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 3o83_1_B DATA FIRST_RESID 3 DATA SEQUENCE KQLIEFVRWS PERAQHYRNK GYWIDQPLTR ILTVGVQSHP HSLAIICGER DATA SEQUENCE QLSYIELDRL STNLATRLAE KGLGKGDTAL VQLPNVAEFY IVFFALLKAG DATA SEQUENCE VVVLNALYSH RQYELNAFIK QIQPKLLIGS RQHEVFSNNQ FIDSLHDVNL DATA SEQUENCE SPEIILMLNH QATDFGLLDW IETPAETFVD FSSTPADEVA FFQLSGGSTG DATA SEQUENCE TPKLIPRTHN DYDYSVRASA EICGLNSNTR LLCALPAPHN FMLSSPGALG DATA SEQUENCE VLHAGGCVVM APNPEPLNCF SIIQRHQVNM ASLVPSAVIM WLEKAAQYKD DATA SEQUENCE QIQSLKLLQV GGASFPESLA RQVPEVLNCK LQQVFGMAEG LVNYTRLDDS DATA SEQUENCE DEQIFTTQGR PISSDDEIKI VDEQYREVPE GEIGMLATRG PYTFCGYYQS DATA SEQUENCE PEHNSQVFDE DNYYYSGDLV QRTPDGNLRV VGRIKD 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.627 176.600 0.045 0.000 0.988 3 K CA 0.000 56.309 56.287 0.036 0.000 0.838 3 K CB 0.000 32.519 32.500 0.032 0.000 1.064 4 Q N 1.576 121.406 119.800 0.051 0.000 2.286 4 Q HA 0.678 5.003 4.340 -0.025 0.000 0.267 4 Q C 0.435 176.481 176.000 0.076 0.000 1.028 4 Q CA -0.086 55.754 55.803 0.063 0.000 0.901 4 Q CB -0.504 28.273 28.738 0.065 0.000 1.183 4 Q HN 0.555 nan 8.270 nan 0.000 0.392 5 L N 2.014 123.288 121.223 0.086 0.000 2.452 5 L HA 0.248 4.573 4.340 -0.025 0.000 0.267 5 L C 0.601 177.553 176.870 0.136 0.000 1.188 5 L CA -0.988 53.910 54.840 0.096 0.000 0.821 5 L CB 0.569 42.691 42.059 0.104 0.000 1.102 5 L HN 0.641 nan 8.230 nan 0.000 0.470 6 I N 2.378 123.022 120.570 0.123 0.000 2.826 6 I HA -0.082 4.073 4.170 -0.025 0.000 0.295 6 I C 0.749 177.055 176.117 0.315 0.000 1.213 6 I CA 0.384 61.799 61.300 0.193 0.000 1.436 6 I CB -0.335 37.688 38.000 0.040 0.000 1.348 6 I HN 0.552 nan 8.210 nan 0.000 0.570 7 E N 7.231 127.673 120.200 0.403 0.000 2.331 7 E HA 0.484 4.819 4.350 -0.025 0.000 0.272 7 E C -0.528 176.394 176.600 0.536 0.000 1.036 7 E CA -0.155 56.469 56.400 0.372 0.000 0.864 7 E CB 1.513 31.335 29.700 0.204 0.000 1.035 7 E HN 0.480 nan 8.360 nan 0.000 0.408 8 F N -2.169 117.866 119.950 0.142 0.000 2.779 8 F HA 0.492 5.004 4.527 -0.025 0.000 0.316 8 F C -1.348 174.455 175.800 0.005 0.000 1.164 8 F CA -1.368 56.700 58.000 0.113 0.000 0.924 8 F CB 0.786 39.847 39.000 0.100 0.000 1.348 8 F HN 0.022 nan 8.300 nan 0.000 0.467 9 V N 2.766 122.553 119.914 -0.212 0.000 2.385 9 V HA 0.453 4.558 4.120 -0.025 0.000 0.269 9 V C 0.115 175.885 176.094 -0.539 0.000 1.043 9 V CA -0.639 61.407 62.300 -0.424 0.000 0.906 9 V CB 0.754 32.335 31.823 -0.403 0.000 0.995 9 V HN 0.688 nan 8.190 nan 0.000 0.467 10 R N 3.560 123.722 120.500 -0.562 0.000 2.582 10 R HA 0.266 4.592 4.340 -0.025 0.000 0.271 10 R C -0.137 176.130 176.300 -0.054 0.000 1.078 10 R CA -0.455 55.499 56.100 -0.244 0.000 1.127 10 R CB 0.894 31.103 30.300 -0.152 0.000 1.038 10 R HN 0.641 nan 8.270 nan 0.000 0.500 11 W N 1.288 122.679 121.300 0.152 0.000 2.137 11 W HA -0.026 4.617 4.660 -0.028 0.000 0.344 11 W C 0.888 177.438 176.519 0.052 0.000 1.286 11 W CA -0.044 57.394 57.345 0.155 0.000 1.240 11 W CB 0.498 30.161 29.460 0.338 0.000 1.141 11 W HN 0.576 nan 8.180 nan 0.000 0.579 12 S N 2.075 117.898 115.700 0.204 0.000 2.568 12 S HA 0.027 4.482 4.470 -0.025 0.000 0.282 12 S C -1.156 173.492 174.600 0.080 0.000 1.338 12 S CA -0.920 57.331 58.200 0.086 0.000 1.045 12 S CB 1.153 64.370 63.200 0.027 0.000 0.873 12 S HN 0.274 nan 8.310 nan 0.000 0.516 13 P HA -0.126 nan 4.420 nan 0.000 0.220 13 P C 1.308 178.581 177.300 -0.045 0.000 1.148 13 P CA 1.214 64.329 63.100 0.025 0.000 0.803 13 P CB 0.035 31.748 31.700 0.021 0.000 0.782 14 E N 0.564 120.724 120.200 -0.066 0.000 2.051 14 E HA -0.199 4.136 4.350 -0.025 0.000 0.192 14 E C 2.187 178.654 176.600 -0.222 0.000 0.991 14 E CA 1.015 57.346 56.400 -0.116 0.000 0.799 14 E CB -0.097 29.543 29.700 -0.100 0.000 0.748 14 E HN 0.115 nan 8.360 nan 0.000 0.449 15 R N 0.090 120.430 120.500 -0.266 0.000 2.081 15 R HA -0.090 4.236 4.340 -0.025 0.000 0.235 15 R C 2.501 178.233 176.300 -0.946 0.000 1.131 15 R CA 1.075 56.812 56.100 -0.604 0.000 0.960 15 R CB -0.371 29.721 30.300 -0.346 0.000 0.856 15 R HN 0.182 nan 8.270 nan 0.000 0.436 16 A N 1.169 123.680 122.820 -0.516 0.000 1.892 16 A HA -0.295 4.010 4.320 -0.025 0.000 0.218 16 A C 2.134 179.443 177.584 -0.458 0.000 1.188 16 A CA 1.675 53.386 52.037 -0.544 0.000 0.631 16 A CB -0.667 18.341 19.000 0.012 0.000 0.822 16 A HN 0.406 nan 8.150 nan 0.000 0.447 17 Q N -1.559 118.082 119.800 -0.266 0.000 2.084 17 Q HA -0.291 4.034 4.340 -0.025 0.000 0.202 17 Q C 2.043 177.901 176.000 -0.236 0.000 0.978 17 Q CA 2.119 57.812 55.803 -0.183 0.000 0.844 17 Q CB -0.277 28.397 28.738 -0.107 0.000 0.898 17 Q HN 0.865 nan 8.270 nan 0.000 0.426 18 H N -0.548 118.267 119.070 -0.424 0.000 2.352 18 H HA -0.167 4.373 4.556 -0.025 0.000 0.299 18 H C 1.431 176.519 175.328 -0.401 0.000 1.097 18 H CA 2.312 58.120 56.048 -0.401 0.000 1.311 18 H CB -0.408 29.088 29.762 -0.442 0.000 1.377 18 H HN 0.413 nan 8.280 nan 0.000 0.504 19 Y N -0.131 119.830 120.300 -0.565 0.000 2.293 19 Y HA -0.133 4.404 4.550 -0.021 0.000 0.291 19 Y C 2.699 178.204 175.900 -0.658 0.000 1.137 19 Y CA 0.552 58.177 58.100 -0.792 0.000 1.202 19 Y CB 0.025 37.655 38.460 -1.384 0.000 0.990 19 Y HN 0.137 nan 8.280 nan 0.000 0.537 20 R N 0.223 120.529 120.500 -0.323 0.000 2.062 20 R HA -0.120 4.205 4.340 -0.025 0.000 0.229 20 R C 1.859 178.033 176.300 -0.210 0.000 1.128 20 R CA 1.320 57.336 56.100 -0.140 0.000 0.960 20 R CB -0.344 29.939 30.300 -0.029 0.000 0.855 20 R HN 0.316 nan 8.270 nan 0.000 0.432 21 N N 0.888 119.431 118.700 -0.261 0.000 2.149 21 N HA -0.145 4.580 4.740 -0.025 0.000 0.188 21 N C 1.354 176.653 175.510 -0.352 0.000 1.019 21 N CA 1.146 54.045 53.050 -0.252 0.000 0.857 21 N CB -0.085 38.272 38.487 -0.217 0.000 0.997 21 N HN 0.029 nan 8.380 nan 0.000 0.426 22 K N -0.132 119.908 120.400 -0.600 0.000 2.439 22 K HA 0.086 4.391 4.320 -0.025 0.000 0.197 22 K C 1.055 177.257 176.600 -0.663 0.000 1.041 22 K CA 0.552 56.357 56.287 -0.804 0.000 0.970 22 K CB -0.383 31.206 32.500 -1.518 0.000 0.773 22 K HN 0.360 nan 8.250 nan 0.000 0.479 23 G N 0.624 109.167 108.800 -0.427 0.000 2.159 23 G HA2 -0.305 3.640 3.960 -0.025 0.000 0.256 23 G HA3 -0.305 3.640 3.960 -0.025 0.000 0.256 23 G C 0.658 175.526 174.900 -0.054 0.000 0.977 23 G CA 0.431 45.427 45.100 -0.173 0.000 0.652 23 G HN 0.193 nan 8.290 nan 0.000 0.531 24 Y N -1.093 119.077 120.300 -0.217 0.000 2.153 24 Y HA 0.254 4.792 4.550 -0.020 0.000 0.289 24 Y C 1.590 177.485 175.900 -0.007 0.000 1.127 24 Y CA 0.160 57.977 58.100 -0.471 0.000 1.131 24 Y CB -0.413 37.377 38.460 -1.116 0.000 0.995 24 Y HN 0.332 nan 8.280 nan 0.000 0.505 25 W N 1.941 123.202 121.300 -0.065 0.000 2.332 25 W HA 0.360 5.003 4.660 -0.028 0.000 0.306 25 W C 0.910 177.426 176.519 -0.005 0.000 1.149 25 W CA -1.607 55.728 57.345 -0.017 0.000 1.271 25 W CB 0.137 29.579 29.460 -0.031 0.000 1.243 25 W HN 0.039 nan 8.180 nan 0.000 0.459 26 I N -0.896 119.798 120.570 0.207 0.000 3.976 26 I HA 0.191 4.347 4.170 -0.025 0.000 0.337 26 I C 0.052 176.224 176.117 0.091 0.000 1.359 26 I CA -0.228 61.148 61.300 0.126 0.000 1.098 26 I CB 0.052 38.118 38.000 0.109 0.000 1.027 26 I HN 0.222 nan 8.210 nan 0.000 0.394 27 D N 2.300 122.753 120.400 0.089 0.000 2.708 27 D HA -0.142 4.483 4.640 -0.025 0.000 0.236 27 D C -0.235 176.069 176.300 0.007 0.000 1.146 27 D CA 0.888 54.913 54.000 0.041 0.000 0.662 27 D CB -0.448 40.387 40.800 0.059 0.000 1.059 27 D HN 0.576 nan 8.370 nan 0.000 0.428 28 Q N -0.088 119.717 119.800 0.009 0.000 2.306 28 Q HA 0.447 4.772 4.340 -0.025 0.000 0.265 28 Q C -2.144 173.826 176.000 -0.051 0.000 1.022 28 Q CA -1.510 54.284 55.803 -0.014 0.000 0.853 28 Q CB 2.153 30.906 28.738 0.026 0.000 1.327 28 Q HN 0.076 nan 8.270 nan 0.000 0.449 29 P HA 0.106 nan 4.420 nan 0.000 0.272 29 P C 0.711 178.043 177.300 0.053 0.000 1.230 29 P CA -0.203 62.714 63.100 -0.306 0.000 0.788 29 P CB 0.973 32.439 31.700 -0.389 0.000 0.949 30 L N 0.886 122.300 121.223 0.318 0.000 2.261 30 L HA -0.192 4.133 4.340 -0.025 0.000 0.216 30 L C 2.479 179.519 176.870 0.282 0.000 1.114 30 L CA 2.227 57.229 54.840 0.271 0.000 0.777 30 L CB -1.203 40.971 42.059 0.191 0.000 0.910 30 L HN 0.536 nan 8.230 nan 0.000 0.440 31 T N -2.994 111.692 114.554 0.219 0.000 2.946 31 T HA -0.271 4.064 4.350 -0.025 0.000 0.271 31 T C 1.918 176.687 174.700 0.115 0.000 1.104 31 T CA 0.914 63.145 62.100 0.218 0.000 1.114 31 T CB -0.415 68.526 68.868 0.121 0.000 0.867 31 T HN 0.337 nan 8.240 nan 0.000 0.513 32 R N 0.957 121.519 120.500 0.104 0.000 2.140 32 R HA -0.146 4.179 4.340 -0.025 0.000 0.250 32 R C 2.260 178.613 176.300 0.087 0.000 1.150 32 R CA 2.028 58.174 56.100 0.078 0.000 0.966 32 R CB -0.713 29.644 30.300 0.094 0.000 0.869 32 R HN 0.537 nan 8.270 nan 0.000 0.445 33 I N 0.725 121.392 120.570 0.163 0.000 2.151 33 I HA -0.364 3.791 4.170 -0.025 0.000 0.243 33 I C 2.385 178.528 176.117 0.044 0.000 1.080 33 I CA 1.431 62.835 61.300 0.173 0.000 1.339 33 I CB -0.233 37.955 38.000 0.314 0.000 1.039 33 I HN 0.279 nan 8.210 nan 0.000 0.409 34 L N -0.469 120.694 121.223 -0.100 0.000 2.023 34 L HA -0.159 4.166 4.340 -0.025 0.000 0.205 34 L C 2.675 179.487 176.870 -0.098 0.000 1.073 34 L CA 1.533 56.268 54.840 -0.175 0.000 0.745 34 L CB -0.826 40.989 42.059 -0.407 0.000 0.900 34 L HN 0.241 nan 8.230 nan 0.000 0.435 35 T N -0.117 114.390 114.554 -0.080 0.000 2.597 35 T HA -0.238 4.098 4.350 -0.025 0.000 0.267 35 T C 1.918 176.557 174.700 -0.102 0.000 1.053 35 T CA 1.865 63.922 62.100 -0.071 0.000 1.165 35 T CB -0.418 68.426 68.868 -0.040 0.000 0.863 35 T HN 0.061 nan 8.240 nan 0.000 0.427 36 V N 1.206 121.063 119.914 -0.095 0.000 2.343 36 V HA -0.102 4.003 4.120 -0.025 0.000 0.247 36 V C 2.874 178.794 176.094 -0.290 0.000 1.051 36 V CA 1.973 64.188 62.300 -0.143 0.000 1.036 36 V CB -1.388 30.381 31.823 -0.089 0.000 0.654 36 V HN 0.644 nan 8.190 nan 0.000 0.451 37 G N -0.398 108.211 108.800 -0.317 0.000 2.422 37 G HA2 -0.193 3.752 3.960 -0.025 0.000 0.218 37 G HA3 -0.193 3.752 3.960 -0.025 0.000 0.218 37 G C 1.650 176.130 174.900 -0.700 0.000 1.146 37 G CA 1.187 45.865 45.100 -0.702 0.000 0.769 37 G HN 0.394 nan 8.290 nan 0.000 0.547 38 V N 0.272 120.000 119.914 -0.309 0.000 2.427 38 V HA -0.198 3.908 4.120 -0.025 0.000 0.248 38 V C 2.866 178.806 176.094 -0.257 0.000 1.051 38 V CA 2.065 64.229 62.300 -0.227 0.000 1.048 38 V CB -0.431 31.317 31.823 -0.126 0.000 0.666 38 V HN 0.414 nan 8.190 nan 0.000 0.456 39 Q N -0.185 119.468 119.800 -0.245 0.000 2.084 39 Q HA -0.154 4.171 4.340 -0.025 0.000 0.202 39 Q C 2.435 178.294 176.000 -0.235 0.000 0.978 39 Q CA 2.097 57.781 55.803 -0.198 0.000 0.844 39 Q CB -0.174 28.472 28.738 -0.154 0.000 0.898 39 Q HN 0.639 nan 8.270 nan 0.000 0.426 40 S N -0.130 115.347 115.700 -0.371 0.000 2.404 40 S HA -0.052 4.403 4.470 -0.025 0.000 0.223 40 S C 0.240 174.680 174.600 -0.267 0.000 1.040 40 S CA 0.881 58.886 58.200 -0.325 0.000 0.957 40 S CB 0.078 63.079 63.200 -0.331 0.000 0.826 40 S HN 0.600 nan 8.310 nan 0.000 0.491 41 H N -2.044 116.894 119.070 -0.220 0.000 2.806 41 H HA 0.361 4.903 4.556 -0.024 0.000 0.218 41 H C -2.818 172.384 175.328 -0.210 0.000 1.392 41 H CA -1.550 54.376 56.048 -0.202 0.000 1.358 41 H CB -0.553 29.064 29.762 -0.241 0.000 1.944 41 H HN -0.008 nan 8.280 nan 0.000 0.530 42 P HA -0.198 nan 4.420 nan 0.000 0.219 42 P C 0.521 177.665 177.300 -0.260 0.000 1.146 42 P CA 1.442 64.366 63.100 -0.293 0.000 0.808 42 P CB 0.277 31.667 31.700 -0.516 0.000 0.779 43 H N -1.697 117.436 119.070 0.105 0.000 2.586 43 H HA 0.267 4.809 4.556 -0.025 0.000 0.273 43 H C 0.631 176.031 175.328 0.119 0.000 0.997 43 H CA -0.107 55.999 56.048 0.096 0.000 1.177 43 H CB 0.037 29.831 29.762 0.053 0.000 1.471 43 H HN 0.078 nan 8.280 nan 0.000 0.538 44 S N 1.376 117.215 115.700 0.232 0.000 2.568 44 S HA 0.081 4.536 4.470 -0.025 0.000 0.282 44 S C 0.727 175.486 174.600 0.264 0.000 1.338 44 S CA -0.387 57.934 58.200 0.201 0.000 1.045 44 S CB 0.653 63.912 63.200 0.099 0.000 0.873 44 S HN 0.215 nan 8.310 nan 0.000 0.516 45 L N 2.532 123.841 121.223 0.145 0.000 2.410 45 L HA 0.199 4.524 4.340 -0.025 0.000 0.273 45 L C 1.158 178.029 176.870 0.003 0.000 1.152 45 L CA -0.328 54.547 54.840 0.058 0.000 0.855 45 L CB 0.490 42.557 42.059 0.012 0.000 1.129 45 L HN 0.874 nan 8.230 nan 0.000 0.463 46 A N 5.356 128.037 122.820 -0.232 0.000 1.963 46 A HA 0.401 4.706 4.320 -0.025 0.000 0.207 46 A C 0.725 178.126 177.584 -0.304 0.000 1.243 46 A CA 0.551 52.264 52.037 -0.539 0.000 0.728 46 A CB 0.339 18.724 19.000 -1.024 0.000 0.895 46 A HN 0.583 nan 8.150 nan 0.000 0.467 47 I N 0.319 120.762 120.570 -0.212 0.000 2.569 47 I HA 0.409 4.564 4.170 -0.025 0.000 0.290 47 I C -1.442 174.607 176.117 -0.113 0.000 1.088 47 I CA -0.348 60.863 61.300 -0.149 0.000 1.047 47 I CB 2.229 40.173 38.000 -0.094 0.000 1.237 47 I HN 0.043 nan 8.210 nan 0.000 0.421 48 I N 5.433 125.921 120.570 -0.136 0.000 2.362 48 I HA 0.364 4.519 4.170 -0.025 0.000 0.289 48 I C -0.738 175.297 176.117 -0.138 0.000 0.994 48 I CA -0.487 60.697 61.300 -0.195 0.000 1.158 48 I CB 1.796 39.552 38.000 -0.407 0.000 1.315 48 I HN 0.563 nan 8.210 nan 0.000 0.451 49 C N 6.735 125.988 119.300 -0.079 0.000 2.547 49 C HA 0.696 5.141 4.460 -0.025 0.000 0.327 49 C C 1.047 176.040 174.990 0.004 0.000 1.076 49 C CA 0.516 59.524 59.018 -0.017 0.000 1.390 49 C CB -0.805 26.950 27.740 0.024 0.000 1.918 49 C HN 1.134 nan 8.230 nan 0.000 0.438 50 G N 5.311 114.131 108.800 0.033 0.000 2.646 50 G HA2 -0.278 3.668 3.960 -0.025 0.000 0.324 50 G HA3 -0.278 3.668 3.960 -0.025 0.000 0.324 50 G C 0.883 175.839 174.900 0.093 0.000 1.195 50 G CA 0.895 46.040 45.100 0.075 0.000 0.976 50 G HN 0.685 nan 8.290 nan 0.000 0.546 51 E N 1.512 121.750 120.200 0.063 0.000 2.385 51 E HA 0.092 4.427 4.350 -0.025 0.000 0.194 51 E C 1.498 178.123 176.600 0.041 0.000 1.013 51 E CA 0.280 56.716 56.400 0.061 0.000 0.866 51 E CB 0.174 29.902 29.700 0.047 0.000 0.832 51 E HN 0.443 nan 8.360 nan 0.000 0.500 52 R N 1.078 121.593 120.500 0.025 0.000 2.441 52 R HA 0.225 4.550 4.340 -0.025 0.000 0.284 52 R C 0.160 176.453 176.300 -0.011 0.000 1.070 52 R CA 0.251 56.359 56.100 0.014 0.000 1.047 52 R CB 0.722 31.034 30.300 0.020 0.000 1.016 52 R HN -0.063 nan 8.270 nan 0.000 0.477 53 Q N 2.849 122.645 119.800 -0.007 0.000 2.290 53 Q HA 0.371 4.696 4.340 -0.025 0.000 0.269 53 Q C -1.125 174.867 176.000 -0.013 0.000 1.016 53 Q CA -0.461 55.327 55.803 -0.025 0.000 0.754 53 Q CB 2.187 30.916 28.738 -0.015 0.000 1.247 53 Q HN 0.338 nan 8.270 nan 0.000 0.451 54 L N 1.991 123.194 121.223 -0.033 0.000 2.313 54 L HA 0.465 4.791 4.340 -0.025 0.000 0.283 54 L C 0.499 177.334 176.870 -0.057 0.000 1.013 54 L CA -0.655 54.166 54.840 -0.033 0.000 0.816 54 L CB 1.701 43.736 42.059 -0.039 0.000 1.236 54 L HN 0.649 nan 8.230 nan 0.000 0.419 55 S N 1.093 116.788 115.700 -0.008 0.000 2.645 55 S HA 0.210 4.665 4.470 -0.025 0.000 0.266 55 S C 1.029 175.607 174.600 -0.037 0.000 1.258 55 S CA -0.388 57.830 58.200 0.031 0.000 0.990 55 S CB 0.584 63.856 63.200 0.120 0.000 0.967 55 S HN 0.461 nan 8.310 nan 0.000 0.556 56 Y N 0.223 120.513 120.300 -0.016 0.000 2.114 56 Y HA -0.136 4.398 4.550 -0.026 0.000 0.282 56 Y C 2.263 178.106 175.900 -0.096 0.000 1.165 56 Y CA 1.772 59.839 58.100 -0.055 0.000 1.148 56 Y CB -0.460 37.987 38.460 -0.022 0.000 0.972 56 Y HN 0.684 nan 8.280 nan 0.000 0.504 57 I N -0.114 120.481 120.570 0.042 0.000 2.315 57 I HA -0.282 3.873 4.170 -0.025 0.000 0.248 57 I C 1.946 178.055 176.117 -0.013 0.000 1.117 57 I CA 1.533 62.816 61.300 -0.027 0.000 1.404 57 I CB -0.134 37.809 38.000 -0.095 0.000 1.071 57 I HN 0.297 nan 8.210 nan 0.000 0.419 58 E N 0.218 120.419 120.200 0.002 0.000 2.072 58 E HA -0.254 4.081 4.350 -0.025 0.000 0.191 58 E C 2.043 178.633 176.600 -0.017 0.000 0.985 58 E CA 1.237 57.640 56.400 0.004 0.000 0.801 58 E CB -0.200 29.510 29.700 0.016 0.000 0.750 58 E HN 0.367 nan 8.360 nan 0.000 0.452 59 L N 1.776 122.966 121.223 -0.054 0.000 2.042 59 L HA -0.202 4.123 4.340 -0.025 0.000 0.210 59 L C 1.833 178.658 176.870 -0.075 0.000 1.076 59 L CA 2.060 56.855 54.840 -0.075 0.000 0.749 59 L CB -0.514 41.442 42.059 -0.172 0.000 0.893 59 L HN 0.013 nan 8.230 nan 0.000 0.432 60 D N -0.763 119.584 120.400 -0.087 0.000 2.084 60 D HA -0.249 4.376 4.640 -0.025 0.000 0.194 60 D C 2.413 178.699 176.300 -0.024 0.000 0.990 60 D CA 1.535 55.489 54.000 -0.076 0.000 0.826 60 D CB -0.121 40.638 40.800 -0.069 0.000 0.971 60 D HN 0.316 nan 8.370 nan 0.000 0.453 61 R N -0.261 120.233 120.500 -0.010 0.000 2.073 61 R HA -0.081 4.244 4.340 -0.025 0.000 0.234 61 R C 2.508 178.817 176.300 0.014 0.000 1.134 61 R CA 1.139 57.244 56.100 0.009 0.000 0.952 61 R CB -0.339 29.968 30.300 0.011 0.000 0.850 61 R HN 0.260 nan 8.270 nan 0.000 0.433 62 L N 0.635 121.866 121.223 0.013 0.000 2.046 62 L HA -0.164 4.161 4.340 -0.025 0.000 0.208 62 L C 2.669 179.554 176.870 0.025 0.000 1.077 62 L CA 1.653 56.506 54.840 0.022 0.000 0.747 62 L CB -0.495 41.581 42.059 0.029 0.000 0.896 62 L HN 0.359 nan 8.230 nan 0.000 0.432 63 S N -1.760 113.957 115.700 0.028 0.000 2.383 63 S HA -0.158 4.297 4.470 -0.025 0.000 0.227 63 S C 1.958 176.564 174.600 0.010 0.000 1.026 63 S CA 1.456 59.678 58.200 0.036 0.000 0.981 63 S CB -0.769 62.482 63.200 0.085 0.000 0.818 63 S HN 0.311 nan 8.310 nan 0.000 0.472 64 T N 3.179 117.748 114.554 0.024 0.000 2.684 64 T HA -0.096 4.239 4.350 -0.025 0.000 0.267 64 T C 1.764 176.464 174.700 0.000 0.000 1.036 64 T CA 1.667 63.795 62.100 0.046 0.000 1.148 64 T CB -0.668 68.255 68.868 0.092 0.000 0.863 64 T HN 0.431 nan 8.240 nan 0.000 0.436 65 N N 1.304 120.005 118.700 0.002 0.000 2.036 65 N HA -0.087 4.638 4.740 -0.025 0.000 0.195 65 N C 1.721 177.200 175.510 -0.052 0.000 1.037 65 N CA 0.878 53.917 53.050 -0.018 0.000 0.855 65 N CB -0.870 37.614 38.487 -0.006 0.000 1.033 65 N HN 0.211 nan 8.380 nan 0.000 0.423 66 L N 1.022 122.228 121.223 -0.028 0.000 2.012 66 L HA -0.055 4.270 4.340 -0.025 0.000 0.210 66 L C 2.085 178.891 176.870 -0.108 0.000 1.073 66 L CA 1.754 56.586 54.840 -0.012 0.000 0.748 66 L CB -1.137 40.932 42.059 0.017 0.000 0.891 66 L HN 0.180 nan 8.230 nan 0.000 0.431 67 A N -0.904 121.788 122.820 -0.213 0.000 1.892 67 A HA -0.300 4.006 4.320 -0.025 0.000 0.218 67 A C 2.390 179.573 177.584 -0.668 0.000 1.188 67 A CA 2.982 54.727 52.037 -0.487 0.000 0.631 67 A CB -1.558 17.059 19.000 -0.639 0.000 0.822 67 A HN 0.659 nan 8.150 nan 0.000 0.447 68 T N -1.747 112.523 114.554 -0.472 0.000 2.759 68 T HA -0.204 4.131 4.350 -0.025 0.000 0.269 68 T C 1.880 176.448 174.700 -0.221 0.000 1.042 68 T CA 1.547 63.482 62.100 -0.274 0.000 1.140 68 T CB -0.422 68.432 68.868 -0.024 0.000 0.864 68 T HN 0.588 nan 8.240 nan 0.000 0.455 69 R N 0.717 121.095 120.500 -0.202 0.000 2.115 69 R HA 0.252 4.577 4.340 -0.025 0.000 0.226 69 R C 2.612 178.848 176.300 -0.108 0.000 1.100 69 R CA 1.005 56.971 56.100 -0.222 0.000 0.980 69 R CB -0.536 29.567 30.300 -0.328 0.000 0.875 69 R HN 0.388 nan 8.270 nan 0.000 0.445 70 L N 0.214 121.400 121.223 -0.061 0.000 2.056 70 L HA -0.068 4.257 4.340 -0.025 0.000 0.207 70 L C 2.705 179.526 176.870 -0.081 0.000 1.078 70 L CA 1.123 55.950 54.840 -0.022 0.000 0.749 70 L CB -0.625 41.395 42.059 -0.065 0.000 0.901 70 L HN 0.202 nan 8.230 nan 0.000 0.433 71 A N 0.009 122.724 122.820 -0.175 0.000 1.877 71 A HA -0.272 4.033 4.320 -0.025 0.000 0.216 71 A C 2.279 179.815 177.584 -0.079 0.000 1.186 71 A CA 1.915 53.880 52.037 -0.121 0.000 0.620 71 A CB -0.593 18.336 19.000 -0.118 0.000 0.822 71 A HN 0.470 nan 8.150 nan 0.000 0.443 72 E N -0.347 119.793 120.200 -0.101 0.000 2.160 72 E HA -0.208 4.127 4.350 -0.025 0.000 0.195 72 E C 1.028 177.592 176.600 -0.060 0.000 0.991 72 E CA 1.153 57.501 56.400 -0.088 0.000 0.810 72 E CB 0.015 29.641 29.700 -0.123 0.000 0.742 72 E HN 0.295 nan 8.360 nan 0.000 0.466 73 K N -0.656 119.719 120.400 -0.042 0.000 2.505 73 K HA 0.056 4.361 4.320 -0.025 0.000 0.192 73 K C 0.905 177.512 176.600 0.010 0.000 1.025 73 K CA 0.739 57.028 56.287 0.003 0.000 1.086 73 K CB 0.596 33.136 32.500 0.066 0.000 0.840 73 K HN 0.325 nan 8.250 nan 0.000 0.514 74 G N 1.394 110.190 108.800 -0.007 0.000 2.136 74 G HA2 -0.243 3.702 3.960 -0.025 0.000 0.242 74 G HA3 -0.243 3.702 3.960 -0.025 0.000 0.242 74 G C -0.063 174.839 174.900 0.004 0.000 0.989 74 G CA -0.142 44.958 45.100 0.000 0.000 0.682 74 G HN 0.250 nan 8.290 nan 0.000 0.522 75 L N 0.434 121.655 121.223 -0.003 0.000 2.264 75 L HA 0.682 5.007 4.340 -0.025 0.000 0.289 75 L C 1.041 177.900 176.870 -0.018 0.000 1.044 75 L CA 0.262 55.098 54.840 -0.006 0.000 0.807 75 L CB 1.110 43.165 42.059 -0.006 0.000 1.192 75 L HN 0.377 nan 8.230 nan 0.000 0.425 76 G N 2.923 111.720 108.800 -0.004 0.000 2.635 76 G HA2 0.204 4.149 3.960 -0.025 0.000 0.194 76 G HA3 0.204 4.149 3.960 -0.025 0.000 0.194 76 G C -1.214 173.693 174.900 0.011 0.000 1.198 76 G CA -0.748 44.354 45.100 0.003 0.000 0.972 76 G HN 0.349 nan 8.290 nan 0.000 0.520 77 K N 0.716 121.129 120.400 0.022 0.000 2.447 77 K HA 0.378 4.683 4.320 -0.025 0.000 0.281 77 K C 1.108 177.725 176.600 0.028 0.000 1.031 77 K CA 1.351 57.652 56.287 0.024 0.000 1.019 77 K CB 0.717 33.235 32.500 0.030 0.000 0.918 77 K HN 1.491 nan 8.250 nan 0.000 0.476 78 G N 2.756 111.573 108.800 0.029 0.000 2.213 78 G HA2 -0.194 3.752 3.960 -0.025 0.000 0.236 78 G HA3 -0.194 3.752 3.960 -0.025 0.000 0.236 78 G C -0.184 174.743 174.900 0.045 0.000 0.991 78 G CA -0.124 45.002 45.100 0.044 0.000 0.629 78 G HN 0.637 nan 8.290 nan 0.000 0.517 79 D N 1.029 121.447 120.400 0.030 0.000 2.277 79 D HA 0.624 5.249 4.640 -0.025 0.000 0.250 79 D C 0.809 177.125 176.300 0.027 0.000 1.032 79 D CA 0.803 54.823 54.000 0.032 0.000 0.947 79 D CB 1.539 42.352 40.800 0.022 0.000 1.159 79 D HN 0.474 nan 8.370 nan 0.000 0.460 80 T N -2.847 111.734 114.554 0.045 0.000 2.930 80 T HA 0.826 5.161 4.350 -0.025 0.000 0.290 80 T C -0.723 174.004 174.700 0.045 0.000 1.052 80 T CA -0.944 61.189 62.100 0.055 0.000 1.017 80 T CB 1.925 70.861 68.868 0.114 0.000 1.137 80 T HN 0.413 nan 8.240 nan 0.000 0.511 81 A N 1.083 123.932 122.820 0.047 0.000 2.475 81 A HA 0.772 5.077 4.320 -0.025 0.000 0.301 81 A C -1.491 176.131 177.584 0.063 0.000 1.059 81 A CA -0.870 51.190 52.037 0.038 0.000 0.710 81 A CB 1.685 20.688 19.000 0.004 0.000 1.288 81 A HN 0.992 nan 8.150 nan 0.000 0.408 82 L N 2.436 123.701 121.223 0.070 0.000 2.305 82 L HA 0.749 5.074 4.340 -0.025 0.000 0.284 82 L C -1.214 175.709 176.870 0.088 0.000 1.013 82 L CA -0.305 54.592 54.840 0.094 0.000 0.819 82 L CB 1.635 43.781 42.059 0.145 0.000 1.227 82 L HN 0.441 nan 8.230 nan 0.000 0.417 83 V N 5.137 125.104 119.914 0.088 0.000 2.540 83 V HA 0.526 4.631 4.120 -0.025 0.000 0.302 83 V C -0.537 175.645 176.094 0.147 0.000 1.035 83 V CA -0.535 61.816 62.300 0.085 0.000 0.873 83 V CB 1.624 33.470 31.823 0.038 0.000 0.992 83 V HN 0.811 nan 8.190 nan 0.000 0.428 84 Q N 4.899 124.796 119.800 0.162 0.000 2.490 84 Q HA 0.648 4.973 4.340 -0.025 0.000 0.255 84 Q C -2.000 174.168 176.000 0.280 0.000 0.997 84 Q CA -0.324 55.610 55.803 0.217 0.000 0.709 84 Q CB 1.419 30.258 28.738 0.169 0.000 1.255 84 Q HN 0.737 nan 8.270 nan 0.000 0.486 85 L N 4.577 125.968 121.223 0.280 0.000 2.354 85 L HA 0.709 5.034 4.340 -0.025 0.000 0.264 85 L C -2.143 174.724 176.870 -0.005 0.000 1.008 85 L CA -2.079 52.874 54.840 0.188 0.000 0.819 85 L CB 2.224 44.385 42.059 0.169 0.000 1.339 85 L HN 0.553 nan 8.230 nan 0.000 0.420 86 P HA 0.104 nan 4.420 nan 0.000 0.297 86 P C -0.897 176.214 177.300 -0.314 0.000 1.303 86 P CA -0.527 62.207 63.100 -0.609 0.000 0.753 86 P CB 0.506 31.688 31.700 -0.864 0.000 1.281 87 N N -0.392 118.144 118.700 -0.274 0.000 2.971 87 N HA 0.203 4.928 4.740 -0.025 0.000 0.294 87 N C -0.304 175.155 175.510 -0.084 0.000 1.210 87 N CA 0.037 52.974 53.050 -0.188 0.000 1.157 87 N CB -1.055 37.348 38.487 -0.140 0.000 1.450 87 N HN 0.183 nan 8.380 nan 0.000 0.527 88 V N -2.711 117.174 119.914 -0.047 0.000 3.074 88 V HA 0.747 4.852 4.120 -0.025 0.000 0.314 88 V C 1.238 177.405 176.094 0.122 0.000 1.117 88 V CA -1.007 61.309 62.300 0.026 0.000 1.014 88 V CB 1.354 33.176 31.823 -0.002 0.000 1.057 88 V HN 0.114 nan 8.190 nan 0.000 0.438 89 A N 0.067 122.971 122.820 0.142 0.000 1.948 89 A HA -0.156 4.149 4.320 -0.025 0.000 0.220 89 A C 1.724 179.431 177.584 0.205 0.000 1.177 89 A CA 2.325 54.489 52.037 0.211 0.000 0.636 89 A CB -0.864 18.209 19.000 0.121 0.000 0.815 89 A HN 1.061 nan 8.150 nan 0.000 0.449 90 E N -1.037 119.236 120.200 0.122 0.000 2.209 90 E HA -0.177 4.158 4.350 -0.025 0.000 0.196 90 E C 1.478 178.111 176.600 0.054 0.000 0.993 90 E CA 1.131 57.582 56.400 0.085 0.000 0.819 90 E CB -0.517 29.219 29.700 0.060 0.000 0.745 90 E HN 0.722 nan 8.360 nan 0.000 0.477 91 F N -0.121 119.759 119.950 -0.117 0.000 2.091 91 F HA -0.303 4.211 4.527 -0.022 0.000 0.299 91 F C 1.560 177.197 175.800 -0.272 0.000 1.103 91 F CA 1.625 59.455 58.000 -0.284 0.000 1.228 91 F CB -0.276 38.402 39.000 -0.536 0.000 0.984 91 F HN 0.066 nan 8.300 nan 0.000 0.477 92 Y N -0.110 120.232 120.300 0.070 0.000 2.337 92 Y HA -0.037 4.496 4.550 -0.028 0.000 0.293 92 Y C 2.362 178.350 175.900 0.145 0.000 1.123 92 Y CA 1.091 59.241 58.100 0.083 0.000 1.201 92 Y CB -0.716 37.903 38.460 0.265 0.000 1.011 92 Y HN 0.050 nan 8.280 nan 0.000 0.545 93 I N -0.934 119.770 120.570 0.224 0.000 2.163 93 I HA -0.289 3.866 4.170 -0.025 0.000 0.243 93 I C 2.121 178.282 176.117 0.074 0.000 1.085 93 I CA 1.185 62.579 61.300 0.155 0.000 1.347 93 I CB -0.613 37.446 38.000 0.098 0.000 1.044 93 I HN 0.033 nan 8.210 nan 0.000 0.408 94 V N 0.510 120.408 119.914 -0.027 0.000 2.358 94 V HA -0.290 3.815 4.120 -0.025 0.000 0.246 94 V C 2.288 178.305 176.094 -0.127 0.000 1.047 94 V CA 1.823 64.069 62.300 -0.089 0.000 1.035 94 V CB -0.695 31.049 31.823 -0.132 0.000 0.658 94 V HN 0.329 nan 8.190 nan 0.000 0.452 95 F N 0.585 120.257 119.950 -0.464 0.000 2.095 95 F HA -0.187 4.327 4.527 -0.022 0.000 0.298 95 F C 2.063 177.617 175.800 -0.410 0.000 1.104 95 F CA 1.545 59.194 58.000 -0.584 0.000 1.232 95 F CB -0.643 37.825 39.000 -0.887 0.000 0.987 95 F HN 0.146 nan 8.300 nan 0.000 0.475 96 F N -0.071 119.761 119.950 -0.196 0.000 2.234 96 F HA -0.071 4.441 4.527 -0.025 0.000 0.299 96 F C 2.514 178.207 175.800 -0.179 0.000 1.087 96 F CA 0.901 58.770 58.000 -0.219 0.000 1.340 96 F CB -0.903 38.054 39.000 -0.072 0.000 1.031 96 F HN 0.055 nan 8.300 nan 0.000 0.500 97 A N 0.219 123.053 122.820 0.022 0.000 1.902 97 A HA -0.149 4.156 4.320 -0.025 0.000 0.217 97 A C 2.161 179.674 177.584 -0.118 0.000 1.181 97 A CA 1.450 53.458 52.037 -0.048 0.000 0.623 97 A CB -0.951 18.018 19.000 -0.051 0.000 0.818 97 A HN 0.399 nan 8.150 nan 0.000 0.443 98 L N -0.824 120.305 121.223 -0.158 0.000 2.072 98 L HA -0.092 4.233 4.340 -0.025 0.000 0.205 98 L C 2.528 179.289 176.870 -0.182 0.000 1.079 98 L CA 0.667 55.406 54.840 -0.168 0.000 0.752 98 L CB -0.478 41.483 42.059 -0.162 0.000 0.906 98 L HN 0.357 nan 8.230 nan 0.000 0.436 99 L N -0.153 120.901 121.223 -0.282 0.000 2.012 99 L HA -0.267 4.058 4.340 -0.025 0.000 0.210 99 L C 2.647 179.499 176.870 -0.029 0.000 1.073 99 L CA 1.581 56.300 54.840 -0.202 0.000 0.748 99 L CB -0.535 41.316 42.059 -0.347 0.000 0.891 99 L HN 0.217 nan 8.230 nan 0.000 0.431 100 K N -0.063 120.338 120.400 0.001 0.000 2.063 100 K HA -0.152 4.153 4.320 -0.025 0.000 0.208 100 K C 2.070 178.752 176.600 0.135 0.000 1.048 100 K CA 1.489 57.835 56.287 0.098 0.000 0.928 100 K CB -0.263 32.311 32.500 0.124 0.000 0.713 100 K HN 0.310 nan 8.250 nan 0.000 0.442 101 A N 0.140 122.934 122.820 -0.043 0.000 2.123 101 A HA 0.148 4.453 4.320 -0.025 0.000 0.214 101 A C 1.458 179.050 177.584 0.014 0.000 1.152 101 A CA 0.971 52.948 52.037 -0.100 0.000 0.728 101 A CB -0.251 18.600 19.000 -0.248 0.000 0.814 101 A HN 0.433 nan 8.150 nan 0.000 0.464 102 G N -1.581 107.226 108.800 0.013 0.000 2.132 102 G HA2 -0.166 3.779 3.960 -0.025 0.000 0.234 102 G HA3 -0.166 3.779 3.960 -0.025 0.000 0.234 102 G C 0.033 174.924 174.900 -0.016 0.000 0.989 102 G CA 0.111 45.222 45.100 0.018 0.000 0.676 102 G HN 0.807 nan 8.290 nan 0.000 0.522 103 V N 1.037 120.922 119.914 -0.047 0.000 2.407 103 V HA 0.472 4.577 4.120 -0.025 0.000 0.278 103 V C 0.979 177.025 176.094 -0.081 0.000 1.037 103 V CA -0.755 61.513 62.300 -0.053 0.000 0.900 103 V CB 1.783 33.574 31.823 -0.053 0.000 0.983 103 V HN 0.220 nan 8.190 nan 0.000 0.459 104 V N 6.377 126.235 119.914 -0.093 0.000 2.439 104 V HA 0.182 4.287 4.120 -0.025 0.000 0.271 104 V C 0.235 176.280 176.094 -0.083 0.000 1.040 104 V CA 0.135 62.330 62.300 -0.174 0.000 1.002 104 V CB 1.432 33.063 31.823 -0.319 0.000 1.000 104 V HN 0.626 nan 8.190 nan 0.000 0.477 105 V N 7.547 127.442 119.914 -0.031 0.000 2.532 105 V HA 0.581 4.686 4.120 -0.025 0.000 0.295 105 V C -0.415 175.790 176.094 0.186 0.000 1.041 105 V CA -0.637 61.709 62.300 0.077 0.000 0.926 105 V CB 1.774 33.639 31.823 0.071 0.000 0.992 105 V HN 0.768 nan 8.190 nan 0.000 0.457 106 L N 6.484 127.810 121.223 0.171 0.000 2.287 106 L HA 0.598 4.923 4.340 -0.025 0.000 0.287 106 L C -0.407 176.497 176.870 0.056 0.000 1.022 106 L CA -0.499 54.407 54.840 0.109 0.000 0.814 106 L CB 1.169 43.194 42.059 -0.058 0.000 1.217 106 L HN 0.639 nan 8.230 nan 0.000 0.420 107 N N 5.115 123.866 118.700 0.085 0.000 2.437 107 N HA 0.306 5.031 4.740 -0.025 0.000 0.243 107 N C -0.115 175.444 175.510 0.082 0.000 1.041 107 N CA -0.184 52.936 53.050 0.116 0.000 0.940 107 N CB 1.662 40.259 38.487 0.183 0.000 1.133 107 N HN 0.663 nan 8.380 nan 0.000 0.506 108 A N 2.783 125.680 122.820 0.128 0.000 2.386 108 A HA 0.316 4.621 4.320 -0.025 0.000 0.248 108 A C 0.652 178.369 177.584 0.222 0.000 1.082 108 A CA -0.437 51.772 52.037 0.286 0.000 0.789 108 A CB 0.286 19.542 19.000 0.427 0.000 1.025 108 A HN 0.676 nan 8.150 nan 0.000 0.490 109 L N 1.343 122.644 121.223 0.130 0.000 2.456 109 L HA -0.011 4.314 4.340 -0.025 0.000 0.272 109 L C 1.204 178.080 176.870 0.011 0.000 1.189 109 L CA 0.018 54.776 54.840 -0.137 0.000 0.846 109 L CB 0.169 41.892 42.059 -0.561 0.000 1.111 109 L HN 0.946 nan 8.230 nan 0.000 0.475 110 Y N 1.750 122.026 120.300 -0.040 0.000 2.333 110 Y HA -0.266 4.269 4.550 -0.026 0.000 0.290 110 Y C 2.596 178.586 175.900 0.150 0.000 1.144 110 Y CA 1.713 59.861 58.100 0.080 0.000 1.228 110 Y CB 0.089 38.584 38.460 0.057 0.000 0.985 110 Y HN 0.779 nan 8.280 nan 0.000 0.542 111 S N -1.584 114.135 115.700 0.030 0.000 2.515 111 S HA -0.074 4.381 4.470 -0.025 0.000 0.231 111 S C 0.468 175.083 174.600 0.024 0.000 0.987 111 S CA -0.012 58.176 58.200 -0.021 0.000 0.936 111 S CB -0.960 62.218 63.200 -0.038 0.000 0.766 111 S HN 0.540 nan 8.310 nan 0.000 0.528 112 H N 1.136 120.247 119.070 0.069 0.000 2.771 112 H HA 0.424 4.965 4.556 -0.024 0.000 0.364 112 H C 0.731 176.043 175.328 -0.026 0.000 1.133 112 H CA -0.326 55.740 56.048 0.029 0.000 1.423 112 H CB 0.547 30.354 29.762 0.074 0.000 1.425 112 H HN 0.245 nan 8.280 nan 0.000 0.606 113 R N 0.737 121.273 120.500 0.061 0.000 3.055 113 R HA 0.101 4.426 4.340 -0.025 0.000 0.231 113 R C 1.094 177.262 176.300 -0.220 0.000 1.443 113 R CA -0.730 55.335 56.100 -0.058 0.000 1.063 113 R CB 0.609 30.893 30.300 -0.026 0.000 1.514 113 R HN 0.570 nan 8.270 nan 0.000 0.510 114 Q N 0.051 119.682 119.800 -0.281 0.000 2.112 114 Q HA -0.252 4.074 4.340 -0.025 0.000 0.206 114 Q C 1.692 177.616 176.000 -0.128 0.000 0.987 114 Q CA 2.025 57.610 55.803 -0.362 0.000 0.858 114 Q CB -0.398 28.239 28.738 -0.168 0.000 0.905 114 Q HN 0.497 nan 8.270 nan 0.000 0.420 115 Y N 1.306 121.502 120.300 -0.173 0.000 2.128 115 Y HA -0.277 4.257 4.550 -0.026 0.000 0.284 115 Y C 1.729 177.458 175.900 -0.285 0.000 1.154 115 Y CA 2.017 60.019 58.100 -0.164 0.000 1.149 115 Y CB -0.060 38.316 38.460 -0.140 0.000 0.976 115 Y HN 0.087 nan 8.280 nan 0.000 0.505 116 E N 0.173 120.070 120.200 -0.506 0.000 2.046 116 E HA -0.131 4.205 4.350 -0.025 0.000 0.190 116 E C 2.300 178.249 176.600 -1.086 0.000 0.982 116 E CA 1.491 57.298 56.400 -0.989 0.000 0.800 116 E CB -0.491 28.616 29.700 -0.987 0.000 0.756 116 E HN 0.479 nan 8.360 nan 0.000 0.449 117 L N 1.011 121.914 121.223 -0.532 0.000 2.042 117 L HA -0.222 4.103 4.340 -0.025 0.000 0.210 117 L C 2.135 179.001 176.870 -0.006 0.000 1.076 117 L CA 0.948 55.681 54.840 -0.178 0.000 0.749 117 L CB -0.563 41.368 42.059 -0.215 0.000 0.893 117 L HN 0.205 nan 8.230 nan 0.000 0.432 118 N N 0.276 118.979 118.700 0.004 0.000 2.069 118 N HA -0.180 4.545 4.740 -0.025 0.000 0.191 118 N C 1.859 177.297 175.510 -0.119 0.000 1.031 118 N CA 1.738 54.815 53.050 0.045 0.000 0.852 118 N CB -0.176 38.345 38.487 0.056 0.000 1.018 118 N HN 0.340 nan 8.380 nan 0.000 0.423 119 A N 0.428 123.039 122.820 -0.349 0.000 1.933 119 A HA -0.055 4.250 4.320 -0.025 0.000 0.218 119 A C 2.161 179.664 177.584 -0.135 0.000 1.175 119 A CA 0.891 52.724 52.037 -0.340 0.000 0.628 119 A CB -0.931 17.716 19.000 -0.588 0.000 0.814 119 A HN 0.307 nan 8.150 nan 0.000 0.444 120 F N -0.224 119.644 119.950 -0.137 0.000 2.102 120 F HA -0.152 4.360 4.527 -0.026 0.000 0.298 120 F C 2.242 178.013 175.800 -0.048 0.000 1.105 120 F CA 0.875 58.815 58.000 -0.100 0.000 1.239 120 F CB -0.340 38.612 39.000 -0.079 0.000 0.991 120 F HN 0.122 nan 8.300 nan 0.000 0.474 121 I N 0.449 121.128 120.570 0.182 0.000 2.163 121 I HA -0.335 3.820 4.170 -0.025 0.000 0.243 121 I C 2.502 178.658 176.117 0.066 0.000 1.085 121 I CA 1.472 62.844 61.300 0.120 0.000 1.347 121 I CB -0.446 37.623 38.000 0.115 0.000 1.044 121 I HN 0.085 nan 8.210 nan 0.000 0.408 122 K N 0.673 121.092 120.400 0.031 0.000 2.097 122 K HA -0.244 4.061 4.320 -0.025 0.000 0.206 122 K C 2.134 178.752 176.600 0.031 0.000 1.049 122 K CA 1.548 57.842 56.287 0.011 0.000 0.933 122 K CB 0.014 32.501 32.500 -0.022 0.000 0.717 122 K HN 0.369 nan 8.250 nan 0.000 0.442 123 Q N 0.097 119.927 119.800 0.049 0.000 2.049 123 Q HA -0.066 4.259 4.340 -0.025 0.000 0.198 123 Q C 2.081 178.157 176.000 0.127 0.000 0.971 123 Q CA 1.662 57.509 55.803 0.074 0.000 0.833 123 Q CB 0.063 28.844 28.738 0.071 0.000 0.896 123 Q HN 0.557 nan 8.270 nan 0.000 0.434 124 I N -3.125 117.497 120.570 0.087 0.000 3.968 124 I HA 0.131 4.286 4.170 -0.025 0.000 0.328 124 I C -0.442 175.741 176.117 0.110 0.000 1.290 124 I CA -0.139 61.222 61.300 0.101 0.000 1.163 124 I CB 0.315 38.327 38.000 0.020 0.000 1.024 124 I HN 0.053 nan 8.210 nan 0.000 0.413 125 Q N 2.331 122.183 119.800 0.086 0.000 2.447 125 Q HA -0.118 4.207 4.340 -0.025 0.000 0.348 125 Q C -2.065 173.976 176.000 0.069 0.000 1.421 125 Q CA -0.131 55.713 55.803 0.068 0.000 0.978 125 Q CB -1.435 27.341 28.738 0.063 0.000 1.191 125 Q HN 0.476 nan 8.270 nan 0.000 0.371 126 P HA -0.015 nan 4.420 nan 0.000 0.271 126 P C -0.089 177.240 177.300 0.050 0.000 1.216 126 P CA 0.177 63.317 63.100 0.066 0.000 0.771 126 P CB 0.844 32.590 31.700 0.077 0.000 0.864 127 K N 1.043 121.467 120.400 0.040 0.000 2.400 127 K HA 0.110 4.415 4.320 -0.025 0.000 0.194 127 K C 0.447 177.058 176.600 0.018 0.000 1.033 127 K CA 0.233 56.539 56.287 0.031 0.000 1.021 127 K CB 0.066 32.584 32.500 0.029 0.000 0.808 127 K HN 0.306 nan 8.250 nan 0.000 0.505 128 L N 1.006 122.235 121.223 0.011 0.000 2.410 128 L HA 0.446 4.772 4.340 -0.025 0.000 0.270 128 L C -1.720 175.149 176.870 -0.002 0.000 0.983 128 L CA -0.981 53.849 54.840 -0.018 0.000 0.822 128 L CB 1.648 43.682 42.059 -0.041 0.000 1.285 128 L HN -0.160 nan 8.230 nan 0.000 0.409 129 L N 6.198 127.412 121.223 -0.016 0.000 2.356 129 L HA 0.686 5.011 4.340 -0.025 0.000 0.277 129 L C -1.370 175.458 176.870 -0.070 0.000 0.996 129 L CA -0.096 54.749 54.840 0.009 0.000 0.822 129 L CB 1.444 43.545 42.059 0.069 0.000 1.256 129 L HN 0.593 nan 8.230 nan 0.000 0.413 130 I N 5.171 125.706 120.570 -0.059 0.000 2.389 130 I HA 0.738 4.893 4.170 -0.025 0.000 0.288 130 I C 0.388 176.444 176.117 -0.101 0.000 0.999 130 I CA -0.358 60.877 61.300 -0.109 0.000 1.129 130 I CB 1.651 39.600 38.000 -0.085 0.000 1.288 130 I HN 0.776 nan 8.210 nan 0.000 0.444 131 G N 3.131 111.786 108.800 -0.242 0.000 2.975 131 G HA2 0.606 4.551 3.960 -0.025 0.000 0.291 131 G HA3 0.606 4.551 3.960 -0.025 0.000 0.291 131 G C -1.665 173.143 174.900 -0.155 0.000 1.334 131 G CA -0.458 44.486 45.100 -0.261 0.000 0.843 131 G HN 0.441 nan 8.290 nan 0.000 0.548 132 S N -1.210 114.509 115.700 0.032 0.000 2.521 132 S HA 0.442 4.897 4.470 -0.025 0.000 0.295 132 S C 0.802 175.541 174.600 0.231 0.000 1.098 132 S CA -0.694 57.596 58.200 0.151 0.000 0.999 132 S CB 1.660 65.032 63.200 0.287 0.000 1.034 132 S HN 0.425 nan 8.310 nan 0.000 0.483 133 R N 2.422 123.012 120.500 0.149 0.000 2.285 133 R HA 0.031 4.356 4.340 -0.025 0.000 0.213 133 R C 1.536 177.957 176.300 0.203 0.000 1.068 133 R CA 0.953 57.162 56.100 0.181 0.000 1.004 133 R CB -0.271 30.088 30.300 0.099 0.000 0.873 133 R HN 0.741 nan 8.270 nan 0.000 0.467 134 Q N -0.666 119.264 119.800 0.216 0.000 2.311 134 Q HA -0.052 4.273 4.340 -0.025 0.000 0.203 134 Q C 0.469 176.612 176.000 0.238 0.000 0.954 134 Q CA 0.312 56.235 55.803 0.200 0.000 0.885 134 Q CB 0.034 28.884 28.738 0.186 0.000 0.963 134 Q HN 0.364 nan 8.270 nan 0.000 0.471 135 H N 1.568 120.779 119.070 0.235 0.000 2.764 135 H HA -0.020 4.520 4.556 -0.026 0.000 0.341 135 H C 0.969 176.290 175.328 -0.011 0.000 1.072 135 H CA 0.604 56.688 56.048 0.060 0.000 1.444 135 H CB 1.030 30.805 29.762 0.021 0.000 1.458 135 H HN 0.221 nan 8.280 nan 0.000 0.572 136 E N 3.108 123.120 120.200 -0.312 0.000 2.130 136 E HA -0.151 4.185 4.350 -0.025 0.000 0.196 136 E C 1.723 178.288 176.600 -0.058 0.000 0.998 136 E CA 1.409 57.712 56.400 -0.163 0.000 0.806 136 E CB 0.320 29.860 29.700 -0.266 0.000 0.738 136 E HN 0.535 nan 8.360 nan 0.000 0.459 137 V N 0.213 120.140 119.914 0.023 0.000 2.594 137 V HA -0.208 3.898 4.120 -0.025 0.000 0.253 137 V C 1.315 177.121 176.094 -0.480 0.000 1.069 137 V CA 1.409 63.468 62.300 -0.400 0.000 1.082 137 V CB -0.444 30.825 31.823 -0.923 0.000 0.680 137 V HN 0.239 nan 8.190 nan 0.000 0.469 138 F N -0.256 119.756 119.950 0.103 0.000 2.668 138 F HA 0.179 4.690 4.527 -0.026 0.000 0.301 138 F C 2.154 178.002 175.800 0.081 0.000 1.106 138 F CA 0.269 58.327 58.000 0.096 0.000 1.289 138 F CB -0.509 38.546 39.000 0.093 0.000 1.006 138 F HN 0.130 nan 8.300 nan 0.000 0.535 139 S N -0.087 115.711 115.700 0.164 0.000 2.447 139 S HA -0.083 4.373 4.470 -0.025 0.000 0.233 139 S C 0.684 175.343 174.600 0.098 0.000 1.006 139 S CA 0.981 59.246 58.200 0.110 0.000 0.957 139 S CB -0.779 62.453 63.200 0.052 0.000 0.773 139 S HN 0.527 nan 8.310 nan 0.000 0.507 140 N N 0.017 118.782 118.700 0.107 0.000 3.387 140 N HA 0.402 5.127 4.740 -0.025 0.000 0.322 140 N C -0.709 174.884 175.510 0.137 0.000 1.588 140 N CA -0.986 52.123 53.050 0.098 0.000 0.778 140 N CB -0.084 38.441 38.487 0.063 0.000 1.883 140 N HN -0.128 nan 8.380 nan 0.000 0.628 141 N N -0.896 117.869 118.700 0.109 0.000 2.230 141 N HA 0.126 4.852 4.740 -0.025 0.000 0.202 141 N C 0.530 176.104 175.510 0.107 0.000 1.119 141 N CA 0.105 53.228 53.050 0.121 0.000 0.851 141 N CB 0.170 38.702 38.487 0.075 0.000 0.990 141 N HN 0.506 nan 8.380 nan 0.000 0.497 142 Q N -0.349 119.511 119.800 0.099 0.000 2.030 142 Q HA -0.165 4.160 4.340 -0.025 0.000 0.204 142 Q C 1.432 177.493 176.000 0.103 0.000 0.986 142 Q CA 1.403 57.255 55.803 0.082 0.000 0.843 142 Q CB -0.229 28.552 28.738 0.071 0.000 0.904 142 Q HN 0.356 nan 8.270 nan 0.000 0.420 143 F N 1.237 121.183 119.950 -0.006 0.000 2.069 143 F HA -0.222 4.291 4.527 -0.024 0.000 0.298 143 F C 1.996 177.818 175.800 0.037 0.000 1.113 143 F CA 1.335 59.322 58.000 -0.021 0.000 1.214 143 F CB -0.310 38.617 39.000 -0.120 0.000 0.978 143 F HN -0.041 nan 8.300 nan 0.000 0.474 144 I N 0.468 121.081 120.570 0.072 0.000 2.118 144 I HA -0.367 3.788 4.170 -0.025 0.000 0.241 144 I C 2.044 178.121 176.117 -0.067 0.000 1.070 144 I CA 1.860 63.165 61.300 0.009 0.000 1.327 144 I CB -0.613 37.490 38.000 0.173 0.000 1.034 144 I HN 0.146 nan 8.210 nan 0.000 0.405 145 D N 0.218 120.608 120.400 -0.017 0.000 2.178 145 D HA -0.153 4.473 4.640 -0.025 0.000 0.201 145 D C 2.360 178.644 176.300 -0.026 0.000 0.980 145 D CA 1.682 55.674 54.000 -0.013 0.000 0.842 145 D CB -0.325 40.474 40.800 -0.002 0.000 0.948 145 D HN 0.386 nan 8.370 nan 0.000 0.472 146 S N 0.285 115.936 115.700 -0.082 0.000 2.419 146 S HA -0.111 4.344 4.470 -0.025 0.000 0.233 146 S C 2.130 176.651 174.600 -0.131 0.000 1.016 146 S CA 0.524 58.666 58.200 -0.096 0.000 0.974 146 S CB -0.611 62.523 63.200 -0.109 0.000 0.786 146 S HN 0.275 nan 8.310 nan 0.000 0.492 147 L N 0.315 121.417 121.223 -0.202 0.000 2.141 147 L HA -0.044 4.281 4.340 -0.025 0.000 0.209 147 L C 2.795 179.627 176.870 -0.063 0.000 1.094 147 L CA 1.712 56.447 54.840 -0.174 0.000 0.763 147 L CB -0.800 41.128 42.059 -0.218 0.000 0.908 147 L HN 0.428 nan 8.230 nan 0.000 0.437 148 H N 0.588 119.606 119.070 -0.088 0.000 2.353 148 H HA -0.182 4.360 4.556 -0.025 0.000 0.300 148 H C 1.834 177.136 175.328 -0.044 0.000 1.090 148 H CA 1.908 57.925 56.048 -0.052 0.000 1.327 148 H CB 0.112 29.852 29.762 -0.037 0.000 1.383 148 H HN 0.244 nan 8.280 nan 0.000 0.508 149 D N -0.122 120.292 120.400 0.023 0.000 2.182 149 D HA -0.129 4.496 4.640 -0.025 0.000 0.201 149 D C 1.733 177.989 176.300 -0.074 0.000 0.986 149 D CA 1.658 55.648 54.000 -0.016 0.000 0.847 149 D CB -0.177 40.626 40.800 0.006 0.000 0.942 149 D HN 0.491 nan 8.370 nan 0.000 0.467 150 V N -2.593 117.269 119.914 -0.087 0.000 3.376 150 V HA 0.246 4.352 4.120 -0.025 0.000 0.313 150 V C 0.142 176.178 176.094 -0.097 0.000 1.393 150 V CA -0.492 61.760 62.300 -0.080 0.000 1.125 150 V CB -0.531 31.254 31.823 -0.063 0.000 1.037 150 V HN 0.009 nan 8.190 nan 0.000 0.440 151 N N 1.052 119.663 118.700 -0.148 0.000 2.758 151 N HA -0.173 4.552 4.740 -0.025 0.000 0.248 151 N C 0.164 175.621 175.510 -0.089 0.000 1.076 151 N CA 1.200 54.160 53.050 -0.150 0.000 0.696 151 N CB -1.323 37.095 38.487 -0.117 0.000 0.979 151 N HN 0.591 nan 8.380 nan 0.000 0.550 152 L N -0.667 120.509 121.223 -0.080 0.000 3.229 152 L HA 0.152 4.477 4.340 -0.025 0.000 0.286 152 L C 0.228 177.079 176.870 -0.032 0.000 1.239 152 L CA -0.048 54.764 54.840 -0.046 0.000 1.035 152 L CB 0.694 42.726 42.059 -0.045 0.000 1.408 152 L HN -0.051 nan 8.230 nan 0.000 0.593 153 S N 2.640 118.325 115.700 -0.025 0.000 2.537 153 S HA 0.150 4.605 4.470 -0.025 0.000 0.286 153 S C -1.976 172.638 174.600 0.023 0.000 1.299 153 S CA -0.751 57.455 58.200 0.010 0.000 1.067 153 S CB 0.066 63.303 63.200 0.061 0.000 0.864 153 S HN 0.099 nan 8.310 nan 0.000 0.494 154 P HA 0.163 nan 4.420 nan 0.000 0.272 154 P C 0.333 177.659 177.300 0.043 0.000 1.230 154 P CA -0.300 62.821 63.100 0.035 0.000 0.788 154 P CB 0.703 32.424 31.700 0.035 0.000 0.949 155 E N 0.207 120.433 120.200 0.043 0.000 2.152 155 E HA -0.001 4.335 4.350 -0.025 0.000 0.192 155 E C 0.390 177.033 176.600 0.072 0.000 0.983 155 E CA 0.868 57.303 56.400 0.059 0.000 0.818 155 E CB -0.001 29.732 29.700 0.055 0.000 0.758 155 E HN 0.442 nan 8.360 nan 0.000 0.467 156 I N 1.308 121.898 120.570 0.034 0.000 2.533 156 I HA 0.342 4.497 4.170 -0.025 0.000 0.290 156 I C -0.741 175.346 176.117 -0.051 0.000 1.056 156 I CA -0.621 60.677 61.300 -0.003 0.000 1.057 156 I CB 2.093 40.029 38.000 -0.106 0.000 1.240 156 I HN -0.122 nan 8.210 nan 0.000 0.423 157 I N 6.764 127.318 120.570 -0.027 0.000 2.418 157 I HA 0.448 4.604 4.170 -0.025 0.000 0.287 157 I C -0.708 175.320 176.117 -0.149 0.000 1.008 157 I CA -0.518 60.730 61.300 -0.086 0.000 1.104 157 I CB 1.782 39.751 38.000 -0.052 0.000 1.264 157 I HN 0.286 nan 8.210 nan 0.000 0.438 158 L N 6.407 127.477 121.223 -0.255 0.000 2.329 158 L HA 0.624 4.949 4.340 -0.025 0.000 0.279 158 L C -0.532 176.212 176.870 -0.209 0.000 1.014 158 L CA -0.687 53.973 54.840 -0.301 0.000 0.814 158 L CB 1.827 43.617 42.059 -0.448 0.000 1.257 158 L HN 0.441 nan 8.230 nan 0.000 0.424 159 M N 3.801 123.322 119.600 -0.130 0.000 2.253 159 M HA 0.358 4.824 4.480 -0.025 0.000 0.314 159 M C -0.642 175.680 176.300 0.037 0.000 1.019 159 M CA -0.825 54.426 55.300 -0.082 0.000 0.932 159 M CB 2.227 34.794 32.600 -0.055 0.000 1.606 159 M HN 0.352 nan 8.290 nan 0.000 0.430 160 L N 4.788 126.030 121.223 0.032 0.000 2.439 160 L HA 0.203 4.529 4.340 -0.025 0.000 0.269 160 L C 0.310 177.239 176.870 0.099 0.000 1.179 160 L CA 1.064 55.959 54.840 0.091 0.000 0.828 160 L CB 0.025 42.123 42.059 0.065 0.000 1.106 160 L HN 0.905 nan 8.230 nan 0.000 0.467 161 N N 1.330 120.081 118.700 0.086 0.000 2.721 161 N HA -0.245 4.481 4.740 -0.025 0.000 0.249 161 N C -0.681 174.783 175.510 -0.076 0.000 1.072 161 N CA 0.855 53.886 53.050 -0.032 0.000 0.710 161 N CB -1.476 37.017 38.487 0.011 0.000 0.993 161 N HN 0.842 nan 8.380 nan 0.000 0.547 162 H N -0.216 118.868 119.070 0.023 0.000 3.092 162 H HA 0.095 4.636 4.556 -0.025 0.000 0.332 162 H C 0.273 175.614 175.328 0.022 0.000 1.029 162 H CA 0.405 56.462 56.048 0.015 0.000 1.376 162 H CB 0.597 30.375 29.762 0.027 0.000 1.329 162 H HN 0.397 nan 8.280 nan 0.000 0.598 163 Q N 0.859 120.696 119.800 0.062 0.000 2.486 163 Q HA 0.537 4.862 4.340 -0.025 0.000 0.274 163 Q C 1.283 177.317 176.000 0.057 0.000 1.076 163 Q CA -0.587 55.230 55.803 0.024 0.000 0.872 163 Q CB 1.759 30.508 28.738 0.019 0.000 1.383 163 Q HN 0.764 nan 8.270 nan 0.000 0.478 164 A N 0.265 123.107 122.820 0.036 0.000 1.883 164 A HA -0.348 3.957 4.320 -0.025 0.000 0.269 164 A C 1.758 179.357 177.584 0.024 0.000 2.559 164 A CA 3.350 55.406 52.037 0.032 0.000 0.908 164 A CB -2.053 16.956 19.000 0.016 0.000 0.807 164 A HN 0.890 nan 8.150 nan 0.000 0.505 165 T N -2.690 111.858 114.554 -0.011 0.000 3.144 165 T HA 0.233 4.568 4.350 -0.025 0.000 0.249 165 T C -0.055 174.564 174.700 -0.136 0.000 1.089 165 T CA 0.362 62.423 62.100 -0.065 0.000 0.989 165 T CB -0.322 68.498 68.868 -0.081 0.000 0.992 165 T HN 0.393 nan 8.240 nan 0.000 0.540 166 D N 1.545 121.906 120.400 -0.065 0.000 2.372 166 D HA 0.226 4.851 4.640 -0.025 0.000 0.243 166 D C -0.198 176.042 176.300 -0.099 0.000 1.121 166 D CA -0.454 53.489 54.000 -0.095 0.000 0.898 166 D CB 0.474 41.293 40.800 0.031 0.000 1.202 166 D HN 0.331 nan 8.370 nan 0.000 0.428 167 F N 0.437 120.360 119.950 -0.046 0.000 2.504 167 F HA 0.233 4.745 4.527 -0.025 0.000 0.369 167 F C 1.670 177.354 175.800 -0.194 0.000 1.082 167 F CA -0.509 57.440 58.000 -0.085 0.000 1.216 167 F CB 0.675 39.536 39.000 -0.232 0.000 1.108 167 F HN 0.151 nan 8.300 nan 0.000 0.554 168 G N 4.003 112.765 108.800 -0.062 0.000 2.355 168 G HA2 0.258 4.203 3.960 -0.025 0.000 0.276 168 G HA3 0.258 4.203 3.960 -0.025 0.000 0.276 168 G C 0.595 175.422 174.900 -0.122 0.000 1.198 168 G CA -0.577 44.282 45.100 -0.402 0.000 0.876 168 G HN 0.743 nan 8.290 nan 0.000 0.478 169 L N 3.443 124.630 121.223 -0.060 0.000 2.012 169 L HA -0.074 4.252 4.340 -0.025 0.000 0.210 169 L C 2.481 179.385 176.870 0.057 0.000 1.073 169 L CA 1.680 56.500 54.840 -0.033 0.000 0.748 169 L CB -0.481 41.570 42.059 -0.013 0.000 0.891 169 L HN 0.459 nan 8.230 nan 0.000 0.431 170 L N -0.250 121.018 121.223 0.074 0.000 2.191 170 L HA -0.194 4.132 4.340 -0.025 0.000 0.212 170 L C 2.214 179.138 176.870 0.091 0.000 1.103 170 L CA 1.897 56.791 54.840 0.090 0.000 0.769 170 L CB -1.073 41.055 42.059 0.115 0.000 0.908 170 L HN 0.444 nan 8.230 nan 0.000 0.438 171 D N -1.737 118.713 120.400 0.084 0.000 2.144 171 D HA -0.237 4.388 4.640 -0.025 0.000 0.200 171 D C 1.758 178.155 176.300 0.162 0.000 0.978 171 D CA 1.049 55.113 54.000 0.106 0.000 0.833 171 D CB -0.062 40.795 40.800 0.096 0.000 0.961 171 D HN 0.284 nan 8.370 nan 0.000 0.470 172 W N 0.076 121.323 121.300 -0.089 0.000 2.905 172 W HA 0.287 4.932 4.660 -0.024 0.000 0.251 172 W C 1.763 178.236 176.519 -0.077 0.000 1.305 172 W CA -0.026 57.257 57.345 -0.103 0.000 1.465 172 W CB -0.180 29.200 29.460 -0.133 0.000 1.122 172 W HN 0.085 nan 8.180 nan 0.000 0.659 173 I N -0.833 119.823 120.570 0.143 0.000 3.081 173 I HA -0.108 4.047 4.170 -0.025 0.000 0.274 173 I C 2.402 178.545 176.117 0.042 0.000 1.178 173 I CA 0.705 62.051 61.300 0.077 0.000 1.460 173 I CB -0.154 37.889 38.000 0.072 0.000 1.137 173 I HN -0.094 nan 8.210 nan 0.000 0.443 174 E N 1.114 121.338 120.200 0.040 0.000 2.110 174 E HA -0.143 4.192 4.350 -0.025 0.000 0.193 174 E C 0.356 176.960 176.600 0.005 0.000 0.988 174 E CA 1.454 57.870 56.400 0.025 0.000 0.804 174 E CB 0.263 29.980 29.700 0.028 0.000 0.745 174 E HN 0.439 nan 8.360 nan 0.000 0.458 175 T N -0.975 113.568 114.554 -0.018 0.000 2.903 175 T HA 0.475 4.810 4.350 -0.025 0.000 0.299 175 T C -2.801 171.863 174.700 -0.060 0.000 1.093 175 T CA -2.017 60.062 62.100 -0.034 0.000 1.002 175 T CB 2.139 70.979 68.868 -0.046 0.000 1.127 175 T HN -0.146 nan 8.240 nan 0.000 0.488 176 P HA 0.454 nan 4.420 nan 0.000 0.277 176 P C -0.203 177.039 177.300 -0.097 0.000 1.271 176 P CA -0.469 62.599 63.100 -0.054 0.000 0.795 176 P CB 0.252 31.950 31.700 -0.003 0.000 1.101 177 A N -0.105 122.650 122.820 -0.108 0.000 2.425 177 A HA 0.376 4.681 4.320 -0.025 0.000 0.242 177 A C 1.737 179.279 177.584 -0.070 0.000 1.077 177 A CA 0.519 52.475 52.037 -0.135 0.000 0.781 177 A CB -0.924 17.995 19.000 -0.134 0.000 1.020 177 A HN 0.619 nan 8.150 nan 0.000 0.494 178 E N 0.497 120.648 120.200 -0.082 0.000 2.072 178 E HA 0.071 4.407 4.350 -0.025 0.000 0.191 178 E C 1.130 177.731 176.600 0.000 0.000 0.985 178 E CA 1.550 57.926 56.400 -0.041 0.000 0.801 178 E CB -0.771 28.897 29.700 -0.054 0.000 0.750 178 E HN 1.279 nan 8.360 nan 0.000 0.452 179 T N -2.776 111.778 114.554 0.001 0.000 2.859 179 T HA 0.558 4.893 4.350 -0.025 0.000 0.281 179 T C -0.410 174.350 174.700 0.099 0.000 1.005 179 T CA -0.841 61.290 62.100 0.051 0.000 1.025 179 T CB 1.072 69.956 68.868 0.027 0.000 0.977 179 T HN 0.288 nan 8.240 nan 0.000 0.458 180 F N 3.569 123.522 119.950 0.004 0.000 2.438 180 F HA 0.586 5.098 4.527 -0.025 0.000 0.356 180 F C -0.904 174.917 175.800 0.036 0.000 1.099 180 F CA -0.394 57.622 58.000 0.027 0.000 1.185 180 F CB 0.545 39.550 39.000 0.008 0.000 1.115 180 F HN 0.474 nan 8.300 nan 0.000 0.526 181 V N 5.661 125.226 119.914 -0.581 0.000 2.638 181 V HA 0.167 4.273 4.120 -0.025 0.000 0.306 181 V C -0.737 174.883 176.094 -0.790 0.000 1.052 181 V CA -1.018 60.968 62.300 -0.523 0.000 0.885 181 V CB 1.816 33.531 31.823 -0.181 0.000 0.999 181 V HN 0.699 nan 8.190 nan 0.000 0.424 182 D N 3.291 123.273 120.400 -0.697 0.000 2.414 182 D HA 0.495 5.120 4.640 -0.025 0.000 0.242 182 D C -0.678 175.526 176.300 -0.159 0.000 1.129 182 D CA 0.595 54.289 54.000 -0.510 0.000 0.885 182 D CB 0.508 41.203 40.800 -0.176 0.000 1.198 182 D HN 0.400 nan 8.370 nan 0.000 0.437 183 F N -0.260 119.581 119.950 -0.181 0.000 2.668 183 F HA 0.699 5.211 4.527 -0.025 0.000 0.309 183 F C -1.114 174.647 175.800 -0.064 0.000 1.117 183 F CA -1.024 56.910 58.000 -0.110 0.000 0.951 183 F CB 0.985 39.916 39.000 -0.116 0.000 1.323 183 F HN 0.263 nan 8.300 nan 0.000 0.451 184 S N -0.049 115.736 115.700 0.142 0.000 2.588 184 S HA 0.639 5.094 4.470 -0.025 0.000 0.269 184 S C -1.185 173.467 174.600 0.087 0.000 1.157 184 S CA -0.979 57.260 58.200 0.064 0.000 0.824 184 S CB 1.025 64.206 63.200 -0.032 0.000 1.126 184 S HN 0.874 nan 8.310 nan 0.000 0.464 185 S N 2.173 117.893 115.700 0.032 0.000 2.569 185 S HA 0.362 4.817 4.470 -0.025 0.000 0.274 185 S C 0.903 175.494 174.600 -0.015 0.000 1.353 185 S CA 0.117 58.310 58.200 -0.011 0.000 1.023 185 S CB -0.029 63.075 63.200 -0.159 0.000 0.876 185 S HN 1.078 nan 8.310 nan 0.000 0.540 186 T N 0.642 115.230 114.554 0.057 0.000 2.855 186 T HA 0.265 4.600 4.350 -0.025 0.000 0.314 186 T C -2.695 172.005 174.700 -0.001 0.000 1.077 186 T CA -1.415 60.724 62.100 0.065 0.000 1.095 186 T CB -0.426 68.505 68.868 0.105 0.000 0.987 186 T HN 0.218 nan 8.240 nan 0.000 0.546 187 P HA 0.249 nan 4.420 nan 0.000 0.269 187 P C 0.595 177.904 177.300 0.016 0.000 1.215 187 P CA -0.213 62.883 63.100 -0.008 0.000 0.780 187 P CB 0.185 31.907 31.700 0.037 0.000 0.898 188 A N 2.611 125.405 122.820 -0.043 0.000 2.019 188 A HA -0.164 4.141 4.320 -0.025 0.000 0.219 188 A C 1.216 178.787 177.584 -0.021 0.000 1.164 188 A CA 1.868 53.888 52.037 -0.028 0.000 0.644 188 A CB -1.020 17.944 19.000 -0.059 0.000 0.805 188 A HN 0.648 nan 8.150 nan 0.000 0.449 189 D N -0.745 119.649 120.400 -0.010 0.000 2.395 189 D HA 0.134 4.759 4.640 -0.025 0.000 0.226 189 D C 0.070 176.440 176.300 0.116 0.000 1.146 189 D CA -0.087 53.901 54.000 -0.022 0.000 0.830 189 D CB 0.016 40.858 40.800 0.070 0.000 0.958 189 D HN 0.323 nan 8.370 nan 0.000 0.501 190 E N -0.270 119.949 120.200 0.032 0.000 2.316 190 E HA 0.352 4.688 4.350 -0.025 0.000 0.258 190 E C -0.250 176.143 176.600 -0.345 0.000 0.952 190 E CA -1.187 55.174 56.400 -0.065 0.000 0.818 190 E CB 2.378 32.119 29.700 0.069 0.000 1.260 190 E HN -0.128 nan 8.360 nan 0.000 0.416 191 V N 1.586 121.174 119.914 -0.543 0.000 2.585 191 V HA 0.062 4.167 4.120 -0.025 0.000 0.296 191 V C 1.014 176.824 176.094 -0.473 0.000 1.035 191 V CA 0.812 62.734 62.300 -0.631 0.000 1.084 191 V CB 0.747 32.180 31.823 -0.650 0.000 0.953 191 V HN 0.855 nan 8.190 nan 0.000 0.483 192 A N 5.583 128.057 122.820 -0.577 0.000 1.920 192 A HA 0.535 4.840 4.320 -0.025 0.000 0.209 192 A C 0.504 177.905 177.584 -0.306 0.000 1.229 192 A CA 0.782 52.448 52.037 -0.618 0.000 0.671 192 A CB 0.214 18.591 19.000 -1.038 0.000 0.886 192 A HN 0.985 nan 8.150 nan 0.000 0.461 193 F N -4.469 115.124 119.950 -0.596 0.000 2.779 193 F HA 0.715 5.225 4.527 -0.028 0.000 0.316 193 F C -1.774 173.673 175.800 -0.588 0.000 1.164 193 F CA -1.920 55.771 58.000 -0.515 0.000 0.924 193 F CB 0.671 39.548 39.000 -0.205 0.000 1.348 193 F HN -0.116 nan 8.300 nan 0.000 0.467 194 F N 2.423 122.104 119.950 -0.448 0.000 2.415 194 F HA 0.471 4.982 4.527 -0.026 0.000 0.348 194 F C 0.438 175.871 175.800 -0.612 0.000 1.119 194 F CA -0.547 57.125 58.000 -0.547 0.000 1.069 194 F CB 1.347 40.138 39.000 -0.347 0.000 1.124 194 F HN 0.400 nan 8.300 nan 0.000 0.472 195 Q N 2.480 121.972 119.800 -0.513 0.000 2.316 195 Q HA 0.567 4.892 4.340 -0.025 0.000 0.215 195 Q C -0.730 175.193 176.000 -0.129 0.000 1.020 195 Q CA -0.488 55.136 55.803 -0.297 0.000 0.970 195 Q CB 1.671 30.221 28.738 -0.312 0.000 1.187 195 Q HN 0.617 nan 8.270 nan 0.000 0.546 196 L N 0.415 121.586 121.223 -0.087 0.000 2.381 196 L HA 0.360 4.685 4.340 -0.025 0.000 0.268 196 L C 0.211 177.084 176.870 0.004 0.000 0.997 196 L CA -0.832 53.990 54.840 -0.029 0.000 0.818 196 L CB 2.031 44.093 42.059 0.006 0.000 1.310 196 L HN 0.648 nan 8.230 nan 0.000 0.416 197 S N 0.837 116.577 115.700 0.067 0.000 2.584 197 S HA 0.503 4.958 4.470 -0.025 0.000 0.270 197 S C 0.187 174.850 174.600 0.104 0.000 1.346 197 S CA -0.326 57.932 58.200 0.098 0.000 1.018 197 S CB 1.329 64.614 63.200 0.141 0.000 0.899 197 S HN 0.732 nan 8.310 nan 0.000 0.542 198 G N -0.781 108.092 108.800 0.122 0.000 2.434 198 G HA2 0.546 4.491 3.960 -0.025 0.000 0.330 198 G HA3 0.546 4.491 3.960 -0.025 0.000 0.330 198 G C 0.892 175.874 174.900 0.135 0.000 1.155 198 G CA -0.542 44.647 45.100 0.148 0.000 0.917 198 G HN 1.950 nan 8.290 nan 0.000 0.493 199 G N -0.533 108.342 108.800 0.125 0.000 2.296 199 G HA2 -0.235 3.710 3.960 -0.025 0.000 0.282 199 G HA3 -0.235 3.710 3.960 -0.025 0.000 0.282 199 G C 0.791 175.742 174.900 0.085 0.000 1.014 199 G CA 0.931 46.092 45.100 0.102 0.000 0.812 199 G HN 1.226 nan 8.290 nan 0.000 0.508 200 S N -0.841 114.903 115.700 0.073 0.000 2.579 200 S HA 0.426 4.881 4.470 -0.025 0.000 0.275 200 S C 2.190 176.805 174.600 0.025 0.000 1.345 200 S CA 0.971 59.189 58.200 0.030 0.000 1.031 200 S CB 0.645 63.838 63.200 -0.012 0.000 0.892 200 S HN 1.115 nan 8.310 nan 0.000 0.529 201 T N 2.519 117.076 114.554 0.005 0.000 2.737 201 T HA 0.132 4.468 4.350 -0.025 0.000 0.265 201 T C 1.287 175.996 174.700 0.014 0.000 1.038 201 T CA 0.929 63.036 62.100 0.013 0.000 1.144 201 T CB -0.905 67.971 68.868 0.013 0.000 0.866 201 T HN 0.662 nan 8.240 nan 0.000 0.434 202 G N 1.569 110.367 108.800 -0.003 0.000 2.829 202 G HA2 0.457 4.402 3.960 -0.025 0.000 0.173 202 G HA3 0.457 4.402 3.960 -0.025 0.000 0.173 202 G C 0.159 175.074 174.900 0.025 0.000 1.476 202 G CA 0.016 45.131 45.100 0.026 0.000 1.072 202 G HN 0.689 nan 8.290 nan 0.000 0.577 203 T N -0.110 114.430 114.554 -0.024 0.000 2.856 203 T HA 0.412 4.747 4.350 -0.025 0.000 0.306 203 T C -2.529 172.156 174.700 -0.025 0.000 1.062 203 T CA -0.986 61.055 62.100 -0.098 0.000 1.083 203 T CB 1.003 69.667 68.868 -0.339 0.000 0.984 203 T HN 0.157 nan 8.240 nan 0.000 0.542 204 P HA 0.141 nan 4.420 nan 0.000 0.264 204 P C -0.211 177.137 177.300 0.079 0.000 1.183 204 P CA -0.031 63.136 63.100 0.111 0.000 0.763 204 P CB 0.305 32.142 31.700 0.228 0.000 0.807 205 K N 2.224 122.607 120.400 -0.028 0.000 2.185 205 K HA 0.308 4.613 4.320 -0.025 0.000 0.271 205 K C -0.325 176.316 176.600 0.068 0.000 1.013 205 K CA -0.693 55.547 56.287 -0.078 0.000 0.943 205 K CB 0.323 32.546 32.500 -0.462 0.000 0.998 205 K HN 0.247 nan 8.250 nan 0.000 0.468 206 L N 3.355 124.633 121.223 0.092 0.000 2.290 206 L HA 0.309 4.634 4.340 -0.025 0.000 0.284 206 L C -0.182 176.855 176.870 0.277 0.000 1.078 206 L CA 0.236 55.093 54.840 0.029 0.000 0.815 206 L CB 0.629 42.500 42.059 -0.313 0.000 1.162 206 L HN 0.455 nan 8.230 nan 0.000 0.435 207 I N 5.803 126.480 120.570 0.179 0.000 2.359 207 I HA 0.305 4.460 4.170 -0.025 0.000 0.284 207 I C -2.157 174.004 176.117 0.074 0.000 1.018 207 I CA -1.837 59.529 61.300 0.110 0.000 1.173 207 I CB 1.439 39.308 38.000 -0.218 0.000 1.326 207 I HN 0.395 nan 8.210 nan 0.000 0.462 208 P HA 0.174 nan 4.420 nan 0.000 0.271 208 P C -0.893 176.279 177.300 -0.213 0.000 1.216 208 P CA -0.296 62.760 63.100 -0.074 0.000 0.771 208 P CB 0.547 32.280 31.700 0.054 0.000 0.864 209 R N 1.480 121.694 120.500 -0.478 0.000 2.513 209 R HA 0.437 4.763 4.340 -0.025 0.000 0.301 209 R C 0.240 176.319 176.300 -0.369 0.000 0.968 209 R CA -0.494 55.388 56.100 -0.363 0.000 0.872 209 R CB 1.138 31.064 30.300 -0.624 0.000 1.177 209 R HN 0.451 nan 8.270 nan 0.000 0.444 210 T N -1.363 113.074 114.554 -0.196 0.000 2.874 210 T HA 0.223 4.558 4.350 -0.025 0.000 0.281 210 T C 1.342 175.934 174.700 -0.179 0.000 0.994 210 T CA -0.452 61.484 62.100 -0.272 0.000 1.015 210 T CB 0.933 69.662 68.868 -0.232 0.000 1.028 210 T HN 0.494 nan 8.240 nan 0.000 0.523 211 H N 1.130 120.129 119.070 -0.118 0.000 2.319 211 H HA -0.096 4.445 4.556 -0.024 0.000 0.299 211 H C 2.141 177.421 175.328 -0.081 0.000 1.092 211 H CA 1.760 57.779 56.048 -0.048 0.000 1.302 211 H CB -0.255 29.469 29.762 -0.065 0.000 1.373 211 H HN 0.559 nan 8.280 nan 0.000 0.497 212 N N 1.066 119.680 118.700 -0.143 0.000 2.036 212 N HA -0.155 4.570 4.740 -0.025 0.000 0.195 212 N C 1.761 177.075 175.510 -0.327 0.000 1.037 212 N CA 1.838 54.654 53.050 -0.390 0.000 0.855 212 N CB -0.535 37.316 38.487 -1.061 0.000 1.033 212 N HN 0.624 nan 8.380 nan 0.000 0.423 213 D N -1.158 119.036 120.400 -0.342 0.000 2.123 213 D HA -0.155 4.471 4.640 -0.025 0.000 0.200 213 D C 1.975 178.434 176.300 0.266 0.000 0.976 213 D CA 0.895 54.920 54.000 0.042 0.000 0.831 213 D CB -0.624 40.282 40.800 0.177 0.000 0.974 213 D HN 0.245 nan 8.370 nan 0.000 0.469 214 Y N 0.619 120.971 120.300 0.087 0.000 2.220 214 Y HA -0.032 4.504 4.550 -0.023 0.000 0.291 214 Y C 1.855 177.801 175.900 0.077 0.000 1.129 214 Y CA 1.552 59.726 58.100 0.123 0.000 1.161 214 Y CB -0.447 38.134 38.460 0.203 0.000 0.997 214 Y HN -0.016 nan 8.280 nan 0.000 0.522 215 D N -1.279 119.232 120.400 0.185 0.000 2.117 215 D HA -0.270 4.356 4.640 -0.025 0.000 0.197 215 D C 2.064 178.380 176.300 0.026 0.000 0.987 215 D CA 1.427 55.485 54.000 0.096 0.000 0.829 215 D CB -0.498 40.383 40.800 0.134 0.000 0.961 215 D HN 0.384 nan 8.370 nan 0.000 0.460 216 Y N 1.256 121.544 120.300 -0.021 0.000 2.128 216 Y HA -0.249 4.289 4.550 -0.019 0.000 0.284 216 Y C 2.513 178.298 175.900 -0.191 0.000 1.154 216 Y CA 2.428 60.507 58.100 -0.034 0.000 1.149 216 Y CB -1.058 37.467 38.460 0.108 0.000 0.976 216 Y HN 0.097 nan 8.280 nan 0.000 0.505 217 S N -0.931 114.449 115.700 -0.533 0.000 2.382 217 S HA -0.169 4.287 4.470 -0.025 0.000 0.228 217 S C 2.039 176.270 174.600 -0.615 0.000 1.027 217 S CA 1.512 59.184 58.200 -0.879 0.000 0.991 217 S CB -1.226 61.490 63.200 -0.807 0.000 0.823 217 S HN 0.253 nan 8.310 nan 0.000 0.469 218 V N 2.598 122.244 119.914 -0.446 0.000 2.270 218 V HA -0.129 3.977 4.120 -0.025 0.000 0.245 218 V C 3.005 178.878 176.094 -0.369 0.000 1.043 218 V CA 2.093 64.196 62.300 -0.328 0.000 1.014 218 V CB -0.766 30.936 31.823 -0.202 0.000 0.645 218 V HN 0.483 nan 8.190 nan 0.000 0.447 219 R N 0.268 120.489 120.500 -0.465 0.000 2.083 219 R HA -0.159 4.166 4.340 -0.025 0.000 0.237 219 R C 2.388 178.487 176.300 -0.335 0.000 1.137 219 R CA 1.639 57.374 56.100 -0.609 0.000 0.951 219 R CB -0.679 29.356 30.300 -0.441 0.000 0.851 219 R HN 0.537 nan 8.270 nan 0.000 0.434 220 A N 0.569 123.158 122.820 -0.385 0.000 1.929 220 A HA -0.091 4.214 4.320 -0.025 0.000 0.216 220 A C 2.238 179.633 177.584 -0.315 0.000 1.176 220 A CA 1.421 53.252 52.037 -0.343 0.000 0.628 220 A CB -0.288 18.356 19.000 -0.592 0.000 0.816 220 A HN 0.209 nan 8.150 nan 0.000 0.444 221 S N -0.021 115.466 115.700 -0.355 0.000 2.368 221 S HA -0.031 4.424 4.470 -0.025 0.000 0.225 221 S C 2.301 176.718 174.600 -0.305 0.000 1.030 221 S CA 1.102 59.090 58.200 -0.353 0.000 0.999 221 S CB -0.421 62.660 63.200 -0.199 0.000 0.844 221 S HN 0.782 nan 8.310 nan 0.000 0.459 222 A N 1.309 124.017 122.820 -0.187 0.000 1.933 222 A HA -0.158 4.147 4.320 -0.025 0.000 0.218 222 A C 2.042 179.581 177.584 -0.075 0.000 1.175 222 A CA 1.919 53.910 52.037 -0.077 0.000 0.628 222 A CB -0.572 18.472 19.000 0.073 0.000 0.814 222 A HN 0.454 nan 8.150 nan 0.000 0.444 223 E N 0.155 120.305 120.200 -0.084 0.000 2.047 223 E HA -0.090 4.245 4.350 -0.025 0.000 0.191 223 E C 1.708 178.243 176.600 -0.109 0.000 0.987 223 E CA 1.228 57.591 56.400 -0.061 0.000 0.799 223 E CB -0.372 29.308 29.700 -0.034 0.000 0.752 223 E HN 0.617 nan 8.360 nan 0.000 0.449 224 I N -0.194 120.261 120.570 -0.191 0.000 2.264 224 I HA -0.314 3.841 4.170 -0.025 0.000 0.248 224 I C 1.680 177.655 176.117 -0.237 0.000 1.111 224 I CA 0.914 62.073 61.300 -0.236 0.000 1.382 224 I CB -0.096 37.670 38.000 -0.390 0.000 1.060 224 I HN 0.248 nan 8.210 nan 0.000 0.418 225 C N 0.978 120.116 119.300 -0.269 0.000 2.626 225 C HA 0.333 4.778 4.460 -0.025 0.000 0.266 225 C C 1.738 176.671 174.990 -0.095 0.000 1.317 225 C CA 0.207 59.113 59.018 -0.188 0.000 1.716 225 C CB -1.218 26.404 27.740 -0.197 0.000 1.819 225 C HN 0.778 nan 8.230 nan 0.000 0.578 226 G N 1.348 110.100 108.800 -0.080 0.000 2.198 226 G HA2 -0.241 3.704 3.960 -0.025 0.000 0.260 226 G HA3 -0.241 3.704 3.960 -0.025 0.000 0.260 226 G C 0.010 174.891 174.900 -0.031 0.000 1.025 226 G CA -0.162 44.911 45.100 -0.044 0.000 0.769 226 G HN 0.586 nan 8.290 nan 0.000 0.507 227 L N 0.059 121.264 121.223 -0.030 0.000 2.461 227 L HA 0.408 4.733 4.340 -0.025 0.000 0.272 227 L C 0.789 177.648 176.870 -0.017 0.000 1.197 227 L CA 0.396 55.226 54.840 -0.016 0.000 0.836 227 L CB 0.422 42.480 42.059 -0.002 0.000 1.105 227 L HN 0.681 nan 8.230 nan 0.000 0.477 228 N N -1.559 117.125 118.700 -0.025 0.000 3.344 228 N HA 0.166 4.891 4.740 -0.025 0.000 0.296 228 N C 0.212 175.684 175.510 -0.063 0.000 1.571 228 N CA -0.257 52.767 53.050 -0.044 0.000 0.844 228 N CB 0.621 39.086 38.487 -0.038 0.000 1.718 228 N HN 0.361 nan 8.380 nan 0.000 0.589 229 S N -1.234 114.410 115.700 -0.094 0.000 2.474 229 S HA -0.088 4.368 4.470 -0.025 0.000 0.235 229 S C 0.576 175.127 174.600 -0.081 0.000 0.997 229 S CA 1.031 59.150 58.200 -0.135 0.000 0.949 229 S CB -0.961 62.132 63.200 -0.178 0.000 0.766 229 S HN 0.610 nan 8.310 nan 0.000 0.517 230 N N 0.688 119.359 118.700 -0.049 0.000 2.336 230 N HA 0.097 4.823 4.740 -0.025 0.000 0.189 230 N C -0.571 174.931 175.510 -0.013 0.000 1.113 230 N CA 0.076 53.110 53.050 -0.026 0.000 0.858 230 N CB 0.223 38.699 38.487 -0.019 0.000 0.970 230 N HN 0.255 nan 8.380 nan 0.000 0.471 231 T N 1.501 116.045 114.554 -0.016 0.000 2.888 231 T HA 0.135 4.471 4.350 -0.025 0.000 0.301 231 T C 0.240 174.940 174.700 -0.000 0.000 1.001 231 T CA 0.390 62.487 62.100 -0.005 0.000 1.147 231 T CB 0.601 69.465 68.868 -0.006 0.000 0.931 231 T HN 0.087 nan 8.240 nan 0.000 0.541 232 R N 2.582 123.088 120.500 0.009 0.000 2.422 232 R HA 0.375 4.700 4.340 -0.025 0.000 0.307 232 R C -1.250 175.061 176.300 0.018 0.000 1.004 232 R CA -0.878 55.229 56.100 0.011 0.000 0.882 232 R CB 1.280 31.596 30.300 0.026 0.000 1.164 232 R HN 0.360 nan 8.270 nan 0.000 0.489 233 L N 4.368 125.593 121.223 0.003 0.000 2.272 233 L HA 0.371 4.696 4.340 -0.025 0.000 0.289 233 L C -0.884 175.992 176.870 0.010 0.000 1.032 233 L CA -0.750 54.092 54.840 0.004 0.000 0.810 233 L CB 1.178 43.227 42.059 -0.016 0.000 1.205 233 L HN 0.470 nan 8.230 nan 0.000 0.422 234 L N 5.793 127.039 121.223 0.039 0.000 2.410 234 L HA 0.242 4.568 4.340 -0.025 0.000 0.273 234 L C -0.524 176.354 176.870 0.013 0.000 1.144 234 L CA 0.535 55.410 54.840 0.059 0.000 0.863 234 L CB 0.414 42.557 42.059 0.141 0.000 1.140 234 L HN 0.802 nan 8.230 nan 0.000 0.463 235 C N 5.835 125.143 119.300 0.013 0.000 2.185 235 C HA 0.564 5.009 4.460 -0.025 0.000 0.357 235 C C 1.354 176.336 174.990 -0.014 0.000 1.053 235 C CA -0.126 58.885 59.018 -0.012 0.000 1.552 235 C CB -0.850 26.909 27.740 0.032 0.000 1.679 235 C HN 0.986 nan 8.230 nan 0.000 0.453 236 A N 2.121 124.926 122.820 -0.025 0.000 2.140 236 A HA 0.326 4.631 4.320 -0.025 0.000 0.209 236 A C 0.802 178.348 177.584 -0.062 0.000 1.181 236 A CA 0.351 52.385 52.037 -0.004 0.000 0.824 236 A CB 0.032 19.087 19.000 0.091 0.000 0.879 236 A HN 0.712 nan 8.150 nan 0.000 0.480 237 L N 0.403 121.550 121.223 -0.127 0.000 2.472 237 L HA 0.232 4.557 4.340 -0.025 0.000 0.260 237 L C -2.317 174.473 176.870 -0.133 0.000 1.209 237 L CA -2.008 52.740 54.840 -0.153 0.000 0.817 237 L CB 0.024 41.939 42.059 -0.240 0.000 1.106 237 L HN -0.006 nan 8.230 nan 0.000 0.479 238 P HA -0.031 nan 4.420 nan 0.000 0.263 238 P C -0.000 177.182 177.300 -0.196 0.000 1.195 238 P CA 0.175 63.193 63.100 -0.138 0.000 0.762 238 P CB 0.873 32.527 31.700 -0.077 0.000 0.799 239 A N 6.956 129.552 122.820 -0.374 0.000 1.927 239 A HA -0.164 4.141 4.320 -0.025 0.000 0.220 239 A C -0.466 176.752 177.584 -0.611 0.000 1.185 239 A CA 1.966 53.657 52.037 -0.576 0.000 0.639 239 A CB -2.317 16.022 19.000 -1.102 0.000 0.820 239 A HN 0.468 nan 8.150 nan 0.000 0.451 240 P HA -0.082 nan 4.420 nan 0.000 0.226 240 P C 0.541 177.826 177.300 -0.024 0.000 1.153 240 P CA 0.604 63.562 63.100 -0.235 0.000 0.777 240 P CB -0.172 31.453 31.700 -0.123 0.000 0.794 241 H N 0.312 119.340 119.070 -0.070 0.000 2.848 241 H HA 0.029 4.570 4.556 -0.024 0.000 0.341 241 H C 1.306 176.703 175.328 0.116 0.000 1.060 241 H CA 0.338 56.408 56.048 0.035 0.000 1.444 241 H CB 0.476 30.258 29.762 0.033 0.000 1.446 241 H HN -0.162 nan 8.280 nan 0.000 0.583 242 N N 3.376 121.988 118.700 -0.148 0.000 2.091 242 N HA -0.229 4.496 4.740 -0.025 0.000 0.193 242 N C 1.702 177.403 175.510 0.318 0.000 1.021 242 N CA 1.454 54.579 53.050 0.124 0.000 0.862 242 N CB -0.345 38.147 38.487 0.008 0.000 1.018 242 N HN 0.522 nan 8.380 nan 0.000 0.429 243 F N 0.612 120.756 119.950 0.322 0.000 2.075 243 F HA -0.070 4.448 4.527 -0.015 0.000 0.297 243 F C 2.163 178.048 175.800 0.141 0.000 1.113 243 F CA 1.354 59.483 58.000 0.214 0.000 1.218 243 F CB -0.948 38.176 39.000 0.206 0.000 0.984 243 F HN 0.133 nan 8.300 nan 0.000 0.472 244 M N -0.686 118.990 119.600 0.127 0.000 2.492 244 M HA 0.004 4.469 4.480 -0.025 0.000 0.262 244 M C 1.561 177.887 176.300 0.044 0.000 1.090 244 M CA 1.058 56.306 55.300 -0.085 0.000 1.110 244 M CB -0.453 32.085 32.600 -0.103 0.000 1.407 244 M HN 0.224 nan 8.290 nan 0.000 0.470 245 L N -1.321 119.982 121.223 0.135 0.000 2.253 245 L HA 0.189 4.514 4.340 -0.025 0.000 0.205 245 L C 1.778 178.743 176.870 0.157 0.000 1.078 245 L CA 1.625 56.568 54.840 0.172 0.000 0.805 245 L CB -0.084 42.086 42.059 0.185 0.000 0.963 245 L HN 0.459 nan 8.230 nan 0.000 0.459 246 S N -4.062 111.709 115.700 0.119 0.000 2.817 246 S HA 0.239 4.695 4.470 -0.025 0.000 0.262 246 S C 0.551 175.148 174.600 -0.005 0.000 1.051 246 S CA 0.052 58.231 58.200 -0.035 0.000 1.185 246 S CB -0.022 62.967 63.200 -0.351 0.000 1.152 246 S HN 0.122 nan 8.310 nan 0.000 0.653 247 S N 3.658 119.450 115.700 0.153 0.000 2.256 247 S HA 0.397 4.852 4.470 -0.025 0.000 0.210 247 S C -2.220 172.628 174.600 0.413 0.000 1.329 247 S CA -0.852 57.526 58.200 0.297 0.000 1.267 247 S CB 1.133 64.517 63.200 0.307 0.000 1.086 247 S HN 0.450 nan 8.310 nan 0.000 0.468 248 P HA 0.172 nan 4.420 nan 0.000 0.235 248 P C 1.063 178.390 177.300 0.045 0.000 1.177 248 P CA 0.621 63.755 63.100 0.057 0.000 0.785 248 P CB -0.049 31.637 31.700 -0.024 0.000 0.885 249 G N 0.606 109.434 108.800 0.047 0.000 2.692 249 G HA2 -0.236 3.709 3.960 -0.025 0.000 0.248 249 G HA3 -0.236 3.709 3.960 -0.025 0.000 0.248 249 G C 1.124 176.042 174.900 0.030 0.000 1.340 249 G CA 0.131 45.247 45.100 0.027 0.000 0.896 249 G HN 0.338 nan 8.290 nan 0.000 0.570 250 A N -0.990 121.859 122.820 0.048 0.000 1.908 250 A HA 0.067 4.373 4.320 -0.025 0.000 0.218 250 A C 2.722 180.335 177.584 0.049 0.000 1.181 250 A CA 2.421 54.452 52.037 -0.010 0.000 0.627 250 A CB -0.412 18.546 19.000 -0.070 0.000 0.818 250 A HN 1.072 nan 8.150 nan 0.000 0.445 251 L N -0.857 120.450 121.223 0.141 0.000 2.046 251 L HA -0.113 4.212 4.340 -0.025 0.000 0.208 251 L C 2.846 179.818 176.870 0.170 0.000 1.077 251 L CA 1.067 56.032 54.840 0.207 0.000 0.747 251 L CB -0.959 41.238 42.059 0.229 0.000 0.896 251 L HN 0.492 nan 8.230 nan 0.000 0.432 252 G N -0.221 108.636 108.800 0.095 0.000 2.418 252 G HA2 -0.193 3.753 3.960 -0.025 0.000 0.217 252 G HA3 -0.193 3.753 3.960 -0.025 0.000 0.217 252 G C 1.610 176.583 174.900 0.121 0.000 1.158 252 G CA 0.893 46.041 45.100 0.081 0.000 0.771 252 G HN 0.175 nan 8.290 nan 0.000 0.545 253 V N 0.986 120.948 119.914 0.079 0.000 2.295 253 V HA -0.127 3.978 4.120 -0.025 0.000 0.246 253 V C 2.934 179.099 176.094 0.118 0.000 1.049 253 V CA 1.507 63.845 62.300 0.064 0.000 1.024 253 V CB -0.434 31.398 31.823 0.016 0.000 0.648 253 V HN 0.349 nan 8.190 nan 0.000 0.447 254 L N -0.459 120.856 121.223 0.154 0.000 2.046 254 L HA -0.227 4.099 4.340 -0.025 0.000 0.208 254 L C 2.602 179.648 176.870 0.294 0.000 1.077 254 L CA 2.129 57.133 54.840 0.272 0.000 0.747 254 L CB -0.919 41.272 42.059 0.220 0.000 0.896 254 L HN 0.463 nan 8.230 nan 0.000 0.432 255 H N 0.378 119.542 119.070 0.157 0.000 2.387 255 H HA -0.155 4.386 4.556 -0.025 0.000 0.299 255 H C 1.924 177.296 175.328 0.073 0.000 1.099 255 H CA 1.598 57.711 56.048 0.109 0.000 1.315 255 H CB 0.157 29.963 29.762 0.073 0.000 1.380 255 H HN 0.299 nan 8.280 nan 0.000 0.513 256 A N -0.904 121.910 122.820 -0.009 0.000 2.275 256 A HA 0.354 4.659 4.320 -0.025 0.000 0.212 256 A C 1.924 179.436 177.584 -0.120 0.000 1.201 256 A CA 0.680 52.663 52.037 -0.091 0.000 0.843 256 A CB -0.632 18.367 19.000 -0.002 0.000 0.873 256 A HN 0.808 nan 8.150 nan 0.000 0.492 257 G N -1.541 107.202 108.800 -0.095 0.000 2.143 257 G HA2 -0.081 3.865 3.960 -0.025 0.000 0.248 257 G HA3 -0.081 3.865 3.960 -0.025 0.000 0.248 257 G C 0.770 175.552 174.900 -0.196 0.000 0.991 257 G CA 0.535 45.403 45.100 -0.386 0.000 0.689 257 G HN 1.268 nan 8.290 nan 0.000 0.522 258 G N -1.525 107.277 108.800 0.004 0.000 2.494 258 G HA2 0.482 4.428 3.960 -0.025 0.000 0.270 258 G HA3 0.482 4.428 3.960 -0.025 0.000 0.270 258 G C 0.244 175.188 174.900 0.072 0.000 1.423 258 G CA 0.251 45.361 45.100 0.017 0.000 1.055 258 G HN 1.227 nan 8.290 nan 0.000 0.536 259 C N -0.866 118.440 119.300 0.010 0.000 2.563 259 C HA 0.682 5.127 4.460 -0.025 0.000 0.314 259 C C -0.264 174.690 174.990 -0.060 0.000 1.199 259 C CA -0.558 58.440 59.018 -0.035 0.000 1.564 259 C CB 0.719 28.440 27.740 -0.032 0.000 2.173 259 C HN 0.452 nan 8.230 nan 0.000 0.485 260 V N 5.979 125.826 119.914 -0.112 0.000 2.427 260 V HA 0.475 4.580 4.120 -0.025 0.000 0.286 260 V C -0.198 175.840 176.094 -0.093 0.000 1.034 260 V CA -0.270 61.961 62.300 -0.115 0.000 0.893 260 V CB 1.658 33.347 31.823 -0.222 0.000 0.982 260 V HN 0.707 nan 8.190 nan 0.000 0.452 261 V N 6.154 126.037 119.914 -0.051 0.000 2.350 261 V HA 0.410 4.515 4.120 -0.025 0.000 0.285 261 V C 0.123 176.219 176.094 0.002 0.000 1.014 261 V CA -0.714 61.558 62.300 -0.047 0.000 0.831 261 V CB 1.459 33.273 31.823 -0.014 0.000 1.000 261 V HN 0.726 nan 8.190 nan 0.000 0.433 262 M N 3.952 123.555 119.600 0.006 0.000 2.233 262 M HA 0.628 5.093 4.480 -0.025 0.000 0.350 262 M C 0.186 176.508 176.300 0.036 0.000 1.176 262 M CA 0.121 55.442 55.300 0.035 0.000 1.150 262 M CB 0.804 33.432 32.600 0.047 0.000 1.530 262 M HN 0.727 nan 8.290 nan 0.000 0.459 263 A N 4.448 127.285 122.820 0.029 0.000 2.435 263 A HA 0.774 5.079 4.320 -0.025 0.000 0.304 263 A C -2.175 175.406 177.584 -0.005 0.000 1.064 263 A CA -1.189 50.864 52.037 0.027 0.000 0.727 263 A CB 1.329 20.363 19.000 0.058 0.000 1.284 263 A HN 0.562 nan 8.150 nan 0.000 0.415 264 P HA -0.014 nan 4.420 nan 0.000 0.219 264 P C -0.076 177.202 177.300 -0.036 0.000 1.150 264 P CA 1.675 64.749 63.100 -0.043 0.000 0.814 264 P CB 0.104 31.781 31.700 -0.038 0.000 0.787 265 N N -4.750 113.944 118.700 -0.011 0.000 3.339 265 N HA 0.205 4.930 4.740 -0.025 0.000 0.275 265 N C -2.992 172.542 175.510 0.041 0.000 1.514 265 N CA -1.613 51.436 53.050 -0.001 0.000 0.879 265 N CB -0.472 38.014 38.487 -0.002 0.000 1.557 265 N HN -0.359 nan 8.380 nan 0.000 0.524 266 P HA 0.083 nan 4.420 nan 0.000 0.255 266 P C -0.565 176.872 177.300 0.228 0.000 1.301 266 P CA 0.135 63.336 63.100 0.169 0.000 0.817 266 P CB 0.085 31.822 31.700 0.061 0.000 1.259 267 E N 2.408 122.648 120.200 0.067 0.000 2.585 267 E HA -0.079 4.256 4.350 -0.025 0.000 0.252 267 E C -1.198 175.292 176.600 -0.184 0.000 0.981 267 E CA -0.999 55.381 56.400 -0.032 0.000 0.943 267 E CB 0.654 30.312 29.700 -0.070 0.000 0.923 267 E HN 0.137 nan 8.360 nan 0.000 0.486 268 P HA -0.164 nan 4.420 nan 0.000 0.215 268 P C 1.629 178.092 177.300 -1.395 0.000 1.157 268 P CA 1.129 63.575 63.100 -1.090 0.000 0.863 268 P CB 0.134 31.242 31.700 -0.987 0.000 0.787 269 L N -0.411 120.294 121.223 -0.864 0.000 2.027 269 L HA -0.131 4.195 4.340 -0.025 0.000 0.206 269 L C 2.765 179.368 176.870 -0.445 0.000 1.074 269 L CA 1.574 55.981 54.840 -0.722 0.000 0.745 269 L CB -1.228 40.547 42.059 -0.474 0.000 0.898 269 L HN 0.082 nan 8.230 nan 0.000 0.433 270 N N -0.008 118.503 118.700 -0.315 0.000 2.084 270 N HA -0.199 4.526 4.740 -0.025 0.000 0.190 270 N C 2.005 177.426 175.510 -0.148 0.000 1.030 270 N CA 1.844 54.788 53.050 -0.177 0.000 0.849 270 N CB 0.042 38.460 38.487 -0.114 0.000 1.012 270 N HN 0.350 nan 8.380 nan 0.000 0.423 271 C N 0.560 119.740 119.300 -0.201 0.000 2.413 271 C HA -0.091 4.354 4.460 -0.025 0.000 0.276 271 C C 2.482 177.427 174.990 -0.075 0.000 1.248 271 C CA 0.201 59.154 59.018 -0.110 0.000 1.742 271 C CB -1.649 26.045 27.740 -0.076 0.000 2.017 271 C HN 0.453 nan 8.230 nan 0.000 0.481 272 F N 1.147 120.836 119.950 -0.434 0.000 2.126 272 F HA -0.149 4.359 4.527 -0.031 0.000 0.299 272 F C 2.815 178.484 175.800 -0.218 0.000 1.096 272 F CA 1.748 59.517 58.000 -0.386 0.000 1.255 272 F CB -1.603 37.127 39.000 -0.451 0.000 0.997 272 F HN 0.232 nan 8.300 nan 0.000 0.479 273 S N 0.154 115.858 115.700 0.007 0.000 2.368 273 S HA -0.119 4.337 4.470 -0.025 0.000 0.224 273 S C 2.191 176.776 174.600 -0.026 0.000 1.029 273 S CA 0.979 59.168 58.200 -0.018 0.000 0.988 273 S CB -0.388 62.786 63.200 -0.042 0.000 0.838 273 S HN 0.289 nan 8.310 nan 0.000 0.462 274 I N 1.122 121.691 120.570 -0.002 0.000 2.179 274 I HA -0.158 3.997 4.170 -0.025 0.000 0.242 274 I C 2.180 178.331 176.117 0.058 0.000 1.088 274 I CA 1.211 62.539 61.300 0.047 0.000 1.357 274 I CB -0.369 37.686 38.000 0.092 0.000 1.051 274 I HN 0.323 nan 8.210 nan 0.000 0.409 275 I N 0.260 120.858 120.570 0.046 0.000 2.163 275 I HA -0.362 3.793 4.170 -0.025 0.000 0.243 275 I C 2.716 178.839 176.117 0.009 0.000 1.085 275 I CA 1.584 62.910 61.300 0.044 0.000 1.347 275 I CB -0.396 37.615 38.000 0.017 0.000 1.044 275 I HN 0.359 nan 8.210 nan 0.000 0.408 276 Q N 0.949 120.735 119.800 -0.024 0.000 2.046 276 Q HA -0.255 4.070 4.340 -0.025 0.000 0.200 276 Q C 2.429 178.386 176.000 -0.072 0.000 0.975 276 Q CA 1.554 57.333 55.803 -0.039 0.000 0.836 276 Q CB -0.061 28.656 28.738 -0.035 0.000 0.896 276 Q HN 0.346 nan 8.270 nan 0.000 0.428 277 R N -0.900 119.516 120.500 -0.140 0.000 2.081 277 R HA -0.159 4.166 4.340 -0.025 0.000 0.235 277 R C 1.160 177.241 176.300 -0.365 0.000 1.131 277 R CA 1.687 57.605 56.100 -0.302 0.000 0.960 277 R CB -0.016 30.003 30.300 -0.469 0.000 0.856 277 R HN 0.418 nan 8.270 nan 0.000 0.436 278 H N -0.089 118.986 119.070 0.009 0.000 2.652 278 H HA 0.170 4.711 4.556 -0.026 0.000 0.274 278 H C -0.003 175.331 175.328 0.010 0.000 1.021 278 H CA -0.013 56.041 56.048 0.010 0.000 1.187 278 H CB 0.877 30.646 29.762 0.012 0.000 1.505 278 H HN 0.211 nan 8.280 nan 0.000 0.530 279 Q N 0.250 120.096 119.800 0.076 0.000 2.463 279 Q HA -0.133 4.193 4.340 -0.025 0.000 0.299 279 Q C -0.179 175.858 176.000 0.062 0.000 1.353 279 Q CA 0.197 56.030 55.803 0.051 0.000 0.828 279 Q CB -2.311 26.451 28.738 0.039 0.000 1.157 279 Q HN 0.170 nan 8.270 nan 0.000 0.436 280 V N 2.124 122.083 119.914 0.076 0.000 2.599 280 V HA -0.062 4.043 4.120 -0.025 0.000 0.300 280 V C 1.485 177.616 176.094 0.062 0.000 1.034 280 V CA 1.135 63.480 62.300 0.076 0.000 1.115 280 V CB 0.855 32.737 31.823 0.098 0.000 0.934 280 V HN 0.583 nan 8.190 nan 0.000 0.485 281 N N 3.413 122.145 118.700 0.053 0.000 2.184 281 N HA 0.208 4.933 4.740 -0.025 0.000 0.206 281 N C -0.224 175.318 175.510 0.053 0.000 1.151 281 N CA -0.047 53.032 53.050 0.047 0.000 0.878 281 N CB 0.582 39.088 38.487 0.031 0.000 1.014 281 N HN 0.608 nan 8.380 nan 0.000 0.512 282 M N 0.403 120.037 119.600 0.057 0.000 2.433 282 M HA 0.710 5.175 4.480 -0.025 0.000 0.290 282 M C -2.064 174.273 176.300 0.062 0.000 1.173 282 M CA -0.672 54.659 55.300 0.052 0.000 0.905 282 M CB 2.393 35.009 32.600 0.026 0.000 1.692 282 M HN 0.097 nan 8.290 nan 0.000 0.462 283 A N 1.924 124.776 122.820 0.053 0.000 2.569 283 A HA 0.938 5.243 4.320 -0.025 0.000 0.290 283 A C -1.497 176.035 177.584 -0.087 0.000 1.136 283 A CA -0.623 51.425 52.037 0.018 0.000 0.710 283 A CB 2.079 21.159 19.000 0.133 0.000 1.303 283 A HN 0.692 nan 8.150 nan 0.000 0.413 284 S N -0.015 115.562 115.700 -0.205 0.000 2.677 284 S HA 0.714 5.170 4.470 -0.025 0.000 0.283 284 S C -0.989 173.364 174.600 -0.412 0.000 1.159 284 S CA -0.346 57.645 58.200 -0.349 0.000 1.001 284 S CB 0.822 63.640 63.200 -0.637 0.000 1.032 284 S HN 0.603 nan 8.310 nan 0.000 0.487 285 L N 1.978 123.024 121.223 -0.294 0.000 2.359 285 L HA 0.741 5.066 4.340 -0.025 0.000 0.256 285 L C -0.369 176.445 176.870 -0.092 0.000 1.026 285 L CA -1.356 53.306 54.840 -0.297 0.000 0.828 285 L CB 1.832 43.577 42.059 -0.523 0.000 1.406 285 L HN 0.529 nan 8.230 nan 0.000 0.413 286 V N -2.071 117.768 119.914 -0.125 0.000 2.837 286 V HA 0.434 4.539 4.120 -0.025 0.000 0.310 286 V C -2.179 173.808 176.094 -0.178 0.000 1.059 286 V CA -1.427 60.811 62.300 -0.104 0.000 1.004 286 V CB 1.087 32.872 31.823 -0.064 0.000 1.045 286 V HN 0.564 nan 8.190 nan 0.000 0.465 287 P HA -0.182 nan 4.420 nan 0.000 0.216 287 P C 2.090 179.398 177.300 0.014 0.000 1.153 287 P CA 2.490 65.548 63.100 -0.070 0.000 0.858 287 P CB -0.012 31.749 31.700 0.102 0.000 0.789 288 S N -0.584 115.116 115.700 0.000 0.000 2.383 288 S HA -0.203 4.252 4.470 -0.025 0.000 0.229 288 S C 2.069 176.666 174.600 -0.005 0.000 1.030 288 S CA 1.474 59.682 58.200 0.012 0.000 1.002 288 S CB -1.443 61.761 63.200 0.006 0.000 0.829 288 S HN 0.144 nan 8.310 nan 0.000 0.467 289 A N 1.359 124.136 122.820 -0.073 0.000 1.929 289 A HA 0.189 4.494 4.320 -0.025 0.000 0.216 289 A C 2.415 179.888 177.584 -0.186 0.000 1.176 289 A CA 1.235 53.196 52.037 -0.127 0.000 0.628 289 A CB -1.020 17.838 19.000 -0.236 0.000 0.816 289 A HN 0.454 nan 8.150 nan 0.000 0.444 290 V N 0.571 120.365 119.914 -0.200 0.000 2.324 290 V HA -0.326 3.779 4.120 -0.025 0.000 0.250 290 V C 2.415 178.589 176.094 0.133 0.000 1.060 290 V CA 2.227 64.477 62.300 -0.084 0.000 1.042 290 V CB -0.810 31.005 31.823 -0.013 0.000 0.650 290 V HN 0.583 nan 8.190 nan 0.000 0.450 291 I N -0.767 119.882 120.570 0.131 0.000 2.163 291 I HA -0.323 3.832 4.170 -0.025 0.000 0.243 291 I C 2.568 178.787 176.117 0.171 0.000 1.085 291 I CA 1.920 63.310 61.300 0.150 0.000 1.347 291 I CB -0.362 37.706 38.000 0.113 0.000 1.044 291 I HN 0.276 nan 8.210 nan 0.000 0.408 292 M N -0.794 118.907 119.600 0.168 0.000 2.080 292 M HA -0.250 4.215 4.480 -0.025 0.000 0.260 292 M C 2.249 178.728 176.300 0.298 0.000 1.068 292 M CA 2.110 57.525 55.300 0.192 0.000 1.109 292 M CB -0.627 32.078 32.600 0.175 0.000 1.342 292 M HN 0.279 nan 8.290 nan 0.000 0.405 293 W N 0.857 122.201 121.300 0.075 0.000 2.355 293 W HA -0.084 4.583 4.660 0.012 0.000 0.309 293 W C 2.176 178.861 176.519 0.278 0.000 1.206 293 W CA 0.903 58.378 57.345 0.217 0.000 1.284 293 W CB -1.157 28.465 29.460 0.271 0.000 1.145 293 W HN 0.151 nan 8.180 nan 0.000 0.502 294 L N -0.019 121.459 121.223 0.424 0.000 2.042 294 L HA -0.218 4.107 4.340 -0.025 0.000 0.210 294 L C 2.413 179.419 176.870 0.227 0.000 1.076 294 L CA 1.353 56.365 54.840 0.287 0.000 0.749 294 L CB -0.824 41.364 42.059 0.216 0.000 0.893 294 L HN -0.034 nan 8.230 nan 0.000 0.432 295 E N 0.152 120.473 120.200 0.202 0.000 2.204 295 E HA -0.166 4.169 4.350 -0.025 0.000 0.195 295 E C 1.859 178.562 176.600 0.173 0.000 0.990 295 E CA 0.930 57.421 56.400 0.152 0.000 0.821 295 E CB 0.054 29.824 29.700 0.116 0.000 0.750 295 E HN 0.468 nan 8.360 nan 0.000 0.477 296 K N -0.346 120.195 120.400 0.233 0.000 2.367 296 K HA 0.234 4.539 4.320 -0.025 0.000 0.195 296 K C 1.921 178.810 176.600 0.482 0.000 1.060 296 K CA 0.493 56.962 56.287 0.303 0.000 1.022 296 K CB 0.561 33.146 32.500 0.142 0.000 0.894 296 K HN -0.032 nan 8.250 nan 0.000 0.540 297 A N 1.906 124.974 122.820 0.413 0.000 1.978 297 A HA -0.121 4.184 4.320 -0.025 0.000 0.220 297 A C 2.366 180.033 177.584 0.139 0.000 1.170 297 A CA 1.916 54.096 52.037 0.239 0.000 0.636 297 A CB -0.451 18.637 19.000 0.147 0.000 0.810 297 A HN 0.261 nan 8.150 nan 0.000 0.448 298 A N -1.254 121.646 122.820 0.133 0.000 1.908 298 A HA -0.153 4.152 4.320 -0.025 0.000 0.218 298 A C 2.151 179.736 177.584 0.002 0.000 1.181 298 A CA 1.997 54.068 52.037 0.056 0.000 0.627 298 A CB -0.677 18.354 19.000 0.052 0.000 0.818 298 A HN 0.487 nan 8.150 nan 0.000 0.445 299 Q N -2.561 117.238 119.800 -0.002 0.000 2.378 299 Q HA 0.001 4.326 4.340 -0.025 0.000 0.205 299 Q C 0.259 175.980 176.000 -0.466 0.000 0.954 299 Q CA 1.033 56.683 55.803 -0.254 0.000 0.901 299 Q CB -0.398 28.116 28.738 -0.374 0.000 0.981 299 Q HN 0.959 nan 8.270 nan 0.000 0.483 300 Y N -1.159 119.134 120.300 -0.012 0.000 2.715 300 Y HA 0.360 4.895 4.550 -0.025 0.000 0.255 300 Y C 1.395 177.165 175.900 -0.217 0.000 1.139 300 Y CA -0.733 57.322 58.100 -0.076 0.000 1.151 300 Y CB 0.441 38.922 38.460 0.036 0.000 1.201 300 Y HN 0.060 nan 8.280 nan 0.000 0.556 301 K N 0.462 120.821 120.400 -0.069 0.000 2.059 301 K HA -0.280 4.025 4.320 -0.025 0.000 0.212 301 K C 1.476 178.016 176.600 -0.100 0.000 1.050 301 K CA 2.323 58.552 56.287 -0.098 0.000 0.927 301 K CB -0.105 32.361 32.500 -0.058 0.000 0.714 301 K HN 0.311 nan 8.250 nan 0.000 0.447 302 D N 0.593 120.952 120.400 -0.068 0.000 2.178 302 D HA -0.149 4.476 4.640 -0.025 0.000 0.201 302 D C 1.844 178.108 176.300 -0.059 0.000 0.980 302 D CA 1.192 55.161 54.000 -0.052 0.000 0.842 302 D CB 0.145 40.923 40.800 -0.036 0.000 0.948 302 D HN 0.191 nan 8.370 nan 0.000 0.472 303 Q N -0.555 119.210 119.800 -0.059 0.000 2.226 303 Q HA -0.082 4.243 4.340 -0.025 0.000 0.204 303 Q C 1.842 177.753 176.000 -0.148 0.000 0.975 303 Q CA 1.139 56.901 55.803 -0.068 0.000 0.866 303 Q CB -0.029 28.707 28.738 -0.004 0.000 0.915 303 Q HN 0.636 nan 8.270 nan 0.000 0.440 304 I N -2.319 118.110 120.570 -0.235 0.000 3.974 304 I HA 0.073 4.228 4.170 -0.025 0.000 0.334 304 I C 1.492 177.541 176.117 -0.112 0.000 1.437 304 I CA -0.252 60.907 61.300 -0.236 0.000 1.113 304 I CB 0.191 37.914 38.000 -0.462 0.000 1.063 304 I HN -0.094 nan 8.210 nan 0.000 0.400 305 Q N 2.109 121.862 119.800 -0.079 0.000 2.124 305 Q HA -0.179 4.146 4.340 -0.025 0.000 0.202 305 Q C 2.045 178.037 176.000 -0.014 0.000 0.977 305 Q CA 2.318 58.097 55.803 -0.040 0.000 0.850 305 Q CB -1.062 27.657 28.738 -0.032 0.000 0.901 305 Q HN 0.653 nan 8.270 nan 0.000 0.429 306 S N 0.425 116.118 115.700 -0.012 0.000 2.469 306 S HA -0.039 4.416 4.470 -0.025 0.000 0.238 306 S C 0.786 175.400 174.600 0.024 0.000 0.998 306 S CA 0.008 58.212 58.200 0.007 0.000 0.957 306 S CB -0.661 62.545 63.200 0.011 0.000 0.764 306 S HN 0.395 nan 8.310 nan 0.000 0.514 307 L N 1.783 123.025 121.223 0.031 0.000 2.559 307 L HA 0.123 4.449 4.340 -0.025 0.000 0.274 307 L C 1.433 178.335 176.870 0.055 0.000 1.205 307 L CA 0.009 54.886 54.840 0.062 0.000 0.907 307 L CB 0.377 42.494 42.059 0.097 0.000 1.153 307 L HN 0.228 nan 8.230 nan 0.000 0.490 308 K N 3.163 123.595 120.400 0.054 0.000 2.399 308 K HA 0.290 4.595 4.320 -0.025 0.000 0.196 308 K C -0.458 176.174 176.600 0.053 0.000 1.117 308 K CA 0.112 56.427 56.287 0.046 0.000 0.965 308 K CB 0.840 33.359 32.500 0.032 0.000 0.983 308 K HN 0.338 nan 8.250 nan 0.000 0.531 309 L N 1.063 122.321 121.223 0.059 0.000 2.493 309 L HA 0.459 4.785 4.340 -0.025 0.000 0.265 309 L C -1.991 174.920 176.870 0.068 0.000 0.954 309 L CA -0.869 54.006 54.840 0.059 0.000 0.844 309 L CB 1.906 43.989 42.059 0.039 0.000 1.302 309 L HN -0.109 nan 8.230 nan 0.000 0.405 310 L N 3.986 125.254 121.223 0.075 0.000 2.349 310 L HA 0.580 4.905 4.340 -0.025 0.000 0.278 310 L C -0.824 176.081 176.870 0.058 0.000 0.996 310 L CA 0.048 54.921 54.840 0.056 0.000 0.825 310 L CB 1.821 43.919 42.059 0.065 0.000 1.243 310 L HN 0.719 nan 8.230 nan 0.000 0.412 311 Q N 3.732 123.568 119.800 0.061 0.000 2.259 311 Q HA 0.605 4.930 4.340 -0.025 0.000 0.249 311 Q C -1.158 174.907 176.000 0.107 0.000 0.914 311 Q CA -0.707 55.184 55.803 0.146 0.000 0.904 311 Q CB 2.322 31.242 28.738 0.304 0.000 1.213 311 Q HN 0.514 nan 8.270 nan 0.000 0.428 312 V N 1.366 121.300 119.914 0.033 0.000 2.483 312 V HA 0.801 4.906 4.120 -0.025 0.000 0.297 312 V C 0.101 176.085 176.094 -0.185 0.000 1.027 312 V CA -0.576 61.611 62.300 -0.188 0.000 0.855 312 V CB 1.604 32.977 31.823 -0.751 0.000 0.995 312 V HN 0.927 nan 8.190 nan 0.000 0.424 313 G N 1.636 110.318 108.800 -0.197 0.000 2.727 313 G HA2 0.679 4.625 3.960 -0.025 0.000 0.289 313 G HA3 0.679 4.625 3.960 -0.025 0.000 0.289 313 G C 0.415 175.147 174.900 -0.279 0.000 1.418 313 G CA 0.135 44.978 45.100 -0.429 0.000 0.818 313 G HN 1.472 nan 8.290 nan 0.000 0.486 314 G N -1.718 106.953 108.800 -0.215 0.000 2.284 314 G HA2 0.392 4.337 3.960 -0.025 0.000 0.216 314 G HA3 0.392 4.337 3.960 -0.025 0.000 0.216 314 G C 0.465 175.357 174.900 -0.013 0.000 1.009 314 G CA 1.236 46.286 45.100 -0.082 0.000 0.625 314 G HN 2.406 nan 8.290 nan 0.000 0.501 315 A N -0.911 121.895 122.820 -0.023 0.000 2.536 315 A HA 0.863 5.169 4.320 -0.025 0.000 0.293 315 A C 0.185 177.788 177.584 0.031 0.000 1.119 315 A CA 0.893 52.935 52.037 0.007 0.000 0.654 315 A CB 0.328 19.339 19.000 0.017 0.000 1.291 315 A HN 1.775 nan 8.150 nan 0.000 0.439 316 S N -0.441 115.285 115.700 0.043 0.000 2.546 316 S HA 0.397 4.852 4.470 -0.025 0.000 0.290 316 S C -0.893 173.821 174.600 0.190 0.000 1.290 316 S CA 0.390 58.633 58.200 0.071 0.000 1.069 316 S CB -0.473 62.749 63.200 0.038 0.000 0.846 316 S HN 1.296 nan 8.310 nan 0.000 0.495 317 F N 7.936 127.875 119.950 -0.018 0.000 2.824 317 F HA 0.450 4.995 4.527 0.029 0.000 0.375 317 F C -2.347 173.461 175.800 0.012 0.000 1.190 317 F CA -2.402 55.599 58.000 0.003 0.000 1.180 317 F CB 1.087 40.094 39.000 0.011 0.000 1.477 317 F HN 0.420 nan 8.300 nan 0.000 0.542 318 P HA 0.056 nan 4.420 nan 0.000 0.269 318 P C 0.828 177.938 177.300 -0.317 0.000 1.215 318 P CA 0.105 63.093 63.100 -0.187 0.000 0.780 318 P CB 0.958 32.584 31.700 -0.123 0.000 0.898 319 E N 1.550 121.642 120.200 -0.179 0.000 2.114 319 E HA -0.245 4.090 4.350 -0.025 0.000 0.199 319 E C 1.598 178.064 176.600 -0.222 0.000 1.008 319 E CA 2.091 58.401 56.400 -0.150 0.000 0.810 319 E CB -0.151 29.510 29.700 -0.064 0.000 0.739 319 E HN 0.528 nan 8.360 nan 0.000 0.456 320 S N 0.130 115.712 115.700 -0.197 0.000 2.419 320 S HA -0.117 4.338 4.470 -0.025 0.000 0.233 320 S C 2.056 176.530 174.600 -0.210 0.000 1.016 320 S CA 0.826 58.917 58.200 -0.181 0.000 0.974 320 S CB -0.326 62.801 63.200 -0.121 0.000 0.786 320 S HN 0.300 nan 8.310 nan 0.000 0.492 321 L N 0.972 122.014 121.223 -0.301 0.000 2.102 321 L HA 0.117 4.442 4.340 -0.025 0.000 0.202 321 L C 3.210 179.850 176.870 -0.384 0.000 1.076 321 L CA 0.923 55.571 54.840 -0.320 0.000 0.761 321 L CB -0.927 40.895 42.059 -0.395 0.000 0.921 321 L HN 0.438 nan 8.230 nan 0.000 0.444 322 A N 0.470 122.887 122.820 -0.672 0.000 1.892 322 A HA -0.259 4.046 4.320 -0.025 0.000 0.218 322 A C 2.317 179.899 177.584 -0.004 0.000 1.188 322 A CA 1.793 53.686 52.037 -0.241 0.000 0.631 322 A CB -0.589 18.375 19.000 -0.059 0.000 0.822 322 A HN 0.339 nan 8.150 nan 0.000 0.447 323 R N -0.717 119.566 120.500 -0.361 0.000 2.193 323 R HA -0.108 4.217 4.340 -0.025 0.000 0.229 323 R C 2.167 178.292 176.300 -0.293 0.000 1.110 323 R CA 1.332 56.996 56.100 -0.726 0.000 0.988 323 R CB -0.222 29.658 30.300 -0.700 0.000 0.871 323 R HN 0.698 nan 8.270 nan 0.000 0.458 324 Q N -0.058 119.669 119.800 -0.121 0.000 2.378 324 Q HA -0.037 4.289 4.340 -0.025 0.000 0.205 324 Q C 1.984 178.033 176.000 0.082 0.000 0.954 324 Q CA 0.575 56.369 55.803 -0.015 0.000 0.901 324 Q CB 0.323 29.067 28.738 0.009 0.000 0.981 324 Q HN 0.163 nan 8.270 nan 0.000 0.483 325 V N 1.998 122.006 119.914 0.156 0.000 2.237 325 V HA -0.199 3.906 4.120 -0.025 0.000 0.245 325 V C -0.806 175.400 176.094 0.187 0.000 1.046 325 V CA 2.061 64.494 62.300 0.222 0.000 1.007 325 V CB -1.481 30.526 31.823 0.306 0.000 0.638 325 V HN 0.314 nan 8.190 nan 0.000 0.445 326 P HA -0.066 nan 4.420 nan 0.000 0.219 326 P C 1.480 178.845 177.300 0.108 0.000 1.150 326 P CA 2.214 65.415 63.100 0.168 0.000 0.814 326 P CB 0.004 31.841 31.700 0.228 0.000 0.787 327 E N 0.236 120.483 120.200 0.079 0.000 2.046 327 E HA -0.072 4.263 4.350 -0.025 0.000 0.190 327 E C 2.151 178.781 176.600 0.050 0.000 0.982 327 E CA 1.698 58.125 56.400 0.044 0.000 0.800 327 E CB -1.418 28.287 29.700 0.008 0.000 0.756 327 E HN 0.116 nan 8.360 nan 0.000 0.449 328 V N -0.082 119.873 119.914 0.069 0.000 2.685 328 V HA 0.099 4.204 4.120 -0.025 0.000 0.244 328 V C 2.412 178.555 176.094 0.081 0.000 1.054 328 V CA 1.038 63.383 62.300 0.075 0.000 1.076 328 V CB 0.052 31.933 31.823 0.097 0.000 0.725 328 V HN 0.478 nan 8.190 nan 0.000 0.467 329 L N -0.163 121.126 121.223 0.110 0.000 2.585 329 L HA 0.286 4.611 4.340 -0.025 0.000 0.226 329 L C 0.422 177.337 176.870 0.075 0.000 1.113 329 L CA 0.043 54.949 54.840 0.110 0.000 0.876 329 L CB -0.225 41.954 42.059 0.200 0.000 1.072 329 L HN 0.372 nan 8.230 nan 0.000 0.468 330 N N 0.993 119.736 118.700 0.072 0.000 2.725 330 N HA -0.171 4.555 4.740 -0.025 0.000 0.251 330 N C -0.442 175.107 175.510 0.066 0.000 1.031 330 N CA 1.152 54.236 53.050 0.057 0.000 0.720 330 N CB -1.658 36.845 38.487 0.027 0.000 0.930 330 N HN 0.572 nan 8.380 nan 0.000 0.543 331 C N -2.710 116.645 119.300 0.092 0.000 3.288 331 C HA 0.646 5.091 4.460 -0.025 0.000 0.318 331 C C -0.095 174.958 174.990 0.105 0.000 1.356 331 C CA -1.407 57.665 59.018 0.091 0.000 1.359 331 C CB 2.121 29.921 27.740 0.100 0.000 1.688 331 C HN 0.074 nan 8.230 nan 0.000 0.467 332 K N 0.846 121.297 120.400 0.085 0.000 2.202 332 K HA 0.569 4.874 4.320 -0.025 0.000 0.264 332 K C -0.579 176.077 176.600 0.093 0.000 1.010 332 K CA -0.256 56.078 56.287 0.078 0.000 0.940 332 K CB 0.940 33.466 32.500 0.043 0.000 0.983 332 K HN 0.772 nan 8.250 nan 0.000 0.475 333 L N 1.154 122.429 121.223 0.087 0.000 2.317 333 L HA 0.298 4.623 4.340 -0.025 0.000 0.281 333 L C -0.538 176.367 176.870 0.058 0.000 1.024 333 L CA 0.018 54.923 54.840 0.109 0.000 0.810 333 L CB 1.473 43.646 42.059 0.190 0.000 1.240 333 L HN 0.599 nan 8.230 nan 0.000 0.427 334 Q N 3.567 123.420 119.800 0.088 0.000 2.321 334 Q HA 0.399 4.724 4.340 -0.025 0.000 0.270 334 Q C -1.484 174.587 176.000 0.119 0.000 1.032 334 Q CA -0.651 55.209 55.803 0.097 0.000 0.784 334 Q CB 1.630 30.438 28.738 0.116 0.000 1.264 334 Q HN 0.707 nan 8.270 nan 0.000 0.448 335 Q N 1.799 121.667 119.800 0.114 0.000 2.235 335 Q HA 0.491 4.816 4.340 -0.025 0.000 0.250 335 Q C -0.986 175.046 176.000 0.053 0.000 0.909 335 Q CA -0.529 55.330 55.803 0.094 0.000 0.910 335 Q CB 2.111 30.928 28.738 0.132 0.000 1.223 335 Q HN 0.415 nan 8.270 nan 0.000 0.432 336 V N 3.448 123.328 119.914 -0.057 0.000 2.525 336 V HA 0.325 4.431 4.120 -0.025 0.000 0.299 336 V C -1.149 174.826 176.094 -0.197 0.000 1.034 336 V CA -0.774 61.394 62.300 -0.221 0.000 0.863 336 V CB 1.301 32.907 31.823 -0.361 0.000 0.999 336 V HN 0.626 nan 8.190 nan 0.000 0.423 337 F N 4.717 124.486 119.950 -0.302 0.000 2.366 337 F HA 0.897 5.388 4.527 -0.061 0.000 0.366 337 F C 0.240 175.905 175.800 -0.224 0.000 1.096 337 F CA -0.915 56.951 58.000 -0.224 0.000 1.060 337 F CB 0.959 39.887 39.000 -0.119 0.000 1.282 337 F HN 0.579 nan 8.300 nan 0.000 0.450 338 G N 6.092 114.678 108.800 -0.356 0.000 2.818 338 G HA2 0.738 4.683 3.960 -0.025 0.000 0.286 338 G HA3 0.738 4.683 3.960 -0.025 0.000 0.286 338 G C -1.521 173.249 174.900 -0.217 0.000 1.364 338 G CA -1.166 43.692 45.100 -0.404 0.000 0.938 338 G HN 0.770 nan 8.290 nan 0.000 0.490 339 M N -1.163 118.351 119.600 -0.143 0.000 2.421 339 M HA 0.667 5.132 4.480 -0.025 0.000 0.287 339 M C 0.460 176.729 176.300 -0.052 0.000 1.183 339 M CA -0.914 54.360 55.300 -0.043 0.000 0.916 339 M CB 2.145 34.747 32.600 0.003 0.000 1.701 339 M HN 0.714 nan 8.290 nan 0.000 0.470 340 A N 0.875 123.656 122.820 -0.066 0.000 2.070 340 A HA -0.078 4.228 4.320 -0.025 0.000 0.220 340 A C 1.530 178.984 177.584 -0.217 0.000 1.159 340 A CA 1.965 53.939 52.037 -0.105 0.000 0.656 340 A CB -0.694 18.227 19.000 -0.132 0.000 0.800 340 A HN 0.978 nan 8.150 nan 0.000 0.453 341 E N -1.249 118.729 120.200 -0.370 0.000 2.338 341 E HA 0.262 4.597 4.350 -0.025 0.000 0.197 341 E C 1.328 177.678 176.600 -0.415 0.000 1.007 341 E CA 0.961 56.849 56.400 -0.853 0.000 0.849 341 E CB 0.025 29.035 29.700 -1.149 0.000 0.774 341 E HN 0.665 nan 8.360 nan 0.000 0.506 342 G N -0.375 108.353 108.800 -0.120 0.000 1.960 342 G HA2 -0.134 3.812 3.960 -0.025 0.000 0.066 342 G HA3 -0.134 3.812 3.960 -0.025 0.000 0.066 342 G C -0.924 174.038 174.900 0.103 0.000 0.709 342 G CA -0.517 44.608 45.100 0.041 0.000 1.109 342 G HN 0.136 nan 8.290 nan 0.000 0.343 343 L N 1.986 123.156 121.223 -0.087 0.000 2.795 343 L HA 0.376 4.701 4.340 -0.025 0.000 0.290 343 L C -0.122 176.725 176.870 -0.039 0.000 1.206 343 L CA 0.379 55.176 54.840 -0.071 0.000 0.919 343 L CB 0.142 42.111 42.059 -0.151 0.000 1.227 343 L HN 0.494 nan 8.230 nan 0.000 0.483 344 V N 5.859 125.821 119.914 0.079 0.000 2.588 344 V HA 0.527 4.632 4.120 -0.025 0.000 0.304 344 V C -0.188 175.732 176.094 -0.291 0.000 1.042 344 V CA -0.937 61.219 62.300 -0.240 0.000 0.877 344 V CB 1.896 33.535 31.823 -0.306 0.000 0.996 344 V HN 0.844 nan 8.190 nan 0.000 0.425 345 N N 2.990 121.436 118.700 -0.423 0.000 2.361 345 N HA 0.619 5.344 4.740 -0.025 0.000 0.302 345 N C -1.674 173.613 175.510 -0.371 0.000 1.074 345 N CA -0.384 52.524 53.050 -0.237 0.000 0.850 345 N CB 2.573 41.030 38.487 -0.050 0.000 1.228 345 N HN 0.580 nan 8.380 nan 0.000 0.491 346 Y N -0.339 119.967 120.300 0.010 0.000 2.425 346 Y HA 0.197 4.728 4.550 -0.031 0.000 0.344 346 Y C 0.796 176.710 175.900 0.023 0.000 0.969 346 Y CA -0.978 57.129 58.100 0.011 0.000 1.052 346 Y CB 1.586 40.042 38.460 -0.007 0.000 1.215 346 Y HN 0.405 nan 8.280 nan 0.000 0.451 347 T N 0.855 115.517 114.554 0.179 0.000 2.930 347 T HA 0.373 4.708 4.350 -0.025 0.000 0.306 347 T C 0.142 174.903 174.700 0.102 0.000 1.045 347 T CA -0.984 61.181 62.100 0.109 0.000 1.134 347 T CB 0.519 69.423 68.868 0.059 0.000 0.961 347 T HN 0.366 nan 8.240 nan 0.000 0.545 348 R N 2.131 122.665 120.500 0.056 0.000 2.500 348 R HA 0.350 4.676 4.340 -0.025 0.000 0.275 348 R C 1.555 177.856 176.300 0.002 0.000 1.051 348 R CA -1.163 54.953 56.100 0.026 0.000 1.088 348 R CB 0.253 30.565 30.300 0.021 0.000 1.063 348 R HN 0.740 nan 8.270 nan 0.000 0.511 349 L N 0.889 122.105 121.223 -0.012 0.000 2.362 349 L HA -0.156 4.169 4.340 -0.025 0.000 0.219 349 L C 0.954 177.814 176.870 -0.016 0.000 1.134 349 L CA 1.256 56.086 54.840 -0.016 0.000 0.807 349 L CB -0.307 41.740 42.059 -0.020 0.000 0.927 349 L HN 0.608 nan 8.230 nan 0.000 0.447 350 D N -2.828 117.565 120.400 -0.011 0.000 2.462 350 D HA 0.045 4.671 4.640 -0.025 0.000 0.221 350 D C 0.208 176.502 176.300 -0.010 0.000 1.173 350 D CA -0.393 53.602 54.000 -0.009 0.000 0.831 350 D CB -0.126 40.673 40.800 -0.002 0.000 1.001 350 D HN -0.001 nan 8.370 nan 0.000 0.499 351 D N 1.016 121.407 120.400 -0.016 0.000 2.378 351 D HA 0.086 4.711 4.640 -0.025 0.000 0.238 351 D C 0.758 177.036 176.300 -0.037 0.000 1.180 351 D CA 0.113 54.102 54.000 -0.020 0.000 0.895 351 D CB 1.110 41.897 40.800 -0.022 0.000 1.192 351 D HN 0.212 nan 8.370 nan 0.000 0.438 352 S N 0.490 116.175 115.700 -0.027 0.000 2.600 352 S HA 0.063 4.518 4.470 -0.025 0.000 0.265 352 S C 0.734 175.294 174.600 -0.066 0.000 1.325 352 S CA -0.563 57.623 58.200 -0.024 0.000 1.002 352 S CB 0.902 64.104 63.200 0.003 0.000 0.921 352 S HN 0.250 nan 8.310 nan 0.000 0.554 353 D N 0.764 121.141 120.400 -0.038 0.000 2.123 353 D HA -0.091 4.534 4.640 -0.025 0.000 0.196 353 D C 1.798 178.112 176.300 0.024 0.000 0.992 353 D CA 1.650 55.619 54.000 -0.052 0.000 0.833 353 D CB -0.356 40.552 40.800 0.180 0.000 0.954 353 D HN 0.781 nan 8.370 nan 0.000 0.455 354 E N 0.650 120.894 120.200 0.074 0.000 2.051 354 E HA -0.166 4.169 4.350 -0.025 0.000 0.192 354 E C 2.038 178.667 176.600 0.048 0.000 0.991 354 E CA 1.203 57.658 56.400 0.092 0.000 0.799 354 E CB -0.084 29.656 29.700 0.067 0.000 0.748 354 E HN 0.316 nan 8.360 nan 0.000 0.449 355 Q N -0.347 119.456 119.800 0.006 0.000 2.061 355 Q HA -0.151 4.174 4.340 -0.025 0.000 0.204 355 Q C 2.355 178.338 176.000 -0.028 0.000 0.984 355 Q CA 1.683 57.485 55.803 -0.001 0.000 0.846 355 Q CB -0.180 28.556 28.738 -0.004 0.000 0.902 355 Q HN 0.385 nan 8.270 nan 0.000 0.421 356 I N -0.552 119.938 120.570 -0.134 0.000 2.252 356 I HA -0.223 3.932 4.170 -0.025 0.000 0.245 356 I C 1.440 177.448 176.117 -0.181 0.000 1.102 356 I CA 0.987 62.147 61.300 -0.233 0.000 1.385 356 I CB -0.032 37.688 38.000 -0.467 0.000 1.064 356 I HN 0.132 nan 8.210 nan 0.000 0.414 357 F N -0.013 119.965 119.950 0.047 0.000 2.664 357 F HA -0.018 4.484 4.527 -0.040 0.000 0.296 357 F C 2.297 178.097 175.800 -0.001 0.000 1.125 357 F CA 0.991 59.004 58.000 0.021 0.000 1.444 357 F CB -0.559 38.440 39.000 -0.001 0.000 1.114 357 F HN 0.103 nan 8.300 nan 0.000 0.576 358 T N -4.133 110.514 114.554 0.155 0.000 3.058 358 T HA 0.222 4.557 4.350 -0.025 0.000 0.278 358 T C 0.503 175.238 174.700 0.059 0.000 0.974 358 T CA 0.403 62.556 62.100 0.089 0.000 0.893 358 T CB -0.435 68.476 68.868 0.072 0.000 1.138 358 T HN 0.085 nan 8.240 nan 0.000 0.529 359 T N -0.465 114.126 114.554 0.062 0.000 2.916 359 T HA 0.626 4.961 4.350 -0.025 0.000 0.292 359 T C -0.366 174.374 174.700 0.066 0.000 1.064 359 T CA -0.678 61.452 62.100 0.050 0.000 1.011 359 T CB 2.232 71.127 68.868 0.045 0.000 1.152 359 T HN -0.114 nan 8.240 nan 0.000 0.510 360 Q N 0.467 120.304 119.800 0.062 0.000 2.189 360 Q HA 0.546 4.871 4.340 -0.025 0.000 0.221 360 Q C 1.017 177.092 176.000 0.124 0.000 0.848 360 Q CA 0.644 56.501 55.803 0.091 0.000 1.007 360 Q CB 0.342 29.112 28.738 0.053 0.000 1.116 360 Q HN 1.314 nan 8.270 nan 0.000 0.481 361 G N 1.288 110.148 108.800 0.100 0.000 2.584 361 G HA2 -0.254 3.692 3.960 -0.025 0.000 0.229 361 G HA3 -0.254 3.692 3.960 -0.025 0.000 0.229 361 G C -0.709 174.255 174.900 0.106 0.000 1.320 361 G CA -0.362 44.799 45.100 0.101 0.000 0.891 361 G HN 0.424 nan 8.290 nan 0.000 0.573 362 R N -1.257 119.306 120.500 0.104 0.000 2.799 362 R HA 0.712 5.038 4.340 -0.025 0.000 0.270 362 R C -3.252 173.105 176.300 0.095 0.000 1.010 362 R CA -1.866 54.292 56.100 0.097 0.000 0.916 362 R CB 1.512 31.865 30.300 0.089 0.000 1.228 362 R HN 0.443 nan 8.270 nan 0.000 0.469 363 P HA 0.084 nan 4.420 nan 0.000 0.268 363 P C 0.665 178.043 177.300 0.130 0.000 1.208 363 P CA -0.114 63.042 63.100 0.093 0.000 0.777 363 P CB 0.515 32.271 31.700 0.092 0.000 0.875 364 I N -0.473 120.190 120.570 0.155 0.000 2.151 364 I HA -0.236 3.919 4.170 -0.025 0.000 0.243 364 I C 1.289 177.450 176.117 0.073 0.000 1.080 364 I CA 1.882 63.238 61.300 0.094 0.000 1.339 364 I CB -0.226 37.722 38.000 -0.087 0.000 1.039 364 I HN 0.336 nan 8.210 nan 0.000 0.409 365 S N -0.761 115.022 115.700 0.138 0.000 2.501 365 S HA 0.211 4.666 4.470 -0.025 0.000 0.301 365 S C 1.118 175.783 174.600 0.109 0.000 1.096 365 S CA -0.272 57.986 58.200 0.098 0.000 1.063 365 S CB 1.498 64.747 63.200 0.082 0.000 1.042 365 S HN 0.325 nan 8.310 nan 0.000 0.494 366 S N 2.380 118.159 115.700 0.132 0.000 2.442 366 S HA -0.068 4.387 4.470 -0.025 0.000 0.236 366 S C 0.617 175.327 174.600 0.184 0.000 1.007 366 S CA 1.062 59.358 58.200 0.160 0.000 0.965 366 S CB -0.211 63.100 63.200 0.185 0.000 0.773 366 S HN 0.769 nan 8.310 nan 0.000 0.504 367 D N 1.447 121.964 120.400 0.196 0.000 2.368 367 D HA 0.147 4.772 4.640 -0.025 0.000 0.218 367 D C -0.730 175.653 176.300 0.138 0.000 1.112 367 D CA 0.022 54.166 54.000 0.239 0.000 0.834 367 D CB 0.016 41.087 40.800 0.451 0.000 0.953 367 D HN 0.372 nan 8.370 nan 0.000 0.505 368 D N 2.073 122.528 120.400 0.091 0.000 2.342 368 D HA 0.073 4.698 4.640 -0.025 0.000 0.260 368 D C 0.271 176.625 176.300 0.090 0.000 1.278 368 D CA 0.442 54.472 54.000 0.049 0.000 0.910 368 D CB 0.785 41.615 40.800 0.050 0.000 1.079 368 D HN 0.151 nan 8.370 nan 0.000 0.496 369 E N 2.169 122.428 120.200 0.097 0.000 2.249 369 E HA 0.373 4.708 4.350 -0.025 0.000 0.280 369 E C -0.040 176.702 176.600 0.236 0.000 1.016 369 E CA -0.619 55.883 56.400 0.171 0.000 0.830 369 E CB 1.839 31.647 29.700 0.180 0.000 1.081 369 E HN 0.279 nan 8.360 nan 0.000 0.395 370 I N 2.872 123.572 120.570 0.216 0.000 2.466 370 I HA 0.289 4.445 4.170 -0.025 0.000 0.289 370 I C -0.291 175.875 176.117 0.081 0.000 1.026 370 I CA -0.687 60.702 61.300 0.149 0.000 1.078 370 I CB 1.544 39.600 38.000 0.093 0.000 1.249 370 I HN 0.398 nan 8.210 nan 0.000 0.429 371 K N 6.534 126.915 120.400 -0.030 0.000 2.270 371 K HA 0.697 5.003 4.320 -0.025 0.000 0.255 371 K C -0.887 175.662 176.600 -0.085 0.000 0.936 371 K CA -0.647 55.564 56.287 -0.126 0.000 0.809 371 K CB 2.811 35.115 32.500 -0.327 0.000 1.131 371 K HN 0.438 nan 8.250 nan 0.000 0.427 372 I N 3.714 124.257 120.570 -0.045 0.000 2.382 372 I HA 0.229 4.385 4.170 -0.025 0.000 0.285 372 I C -0.395 175.707 176.117 -0.024 0.000 1.007 372 I CA -1.031 60.254 61.300 -0.025 0.000 1.142 372 I CB 1.454 39.451 38.000 -0.005 0.000 1.289 372 I HN 0.292 nan 8.210 nan 0.000 0.453 373 V N 1.960 121.863 119.914 -0.019 0.000 2.914 373 V HA 0.664 4.769 4.120 -0.025 0.000 0.314 373 V C -0.574 175.474 176.094 -0.077 0.000 1.084 373 V CA -0.785 61.501 62.300 -0.023 0.000 0.963 373 V CB 1.925 33.775 31.823 0.045 0.000 1.025 373 V HN 0.697 nan 8.190 nan 0.000 0.432 374 D N 1.565 121.907 120.400 -0.097 0.000 2.447 374 D HA 0.239 4.865 4.640 -0.025 0.000 0.265 374 D C 0.798 176.944 176.300 -0.257 0.000 1.250 374 D CA -0.124 53.798 54.000 -0.131 0.000 1.046 374 D CB 0.467 41.219 40.800 -0.081 0.000 1.095 374 D HN 0.603 nan 8.370 nan 0.000 0.555 375 E N -1.173 118.896 120.200 -0.219 0.000 2.219 375 E HA -0.195 4.140 4.350 -0.025 0.000 0.198 375 E C 1.379 177.796 176.600 -0.304 0.000 0.998 375 E CA 1.385 57.623 56.400 -0.270 0.000 0.818 375 E CB -0.320 29.300 29.700 -0.133 0.000 0.741 375 E HN 0.392 nan 8.360 nan 0.000 0.477 376 Q N -1.160 118.539 119.800 -0.169 0.000 2.280 376 Q HA 0.159 4.484 4.340 -0.025 0.000 0.201 376 Q C -0.614 175.460 176.000 0.124 0.000 0.890 376 Q CA -0.144 55.659 55.803 0.000 0.000 0.947 376 Q CB -0.036 28.713 28.738 0.020 0.000 1.081 376 Q HN 0.318 nan 8.270 nan 0.000 0.502 377 Y N -3.090 117.206 120.300 -0.007 0.000 4.177 377 Y HA -0.342 4.193 4.550 -0.025 0.000 0.227 377 Y C 0.603 176.509 175.900 0.011 0.000 1.154 377 Y CA 0.632 58.741 58.100 0.014 0.000 1.887 377 Y CB -2.401 36.050 38.460 -0.014 0.000 1.594 377 Y HN 0.224 nan 8.280 nan 0.000 0.668 378 R N 1.365 121.902 120.500 0.061 0.000 2.368 378 R HA 0.537 4.862 4.340 -0.025 0.000 0.302 378 R C 0.298 176.603 176.300 0.007 0.000 1.002 378 R CA -0.503 55.617 56.100 0.035 0.000 0.929 378 R CB 0.409 30.721 30.300 0.020 0.000 1.073 378 R HN 0.445 nan 8.270 nan 0.000 0.464 379 E N 1.355 121.556 120.200 0.002 0.000 2.414 379 E HA 0.165 4.501 4.350 -0.025 0.000 0.263 379 E C 0.610 177.204 176.600 -0.010 0.000 1.000 379 E CA 0.080 56.474 56.400 -0.011 0.000 0.914 379 E CB 1.016 30.707 29.700 -0.016 0.000 0.948 379 E HN 0.596 nan 8.360 nan 0.000 0.444 380 V N 0.954 120.860 119.914 -0.014 0.000 3.003 380 V HA 0.281 4.386 4.120 -0.025 0.000 0.305 380 V C -2.171 173.920 176.094 -0.006 0.000 1.078 380 V CA -1.895 60.397 62.300 -0.013 0.000 1.083 380 V CB 0.102 31.915 31.823 -0.017 0.000 1.039 380 V HN 0.491 nan 8.190 nan 0.000 0.481 381 P HA 0.149 nan 4.420 nan 0.000 0.265 381 P C -0.340 176.961 177.300 0.001 0.000 1.193 381 P CA 0.119 63.219 63.100 -0.001 0.000 0.765 381 P CB 0.216 31.916 31.700 -0.001 0.000 0.823 382 E N 2.544 122.747 120.200 0.006 0.000 2.765 382 E HA 0.092 4.427 4.350 -0.025 0.000 0.256 382 E C 1.340 177.945 176.600 0.008 0.000 0.935 382 E CA 1.779 58.185 56.400 0.009 0.000 0.954 382 E CB -0.855 28.852 29.700 0.012 0.000 0.908 382 E HN 0.726 nan 8.360 nan 0.000 0.500 383 G N 3.581 112.386 108.800 0.008 0.000 2.195 383 G HA2 -0.248 3.698 3.960 -0.025 0.000 0.246 383 G HA3 -0.248 3.698 3.960 -0.025 0.000 0.246 383 G C 0.015 174.916 174.900 0.001 0.000 0.984 383 G CA 0.233 45.337 45.100 0.007 0.000 0.633 383 G HN 0.566 nan 8.290 nan 0.000 0.525 384 E N 0.016 120.214 120.200 -0.002 0.000 2.345 384 E HA 0.498 4.833 4.350 -0.025 0.000 0.259 384 E C 0.610 177.203 176.600 -0.011 0.000 1.117 384 E CA -0.571 55.825 56.400 -0.008 0.000 0.913 384 E CB 1.164 30.858 29.700 -0.010 0.000 1.057 384 E HN 0.386 nan 8.360 nan 0.000 0.432 385 I N 0.890 121.450 120.570 -0.016 0.000 2.441 385 I HA 0.300 4.455 4.170 -0.025 0.000 0.287 385 I C 0.817 176.919 176.117 -0.026 0.000 1.049 385 I CA 0.440 61.727 61.300 -0.021 0.000 1.381 385 I CB 0.918 38.903 38.000 -0.025 0.000 1.409 385 I HN 0.444 nan 8.210 nan 0.000 0.523 386 G N 5.676 114.461 108.800 -0.025 0.000 2.687 386 G HA2 0.577 4.522 3.960 -0.025 0.000 0.291 386 G HA3 0.577 4.522 3.960 -0.025 0.000 0.291 386 G C -1.052 173.835 174.900 -0.022 0.000 1.420 386 G CA -1.030 44.051 45.100 -0.031 0.000 0.796 386 G HN 0.373 nan 8.290 nan 0.000 0.485 387 M N 0.769 120.356 119.600 -0.022 0.000 2.217 387 M HA 0.315 4.780 4.480 -0.025 0.000 0.354 387 M C -0.249 176.055 176.300 0.007 0.000 1.225 387 M CA -0.487 54.819 55.300 0.010 0.000 1.137 387 M CB 1.402 34.028 32.600 0.045 0.000 1.576 387 M HN 0.345 nan 8.290 nan 0.000 0.461 388 L N 3.569 124.795 121.223 0.004 0.000 2.360 388 L HA 0.555 4.881 4.340 -0.025 0.000 0.276 388 L C -0.411 176.346 176.870 -0.188 0.000 1.121 388 L CA 0.300 55.124 54.840 -0.028 0.000 0.845 388 L CB 0.371 42.473 42.059 0.072 0.000 1.143 388 L HN 0.811 nan 8.230 nan 0.000 0.452 389 A N 3.649 126.290 122.820 -0.299 0.000 2.365 389 A HA 0.807 5.112 4.320 -0.025 0.000 0.318 389 A C -0.424 177.108 177.584 -0.086 0.000 1.091 389 A CA -0.411 51.289 52.037 -0.562 0.000 0.763 389 A CB 1.571 19.939 19.000 -1.053 0.000 1.248 389 A HN 0.678 nan 8.150 nan 0.000 0.442 390 T N 0.785 115.376 114.554 0.061 0.000 2.932 390 T HA 0.678 5.013 4.350 -0.025 0.000 0.318 390 T C -1.144 173.606 174.700 0.084 0.000 1.265 390 T CA -0.640 61.561 62.100 0.168 0.000 1.036 390 T CB 0.914 69.822 68.868 0.065 0.000 1.209 390 T HN 1.122 nan 8.240 nan 0.000 0.484 391 R N 1.700 122.156 120.500 -0.074 0.000 2.707 391 R HA 0.893 5.218 4.340 -0.025 0.000 0.272 391 R C -0.472 175.816 176.300 -0.019 0.000 1.011 391 R CA -1.000 55.047 56.100 -0.090 0.000 0.893 391 R CB 1.569 31.682 30.300 -0.312 0.000 1.233 391 R HN 0.919 nan 8.270 nan 0.000 0.464 392 G N 0.487 109.337 108.800 0.083 0.000 2.427 392 G HA2 0.354 4.299 3.960 -0.025 0.000 0.306 392 G HA3 0.354 4.299 3.960 -0.025 0.000 0.306 392 G C -2.664 172.188 174.900 -0.080 0.000 1.280 392 G CA -0.855 44.242 45.100 -0.005 0.000 0.837 392 G HN 0.346 nan 8.290 nan 0.000 0.482 393 P HA 0.080 nan 4.420 nan 0.000 0.233 393 P C 0.366 177.778 177.300 0.187 0.000 1.167 393 P CA 1.038 63.630 63.100 -0.846 0.000 0.770 393 P CB -0.187 30.872 31.700 -1.068 0.000 0.837 394 Y N -3.963 116.506 120.300 0.282 0.000 2.717 394 Y HA 0.503 5.036 4.550 -0.029 0.000 0.250 394 Y C -0.174 175.981 175.900 0.425 0.000 1.149 394 Y CA -0.826 57.510 58.100 0.393 0.000 1.211 394 Y CB -0.608 38.002 38.460 0.249 0.000 1.289 394 Y HN -0.375 nan 8.280 nan 0.000 0.552 395 T N 4.591 119.245 114.554 0.167 0.000 2.767 395 T HA 0.328 4.663 4.350 -0.025 0.000 0.288 395 T C -0.097 174.835 174.700 0.386 0.000 0.963 395 T CA -0.679 61.540 62.100 0.199 0.000 1.019 395 T CB 0.268 69.169 68.868 0.054 0.000 0.923 395 T HN 0.397 nan 8.240 nan 0.000 0.468 396 F N 0.508 120.443 119.950 -0.026 0.000 2.532 396 F HA 0.303 4.818 4.527 -0.021 0.000 0.323 396 F C 0.733 176.371 175.800 -0.269 0.000 1.234 396 F CA -0.852 57.024 58.000 -0.206 0.000 1.323 396 F CB 0.258 39.141 39.000 -0.195 0.000 1.183 396 F HN 0.422 nan 8.300 nan 0.000 0.589 397 C N 1.699 120.531 119.300 -0.781 0.000 3.243 397 C HA 0.678 5.123 4.460 -0.025 0.000 0.286 397 C C 0.550 174.673 174.990 -1.446 0.000 1.373 397 C CA 0.142 58.542 59.018 -1.030 0.000 1.749 397 C CB -0.879 26.341 27.740 -0.867 0.000 2.313 397 C HN 1.128 nan 8.230 nan 0.000 0.644 398 G N -0.582 107.372 108.800 -1.409 0.000 2.368 398 G HA2 0.353 4.298 3.960 -0.025 0.000 0.301 398 G HA3 0.353 4.298 3.960 -0.025 0.000 0.301 398 G C -1.386 173.339 174.900 -0.291 0.000 1.640 398 G CA -0.697 43.846 45.100 -0.929 0.000 0.941 398 G HN 0.092 nan 8.290 nan 0.000 0.695 399 Y N 0.086 120.528 120.300 0.237 0.000 2.457 399 Y HA 0.342 4.876 4.550 -0.027 0.000 0.341 399 Y C 0.961 177.029 175.900 0.280 0.000 1.240 399 Y CA 0.135 58.482 58.100 0.412 0.000 1.437 399 Y CB 0.554 39.254 38.460 0.400 0.000 1.328 399 Y HN 0.608 nan 8.280 nan 0.000 0.588 400 Y N 3.107 123.600 120.300 0.323 0.000 2.721 400 Y HA -0.093 4.442 4.550 -0.025 0.000 0.329 400 Y C 0.624 176.601 175.900 0.130 0.000 1.211 400 Y CA -0.309 57.912 58.100 0.203 0.000 1.512 400 Y CB -0.138 38.385 38.460 0.105 0.000 1.249 400 Y HN 0.705 nan 8.280 nan 0.000 0.549 401 Q N 2.945 122.540 119.800 -0.342 0.000 2.434 401 Q HA -0.225 4.100 4.340 -0.025 0.000 0.299 401 Q C -0.470 175.468 176.000 -0.103 0.000 1.286 401 Q CA 1.187 56.786 55.803 -0.340 0.000 0.872 401 Q CB -1.787 26.613 28.738 -0.563 0.000 1.193 401 Q HN 0.636 nan 8.270 nan 0.000 0.466 402 S N -0.490 115.221 115.700 0.019 0.000 2.399 402 S HA 0.184 4.639 4.470 -0.025 0.000 0.198 402 S C -1.587 173.083 174.600 0.115 0.000 1.294 402 S CA -0.724 57.535 58.200 0.097 0.000 1.237 402 S CB 0.937 64.262 63.200 0.208 0.000 1.286 402 S HN 0.203 nan 8.310 nan 0.000 0.404 403 P HA -0.100 nan 4.420 nan 0.000 0.218 403 P C 1.453 178.785 177.300 0.053 0.000 1.149 403 P CA 1.513 64.627 63.100 0.024 0.000 0.817 403 P CB 0.196 31.888 31.700 -0.013 0.000 0.785 404 E N 0.140 120.382 120.200 0.069 0.000 2.028 404 E HA -0.253 4.082 4.350 -0.025 0.000 0.191 404 E C 2.024 178.699 176.600 0.126 0.000 0.988 404 E CA 1.690 58.136 56.400 0.076 0.000 0.799 404 E CB -1.931 27.809 29.700 0.066 0.000 0.755 404 E HN 0.386 nan 8.360 nan 0.000 0.447 405 H N 1.325 120.449 119.070 0.090 0.000 2.353 405 H HA -0.075 4.466 4.556 -0.026 0.000 0.300 405 H C 2.075 177.551 175.328 0.246 0.000 1.090 405 H CA 1.983 58.117 56.048 0.142 0.000 1.327 405 H CB 0.006 29.840 29.762 0.119 0.000 1.383 405 H HN 0.341 nan 8.280 nan 0.000 0.508 406 N N -0.094 118.763 118.700 0.263 0.000 2.149 406 N HA -0.173 4.552 4.740 -0.025 0.000 0.188 406 N C 2.071 177.707 175.510 0.210 0.000 1.019 406 N CA 1.525 54.744 53.050 0.282 0.000 0.857 406 N CB -0.643 37.909 38.487 0.107 0.000 0.997 406 N HN 0.571 nan 8.380 nan 0.000 0.426 407 S N 0.315 116.069 115.700 0.089 0.000 2.474 407 S HA -0.051 4.404 4.470 -0.025 0.000 0.235 407 S C 1.473 176.081 174.600 0.014 0.000 0.997 407 S CA 0.594 58.822 58.200 0.047 0.000 0.949 407 S CB -0.039 63.168 63.200 0.011 0.000 0.766 407 S HN 0.260 nan 8.310 nan 0.000 0.517 408 Q N 0.755 120.542 119.800 -0.022 0.000 2.398 408 Q HA 0.161 4.486 4.340 -0.025 0.000 0.204 408 Q C 1.972 177.908 176.000 -0.106 0.000 0.932 408 Q CA 1.166 56.916 55.803 -0.088 0.000 0.916 408 Q CB 0.229 28.895 28.738 -0.120 0.000 1.024 408 Q HN 0.758 nan 8.270 nan 0.000 0.504 409 V N -4.638 115.264 119.914 -0.022 0.000 3.432 409 V HA 0.383 4.489 4.120 -0.025 0.000 0.298 409 V C 0.074 176.153 176.094 -0.024 0.000 1.464 409 V CA -0.266 62.028 62.300 -0.010 0.000 1.046 409 V CB -0.133 31.747 31.823 0.096 0.000 0.887 409 V HN -0.091 nan 8.190 nan 0.000 0.441 410 F N 2.632 122.660 119.950 0.130 0.000 2.520 410 F HA 0.714 5.227 4.527 -0.023 0.000 0.322 410 F C 0.286 176.148 175.800 0.102 0.000 1.103 410 F CA -1.019 57.092 58.000 0.185 0.000 0.926 410 F CB 1.654 40.689 39.000 0.060 0.000 1.154 410 F HN 0.203 nan 8.300 nan 0.000 0.453 411 D N 1.066 121.701 120.400 0.392 0.000 2.478 411 D HA 0.327 4.952 4.640 -0.025 0.000 0.269 411 D C 1.097 177.513 176.300 0.193 0.000 1.232 411 D CA 0.057 54.180 54.000 0.206 0.000 1.059 411 D CB 0.069 41.016 40.800 0.245 0.000 1.104 411 D HN 0.595 nan 8.370 nan 0.000 0.566 412 E N -0.499 119.766 120.200 0.110 0.000 2.153 412 E HA -0.160 4.175 4.350 -0.025 0.000 0.194 412 E C 1.163 177.833 176.600 0.117 0.000 0.988 412 E CA 1.555 58.003 56.400 0.081 0.000 0.811 412 E CB -0.876 28.849 29.700 0.042 0.000 0.746 412 E HN 0.546 nan 8.360 nan 0.000 0.466 413 D N 0.119 120.638 120.400 0.198 0.000 2.324 413 D HA 0.057 4.682 4.640 -0.025 0.000 0.235 413 D C -0.193 176.237 176.300 0.217 0.000 1.095 413 D CA 0.361 54.501 54.000 0.233 0.000 0.871 413 D CB -0.363 40.654 40.800 0.363 0.000 0.906 413 D HN 0.571 nan 8.370 nan 0.000 0.522 414 N N -0.630 118.208 118.700 0.230 0.000 2.741 414 N HA -0.249 4.477 4.740 -0.025 0.000 0.250 414 N C -0.751 174.953 175.510 0.324 0.000 1.115 414 N CA 0.205 53.402 53.050 0.245 0.000 0.724 414 N CB -1.693 36.814 38.487 0.032 0.000 1.090 414 N HN 0.344 nan 8.380 nan 0.000 0.558 415 Y N 0.223 120.677 120.300 0.256 0.000 2.359 415 Y HA 0.198 4.732 4.550 -0.027 0.000 0.330 415 Y C 0.585 176.517 175.900 0.053 0.000 1.143 415 Y CA -0.261 57.911 58.100 0.119 0.000 1.318 415 Y CB 0.367 38.803 38.460 -0.039 0.000 1.234 415 Y HN 0.134 nan 8.280 nan 0.000 0.522 416 Y N 3.899 124.108 120.300 -0.151 0.000 2.313 416 Y HA 0.311 4.844 4.550 -0.029 0.000 0.332 416 Y C -1.477 174.253 175.900 -0.284 0.000 1.071 416 Y CA -1.595 56.186 58.100 -0.532 0.000 1.169 416 Y CB 0.232 38.417 38.460 -0.459 0.000 1.192 416 Y HN 0.493 nan 8.280 nan 0.000 0.487 417 Y N 4.599 124.380 120.300 -0.865 0.000 2.434 417 Y HA 0.176 4.712 4.550 -0.023 0.000 0.341 417 Y C 1.363 176.700 175.900 -0.938 0.000 0.965 417 Y CA -0.114 57.611 58.100 -0.626 0.000 1.205 417 Y CB 1.251 39.562 38.460 -0.247 0.000 1.121 417 Y HN 0.762 nan 8.280 nan 0.000 0.507 418 S N 0.995 116.311 115.700 -0.640 0.000 2.522 418 S HA 0.072 4.527 4.470 -0.025 0.000 0.227 418 S C 1.827 176.412 174.600 -0.025 0.000 0.986 418 S CA 0.468 58.471 58.200 -0.327 0.000 0.929 418 S CB -0.201 62.995 63.200 -0.007 0.000 0.769 418 S HN 1.154 nan 8.310 nan 0.000 0.529 419 G N 1.148 109.946 108.800 -0.004 0.000 2.184 419 G HA2 -0.223 3.723 3.960 -0.025 0.000 0.264 419 G HA3 -0.223 3.723 3.960 -0.025 0.000 0.264 419 G C -0.397 174.537 174.900 0.056 0.000 0.975 419 G CA 0.282 45.414 45.100 0.054 0.000 0.642 419 G HN 0.582 nan 8.290 nan 0.000 0.536 420 D N 0.366 120.808 120.400 0.070 0.000 2.304 420 D HA 0.440 5.066 4.640 -0.025 0.000 0.250 420 D C 0.832 177.144 176.300 0.020 0.000 1.107 420 D CA -0.021 54.014 54.000 0.058 0.000 0.885 420 D CB 1.260 42.144 40.800 0.141 0.000 1.192 420 D HN 0.233 nan 8.370 nan 0.000 0.436 421 L N 2.274 123.485 121.223 -0.020 0.000 2.276 421 L HA 0.404 4.729 4.340 -0.025 0.000 0.286 421 L C 0.317 177.150 176.870 -0.061 0.000 1.061 421 L CA -0.641 54.180 54.840 -0.031 0.000 0.807 421 L CB 1.280 43.319 42.059 -0.034 0.000 1.177 421 L HN 0.175 nan 8.230 nan 0.000 0.429 422 V N 1.355 121.246 119.914 -0.039 0.000 3.181 422 V HA 0.714 4.820 4.120 -0.025 0.000 0.308 422 V C -1.241 174.840 176.094 -0.022 0.000 1.214 422 V CA -0.716 61.556 62.300 -0.047 0.000 1.053 422 V CB 2.023 33.844 31.823 -0.004 0.000 1.069 422 V HN 0.874 nan 8.190 nan 0.000 0.441 423 Q N 1.034 120.823 119.800 -0.017 0.000 2.359 423 Q HA 0.682 5.007 4.340 -0.025 0.000 0.274 423 Q C -1.012 174.995 176.000 0.012 0.000 1.074 423 Q CA -0.967 54.834 55.803 -0.003 0.000 0.810 423 Q CB 2.773 31.506 28.738 -0.009 0.000 1.342 423 Q HN 0.858 nan 8.270 nan 0.000 0.427 424 R N 1.378 121.890 120.500 0.020 0.000 2.298 424 R HA 0.250 4.576 4.340 -0.025 0.000 0.310 424 R C -0.553 175.761 176.300 0.024 0.000 1.068 424 R CA 0.369 56.486 56.100 0.030 0.000 0.957 424 R CB 0.815 31.134 30.300 0.032 0.000 1.003 424 R HN 0.805 nan 8.270 nan 0.000 0.454 425 T N 2.743 117.314 114.554 0.028 0.000 2.913 425 T HA 0.313 4.648 4.350 -0.025 0.000 0.287 425 T C -1.571 173.145 174.700 0.026 0.000 1.008 425 T CA -1.651 60.463 62.100 0.024 0.000 1.067 425 T CB 1.328 70.212 68.868 0.026 0.000 0.996 425 T HN 0.498 nan 8.240 nan 0.000 0.513 426 P HA -0.164 nan 4.420 nan 0.000 0.217 426 P C 0.916 178.232 177.300 0.026 0.000 1.148 426 P CA 1.559 64.673 63.100 0.023 0.000 0.828 426 P CB -0.250 31.462 31.700 0.020 0.000 0.783 427 D N -1.625 118.791 120.400 0.027 0.000 2.351 427 D HA 0.014 4.639 4.640 -0.025 0.000 0.216 427 D C 1.511 177.831 176.300 0.034 0.000 0.968 427 D CA 1.211 55.228 54.000 0.029 0.000 0.899 427 D CB -0.710 40.107 40.800 0.028 0.000 0.907 427 D HN 0.295 nan 8.370 nan 0.000 0.514 428 G N -0.815 108.007 108.800 0.038 0.000 2.238 428 G HA2 -0.262 3.683 3.960 -0.025 0.000 0.217 428 G HA3 -0.262 3.683 3.960 -0.025 0.000 0.217 428 G C 0.255 175.187 174.900 0.053 0.000 0.996 428 G CA -0.079 45.047 45.100 0.045 0.000 0.632 428 G HN 0.332 nan 8.290 nan 0.000 0.503 429 N N 0.045 118.776 118.700 0.052 0.000 2.327 429 N HA 0.707 5.432 4.740 -0.025 0.000 0.257 429 N C 0.326 175.875 175.510 0.064 0.000 1.281 429 N CA -0.049 53.038 53.050 0.062 0.000 0.942 429 N CB 0.412 38.933 38.487 0.057 0.000 1.199 429 N HN 0.353 nan 8.380 nan 0.000 0.532 430 L N 0.170 121.441 121.223 0.081 0.000 2.334 430 L HA 0.538 4.863 4.340 -0.025 0.000 0.273 430 L C 0.292 177.185 176.870 0.038 0.000 1.013 430 L CA -0.794 54.093 54.840 0.078 0.000 0.816 430 L CB 1.841 43.989 42.059 0.150 0.000 1.278 430 L HN 0.338 nan 8.230 nan 0.000 0.431 431 R N 1.626 122.122 120.500 -0.006 0.000 2.393 431 R HA 0.570 4.895 4.340 -0.025 0.000 0.315 431 R C -1.449 174.772 176.300 -0.132 0.000 0.952 431 R CA -0.581 55.487 56.100 -0.052 0.000 0.842 431 R CB 1.684 31.967 30.300 -0.028 0.000 1.163 431 R HN 0.419 nan 8.270 nan 0.000 0.450 432 V N 5.335 125.099 119.914 -0.250 0.000 2.530 432 V HA 0.125 4.230 4.120 -0.025 0.000 0.282 432 V C 0.640 176.618 176.094 -0.194 0.000 1.048 432 V CA -0.184 61.901 62.300 -0.359 0.000 0.997 432 V CB 1.416 32.846 31.823 -0.655 0.000 0.987 432 V HN 0.761 nan 8.190 nan 0.000 0.477 433 V N 2.970 122.796 119.914 -0.147 0.000 3.539 433 V HA 0.597 4.702 4.120 -0.025 0.000 0.262 433 V C 0.835 176.889 176.094 -0.068 0.000 1.381 433 V CA 1.215 63.463 62.300 -0.086 0.000 1.060 433 V CB 0.768 32.552 31.823 -0.064 0.000 0.842 433 V HN 1.059 nan 8.190 nan 0.000 0.445 434 G N -0.105 108.651 108.800 -0.073 0.000 2.428 434 G HA2 0.480 4.425 3.960 -0.025 0.000 0.305 434 G HA3 0.480 4.425 3.960 -0.025 0.000 0.305 434 G C -1.759 173.121 174.900 -0.034 0.000 1.260 434 G CA -0.764 44.309 45.100 -0.045 0.000 0.853 434 G HN -0.035 nan 8.290 nan 0.000 0.480 435 R N -0.803 119.690 120.500 -0.012 0.000 2.744 435 R HA 0.756 5.081 4.340 -0.025 0.000 0.279 435 R C -1.528 174.777 176.300 0.008 0.000 0.977 435 R CA -0.707 55.398 56.100 0.008 0.000 0.906 435 R CB 2.619 32.931 30.300 0.020 0.000 1.197 435 R HN 0.582 nan 8.270 nan 0.000 0.463 436 I N 1.664 122.244 120.570 0.017 0.000 2.775 436 I HA 0.303 4.458 4.170 -0.025 0.000 0.295 436 I C -1.180 174.952 176.117 0.026 0.000 1.287 436 I CA -0.717 60.590 61.300 0.011 0.000 1.029 436 I CB 2.500 40.495 38.000 -0.009 0.000 1.282 436 I HN 0.586 nan 8.210 nan 0.000 0.426 437 K N 3.360 123.775 120.400 0.026 0.000 2.211 437 K HA 0.739 5.044 4.320 -0.025 0.000 0.237 437 K C -0.133 176.485 176.600 0.030 0.000 1.002 437 K CA -0.355 55.956 56.287 0.039 0.000 0.885 437 K CB 0.920 33.448 32.500 0.047 0.000 1.136 437 K HN 0.517 nan 8.250 nan 0.000 0.448 438 D N 0.000 120.428 120.400 0.047 0.000 6.856 438 D HA 0.000 4.625 4.640 -0.025 0.000 0.175 438 D CA 0.000 54.038 54.000 0.063 0.000 0.868 438 D CB 0.000 40.842 40.800 0.070 0.000 0.688 438 D HN 0.000 nan 8.370 nan 0.000 0.683