.000 0.452 29 E N 0.575 120.752 120.200 -0.037 0.000 2.072 29 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 29 E C 2.011 178.592 176.600 -0.031 0.000 0.985 29 E CA 0.862 57.275 56.400 0.022 0.000 0.801 29 E CB 0.201 29.994 29.700 0.156 0.000 0.750 29 E HN 0.064 nan 8.360 nan 0.000 0.452 30 V N -0.475 119.312 119.914 -0.212 0.000 3.235 30 V HA 0.183 4.303 4.120 -0.001 0.000 0.259 30 V C 0.970 176.954 176.094 -0.183 0.000 1.133 30 V CA 1.212 63.322 62.300 -0.318 0.000 1.128 30 V CB 0.361 31.701 31.823 -0.806 0.000 0.757 30 V HN 0.581 nan 8.190 nan 0.000 0.469 31 G N 0.163 108.878 108.800 -0.142 0.000 2.164 31 G HA2 0.060 4.019 3.960 -0.001 0.000 0.212 31 G HA3 0.060 4.019 3.960 -0.001 0.000 0.212 31 G C -0.046 174.788 174.900 -0.110 0.000 1.031 31 G CA 0.205 45.245 45.100 -0.099 0.000 0.730 31 G HN 1.422 nan 8.290 nan 0.000 0.501 32 A N -0.336 122.403 122.820 -0.134 0.000 2.401 32 A HA 0.826 5.145 4.320 -0.001 0.000 0.310 32 A C 0.059 177.580 177.584 -0.105 0.000 1.075 32 A CA -0.397 51.566 52.037 -0.123 0.000 0.746 32 A CB 1.314 20.228 19.000 -0.144 0.000 1.277 32 A HN 0.559 nan 8.150 nan 0.000 0.425 33 K N 2.131 122.471 120.400 -0.099 0.000 2.310 33 K HA 0.471 4.791 4.320 -0.001 0.000 0.290 33 K C -1.205 175.361 176.600 -0.057 0.000 1.077 33 K CA -0.092 56.149 56.287 -0.077 0.000 0.922 33 K CB 0.365 32.809 32.500 -0.094 0.000 1.057 33 K HN 0.430 nan 8.250 nan 0.000 0.479 34 V N 3.996 123.898 119.914 -0.020 0.000 2.435 34 V HA 0.246 4.366 4.120 -0.001 0.000 0.290 34 V C -0.213 175.940 176.094 0.099 0.000 1.030 34 V CA -0.612 61.701 62.300 0.021 0.000 0.881 34 V CB 1.851 33.648 31.823 -0.043 0.000 0.983 34 V HN 0.774 nan 8.190 nan 0.000 0.445 35 T N 4.888 119.544 114.554 0.169 0.000 2.779 35 T HA 0.401 4.751 4.350 -0.001 0.000 0.280 35 T C -1.064 173.770 174.700 0.222 0.000 0.987 35 T CA -0.210 62.019 62.100 0.216 0.000 0.966 35 T CB 0.725 69.779 68.868 0.310 0.000 0.933 35 T HN 0.531 nan 8.240 nan 0.000 0.442 36 Y N 3.666 124.053 120.300 0.146 0.000 2.385 36 Y HA 0.614 5.164 4.550 -0.001 0.000 0.341 36 Y C -0.734 175.279 175.900 0.187 0.000 0.965 36 Y CA -1.062 57.151 58.100 0.189 0.000 1.180 36 Y CB 0.525 39.091 38.460 0.177 0.000 1.139 36 Y HN 0.533 nan 8.280 nan 0.000 0.502 37 D N 2.917 123.177 120.400 -0.234 0.000 2.654 37 D HA 0.694 5.334 4.640 -0.001 0.000 0.231 37 D C -0.974 174.977 176.300 -0.581 0.000 1.239 37 D CA 0.081 53.878 54.000 -0.339 0.000 0.790 37 D CB 2.196 43.099 40.800 0.172 0.000 1.480 37 D HN 0.875 nan 8.370 nan 0.000 0.442 38 G N 0.549 108.736 108.800 -1.021 0.000 2.550 38 G HA2 0.582 4.542 3.960 -0.001 0.000 0.293 38 G HA3 0.582 4.542 3.960 -0.001 0.000 0.293 38 G C -3.033 171.105 174.900 -1.270 0.000 1.402 38 G CA -0.906 43.347 45.100 -1.411 0.000 0.784 38 G HN 0.316 nan 8.290 nan 0.000 0.482 39 P HA 0.175 nan 4.420 nan 0.000 0.274 39 P C 0.922 178.176 177.300 -0.077 0.000 1.237 39 P CA 0.126 63.177 63.100 -0.081 0.000 0.793 39 P CB 1.285 33.008 31.700 0.038 0.000 0.977 40 T N -2.633 111.934 114.554 0.022 0.000 3.043 40 T HA 0.025 4.374 4.350 -0.001 0.000 0.263 40 T C 0.534 175.244 174.700 0.017 0.000 1.094 40 T CA 0.597 62.707 62.100 0.017 0.000 1.127 40 T CB -0.203 68.690 68.868 0.041 0.000 0.905 40 T HN 0.329 nan 8.240 nan 0.000 0.490 41 E N 2.514 122.724 120.200 0.016 0.000 2.191 41 E HA 0.317 4.667 4.350 -0.001 0.000 0.274 41 E C -2.764 173.831 176.600 -0.007 0.000 0.948 41 E CA -3.312 53.096 56.400 0.013 0.000 0.802 41 E CB 1.452 31.160 29.700 0.014 0.000 1.137 41 E HN 0.113 nan 8.360 nan 0.000 0.397 42 P HA 0.032 nan 4.420 nan 0.000 0.230 42 P C -0.569 176.724 177.300 -0.012 0.000 1.791 42 P CA -0.044 63.044 63.100 -0.021 0.000 1.020 42 P CB -0.331 31.378 31.700 0.015 0.000 1.977 43 S N -0.830 114.862 115.700 -0.014 0.000 2.568 43 S HA 0.352 4.821 4.470 -0.001 0.000 0.302 43 S C 1.138 175.731 174.600 -0.011 0.000 1.082 43 S CA -0.744 57.450 58.200 -0.010 0.000 1.009 43 S CB 1.494 64.691 63.200 -0.005 0.000 1.069 43 S HN -0.081 nan 8.310 nan 0.000 0.500 44 V N 2.222 122.126 119.914 -0.016 0.000 2.287 44 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 44 V C 3.017 179.109 176.094 -0.003 0.000 1.053 44 V CA 2.649 64.940 62.300 -0.015 0.000 1.027 44 V CB -1.458 30.351 31.823 -0.022 0.000 0.646 44 V HN 1.078 nan 8.190 nan 0.000 0.447 45 S N 0.751 116.449 115.700 -0.004 0.000 2.382 45 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 45 S C 2.112 176.725 174.600 0.020 0.000 1.027 45 S CA 1.473 59.673 58.200 -0.001 0.000 0.991 45 S CB -1.031 62.163 63.200 -0.010 0.000 0.823 45 S HN 0.554 nan 8.310 nan 0.000 0.469 46 G N 1.211 110.035 108.800 0.039 0.000 2.421 46 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.216 46 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.216 46 G C 1.590 176.599 174.900 0.183 0.000 1.171 46 G CA 0.816 45.978 45.100 0.103 0.000 0.775 46 G HN 0.597 nan 8.290 nan 0.000 0.543 47 Q N -0.281 119.576 119.800 0.096 0.000 2.079 47 Q HA -0.036 4.304 4.340 -0.001 0.000 0.200 47 Q C 2.875 178.950 176.000 0.124 0.000 0.974 47 Q CA 1.192 57.053 55.803 0.098 0.000 0.840 47 Q CB -0.218 28.527 28.738 0.012 0.000 0.898 47 Q HN 0.389 nan 8.270 nan 0.000 0.430 48 V N 1.205 121.158 119.914 0.065 0.000 2.490 48 V HA -0.268 3.851 4.120 -0.001 0.000 0.250 48 V C 2.128 178.236 176.094 0.024 0.000 1.061 48 V CA 1.681 64.005 62.300 0.040 0.000 1.064 48 V CB -0.476 31.352 31.823 0.009 0.000 0.670 48 V HN 0.372 nan 8.190 nan 0.000 0.461 49 Q N -1.023 118.782 119.800 0.009 0.000 2.084 49 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 49 Q C 2.171 178.053 176.000 -0.197 0.000 0.978 49 Q CA 1.871 57.613 55.803 -0.102 0.000 0.844 49 Q CB -0.210 28.439 28.738 -0.147 0.000 0.898 49 Q HN 0.614 nan 8.270 nan 0.000 0.426 50 F N 0.383 120.262 119.950 -0.118 0.000 2.146 50 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 50 F C 2.078 177.814 175.800 -0.107 0.000 1.096 50 F CA 0.941 58.831 58.000 -0.184 0.000 1.275 50 F CB -0.178 38.784 39.000 -0.063 0.000 1.008 50 F HN 0.022 nan 8.300 nan 0.000 0.480 51 I N 0.151 120.839 120.570 0.197 0.000 2.151 51 I HA -0.378 3.791 4.170 -0.001 0.000 0.243 51 I C 2.037 178.205 176.117 0.084 0.000 1.080 51 I CA 1.382 62.787 61.300 0.175 0.000 1.339 51 I CB -0.502 37.567 38.000 0.116 0.000 1.039 51 I HN 0.148 nan 8.210 nan 0.000 0.409 52 N N 0.743 119.444 118.700 0.001 0.000 2.188 52 N HA -0.192 4.548 4.740 -0.001 0.000 0.184 52 N C 1.581 177.039 175.510 -0.087 0.000 1.018 52 N CA 1.395 54.426 53.050 -0.032 0.000 0.858 52 N CB -0.767 37.690 38.487 -0.051 0.000 0.989 52 N HN 0.409 nan 8.380 nan 0.000 0.426 53 N N 0.393 118.967 118.700 -0.211 0.000 2.069 53 N HA -0.126 4.613 4.740 -0.001 0.000 0.191 53 N C 1.378 176.705 175.510 -0.305 0.000 1.031 53 N CA 1.311 54.153 53.050 -0.347 0.000 0.852 53 N CB -0.274 37.832 38.487 -0.635 0.000 1.018 53 N HN 0.022 nan 8.380 nan 0.000 0.423 54 F N 0.014 119.876 119.950 -0.147 0.000 2.163 54 F HA 0.034 4.560 4.527 -0.001 0.000 0.297 54 F C 2.392 178.180 175.800 -0.020 0.000 1.094 54 F CA 0.482 58.321 58.000 -0.269 0.000 1.290 54 F CB -0.852 37.886 39.000 -0.437 0.000 1.017 54 F HN -0.080 nan 8.300 nan 0.000 0.483 55 V N 0.528 120.553 119.914 0.185 0.000 2.287 55 V HA -0.346 3.774 4.120 -0.001 0.000 0.248 55 V C 1.978 178.146 176.094 0.123 0.000 1.053 55 V CA 2.291 64.683 62.300 0.153 0.000 1.027 55 V CB -0.799 31.084 31.823 0.099 0.000 0.646 55 V HN 0.414 nan 8.190 nan 0.000 0.447 56 N N -0.490 118.250 118.700 0.066 0.000 2.289 56 N HA -0.173 4.566 4.740 -0.001 0.000 0.184 56 N C 1.573 177.131 175.510 0.080 0.000 1.016 56 N CA 0.784 53.862 53.050 0.047 0.000 0.872 56 N CB -0.070 38.415 38.487 -0.002 0.000 0.973 56 N HN 0.608 nan 8.380 nan 0.000 0.433 57 Q N -0.176 119.706 119.800 0.135 0.000 2.365 57 Q HA 0.105 4.445 4.340 -0.001 0.000 0.203 57 Q C 0.574 176.736 176.000 0.271 0.000 0.929 57 Q CA 0.002 55.926 55.803 0.202 0.000 0.948 57 Q CB 0.796 29.686 28.738 0.254 0.000 1.043 57 Q HN 0.419 nan 8.270 nan 0.000 0.505 58 G N 0.683 109.627 108.800 0.241 0.000 2.137 58 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.237 58 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.237 58 G C -0.368 174.653 174.900 0.203 0.000 1.002 58 G CA -0.374 44.833 45.100 0.178 0.000 0.702 58 G HN 0.280 nan 8.290 nan 0.000 0.515 59 Y N 0.801 121.169 120.300 0.114 0.000 2.597 59 Y HA 0.166 4.716 4.550 -0.001 0.000 0.336 59 Y C 1.833 177.771 175.900 0.063 0.000 1.216 59 Y CA 0.446 58.602 58.100 0.093 0.000 1.463 59 Y CB 0.476 39.006 38.460 0.117 0.000 1.303 59 Y HN 0.165 nan 8.280 nan 0.000 0.576 60 N N 1.408 120.170 118.700 0.104 0.000 2.395 60 N HA 0.151 4.891 4.740 -0.001 0.000 0.175 60 N C -0.164 175.407 175.510 0.102 0.000 1.029 60 N CA 0.759 53.854 53.050 0.075 0.000 0.897 60 N CB 0.399 38.895 38.487 0.015 0.000 0.991 60 N HN 0.517 nan 8.380 nan 0.000 0.441 61 A N 0.584 123.482 122.820 0.130 0.000 2.515 61 A HA 0.725 5.044 4.320 -0.001 0.000 0.298 61 A C -1.367 176.300 177.584 0.139 0.000 1.059 61 A CA -0.579 51.535 52.037 0.128 0.000 0.698 61 A CB 1.285 20.350 19.000 0.108 0.000 1.289 61 A HN 0.042 nan 8.150 nan 0.000 0.404 62 L N 1.638 122.935 121.223 0.123 0.000 2.365 62 L HA 0.644 4.984 4.340 -0.001 0.000 0.273 62 L C -1.090 175.859 176.870 0.132 0.000 1.000 62 L CA -0.416 54.482 54.840 0.096 0.000 0.819 62 L CB 1.896 44.017 42.059 0.104 0.000 1.284 62 L HN 0.598 nan 8.230 nan 0.000 0.418 63 I N 3.742 124.394 120.570 0.136 0.000 2.439 63 I HA 0.443 4.612 4.170 -0.001 0.000 0.283 63 I C -0.788 175.448 176.117 0.198 0.000 1.023 63 I CA -0.679 60.743 61.300 0.203 0.000 1.100 63 I CB 2.214 40.364 38.000 0.250 0.000 1.238 63 I HN 0.254 nan 8.210 nan 0.000 0.445 64 V N 5.103 125.171 119.914 0.257 0.000 2.540 64 V HA 0.478 4.597 4.120 -0.001 0.000 0.302 64 V C -0.267 175.849 176.094 0.038 0.000 1.035 64 V CA -0.211 62.187 62.300 0.163 0.000 0.873 64 V CB 2.297 34.160 31.823 0.067 0.000 0.992 64 V HN 0.743 nan 8.190 nan 0.000 0.428 65 S N 4.908 120.475 115.700 -0.222 0.000 2.411 65 S HA 0.400 4.869 4.470 -0.001 0.000 0.294 65 S C -0.014 174.453 174.600 -0.222 0.000 1.115 65 S CA -0.071 57.859 58.200 -0.449 0.000 1.071 65 S CB 0.687 63.426 63.200 -0.769 0.000 0.967 65 S HN 1.022 nan 8.310 nan 0.000 0.488 66 S N 3.401 118.998 115.700 -0.172 0.000 2.545 66 S HA 0.244 4.714 4.470 -0.001 0.000 0.275 66 S C 1.321 175.853 174.600 -0.114 0.000 1.299 66 S CA -0.552 57.571 58.200 -0.128 0.000 1.048 66 S CB 0.857 63.983 63.200 -0.124 0.000 0.938 66 S HN 0.999 nan 8.310 nan 0.000 0.496 67 V N 2.388 122.247 119.914 -0.092 0.000 3.380 67 V HA 0.324 4.444 4.120 -0.001 0.000 0.268 67 V C 0.603 176.659 176.094 -0.064 0.000 1.168 67 V CA 0.652 62.911 62.300 -0.067 0.000 1.156 67 V CB -0.504 31.289 31.823 -0.050 0.000 0.785 67 V HN 0.611 nan 8.190 nan 0.000 0.487 68 S N 0.282 115.937 115.700 -0.075 0.000 2.543 68 S HA 0.567 5.036 4.470 -0.001 0.000 0.271 68 S C -2.254 172.296 174.600 -0.084 0.000 1.148 68 S CA -0.618 57.540 58.200 -0.070 0.000 0.914 68 S CB 2.249 65.416 63.200 -0.056 0.000 1.096 68 S HN 0.103 nan 8.310 nan 0.000 0.471 69 P HA 0.009 nan 4.420 nan 0.000 0.219 69 P C 0.334 177.577 177.300 -0.095 0.000 1.150 69 P CA 1.232 64.278 63.100 -0.090 0.000 0.814 69 P CB 0.075 31.736 31.700 -0.064 0.000 0.787 70 D N -1.395 118.959 120.400 -0.077 0.000 2.470 70 D HA 0.041 4.680 4.640 -0.001 0.000 0.238 70 D C 2.199 178.461 176.300 -0.063 0.000 1.054 70 D CA 0.687 54.643 54.000 -0.074 0.000 0.896 70 D CB -1.471 39.292 40.800 -0.062 0.000 1.118 70 D HN 0.057 nan 8.370 nan 0.000 0.497 71 G N 1.325 110.092 108.800 -0.055 0.000 2.450 71 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.220 71 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.220 71 G C 1.585 176.461 174.900 -0.040 0.000 1.130 71 G CA 0.601 45.674 45.100 -0.044 0.000 0.760 71 G HN 0.307 nan 8.290 nan 0.000 0.557 72 L N -0.131 121.065 121.223 -0.046 0.000 2.509 72 L HA 0.086 4.425 4.340 -0.001 0.000 0.222 72 L C 2.679 179.525 176.870 -0.039 0.000 1.123 72 L CA -0.310 54.508 54.840 -0.036 0.000 0.856 72 L CB -0.317 41.720 42.059 -0.035 0.000 0.985 72 L HN 0.212 nan 8.230 nan 0.000 0.456 73 c N 1.370 119.937 118.600 -0.055 0.000 2.413 73 c HA -0.104 4.466 4.570 -0.001 0.000 0.278 73 c C 0.499 174.561 174.090 -0.047 0.000 1.224 73 c CA 1.061 57.351 56.329 -0.064 0.000 1.732 73 c CB -1.274 41.185 42.510 -0.084 0.000 2.050 73 c HN 0.340 nan 8.230 nan 0.000 0.463 74 P HA -0.100 nan 4.420 nan 0.000 0.215 74 P C 1.532 178.821 177.300 -0.019 0.000 1.157 74 P CA 2.578 65.661 63.100 -0.029 0.000 0.868 74 P CB -0.205 31.479 31.700 -0.026 0.000 0.788 75 A N -0.804 122.008 122.820 -0.015 0.000 1.898 75 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 75 A C 2.227 179.814 177.584 0.006 0.000 1.181 75 A CA 1.339 53.374 52.037 -0.003 0.000 0.620 75 A CB -1.598 17.403 19.000 0.002 0.000 0.819 75 A HN 0.102 nan 8.150 nan 0.000 0.442 76 L N -0.830 120.392 121.223 -0.001 0.000 2.093 76 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 76 L C 2.560 179.430 176.870 0.000 0.000 1.085 76 L CA 1.536 56.379 54.840 0.005 0.000 0.755 76 L CB -0.444 41.610 42.059 -0.008 0.000 0.904 76 L HN 0.364 nan 8.230 nan 0.000 0.435 77 K N -0.151 120.240 120.400 -0.014 0.000 2.097 77 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 77 K C 2.270 178.870 176.600 -0.000 0.000 1.049 77 K CA 1.128 57.407 56.287 -0.014 0.000 0.933 77 K CB -0.087 32.397 32.500 -0.027 0.000 0.717 77 K HN 0.220 nan 8.250 nan 0.000 0.442 78 R N 0.313 120.814 120.500 0.002 0.000 2.096 78 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 78 R C 2.344 178.656 176.300 0.020 0.000 1.127 78 R CA 1.199 57.304 56.100 0.008 0.000 0.968 78 R CB -0.259 30.044 30.300 0.006 0.000 0.861 78 R HN 0.186 nan 8.270 nan 0.000 0.440 79 A N 0.865 123.702 122.820 0.027 0.000 1.877 79 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 79 A C 2.145 179.755 177.584 0.043 0.000 1.186 79 A CA 1.375 53.438 52.037 0.044 0.000 0.620 79 A CB -0.397 18.637 19.000 0.057 0.000 0.822 79 A HN 0.201 nan 8.150 nan 0.000 0.443 80 M N -0.218 119.401 119.600 0.033 0.000 2.175 80 M HA -0.160 4.319 4.480 -0.001 0.000 0.264 80 M C 2.075 178.391 176.300 0.028 0.000 1.063 80 M CA 1.785 57.104 55.300 0.032 0.000 1.119 80 M CB -0.438 32.174 32.600 0.020 0.000 1.377 80 M HN 0.735 nan 8.290 nan 0.000 0.415 81 E N 0.276 120.489 120.200 0.022 0.000 2.418 81 E HA -0.142 4.207 4.350 -0.001 0.000 0.197 81 E C 1.461 178.075 176.600 0.023 0.000 1.026 81 E CA 0.580 56.992 56.400 0.019 0.000 0.862 81 E CB -0.130 29.578 29.700 0.013 0.000 0.799 81 E HN 0.496 nan 8.360 nan 0.000 0.518 82 R N -0.092 120.426 120.500 0.030 0.000 2.317 82 R HA 0.125 4.464 4.340 -0.001 0.000 0.208 82 R C 0.798 177.121 176.300 0.039 0.000 0.914 82 R CA 0.494 56.614 56.100 0.034 0.000 1.060 82 R CB 0.627 30.951 30.300 0.040 0.000 1.015 82 R HN 0.393 nan 8.270 nan 0.000 0.498 83 G N 0.644 109.468 108.800 0.040 0.000 2.157 83 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.239 83 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.239 83 G C 0.084 175.017 174.900 0.055 0.000 0.982 83 G CA -0.158 44.968 45.100 0.043 0.000 0.650 83 G HN 0.120 nan 8.290 nan 0.000 0.527 84 V N 1.658 121.610 119.914 0.065 0.000 2.488 84 V HA 0.532 4.652 4.120 -0.001 0.000 0.277 84 V C 0.899 177.042 176.094 0.082 0.000 1.046 84 V CA -0.519 61.831 62.300 0.083 0.000 0.986 84 V CB 1.505 33.388 31.823 0.099 0.000 0.989 84 V HN 0.492 nan 8.190 nan 0.000 0.475 85 L N 7.380 128.658 121.223 0.093 0.000 2.410 85 L HA 0.351 4.691 4.340 -0.001 0.000 0.273 85 L C -0.178 176.761 176.870 0.115 0.000 1.144 85 L CA 0.760 55.664 54.840 0.107 0.000 0.863 85 L CB 0.914 43.048 42.059 0.124 0.000 1.140 85 L HN 0.436 nan 8.230 nan 0.000 0.463 86 V N 7.391 127.367 119.914 0.103 0.000 2.384 86 V HA 0.517 4.637 4.120 -0.001 0.000 0.287 86 V C 0.236 176.406 176.094 0.127 0.000 1.020 86 V CA -0.366 61.995 62.300 0.102 0.000 0.850 86 V CB 1.382 33.243 31.823 0.062 0.000 0.987 86 V HN 0.864 nan 8.190 nan 0.000 0.436 87 M N 3.473 123.174 119.600 0.169 0.000 2.690 87 M HA 0.644 5.124 4.480 -0.001 0.000 0.302 87 M C -0.223 176.218 176.300 0.235 0.000 1.234 87 M CA -0.484 54.954 55.300 0.231 0.000 0.853 87 M CB 2.973 35.754 32.600 0.301 0.000 1.748 87 M HN 0.725 nan 8.290 nan 0.000 0.469 88 T N -1.565 113.163 114.554 0.290 0.000 2.932 88 T HA 0.797 5.147 4.350 -0.001 0.000 0.289 88 T C -1.373 173.667 174.700 0.567 0.000 1.039 88 T CA -0.764 61.521 62.100 0.308 0.000 1.024 88 T CB 1.619 70.536 68.868 0.082 0.000 1.090 88 T HN 0.790 nan 8.240 nan 0.000 0.496 89 W N 1.627 123.105 121.300 0.298 0.000 3.033 89 W HA 0.564 5.224 4.660 -0.001 0.000 0.336 89 W C 0.001 176.788 176.519 0.446 0.000 1.173 89 W CA -0.669 56.902 57.345 0.378 0.000 1.185 89 W CB 0.476 30.111 29.460 0.292 0.000 1.425 89 W HN 0.821 nan 8.180 nan 0.000 0.536 90 D N 1.247 121.894 120.400 0.411 0.000 4.365 90 D HA -0.263 4.377 4.640 -0.001 0.000 0.198 90 D C -0.519 175.950 176.300 0.281 0.000 0.997 90 D CA 2.866 56.996 54.000 0.217 0.000 2.182 90 D CB -1.404 39.223 40.800 -0.287 0.000 1.147 90 D HN 0.491 nan 8.370 nan 0.000 0.409 91 S N 0.391 116.099 115.700 0.014 0.000 2.498 91 S HA 0.508 4.978 4.470 -0.001 0.000 0.317 91 S C -0.940 173.497 174.600 -0.272 0.000 1.090 91 S CA -0.327 57.815 58.200 -0.097 0.000 1.089 91 S CB 1.440 64.555 63.200 -0.142 0.000 0.997 91 S HN 0.365 nan 8.310 nan 0.000 0.470 92 D N 2.018 122.103 120.400 -0.524 0.000 2.411 92 D HA 0.486 5.126 4.640 -0.001 0.000 0.251 92 D C 0.272 176.375 176.300 -0.329 0.000 1.201 92 D CA -0.247 53.331 54.000 -0.703 0.000 0.996 92 D CB 1.399 41.618 40.800 -0.969 0.000 1.101 92 D HN 0.415 nan 8.370 nan 0.000 0.504 93 V N -1.203 118.543 119.914 -0.281 0.000 3.234 93 V HA 0.542 4.662 4.120 -0.001 0.000 0.317 93 V C 0.048 175.989 176.094 -0.256 0.000 1.147 93 V CA -1.100 61.077 62.300 -0.205 0.000 1.037 93 V CB 0.778 32.505 31.823 -0.160 0.000 1.148 93 V HN 0.536 nan 8.190 nan 0.000 0.455 94 N N 1.797 120.348 118.700 -0.249 0.000 2.356 94 N HA 0.120 4.860 4.740 -0.001 0.000 0.252 94 N C -1.958 173.272 175.510 -0.467 0.000 1.241 94 N CA -0.462 52.368 53.050 -0.366 0.000 0.861 94 N CB 0.673 38.992 38.487 -0.280 0.000 1.075 94 N HN 0.591 nan 8.380 nan 0.000 0.461 95 P HA -0.168 nan 4.420 nan 0.000 0.220 95 P C 0.460 177.480 177.300 -0.467 0.000 1.148 95 P CA 1.147 63.916 63.100 -0.553 0.000 0.803 95 P CB 0.080 31.443 31.700 -0.561 0.000 0.782 96 D N -1.536 118.422 120.400 -0.736 0.000 2.349 96 D HA -0.038 4.602 4.640 -0.001 0.000 0.224 96 D C 0.495 176.642 176.300 -0.255 0.000 1.029 96 D CA 0.202 53.861 54.000 -0.568 0.000 0.879 96 D CB -1.148 39.190 40.800 -0.770 0.000 0.906 96 D HN 0.152 nan 8.370 nan 0.000 0.528 97 c N 0.542 119.002 118.600 -0.234 0.000 2.855 97 c HA 0.452 5.022 4.570 -0.001 0.000 0.279 97 c C 0.677 174.710 174.090 -0.095 0.000 1.270 97 c CA -0.616 55.628 56.329 -0.143 0.000 1.702 97 c CB -1.454 40.970 42.510 -0.143 0.000 1.949 97 c HN 0.375 nan 8.230 nan 0.000 0.618 98 R N -0.191 120.252 120.500 -0.095 0.000 2.781 98 R HA 0.599 4.939 4.340 -0.001 0.000 0.268 98 R C 0.328 176.584 176.300 -0.074 0.000 1.047 98 R CA 0.204 56.275 56.100 -0.049 0.000 0.925 98 R CB 0.081 30.368 30.300 -0.022 0.000 1.246 98 R HN -0.038 nan 8.270 nan 0.000 0.456 99 S N -1.471 114.170 115.700 -0.098 0.000 2.431 99 S HA 0.311 4.780 4.470 -0.001 0.000 0.210 99 S C -0.024 174.266 174.600 -0.517 0.000 1.013 99 S CA 0.172 58.154 58.200 -0.362 0.000 0.920 99 S CB -0.465 62.483 63.200 -0.420 0.000 0.882 99 S HN 0.468 nan 8.310 nan 0.000 0.567 100 Y N 0.614 121.008 120.300 0.157 0.000 2.468 100 Y HA 0.661 5.210 4.550 -0.001 0.000 0.342 100 Y C -0.875 175.191 175.900 0.278 0.000 1.021 100 Y CA -1.420 56.798 58.100 0.196 0.000 1.079 100 Y CB 0.996 39.557 38.460 0.168 0.000 1.226 100 Y HN 0.373 nan 8.280 nan 0.000 0.460 101 Y N 4.029 124.497 120.300 0.280 0.000 2.328 101 Y HA 0.497 5.046 4.550 -0.001 0.000 0.333 101 Y C -1.199 174.842 175.900 0.234 0.000 0.958 101 Y CA -2.532 55.708 58.100 0.233 0.000 1.167 101 Y CB 0.651 39.229 38.460 0.197 0.000 1.151 101 Y HN 0.460 nan 8.280 nan 0.000 0.470 102 I N 6.684 127.438 120.570 0.307 0.000 2.308 102 I HA 0.124 4.294 4.170 -0.001 0.000 0.293 102 I C -0.101 175.930 176.117 -0.142 0.000 1.078 102 I CA -0.104 61.264 61.300 0.113 0.000 1.292 102 I CB -0.293 37.874 38.000 0.278 0.000 1.423 102 I HN 0.565 nan 8.210 nan 0.000 0.493 103 N N 6.240 124.690 118.700 -0.417 0.000 2.399 103 N HA 0.159 4.899 4.740 -0.001 0.000 0.280 103 N C 1.027 176.283 175.510 -0.424 0.000 1.008 103 N CA -0.515 52.124 53.050 -0.685 0.000 0.894 103 N CB 1.558 39.433 38.487 -1.020 0.000 1.273 103 N HN 0.424 nan 8.380 nan 0.000 0.486 104 Q N 1.915 121.407 119.800 -0.513 0.000 2.291 104 Q HA 0.107 4.447 4.340 -0.001 0.000 0.206 104 Q C 0.170 175.821 176.000 -0.582 0.000 0.976 104 Q CA 0.880 56.213 55.803 -0.782 0.000 0.875 104 Q CB 0.089 27.673 28.738 -1.923 0.000 0.927 104 Q HN 0.581 nan 8.270 nan 0.000 0.450 105 G N 0.487 109.037 108.800 -0.418 0.000 2.355 105 G HA2 0.263 4.222 3.960 -0.001 0.000 0.296 105 G HA3 0.263 4.222 3.960 -0.001 0.000 0.296 105 G C -1.005 173.810 174.900 -0.141 0.000 1.507 105 G CA -0.331 44.597 45.100 -0.287 0.000 0.823 105 G HN 0.198 nan 8.290 nan 0.000 0.569 106 T N -0.640 113.862 114.554 -0.088 0.000 2.868 106 T HA 0.510 4.860 4.350 -0.001 0.000 0.292 106 T C -1.405 173.321 174.700 0.045 0.000 1.028 106 T CA -0.978 61.117 62.100 -0.009 0.000 1.059 106 T CB 1.885 70.742 68.868 -0.018 0.000 0.991 106 T HN 0.119 nan 8.240 nan 0.000 0.531 107 P HA -0.073 nan 4.420 nan 0.000 0.215 107 P C 1.272 178.647 177.300 0.125 0.000 1.153 107 P CA 1.025 64.265 63.100 0.234 0.000 0.853 107 P CB 0.055 31.858 31.700 0.172 0.000 0.788 108 E N -0.592 119.644 120.200 0.060 0.000 2.110 108 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 108 E C 2.141 178.753 176.600 0.020 0.000 0.988 108 E CA 1.207 57.629 56.400 0.037 0.000 0.804 108 E CB -0.791 28.919 29.700 0.016 0.000 0.745 108 E HN 0.395 nan 8.360 nan 0.000 0.458 109 Q N -0.187 119.607 119.800 -0.010 0.000 2.016 109 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 109 Q C 2.244 178.218 176.000 -0.044 0.000 0.978 109 Q CA 1.056 56.837 55.803 -0.037 0.000 0.833 109 Q CB -0.092 28.602 28.738 -0.074 0.000 0.895 109 Q HN 0.274 nan 8.270 nan 0.000 0.427 110 L N -0.486 120.669 121.223 -0.114 0.000 2.095 110 L HA -0.032 4.308 4.340 -0.001 0.000 0.204 110 L C 2.394 179.300 176.870 0.059 0.000 1.080 110 L CA 0.900 55.645 54.840 -0.159 0.000 0.759 110 L CB -0.675 40.916 42.059 -0.780 0.000 0.914 110 L HN 0.334 nan 8.230 nan 0.000 0.439 111 G N -0.124 108.729 108.800 0.088 0.000 2.440 111 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 111 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 111 G C 1.584 176.555 174.900 0.119 0.000 1.154 111 G CA 0.798 45.993 45.100 0.159 0.000 0.767 111 G HN 0.479 nan 8.290 nan 0.000 0.552 112 G N 0.674 109.523 108.800 0.082 0.000 2.418 112 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.217 112 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.217 112 G C 1.742 176.687 174.900 0.074 0.000 1.158 112 G CA 0.985 46.126 45.100 0.068 0.000 0.771 112 G HN 0.389 nan 8.290 nan 0.000 0.545 113 L N 0.585 121.856 121.223 0.080 0.000 2.042 113 L HA 0.036 4.375 4.340 -0.001 0.000 0.210 113 L C 2.770 179.695 176.870 0.091 0.000 1.076 113 L CA 1.362 56.261 54.840 0.098 0.000 0.749 113 L CB -0.494 41.651 42.059 0.144 0.000 0.893 113 L HN 0.221 nan 8.230 nan 0.000 0.432 114 L N -1.794 119.464 121.223 0.059 0.000 2.013 114 L HA -0.267 4.072 4.340 -0.001 0.000 0.212 114 L C 2.412 179.292 176.870 0.017 0.000 1.073 114 L CA 1.463 56.268 54.840 -0.058 0.000 0.753 114 L CB -0.782 41.195 42.059 -0.135 0.000 0.890 114 L HN 0.136 nan 8.230 nan 0.000 0.432 115 V N -0.440 119.530 119.914 0.093 0.000 2.307 115 V HA -0.274 3.846 4.120 -0.001 0.000 0.245 115 V C 2.119 178.303 176.094 0.150 0.000 1.045 115 V CA 1.882 64.277 62.300 0.157 0.000 1.024 115 V CB -0.567 31.361 31.823 0.174 0.000 0.651 115 V HN 0.421 nan 8.190 nan 0.000 0.449 116 D N -0.236 120.231 120.400 0.113 0.000 2.117 116 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 116 D C 2.211 178.562 176.300 0.085 0.000 0.987 116 D CA 1.440 55.500 54.000 0.100 0.000 0.829 116 D CB -0.255 40.586 40.800 0.067 0.000 0.961 116 D HN 0.354 nan 8.370 nan 0.000 0.460 117 M N 0.378 120.016 119.600 0.064 0.000 2.086 117 M HA -0.124 4.356 4.480 -0.001 0.000 0.261 117 M C 2.347 178.669 176.300 0.037 0.000 1.067 117 M CA 1.360 56.686 55.300 0.043 0.000 1.116 117 M CB -0.232 32.389 32.600 0.035 0.000 1.348 117 M HN -0.018 nan 8.290 nan 0.000 0.407 118 A N 0.457 123.301 122.820 0.039 0.000 1.902 118 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 118 A C 2.364 179.987 177.584 0.065 0.000 1.181 118 A CA 1.973 54.014 52.037 0.006 0.000 0.623 118 A CB -0.957 18.039 19.000 -0.007 0.000 0.818 118 A HN 0.508 nan 8.150 nan 0.000 0.443 119 A N -0.459 122.481 122.820 0.200 0.000 1.933 119 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 119 A C 1.917 179.581 177.584 0.134 0.000 1.175 119 A CA 2.109 54.290 52.037 0.240 0.000 0.628 119 A CB -0.469 18.656 19.000 0.209 0.000 0.814 119 A HN 0.532 nan 8.150 nan 0.000 0.444 120 E N -0.134 120.118 120.200 0.088 0.000 2.160 120 E HA -0.076 4.274 4.350 -0.001 0.000 0.195 120 E C 1.799 178.421 176.600 0.036 0.000 0.991 120 E CA 1.545 57.979 56.400 0.057 0.000 0.810 120 E CB -0.480 29.244 29.700 0.041 0.000 0.742 120 E HN 0.462 nan 8.360 nan 0.000 0.466 121 G N -1.025 107.784 108.800 0.016 0.000 2.576 121 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.210 121 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.210 121 G C 1.603 176.483 174.900 -0.035 0.000 1.143 121 G CA 0.406 45.499 45.100 -0.012 0.000 0.819 121 G HN 0.193 nan 8.290 nan 0.000 0.534 122 V N 0.743 120.623 119.914 -0.057 0.000 2.237 122 V HA -0.059 4.060 4.120 -0.001 0.000 0.245 122 V C 1.361 177.447 176.094 -0.014 0.000 1.046 122 V CA 1.825 64.063 62.300 -0.104 0.000 1.007 122 V CB -0.699 30.982 31.823 -0.236 0.000 0.638 122 V HN 0.556 nan 8.190 nan 0.000 0.445 123 K N 0.778 121.215 120.400 0.062 0.000 3.419 123 K HA -0.234 4.085 4.320 -0.001 0.000 0.272 123 K C -0.158 176.487 176.600 0.075 0.000 0.973 123 K CA 0.870 57.202 56.287 0.075 0.000 0.749 123 K CB -1.234 31.291 32.500 0.042 0.000 1.403 123 K HN 0.847 nan 8.250 nan 0.000 0.456 124 K N -1.884 118.592 120.400 0.128 0.000 2.639 124 K HA 0.207 4.527 4.320 -0.001 0.000 0.279 124 K C -0.216 176.527 176.600 0.238 0.000 0.976 124 K CA -1.061 55.301 56.287 0.125 0.000 0.861 124 K CB 1.201 33.733 32.500 0.054 0.000 1.436 124 K HN -0.176 nan 8.250 nan 0.000 0.400 125 E N 1.274 121.595 120.200 0.201 0.000 2.112 125 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 125 E C -0.291 176.494 176.600 0.309 0.000 0.979 125 E CA 1.105 57.655 56.400 0.249 0.000 0.814 125 E CB 0.181 29.967 29.700 0.144 0.000 0.762 125 E HN 0.434 nan 8.360 nan 0.000 0.460 126 K N 0.532 121.047 120.400 0.192 0.000 2.293 126 K HA 0.494 4.813 4.320 -0.001 0.000 0.267 126 K C -1.299 175.333 176.600 0.053 0.000 1.010 126 K CA -0.258 56.121 56.287 0.153 0.000 0.875 126 K CB 1.263 33.816 32.500 0.089 0.000 1.106 126 K HN -0.023 nan 8.250 nan 0.000 0.450 127 A N 3.913 126.723 122.820 -0.017 0.000 2.572 127 A HA 0.507 4.827 4.320 -0.001 0.000 0.295 127 A C -1.479 175.968 177.584 -0.227 0.000 1.072 127 A CA -0.967 50.923 52.037 -0.246 0.000 0.691 127 A CB 1.300 19.916 19.000 -0.639 0.000 1.291 127 A HN 0.665 nan 8.150 nan 0.000 0.404 128 K N 0.916 121.179 120.400 -0.229 0.000 2.213 128 K HA 0.623 4.943 4.320 -0.001 0.000 0.270 128 K C -1.237 175.196 176.600 -0.279 0.000 1.002 128 K CA -0.491 55.678 56.287 -0.197 0.000 0.868 128 K CB 1.927 34.342 32.500 -0.140 0.000 1.093 128 K HN 0.391 nan 8.250 nan 0.000 0.454 129 V N 1.690 121.458 119.914 -0.243 0.000 2.656 129 V HA 0.593 4.712 4.120 -0.001 0.000 0.307 129 V C -0.657 175.331 176.094 -0.177 0.000 1.051 129 V CA -1.002 61.148 62.300 -0.251 0.000 0.893 129 V CB 1.787 33.480 31.823 -0.217 0.000 0.999 129 V HN 0.895 nan 8.190 nan 0.000 0.426 130 A N 3.679 126.376 122.820 -0.204 0.000 2.342 130 A HA 0.892 5.212 4.320 -0.001 0.000 0.323 130 A C -1.144 176.395 177.584 -0.075 0.000 1.125 130 A CA -0.360 51.596 52.037 -0.135 0.000 0.785 130 A CB 0.750 19.626 19.000 -0.206 0.000 1.221 130 A HN 0.584 nan 8.150 nan 0.000 0.463 131 F N 1.392 121.325 119.950 -0.028 0.000 2.385 131 F HA 0.635 5.162 4.527 -0.001 0.000 0.336 131 F C -0.303 175.565 175.800 0.114 0.000 1.100 131 F CA -0.084 57.965 58.000 0.082 0.000 1.116 131 F CB 1.617 40.709 39.000 0.153 0.000 1.166 131 F HN 0.467 nan 8.300 nan 0.000 0.511 132 F N 6.185 126.206 119.950 0.119 0.000 2.915 132 F HA 0.412 4.939 4.527 -0.001 0.000 0.350 132 F C -1.747 174.122 175.800 0.116 0.000 1.248 132 F CA -1.372 56.599 58.000 -0.048 0.000 1.084 132 F CB 0.230 39.176 39.000 -0.089 0.000 1.391 132 F HN 0.457 nan 8.300 nan 0.000 0.548 133 Y N 1.704 121.903 120.300 -0.168 0.000 3.141 133 Y HA 0.583 5.133 4.550 -0.001 0.000 0.290 133 Y C 0.977 176.799 175.900 -0.129 0.000 1.817 133 Y CA -0.260 57.707 58.100 -0.222 0.000 1.067 133 Y CB -0.312 38.139 38.460 -0.014 0.000 1.645 133 Y HN 0.164 nan 8.280 nan 0.000 0.470 134 S N 0.809 116.581 115.700 0.119 0.000 2.325 134 S HA 0.245 4.714 4.470 -0.001 0.000 0.214 134 S C 0.587 175.089 174.600 -0.163 0.000 1.031 134 S CA 0.856 59.044 58.200 -0.019 0.000 0.972 134 S CB -0.867 62.373 63.200 0.067 0.000 0.908 134 S HN 1.253 nan 8.310 nan 0.000 0.453 135 S N 0.250 115.907 115.700 -0.071 0.000 2.570 135 S HA 0.542 5.011 4.470 -0.001 0.000 0.270 135 S C -3.002 171.321 174.600 -0.462 0.000 1.149 135 S CA -1.122 56.834 58.200 -0.407 0.000 0.837 135 S CB 1.614 64.741 63.200 -0.122 0.000 1.124 135 S HN 0.118 nan 8.310 nan 0.000 0.465 136 P HA 0.116 nan 4.420 nan 0.000 0.245 136 P C 0.958 178.185 177.300 -0.122 0.000 1.212 136 P CA 0.773 63.617 63.100 -0.426 0.000 0.774 136 P CB -0.285 31.113 31.700 -0.503 0.000 0.999 137 T N -4.959 109.530 114.554 -0.108 0.000 2.959 137 T HA 0.140 4.490 4.350 -0.001 0.000 0.254 137 T C 0.677 175.350 174.700 -0.044 0.000 1.003 137 T CA -0.164 61.901 62.100 -0.058 0.000 0.950 137 T CB -0.620 68.212 68.868 -0.060 0.000 1.090 137 T HN -0.114 nan 8.240 nan 0.000 0.503 138 V N 3.203 123.097 119.914 -0.033 0.000 2.763 138 V HA 0.128 4.248 4.120 -0.001 0.000 0.306 138 V C 1.553 177.586 176.094 -0.100 0.000 1.059 138 V CA 0.877 63.144 62.300 -0.054 0.000 1.138 138 V CB 0.915 32.719 31.823 -0.032 0.000 0.940 138 V HN 0.582 nan 8.190 nan 0.000 0.489 139 T N 4.493 118.964 114.554 -0.138 0.000 2.668 139 T HA -0.136 4.214 4.350 -0.001 0.000 0.262 139 T C 1.476 176.004 174.700 -0.286 0.000 1.045 139 T CA 1.678 63.679 62.100 -0.165 0.000 1.152 139 T CB -0.353 68.422 68.868 -0.156 0.000 0.864 139 T HN 1.006 nan 8.240 nan 0.000 0.419 140 D N 1.784 121.935 120.400 -0.416 0.000 2.084 140 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 140 D C 2.079 177.557 176.300 -1.370 0.000 0.985 140 D CA 1.298 54.787 54.000 -0.852 0.000 0.826 140 D CB -0.837 39.474 40.800 -0.815 0.000 0.978 140 D HN 0.389 nan 8.370 nan 0.000 0.456 141 Q N -0.121 119.118 119.800 -0.935 0.000 2.170 141 Q HA -0.038 4.301 4.340 -0.001 0.000 0.203 141 Q C 2.041 177.730 176.000 -0.519 0.000 0.976 141 Q CA 0.918 56.302 55.803 -0.698 0.000 0.858 141 Q CB -0.112 28.458 28.738 -0.280 0.000 0.907 141 Q HN 0.389 nan 8.270 nan 0.000 0.433 142 N N 0.237 118.760 118.700 -0.295 0.000 2.270 142 N HA -0.069 4.671 4.740 -0.001 0.000 0.181 142 N C 1.660 177.092 175.510 -0.129 0.000 1.016 142 N CA 1.049 54.030 53.050 -0.115 0.000 0.870 142 N CB 0.009 38.508 38.487 0.019 0.000 0.979 142 N HN 0.193 nan 8.380 nan 0.000 0.431 143 A N 1.200 123.895 122.820 -0.209 0.000 1.898 143 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 143 A C 1.823 179.441 177.584 0.058 0.000 1.181 143 A CA 0.905 52.882 52.037 -0.100 0.000 0.620 143 A CB -0.758 18.163 19.000 -0.131 0.000 0.819 143 A HN 0.321 nan 8.150 nan 0.000 0.442 144 W N -0.365 120.928 121.300 -0.011 0.000 2.381 144 W HA 0.030 4.690 4.660 -0.001 0.000 0.301 144 W C 2.758 179.272 176.519 -0.009 0.000 1.205 144 W CA 0.589 57.949 57.345 0.024 0.000 1.285 144 W CB -1.440 28.082 29.460 0.103 0.000 1.133 144 W HN 0.432 nan 8.180 nan 0.000 0.521 145 A N 0.540 123.414 122.820 0.090 0.000 1.898 145 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 145 A C 1.957 179.484 177.584 -0.095 0.000 1.181 145 A CA 1.605 53.623 52.037 -0.031 0.000 0.620 145 A CB -0.545 18.292 19.000 -0.271 0.000 0.819 145 A HN 0.123 nan 8.150 nan 0.000 0.442 146 E N 0.075 120.247 120.200 -0.047 0.000 2.106 146 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 146 E C 2.298 178.899 176.600 0.002 0.000 0.984 146 E CA 1.144 57.519 56.400 -0.042 0.000 0.806 146 E CB -0.614 29.076 29.700 -0.018 0.000 0.750 146 E HN 0.579 nan 8.360 nan 0.000 0.458 147 A N 1.582 124.436 122.820 0.056 0.000 1.902 147 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 147 A C 2.422 180.060 177.584 0.089 0.000 1.181 147 A CA 1.979 54.062 52.037 0.077 0.000 0.623 147 A CB -0.522 18.550 19.000 0.121 0.000 0.818 147 A HN 0.264 nan 8.150 nan 0.000 0.443 148 A N -0.307 122.594 122.820 0.134 0.000 1.930 148 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 148 A C 2.100 179.792 177.584 0.181 0.000 1.175 148 A CA 1.720 53.881 52.037 0.207 0.000 0.627 148 A CB -0.369 18.857 19.000 0.376 0.000 0.815 148 A HN 0.537 nan 8.150 nan 0.000 0.443 149 K N -0.261 120.160 120.400 0.034 0.000 2.057 149 K HA -0.013 4.307 4.320 -0.001 0.000 0.206 149 K C 2.291 178.908 176.600 0.027 0.000 1.050 149 K CA 1.035 57.312 56.287 -0.017 0.000 0.935 149 K CB -0.288 32.101 32.500 -0.185 0.000 0.715 149 K HN 0.429 nan 8.250 nan 0.000 0.439 150 A N 1.881 124.710 122.820 0.016 0.000 1.902 150 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 150 A C 2.051 179.641 177.584 0.011 0.000 1.181 150 A CA 1.640 53.683 52.037 0.011 0.000 0.623 150 A CB -0.363 18.641 19.000 0.007 0.000 0.818 150 A HN 0.227 nan 8.150 nan 0.000 0.443 151 K N -0.314 120.102 120.400 0.028 0.000 2.097 151 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 151 K C 1.802 178.395 176.600 -0.012 0.000 1.049 151 K CA 1.493 57.783 56.287 0.006 0.000 0.933 151 K CB -0.284 32.237 32.500 0.036 0.000 0.717 151 K HN 0.508 nan 8.250 nan 0.000 0.442 152 I N 0.923 121.528 120.570 0.059 0.000 2.202 152 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 152 I C 2.477 178.597 176.117 0.005 0.000 1.091 152 I CA 1.087 62.423 61.300 0.061 0.000 1.368 152 I CB -0.370 37.772 38.000 0.236 0.000 1.058 152 I HN 0.245 nan 8.210 nan 0.000 0.410 153 A N 0.701 123.539 122.820 0.030 0.000 1.948 153 A HA -0.290 4.029 4.320 -0.001 0.000 0.220 153 A C 2.365 179.928 177.584 -0.034 0.000 1.177 153 A CA 2.194 54.239 52.037 0.012 0.000 0.636 153 A CB -0.517 18.493 19.000 0.015 0.000 0.815 153 A HN 0.424 nan 8.150 nan 0.000 0.449 154 K N -0.587 119.777 120.400 -0.060 0.000 2.044 154 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 154 K C 1.624 178.129 176.600 -0.159 0.000 1.045 154 K CA 1.461 57.695 56.287 -0.088 0.000 0.951 154 K CB -0.097 32.358 32.500 -0.075 0.000 0.738 154 K HN 0.522 nan 8.250 nan 0.000 0.443 155 E N -1.075 118.968 120.200 -0.261 0.000 2.452 155 E HA 0.028 4.377 4.350 -0.001 0.000 0.197 155 E C -0.185 175.973 176.600 -0.735 0.000 1.022 155 E CA 0.115 56.239 56.400 -0.461 0.000 0.890 155 E CB 0.605 29.990 29.700 -0.525 0.000 0.918 155 E HN 0.310 nan 8.360 nan 0.000 0.496 156 H N -0.221 118.612 119.070 -0.395 0.000 2.439 156 H HA 0.171 4.726 4.556 -0.001 0.000 0.230 156 H C -2.076 173.055 175.328 -0.328 0.000 1.420 156 H CA -1.820 53.846 56.048 -0.637 0.000 1.305 156 H CB 0.750 29.553 29.762 -1.598 0.000 1.667 156 H HN 0.084 nan 8.280 nan 0.000 0.515 157 P HA -0.080 nan 4.420 nan 0.000 0.222 157 P C 1.774 179.123 177.300 0.080 0.000 1.147 157 P CA 0.996 64.097 63.100 0.002 0.000 0.790 157 P CB 0.181 31.872 31.700 -0.014 0.000 0.780 158 G N -2.517 106.356 108.800 0.123 0.000 2.813 158 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.209 158 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.209 158 G C -0.251 174.859 174.900 0.350 0.000 1.150 158 G CA -0.242 44.979 45.100 0.202 0.000 0.785 158 G HN 0.121 nan 8.290 nan 0.000 0.535 159 W N 1.085 122.421 121.300 0.061 0.000 2.238 159 W HA 0.498 5.158 4.660 -0.001 0.000 0.321 159 W C 0.350 176.889 176.519 0.032 0.000 1.293 159 W CA -1.598 55.768 57.345 0.036 0.000 1.204 159 W CB 0.545 30.030 29.460 0.041 0.000 1.167 159 W HN -0.025 nan 8.180 nan 0.000 0.553 160 E N 3.530 123.841 120.200 0.186 0.000 2.155 160 E HA 0.226 4.576 4.350 -0.001 0.000 0.264 160 E C -0.741 175.897 176.600 0.063 0.000 0.886 160 E CA -0.620 55.843 56.400 0.105 0.000 0.752 160 E CB 0.813 30.543 29.700 0.050 0.000 1.133 160 E HN 0.149 nan 8.360 nan 0.000 0.414 161 I N 6.909 127.537 120.570 0.097 0.000 2.389 161 I HA -0.040 4.129 4.170 -0.001 0.000 0.295 161 I C 1.536 177.646 176.117 -0.013 0.000 1.117 161 I CA 0.224 61.573 61.300 0.082 0.000 1.317 161 I CB 0.400 38.486 38.000 0.144 0.000 1.431 161 I HN 0.523 nan 8.210 nan 0.000 0.521 162 V N 3.312 123.145 119.914 -0.135 0.000 2.788 162 V HA 0.104 4.223 4.120 -0.001 0.000 0.251 162 V C 0.841 176.804 176.094 -0.218 0.000 1.068 162 V CA 1.073 63.227 62.300 -0.244 0.000 1.090 162 V CB 0.167 31.646 31.823 -0.572 0.000 0.710 162 V HN 0.781 nan 8.190 nan 0.000 0.467 163 T N -0.815 113.626 114.554 -0.187 0.000 2.830 163 T HA 0.488 4.838 4.350 -0.001 0.000 0.322 163 T C -1.104 173.577 174.700 -0.033 0.000 1.501 163 T CA 0.065 62.115 62.100 -0.084 0.000 1.036 163 T CB 1.972 70.801 68.868 -0.065 0.000 1.379 163 T HN 0.370 nan 8.240 nan 0.000 0.493 164 T N 4.018 118.541 114.554 -0.051 0.000 2.815 164 T HA 0.603 4.953 4.350 -0.001 0.000 0.289 164 T C -0.776 173.686 174.700 -0.396 0.000 1.000 164 T CA -0.631 61.389 62.100 -0.133 0.000 0.958 164 T CB 1.390 70.201 68.868 -0.095 0.000 0.944 164 T HN 0.543 nan 8.240 nan 0.000 0.442 165 Q N 1.714 121.216 119.800 -0.497 0.000 2.458 165 Q HA 0.605 4.944 4.340 -0.001 0.000 0.282 165 Q C -1.525 174.062 176.000 -0.688 0.000 1.106 165 Q CA -1.033 54.456 55.803 -0.523 0.000 0.814 165 Q CB 2.578 31.177 28.738 -0.231 0.000 1.425 165 Q HN 0.608 nan 8.270 nan 0.000 0.437 166 Y N -1.592 118.666 120.300 -0.069 0.000 2.477 166 Y HA 0.513 5.062 4.550 -0.001 0.000 0.347 166 Y C 0.685 176.441 175.900 -0.241 0.000 0.981 166 Y CA -0.740 57.147 58.100 -0.354 0.000 1.033 166 Y CB 2.184 40.157 38.460 -0.812 0.000 1.245 166 Y HN 0.834 nan 8.280 nan 0.000 0.455 167 G N -0.062 108.669 108.800 -0.116 0.000 3.274 167 G HA2 0.107 4.067 3.960 -0.001 0.000 0.250 167 G HA3 0.107 4.067 3.960 -0.001 0.000 0.250 167 G C -0.709 174.258 174.900 0.111 0.000 1.024 167 G CA -0.325 44.839 45.100 0.106 0.000 0.840 167 G HN 0.754 nan 8.290 nan 0.000 0.522 168 Y N 0.665 121.032 120.300 0.111 0.000 3.491 168 Y HA -0.278 4.272 4.550 -0.001 0.000 0.215 168 Y C 1.068 177.005 175.900 0.062 0.000 1.219 168 Y CA 0.364 58.505 58.100 0.069 0.000 1.485 168 Y CB -2.726 35.767 38.460 0.055 0.000 1.450 168 Y HN 0.468 nan 8.280 nan 0.000 0.603 169 N N -0.900 117.877 118.700 0.128 0.000 2.714 169 N HA -0.242 4.497 4.740 -0.001 0.000 0.250 169 N C -0.432 175.160 175.510 0.136 0.000 1.117 169 N CA 1.498 54.625 53.050 0.129 0.000 0.719 169 N CB -0.627 37.948 38.487 0.147 0.000 1.081 169 N HN 0.774 nan 8.380 nan 0.000 0.557 170 D N -1.093 119.393 120.400 0.143 0.000 2.502 170 D HA 0.643 5.282 4.640 -0.001 0.000 0.249 170 D C 0.846 177.219 176.300 0.121 0.000 1.092 170 D CA 0.005 54.086 54.000 0.134 0.000 0.839 170 D CB 1.353 42.242 40.800 0.149 0.000 1.264 170 D HN 0.100 nan 8.370 nan 0.000 0.511 171 A N 3.304 126.186 122.820 0.103 0.000 1.865 171 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 171 A C 1.833 179.476 177.584 0.098 0.000 1.191 171 A CA 1.589 53.682 52.037 0.094 0.000 0.623 171 A CB -0.614 18.437 19.000 0.085 0.000 0.826 171 A HN 0.770 nan 8.150 nan 0.000 0.444 172 Q N -0.399 119.456 119.800 0.092 0.000 2.030 172 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 172 Q C 2.177 178.238 176.000 0.103 0.000 0.986 172 Q CA 1.964 57.817 55.803 0.084 0.000 0.843 172 Q CB -0.259 28.521 28.738 0.070 0.000 0.904 172 Q HN 0.657 nan 8.270 nan 0.000 0.420 173 K N 0.155 120.632 120.400 0.128 0.000 2.097 173 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 173 K C 2.340 179.061 176.600 0.202 0.000 1.049 173 K CA 1.401 57.789 56.287 0.167 0.000 0.933 173 K CB -0.048 32.589 32.500 0.229 0.000 0.717 173 K HN 0.010 nan 8.250 nan 0.000 0.442 174 S N 1.238 117.069 115.700 0.219 0.000 2.368 174 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 174 S C 1.805 176.578 174.600 0.288 0.000 1.029 174 S CA 0.850 59.251 58.200 0.335 0.000 0.988 174 S CB -0.204 63.117 63.200 0.201 0.000 0.838 174 S HN 0.166 nan 8.310 nan 0.000 0.462 175 L N 2.019 123.337 121.223 0.159 0.000 2.017 175 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 175 L C 2.269 179.171 176.870 0.053 0.000 1.073 175 L CA 1.808 56.705 54.840 0.096 0.000 0.745 175 L CB -0.779 41.323 42.059 0.072 0.000 0.894 175 L HN 0.119 nan 8.230 nan 0.000 0.432 176 Q N -0.785 119.050 119.800 0.058 0.000 2.084 176 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 176 Q C 2.226 178.218 176.000 -0.013 0.000 0.978 176 Q CA 2.173 57.992 55.803 0.026 0.000 0.844 176 Q CB -0.959 27.804 28.738 0.042 0.000 0.898 176 Q HN 0.535 nan 8.270 nan 0.000 0.426 177 T N 1.178 115.728 114.554 -0.006 0.000 2.777 177 T HA -0.073 4.277 4.350 -0.001 0.000 0.266 177 T C 1.823 176.315 174.700 -0.346 0.000 1.040 177 T CA 1.347 63.367 62.100 -0.133 0.000 1.141 177 T CB -0.262 68.560 68.868 -0.077 0.000 0.868 177 T HN 0.416 nan 8.240 nan 0.000 0.444 178 A N 1.767 124.377 122.820 -0.349 0.000 1.883 178 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 178 A C 2.200 179.668 177.584 -0.193 0.000 1.186 178 A CA 1.794 53.617 52.037 -0.356 0.000 0.624 178 A CB -0.590 18.360 19.000 -0.083 0.000 0.822 178 A HN 0.574 nan 8.150 nan 0.000 0.444 179 E N -0.692 119.443 120.200 -0.108 0.000 2.110 179 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 179 E C 2.306 178.856 176.600 -0.083 0.000 0.988 179 E CA 1.162 57.518 56.400 -0.073 0.000 0.804 179 E CB -0.207 29.468 29.700 -0.040 0.000 0.745 179 E HN 0.611 nan 8.360 nan 0.000 0.458 180 S N 0.753 116.395 115.700 -0.096 0.000 2.368 180 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 180 S C 2.040 176.583 174.600 -0.095 0.000 1.030 180 S CA 0.741 58.886 58.200 -0.092 0.000 0.999 180 S CB -0.208 62.943 63.200 -0.081 0.000 0.844 180 S HN 0.172 nan 8.310 nan 0.000 0.459 181 I N 1.274 121.774 120.570 -0.116 0.000 2.118 181 I HA -0.236 3.933 4.170 -0.001 0.000 0.241 181 I C 2.302 178.449 176.117 0.049 0.000 1.070 181 I CA 1.436 62.722 61.300 -0.023 0.000 1.327 181 I CB -0.442 37.454 38.000 -0.173 0.000 1.034 181 I HN 0.331 nan 8.210 nan 0.000 0.405 182 L N -0.131 121.071 121.223 -0.035 0.000 2.046 182 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 182 L C 2.676 179.530 176.870 -0.028 0.000 1.077 182 L CA 1.472 56.301 54.840 -0.018 0.000 0.747 182 L CB -0.626 41.407 42.059 -0.043 0.000 0.896 182 L HN 0.311 nan 8.230 nan 0.000 0.432 183 Q N -0.791 118.973 119.800 -0.060 0.000 2.124 183 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 183 Q C 2.132 178.052 176.000 -0.134 0.000 0.977 183 Q CA 1.890 57.645 55.803 -0.079 0.000 0.850 183 Q CB -0.194 28.500 28.738 -0.075 0.000 0.901 183 Q HN 0.457 nan 8.270 nan 0.000 0.429 184 T N -0.356 114.072 114.554 -0.210 0.000 2.951 184 T HA -0.084 4.265 4.350 -0.001 0.000 0.268 184 T C -0.294 173.997 174.700 -0.683 0.000 1.073 184 T CA 0.942 62.765 62.100 -0.462 0.000 1.134 184 T CB 0.011 68.523 68.868 -0.594 0.000 0.884 184 T HN 0.181 nan 8.240 nan 0.000 0.479 185 Y N 0.376 120.638 120.300 -0.062 0.000 2.749 185 Y HA 0.345 4.895 4.550 -0.001 0.000 0.343 185 Y C -2.184 173.680 175.900 -0.059 0.000 1.015 185 Y CA -2.984 55.081 58.100 -0.059 0.000 1.270 185 Y CB 1.266 39.684 38.460 -0.069 0.000 1.097 185 Y HN 0.024 nan 8.280 nan 0.000 0.571 186 P HA -0.114 nan 4.420 nan 0.000 0.222 186 P C 0.541 177.849 177.300 0.014 0.000 1.147 186 P CA 1.438 64.543 63.100 0.008 0.000 0.790 186 P CB 0.364 32.057 31.700 -0.012 0.000 0.780 187 D N -1.635 118.785 120.400 0.033 0.000 2.501 187 D HA 0.067 4.707 4.640 -0.001 0.000 0.226 187 D C 0.290 176.582 176.300 -0.013 0.000 1.198 187 D CA -0.694 53.310 54.000 0.007 0.000 0.830 187 D CB -0.733 40.071 40.800 0.007 0.000 1.014 187 D HN 0.007 nan 8.370 nan 0.000 0.496 188 L N 1.156 122.378 121.223 -0.003 0.000 2.490 188 L HA 0.094 4.434 4.340 -0.001 0.000 0.274 188 L C 0.729 177.533 176.870 -0.110 0.000 1.201 188 L CA 0.846 55.647 54.840 -0.066 0.000 0.869 188 L CB 0.662 42.691 42.059 -0.050 0.000 1.123 188 L HN -0.088 nan 8.230 nan 0.000 0.484 189 D N 3.425 123.720 120.400 -0.175 0.000 2.423 189 D HA 0.309 4.949 4.640 -0.001 0.000 0.212 189 D C -0.107 176.047 176.300 -0.243 0.000 1.060 189 D CA 0.801 54.678 54.000 -0.204 0.000 0.872 189 D CB 0.687 41.331 40.800 -0.259 0.000 1.012 189 D HN 0.560 nan 8.370 nan 0.000 0.503 190 A N 0.416 123.071 122.820 -0.275 0.000 2.604 190 A HA 0.644 4.964 4.320 -0.001 0.000 0.295 190 A C -1.565 175.866 177.584 -0.256 0.000 1.067 190 A CA -0.563 51.303 52.037 -0.283 0.000 0.683 190 A CB 1.301 20.057 19.000 -0.406 0.000 1.281 190 A HN 0.002 nan 8.150 nan 0.000 0.407 191 I N 1.699 122.139 120.570 -0.216 0.000 2.498 191 I HA 0.439 4.608 4.170 -0.001 0.000 0.290 191 I C -0.956 175.018 176.117 -0.238 0.000 1.032 191 I CA -0.422 60.761 61.300 -0.194 0.000 1.073 191 I CB 1.916 39.857 38.000 -0.099 0.000 1.251 191 I HN 0.506 nan 8.210 nan 0.000 0.426 192 I N 5.709 126.061 120.570 -0.363 0.000 2.355 192 I HA 0.484 4.653 4.170 -0.001 0.000 0.288 192 I C 0.056 175.995 176.117 -0.298 0.000 0.999 192 I CA -0.344 60.684 61.300 -0.454 0.000 1.163 192 I CB 1.687 39.162 38.000 -0.874 0.000 1.316 192 I HN 0.625 nan 8.210 nan 0.000 0.454 193 A N 8.813 131.508 122.820 -0.208 0.000 2.842 193 A HA 0.522 4.841 4.320 -0.001 0.000 0.339 193 A C -2.400 175.084 177.584 -0.167 0.000 1.177 193 A CA -1.242 50.718 52.037 -0.128 0.000 0.797 193 A CB 0.043 18.973 19.000 -0.117 0.000 1.094 193 A HN 0.407 nan 8.150 nan 0.000 0.474 194 P HA 0.192 nan 4.420 nan 0.000 0.225 194 P C -0.986 176.425 177.300 0.186 0.000 1.768 194 P CA 0.688 63.747 63.100 -0.067 0.000 0.943 194 P CB -0.377 31.339 31.700 0.026 0.000 1.936 195 D N -0.664 119.776 120.400 0.068 0.000 2.886 195 D HA 0.421 5.060 4.640 -0.001 0.000 0.216 195 D C 0.989 177.255 176.300 -0.057 0.000 1.256 195 D CA -0.668 53.353 54.000 0.035 0.000 0.844 195 D CB 1.244 42.039 40.800 -0.008 0.000 1.669 195 D HN -0.136 nan 8.370 nan 0.000 0.513 196 A N 3.329 126.105 122.820 -0.073 0.000 2.024 196 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 196 A C 1.622 179.167 177.584 -0.065 0.000 1.164 196 A CA 1.353 53.336 52.037 -0.090 0.000 0.643 196 A CB -0.369 18.569 19.000 -0.104 0.000 0.806 196 A HN 0.676 nan 8.150 nan 0.000 0.451 197 N N -0.484 118.182 118.700 -0.057 0.000 2.387 197 N HA 0.056 4.796 4.740 -0.001 0.000 0.176 197 N C 2.008 177.429 175.510 -0.148 0.000 1.022 197 N CA 1.062 54.080 53.050 -0.054 0.000 0.883 197 N CB -0.274 38.214 38.487 0.001 0.000 1.019 197 N HN 0.417 nan 8.380 nan 0.000 0.435 198 A N 1.701 124.333 122.820 -0.314 0.000 1.908 198 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 198 A C 2.222 179.596 177.584 -0.350 0.000 1.181 198 A CA 1.064 52.687 52.037 -0.690 0.000 0.627 198 A CB -0.722 17.578 19.000 -1.168 0.000 0.818 198 A HN 0.212 nan 8.150 nan 0.000 0.445 199 L N 0.706 121.781 121.223 -0.248 0.000 1.994 199 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 199 L C -0.596 176.137 176.870 -0.228 0.000 1.071 199 L CA 2.599 57.323 54.840 -0.194 0.000 0.745 199 L CB -1.132 40.807 42.059 -0.200 0.000 0.892 199 L HN 0.224 nan 8.230 nan 0.000 0.431 200 P HA -0.129 nan 4.420 nan 0.000 0.219 200 P C 1.442 178.562 177.300 -0.300 0.000 1.150 200 P CA 1.879 64.777 63.100 -0.338 0.000 0.814 200 P CB -0.170 31.463 31.700 -0.112 0.000 0.787 201 A N 0.930 123.689 122.820 -0.101 0.000 1.908 201 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 201 A C 2.525 180.112 177.584 0.006 0.000 1.181 201 A CA 2.391 54.435 52.037 0.012 0.000 0.627 201 A CB -1.578 17.517 19.000 0.158 0.000 0.818 201 A HN 0.231 nan 8.150 nan 0.000 0.445 202 A N -0.215 122.637 122.820 0.052 0.000 1.877 202 A HA 0.148 4.468 4.320 -0.001 0.000 0.216 202 A C 2.530 180.038 177.584 -0.126 0.000 1.186 202 A CA 2.218 54.269 52.037 0.022 0.000 0.620 202 A CB -1.073 17.980 19.000 0.089 0.000 0.822 202 A HN 1.093 nan 8.150 nan 0.000 0.443 203 A N -1.002 121.646 122.820 -0.288 0.000 1.902 203 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 203 A C 2.170 179.538 177.584 -0.360 0.000 1.181 203 A CA 2.169 53.952 52.037 -0.423 0.000 0.623 203 A CB -0.550 17.941 19.000 -0.848 0.000 0.818 203 A HN 0.542 nan 8.150 nan 0.000 0.443 204 Q N -0.120 119.443 119.800 -0.396 0.000 2.084 204 Q HA -0.031 4.308 4.340 -0.001 0.000 0.202 204 Q C 2.047 178.040 176.000 -0.012 0.000 0.978 204 Q CA 2.209 57.975 55.803 -0.061 0.000 0.844 204 Q CB -0.632 28.122 28.738 0.027 0.000 0.898 204 Q HN 0.550 nan 8.270 nan 0.000 0.426 205 A N 0.271 123.067 122.820 -0.041 0.000 1.902 205 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 205 A C 2.295 179.863 177.584 -0.026 0.000 1.181 205 A CA 1.904 53.926 52.037 -0.025 0.000 0.623 205 A CB -1.190 17.786 19.000 -0.040 0.000 0.818 205 A HN 0.526 nan 8.150 nan 0.000 0.443 206 A N -0.212 122.584 122.820 -0.041 0.000 1.933 206 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 206 A C 1.928 179.510 177.584 -0.002 0.000 1.175 206 A CA 1.691 53.710 52.037 -0.030 0.000 0.628 206 A CB -0.497 18.478 19.000 -0.043 0.000 0.814 206 A HN 0.655 nan 8.150 nan 0.000 0.444 207 E N -0.123 120.089 120.200 0.020 0.000 2.047 207 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 207 E C 1.776 178.395 176.600 0.033 0.000 0.987 207 E CA 1.082 57.510 56.400 0.047 0.000 0.799 207 E CB -0.230 29.531 29.700 0.102 0.000 0.752 207 E HN 0.537 nan 8.360 nan 0.000 0.449 208 N N 0.667 119.384 118.700 0.029 0.000 2.149 208 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 208 N C 1.496 177.011 175.510 0.008 0.000 1.019 208 N CA 1.022 54.084 53.050 0.020 0.000 0.857 208 N CB -0.033 38.465 38.487 0.018 0.000 0.997 208 N HN 0.169 nan 8.380 nan 0.000 0.426 209 L N 0.204 121.428 121.223 0.000 0.000 2.640 209 L HA 0.199 4.539 4.340 -0.001 0.000 0.230 209 L C -0.082 176.784 176.870 -0.006 0.000 1.123 209 L CA -0.118 54.718 54.840 -0.007 0.000 0.900 209 L CB 0.149 42.198 42.059 -0.017 0.000 1.146 209 L HN -0.076 nan 8.230 nan 0.000 0.484 210 K N 1.015 121.415 120.400 -0.001 0.000 3.096 210 K HA -0.181 4.138 4.320 -0.001 0.000 0.266 210 K C 0.497 177.094 176.600 -0.006 0.000 1.043 210 K CA 0.452 56.739 56.287 -0.000 0.000 0.758 210 K CB -1.424 31.076 32.500 -0.000 0.000 1.260 210 K HN 0.304 nan 8.250 nan 0.000 0.481 211 R N -1.228 119.266 120.500 -0.010 0.000 2.472 211 R HA 0.237 4.576 4.340 -0.001 0.000 0.279 211 R C 1.721 178.009 176.300 -0.021 0.000 0.953 211 R CA 0.692 56.781 56.100 -0.018 0.000 1.088 211 R CB 0.510 30.795 30.300 -0.025 0.000 1.197 211 R HN 0.278 nan 8.270 nan 0.000 0.536 212 A N 1.289 124.102 122.820 -0.012 0.000 2.067 212 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 212 A C 1.618 179.194 177.584 -0.012 0.000 1.158 212 A CA 1.065 53.095 52.037 -0.011 0.000 0.661 212 A CB 0.039 19.044 19.000 0.008 0.000 0.801 212 A HN 0.096 nan 8.150 nan 0.000 0.452 213 E N -0.543 119.651 120.200 -0.011 0.000 2.216 213 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 213 E C 1.782 178.368 176.600 -0.022 0.000 0.988 213 E CA 1.053 57.446 56.400 -0.011 0.000 0.834 213 E CB -0.366 29.329 29.700 -0.007 0.000 0.772 213 E HN 0.566 nan 8.360 nan 0.000 0.479 214 G N 0.605 109.387 108.800 -0.029 0.000 3.020 214 G HA2 0.188 4.148 3.960 -0.001 0.000 0.217 214 G HA3 0.188 4.148 3.960 -0.001 0.000 0.217 214 G C 0.329 175.194 174.900 -0.059 0.000 1.144 214 G CA -0.090 44.987 45.100 -0.039 0.000 0.760 214 G HN 0.008 nan 8.290 nan 0.000 0.548 215 V N 1.369 121.247 119.914 -0.061 0.000 2.407 215 V HA 0.350 4.470 4.120 -0.001 0.000 0.291 215 V C -0.240 175.802 176.094 -0.086 0.000 1.018 215 V CA -0.651 61.598 62.300 -0.085 0.000 0.842 215 V CB 1.526 33.301 31.823 -0.079 0.000 0.996 215 V HN 0.025 nan 8.190 nan 0.000 0.426 216 T N 6.886 121.372 114.554 -0.114 0.000 2.761 216 T HA 0.540 4.890 4.350 -0.001 0.000 0.296 216 T C -0.088 174.544 174.700 -0.113 0.000 0.934 216 T CA 0.320 62.358 62.100 -0.103 0.000 1.091 216 T CB -0.028 68.765 68.868 -0.125 0.000 0.896 216 T HN 0.403 nan 8.240 nan 0.000 0.515 217 I N 4.810 125.334 120.570 -0.077 0.000 2.382 217 I HA 0.535 4.705 4.170 -0.001 0.000 0.286 217 I C 0.028 176.114 176.117 -0.052 0.000 1.002 217 I CA -0.985 60.266 61.300 -0.080 0.000 1.135 217 I CB 1.422 39.378 38.000 -0.074 0.000 1.288 217 I HN 0.359 nan 8.210 nan 0.000 0.448 218 V N 2.595 122.462 119.914 -0.078 0.000 3.141 218 V HA 1.126 5.245 4.120 -0.001 0.000 0.312 218 V C -0.136 175.895 176.094 -0.104 0.000 1.157 218 V CA -0.327 61.948 62.300 -0.041 0.000 1.041 218 V CB 1.638 33.434 31.823 -0.046 0.000 1.071 218 V HN 0.936 nan 8.190 nan 0.000 0.441 219 G N 0.216 108.968 108.800 -0.080 0.000 2.336 219 G HA2 0.482 4.442 3.960 -0.001 0.000 0.286 219 G HA3 0.482 4.442 3.960 -0.001 0.000 0.286 219 G C -2.263 172.608 174.900 -0.048 0.000 1.269 219 G CA -0.609 44.353 45.100 -0.229 0.000 0.873 219 G HN 0.817 nan 8.290 nan 0.000 0.494 220 F N 1.072 121.044 119.950 0.036 0.000 2.449 220 F HA 0.906 5.432 4.527 -0.001 0.000 0.342 220 F C 0.636 176.369 175.800 -0.110 0.000 1.127 220 F CA -1.031 56.978 58.000 0.016 0.000 0.975 220 F CB 1.720 40.727 39.000 0.012 0.000 1.146 220 F HN 0.638 nan 8.300 nan 0.000 0.444 221 S N 0.665 116.393 115.700 0.046 0.000 2.724 221 S HA 0.649 5.118 4.470 -0.001 0.000 0.278 221 S C -0.957 173.554 174.600 -0.147 0.000 1.190 221 S CA -0.539 57.574 58.200 -0.145 0.000 0.860 221 S CB 1.106 64.145 63.200 -0.268 0.000 1.206 221 S HN 0.650 nan 8.310 nan 0.000 0.507 222 T N 0.989 115.458 114.554 -0.143 0.000 2.909 222 T HA 0.521 4.871 4.350 -0.001 0.000 0.286 222 T C -2.246 172.298 174.700 -0.260 0.000 1.002 222 T CA -1.466 60.573 62.100 -0.101 0.000 1.074 222 T CB 0.938 69.825 68.868 0.032 0.000 0.984 222 T HN 0.306 nan 8.240 nan 0.000 0.495 223 P HA -0.068 nan 4.420 nan 0.000 0.215 223 P C 1.296 178.474 177.300 -0.202 0.000 1.153 223 P CA 0.855 63.746 63.100 -0.349 0.000 0.853 223 P CB -0.016 31.291 31.700 -0.656 0.000 0.788 224 N N -0.881 117.702 118.700 -0.196 0.000 2.149 224 N HA -0.101 4.639 4.740 -0.001 0.000 0.188 224 N C 1.629 177.093 175.510 -0.076 0.000 1.019 224 N CA 0.918 53.904 53.050 -0.105 0.000 0.857 224 N CB -1.134 37.315 38.487 -0.063 0.000 0.997 224 N HN 0.016 nan 8.380 nan 0.000 0.426 225 V N 0.473 120.339 119.914 -0.080 0.000 2.649 225 V HA -0.019 4.101 4.120 -0.001 0.000 0.248 225 V C 1.912 177.984 176.094 -0.037 0.000 1.054 225 V CA 0.984 63.257 62.300 -0.045 0.000 1.073 225 V CB -0.217 31.590 31.823 -0.026 0.000 0.699 225 V HN 0.245 nan 8.190 nan 0.000 0.463 226 M N -0.812 118.704 119.600 -0.140 0.000 2.514 226 M HA 0.063 4.543 4.480 -0.001 0.000 0.258 226 M C 2.066 178.372 176.300 0.010 0.000 1.119 226 M CA 0.854 56.084 55.300 -0.116 0.000 1.111 226 M CB -1.258 30.914 32.600 -0.713 0.000 1.390 226 M HN 0.247 nan 8.290 nan 0.000 0.475 227 R N 0.971 121.451 120.500 -0.033 0.000 2.133 227 R HA -0.201 4.139 4.340 -0.001 0.000 0.245 227 R C -0.846 175.416 176.300 -0.063 0.000 1.137 227 R CA 2.176 58.268 56.100 -0.014 0.000 0.947 227 R CB -1.301 28.976 30.300 -0.039 0.000 0.865 227 R HN 0.182 nan 8.270 nan 0.000 0.437 228 P HA -0.145 nan 4.420 nan 0.000 0.215 228 P C 0.615 177.754 177.300 -0.269 0.000 1.153 228 P CA 1.456 64.380 63.100 -0.294 0.000 0.853 228 P CB -0.170 31.225 31.700 -0.509 0.000 0.788 229 Y N -1.023 119.267 120.300 -0.015 0.000 2.242 229 Y HA -0.116 4.434 4.550 -0.001 0.000 0.291 229 Y C 2.418 178.332 175.900 0.022 0.000 1.137 229 Y CA 0.580 58.675 58.100 -0.008 0.000 1.181 229 Y CB -1.254 37.185 38.460 -0.034 0.000 0.989 229 Y HN -0.090 nan 8.280 nan 0.000 0.527 230 I N -0.008 120.665 120.570 0.171 0.000 2.286 230 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 230 I C 2.056 178.229 176.117 0.093 0.000 1.104 230 I CA 1.278 62.673 61.300 0.158 0.000 1.397 230 I CB -0.782 37.340 38.000 0.203 0.000 1.072 230 I HN 0.255 nan 8.210 nan 0.000 0.417 231 E N 0.939 121.169 120.200 0.051 0.000 2.110 231 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 231 E C 2.159 178.772 176.600 0.023 0.000 0.988 231 E CA 0.913 57.329 56.400 0.025 0.000 0.804 231 E CB -0.257 29.440 29.700 -0.005 0.000 0.745 231 E HN 0.487 nan 8.360 nan 0.000 0.458 232 R N -0.498 120.015 120.500 0.022 0.000 2.313 232 R HA 0.058 4.398 4.340 -0.001 0.000 0.199 232 R C 1.168 177.496 176.300 0.046 0.000 0.958 232 R CA 0.579 56.696 56.100 0.027 0.000 1.047 232 R CB 0.160 30.474 30.300 0.022 0.000 0.955 232 R HN 0.243 nan 8.270 nan 0.000 0.481 233 G N 0.366 109.202 108.800 0.060 0.000 2.148 233 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.254 233 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.254 233 G C 0.849 175.788 174.900 0.066 0.000 0.981 233 G CA 0.808 45.943 45.100 0.059 0.000 0.670 233 G HN 0.318 nan 8.290 nan 0.000 0.528 234 T N 0.114 114.723 114.554 0.092 0.000 2.746 234 T HA 0.175 4.524 4.350 -0.001 0.000 0.267 234 T C 1.399 176.138 174.700 0.066 0.000 1.039 234 T CA 1.506 63.659 62.100 0.089 0.000 1.142 234 T CB -0.095 68.866 68.868 0.155 0.000 0.866 234 T HN 1.168 nan 8.240 nan 0.000 0.444 235 I N -2.092 118.533 120.570 0.092 0.000 2.785 235 I HA 0.496 4.666 4.170 -0.001 0.000 0.302 235 I C 0.529 176.709 176.117 0.105 0.000 1.069 235 I CA -1.050 60.298 61.300 0.079 0.000 1.045 235 I CB 2.096 40.140 38.000 0.075 0.000 1.236 235 I HN -0.360 nan 8.210 nan 0.000 0.429 236 Q N 2.961 122.812 119.800 0.084 0.000 2.204 236 Q HA 0.161 4.500 4.340 -0.001 0.000 0.198 236 Q C 0.117 176.175 176.000 0.096 0.000 0.946 236 Q CA 1.128 56.977 55.803 0.076 0.000 0.859 236 Q CB 0.222 28.986 28.738 0.044 0.000 0.946 236 Q HN 0.821 nan 8.270 nan 0.000 0.474 237 R N -1.138 119.434 120.500 0.120 0.000 2.692 237 R HA 0.594 4.934 4.340 -0.001 0.000 0.269 237 R C -1.190 175.247 176.300 0.229 0.000 1.030 237 R CA -0.733 55.431 56.100 0.106 0.000 0.882 237 R CB 1.118 31.434 30.300 0.026 0.000 1.250 237 R HN -0.054 nan 8.270 nan 0.000 0.465 238 F N -1.659 118.356 119.950 0.109 0.000 2.779 238 F HA 0.849 5.375 4.527 -0.001 0.000 0.316 238 F C -1.162 174.788 175.800 0.251 0.000 1.164 238 F CA -0.827 57.248 58.000 0.126 0.000 0.924 238 F CB 1.236 40.286 39.000 0.084 0.000 1.348 238 F HN 0.791 nan 8.300 nan 0.000 0.467 239 G N 0.604 109.695 108.800 0.485 0.000 2.533 239 G HA2 0.775 4.734 3.960 -0.001 0.000 0.304 239 G HA3 0.775 4.734 3.960 -0.001 0.000 0.304 239 G C -2.157 173.039 174.900 0.493 0.000 1.263 239 G CA -0.857 44.490 45.100 0.412 0.000 0.964 239 G HN 0.995 nan 8.290 nan 0.000 0.479 240 L N -1.212 120.191 121.223 0.300 0.000 2.656 240 L HA 0.810 5.150 4.340 -0.001 0.000 0.266 240 L C -1.827 175.147 176.870 0.173 0.000 0.859 240 L CA -0.508 54.256 54.840 -0.126 0.000 1.131 240 L CB 1.032 42.978 42.059 -0.189 0.000 1.627 240 L HN 0.881 nan 8.230 nan 0.000 0.351 241 W N -1.644 119.781 121.300 0.209 0.000 2.937 241 W HA 0.489 5.148 4.660 -0.001 0.000 0.360 241 W C -1.318 175.235 176.519 0.057 0.000 1.215 241 W CA -0.598 56.799 57.345 0.087 0.000 1.183 241 W CB 0.018 29.468 29.460 -0.018 0.000 1.458 241 W HN 0.399 nan 8.180 nan 0.000 0.574 242 D N 1.579 122.061 120.400 0.136 0.000 2.416 242 D HA 0.040 4.680 4.640 -0.001 0.000 0.240 242 D C 0.794 176.868 176.300 -0.377 0.000 1.250 242 D CA 0.249 54.035 54.000 -0.357 0.000 0.967 242 D CB 1.602 42.352 40.800 -0.084 0.000 1.059 242 D HN 0.447 nan 8.370 nan 0.000 0.512 243 V N 3.848 123.341 119.914 -0.703 0.000 2.667 243 V HA -0.177 3.943 4.120 -0.001 0.000 0.252 243 V C 1.935 177.802 176.094 -0.379 0.000 1.065 243 V CA 1.912 63.993 62.300 -0.364 0.000 1.083 243 V CB -0.188 31.256 31.823 -0.631 0.000 0.692 243 V HN 0.572 nan 8.190 nan 0.000 0.468 244 T N -0.275 113.969 114.554 -0.516 0.000 2.652 244 T HA -0.291 4.059 4.350 -0.001 0.000 0.267 244 T C 1.789 176.346 174.700 -0.239 0.000 1.039 244 T CA 2.297 64.206 62.100 -0.318 0.000 1.153 244 T CB -0.272 68.468 68.868 -0.214 0.000 0.863 244 T HN 0.602 nan 8.240 nan 0.000 0.428 245 Q N 0.349 120.030 119.800 -0.198 0.000 2.124 245 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 245 Q C 2.445 178.396 176.000 -0.083 0.000 0.977 245 Q CA 1.387 57.120 55.803 -0.116 0.000 0.850 245 Q CB -0.109 28.585 28.738 -0.073 0.000 0.901 245 Q HN 0.582 nan 8.270 nan 0.000 0.429 246 Q N -0.926 118.849 119.800 -0.041 0.000 2.096 246 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 246 Q C 1.866 177.838 176.000 -0.046 0.000 0.982 246 Q CA 1.599 57.436 55.803 0.056 0.000 0.850 246 Q CB -0.294 28.604 28.738 0.265 0.000 0.901 246 Q HN 0.511 nan 8.270 nan 0.000 0.422 247 G N 0.905 109.553 108.800 -0.255 0.000 2.408 247 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 247 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 247 G C 1.361 176.005 174.900 -0.426 0.000 1.150 247 G CA 0.889 45.622 45.100 -0.612 0.000 0.776 247 G HN 0.333 nan 8.290 nan 0.000 0.542 248 K N 0.190 120.449 120.400 -0.234 0.000 2.025 248 K HA 0.030 4.349 4.320 -0.001 0.000 0.207 248 K C 2.464 179.113 176.600 0.081 0.000 1.049 248 K CA 0.914 57.167 56.287 -0.057 0.000 0.933 248 K CB -0.280 32.200 32.500 -0.034 0.000 0.714 248 K HN 0.334 nan 8.250 nan 0.000 0.438 249 I N 1.210 121.788 120.570 0.013 0.000 2.208 249 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 249 I C 2.278 178.453 176.117 0.098 0.000 1.097 249 I CA 1.275 62.603 61.300 0.047 0.000 1.363 249 I CB -0.304 37.702 38.000 0.010 0.000 1.051 249 I HN 0.199 nan 8.210 nan 0.000 0.413 250 S N 0.430 116.178 115.700 0.079 0.000 2.353 250 S HA -0.169 4.301 4.470 -0.001 0.000 0.222 250 S C 2.098 176.759 174.600 0.102 0.000 1.035 250 S CA 1.492 59.772 58.200 0.134 0.000 1.025 250 S CB -0.462 62.864 63.200 0.210 0.000 0.902 250 S HN 0.239 nan 8.310 nan 0.000 0.440 251 V N 0.887 120.813 119.914 0.020 0.000 2.343 251 V HA -0.159 3.961 4.120 -0.001 0.000 0.247 251 V C 1.934 178.002 176.094 -0.044 0.000 1.051 251 V CA 1.699 63.974 62.300 -0.041 0.000 1.036 251 V CB -0.800 30.928 31.823 -0.158 0.000 0.654 251 V HN 0.394 nan 8.190 nan 0.000 0.451 252 F N -0.392 119.534 119.950 -0.040 0.000 2.186 252 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 252 F C 2.275 178.078 175.800 0.004 0.000 1.090 252 F CA 1.550 59.535 58.000 -0.025 0.000 1.307 252 F CB -0.460 38.510 39.000 -0.051 0.000 1.019 252 F HN -0.066 nan 8.300 nan 0.000 0.489 253 V N -0.332 119.680 119.914 0.164 0.000 2.307 253 V HA -0.297 3.822 4.120 -0.001 0.000 0.245 253 V C 2.529 178.680 176.094 0.095 0.000 1.045 253 V CA 1.703 64.057 62.300 0.090 0.000 1.024 253 V CB -1.265 30.578 31.823 0.033 0.000 0.651 253 V HN 0.352 nan 8.190 nan 0.000 0.449 254 A N 0.097 122.973 122.820 0.093 0.000 1.865 254 A HA -0.329 3.991 4.320 -0.001 0.000 0.217 254 A C 2.053 179.670 177.584 0.055 0.000 1.191 254 A CA 2.400 54.491 52.037 0.090 0.000 0.623 254 A CB -0.852 18.202 19.000 0.090 0.000 0.826 254 A HN 0.574 nan 8.150 nan 0.000 0.444 255 D N -1.743 118.664 120.400 0.013 0.000 2.123 255 D HA -0.218 4.422 4.640 -0.001 0.000 0.196 255 D C 1.781 178.096 176.300 0.025 0.000 0.992 255 D CA 1.760 55.747 54.000 -0.022 0.000 0.833 255 D CB -0.237 40.492 40.800 -0.119 0.000 0.954 255 D HN 0.679 nan 8.370 nan 0.000 0.455 256 H N -0.675 118.385 119.070 -0.016 0.000 2.319 256 H HA -0.072 4.484 4.556 -0.001 0.000 0.299 256 H C 1.970 177.297 175.328 -0.003 0.000 1.092 256 H CA 2.011 58.059 56.048 -0.001 0.000 1.302 256 H CB -0.366 29.402 29.762 0.010 0.000 1.373 256 H HN 0.056 nan 8.280 nan 0.000 0.497 257 V N 0.605 120.501 119.914 -0.030 0.000 2.343 257 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 257 V C 2.700 178.764 176.094 -0.050 0.000 1.051 257 V CA 1.779 64.044 62.300 -0.058 0.000 1.036 257 V CB -0.607 31.259 31.823 0.071 0.000 0.654 257 V HN 0.415 nan 8.190 nan 0.000 0.451 258 L N -0.618 120.595 121.223 -0.016 0.000 2.083 258 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 258 L C 2.515 179.358 176.870 -0.045 0.000 1.083 258 L CA 1.727 56.560 54.840 -0.012 0.000 0.752 258 L CB -0.492 41.566 42.059 -0.002 0.000 0.899 258 L HN 0.294 nan 8.230 nan 0.000 0.433 259 K N -0.709 119.641 120.400 -0.082 0.000 2.211 259 K HA 0.036 4.355 4.320 -0.001 0.000 0.201 259 K C 1.211 177.740 176.600 -0.119 0.000 1.052 259 K CA 0.696 56.932 56.287 -0.086 0.000 0.973 259 K CB 0.210 32.668 32.500 -0.070 0.000 0.766 259 K HN 0.286 nan 8.250 nan 0.000 0.466 260 N N -0.418 118.150 118.700 -0.219 0.000 2.159 260 N HA 0.098 4.838 4.740 -0.001 0.000 0.217 260 N C 0.254 175.667 175.510 -0.162 0.000 1.223 260 N CA 0.644 53.558 53.050 -0.226 0.000 0.896 260 N CB 1.880 40.132 38.487 -0.391 0.000 1.064 260 N HN 0.213 nan 8.380 nan 0.000 0.518 261 G N 1.847 110.573 108.800 -0.124 0.000 2.631 261 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.504 261 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.504 261 G C -3.059 171.845 174.900 0.007 0.000 1.306 261 G CA -1.092 43.987 45.100 -0.035 0.000 0.897 261 G HN -0.029 nan 8.290 nan 0.000 0.520 262 P HA 0.436 nan 4.420 nan 0.000 0.269 262 P C 0.085 177.485 177.300 0.167 0.000 1.209 262 P CA 0.128 63.337 63.100 0.182 0.000 0.776 262 P CB 0.414 32.207 31.700 0.155 0.000 0.876 263 M N 1.688 121.434 119.600 0.243 0.000 2.300 263 M HA 0.355 4.835 4.480 -0.001 0.000 0.348 263 M C 0.478 176.907 176.300 0.215 0.000 1.151 263 M CA -0.568 54.833 55.300 0.167 0.000 1.046 263 M CB 1.577 34.208 32.600 0.052 0.000 1.647 263 M HN 0.149 nan 8.290 nan 0.000 0.451 264 K N 1.082 121.564 120.400 0.136 0.000 2.107 264 K HA 0.452 4.771 4.320 -0.001 0.000 0.251 264 K C -0.605 176.063 176.600 0.113 0.000 1.012 264 K CA -0.744 55.613 56.287 0.116 0.000 0.920 264 K CB 1.150 33.694 32.500 0.073 0.000 1.033 264 K HN 0.398 nan 8.250 nan 0.000 0.478 265 V N 1.649 121.621 119.914 0.098 0.000 2.644 265 V HA 0.000 4.120 4.120 -0.001 0.000 0.305 265 V C 1.372 177.500 176.094 0.057 0.000 1.053 265 V CA 1.887 64.237 62.300 0.082 0.000 1.186 265 V CB 0.167 32.028 31.823 0.064 0.000 0.895 265 V HN 1.157 nan 8.190 nan 0.000 0.490 266 G N 3.468 112.297 108.800 0.048 0.000 2.213 266 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.236 266 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.236 266 G C 0.107 175.021 174.900 0.024 0.000 0.991 266 G CA 0.105 45.223 45.100 0.030 0.000 0.629 266 G HN 0.646 nan 8.290 nan 0.000 0.517 267 E N 0.842 121.062 120.200 0.033 0.000 2.331 267 E HA 0.507 4.857 4.350 -0.001 0.000 0.272 267 E C 0.122 176.719 176.600 -0.005 0.000 1.036 267 E CA 0.006 56.420 56.400 0.023 0.000 0.864 267 E CB 0.715 30.442 29.700 0.044 0.000 1.035 267 E HN 0.352 nan 8.360 nan 0.000 0.408 268 K N 1.654 122.041 120.400 -0.023 0.000 2.281 268 K HA 0.592 4.911 4.320 -0.001 0.000 0.242 268 K C -1.187 175.351 176.600 -0.104 0.000 0.971 268 K CA -0.972 55.283 56.287 -0.054 0.000 0.834 268 K CB 1.606 34.080 32.500 -0.043 0.000 1.181 268 K HN 0.153 nan 8.250 nan 0.000 0.435 269 L N 1.021 122.160 121.223 -0.139 0.000 2.464 269 L HA 0.335 4.675 4.340 -0.001 0.000 0.266 269 L C -1.308 175.463 176.870 -0.164 0.000 0.965 269 L CA -0.380 54.328 54.840 -0.221 0.000 0.833 269 L CB 1.994 43.861 42.059 -0.319 0.000 1.296 269 L HN 0.454 nan 8.230 nan 0.000 0.405 270 E N 5.114 125.222 120.200 -0.153 0.000 2.259 270 E HA 0.433 4.783 4.350 -0.001 0.000 0.281 270 E C -0.847 175.647 176.600 -0.175 0.000 1.027 270 E CA 0.086 56.405 56.400 -0.135 0.000 0.838 270 E CB 1.657 31.296 29.700 -0.101 0.000 1.066 270 E HN 0.532 nan 8.360 nan 0.000 0.401 271 I N 4.885 125.317 120.570 -0.229 0.000 2.410 271 I HA 0.211 4.381 4.170 -0.001 0.000 0.286 271 I C -2.269 173.593 176.117 -0.426 0.000 1.009 271 I CA -2.438 58.612 61.300 -0.417 0.000 1.111 271 I CB 2.009 39.762 38.000 -0.412 0.000 1.262 271 I HN 0.061 nan 8.210 nan 0.000 0.443 272 P HA 0.001 nan 4.420 nan 0.000 0.261 272 P C 0.892 178.021 177.300 -0.285 0.000 1.173 272 P CA 0.864 63.775 63.100 -0.314 0.000 0.760 272 P CB 0.507 32.046 31.700 -0.267 0.000 0.783 273 G N 1.340 110.038 108.800 -0.171 0.000 2.184 273 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.264 273 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.264 273 G C 0.659 175.484 174.900 -0.125 0.000 0.975 273 G CA 0.368 45.391 45.100 -0.128 0.000 0.642 273 G HN 0.448 nan 8.290 nan 0.000 0.536 274 V N -1.099 118.720 119.914 -0.157 0.000 3.103 274 V HA 0.670 4.790 4.120 -0.001 0.000 0.229 274 V C 1.809 177.838 176.094 -0.108 0.000 1.304 274 V CA 1.896 64.118 62.300 -0.130 0.000 1.298 274 V CB 0.225 31.949 31.823 -0.165 0.000 1.093 274 V HN 2.088 nan 8.190 nan 0.000 0.489 275 G N 0.528 109.251 108.800 -0.128 0.000 2.384 275 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.200 275 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.200 275 G C -0.270 174.567 174.900 -0.105 0.000 1.205 275 G CA -0.163 44.877 45.100 -0.101 0.000 1.116 275 G HN 0.226 nan 8.290 nan 0.000 0.547 276 T N 1.272 115.777 114.554 -0.081 0.000 2.806 276 T HA 0.606 4.956 4.350 -0.001 0.000 0.290 276 T C 0.493 175.148 174.700 -0.074 0.000 0.966 276 T CA 0.351 62.404 62.100 -0.078 0.000 1.060 276 T CB 1.161 69.993 68.868 -0.060 0.000 0.927 276 T HN 1.774 nan 8.240 nan 0.000 0.485 277 V N 0.881 120.747 119.914 -0.081 0.000 2.960 277 V HA 0.847 4.967 4.120 -0.001 0.000 0.315 277 V C -0.679 175.379 176.094 -0.061 0.000 1.087 277 V CA -1.055 61.205 62.300 -0.067 0.000 0.982 277 V CB 2.098 33.881 31.823 -0.067 0.000 1.039 277 V HN 0.913 nan 8.190 nan 0.000 0.437 278 E N 1.474 121.649 120.200 -0.042 0.000 2.340 278 E HA 0.644 4.993 4.350 -0.001 0.000 0.273 278 E C -1.766 174.833 176.600 -0.000 0.000 0.891 278 E CA -0.870 55.516 56.400 -0.025 0.000 0.757 278 E CB 2.696 32.385 29.700 -0.017 0.000 1.231 278 E HN 0.727 nan 8.360 nan 0.000 0.439 279 V N 2.870 122.796 119.914 0.022 0.000 2.461 279 V HA 0.264 4.383 4.120 -0.001 0.000 0.275 279 V C -0.070 176.071 176.094 0.078 0.000 1.047 279 V CA -0.164 62.182 62.300 0.077 0.000 0.955 279 V CB 1.122 33.020 31.823 0.125 0.000 0.988 279 V HN 0.598 nan 8.190 nan 0.000 0.471 280 S N 2.953 118.706 115.700 0.089 0.000 2.638 280 S HA 0.772 5.241 4.470 -0.001 0.000 0.298 280 S C 0.341 175.005 174.600 0.105 0.000 1.111 280 S CA -0.357 57.888 58.200 0.076 0.000 1.027 280 S CB 1.762 64.994 63.200 0.054 0.000 1.064 280 S HN 1.040 nan 8.310 nan 0.000 0.525 281 A N 1.713 124.585 122.820 0.087 0.000 2.466 281 A HA 0.185 4.505 4.320 -0.001 0.000 0.238 281 A C 1.140 178.809 177.584 0.142 0.000 1.074 281 A CA -0.339 51.758 52.037 0.099 0.000 0.774 281 A CB -0.115 18.927 19.000 0.070 0.000 1.015 281 A HN 0.851 nan 8.150 nan 0.000 0.498 282 N N 0.654 119.467 118.700 0.188 0.000 2.348 282 N HA -0.151 4.589 4.740 -0.001 0.000 0.185 282 N C 1.494 177.159 175.510 0.258 0.000 1.019 282 N CA 1.340 54.579 53.050 0.315 0.000 0.880 282 N CB -0.131 38.592 38.487 0.393 0.000 0.965 282 N HN 0.784 nan 8.380 nan 0.000 0.437 283 K N 1.388 121.884 120.400 0.161 0.000 2.152 283 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 283 K C 1.886 178.516 176.600 0.051 0.000 1.048 283 K CA 0.974 57.323 56.287 0.103 0.000 0.933 283 K CB 0.050 32.594 32.500 0.073 0.000 0.721 283 K HN 0.120 nan 8.250 nan 0.000 0.447 284 V N -0.690 119.255 119.914 0.052 0.000 2.568 284 V HA -0.212 3.907 4.120 -0.001 0.000 0.253 284 V C 1.937 178.022 176.094 -0.014 0.000 1.072 284 V CA 1.947 64.259 62.300 0.020 0.000 1.084 284 V CB -0.588 31.250 31.823 0.026 0.000 0.676 284 V HN 0.288 nan 8.190 nan 0.000 0.469 285 Q N 1.017 120.787 119.800 -0.050 0.000 2.392 285 Q HA 0.314 4.654 4.340 -0.001 0.000 0.203 285 Q C 1.593 177.405 176.000 -0.313 0.000 0.917 285 Q CA 1.056 56.746 55.803 -0.190 0.000 0.939 285 Q CB 0.194 28.751 28.738 -0.301 0.000 1.063 285 Q HN 1.001 nan 8.270 nan 0.000 0.516 286 G N -1.141 107.549 108.800 -0.184 0.000 2.159 286 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.227 286 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.227 286 G C -0.482 174.385 174.900 -0.055 0.000 0.986 286 G CA 0.051 45.081 45.100 -0.116 0.000 0.651 286 G HN 0.229 nan 8.290 nan 0.000 0.523 287 Y N 0.600 120.943 120.300 0.071 0.000 2.314 287 Y HA 0.518 5.068 4.550 -0.001 0.000 0.334 287 Y C 0.717 176.668 175.900 0.084 0.000 1.266 287 Y CA -0.713 57.432 58.100 0.076 0.000 1.391 287 Y CB 0.780 39.301 38.460 0.102 0.000 1.306 287 Y HN 0.097 nan 8.280 nan 0.000 0.558 288 D N 1.205 121.773 120.400 0.280 0.000 2.483 288 D HA 0.198 4.838 4.640 -0.001 0.000 0.281 288 D C -1.928 174.516 176.300 0.239 0.000 1.174 288 D CA -0.164 53.952 54.000 0.193 0.000 0.938 288 D CB -0.589 40.288 40.800 0.129 0.000 1.002 288 D HN 0.402 nan 8.370 nan 0.000 0.501 289 Y N 1.287 121.630 120.300 0.072 0.000 2.409 289 Y HA 0.340 4.890 4.550 -0.001 0.000 0.321 289 Y C -1.915 174.003 175.900 0.030 0.000 1.209 289 Y CA -0.658 57.455 58.100 0.021 0.000 1.086 289 Y CB 1.187 39.624 38.460 -0.038 0.000 1.320 289 Y HN 0.017 nan 8.280 nan 0.000 0.440 290 E N 3.804 123.665 120.200 -0.565 0.000 2.383 290 E HA 0.894 5.244 4.350 -0.001 0.000 0.275 290 E C -1.438 174.786 176.600 -0.628 0.000 0.918 290 E CA -0.840 55.307 56.400 -0.422 0.000 0.764 290 E CB 2.270 31.873 29.700 -0.161 0.000 1.252 290 E HN 0.822 nan 8.360 nan 0.000 0.449 291 A N 1.270 123.870 122.820 -0.368 0.000 2.586 291 A HA 0.470 4.790 4.320 -0.001 0.000 0.290 291 A C -1.476 176.045 177.584 -0.104 0.000 1.086 291 A CA -0.840 51.041 52.037 -0.260 0.000 0.665 291 A CB 0.926 19.772 19.000 -0.257 0.000 1.279 291 A HN 0.443 nan 8.150 nan 0.000 0.423 292 D N 0.729 121.093 120.400 -0.060 0.000 2.455 292 D HA 0.415 5.054 4.640 -0.001 0.000 0.241 292 D C 1.206 177.501 176.300 -0.007 0.000 1.138 292 D CA 1.970 55.961 54.000 -0.015 0.000 0.877 292 D CB 0.625 41.423 40.800 -0.002 0.000 1.187 292 D HN 1.645 nan 8.370 nan 0.000 0.451 293 G N 2.469 111.291 108.800 0.038 0.000 2.323 293 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.292 293 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.292 293 G C 0.067 174.838 174.900 -0.215 0.000 1.040 293 G CA 0.113 45.251 45.100 0.064 0.000 0.942 293 G HN 0.647 nan 8.290 nan 0.000 0.506 294 N N -0.226 118.378 118.700 -0.160 0.000 2.324 294 N HA 0.690 5.429 4.740 -0.001 0.000 0.285 294 N C 0.120 175.612 175.510 -0.031 0.000 1.076 294 N CA 0.850 53.742 53.050 -0.264 0.000 0.864 294 N CB 1.837 40.271 38.487 -0.088 0.000 1.632 294 N HN 1.180 nan 8.380 nan 0.000 0.478 295 G N 1.454 110.273 108.800 0.033 0.000 2.323 295 G HA2 0.275 4.235 3.960 -0.001 0.000 0.291 295 G HA3 0.275 4.235 3.960 -0.001 0.000 0.291 295 G C -1.815 173.270 174.900 0.308 0.000 1.278 295 G CA -0.674 44.553 45.100 0.212 0.000 0.860 295 G HN 0.433 nan 8.290 nan 0.000 0.504 296 I N 0.756 121.484 120.570 0.264 0.000 2.436 296 I HA 0.453 4.623 4.170 -0.001 0.000 0.289 296 I C -0.499 175.693 176.117 0.126 0.000 1.010 296 I CA -0.684 60.748 61.300 0.220 0.000 1.098 296 I CB 1.974 40.090 38.000 0.193 0.000 1.266 296 I HN 0.247 nan 8.210 nan 0.000 0.434 297 I N 7.153 127.774 120.570 0.084 0.000 2.330 297 I HA 0.299 4.469 4.170 -0.001 0.000 0.286 297 I C -0.234 175.847 176.117 -0.060 0.000 1.025 297 I CA -0.434 60.879 61.300 0.022 0.000 1.197 297 I CB 0.820 38.841 38.000 0.034 0.000 1.358 297 I HN 0.320 nan 8.210 nan 0.000 0.467 298 L N 6.691 127.873 121.223 -0.069 0.000 2.380 298 L HA 0.337 4.677 4.340 -0.001 0.000 0.273 298 L C 0.127 176.936 176.870 -0.102 0.000 1.138 298 L CA -0.490 54.281 54.840 -0.115 0.000 0.832 298 L CB 0.630 42.633 42.059 -0.093 0.000 1.124 298 L HN 0.412 nan 8.230 nan 0.000 0.454 299 L N 4.814 125.957 121.223 -0.134 0.000 2.439 299 L HA 0.120 4.460 4.340 -0.001 0.000 0.269 299 L C -0.965 175.857 176.870 -0.080 0.000 1.179 299 L CA -1.389 53.393 54.840 -0.096 0.000 0.828 299 L CB 0.271 42.264 42.059 -0.109 0.000 1.106 299 L HN 0.520 nan 8.230 nan 0.000 0.467 300 P HA -0.079 nan 4.420 nan 0.000 0.216 300 P C -0.045 177.235 177.300 -0.034 0.000 1.153 300 P CA 1.360 64.436 63.100 -0.040 0.000 0.848 300 P CB 0.359 32.041 31.700 -0.029 0.000 0.787 301 E N -0.157 120.034 120.200 -0.015 0.000 2.293 301 E HA 0.449 4.798 4.350 -0.001 0.000 0.270 301 E C -0.364 176.248 176.600 0.020 0.000 0.879 301 E CA -0.646 55.752 56.400 -0.002 0.000 0.756 301 E CB 2.633 32.345 29.700 0.020 0.000 1.208 301 E HN 0.034 nan 8.360 nan 0.000 0.428 302 R N 0.246 120.743 120.500 -0.005 0.000 2.711 302 R HA 0.663 5.003 4.340 -0.001 0.000 0.284 302 R C -0.586 175.680 176.300 -0.057 0.000 0.968 302 R CA -0.501 55.612 56.100 0.022 0.000 0.924 302 R CB 1.872 32.159 30.300 -0.021 0.000 1.162 302 R HN 0.285 nan 8.270 nan 0.000 0.465 303 T N 1.255 115.729 114.554 -0.133 0.000 2.861 303 T HA 0.325 4.675 4.350 -0.001 0.000 0.287 303 T C -0.760 173.587 174.700 -0.588 0.000 1.003 303 T CA -0.644 61.191 62.100 -0.441 0.000 0.977 303 T CB 1.830 70.209 68.868 -0.814 0.000 0.996 303 T HN 0.123 nan 8.240 nan 0.000 0.448 304 V N 4.079 123.680 119.914 -0.522 0.000 2.383 304 V HA 0.441 4.560 4.120 -0.001 0.000 0.275 304 V C -0.701 174.998 176.094 -0.657 0.000 1.036 304 V CA -0.620 61.415 62.300 -0.442 0.000 0.889 304 V CB 0.129 31.829 31.823 -0.204 0.000 0.985 304 V HN 0.752 nan 8.190 nan 0.000 0.459 305 F N 3.601 123.190 119.950 -0.602 0.000 2.410 305 F HA 0.627 5.154 4.527 -0.001 0.000 0.349 305 F C 0.811 176.354 175.800 -0.428 0.000 1.117 305 F CA -0.316 57.287 58.000 -0.663 0.000 1.104 305 F CB 1.783 40.050 39.000 -1.222 0.000 1.122 305 F HN 0.586 nan 8.300 nan 0.000 0.483 306 T N -1.257 113.274 114.554 -0.040 0.000 2.831 306 T HA 0.323 4.672 4.350 -0.001 0.000 0.287 306 T C 0.893 175.641 174.700 0.079 0.000 1.070 306 T CA -0.985 61.130 62.100 0.026 0.000 1.010 306 T CB 1.757 70.629 68.868 0.006 0.000 1.264 306 T HN 0.578 nan 8.240 nan 0.000 0.532 307 K N 0.087 120.534 120.400 0.079 0.000 2.218 307 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 307 K C 1.801 178.442 176.600 0.068 0.000 1.046 307 K CA 1.641 57.974 56.287 0.077 0.000 0.933 307 K CB -0.035 32.500 32.500 0.059 0.000 0.728 307 K HN 0.564 nan 8.250 nan 0.000 0.454 308 E N 0.275 120.509 120.200 0.056 0.000 2.208 308 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 308 E C 1.140 177.780 176.600 0.066 0.000 0.988 308 E CA 1.052 57.480 56.400 0.047 0.000 0.828 308 E CB -0.050 29.667 29.700 0.029 0.000 0.763 308 E HN 0.568 nan 8.360 nan 0.000 0.478 309 N N 0.010 118.774 118.700 0.106 0.000 2.166 309 N HA 0.016 4.756 4.740 -0.001 0.000 0.213 309 N C 1.513 177.229 175.510 0.343 0.000 1.222 309 N CA -0.145 53.016 53.050 0.185 0.000 0.900 309 N CB -0.497 38.108 38.487 0.196 0.000 1.055 309 N HN 0.063 nan 8.380 nan 0.000 0.515 310 I N 0.918 121.659 120.570 0.286 0.000 2.567 310 I HA -0.082 4.087 4.170 -0.001 0.000 0.257 310 I C 1.750 178.026 176.117 0.265 0.000 1.184 310 I CA 1.217 62.723 61.300 0.343 0.000 1.451 310 I CB -0.191 37.936 38.000 0.212 0.000 1.089 310 I HN 0.288 nan 8.210 nan 0.000 0.441 311 G N 0.334 109.227 108.800 0.154 0.000 2.534 311 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 311 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 311 G C 1.095 176.000 174.900 0.009 0.000 1.128 311 G CA 0.226 45.366 45.100 0.066 0.000 0.784 311 G HN 0.378 nan 8.290 nan 0.000 0.542 312 N N 0.007 118.693 118.700 -0.025 0.000 2.398 312 N HA 0.151 4.890 4.740 -0.001 0.000 0.188 312 N C -0.713 174.425 175.510 -0.620 0.000 1.122 312 N CA 0.200 53.048 53.050 -0.337 0.000 0.866 312 N CB 0.139 38.328 38.487 -0.496 0.000 0.970 312 N HN 0.264 nan 8.380 nan 0.000 0.462 313 F N -0.362 119.570 119.950 -0.029 0.000 2.563 313 F HA 0.338 4.865 4.527 -0.001 0.000 0.316 313 F C -0.061 175.578 175.800 -0.268 0.000 1.076 313 F CA -1.253 56.663 58.000 -0.140 0.000 0.921 313 F CB 1.940 40.820 39.000 -0.201 0.000 1.209 313 F HN -0.284 nan 8.300 nan 0.000 0.462 314 D N 3.189 123.521 120.400 -0.114 0.000 2.517 314 D HA 0.357 4.996 4.640 -0.001 0.000 0.263 314 D C -1.376 174.936 176.300 0.020 0.000 1.233 314 D CA -0.072 53.879 54.000 -0.081 0.000 0.849 314 D CB 0.290 41.096 40.800 0.010 0.000 1.261 314 D HN 0.302 nan 8.370 nan 0.000 0.516 315 F N 0.000 119.972 119.950 0.036 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 315 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 315 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574