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 3o84_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 0.037 0.000 0.838 3 K CB 0.000 32.520 32.500 0.033 0.000 1.064 4 Q N 1.493 121.324 119.800 0.052 0.000 2.296 4 Q HA 0.709 4.983 4.340 -0.110 0.000 0.262 4 Q C 0.367 176.413 176.000 0.078 0.000 0.981 4 Q CA -0.254 55.588 55.803 0.065 0.000 0.905 4 Q CB -0.251 28.528 28.738 0.068 0.000 1.186 4 Q HN 0.544 nan 8.270 nan 0.000 0.399 5 L N 1.880 123.155 121.223 0.087 0.000 2.436 5 L HA 0.315 4.589 4.340 -0.110 0.000 0.265 5 L C 0.321 177.272 176.870 0.135 0.000 1.168 5 L CA -0.900 53.997 54.840 0.096 0.000 0.815 5 L CB 0.787 42.908 42.059 0.103 0.000 1.109 5 L HN 0.699 nan 8.230 nan 0.000 0.462 6 I N 2.446 123.090 120.570 0.124 0.000 2.826 6 I HA -0.120 3.984 4.170 -0.110 0.000 0.295 6 I C 0.718 177.026 176.117 0.317 0.000 1.213 6 I CA 0.581 61.998 61.300 0.194 0.000 1.436 6 I CB -0.090 37.938 38.000 0.047 0.000 1.348 6 I HN 0.441 nan 8.210 nan 0.000 0.570 7 E N 7.372 127.812 120.200 0.400 0.000 2.354 7 E HA 0.447 4.731 4.350 -0.110 0.000 0.269 7 E C -0.577 176.348 176.600 0.542 0.000 1.036 7 E CA -0.049 56.574 56.400 0.371 0.000 0.876 7 E CB 1.156 30.980 29.700 0.206 0.000 1.009 7 E HN 0.456 nan 8.360 nan 0.000 0.416 8 F N -2.322 117.716 119.950 0.147 0.000 2.741 8 F HA 0.469 4.930 4.527 -0.110 0.000 0.313 8 F C -1.263 174.545 175.800 0.013 0.000 1.153 8 F CA -1.405 56.667 58.000 0.119 0.000 0.931 8 F CB 0.757 39.817 39.000 0.100 0.000 1.335 8 F HN 0.025 nan 8.300 nan 0.000 0.460 9 V N 2.755 122.560 119.914 -0.181 0.000 2.432 9 V HA 0.412 4.466 4.120 -0.110 0.000 0.271 9 V C 0.301 176.100 176.094 -0.492 0.000 1.046 9 V CA -0.469 61.598 62.300 -0.388 0.000 0.945 9 V CB 0.770 32.364 31.823 -0.382 0.000 0.992 9 V HN 0.706 nan 8.190 nan 0.000 0.471 10 R N 3.670 123.863 120.500 -0.512 0.000 2.582 10 R HA 0.223 4.497 4.340 -0.110 0.000 0.271 10 R C -0.084 176.194 176.300 -0.037 0.000 1.078 10 R CA -0.387 55.591 56.100 -0.203 0.000 1.127 10 R CB 0.719 30.941 30.300 -0.130 0.000 1.038 10 R HN 0.668 nan 8.270 nan 0.000 0.500 11 W N 1.474 122.862 121.300 0.147 0.000 2.170 11 W HA -0.038 4.554 4.660 -0.113 0.000 0.342 11 W C 0.799 177.349 176.519 0.051 0.000 1.294 11 W CA -0.031 57.405 57.345 0.153 0.000 1.246 11 W CB 0.422 30.088 29.460 0.344 0.000 1.156 11 W HN 0.571 nan 8.180 nan 0.000 0.572 12 S N 2.383 118.199 115.700 0.194 0.000 2.568 12 S HA 0.039 4.443 4.470 -0.110 0.000 0.282 12 S C -1.133 173.515 174.600 0.080 0.000 1.338 12 S CA -0.968 57.282 58.200 0.083 0.000 1.045 12 S CB 1.183 64.397 63.200 0.024 0.000 0.873 12 S HN 0.283 nan 8.310 nan 0.000 0.516 13 P HA -0.118 nan 4.420 nan 0.000 0.220 13 P C 1.278 178.552 177.300 -0.043 0.000 1.148 13 P CA 1.053 64.168 63.100 0.025 0.000 0.803 13 P CB 0.068 31.780 31.700 0.020 0.000 0.782 14 E N 0.195 120.357 120.200 -0.063 0.000 2.077 14 E HA -0.173 4.112 4.350 -0.110 0.000 0.193 14 E C 2.211 178.682 176.600 -0.215 0.000 0.989 14 E CA 0.978 57.311 56.400 -0.112 0.000 0.800 14 E CB -0.024 29.619 29.700 -0.096 0.000 0.746 14 E HN 0.202 nan 8.360 nan 0.000 0.452 15 R N 0.058 120.404 120.500 -0.258 0.000 2.075 15 R HA -0.082 4.192 4.340 -0.110 0.000 0.232 15 R C 2.432 178.161 176.300 -0.952 0.000 1.126 15 R CA 1.047 56.795 56.100 -0.586 0.000 0.963 15 R CB -0.324 29.776 30.300 -0.333 0.000 0.858 15 R HN 0.095 nan 8.270 nan 0.000 0.435 16 A N 1.199 123.704 122.820 -0.524 0.000 1.883 16 A HA -0.286 3.969 4.320 -0.110 0.000 0.217 16 A C 2.145 179.448 177.584 -0.468 0.000 1.186 16 A CA 1.610 53.309 52.037 -0.564 0.000 0.624 16 A CB -0.629 18.369 19.000 -0.003 0.000 0.822 16 A HN 0.398 nan 8.150 nan 0.000 0.444 17 Q N -1.457 118.180 119.800 -0.272 0.000 2.050 17 Q HA -0.295 3.979 4.340 -0.110 0.000 0.202 17 Q C 2.042 177.894 176.000 -0.247 0.000 0.980 17 Q CA 2.144 57.833 55.803 -0.190 0.000 0.840 17 Q CB -0.299 28.372 28.738 -0.111 0.000 0.898 17 Q HN 0.862 nan 8.270 nan 0.000 0.424 18 H N -0.577 118.241 119.070 -0.419 0.000 2.352 18 H HA -0.183 4.307 4.556 -0.110 0.000 0.299 18 H C 1.467 176.561 175.328 -0.391 0.000 1.097 18 H CA 2.375 58.186 56.048 -0.396 0.000 1.311 18 H CB -0.389 29.117 29.762 -0.426 0.000 1.377 18 H HN 0.422 nan 8.280 nan 0.000 0.504 19 Y N -0.238 119.715 120.300 -0.579 0.000 2.293 19 Y HA -0.120 4.366 4.550 -0.107 0.000 0.291 19 Y C 2.735 178.224 175.900 -0.685 0.000 1.137 19 Y CA 0.476 58.093 58.100 -0.807 0.000 1.202 19 Y CB 0.040 37.651 38.460 -1.415 0.000 0.990 19 Y HN 0.134 nan 8.280 nan 0.000 0.537 20 R N 0.253 120.546 120.500 -0.346 0.000 2.066 20 R HA -0.127 4.148 4.340 -0.110 0.000 0.232 20 R C 1.834 178.003 176.300 -0.219 0.000 1.131 20 R CA 1.334 57.340 56.100 -0.157 0.000 0.955 20 R CB -0.334 29.937 30.300 -0.049 0.000 0.851 20 R HN 0.330 nan 8.270 nan 0.000 0.432 21 N N 0.852 119.387 118.700 -0.274 0.000 2.149 21 N HA -0.139 4.535 4.740 -0.110 0.000 0.188 21 N C 1.330 176.626 175.510 -0.357 0.000 1.019 21 N CA 1.118 54.011 53.050 -0.263 0.000 0.857 21 N CB -0.057 38.291 38.487 -0.232 0.000 0.997 21 N HN 0.061 nan 8.380 nan 0.000 0.426 22 K N -0.110 119.929 120.400 -0.602 0.000 2.486 22 K HA 0.094 4.348 4.320 -0.110 0.000 0.194 22 K C 0.919 177.138 176.600 -0.635 0.000 1.033 22 K CA 0.467 56.284 56.287 -0.783 0.000 1.004 22 K CB -0.181 31.429 32.500 -1.483 0.000 0.798 22 K HN 0.327 nan 8.250 nan 0.000 0.495 23 G N 1.084 109.636 108.800 -0.413 0.000 2.148 23 G HA2 -0.298 3.596 3.960 -0.110 0.000 0.254 23 G HA3 -0.298 3.596 3.960 -0.110 0.000 0.254 23 G C 0.596 175.469 174.900 -0.046 0.000 0.981 23 G CA 0.460 45.461 45.100 -0.165 0.000 0.670 23 G HN 0.190 nan 8.290 nan 0.000 0.528 24 Y N -1.230 118.938 120.300 -0.220 0.000 2.153 24 Y HA 0.243 4.730 4.550 -0.105 0.000 0.289 24 Y C 1.618 177.511 175.900 -0.011 0.000 1.127 24 Y CA 0.188 57.996 58.100 -0.485 0.000 1.131 24 Y CB -0.416 37.370 38.460 -1.123 0.000 0.995 24 Y HN 0.344 nan 8.280 nan 0.000 0.505 25 W N 1.850 123.110 121.300 -0.067 0.000 2.332 25 W HA 0.367 4.960 4.660 -0.113 0.000 0.306 25 W C 0.868 177.383 176.519 -0.007 0.000 1.149 25 W CA -1.598 55.735 57.345 -0.020 0.000 1.271 25 W CB 0.172 29.611 29.460 -0.036 0.000 1.243 25 W HN 0.033 nan 8.180 nan 0.000 0.459 26 I N -0.911 119.785 120.570 0.210 0.000 4.025 26 I HA 0.202 4.307 4.170 -0.110 0.000 0.336 26 I C 0.060 176.231 176.117 0.091 0.000 1.390 26 I CA -0.245 61.132 61.300 0.127 0.000 1.099 26 I CB 0.078 38.143 38.000 0.108 0.000 1.049 26 I HN 0.238 nan 8.210 nan 0.000 0.394 27 D N 2.071 122.525 120.400 0.090 0.000 2.751 27 D HA -0.142 4.432 4.640 -0.110 0.000 0.233 27 D C -0.197 176.107 176.300 0.007 0.000 1.149 27 D CA 0.875 54.901 54.000 0.042 0.000 0.682 27 D CB -0.459 40.376 40.800 0.059 0.000 1.068 27 D HN 0.558 nan 8.370 nan 0.000 0.429 28 Q N -0.041 119.765 119.800 0.010 0.000 2.266 28 Q HA 0.441 4.715 4.340 -0.110 0.000 0.261 28 Q C -2.101 173.869 176.000 -0.050 0.000 0.985 28 Q CA -1.506 54.289 55.803 -0.012 0.000 0.873 28 Q CB 1.878 30.632 28.738 0.026 0.000 1.306 28 Q HN 0.083 nan 8.270 nan 0.000 0.447 29 P HA 0.107 nan 4.420 nan 0.000 0.272 29 P C 0.677 178.005 177.300 0.047 0.000 1.230 29 P CA -0.197 62.729 63.100 -0.290 0.000 0.788 29 P CB 0.944 32.436 31.700 -0.347 0.000 0.949 30 L N 0.831 122.237 121.223 0.305 0.000 2.261 30 L HA -0.172 4.102 4.340 -0.110 0.000 0.216 30 L C 2.426 179.471 176.870 0.290 0.000 1.114 30 L CA 2.118 57.123 54.840 0.276 0.000 0.777 30 L CB -1.149 41.037 42.059 0.213 0.000 0.910 30 L HN 0.527 nan 8.230 nan 0.000 0.440 31 T N -3.101 111.593 114.554 0.233 0.000 2.977 31 T HA -0.259 4.025 4.350 -0.110 0.000 0.271 31 T C 1.918 176.692 174.700 0.123 0.000 1.105 31 T CA 0.778 63.018 62.100 0.233 0.000 1.116 31 T CB -0.413 68.537 68.868 0.138 0.000 0.878 31 T HN 0.326 nan 8.240 nan 0.000 0.509 32 R N 0.903 121.469 120.500 0.111 0.000 2.133 32 R HA -0.126 4.148 4.340 -0.110 0.000 0.247 32 R C 2.214 178.570 176.300 0.094 0.000 1.151 32 R CA 1.879 58.029 56.100 0.082 0.000 0.971 32 R CB -0.670 29.685 30.300 0.092 0.000 0.866 32 R HN 0.535 nan 8.270 nan 0.000 0.447 33 I N 0.718 121.386 120.570 0.163 0.000 2.151 33 I HA -0.351 3.753 4.170 -0.110 0.000 0.243 33 I C 2.311 178.456 176.117 0.047 0.000 1.080 33 I CA 1.379 62.783 61.300 0.175 0.000 1.339 33 I CB -0.212 37.972 38.000 0.307 0.000 1.039 33 I HN 0.247 nan 8.210 nan 0.000 0.409 34 L N -0.505 120.661 121.223 -0.096 0.000 2.068 34 L HA -0.138 4.137 4.340 -0.110 0.000 0.204 34 L C 2.654 179.473 176.870 -0.085 0.000 1.076 34 L CA 1.353 56.097 54.840 -0.160 0.000 0.753 34 L CB -0.881 40.952 42.059 -0.377 0.000 0.910 34 L HN 0.248 nan 8.230 nan 0.000 0.439 35 T N -0.060 114.456 114.554 -0.064 0.000 2.607 35 T HA -0.215 4.069 4.350 -0.110 0.000 0.267 35 T C 1.979 176.625 174.700 -0.091 0.000 1.049 35 T CA 1.695 63.759 62.100 -0.060 0.000 1.162 35 T CB -0.382 68.467 68.868 -0.031 0.000 0.863 35 T HN 0.037 nan 8.240 nan 0.000 0.424 36 V N 1.280 121.145 119.914 -0.082 0.000 2.332 36 V HA -0.136 3.918 4.120 -0.110 0.000 0.248 36 V C 2.853 178.782 176.094 -0.274 0.000 1.055 36 V CA 2.040 64.263 62.300 -0.130 0.000 1.038 36 V CB -1.372 30.408 31.823 -0.072 0.000 0.651 36 V HN 0.654 nan 8.190 nan 0.000 0.450 37 G N -0.564 108.058 108.800 -0.296 0.000 2.418 37 G HA2 -0.204 3.690 3.960 -0.110 0.000 0.217 37 G HA3 -0.204 3.690 3.960 -0.110 0.000 0.217 37 G C 1.675 176.190 174.900 -0.642 0.000 1.158 37 G CA 1.169 45.886 45.100 -0.638 0.000 0.771 37 G HN 0.388 nan 8.290 nan 0.000 0.545 38 V N 0.410 120.157 119.914 -0.279 0.000 2.427 38 V HA -0.216 3.838 4.120 -0.110 0.000 0.248 38 V C 2.892 178.840 176.094 -0.242 0.000 1.051 38 V CA 2.165 64.342 62.300 -0.205 0.000 1.048 38 V CB -0.434 31.320 31.823 -0.114 0.000 0.666 38 V HN 0.440 nan 8.190 nan 0.000 0.456 39 Q N -0.629 119.029 119.800 -0.236 0.000 2.119 39 Q HA -0.126 4.148 4.340 -0.110 0.000 0.201 39 Q C 2.391 178.252 176.000 -0.230 0.000 0.972 39 Q CA 1.836 57.524 55.803 -0.192 0.000 0.847 39 Q CB -0.117 28.532 28.738 -0.148 0.000 0.903 39 Q HN 0.574 nan 8.270 nan 0.000 0.433 40 S N -0.295 115.177 115.700 -0.381 0.000 2.456 40 S HA -0.023 4.381 4.470 -0.110 0.000 0.224 40 S C 0.008 174.432 174.600 -0.293 0.000 1.035 40 S CA 0.519 58.507 58.200 -0.355 0.000 0.940 40 S CB 0.215 63.178 63.200 -0.396 0.000 0.799 40 S HN 0.585 nan 8.310 nan 0.000 0.508 41 H N -2.308 116.641 119.070 -0.203 0.000 3.061 41 H HA 0.310 4.800 4.556 -0.109 0.000 0.210 41 H C -2.839 172.376 175.328 -0.188 0.000 1.326 41 H CA -1.350 54.589 56.048 -0.182 0.000 1.380 41 H CB -0.810 28.821 29.762 -0.219 0.000 2.147 41 H HN -0.035 nan 8.280 nan 0.000 0.562 42 P HA -0.200 nan 4.420 nan 0.000 0.219 42 P C 0.569 177.735 177.300 -0.223 0.000 1.146 42 P CA 1.459 64.407 63.100 -0.253 0.000 0.808 42 P CB 0.287 31.703 31.700 -0.473 0.000 0.779 43 H N -1.729 117.409 119.070 0.113 0.000 2.622 43 H HA 0.251 4.741 4.556 -0.110 0.000 0.269 43 H C 0.694 176.093 175.328 0.118 0.000 0.977 43 H CA -0.062 56.045 56.048 0.099 0.000 1.179 43 H CB 0.039 29.835 29.762 0.055 0.000 1.458 43 H HN 0.081 nan 8.280 nan 0.000 0.531 44 S N 1.394 117.232 115.700 0.230 0.000 2.563 44 S HA 0.040 4.445 4.470 -0.110 0.000 0.284 44 S C 0.703 175.458 174.600 0.259 0.000 1.331 44 S CA -0.284 58.032 58.200 0.193 0.000 1.047 44 S CB 0.503 63.747 63.200 0.074 0.000 0.859 44 S HN 0.204 nan 8.310 nan 0.000 0.514 45 L N 2.548 123.857 121.223 0.143 0.000 2.410 45 L HA 0.208 4.482 4.340 -0.110 0.000 0.273 45 L C 1.144 178.014 176.870 0.001 0.000 1.152 45 L CA -0.327 54.548 54.840 0.059 0.000 0.855 45 L CB 0.492 42.562 42.059 0.019 0.000 1.129 45 L HN 0.871 nan 8.230 nan 0.000 0.463 46 A N 5.244 127.929 122.820 -0.225 0.000 1.963 46 A HA 0.408 4.662 4.320 -0.110 0.000 0.207 46 A C 0.715 178.121 177.584 -0.296 0.000 1.243 46 A CA 0.530 52.244 52.037 -0.539 0.000 0.728 46 A CB 0.362 18.748 19.000 -1.022 0.000 0.895 46 A HN 0.581 nan 8.150 nan 0.000 0.467 47 I N 0.405 120.856 120.570 -0.197 0.000 2.534 47 I HA 0.395 4.500 4.170 -0.110 0.000 0.288 47 I C -1.456 174.602 176.117 -0.098 0.000 1.077 47 I CA -0.339 60.885 61.300 -0.127 0.000 1.051 47 I CB 2.252 40.218 38.000 -0.057 0.000 1.234 47 I HN 0.059 nan 8.210 nan 0.000 0.425 48 I N 5.560 126.055 120.570 -0.126 0.000 2.362 48 I HA 0.345 4.449 4.170 -0.110 0.000 0.289 48 I C -0.663 175.368 176.117 -0.143 0.000 0.994 48 I CA -0.457 60.730 61.300 -0.188 0.000 1.158 48 I CB 1.692 39.453 38.000 -0.399 0.000 1.315 48 I HN 0.553 nan 8.210 nan 0.000 0.451 49 C N 6.802 126.053 119.300 -0.082 0.000 2.534 49 C HA 0.693 5.087 4.460 -0.110 0.000 0.309 49 C C 1.052 176.040 174.990 -0.004 0.000 1.072 49 C CA 0.535 59.538 59.018 -0.025 0.000 1.441 49 C CB -0.941 26.811 27.740 0.019 0.000 1.906 49 C HN 1.136 nan 8.230 nan 0.000 0.429 50 G N 5.327 114.136 108.800 0.016 0.000 2.677 50 G HA2 -0.272 3.622 3.960 -0.110 0.000 0.321 50 G HA3 -0.272 3.622 3.960 -0.110 0.000 0.321 50 G C 0.852 175.805 174.900 0.088 0.000 1.181 50 G CA 0.879 46.017 45.100 0.064 0.000 0.965 50 G HN 0.642 nan 8.290 nan 0.000 0.548 51 E N 1.450 121.687 120.200 0.060 0.000 2.400 51 E HA 0.121 4.406 4.350 -0.110 0.000 0.195 51 E C 1.511 178.137 176.600 0.044 0.000 1.012 51 E CA 0.224 56.661 56.400 0.062 0.000 0.875 51 E CB 0.206 29.934 29.700 0.047 0.000 0.859 51 E HN 0.476 nan 8.360 nan 0.000 0.498 52 R N 1.304 121.821 120.500 0.027 0.000 2.390 52 R HA 0.203 4.478 4.340 -0.110 0.000 0.291 52 R C 0.183 176.481 176.300 -0.004 0.000 1.070 52 R CA 0.304 56.415 56.100 0.018 0.000 1.014 52 R CB 0.648 30.961 30.300 0.022 0.000 1.007 52 R HN -0.053 nan 8.270 nan 0.000 0.466 53 Q N 3.139 122.940 119.800 0.002 0.000 2.290 53 Q HA 0.353 4.628 4.340 -0.110 0.000 0.269 53 Q C -1.053 174.945 176.000 -0.004 0.000 1.016 53 Q CA -0.448 55.347 55.803 -0.014 0.000 0.754 53 Q CB 2.139 30.878 28.738 0.002 0.000 1.247 53 Q HN 0.347 nan 8.270 nan 0.000 0.451 54 L N 2.218 123.427 121.223 -0.024 0.000 2.296 54 L HA 0.422 4.696 4.340 -0.110 0.000 0.286 54 L C 0.533 177.372 176.870 -0.052 0.000 1.023 54 L CA -0.602 54.222 54.840 -0.026 0.000 0.812 54 L CB 1.656 43.695 42.059 -0.033 0.000 1.223 54 L HN 0.653 nan 8.230 nan 0.000 0.421 55 S N 1.338 117.035 115.700 -0.004 0.000 2.624 55 S HA 0.186 4.591 4.470 -0.110 0.000 0.263 55 S C 1.040 175.621 174.600 -0.032 0.000 1.287 55 S CA -0.357 57.862 58.200 0.033 0.000 0.990 55 S CB 0.614 63.885 63.200 0.118 0.000 0.950 55 S HN 0.455 nan 8.310 nan 0.000 0.561 56 Y N 0.274 120.567 120.300 -0.012 0.000 2.128 56 Y HA -0.124 4.360 4.550 -0.111 0.000 0.284 56 Y C 2.253 178.100 175.900 -0.088 0.000 1.154 56 Y CA 1.756 59.829 58.100 -0.046 0.000 1.149 56 Y CB -0.424 38.033 38.460 -0.004 0.000 0.976 56 Y HN 0.682 nan 8.280 nan 0.000 0.505 57 I N -0.101 120.495 120.570 0.043 0.000 2.315 57 I HA -0.288 3.816 4.170 -0.110 0.000 0.248 57 I C 1.931 178.039 176.117 -0.014 0.000 1.117 57 I CA 1.522 62.804 61.300 -0.030 0.000 1.404 57 I CB -0.134 37.799 38.000 -0.112 0.000 1.071 57 I HN 0.317 nan 8.210 nan 0.000 0.419 58 E N 0.266 120.467 120.200 0.002 0.000 2.047 58 E HA -0.267 4.018 4.350 -0.110 0.000 0.191 58 E C 2.063 178.654 176.600 -0.014 0.000 0.987 58 E CA 1.270 57.674 56.400 0.005 0.000 0.799 58 E CB -0.233 29.478 29.700 0.018 0.000 0.752 58 E HN 0.354 nan 8.360 nan 0.000 0.449 59 L N 1.844 123.038 121.223 -0.049 0.000 2.042 59 L HA -0.216 4.058 4.340 -0.110 0.000 0.210 59 L C 1.854 178.683 176.870 -0.068 0.000 1.076 59 L CA 2.084 56.883 54.840 -0.069 0.000 0.749 59 L CB -0.510 41.450 42.059 -0.165 0.000 0.893 59 L HN 0.023 nan 8.230 nan 0.000 0.432 60 D N -0.919 119.433 120.400 -0.079 0.000 2.097 60 D HA -0.234 4.340 4.640 -0.110 0.000 0.195 60 D C 2.406 178.695 176.300 -0.018 0.000 0.989 60 D CA 1.393 55.352 54.000 -0.068 0.000 0.827 60 D CB -0.102 40.662 40.800 -0.060 0.000 0.966 60 D HN 0.295 nan 8.370 nan 0.000 0.456 61 R N -0.241 120.255 120.500 -0.007 0.000 2.073 61 R HA -0.085 4.189 4.340 -0.110 0.000 0.234 61 R C 2.478 178.790 176.300 0.019 0.000 1.134 61 R CA 1.157 57.264 56.100 0.012 0.000 0.952 61 R CB -0.335 29.973 30.300 0.013 0.000 0.850 61 R HN 0.262 nan 8.270 nan 0.000 0.433 62 L N 0.536 121.770 121.223 0.018 0.000 2.056 62 L HA -0.150 4.124 4.340 -0.110 0.000 0.207 62 L C 2.657 179.546 176.870 0.032 0.000 1.078 62 L CA 1.598 56.454 54.840 0.027 0.000 0.749 62 L CB -0.477 41.602 42.059 0.033 0.000 0.901 62 L HN 0.372 nan 8.230 nan 0.000 0.433 63 S N -1.746 113.976 115.700 0.036 0.000 2.383 63 S HA -0.154 4.250 4.470 -0.110 0.000 0.227 63 S C 1.941 176.554 174.600 0.023 0.000 1.026 63 S CA 1.447 59.676 58.200 0.048 0.000 0.981 63 S CB -0.707 62.553 63.200 0.099 0.000 0.818 63 S HN 0.307 nan 8.310 nan 0.000 0.472 64 T N 3.175 117.750 114.554 0.035 0.000 2.684 64 T HA -0.092 4.192 4.350 -0.110 0.000 0.267 64 T C 1.772 176.482 174.700 0.017 0.000 1.036 64 T CA 1.648 63.782 62.100 0.058 0.000 1.148 64 T CB -0.697 68.231 68.868 0.100 0.000 0.863 64 T HN 0.425 nan 8.240 nan 0.000 0.436 65 N N 1.344 120.054 118.700 0.018 0.000 2.021 65 N HA -0.111 4.564 4.740 -0.110 0.000 0.198 65 N C 1.708 177.201 175.510 -0.029 0.000 1.041 65 N CA 0.987 54.037 53.050 -0.001 0.000 0.862 65 N CB -0.899 37.591 38.487 0.006 0.000 1.048 65 N HN 0.211 nan 8.380 nan 0.000 0.427 66 L N 0.867 122.084 121.223 -0.012 0.000 2.046 66 L HA -0.032 4.242 4.340 -0.110 0.000 0.208 66 L C 2.074 178.896 176.870 -0.081 0.000 1.077 66 L CA 1.786 56.628 54.840 0.004 0.000 0.747 66 L CB -1.095 40.982 42.059 0.029 0.000 0.896 66 L HN 0.187 nan 8.230 nan 0.000 0.432 67 A N -0.978 121.733 122.820 -0.182 0.000 1.908 67 A HA -0.273 3.981 4.320 -0.110 0.000 0.218 67 A C 2.387 179.608 177.584 -0.605 0.000 1.181 67 A CA 2.707 54.485 52.037 -0.432 0.000 0.627 67 A CB -1.483 17.170 19.000 -0.578 0.000 0.818 67 A HN 0.656 nan 8.150 nan 0.000 0.445 68 T N -2.175 112.130 114.554 -0.415 0.000 2.788 68 T HA -0.164 4.120 4.350 -0.110 0.000 0.268 68 T C 1.897 176.498 174.700 -0.165 0.000 1.044 68 T CA 1.240 63.205 62.100 -0.226 0.000 1.139 68 T CB -0.369 68.517 68.868 0.029 0.000 0.867 68 T HN 0.447 nan 8.240 nan 0.000 0.454 69 R N 1.165 121.579 120.500 -0.143 0.000 2.092 69 R HA 0.197 4.471 4.340 -0.110 0.000 0.231 69 R C 2.579 178.854 176.300 -0.043 0.000 1.119 69 R CA 0.824 56.836 56.100 -0.148 0.000 0.970 69 R CB -0.979 29.225 30.300 -0.160 0.000 0.864 69 R HN 0.452 nan 8.270 nan 0.000 0.440 70 L N 0.270 121.486 121.223 -0.011 0.000 2.072 70 L HA -0.028 4.246 4.340 -0.110 0.000 0.205 70 L C 2.712 179.554 176.870 -0.047 0.000 1.079 70 L CA 1.083 55.936 54.840 0.021 0.000 0.752 70 L CB -0.708 41.333 42.059 -0.030 0.000 0.906 70 L HN 0.114 nan 8.230 nan 0.000 0.436 71 A N 0.158 122.894 122.820 -0.140 0.000 1.883 71 A HA -0.290 3.964 4.320 -0.110 0.000 0.217 71 A C 2.245 179.795 177.584 -0.056 0.000 1.186 71 A CA 2.021 54.002 52.037 -0.093 0.000 0.624 71 A CB -0.644 18.305 19.000 -0.085 0.000 0.822 71 A HN 0.466 nan 8.150 nan 0.000 0.444 72 E N -0.459 119.697 120.200 -0.073 0.000 2.171 72 E HA -0.212 4.072 4.350 -0.110 0.000 0.197 72 E C 0.878 177.448 176.600 -0.050 0.000 0.997 72 E CA 1.218 57.574 56.400 -0.074 0.000 0.810 72 E CB 0.040 29.675 29.700 -0.108 0.000 0.738 72 E HN 0.294 nan 8.360 nan 0.000 0.467 73 K N -0.756 119.632 120.400 -0.020 0.000 2.437 73 K HA 0.102 4.356 4.320 -0.110 0.000 0.198 73 K C 0.829 177.443 176.600 0.024 0.000 1.024 73 K CA 0.679 56.979 56.287 0.022 0.000 1.148 73 K CB 0.683 33.243 32.500 0.100 0.000 0.860 73 K HN 0.297 nan 8.250 nan 0.000 0.515 74 G N 1.360 110.162 108.800 0.003 0.000 2.148 74 G HA2 -0.253 3.641 3.960 -0.110 0.000 0.254 74 G HA3 -0.253 3.641 3.960 -0.110 0.000 0.254 74 G C -0.041 174.866 174.900 0.011 0.000 0.981 74 G CA -0.103 45.000 45.100 0.006 0.000 0.670 74 G HN 0.270 nan 8.290 nan 0.000 0.528 75 L N 0.506 121.734 121.223 0.008 0.000 2.265 75 L HA 0.667 4.941 4.340 -0.110 0.000 0.288 75 L C 1.080 177.945 176.870 -0.007 0.000 1.058 75 L CA 0.288 55.131 54.840 0.005 0.000 0.809 75 L CB 1.075 43.137 42.059 0.005 0.000 1.179 75 L HN 0.363 nan 8.230 nan 0.000 0.429 76 G N 2.733 111.536 108.800 0.005 0.000 2.726 76 G HA2 0.234 4.128 3.960 -0.110 0.000 0.198 76 G HA3 0.234 4.128 3.960 -0.110 0.000 0.198 76 G C -1.247 173.664 174.900 0.019 0.000 1.195 76 G CA -0.778 44.330 45.100 0.014 0.000 0.951 76 G HN 0.365 nan 8.290 nan 0.000 0.532 77 K N 0.443 120.861 120.400 0.030 0.000 2.484 77 K HA 0.386 4.640 4.320 -0.110 0.000 0.280 77 K C 1.154 177.773 176.600 0.032 0.000 1.013 77 K CA 1.542 57.846 56.287 0.030 0.000 1.029 77 K CB 0.668 33.189 32.500 0.035 0.000 0.902 77 K HN 1.489 nan 8.250 nan 0.000 0.481 78 G N 2.436 111.255 108.800 0.033 0.000 2.225 78 G HA2 -0.209 3.686 3.960 -0.110 0.000 0.254 78 G HA3 -0.209 3.686 3.960 -0.110 0.000 0.254 78 G C -0.251 174.678 174.900 0.048 0.000 0.988 78 G CA 0.017 45.145 45.100 0.047 0.000 0.625 78 G HN 0.644 nan 8.290 nan 0.000 0.527 79 D N 0.983 121.403 120.400 0.034 0.000 2.277 79 D HA 0.622 5.197 4.640 -0.110 0.000 0.250 79 D C 0.840 177.160 176.300 0.032 0.000 1.032 79 D CA 0.809 54.830 54.000 0.036 0.000 0.947 79 D CB 1.533 42.348 40.800 0.026 0.000 1.159 79 D HN 0.470 nan 8.370 nan 0.000 0.460 80 T N -2.803 111.779 114.554 0.048 0.000 2.930 80 T HA 0.831 5.115 4.350 -0.110 0.000 0.290 80 T C -0.744 173.984 174.700 0.046 0.000 1.052 80 T CA -0.966 61.170 62.100 0.059 0.000 1.017 80 T CB 1.931 70.866 68.868 0.111 0.000 1.137 80 T HN 0.413 nan 8.240 nan 0.000 0.511 81 A N 0.988 123.838 122.820 0.050 0.000 2.486 81 A HA 0.754 5.008 4.320 -0.110 0.000 0.300 81 A C -1.489 176.130 177.584 0.059 0.000 1.048 81 A CA -0.847 51.212 52.037 0.036 0.000 0.696 81 A CB 1.655 20.657 19.000 0.003 0.000 1.278 81 A HN 0.966 nan 8.150 nan 0.000 0.405 82 L N 2.582 123.845 121.223 0.066 0.000 2.305 82 L HA 0.739 5.013 4.340 -0.110 0.000 0.284 82 L C -1.143 175.773 176.870 0.077 0.000 1.013 82 L CA -0.268 54.626 54.840 0.090 0.000 0.819 82 L CB 1.612 43.758 42.059 0.145 0.000 1.227 82 L HN 0.443 nan 8.230 nan 0.000 0.417 83 V N 5.197 125.157 119.914 0.077 0.000 2.495 83 V HA 0.505 4.560 4.120 -0.110 0.000 0.298 83 V C -0.512 175.661 176.094 0.132 0.000 1.031 83 V CA -0.537 61.804 62.300 0.068 0.000 0.871 83 V CB 1.600 33.432 31.823 0.015 0.000 0.988 83 V HN 0.808 nan 8.190 nan 0.000 0.432 84 Q N 4.963 124.846 119.800 0.139 0.000 2.490 84 Q HA 0.655 4.929 4.340 -0.110 0.000 0.255 84 Q C -1.959 174.192 176.000 0.250 0.000 0.997 84 Q CA -0.326 55.591 55.803 0.190 0.000 0.709 84 Q CB 1.407 30.224 28.738 0.132 0.000 1.255 84 Q HN 0.732 nan 8.270 nan 0.000 0.486 85 L N 4.757 126.149 121.223 0.282 0.000 2.354 85 L HA 0.701 4.975 4.340 -0.110 0.000 0.264 85 L C -2.140 174.747 176.870 0.028 0.000 1.008 85 L CA -2.090 52.876 54.840 0.209 0.000 0.819 85 L CB 2.233 44.401 42.059 0.182 0.000 1.339 85 L HN 0.559 nan 8.230 nan 0.000 0.420 86 P HA 0.091 nan 4.420 nan 0.000 0.293 86 P C -0.910 176.183 177.300 -0.345 0.000 1.298 86 P CA -0.511 62.190 63.100 -0.664 0.000 0.757 86 P CB 0.492 31.646 31.700 -0.911 0.000 1.262 87 N N -0.406 118.110 118.700 -0.307 0.000 2.895 87 N HA 0.224 4.898 4.740 -0.110 0.000 0.277 87 N C -0.347 175.092 175.510 -0.119 0.000 1.185 87 N CA -0.000 52.915 53.050 -0.224 0.000 1.106 87 N CB -0.978 37.410 38.487 -0.166 0.000 1.422 87 N HN 0.182 nan 8.380 nan 0.000 0.521 88 V N -2.443 117.418 119.914 -0.088 0.000 3.074 88 V HA 0.752 4.806 4.120 -0.110 0.000 0.314 88 V C 1.212 177.349 176.094 0.072 0.000 1.117 88 V CA -1.008 61.288 62.300 -0.007 0.000 1.014 88 V CB 1.365 33.176 31.823 -0.020 0.000 1.057 88 V HN 0.143 nan 8.190 nan 0.000 0.438 89 A N 0.100 122.986 122.820 0.110 0.000 1.948 89 A HA -0.153 4.101 4.320 -0.110 0.000 0.220 89 A C 1.705 179.392 177.584 0.173 0.000 1.177 89 A CA 2.306 54.455 52.037 0.187 0.000 0.636 89 A CB -0.859 18.212 19.000 0.119 0.000 0.815 89 A HN 1.061 nan 8.150 nan 0.000 0.449 90 E N -1.097 119.162 120.200 0.099 0.000 2.267 90 E HA -0.161 4.123 4.350 -0.110 0.000 0.197 90 E C 1.449 178.069 176.600 0.034 0.000 0.998 90 E CA 1.048 57.489 56.400 0.069 0.000 0.830 90 E CB -0.485 29.246 29.700 0.050 0.000 0.751 90 E HN 0.735 nan 8.360 nan 0.000 0.491 91 F N -0.134 119.719 119.950 -0.160 0.000 2.095 91 F HA -0.290 4.172 4.527 -0.107 0.000 0.298 91 F C 1.518 177.143 175.800 -0.292 0.000 1.104 91 F CA 1.576 59.383 58.000 -0.320 0.000 1.232 91 F CB -0.242 38.408 39.000 -0.584 0.000 0.987 91 F HN 0.048 nan 8.300 nan 0.000 0.475 92 Y N 0.058 120.429 120.300 0.118 0.000 2.314 92 Y HA -0.069 4.413 4.550 -0.112 0.000 0.293 92 Y C 2.369 178.374 175.900 0.174 0.000 1.129 92 Y CA 1.169 59.348 58.100 0.131 0.000 1.201 92 Y CB -0.873 37.755 38.460 0.280 0.000 0.999 92 Y HN 0.063 nan 8.280 nan 0.000 0.541 93 I N -0.995 119.716 120.570 0.235 0.000 2.163 93 I HA -0.282 3.823 4.170 -0.110 0.000 0.243 93 I C 2.138 178.306 176.117 0.084 0.000 1.085 93 I CA 1.144 62.544 61.300 0.166 0.000 1.347 93 I CB -0.584 37.478 38.000 0.104 0.000 1.044 93 I HN 0.026 nan 8.210 nan 0.000 0.408 94 V N 0.423 120.326 119.914 -0.019 0.000 2.358 94 V HA -0.284 3.770 4.120 -0.110 0.000 0.246 94 V C 2.272 178.290 176.094 -0.126 0.000 1.047 94 V CA 1.760 64.009 62.300 -0.086 0.000 1.035 94 V CB -0.671 31.070 31.823 -0.136 0.000 0.658 94 V HN 0.323 nan 8.190 nan 0.000 0.452 95 F N 0.677 120.361 119.950 -0.445 0.000 2.069 95 F HA -0.198 4.265 4.527 -0.107 0.000 0.298 95 F C 2.080 177.636 175.800 -0.406 0.000 1.113 95 F CA 1.586 59.246 58.000 -0.566 0.000 1.214 95 F CB -0.690 37.817 39.000 -0.822 0.000 0.978 95 F HN 0.148 nan 8.300 nan 0.000 0.474 96 F N 0.023 119.873 119.950 -0.166 0.000 2.171 96 F HA -0.117 4.343 4.527 -0.110 0.000 0.300 96 F C 2.547 178.248 175.800 -0.165 0.000 1.090 96 F CA 1.066 58.950 58.000 -0.193 0.000 1.293 96 F CB -1.039 37.930 39.000 -0.052 0.000 1.013 96 F HN 0.058 nan 8.300 nan 0.000 0.486 97 A N 0.256 123.095 122.820 0.031 0.000 1.902 97 A HA -0.149 4.106 4.320 -0.110 0.000 0.217 97 A C 2.169 179.687 177.584 -0.109 0.000 1.181 97 A CA 1.487 53.501 52.037 -0.038 0.000 0.623 97 A CB -1.005 17.970 19.000 -0.042 0.000 0.818 97 A HN 0.399 nan 8.150 nan 0.000 0.443 98 L N -0.781 120.351 121.223 -0.151 0.000 2.072 98 L HA -0.106 4.168 4.340 -0.110 0.000 0.205 98 L C 2.517 179.283 176.870 -0.174 0.000 1.079 98 L CA 0.723 55.466 54.840 -0.162 0.000 0.752 98 L CB -0.518 41.445 42.059 -0.160 0.000 0.906 98 L HN 0.350 nan 8.230 nan 0.000 0.436 99 L N -0.149 120.909 121.223 -0.274 0.000 2.042 99 L HA -0.263 4.011 4.340 -0.110 0.000 0.210 99 L C 2.626 179.483 176.870 -0.021 0.000 1.076 99 L CA 1.563 56.286 54.840 -0.195 0.000 0.749 99 L CB -0.502 41.352 42.059 -0.342 0.000 0.893 99 L HN 0.232 nan 8.230 nan 0.000 0.432 100 K N -0.154 120.249 120.400 0.005 0.000 2.097 100 K HA -0.087 4.167 4.320 -0.110 0.000 0.205 100 K C 2.092 178.779 176.600 0.145 0.000 1.050 100 K CA 1.280 57.631 56.287 0.107 0.000 0.938 100 K CB -0.201 32.379 32.500 0.134 0.000 0.718 100 K HN 0.278 nan 8.250 nan 0.000 0.442 101 A N 0.353 123.151 122.820 -0.036 0.000 2.167 101 A HA 0.128 4.383 4.320 -0.110 0.000 0.214 101 A C 1.422 179.023 177.584 0.027 0.000 1.151 101 A CA 0.960 52.944 52.037 -0.088 0.000 0.735 101 A CB -0.359 18.508 19.000 -0.221 0.000 0.802 101 A HN 0.420 nan 8.150 nan 0.000 0.467 102 G N -1.440 107.375 108.800 0.025 0.000 2.147 102 G HA2 -0.165 3.729 3.960 -0.110 0.000 0.244 102 G HA3 -0.165 3.729 3.960 -0.110 0.000 0.244 102 G C 0.019 174.915 174.900 -0.007 0.000 1.005 102 G CA 0.159 45.276 45.100 0.028 0.000 0.713 102 G HN 0.811 nan 8.290 nan 0.000 0.515 103 V N 0.812 120.702 119.914 -0.039 0.000 2.407 103 V HA 0.467 4.522 4.120 -0.110 0.000 0.278 103 V C 0.974 177.026 176.094 -0.070 0.000 1.037 103 V CA -0.779 61.495 62.300 -0.044 0.000 0.900 103 V CB 1.812 33.608 31.823 -0.045 0.000 0.983 103 V HN 0.221 nan 8.190 nan 0.000 0.459 104 V N 6.313 126.182 119.914 -0.075 0.000 2.470 104 V HA 0.183 4.238 4.120 -0.110 0.000 0.276 104 V C 0.220 176.283 176.094 -0.051 0.000 1.040 104 V CA 0.128 62.342 62.300 -0.142 0.000 1.008 104 V CB 1.461 33.123 31.823 -0.269 0.000 0.990 104 V HN 0.627 nan 8.190 nan 0.000 0.477 105 V N 7.682 127.589 119.914 -0.011 0.000 2.483 105 V HA 0.579 4.633 4.120 -0.110 0.000 0.295 105 V C -0.443 175.772 176.094 0.202 0.000 1.035 105 V CA -0.620 61.730 62.300 0.084 0.000 0.896 105 V CB 1.708 33.565 31.823 0.055 0.000 0.986 105 V HN 0.769 nan 8.190 nan 0.000 0.447 106 L N 6.763 128.092 121.223 0.177 0.000 2.280 106 L HA 0.603 4.877 4.340 -0.110 0.000 0.287 106 L C -0.425 176.479 176.870 0.058 0.000 1.023 106 L CA -0.493 54.417 54.840 0.117 0.000 0.819 106 L CB 1.129 43.155 42.059 -0.055 0.000 1.212 106 L HN 0.645 nan 8.230 nan 0.000 0.420 107 N N 4.968 123.721 118.700 0.087 0.000 2.420 107 N HA 0.330 5.005 4.740 -0.110 0.000 0.249 107 N C -0.159 175.403 175.510 0.087 0.000 1.033 107 N CA -0.186 52.934 53.050 0.115 0.000 0.944 107 N CB 1.759 40.357 38.487 0.185 0.000 1.113 107 N HN 0.665 nan 8.380 nan 0.000 0.502 108 A N 2.807 125.709 122.820 0.136 0.000 2.351 108 A HA 0.376 4.631 4.320 -0.110 0.000 0.257 108 A C 0.609 178.314 177.584 0.202 0.000 1.087 108 A CA -0.487 51.724 52.037 0.289 0.000 0.798 108 A CB 0.337 19.605 19.000 0.447 0.000 1.033 108 A HN 0.673 nan 8.150 nan 0.000 0.488 109 L N 1.233 122.492 121.223 0.059 0.000 2.456 109 L HA 0.004 4.278 4.340 -0.110 0.000 0.272 109 L C 1.194 178.044 176.870 -0.032 0.000 1.189 109 L CA 0.005 54.735 54.840 -0.182 0.000 0.846 109 L CB 0.192 41.916 42.059 -0.559 0.000 1.111 109 L HN 0.955 nan 8.230 nan 0.000 0.475 110 Y N 1.711 121.976 120.300 -0.059 0.000 2.333 110 Y HA -0.265 4.218 4.550 -0.111 0.000 0.290 110 Y C 2.592 178.583 175.900 0.150 0.000 1.144 110 Y CA 1.750 59.889 58.100 0.064 0.000 1.228 110 Y CB 0.102 38.591 38.460 0.049 0.000 0.985 110 Y HN 0.771 nan 8.280 nan 0.000 0.542 111 S N -1.562 114.164 115.700 0.042 0.000 2.561 111 S HA -0.065 4.339 4.470 -0.110 0.000 0.225 111 S C 0.402 175.028 174.600 0.043 0.000 0.977 111 S CA -0.046 58.154 58.200 -0.000 0.000 0.926 111 S CB -0.985 62.207 63.200 -0.014 0.000 0.769 111 S HN 0.530 nan 8.310 nan 0.000 0.533 112 H N 1.208 120.323 119.070 0.074 0.000 2.790 112 H HA 0.411 4.901 4.556 -0.109 0.000 0.358 112 H C 0.758 176.075 175.328 -0.017 0.000 1.103 112 H CA -0.394 55.673 56.048 0.032 0.000 1.426 112 H CB 0.574 30.377 29.762 0.069 0.000 1.424 112 H HN 0.247 nan 8.280 nan 0.000 0.599 113 R N 0.953 121.493 120.500 0.067 0.000 3.055 113 R HA 0.106 4.380 4.340 -0.110 0.000 0.231 113 R C 1.157 177.327 176.300 -0.216 0.000 1.443 113 R CA -0.719 55.347 56.100 -0.057 0.000 1.063 113 R CB 0.548 30.829 30.300 -0.033 0.000 1.514 113 R HN 0.580 nan 8.270 nan 0.000 0.510 114 Q N 0.053 119.685 119.800 -0.279 0.000 2.112 114 Q HA -0.247 4.027 4.340 -0.110 0.000 0.206 114 Q C 1.729 177.660 176.000 -0.116 0.000 0.987 114 Q CA 2.028 57.618 55.803 -0.355 0.000 0.858 114 Q CB -0.364 28.275 28.738 -0.166 0.000 0.905 114 Q HN 0.494 nan 8.270 nan 0.000 0.420 115 Y N 1.338 121.536 120.300 -0.170 0.000 2.128 115 Y HA -0.275 4.209 4.550 -0.111 0.000 0.284 115 Y C 1.690 177.423 175.900 -0.278 0.000 1.154 115 Y CA 1.996 59.999 58.100 -0.161 0.000 1.149 115 Y CB -0.041 38.335 38.460 -0.139 0.000 0.976 115 Y HN 0.078 nan 8.280 nan 0.000 0.505 116 E N 0.217 120.110 120.200 -0.512 0.000 2.046 116 E HA -0.124 4.160 4.350 -0.110 0.000 0.190 116 E C 2.305 178.280 176.600 -1.043 0.000 0.982 116 E CA 1.470 57.287 56.400 -0.972 0.000 0.800 116 E CB -0.476 28.652 29.700 -0.954 0.000 0.756 116 E HN 0.476 nan 8.360 nan 0.000 0.449 117 L N 1.029 121.951 121.223 -0.501 0.000 2.012 117 L HA -0.234 4.040 4.340 -0.110 0.000 0.210 117 L C 2.137 179.007 176.870 -0.001 0.000 1.073 117 L CA 1.010 55.756 54.840 -0.158 0.000 0.748 117 L CB -0.610 41.341 42.059 -0.180 0.000 0.891 117 L HN 0.208 nan 8.230 nan 0.000 0.431 118 N N 0.289 119.005 118.700 0.025 0.000 2.069 118 N HA -0.194 4.480 4.740 -0.110 0.000 0.191 118 N C 1.869 177.309 175.510 -0.116 0.000 1.031 118 N CA 1.767 54.846 53.050 0.049 0.000 0.852 118 N CB -0.247 38.279 38.487 0.066 0.000 1.018 118 N HN 0.347 nan 8.380 nan 0.000 0.423 119 A N 0.652 123.264 122.820 -0.346 0.000 1.908 119 A HA -0.107 4.148 4.320 -0.110 0.000 0.218 119 A C 2.192 179.686 177.584 -0.149 0.000 1.181 119 A CA 1.119 52.946 52.037 -0.351 0.000 0.627 119 A CB -1.055 17.578 19.000 -0.612 0.000 0.818 119 A HN 0.331 nan 8.150 nan 0.000 0.445 120 F N -0.351 119.518 119.950 -0.135 0.000 2.134 120 F HA -0.144 4.317 4.527 -0.111 0.000 0.299 120 F C 2.246 178.016 175.800 -0.051 0.000 1.097 120 F CA 0.826 58.765 58.000 -0.103 0.000 1.264 120 F CB -0.345 38.605 39.000 -0.082 0.000 1.001 120 F HN 0.126 nan 8.300 nan 0.000 0.479 121 I N 0.408 121.083 120.570 0.175 0.000 2.208 121 I HA -0.320 3.784 4.170 -0.110 0.000 0.245 121 I C 2.299 178.453 176.117 0.062 0.000 1.097 121 I CA 1.505 62.873 61.300 0.115 0.000 1.363 121 I CB -0.417 37.647 38.000 0.107 0.000 1.051 121 I HN 0.091 nan 8.210 nan 0.000 0.413 122 K N 0.206 120.624 120.400 0.029 0.000 2.057 122 K HA -0.237 4.017 4.320 -0.110 0.000 0.207 122 K C 2.182 178.801 176.600 0.032 0.000 1.049 122 K CA 1.465 57.759 56.287 0.011 0.000 0.931 122 K CB -0.192 32.297 32.500 -0.019 0.000 0.714 122 K HN 0.398 nan 8.250 nan 0.000 0.440 123 Q N 0.333 120.162 119.800 0.048 0.000 2.079 123 Q HA -0.102 4.172 4.340 -0.110 0.000 0.200 123 Q C 2.095 178.173 176.000 0.130 0.000 0.974 123 Q CA 1.534 57.383 55.803 0.076 0.000 0.840 123 Q CB 0.063 28.845 28.738 0.073 0.000 0.898 123 Q HN 0.499 nan 8.270 nan 0.000 0.430 124 I N -3.596 117.024 120.570 0.085 0.000 4.070 124 I HA 0.139 4.243 4.170 -0.110 0.000 0.328 124 I C -0.471 175.708 176.117 0.104 0.000 1.298 124 I CA -0.225 61.132 61.300 0.096 0.000 1.173 124 I CB 0.336 38.338 38.000 0.003 0.000 1.051 124 I HN 0.011 nan 8.210 nan 0.000 0.409 125 Q N 2.599 122.447 119.800 0.081 0.000 2.439 125 Q HA -0.119 4.155 4.340 -0.110 0.000 0.361 125 Q C -2.100 173.938 176.000 0.064 0.000 1.408 125 Q CA -0.153 55.688 55.803 0.064 0.000 1.052 125 Q CB -1.395 27.378 28.738 0.058 0.000 1.233 125 Q HN 0.463 nan 8.270 nan 0.000 0.347 126 P HA 0.019 nan 4.420 nan 0.000 0.275 126 P C -0.126 177.202 177.300 0.046 0.000 1.227 126 P CA 0.035 63.172 63.100 0.062 0.000 0.781 126 P CB 0.911 32.654 31.700 0.071 0.000 0.906 127 K N 0.890 121.313 120.400 0.039 0.000 2.400 127 K HA 0.109 4.363 4.320 -0.110 0.000 0.194 127 K C 0.456 177.067 176.600 0.020 0.000 1.033 127 K CA 0.267 56.572 56.287 0.031 0.000 1.021 127 K CB 0.066 32.585 32.500 0.031 0.000 0.808 127 K HN 0.291 nan 8.250 nan 0.000 0.505 128 L N 1.139 122.369 121.223 0.012 0.000 2.381 128 L HA 0.450 4.724 4.340 -0.110 0.000 0.274 128 L C -1.640 175.226 176.870 -0.006 0.000 0.988 128 L CA -0.968 53.862 54.840 -0.017 0.000 0.824 128 L CB 1.578 43.615 42.059 -0.036 0.000 1.263 128 L HN -0.150 nan 8.230 nan 0.000 0.410 129 L N 6.247 127.455 121.223 -0.025 0.000 2.356 129 L HA 0.693 4.968 4.340 -0.110 0.000 0.277 129 L C -1.391 175.424 176.870 -0.092 0.000 0.996 129 L CA -0.096 54.738 54.840 -0.010 0.000 0.822 129 L CB 1.488 43.573 42.059 0.042 0.000 1.256 129 L HN 0.598 nan 8.230 nan 0.000 0.413 130 I N 5.156 125.676 120.570 -0.083 0.000 2.418 130 I HA 0.750 4.854 4.170 -0.110 0.000 0.287 130 I C 0.348 176.382 176.117 -0.138 0.000 1.008 130 I CA -0.344 60.876 61.300 -0.133 0.000 1.104 130 I CB 1.683 39.625 38.000 -0.098 0.000 1.264 130 I HN 0.784 nan 8.210 nan 0.000 0.438 131 G N 3.070 111.702 108.800 -0.280 0.000 2.921 131 G HA2 0.606 4.500 3.960 -0.110 0.000 0.291 131 G HA3 0.606 4.500 3.960 -0.110 0.000 0.291 131 G C -1.702 173.085 174.900 -0.187 0.000 1.370 131 G CA -0.462 44.445 45.100 -0.321 0.000 0.847 131 G HN 0.433 nan 8.290 nan 0.000 0.532 132 S N -1.208 114.489 115.700 -0.004 0.000 2.521 132 S HA 0.450 4.854 4.470 -0.110 0.000 0.295 132 S C 0.835 175.566 174.600 0.219 0.000 1.098 132 S CA -0.703 57.580 58.200 0.139 0.000 0.999 132 S CB 1.624 65.000 63.200 0.293 0.000 1.034 132 S HN 0.423 nan 8.310 nan 0.000 0.483 133 R N 2.263 122.853 120.500 0.149 0.000 2.237 133 R HA 0.038 4.312 4.340 -0.110 0.000 0.219 133 R C 1.547 177.963 176.300 0.193 0.000 1.080 133 R CA 0.940 57.145 56.100 0.175 0.000 0.995 133 R CB -0.272 30.087 30.300 0.098 0.000 0.875 133 R HN 0.724 nan 8.270 nan 0.000 0.462 134 Q N -0.525 119.399 119.800 0.207 0.000 2.378 134 Q HA -0.056 4.218 4.340 -0.110 0.000 0.205 134 Q C 0.462 176.596 176.000 0.223 0.000 0.954 134 Q CA 0.368 56.286 55.803 0.193 0.000 0.901 134 Q CB 0.007 28.860 28.738 0.192 0.000 0.981 134 Q HN 0.379 nan 8.270 nan 0.000 0.483 135 H N 1.220 120.409 119.070 0.199 0.000 2.683 135 H HA -0.018 4.471 4.556 -0.111 0.000 0.339 135 H C 0.962 176.278 175.328 -0.021 0.000 1.081 135 H CA 0.319 56.388 56.048 0.036 0.000 1.432 135 H CB 1.498 31.255 29.762 -0.008 0.000 1.462 135 H HN 0.064 nan 8.280 nan 0.000 0.557 136 E N 3.463 123.460 120.200 -0.338 0.000 2.086 136 E HA -0.171 4.113 4.350 -0.110 0.000 0.200 136 E C 1.686 178.232 176.600 -0.090 0.000 1.012 136 E CA 1.964 58.248 56.400 -0.194 0.000 0.812 136 E CB -0.473 29.050 29.700 -0.295 0.000 0.743 136 E HN 0.493 nan 8.360 nan 0.000 0.453 137 V N -0.213 119.679 119.914 -0.038 0.000 2.594 137 V HA -0.174 3.880 4.120 -0.110 0.000 0.253 137 V C 1.271 177.040 176.094 -0.541 0.000 1.069 137 V CA 1.678 63.715 62.300 -0.440 0.000 1.082 137 V CB -0.606 30.677 31.823 -0.900 0.000 0.680 137 V HN 0.255 nan 8.190 nan 0.000 0.469 138 F N -1.102 118.902 119.950 0.091 0.000 2.647 138 F HA 0.288 4.749 4.527 -0.111 0.000 0.300 138 F C 2.028 177.871 175.800 0.071 0.000 1.106 138 F CA -0.125 57.926 58.000 0.085 0.000 1.313 138 F CB -0.323 38.725 39.000 0.080 0.000 1.007 138 F HN -0.109 nan 8.300 nan 0.000 0.536 139 S N 0.504 116.290 115.700 0.144 0.000 2.400 139 S HA -0.136 4.268 4.470 -0.110 0.000 0.232 139 S C 0.816 175.468 174.600 0.087 0.000 1.025 139 S CA 1.540 59.796 58.200 0.093 0.000 0.993 139 S CB -0.478 62.743 63.200 0.035 0.000 0.808 139 S HN 0.665 nan 8.310 nan 0.000 0.478 140 N N -0.786 117.971 118.700 0.094 0.000 3.387 140 N HA 0.327 5.002 4.740 -0.110 0.000 0.322 140 N C -0.756 174.827 175.510 0.122 0.000 1.588 140 N CA -0.799 52.303 53.050 0.086 0.000 0.778 140 N CB -0.008 38.511 38.487 0.053 0.000 1.883 140 N HN -0.267 nan 8.380 nan 0.000 0.628 141 N N -0.953 117.805 118.700 0.096 0.000 2.203 141 N HA 0.143 4.817 4.740 -0.110 0.000 0.207 141 N C 0.524 176.091 175.510 0.095 0.000 1.130 141 N CA 0.104 53.219 53.050 0.108 0.000 0.861 141 N CB 0.191 38.715 38.487 0.062 0.000 1.005 141 N HN 0.499 nan 8.380 nan 0.000 0.507 142 Q N -0.369 119.484 119.800 0.088 0.000 2.030 142 Q HA -0.161 4.113 4.340 -0.110 0.000 0.204 142 Q C 1.410 177.468 176.000 0.096 0.000 0.986 142 Q CA 1.415 57.262 55.803 0.072 0.000 0.843 142 Q CB -0.212 28.563 28.738 0.061 0.000 0.904 142 Q HN 0.344 nan 8.270 nan 0.000 0.420 143 F N 1.253 121.190 119.950 -0.022 0.000 2.046 143 F HA -0.249 4.212 4.527 -0.109 0.000 0.297 143 F C 1.991 177.806 175.800 0.025 0.000 1.123 143 F CA 1.474 59.452 58.000 -0.036 0.000 1.199 143 F CB -0.348 38.565 39.000 -0.145 0.000 0.972 143 F HN -0.029 nan 8.300 nan 0.000 0.474 144 I N 0.369 120.983 120.570 0.073 0.000 2.151 144 I HA -0.366 3.739 4.170 -0.110 0.000 0.243 144 I C 2.086 178.163 176.117 -0.067 0.000 1.080 144 I CA 1.809 63.111 61.300 0.004 0.000 1.339 144 I CB -0.652 37.443 38.000 0.159 0.000 1.039 144 I HN 0.151 nan 8.210 nan 0.000 0.409 145 D N 0.331 120.718 120.400 -0.022 0.000 2.149 145 D HA -0.167 4.407 4.640 -0.110 0.000 0.198 145 D C 2.372 178.656 176.300 -0.027 0.000 0.990 145 D CA 1.808 55.796 54.000 -0.021 0.000 0.839 145 D CB -0.309 40.484 40.800 -0.011 0.000 0.948 145 D HN 0.385 nan 8.370 nan 0.000 0.460 146 S N -0.036 115.617 115.700 -0.079 0.000 2.447 146 S HA -0.073 4.331 4.470 -0.110 0.000 0.233 146 S C 2.126 176.650 174.600 -0.125 0.000 1.006 146 S CA 0.406 58.553 58.200 -0.089 0.000 0.957 146 S CB -0.514 62.628 63.200 -0.097 0.000 0.773 146 S HN 0.257 nan 8.310 nan 0.000 0.507 147 L N 0.272 121.379 121.223 -0.194 0.000 2.141 147 L HA -0.028 4.246 4.340 -0.110 0.000 0.209 147 L C 2.785 179.616 176.870 -0.065 0.000 1.094 147 L CA 1.637 56.372 54.840 -0.174 0.000 0.763 147 L CB -0.785 41.139 42.059 -0.226 0.000 0.908 147 L HN 0.393 nan 8.230 nan 0.000 0.437 148 H N 0.739 119.752 119.070 -0.094 0.000 2.319 148 H HA -0.210 4.280 4.556 -0.110 0.000 0.299 148 H C 1.855 177.154 175.328 -0.048 0.000 1.092 148 H CA 2.154 58.168 56.048 -0.057 0.000 1.302 148 H CB 0.063 29.799 29.762 -0.044 0.000 1.373 148 H HN 0.276 nan 8.280 nan 0.000 0.497 149 D N -0.286 120.131 120.400 0.029 0.000 2.149 149 D HA -0.136 4.438 4.640 -0.110 0.000 0.198 149 D C 1.849 178.112 176.300 -0.063 0.000 0.990 149 D CA 1.729 55.723 54.000 -0.011 0.000 0.839 149 D CB -0.380 40.422 40.800 0.003 0.000 0.948 149 D HN 0.485 nan 8.370 nan 0.000 0.460 150 V N -2.031 117.837 119.914 -0.075 0.000 3.514 150 V HA 0.230 4.284 4.120 -0.110 0.000 0.301 150 V C 0.483 176.524 176.094 -0.089 0.000 1.346 150 V CA -0.192 62.064 62.300 -0.073 0.000 1.156 150 V CB -0.809 30.977 31.823 -0.062 0.000 1.029 150 V HN -0.009 nan 8.190 nan 0.000 0.428 151 N N 0.600 119.218 118.700 -0.137 0.000 2.735 151 N HA -0.211 4.463 4.740 -0.110 0.000 0.248 151 N C -0.011 175.441 175.510 -0.095 0.000 1.083 151 N CA 1.167 54.128 53.050 -0.149 0.000 0.703 151 N CB -1.577 36.841 38.487 -0.115 0.000 1.005 151 N HN 0.705 nan 8.380 nan 0.000 0.550 152 L N -0.841 120.331 121.223 -0.086 0.000 3.168 152 L HA 0.278 4.552 4.340 -0.110 0.000 0.277 152 L C 0.187 177.033 176.870 -0.040 0.000 1.245 152 L CA -0.308 54.501 54.840 -0.052 0.000 1.035 152 L CB 0.450 42.479 42.059 -0.050 0.000 1.399 152 L HN 0.019 nan 8.230 nan 0.000 0.580 153 S N 1.962 117.641 115.700 -0.034 0.000 2.537 153 S HA 0.176 4.581 4.470 -0.110 0.000 0.286 153 S C -2.024 172.586 174.600 0.016 0.000 1.299 153 S CA -0.717 57.486 58.200 0.005 0.000 1.067 153 S CB 0.224 63.464 63.200 0.066 0.000 0.864 153 S HN 0.059 nan 8.310 nan 0.000 0.494 154 P HA 0.216 nan 4.420 nan 0.000 0.274 154 P C 0.403 177.725 177.300 0.037 0.000 1.237 154 P CA -0.438 62.679 63.100 0.028 0.000 0.793 154 P CB 0.561 32.276 31.700 0.025 0.000 0.977 155 E N 0.267 120.492 120.200 0.042 0.000 2.152 155 E HA 0.020 4.304 4.350 -0.110 0.000 0.192 155 E C 0.336 176.985 176.600 0.082 0.000 0.983 155 E CA 0.829 57.266 56.400 0.062 0.000 0.818 155 E CB 0.013 29.750 29.700 0.062 0.000 0.758 155 E HN 0.408 nan 8.360 nan 0.000 0.467 156 I N 1.383 121.981 120.570 0.047 0.000 2.499 156 I HA 0.346 4.450 4.170 -0.110 0.000 0.288 156 I C -0.771 175.318 176.117 -0.046 0.000 1.048 156 I CA -0.642 60.675 61.300 0.028 0.000 1.062 156 I CB 2.096 40.070 38.000 -0.044 0.000 1.238 156 I HN -0.119 nan 8.210 nan 0.000 0.426 157 I N 6.807 127.344 120.570 -0.054 0.000 2.418 157 I HA 0.441 4.546 4.170 -0.110 0.000 0.287 157 I C -0.705 175.298 176.117 -0.191 0.000 1.008 157 I CA -0.485 60.737 61.300 -0.129 0.000 1.104 157 I CB 1.791 39.720 38.000 -0.119 0.000 1.264 157 I HN 0.285 nan 8.210 nan 0.000 0.438 158 L N 6.436 127.500 121.223 -0.264 0.000 2.334 158 L HA 0.628 4.902 4.340 -0.110 0.000 0.276 158 L C -0.519 176.219 176.870 -0.221 0.000 1.014 158 L CA -0.681 53.977 54.840 -0.304 0.000 0.815 158 L CB 1.803 43.606 42.059 -0.426 0.000 1.268 158 L HN 0.443 nan 8.230 nan 0.000 0.428 159 M N 3.811 123.326 119.600 -0.142 0.000 2.259 159 M HA 0.341 4.756 4.480 -0.110 0.000 0.304 159 M C -0.645 175.679 176.300 0.039 0.000 1.019 159 M CA -0.829 54.420 55.300 -0.085 0.000 0.922 159 M CB 2.186 34.751 32.600 -0.059 0.000 1.600 159 M HN 0.350 nan 8.290 nan 0.000 0.433 160 L N 5.403 126.645 121.223 0.032 0.000 2.461 160 L HA 0.179 4.453 4.340 -0.110 0.000 0.272 160 L C 0.762 177.695 176.870 0.104 0.000 1.197 160 L CA 1.013 55.910 54.840 0.094 0.000 0.836 160 L CB 0.175 42.275 42.059 0.068 0.000 1.105 160 L HN 0.832 nan 8.230 nan 0.000 0.477 161 N N 1.452 120.205 118.700 0.089 0.000 2.710 161 N HA -0.281 4.393 4.740 -0.110 0.000 0.249 161 N C -0.475 174.999 175.510 -0.059 0.000 1.059 161 N CA 1.102 54.138 53.050 -0.023 0.000 0.720 161 N CB -1.834 36.662 38.487 0.015 0.000 0.983 161 N HN 0.957 nan 8.380 nan 0.000 0.544 162 H N -0.898 118.188 119.070 0.026 0.000 3.115 162 H HA 0.167 4.657 4.556 -0.110 0.000 0.324 162 H C 0.753 176.098 175.328 0.028 0.000 1.007 162 H CA 0.184 56.244 56.048 0.020 0.000 1.385 162 H CB 0.628 30.410 29.762 0.034 0.000 1.351 162 H HN 0.129 nan 8.280 nan 0.000 0.592 163 Q N 2.087 121.927 119.800 0.068 0.000 2.527 163 Q HA 0.419 4.693 4.340 -0.110 0.000 0.220 163 Q C 1.684 177.726 176.000 0.070 0.000 1.014 163 Q CA -0.435 55.387 55.803 0.032 0.000 0.978 163 Q CB 0.939 29.693 28.738 0.026 0.000 1.245 163 Q HN 0.818 nan 8.270 nan 0.000 0.513 164 A N 0.609 123.457 122.820 0.046 0.000 1.887 164 A HA -0.282 3.972 4.320 -0.110 0.000 0.225 164 A C 1.612 179.227 177.584 0.052 0.000 1.464 164 A CA 3.547 55.613 52.037 0.049 0.000 0.717 164 A CB -1.492 17.526 19.000 0.029 0.000 0.848 164 A HN 0.786 nan 8.150 nan 0.000 0.477 165 T N -2.946 111.619 114.554 0.017 0.000 3.186 165 T HA 0.296 4.580 4.350 -0.110 0.000 0.257 165 T C -0.336 174.308 174.700 -0.093 0.000 1.029 165 T CA -0.013 62.075 62.100 -0.021 0.000 0.916 165 T CB -0.194 68.645 68.868 -0.048 0.000 1.041 165 T HN 0.307 nan 8.240 nan 0.000 0.562 166 D N 1.562 121.940 120.400 -0.036 0.000 2.313 166 D HA 0.274 4.848 4.640 -0.110 0.000 0.247 166 D C -0.099 176.180 176.300 -0.035 0.000 1.094 166 D CA -0.583 53.359 54.000 -0.097 0.000 0.925 166 D CB 0.659 41.471 40.800 0.020 0.000 1.188 166 D HN 0.355 nan 8.370 nan 0.000 0.430 167 F N 0.304 120.234 119.950 -0.033 0.000 2.495 167 F HA 0.259 4.720 4.527 -0.110 0.000 0.365 167 F C 1.657 177.341 175.800 -0.193 0.000 1.090 167 F CA -0.679 57.287 58.000 -0.057 0.000 1.235 167 F CB 0.686 39.583 39.000 -0.172 0.000 1.119 167 F HN 0.144 nan 8.300 nan 0.000 0.562 168 G N 3.715 112.468 108.800 -0.079 0.000 2.355 168 G HA2 0.279 4.173 3.960 -0.110 0.000 0.276 168 G HA3 0.279 4.173 3.960 -0.110 0.000 0.276 168 G C 0.551 175.369 174.900 -0.136 0.000 1.198 168 G CA -0.569 44.242 45.100 -0.482 0.000 0.876 168 G HN 0.754 nan 8.290 nan 0.000 0.478 169 L N 3.555 124.734 121.223 -0.073 0.000 2.012 169 L HA -0.073 4.201 4.340 -0.110 0.000 0.210 169 L C 2.585 179.489 176.870 0.056 0.000 1.073 169 L CA 1.638 56.456 54.840 -0.035 0.000 0.748 169 L CB -0.456 41.592 42.059 -0.019 0.000 0.891 169 L HN 0.586 nan 8.230 nan 0.000 0.431 170 L N -0.525 120.743 121.223 0.075 0.000 2.131 170 L HA -0.232 4.043 4.340 -0.110 0.000 0.210 170 L C 2.256 179.182 176.870 0.093 0.000 1.092 170 L CA 1.546 56.442 54.840 0.092 0.000 0.759 170 L CB -0.673 41.457 42.059 0.118 0.000 0.903 170 L HN 0.425 nan 8.230 nan 0.000 0.435 171 D N -0.622 119.828 120.400 0.083 0.000 2.117 171 D HA -0.233 4.341 4.640 -0.110 0.000 0.197 171 D C 1.814 178.207 176.300 0.155 0.000 0.987 171 D CA 1.424 55.486 54.000 0.103 0.000 0.829 171 D CB -0.056 40.801 40.800 0.095 0.000 0.961 171 D HN 0.214 nan 8.370 nan 0.000 0.460 172 W N 0.194 121.442 121.300 -0.088 0.000 2.678 172 W HA 0.238 4.832 4.660 -0.109 0.000 0.256 172 W C 1.968 178.446 176.519 -0.068 0.000 1.280 172 W CA 0.014 57.304 57.345 -0.093 0.000 1.345 172 W CB -0.318 29.078 29.460 -0.106 0.000 1.118 172 W HN 0.092 nan 8.180 nan 0.000 0.629 173 I N -0.616 120.047 120.570 0.155 0.000 2.703 173 I HA -0.151 3.954 4.170 -0.110 0.000 0.259 173 I C 2.397 178.543 176.117 0.048 0.000 1.151 173 I CA 0.974 62.324 61.300 0.083 0.000 1.470 173 I CB -0.278 37.767 38.000 0.074 0.000 1.112 173 I HN -0.061 nan 8.210 nan 0.000 0.437 174 E N 0.819 121.045 120.200 0.043 0.000 2.110 174 E HA -0.151 4.134 4.350 -0.110 0.000 0.193 174 E C 0.402 177.004 176.600 0.004 0.000 0.988 174 E CA 1.427 57.841 56.400 0.025 0.000 0.804 174 E CB 0.258 29.973 29.700 0.025 0.000 0.745 174 E HN 0.451 nan 8.360 nan 0.000 0.458 175 T N -0.821 113.721 114.554 -0.021 0.000 2.900 175 T HA 0.455 4.739 4.350 -0.110 0.000 0.295 175 T C -2.780 171.887 174.700 -0.055 0.000 1.044 175 T CA -2.079 59.999 62.100 -0.037 0.000 0.995 175 T CB 2.159 70.994 68.868 -0.055 0.000 1.072 175 T HN -0.158 nan 8.240 nan 0.000 0.473 176 P HA 0.422 nan 4.420 nan 0.000 0.274 176 P C -0.208 177.052 177.300 -0.068 0.000 1.256 176 P CA -0.433 62.647 63.100 -0.032 0.000 0.795 176 P CB 0.297 32.003 31.700 0.010 0.000 1.038 177 A N 0.224 123.004 122.820 -0.067 0.000 2.425 177 A HA 0.400 4.655 4.320 -0.110 0.000 0.242 177 A C 1.710 179.267 177.584 -0.045 0.000 1.077 177 A CA 0.438 52.418 52.037 -0.094 0.000 0.781 177 A CB -0.813 18.133 19.000 -0.090 0.000 1.020 177 A HN 0.617 nan 8.150 nan 0.000 0.494 178 E N 0.879 121.041 120.200 -0.064 0.000 2.072 178 E HA 0.023 4.307 4.350 -0.110 0.000 0.190 178 E C 0.924 177.529 176.600 0.007 0.000 0.982 178 E CA 1.608 57.989 56.400 -0.032 0.000 0.803 178 E CB -0.758 28.912 29.700 -0.050 0.000 0.755 178 E HN 0.715 nan 8.360 nan 0.000 0.453 179 T N 0.785 115.340 114.554 0.002 0.000 2.817 179 T HA 0.458 4.742 4.350 -0.110 0.000 0.293 179 T C -0.403 174.351 174.700 0.091 0.000 0.964 179 T CA -0.584 61.540 62.100 0.039 0.000 1.085 179 T CB 0.431 69.298 68.868 -0.001 0.000 0.921 179 T HN 0.339 nan 8.240 nan 0.000 0.502 180 F N 5.072 125.027 119.950 0.008 0.000 2.504 180 F HA 0.476 4.937 4.527 -0.110 0.000 0.369 180 F C -0.623 175.200 175.800 0.038 0.000 1.082 180 F CA -0.428 57.589 58.000 0.028 0.000 1.216 180 F CB 0.249 39.253 39.000 0.007 0.000 1.108 180 F HN 0.234 nan 8.300 nan 0.000 0.554 181 V N 5.393 124.902 119.914 -0.676 0.000 2.823 181 V HA 0.213 4.268 4.120 -0.110 0.000 0.312 181 V C -0.826 174.735 176.094 -0.889 0.000 1.072 181 V CA -1.008 60.867 62.300 -0.708 0.000 0.937 181 V CB 1.965 33.648 31.823 -0.234 0.000 1.013 181 V HN 0.685 nan 8.190 nan 0.000 0.430 182 D N 2.593 122.559 120.400 -0.723 0.000 2.350 182 D HA 0.564 5.138 4.640 -0.110 0.000 0.249 182 D C -0.808 175.437 176.300 -0.091 0.000 1.119 182 D CA 0.355 54.104 54.000 -0.419 0.000 0.886 182 D CB 0.584 41.267 40.800 -0.194 0.000 1.195 182 D HN 0.389 nan 8.370 nan 0.000 0.437 183 F N 0.389 120.280 119.950 -0.099 0.000 2.668 183 F HA 0.717 5.178 4.527 -0.110 0.000 0.309 183 F C -0.970 174.817 175.800 -0.022 0.000 1.117 183 F CA -0.992 56.974 58.000 -0.058 0.000 0.951 183 F CB 1.004 39.968 39.000 -0.059 0.000 1.323 183 F HN 0.260 nan 8.300 nan 0.000 0.451 184 S N 0.162 115.966 115.700 0.173 0.000 2.615 184 S HA 0.668 5.072 4.470 -0.110 0.000 0.269 184 S C -1.203 173.464 174.600 0.112 0.000 1.161 184 S CA -0.940 57.321 58.200 0.102 0.000 0.817 184 S CB 1.013 64.206 63.200 -0.013 0.000 1.131 184 S HN 0.869 nan 8.310 nan 0.000 0.467 185 S N 2.060 117.789 115.700 0.048 0.000 2.576 185 S HA 0.412 4.817 4.470 -0.110 0.000 0.272 185 S C 0.748 175.344 174.600 -0.007 0.000 1.352 185 S CA 0.021 58.221 58.200 0.001 0.000 1.021 185 S CB 0.101 63.219 63.200 -0.136 0.000 0.887 185 S HN 1.069 nan 8.310 nan 0.000 0.542 186 T N 0.738 115.327 114.554 0.060 0.000 2.903 186 T HA 0.237 4.521 4.350 -0.110 0.000 0.314 186 T C -2.705 171.995 174.700 -0.000 0.000 1.078 186 T CA -1.389 60.752 62.100 0.069 0.000 1.114 186 T CB -0.441 68.492 68.868 0.108 0.000 0.987 186 T HN 0.212 nan 8.240 nan 0.000 0.548 187 P HA 0.211 nan 4.420 nan 0.000 0.267 187 P C 0.693 178.000 177.300 0.013 0.000 1.200 187 P CA -0.110 62.984 63.100 -0.011 0.000 0.772 187 P CB 0.163 31.885 31.700 0.036 0.000 0.855 188 A N 2.954 125.745 122.820 -0.049 0.000 1.978 188 A HA -0.185 4.069 4.320 -0.110 0.000 0.220 188 A C 1.303 178.878 177.584 -0.014 0.000 1.170 188 A CA 2.025 54.045 52.037 -0.029 0.000 0.636 188 A CB -1.048 17.917 19.000 -0.059 0.000 0.810 188 A HN 0.657 nan 8.150 nan 0.000 0.448 189 D N -0.820 119.577 120.400 -0.005 0.000 2.395 189 D HA 0.121 4.695 4.640 -0.110 0.000 0.226 189 D C 0.112 176.482 176.300 0.116 0.000 1.146 189 D CA -0.074 53.917 54.000 -0.015 0.000 0.830 189 D CB 0.000 40.846 40.800 0.076 0.000 0.958 189 D HN 0.352 nan 8.370 nan 0.000 0.501 190 E N -0.248 119.976 120.200 0.039 0.000 2.334 190 E HA 0.349 4.633 4.350 -0.110 0.000 0.256 190 E C -0.224 176.173 176.600 -0.339 0.000 0.958 190 E CA -1.189 55.176 56.400 -0.057 0.000 0.821 190 E CB 2.265 32.009 29.700 0.074 0.000 1.269 190 E HN -0.132 nan 8.360 nan 0.000 0.413 191 V N 1.550 121.142 119.914 -0.537 0.000 2.585 191 V HA 0.051 4.106 4.120 -0.110 0.000 0.296 191 V C 1.025 176.841 176.094 -0.463 0.000 1.035 191 V CA 0.837 62.761 62.300 -0.626 0.000 1.084 191 V CB 0.751 32.177 31.823 -0.663 0.000 0.953 191 V HN 0.854 nan 8.190 nan 0.000 0.483 192 A N 5.556 128.033 122.820 -0.573 0.000 1.942 192 A HA 0.535 4.789 4.320 -0.110 0.000 0.209 192 A C 0.496 177.907 177.584 -0.289 0.000 1.214 192 A CA 0.791 52.471 52.037 -0.595 0.000 0.686 192 A CB 0.210 18.574 19.000 -1.060 0.000 0.871 192 A HN 1.015 nan 8.150 nan 0.000 0.460 193 F N -4.567 115.021 119.950 -0.603 0.000 2.817 193 F HA 0.690 5.150 4.527 -0.113 0.000 0.317 193 F C -1.831 173.605 175.800 -0.607 0.000 1.168 193 F CA -1.945 55.740 58.000 -0.524 0.000 0.911 193 F CB 0.608 39.475 39.000 -0.222 0.000 1.337 193 F HN -0.129 nan 8.300 nan 0.000 0.464 194 F N 2.444 122.159 119.950 -0.391 0.000 2.404 194 F HA 0.471 4.931 4.527 -0.111 0.000 0.354 194 F C 0.450 175.926 175.800 -0.541 0.000 1.122 194 F CA -0.546 57.147 58.000 -0.512 0.000 1.080 194 F CB 1.294 40.096 39.000 -0.330 0.000 1.131 194 F HN 0.393 nan 8.300 nan 0.000 0.471 195 Q N 2.519 122.026 119.800 -0.489 0.000 2.316 195 Q HA 0.545 4.820 4.340 -0.110 0.000 0.215 195 Q C -0.712 175.214 176.000 -0.123 0.000 1.020 195 Q CA -0.431 55.211 55.803 -0.269 0.000 0.970 195 Q CB 1.603 30.156 28.738 -0.309 0.000 1.187 195 Q HN 0.625 nan 8.270 nan 0.000 0.546 196 L N 0.560 121.728 121.223 -0.092 0.000 2.365 196 L HA 0.355 4.630 4.340 -0.110 0.000 0.273 196 L C 0.198 177.057 176.870 -0.019 0.000 1.000 196 L CA -0.835 53.977 54.840 -0.046 0.000 0.819 196 L CB 2.002 44.054 42.059 -0.012 0.000 1.284 196 L HN 0.642 nan 8.230 nan 0.000 0.418 197 S N 1.073 116.796 115.700 0.039 0.000 2.572 197 S HA 0.504 4.908 4.470 -0.110 0.000 0.279 197 S C 0.160 174.804 174.600 0.074 0.000 1.341 197 S CA -0.319 57.922 58.200 0.067 0.000 1.043 197 S CB 1.325 64.589 63.200 0.106 0.000 0.887 197 S HN 0.733 nan 8.310 nan 0.000 0.516 198 G N -0.389 108.464 108.800 0.089 0.000 2.417 198 G HA2 0.592 4.487 3.960 -0.110 0.000 0.334 198 G HA3 0.592 4.487 3.960 -0.110 0.000 0.334 198 G C 0.915 175.890 174.900 0.125 0.000 1.150 198 G CA -0.383 44.792 45.100 0.126 0.000 0.923 198 G HN 1.868 nan 8.290 nan 0.000 0.485 199 G N 0.067 108.940 108.800 0.121 0.000 2.550 199 G HA2 -0.244 3.651 3.960 -0.110 0.000 0.233 199 G HA3 -0.244 3.651 3.960 -0.110 0.000 0.233 199 G C 1.289 176.242 174.900 0.087 0.000 1.170 199 G CA 1.168 46.331 45.100 0.106 0.000 0.693 199 G HN 2.220 nan 8.290 nan 0.000 0.512 200 S N 0.916 116.663 115.700 0.078 0.000 2.546 200 S HA 0.190 4.594 4.470 -0.110 0.000 0.298 200 S C 1.939 176.556 174.600 0.029 0.000 1.277 200 S CA 1.982 60.204 58.200 0.037 0.000 1.033 200 S CB 0.463 63.650 63.200 -0.021 0.000 0.760 200 S HN 1.596 nan 8.310 nan 0.000 0.488 201 T N 2.953 117.513 114.554 0.011 0.000 2.852 201 T HA 0.257 4.541 4.350 -0.110 0.000 0.256 201 T C 1.505 176.216 174.700 0.020 0.000 1.038 201 T CA 0.564 62.676 62.100 0.019 0.000 1.141 201 T CB -1.055 67.826 68.868 0.021 0.000 0.869 201 T HN 0.874 nan 8.240 nan 0.000 0.439 202 G N 2.060 110.860 108.800 0.000 0.000 2.735 202 G HA2 0.417 4.311 3.960 -0.110 0.000 0.192 202 G HA3 0.417 4.311 3.960 -0.110 0.000 0.192 202 G C 0.214 175.126 174.900 0.019 0.000 1.547 202 G CA -0.008 45.107 45.100 0.025 0.000 1.080 202 G HN 0.606 nan 8.290 nan 0.000 0.569 203 T N -0.069 114.460 114.554 -0.042 0.000 2.926 203 T HA 0.394 4.678 4.350 -0.110 0.000 0.307 203 T C -2.488 172.181 174.700 -0.051 0.000 1.059 203 T CA -0.986 61.030 62.100 -0.139 0.000 1.122 203 T CB 0.960 69.589 68.868 -0.399 0.000 0.972 203 T HN 0.181 nan 8.240 nan 0.000 0.545 204 P HA 0.079 nan 4.420 nan 0.000 0.264 204 P C -0.013 177.329 177.300 0.070 0.000 1.183 204 P CA -0.045 63.112 63.100 0.095 0.000 0.763 204 P CB 0.327 32.157 31.700 0.216 0.000 0.807 205 K N 3.072 123.438 120.400 -0.056 0.000 2.154 205 K HA 0.311 4.565 4.320 -0.110 0.000 0.264 205 K C 0.137 176.759 176.600 0.036 0.000 1.008 205 K CA -0.491 55.728 56.287 -0.114 0.000 0.937 205 K CB 0.619 32.799 32.500 -0.534 0.000 1.002 205 K HN 0.432 nan 8.250 nan 0.000 0.469 206 L N 3.193 124.464 121.223 0.080 0.000 2.292 206 L HA 0.421 4.695 4.340 -0.110 0.000 0.284 206 L C 0.228 177.278 176.870 0.300 0.000 1.065 206 L CA -0.580 54.282 54.840 0.036 0.000 0.806 206 L CB 0.227 42.090 42.059 -0.326 0.000 1.175 206 L HN 0.402 nan 8.230 nan 0.000 0.431 207 I N 4.802 125.492 120.570 0.199 0.000 2.359 207 I HA 0.287 4.391 4.170 -0.110 0.000 0.284 207 I C -2.237 173.920 176.117 0.066 0.000 1.018 207 I CA -1.982 59.391 61.300 0.122 0.000 1.173 207 I CB 1.651 39.527 38.000 -0.207 0.000 1.326 207 I HN 0.292 nan 8.210 nan 0.000 0.462 208 P HA 0.155 nan 4.420 nan 0.000 0.267 208 P C -0.868 176.268 177.300 -0.274 0.000 1.205 208 P CA -0.249 62.764 63.100 -0.144 0.000 0.765 208 P CB 0.522 32.224 31.700 0.004 0.000 0.828 209 R N 1.519 121.687 120.500 -0.553 0.000 2.534 209 R HA 0.450 4.724 4.340 -0.110 0.000 0.301 209 R C 0.266 176.309 176.300 -0.428 0.000 0.961 209 R CA -0.505 55.334 56.100 -0.437 0.000 0.871 209 R CB 1.180 31.030 30.300 -0.751 0.000 1.170 209 R HN 0.446 nan 8.270 nan 0.000 0.446 210 T N -1.405 113.005 114.554 -0.240 0.000 2.874 210 T HA 0.228 4.513 4.350 -0.110 0.000 0.281 210 T C 1.337 175.919 174.700 -0.196 0.000 0.994 210 T CA -0.464 61.459 62.100 -0.295 0.000 1.015 210 T CB 0.916 69.630 68.868 -0.257 0.000 1.028 210 T HN 0.503 nan 8.240 nan 0.000 0.523 211 H N 1.162 120.155 119.070 -0.129 0.000 2.321 211 H HA -0.097 4.394 4.556 -0.109 0.000 0.300 211 H C 2.107 177.382 175.328 -0.088 0.000 1.087 211 H CA 1.690 57.706 56.048 -0.052 0.000 1.319 211 H CB -0.215 29.510 29.762 -0.061 0.000 1.379 211 H HN 0.561 nan 8.280 nan 0.000 0.501 212 N N 1.133 119.741 118.700 -0.154 0.000 2.036 212 N HA -0.157 4.517 4.740 -0.110 0.000 0.195 212 N C 1.764 177.056 175.510 -0.365 0.000 1.037 212 N CA 1.881 54.682 53.050 -0.415 0.000 0.855 212 N CB -0.572 37.260 38.487 -1.091 0.000 1.033 212 N HN 0.625 nan 8.380 nan 0.000 0.423 213 D N -1.035 119.130 120.400 -0.392 0.000 2.123 213 D HA -0.161 4.413 4.640 -0.110 0.000 0.200 213 D C 1.990 178.445 176.300 0.257 0.000 0.976 213 D CA 0.918 54.931 54.000 0.022 0.000 0.831 213 D CB -0.656 40.254 40.800 0.183 0.000 0.974 213 D HN 0.245 nan 8.370 nan 0.000 0.469 214 Y N 0.750 121.092 120.300 0.069 0.000 2.163 214 Y HA -0.074 4.411 4.550 -0.108 0.000 0.288 214 Y C 1.928 177.866 175.900 0.063 0.000 1.136 214 Y CA 1.677 59.839 58.100 0.104 0.000 1.147 214 Y CB -0.571 37.998 38.460 0.182 0.000 0.987 214 Y HN -0.019 nan 8.280 nan 0.000 0.509 215 D N -1.310 119.191 120.400 0.168 0.000 2.123 215 D HA -0.275 4.300 4.640 -0.110 0.000 0.196 215 D C 2.071 178.375 176.300 0.008 0.000 0.992 215 D CA 1.469 55.514 54.000 0.074 0.000 0.833 215 D CB -0.506 40.364 40.800 0.116 0.000 0.954 215 D HN 0.387 nan 8.370 nan 0.000 0.455 216 Y N 1.302 121.584 120.300 -0.030 0.000 2.097 216 Y HA -0.261 4.226 4.550 -0.104 0.000 0.282 216 Y C 2.550 178.338 175.900 -0.187 0.000 1.152 216 Y CA 2.510 60.590 58.100 -0.034 0.000 1.136 216 Y CB -1.077 37.453 38.460 0.116 0.000 0.975 216 Y HN 0.101 nan 8.280 nan 0.000 0.498 217 S N -0.938 114.432 115.700 -0.551 0.000 2.399 217 S HA -0.169 4.235 4.470 -0.110 0.000 0.231 217 S C 2.057 176.297 174.600 -0.601 0.000 1.022 217 S CA 1.461 59.136 58.200 -0.875 0.000 0.983 217 S CB -1.240 61.434 63.200 -0.877 0.000 0.803 217 S HN 0.256 nan 8.310 nan 0.000 0.480 218 V N 2.506 122.150 119.914 -0.450 0.000 2.270 218 V HA -0.140 3.915 4.120 -0.110 0.000 0.245 218 V C 3.003 178.884 176.094 -0.356 0.000 1.043 218 V CA 2.092 64.193 62.300 -0.332 0.000 1.014 218 V CB -0.749 30.937 31.823 -0.228 0.000 0.645 218 V HN 0.478 nan 8.190 nan 0.000 0.447 219 R N 0.133 120.365 120.500 -0.447 0.000 2.073 219 R HA -0.134 4.140 4.340 -0.110 0.000 0.234 219 R C 2.413 178.543 176.300 -0.283 0.000 1.134 219 R CA 1.598 57.375 56.100 -0.537 0.000 0.952 219 R CB -0.651 29.414 30.300 -0.392 0.000 0.850 219 R HN 0.533 nan 8.270 nan 0.000 0.433 220 A N 0.595 123.196 122.820 -0.366 0.000 1.930 220 A HA -0.102 4.152 4.320 -0.110 0.000 0.217 220 A C 2.233 179.634 177.584 -0.306 0.000 1.175 220 A CA 1.477 53.315 52.037 -0.333 0.000 0.627 220 A CB -0.336 18.309 19.000 -0.591 0.000 0.815 220 A HN 0.216 nan 8.150 nan 0.000 0.443 221 S N 0.070 115.559 115.700 -0.352 0.000 2.368 221 S HA -0.072 4.332 4.470 -0.110 0.000 0.225 221 S C 2.274 176.696 174.600 -0.296 0.000 1.030 221 S CA 1.180 59.164 58.200 -0.359 0.000 0.999 221 S CB -0.441 62.633 63.200 -0.210 0.000 0.844 221 S HN 0.792 nan 8.310 nan 0.000 0.459 222 A N 1.104 123.823 122.820 -0.167 0.000 1.972 222 A HA -0.132 4.122 4.320 -0.110 0.000 0.219 222 A C 2.040 179.586 177.584 -0.064 0.000 1.169 222 A CA 1.826 53.828 52.037 -0.058 0.000 0.635 222 A CB -0.491 18.578 19.000 0.115 0.000 0.810 222 A HN 0.463 nan 8.150 nan 0.000 0.446 223 E N 0.024 120.180 120.200 -0.073 0.000 2.076 223 E HA -0.035 4.249 4.350 -0.110 0.000 0.190 223 E C 1.714 178.253 176.600 -0.101 0.000 0.979 223 E CA 0.937 57.305 56.400 -0.054 0.000 0.807 223 E CB -0.312 29.375 29.700 -0.022 0.000 0.761 223 E HN 0.609 nan 8.360 nan 0.000 0.454 224 I N -0.086 120.375 120.570 -0.180 0.000 2.264 224 I HA -0.312 3.792 4.170 -0.110 0.000 0.248 224 I C 1.539 177.523 176.117 -0.221 0.000 1.111 224 I CA 0.820 61.986 61.300 -0.223 0.000 1.382 224 I CB -0.076 37.699 38.000 -0.376 0.000 1.060 224 I HN 0.267 nan 8.210 nan 0.000 0.418 225 C N 0.914 120.066 119.300 -0.246 0.000 2.697 225 C HA 0.347 4.742 4.460 -0.110 0.000 0.267 225 C C 1.699 176.636 174.990 -0.089 0.000 1.278 225 C CA 0.145 59.060 59.018 -0.171 0.000 1.708 225 C CB -1.148 26.483 27.740 -0.182 0.000 1.860 225 C HN 0.762 nan 8.230 nan 0.000 0.589 226 G N 1.524 110.278 108.800 -0.075 0.000 2.221 226 G HA2 -0.239 3.655 3.960 -0.110 0.000 0.265 226 G HA3 -0.239 3.655 3.960 -0.110 0.000 0.265 226 G C -0.035 174.845 174.900 -0.035 0.000 1.041 226 G CA -0.138 44.936 45.100 -0.044 0.000 0.807 226 G HN 0.591 nan 8.290 nan 0.000 0.502 227 L N 0.011 121.213 121.223 -0.035 0.000 2.439 227 L HA 0.466 4.740 4.340 -0.110 0.000 0.269 227 L C 0.729 177.581 176.870 -0.030 0.000 1.179 227 L CA 0.033 54.858 54.840 -0.025 0.000 0.828 227 L CB 0.562 42.614 42.059 -0.013 0.000 1.106 227 L HN 0.643 nan 8.230 nan 0.000 0.467 228 N N -1.566 117.112 118.700 -0.037 0.000 3.344 228 N HA 0.152 4.827 4.740 -0.110 0.000 0.296 228 N C 0.153 175.620 175.510 -0.072 0.000 1.571 228 N CA -0.283 52.734 53.050 -0.055 0.000 0.844 228 N CB 0.577 39.036 38.487 -0.046 0.000 1.718 228 N HN 0.364 nan 8.380 nan 0.000 0.589 229 S N -1.375 114.264 115.700 -0.102 0.000 2.507 229 S HA -0.074 4.331 4.470 -0.110 0.000 0.235 229 S C 0.501 175.050 174.600 -0.084 0.000 0.988 229 S CA 0.866 58.982 58.200 -0.140 0.000 0.944 229 S CB -0.985 62.099 63.200 -0.193 0.000 0.762 229 S HN 0.617 nan 8.310 nan 0.000 0.526 230 N N 0.719 119.387 118.700 -0.054 0.000 2.336 230 N HA 0.077 4.751 4.740 -0.110 0.000 0.189 230 N C -0.601 174.898 175.510 -0.019 0.000 1.113 230 N CA 0.050 53.081 53.050 -0.031 0.000 0.858 230 N CB 0.244 38.718 38.487 -0.023 0.000 0.970 230 N HN 0.257 nan 8.380 nan 0.000 0.471 231 T N 1.567 116.108 114.554 -0.022 0.000 2.853 231 T HA 0.163 4.447 4.350 -0.110 0.000 0.298 231 T C 0.236 174.932 174.700 -0.007 0.000 0.978 231 T CA 0.329 62.422 62.100 -0.012 0.000 1.152 231 T CB 0.674 69.534 68.868 -0.014 0.000 0.914 231 T HN 0.082 nan 8.240 nan 0.000 0.539 232 R N 2.547 123.048 120.500 0.001 0.000 2.422 232 R HA 0.411 4.685 4.340 -0.110 0.000 0.307 232 R C -1.177 175.128 176.300 0.008 0.000 1.004 232 R CA -0.891 55.211 56.100 0.003 0.000 0.882 232 R CB 1.260 31.571 30.300 0.018 0.000 1.164 232 R HN 0.367 nan 8.270 nan 0.000 0.489 233 L N 4.233 125.453 121.223 -0.007 0.000 2.296 233 L HA 0.395 4.669 4.340 -0.110 0.000 0.286 233 L C -1.007 175.863 176.870 -0.001 0.000 1.023 233 L CA -0.788 54.048 54.840 -0.007 0.000 0.812 233 L CB 1.250 43.293 42.059 -0.027 0.000 1.223 233 L HN 0.468 nan 8.230 nan 0.000 0.421 234 L N 5.848 127.087 121.223 0.027 0.000 2.360 234 L HA 0.285 4.559 4.340 -0.110 0.000 0.276 234 L C -0.550 176.323 176.870 0.005 0.000 1.121 234 L CA 0.453 55.322 54.840 0.049 0.000 0.845 234 L CB 0.413 42.552 42.059 0.133 0.000 1.143 234 L HN 0.802 nan 8.230 nan 0.000 0.452 235 C N 5.828 125.132 119.300 0.007 0.000 2.185 235 C HA 0.566 4.960 4.460 -0.110 0.000 0.357 235 C C 1.378 176.359 174.990 -0.016 0.000 1.053 235 C CA -0.085 58.924 59.018 -0.016 0.000 1.552 235 C CB -0.958 26.800 27.740 0.031 0.000 1.679 235 C HN 0.986 nan 8.230 nan 0.000 0.453 236 A N 2.051 124.857 122.820 -0.023 0.000 2.140 236 A HA 0.333 4.587 4.320 -0.110 0.000 0.209 236 A C 0.786 178.338 177.584 -0.052 0.000 1.181 236 A CA 0.320 52.358 52.037 0.002 0.000 0.824 236 A CB 0.042 19.100 19.000 0.096 0.000 0.879 236 A HN 0.699 nan 8.150 nan 0.000 0.480 237 L N 0.483 121.638 121.223 -0.113 0.000 2.472 237 L HA 0.241 4.515 4.340 -0.110 0.000 0.260 237 L C -2.337 174.460 176.870 -0.122 0.000 1.209 237 L CA -2.013 52.746 54.840 -0.135 0.000 0.817 237 L CB 0.091 42.023 42.059 -0.211 0.000 1.106 237 L HN -0.001 nan 8.230 nan 0.000 0.479 238 P HA -0.016 nan 4.420 nan 0.000 0.263 238 P C 0.018 177.204 177.300 -0.191 0.000 1.195 238 P CA 0.124 63.146 63.100 -0.129 0.000 0.762 238 P CB 0.898 32.558 31.700 -0.067 0.000 0.799 239 A N 6.927 129.520 122.820 -0.378 0.000 1.927 239 A HA -0.169 4.085 4.320 -0.110 0.000 0.220 239 A C -0.484 176.752 177.584 -0.581 0.000 1.185 239 A CA 1.993 53.674 52.037 -0.594 0.000 0.639 239 A CB -2.325 15.961 19.000 -1.190 0.000 0.820 239 A HN 0.469 nan 8.150 nan 0.000 0.451 240 P HA -0.040 nan 4.420 nan 0.000 0.229 240 P C 0.399 177.702 177.300 0.004 0.000 1.160 240 P CA 0.706 63.709 63.100 -0.161 0.000 0.777 240 P CB -0.190 31.474 31.700 -0.059 0.000 0.814 241 H N -0.363 118.677 119.070 -0.050 0.000 2.848 241 H HA 0.065 4.557 4.556 -0.107 0.000 0.341 241 H C 1.700 177.096 175.328 0.113 0.000 1.060 241 H CA 0.160 56.233 56.048 0.042 0.000 1.444 241 H CB 0.297 30.085 29.762 0.044 0.000 1.446 241 H HN -0.232 nan 8.280 nan 0.000 0.583 242 N N 3.171 121.827 118.700 -0.073 0.000 2.096 242 N HA -0.250 4.424 4.740 -0.110 0.000 0.195 242 N C 1.503 177.217 175.510 0.339 0.000 1.017 242 N CA 1.661 54.809 53.050 0.164 0.000 0.870 242 N CB -0.278 38.232 38.487 0.037 0.000 1.024 242 N HN 0.593 nan 8.380 nan 0.000 0.434 243 F N 0.530 120.694 119.950 0.356 0.000 2.069 243 F HA -0.087 4.372 4.527 -0.115 0.000 0.298 243 F C 2.147 178.013 175.800 0.109 0.000 1.113 243 F CA 1.338 59.449 58.000 0.186 0.000 1.214 243 F CB -0.870 38.203 39.000 0.122 0.000 0.978 243 F HN 0.131 nan 8.300 nan 0.000 0.474 244 M N -0.787 118.881 119.600 0.113 0.000 2.492 244 M HA 0.016 4.430 4.480 -0.110 0.000 0.262 244 M C 1.575 177.896 176.300 0.034 0.000 1.090 244 M CA 1.014 56.266 55.300 -0.080 0.000 1.110 244 M CB -0.452 32.092 32.600 -0.094 0.000 1.407 244 M HN 0.220 nan 8.290 nan 0.000 0.470 245 L N -1.323 119.974 121.223 0.123 0.000 2.253 245 L HA 0.183 4.457 4.340 -0.110 0.000 0.205 245 L C 1.743 178.690 176.870 0.128 0.000 1.078 245 L CA 1.628 56.560 54.840 0.154 0.000 0.805 245 L CB -0.102 42.063 42.059 0.176 0.000 0.963 245 L HN 0.439 nan 8.230 nan 0.000 0.459 246 S N -3.952 111.804 115.700 0.093 0.000 2.817 246 S HA 0.258 4.663 4.470 -0.110 0.000 0.262 246 S C 0.504 175.089 174.600 -0.024 0.000 1.051 246 S CA -0.006 58.157 58.200 -0.062 0.000 1.185 246 S CB 0.011 62.979 63.200 -0.387 0.000 1.152 246 S HN 0.123 nan 8.310 nan 0.000 0.653 247 S N 3.680 119.457 115.700 0.129 0.000 2.256 247 S HA 0.390 4.794 4.470 -0.110 0.000 0.210 247 S C -2.194 172.635 174.600 0.383 0.000 1.329 247 S CA -0.869 57.499 58.200 0.280 0.000 1.267 247 S CB 1.165 64.543 63.200 0.297 0.000 1.086 247 S HN 0.415 nan 8.310 nan 0.000 0.468 248 P HA 0.148 nan 4.420 nan 0.000 0.230 248 P C 1.073 178.388 177.300 0.025 0.000 1.168 248 P CA 0.726 63.848 63.100 0.037 0.000 0.793 248 P CB -0.070 31.610 31.700 -0.033 0.000 0.851 249 G N 0.475 109.288 108.800 0.023 0.000 2.692 249 G HA2 -0.227 3.667 3.960 -0.110 0.000 0.248 249 G HA3 -0.227 3.667 3.960 -0.110 0.000 0.248 249 G C 1.114 176.013 174.900 -0.001 0.000 1.340 249 G CA 0.137 45.238 45.100 0.002 0.000 0.896 249 G HN 0.345 nan 8.290 nan 0.000 0.570 250 A N -0.998 121.824 122.820 0.004 0.000 1.902 250 A HA 0.103 4.357 4.320 -0.110 0.000 0.217 250 A C 2.718 180.302 177.584 0.001 0.000 1.181 250 A CA 2.362 54.357 52.037 -0.070 0.000 0.623 250 A CB -0.391 18.488 19.000 -0.201 0.000 0.818 250 A HN 1.043 nan 8.150 nan 0.000 0.443 251 L N -0.865 120.414 121.223 0.093 0.000 2.056 251 L HA -0.112 4.162 4.340 -0.110 0.000 0.207 251 L C 2.850 179.808 176.870 0.147 0.000 1.078 251 L CA 1.087 56.030 54.840 0.171 0.000 0.749 251 L CB -0.945 41.231 42.059 0.194 0.000 0.901 251 L HN 0.493 nan 8.230 nan 0.000 0.433 252 G N -0.202 108.643 108.800 0.076 0.000 2.418 252 G HA2 -0.188 3.706 3.960 -0.110 0.000 0.217 252 G HA3 -0.188 3.706 3.960 -0.110 0.000 0.217 252 G C 1.595 176.563 174.900 0.113 0.000 1.158 252 G CA 0.920 46.066 45.100 0.077 0.000 0.771 252 G HN 0.187 nan 8.290 nan 0.000 0.545 253 V N 1.002 120.955 119.914 0.065 0.000 2.343 253 V HA -0.122 3.932 4.120 -0.110 0.000 0.247 253 V C 2.909 179.066 176.094 0.106 0.000 1.051 253 V CA 1.448 63.778 62.300 0.051 0.000 1.036 253 V CB -0.463 31.362 31.823 0.003 0.000 0.654 253 V HN 0.338 nan 8.190 nan 0.000 0.451 254 L N -0.392 120.916 121.223 0.141 0.000 2.093 254 L HA -0.199 4.076 4.340 -0.110 0.000 0.208 254 L C 2.621 179.667 176.870 0.292 0.000 1.085 254 L CA 1.989 56.985 54.840 0.261 0.000 0.755 254 L CB -0.875 41.305 42.059 0.202 0.000 0.904 254 L HN 0.463 nan 8.230 nan 0.000 0.435 255 H N 0.478 119.635 119.070 0.145 0.000 2.387 255 H HA -0.137 4.353 4.556 -0.111 0.000 0.299 255 H C 1.915 177.285 175.328 0.070 0.000 1.099 255 H CA 1.569 57.678 56.048 0.103 0.000 1.315 255 H CB 0.154 29.957 29.762 0.068 0.000 1.380 255 H HN 0.276 nan 8.280 nan 0.000 0.513 256 A N -0.915 121.870 122.820 -0.058 0.000 2.275 256 A HA 0.367 4.621 4.320 -0.110 0.000 0.212 256 A C 1.933 179.439 177.584 -0.130 0.000 1.201 256 A CA 0.671 52.625 52.037 -0.139 0.000 0.843 256 A CB -0.674 18.303 19.000 -0.039 0.000 0.873 256 A HN 0.832 nan 8.150 nan 0.000 0.492 257 G N -1.675 107.067 108.800 -0.097 0.000 2.143 257 G HA2 -0.087 3.807 3.960 -0.110 0.000 0.249 257 G HA3 -0.087 3.807 3.960 -0.110 0.000 0.249 257 G C 0.793 175.574 174.900 -0.198 0.000 0.981 257 G CA 0.504 45.380 45.100 -0.373 0.000 0.665 257 G HN 1.272 nan 8.290 nan 0.000 0.528 258 G N -1.470 107.331 108.800 0.001 0.000 2.494 258 G HA2 0.481 4.376 3.960 -0.110 0.000 0.270 258 G HA3 0.481 4.376 3.960 -0.110 0.000 0.270 258 G C 0.207 175.150 174.900 0.073 0.000 1.423 258 G CA 0.272 45.382 45.100 0.015 0.000 1.055 258 G HN 1.249 nan 8.290 nan 0.000 0.536 259 C N -0.955 118.350 119.300 0.008 0.000 2.547 259 C HA 0.672 5.066 4.460 -0.110 0.000 0.313 259 C C -0.292 174.661 174.990 -0.062 0.000 1.191 259 C CA -0.568 58.430 59.018 -0.034 0.000 1.474 259 C CB 0.742 28.465 27.740 -0.029 0.000 2.081 259 C HN 0.460 nan 8.230 nan 0.000 0.476 260 V N 5.892 125.740 119.914 -0.110 0.000 2.439 260 V HA 0.493 4.547 4.120 -0.110 0.000 0.282 260 V C -0.203 175.838 176.094 -0.088 0.000 1.039 260 V CA -0.242 61.991 62.300 -0.112 0.000 0.913 260 V CB 1.699 33.394 31.823 -0.214 0.000 0.983 260 V HN 0.706 nan 8.190 nan 0.000 0.460 261 V N 6.019 125.901 119.914 -0.055 0.000 2.350 261 V HA 0.417 4.471 4.120 -0.110 0.000 0.285 261 V C 0.088 176.177 176.094 -0.010 0.000 1.014 261 V CA -0.743 61.521 62.300 -0.060 0.000 0.831 261 V CB 1.483 33.281 31.823 -0.042 0.000 1.000 261 V HN 0.728 nan 8.190 nan 0.000 0.433 262 M N 3.945 123.543 119.600 -0.005 0.000 2.233 262 M HA 0.642 5.057 4.480 -0.110 0.000 0.350 262 M C 0.171 176.486 176.300 0.025 0.000 1.176 262 M CA 0.170 55.486 55.300 0.026 0.000 1.150 262 M CB 0.797 33.419 32.600 0.036 0.000 1.530 262 M HN 0.733 nan 8.290 nan 0.000 0.459 263 A N 4.540 127.374 122.820 0.023 0.000 2.435 263 A HA 0.767 5.021 4.320 -0.110 0.000 0.304 263 A C -2.156 175.424 177.584 -0.007 0.000 1.064 263 A CA -1.243 50.809 52.037 0.026 0.000 0.727 263 A CB 1.327 20.366 19.000 0.064 0.000 1.284 263 A HN 0.553 nan 8.150 nan 0.000 0.415 264 P HA -0.048 nan 4.420 nan 0.000 0.217 264 P C -0.029 177.249 177.300 -0.037 0.000 1.150 264 P CA 1.872 64.945 63.100 -0.046 0.000 0.832 264 P CB 0.096 31.774 31.700 -0.038 0.000 0.787 265 N N -5.002 113.696 118.700 -0.004 0.000 3.179 265 N HA 0.209 4.883 4.740 -0.110 0.000 0.250 265 N C -2.982 172.563 175.510 0.059 0.000 1.507 265 N CA -1.579 51.477 53.050 0.010 0.000 0.883 265 N CB -0.462 38.031 38.487 0.008 0.000 1.435 265 N HN -0.343 nan 8.380 nan 0.000 0.532 266 P HA 0.084 nan 4.420 nan 0.000 0.257 266 P C -0.543 176.918 177.300 0.268 0.000 1.325 266 P CA 0.128 63.347 63.100 0.199 0.000 0.850 266 P CB 0.075 31.826 31.700 0.085 0.000 1.324 267 E N 2.453 122.716 120.200 0.106 0.000 2.558 267 E HA -0.076 4.208 4.350 -0.110 0.000 0.255 267 E C -1.216 175.328 176.600 -0.093 0.000 0.968 267 E CA -1.013 55.397 56.400 0.016 0.000 0.939 267 E CB 0.687 30.363 29.700 -0.040 0.000 0.921 267 E HN 0.128 nan 8.360 nan 0.000 0.477 268 P HA -0.158 nan 4.420 nan 0.000 0.215 268 P C 1.704 178.303 177.300 -1.168 0.000 1.157 268 P CA 1.028 63.584 63.100 -0.906 0.000 0.863 268 P CB 0.142 31.271 31.700 -0.952 0.000 0.787 269 L N -0.347 120.410 121.223 -0.777 0.000 2.017 269 L HA -0.165 4.109 4.340 -0.110 0.000 0.208 269 L C 2.753 179.395 176.870 -0.380 0.000 1.073 269 L CA 1.689 56.133 54.840 -0.660 0.000 0.745 269 L CB -1.155 40.623 42.059 -0.468 0.000 0.894 269 L HN 0.102 nan 8.230 nan 0.000 0.432 270 N N -0.161 118.387 118.700 -0.254 0.000 2.058 270 N HA -0.208 4.466 4.740 -0.110 0.000 0.191 270 N C 2.029 177.489 175.510 -0.084 0.000 1.037 270 N CA 1.946 54.918 53.050 -0.131 0.000 0.848 270 N CB 0.021 38.461 38.487 -0.079 0.000 1.021 270 N HN 0.351 nan 8.380 nan 0.000 0.422 271 C N 0.617 119.865 119.300 -0.087 0.000 2.393 271 C HA -0.149 4.245 4.460 -0.110 0.000 0.276 271 C C 2.516 177.514 174.990 0.013 0.000 1.215 271 C CA 0.425 59.443 59.018 -0.001 0.000 1.743 271 C CB -1.755 26.023 27.740 0.064 0.000 2.044 271 C HN 0.454 nan 8.230 nan 0.000 0.464 272 F N 1.190 120.907 119.950 -0.389 0.000 2.120 272 F HA -0.177 4.280 4.527 -0.116 0.000 0.300 272 F C 2.826 178.499 175.800 -0.212 0.000 1.095 272 F CA 1.855 59.635 58.000 -0.368 0.000 1.249 272 F CB -1.510 37.239 39.000 -0.419 0.000 0.995 272 F HN 0.242 nan 8.300 nan 0.000 0.480 273 S N -0.019 115.696 115.700 0.025 0.000 2.383 273 S HA -0.131 4.273 4.470 -0.110 0.000 0.227 273 S C 2.174 176.763 174.600 -0.018 0.000 1.026 273 S CA 1.083 59.275 58.200 -0.015 0.000 0.981 273 S CB -0.412 62.765 63.200 -0.037 0.000 0.818 273 S HN 0.307 nan 8.310 nan 0.000 0.472 274 I N 1.036 121.615 120.570 0.015 0.000 2.252 274 I HA -0.117 3.987 4.170 -0.110 0.000 0.245 274 I C 2.172 178.334 176.117 0.075 0.000 1.102 274 I CA 1.076 62.420 61.300 0.073 0.000 1.385 274 I CB -0.312 37.756 38.000 0.113 0.000 1.064 274 I HN 0.316 nan 8.210 nan 0.000 0.414 275 I N 0.331 120.924 120.570 0.039 0.000 2.194 275 I HA -0.376 3.728 4.170 -0.110 0.000 0.246 275 I C 2.685 178.794 176.117 -0.013 0.000 1.093 275 I CA 1.629 62.940 61.300 0.018 0.000 1.355 275 I CB -0.393 37.578 38.000 -0.048 0.000 1.046 275 I HN 0.382 nan 8.210 nan 0.000 0.413 276 Q N 0.982 120.754 119.800 -0.046 0.000 2.046 276 Q HA -0.245 4.029 4.340 -0.110 0.000 0.200 276 Q C 2.434 178.387 176.000 -0.079 0.000 0.975 276 Q CA 1.466 57.235 55.803 -0.057 0.000 0.836 276 Q CB -0.055 28.652 28.738 -0.052 0.000 0.896 276 Q HN 0.333 nan 8.270 nan 0.000 0.428 277 R N -0.907 119.509 120.500 -0.140 0.000 2.081 277 R HA -0.151 4.123 4.340 -0.110 0.000 0.235 277 R C 1.175 177.267 176.300 -0.348 0.000 1.131 277 R CA 1.637 57.561 56.100 -0.294 0.000 0.960 277 R CB 0.001 30.024 30.300 -0.462 0.000 0.856 277 R HN 0.439 nan 8.270 nan 0.000 0.436 278 H N -0.063 119.007 119.070 -0.001 0.000 2.594 278 H HA 0.159 4.649 4.556 -0.111 0.000 0.279 278 H C -0.014 175.314 175.328 0.000 0.000 1.042 278 H CA -0.017 56.032 56.048 0.002 0.000 1.177 278 H CB 0.880 30.646 29.762 0.006 0.000 1.524 278 H HN 0.202 nan 8.280 nan 0.000 0.537 279 Q N 0.250 120.090 119.800 0.066 0.000 2.463 279 Q HA -0.133 4.141 4.340 -0.110 0.000 0.299 279 Q C -0.147 175.882 176.000 0.049 0.000 1.353 279 Q CA 0.198 56.025 55.803 0.038 0.000 0.828 279 Q CB -2.370 26.384 28.738 0.027 0.000 1.157 279 Q HN 0.178 nan 8.270 nan 0.000 0.436 280 V N 2.067 122.017 119.914 0.060 0.000 2.599 280 V HA -0.060 3.994 4.120 -0.110 0.000 0.300 280 V C 1.464 177.584 176.094 0.043 0.000 1.034 280 V CA 1.145 63.480 62.300 0.058 0.000 1.115 280 V CB 0.787 32.657 31.823 0.078 0.000 0.934 280 V HN 0.595 nan 8.190 nan 0.000 0.485 281 N N 3.305 122.028 118.700 0.038 0.000 2.171 281 N HA 0.238 4.912 4.740 -0.110 0.000 0.212 281 N C -0.297 175.236 175.510 0.039 0.000 1.184 281 N CA -0.096 52.974 53.050 0.033 0.000 0.888 281 N CB 0.637 39.137 38.487 0.020 0.000 1.038 281 N HN 0.613 nan 8.380 nan 0.000 0.517 282 M N 0.380 120.006 119.600 0.044 0.000 2.421 282 M HA 0.701 5.115 4.480 -0.110 0.000 0.287 282 M C -2.140 174.189 176.300 0.048 0.000 1.183 282 M CA -0.625 54.699 55.300 0.039 0.000 0.916 282 M CB 2.374 34.983 32.600 0.015 0.000 1.701 282 M HN 0.095 nan 8.290 nan 0.000 0.470 283 A N 1.920 124.764 122.820 0.040 0.000 2.566 283 A HA 0.937 5.191 4.320 -0.110 0.000 0.292 283 A C -1.515 176.007 177.584 -0.103 0.000 1.112 283 A CA -0.614 51.427 52.037 0.007 0.000 0.707 283 A CB 2.100 21.182 19.000 0.137 0.000 1.302 283 A HN 0.693 nan 8.150 nan 0.000 0.409 284 S N -0.052 115.516 115.700 -0.219 0.000 2.614 284 S HA 0.757 5.161 4.470 -0.110 0.000 0.288 284 S C -0.933 173.422 174.600 -0.408 0.000 1.137 284 S CA -0.368 57.609 58.200 -0.371 0.000 0.992 284 S CB 0.901 63.680 63.200 -0.701 0.000 1.026 284 S HN 0.609 nan 8.310 nan 0.000 0.486 285 L N 1.817 122.871 121.223 -0.282 0.000 2.403 285 L HA 0.735 5.009 4.340 -0.110 0.000 0.253 285 L C -0.509 176.317 176.870 -0.074 0.000 1.045 285 L CA -1.334 53.342 54.840 -0.272 0.000 0.845 285 L CB 1.835 43.594 42.059 -0.499 0.000 1.447 285 L HN 0.538 nan 8.230 nan 0.000 0.411 286 V N -2.321 117.526 119.914 -0.112 0.000 2.834 286 V HA 0.462 4.516 4.120 -0.110 0.000 0.313 286 V C -2.238 173.766 176.094 -0.150 0.000 1.060 286 V CA -1.492 60.752 62.300 -0.095 0.000 0.989 286 V CB 1.167 32.958 31.823 -0.054 0.000 1.041 286 V HN 0.566 nan 8.190 nan 0.000 0.459 287 P HA -0.151 nan 4.420 nan 0.000 0.216 287 P C 2.018 179.349 177.300 0.052 0.000 1.150 287 P CA 2.329 65.425 63.100 -0.007 0.000 0.843 287 P CB 0.019 31.815 31.700 0.160 0.000 0.787 288 S N -0.625 115.090 115.700 0.024 0.000 2.382 288 S HA -0.140 4.264 4.470 -0.110 0.000 0.228 288 S C 2.073 176.683 174.600 0.017 0.000 1.027 288 S CA 1.279 59.498 58.200 0.033 0.000 0.991 288 S CB -1.390 61.824 63.200 0.023 0.000 0.823 288 S HN 0.129 nan 8.310 nan 0.000 0.469 289 A N 1.356 124.149 122.820 -0.046 0.000 1.930 289 A HA 0.208 4.462 4.320 -0.110 0.000 0.215 289 A C 2.374 179.862 177.584 -0.160 0.000 1.176 289 A CA 1.147 53.127 52.037 -0.095 0.000 0.632 289 A CB -0.961 17.924 19.000 -0.192 0.000 0.819 289 A HN 0.425 nan 8.150 nan 0.000 0.445 290 V N 0.464 120.275 119.914 -0.170 0.000 2.332 290 V HA -0.313 3.741 4.120 -0.110 0.000 0.248 290 V C 2.408 178.590 176.094 0.147 0.000 1.055 290 V CA 2.209 64.472 62.300 -0.062 0.000 1.038 290 V CB -0.743 31.101 31.823 0.034 0.000 0.651 290 V HN 0.586 nan 8.190 nan 0.000 0.450 291 I N -0.675 119.980 120.570 0.142 0.000 2.226 291 I HA -0.317 3.787 4.170 -0.110 0.000 0.245 291 I C 2.522 178.745 176.117 0.176 0.000 1.100 291 I CA 1.847 63.241 61.300 0.155 0.000 1.374 291 I CB -0.327 37.743 38.000 0.117 0.000 1.057 291 I HN 0.280 nan 8.210 nan 0.000 0.413 292 M N -1.059 118.648 119.600 0.179 0.000 2.149 292 M HA -0.228 4.186 4.480 -0.110 0.000 0.261 292 M C 2.141 178.628 176.300 0.312 0.000 1.064 292 M CA 1.930 57.351 55.300 0.202 0.000 1.102 292 M CB -0.576 32.137 32.600 0.188 0.000 1.369 292 M HN 0.288 nan 8.290 nan 0.000 0.408 293 W N 0.878 122.238 121.300 0.100 0.000 2.381 293 W HA -0.013 4.604 4.660 -0.071 0.000 0.301 293 W C 2.119 178.802 176.519 0.274 0.000 1.205 293 W CA 0.719 58.208 57.345 0.240 0.000 1.285 293 W CB -1.007 28.633 29.460 0.300 0.000 1.133 293 W HN 0.134 nan 8.180 nan 0.000 0.521 294 L N -0.214 121.256 121.223 0.413 0.000 2.083 294 L HA -0.217 4.058 4.340 -0.110 0.000 0.209 294 L C 2.256 179.257 176.870 0.218 0.000 1.083 294 L CA 1.456 56.463 54.840 0.279 0.000 0.752 294 L CB -0.779 41.405 42.059 0.209 0.000 0.899 294 L HN -0.096 nan 8.230 nan 0.000 0.433 295 E N -0.021 120.294 120.200 0.192 0.000 2.110 295 E HA -0.161 4.123 4.350 -0.110 0.000 0.193 295 E C 1.993 178.688 176.600 0.158 0.000 0.988 295 E CA 0.991 57.476 56.400 0.141 0.000 0.804 295 E CB 0.176 29.939 29.700 0.105 0.000 0.745 295 E HN 0.192 nan 8.360 nan 0.000 0.458 296 K N -0.697 119.821 120.400 0.196 0.000 2.379 296 K HA 0.229 4.483 4.320 -0.110 0.000 0.194 296 K C 1.720 178.598 176.600 0.463 0.000 1.031 296 K CA 0.635 57.077 56.287 0.257 0.000 1.037 296 K CB 0.590 33.092 32.500 0.004 0.000 0.824 296 K HN 0.067 nan 8.250 nan 0.000 0.516 297 A N 1.712 124.775 122.820 0.405 0.000 2.015 297 A HA -0.049 4.205 4.320 -0.110 0.000 0.219 297 A C 2.355 180.049 177.584 0.184 0.000 1.163 297 A CA 1.646 53.875 52.037 0.320 0.000 0.646 297 A CB -0.364 18.776 19.000 0.232 0.000 0.806 297 A HN 0.249 nan 8.150 nan 0.000 0.448 298 A N -0.657 122.250 122.820 0.145 0.000 1.873 298 A HA -0.261 3.993 4.320 -0.110 0.000 0.218 298 A C 2.135 179.719 177.584 0.001 0.000 1.193 298 A CA 1.751 53.825 52.037 0.062 0.000 0.629 298 A CB -0.583 18.448 19.000 0.050 0.000 0.826 298 A HN 0.589 nan 8.150 nan 0.000 0.447 299 Q N -2.403 117.375 119.800 -0.037 0.000 2.311 299 Q HA -0.061 4.213 4.340 -0.110 0.000 0.203 299 Q C 0.084 175.796 176.000 -0.481 0.000 0.954 299 Q CA 0.931 56.547 55.803 -0.313 0.000 0.885 299 Q CB 0.097 28.522 28.738 -0.521 0.000 0.963 299 Q HN 0.883 nan 8.270 nan 0.000 0.471 300 Y N -1.219 119.127 120.300 0.076 0.000 2.698 300 Y HA 0.219 4.703 4.550 -0.111 0.000 0.261 300 Y C 1.231 177.078 175.900 -0.089 0.000 1.104 300 Y CA -0.389 57.744 58.100 0.056 0.000 1.145 300 Y CB 0.548 39.164 38.460 0.260 0.000 1.191 300 Y HN -0.120 nan 8.280 nan 0.000 0.564 301 K N 0.635 121.041 120.400 0.009 0.000 2.074 301 K HA -0.253 4.001 4.320 -0.110 0.000 0.209 301 K C 1.605 178.158 176.600 -0.078 0.000 1.048 301 K CA 2.198 58.454 56.287 -0.052 0.000 0.926 301 K CB -0.007 32.477 32.500 -0.026 0.000 0.713 301 K HN 0.319 nan 8.250 nan 0.000 0.444 302 D N 0.209 120.582 120.400 -0.045 0.000 2.144 302 D HA -0.151 4.423 4.640 -0.110 0.000 0.199 302 D C 1.698 177.960 176.300 -0.063 0.000 0.984 302 D CA 1.211 55.185 54.000 -0.043 0.000 0.834 302 D CB 0.161 40.948 40.800 -0.022 0.000 0.955 302 D HN 0.190 nan 8.370 nan 0.000 0.465 303 Q N -0.541 119.222 119.800 -0.061 0.000 2.297 303 Q HA -0.095 4.180 4.340 -0.110 0.000 0.208 303 Q C 1.678 177.545 176.000 -0.222 0.000 0.981 303 Q CA 1.053 56.797 55.803 -0.098 0.000 0.876 303 Q CB -0.033 28.692 28.738 -0.023 0.000 0.921 303 Q HN 0.637 nan 8.270 nan 0.000 0.446 304 I N -2.469 117.914 120.570 -0.313 0.000 3.936 304 I HA 0.091 4.196 4.170 -0.110 0.000 0.330 304 I C 1.377 177.401 176.117 -0.155 0.000 1.509 304 I CA -0.302 60.806 61.300 -0.320 0.000 1.126 304 I CB 0.261 37.903 38.000 -0.596 0.000 1.115 304 I HN -0.114 nan 8.210 nan 0.000 0.424 305 Q N 1.951 121.688 119.800 -0.105 0.000 2.170 305 Q HA -0.164 4.110 4.340 -0.110 0.000 0.203 305 Q C 2.034 178.016 176.000 -0.030 0.000 0.976 305 Q CA 2.288 58.058 55.803 -0.054 0.000 0.858 305 Q CB -1.014 27.700 28.738 -0.040 0.000 0.907 305 Q HN 0.652 nan 8.270 nan 0.000 0.433 306 S N 0.528 116.209 115.700 -0.032 0.000 2.442 306 S HA -0.067 4.337 4.470 -0.110 0.000 0.236 306 S C 0.821 175.424 174.600 0.006 0.000 1.007 306 S CA 0.106 58.300 58.200 -0.010 0.000 0.965 306 S CB -0.730 62.466 63.200 -0.007 0.000 0.773 306 S HN 0.405 nan 8.310 nan 0.000 0.504 307 L N 1.711 122.940 121.223 0.009 0.000 2.540 307 L HA 0.111 4.385 4.340 -0.110 0.000 0.276 307 L C 1.468 178.363 176.870 0.041 0.000 1.212 307 L CA -0.020 54.845 54.840 0.042 0.000 0.893 307 L CB 0.361 42.464 42.059 0.074 0.000 1.138 307 L HN 0.206 nan 8.230 nan 0.000 0.491 308 K N 3.051 123.476 120.400 0.043 0.000 2.399 308 K HA 0.300 4.554 4.320 -0.110 0.000 0.196 308 K C -0.445 176.182 176.600 0.045 0.000 1.117 308 K CA 0.154 56.463 56.287 0.037 0.000 0.965 308 K CB 0.759 33.274 32.500 0.024 0.000 0.983 308 K HN 0.360 nan 8.250 nan 0.000 0.531 309 L N 0.921 122.174 121.223 0.050 0.000 2.493 309 L HA 0.473 4.747 4.340 -0.110 0.000 0.265 309 L C -2.010 174.895 176.870 0.059 0.000 0.954 309 L CA -0.883 53.987 54.840 0.051 0.000 0.844 309 L CB 1.887 43.966 42.059 0.033 0.000 1.302 309 L HN -0.113 nan 8.230 nan 0.000 0.405 310 L N 3.907 125.169 121.223 0.065 0.000 2.349 310 L HA 0.581 4.855 4.340 -0.110 0.000 0.278 310 L C -0.839 176.056 176.870 0.042 0.000 0.996 310 L CA 0.058 54.924 54.840 0.044 0.000 0.825 310 L CB 1.827 43.921 42.059 0.058 0.000 1.243 310 L HN 0.730 nan 8.230 nan 0.000 0.412 311 Q N 3.742 123.563 119.800 0.036 0.000 2.261 311 Q HA 0.599 4.873 4.340 -0.110 0.000 0.252 311 Q C -1.164 174.883 176.000 0.077 0.000 0.915 311 Q CA -0.674 55.200 55.803 0.117 0.000 0.915 311 Q CB 2.317 31.203 28.738 0.246 0.000 1.204 311 Q HN 0.520 nan 8.270 nan 0.000 0.421 312 V N 1.404 121.323 119.914 0.008 0.000 2.483 312 V HA 0.734 4.788 4.120 -0.110 0.000 0.297 312 V C 0.030 176.005 176.094 -0.197 0.000 1.027 312 V CA -0.702 61.470 62.300 -0.213 0.000 0.855 312 V CB 1.746 33.104 31.823 -0.775 0.000 0.995 312 V HN 0.882 nan 8.190 nan 0.000 0.424 313 G N 1.711 110.400 108.800 -0.184 0.000 2.620 313 G HA2 0.851 4.745 3.960 -0.110 0.000 0.301 313 G HA3 0.851 4.745 3.960 -0.110 0.000 0.301 313 G C -0.123 174.637 174.900 -0.235 0.000 1.347 313 G CA 0.133 45.003 45.100 -0.384 0.000 0.971 313 G HN 1.334 nan 8.290 nan 0.000 0.488 314 G N -0.276 108.446 108.800 -0.129 0.000 2.217 314 G HA2 0.486 4.380 3.960 -0.110 0.000 0.126 314 G HA3 0.486 4.380 3.960 -0.110 0.000 0.126 314 G C 1.040 175.961 174.900 0.034 0.000 1.293 314 G CA 0.879 45.956 45.100 -0.038 0.000 1.219 314 G HN 1.877 nan 8.290 nan 0.000 0.477 315 A N -0.126 122.715 122.820 0.035 0.000 3.202 315 A HA 0.454 4.708 4.320 -0.110 0.000 0.178 315 A C 1.617 179.238 177.584 0.061 0.000 0.773 315 A CA 2.759 54.827 52.037 0.052 0.000 1.176 315 A CB -1.209 17.822 19.000 0.052 0.000 0.777 315 A HN 2.250 nan 8.150 nan 0.000 0.527 316 S N -1.966 113.784 115.700 0.083 0.000 2.451 316 S HA 0.574 4.978 4.470 -0.110 0.000 0.301 316 S C -1.259 173.468 174.600 0.213 0.000 1.116 316 S CA -0.420 57.840 58.200 0.100 0.000 1.093 316 S CB 0.583 63.819 63.200 0.059 0.000 1.017 316 S HN 0.635 nan 8.310 nan 0.000 0.482 317 F N 7.287 127.237 119.950 0.000 0.000 2.564 317 F HA 0.477 5.030 4.527 0.044 0.000 0.361 317 F C -2.246 173.567 175.800 0.023 0.000 1.161 317 F CA -2.248 55.762 58.000 0.017 0.000 1.198 317 F CB 1.051 40.067 39.000 0.026 0.000 1.424 317 F HN 0.418 nan 8.300 nan 0.000 0.517 318 P HA 0.031 nan 4.420 nan 0.000 0.269 318 P C 0.812 177.955 177.300 -0.261 0.000 1.215 318 P CA 0.115 63.123 63.100 -0.153 0.000 0.780 318 P CB 1.023 32.657 31.700 -0.110 0.000 0.898 319 E N 1.756 121.870 120.200 -0.144 0.000 2.086 319 E HA -0.248 4.036 4.350 -0.110 0.000 0.200 319 E C 1.681 178.157 176.600 -0.207 0.000 1.012 319 E CA 2.215 58.541 56.400 -0.123 0.000 0.812 319 E CB -0.202 29.468 29.700 -0.049 0.000 0.743 319 E HN 0.539 nan 8.360 nan 0.000 0.453 320 S N 0.181 115.771 115.700 -0.184 0.000 2.399 320 S HA -0.175 4.230 4.470 -0.110 0.000 0.231 320 S C 1.995 176.467 174.600 -0.212 0.000 1.022 320 S CA 1.051 59.143 58.200 -0.180 0.000 0.983 320 S CB -0.281 62.846 63.200 -0.122 0.000 0.803 320 S HN 0.308 nan 8.310 nan 0.000 0.480 321 L N 1.715 122.769 121.223 -0.281 0.000 2.131 321 L HA 0.366 4.640 4.340 -0.110 0.000 0.206 321 L C 2.711 179.323 176.870 -0.429 0.000 1.087 321 L CA 1.368 56.015 54.840 -0.323 0.000 0.767 321 L CB -1.192 40.643 42.059 -0.374 0.000 0.917 321 L HN 0.342 nan 8.230 nan 0.000 0.441 322 A N -0.365 122.074 122.820 -0.637 0.000 1.902 322 A HA -0.213 4.041 4.320 -0.110 0.000 0.217 322 A C 2.362 179.923 177.584 -0.040 0.000 1.181 322 A CA 1.652 53.498 52.037 -0.319 0.000 0.623 322 A CB -0.547 18.401 19.000 -0.087 0.000 0.818 322 A HN 0.458 nan 8.150 nan 0.000 0.443 323 R N -0.500 119.770 120.500 -0.384 0.000 2.193 323 R HA -0.117 4.157 4.340 -0.110 0.000 0.229 323 R C 2.124 178.261 176.300 -0.272 0.000 1.110 323 R CA 1.291 56.962 56.100 -0.713 0.000 0.988 323 R CB -0.245 29.608 30.300 -0.746 0.000 0.871 323 R HN 0.690 nan 8.270 nan 0.000 0.458 324 Q N 0.049 119.773 119.800 -0.127 0.000 2.297 324 Q HA -0.055 4.219 4.340 -0.110 0.000 0.204 324 Q C 2.095 178.141 176.000 0.077 0.000 0.962 324 Q CA 0.756 56.547 55.803 -0.020 0.000 0.879 324 Q CB 0.205 28.942 28.738 -0.002 0.000 0.947 324 Q HN 0.158 nan 8.270 nan 0.000 0.462 325 V N 2.074 122.078 119.914 0.149 0.000 2.233 325 V HA -0.217 3.838 4.120 -0.110 0.000 0.247 325 V C -0.763 175.442 176.094 0.185 0.000 1.050 325 V CA 2.179 64.610 62.300 0.218 0.000 1.010 325 V CB -1.567 30.440 31.823 0.307 0.000 0.637 325 V HN 0.331 nan 8.190 nan 0.000 0.444 326 P HA -0.111 nan 4.420 nan 0.000 0.219 326 P C 1.484 178.848 177.300 0.107 0.000 1.150 326 P CA 1.236 64.435 63.100 0.164 0.000 0.814 326 P CB 0.026 31.859 31.700 0.222 0.000 0.787 327 E N -0.145 120.103 120.200 0.079 0.000 2.028 327 E HA -0.074 4.210 4.350 -0.110 0.000 0.191 327 E C 2.095 178.728 176.600 0.055 0.000 0.988 327 E CA 1.219 57.647 56.400 0.047 0.000 0.799 327 E CB -0.613 29.094 29.700 0.012 0.000 0.755 327 E HN 0.125 nan 8.360 nan 0.000 0.447 328 V N 0.750 120.707 119.914 0.073 0.000 2.685 328 V HA -0.057 3.997 4.120 -0.110 0.000 0.244 328 V C 2.263 178.413 176.094 0.094 0.000 1.054 328 V CA 0.784 63.134 62.300 0.082 0.000 1.076 328 V CB -0.133 31.751 31.823 0.101 0.000 0.725 328 V HN 0.138 nan 8.190 nan 0.000 0.467 329 L N -0.348 120.946 121.223 0.118 0.000 2.554 329 L HA 0.269 4.544 4.340 -0.110 0.000 0.225 329 L C 0.422 177.339 176.870 0.078 0.000 1.104 329 L CA 0.124 55.035 54.840 0.119 0.000 0.866 329 L CB -0.178 42.001 42.059 0.201 0.000 1.047 329 L HN 0.381 nan 8.230 nan 0.000 0.468 330 N N 0.795 119.542 118.700 0.078 0.000 2.756 330 N HA -0.153 4.521 4.740 -0.110 0.000 0.248 330 N C -0.515 175.034 175.510 0.064 0.000 1.062 330 N CA 1.074 54.160 53.050 0.060 0.000 0.696 330 N CB -1.705 36.801 38.487 0.031 0.000 0.946 330 N HN 0.551 nan 8.380 nan 0.000 0.548 331 C N -3.766 115.588 119.300 0.089 0.000 3.291 331 C HA 0.656 5.050 4.460 -0.110 0.000 0.316 331 C C 0.440 175.490 174.990 0.099 0.000 1.391 331 C CA -1.043 58.026 59.018 0.086 0.000 1.394 331 C CB 1.681 29.477 27.740 0.093 0.000 1.744 331 C HN 0.169 nan 8.230 nan 0.000 0.461 332 K N 0.190 120.637 120.400 0.079 0.000 2.202 332 K HA 0.617 4.871 4.320 -0.110 0.000 0.264 332 K C -0.521 176.131 176.600 0.088 0.000 1.010 332 K CA -0.312 56.019 56.287 0.074 0.000 0.940 332 K CB 1.179 33.704 32.500 0.041 0.000 0.983 332 K HN 0.792 nan 8.250 nan 0.000 0.475 333 L N 1.465 122.740 121.223 0.087 0.000 2.325 333 L HA 0.423 4.697 4.340 -0.110 0.000 0.278 333 L C -0.306 176.598 176.870 0.057 0.000 1.023 333 L CA 0.095 55.001 54.840 0.109 0.000 0.811 333 L CB 1.603 43.782 42.059 0.201 0.000 1.249 333 L HN 0.747 nan 8.230 nan 0.000 0.431 334 Q N 3.615 123.464 119.800 0.082 0.000 2.304 334 Q HA 0.396 4.670 4.340 -0.110 0.000 0.270 334 Q C -1.532 174.531 176.000 0.105 0.000 1.035 334 Q CA -0.646 55.210 55.803 0.089 0.000 0.781 334 Q CB 1.609 30.412 28.738 0.109 0.000 1.261 334 Q HN 0.716 nan 8.270 nan 0.000 0.444 335 Q N 1.825 121.685 119.800 0.100 0.000 2.235 335 Q HA 0.502 4.777 4.340 -0.110 0.000 0.250 335 Q C -0.971 175.057 176.000 0.047 0.000 0.909 335 Q CA -0.527 55.322 55.803 0.077 0.000 0.910 335 Q CB 2.130 30.938 28.738 0.116 0.000 1.223 335 Q HN 0.418 nan 8.270 nan 0.000 0.432 336 V N 3.361 123.243 119.914 -0.054 0.000 2.577 336 V HA 0.430 4.485 4.120 -0.110 0.000 0.303 336 V C -1.203 174.771 176.094 -0.200 0.000 1.042 336 V CA -0.788 61.384 62.300 -0.213 0.000 0.872 336 V CB 1.420 33.046 31.823 -0.330 0.000 0.998 336 V HN 0.645 nan 8.190 nan 0.000 0.423 337 F N 4.039 123.801 119.950 -0.314 0.000 2.499 337 F HA 0.903 5.338 4.527 -0.152 0.000 0.333 337 F C 0.158 175.820 175.800 -0.231 0.000 1.138 337 F CA -0.268 57.587 58.000 -0.243 0.000 0.945 337 F CB 1.469 40.391 39.000 -0.131 0.000 1.181 337 F HN 0.647 nan 8.300 nan 0.000 0.435 338 G N 5.881 114.173 108.800 -0.847 0.000 2.788 338 G HA2 0.702 4.596 3.960 -0.110 0.000 0.293 338 G HA3 0.702 4.596 3.960 -0.110 0.000 0.293 338 G C -1.647 172.911 174.900 -0.570 0.000 1.392 338 G CA -1.090 43.581 45.100 -0.716 0.000 0.810 338 G HN 0.802 nan 8.290 nan 0.000 0.508 339 M N -1.397 118.018 119.600 -0.309 0.000 2.470 339 M HA 0.681 5.096 4.480 -0.110 0.000 0.285 339 M C 0.513 176.750 176.300 -0.105 0.000 1.213 339 M CA -0.842 54.361 55.300 -0.162 0.000 0.901 339 M CB 2.145 34.685 32.600 -0.099 0.000 1.718 339 M HN 0.798 nan 8.290 nan 0.000 0.469 340 A N 0.782 123.536 122.820 -0.109 0.000 2.070 340 A HA -0.083 4.171 4.320 -0.110 0.000 0.220 340 A C 1.516 178.970 177.584 -0.217 0.000 1.159 340 A CA 1.921 53.883 52.037 -0.124 0.000 0.656 340 A CB -0.718 18.186 19.000 -0.160 0.000 0.800 340 A HN 0.973 nan 8.150 nan 0.000 0.453 341 E N -1.262 118.724 120.200 -0.357 0.000 2.268 341 E HA 0.260 4.544 4.350 -0.110 0.000 0.195 341 E C 1.377 177.763 176.600 -0.357 0.000 0.995 341 E CA 1.002 56.923 56.400 -0.798 0.000 0.836 341 E CB 0.018 29.042 29.700 -1.127 0.000 0.763 341 E HN 0.650 nan 8.360 nan 0.000 0.491 342 G N -0.380 108.373 108.800 -0.079 0.000 1.927 342 G HA2 -0.122 3.772 3.960 -0.110 0.000 0.076 342 G HA3 -0.122 3.772 3.960 -0.110 0.000 0.076 342 G C -0.894 174.122 174.900 0.193 0.000 0.850 342 G CA -0.490 44.677 45.100 0.113 0.000 1.089 342 G HN 0.136 nan 8.290 nan 0.000 0.317 343 L N 2.176 123.411 121.223 0.020 0.000 2.720 343 L HA 0.405 4.679 4.340 -0.110 0.000 0.289 343 L C -0.136 176.775 176.870 0.068 0.000 1.232 343 L CA 0.326 55.199 54.840 0.055 0.000 0.915 343 L CB 0.258 42.311 42.059 -0.010 0.000 1.184 343 L HN 0.439 nan 8.230 nan 0.000 0.491 344 V N 5.713 125.722 119.914 0.159 0.000 2.604 344 V HA 0.534 4.588 4.120 -0.110 0.000 0.305 344 V C -0.209 175.782 176.094 -0.171 0.000 1.043 344 V CA -0.943 61.260 62.300 -0.162 0.000 0.888 344 V CB 1.924 33.581 31.823 -0.276 0.000 0.995 344 V HN 0.852 nan 8.190 nan 0.000 0.429 345 N N 2.798 121.332 118.700 -0.276 0.000 2.361 345 N HA 0.628 5.302 4.740 -0.110 0.000 0.302 345 N C -1.692 173.629 175.510 -0.314 0.000 1.074 345 N CA -0.384 52.588 53.050 -0.129 0.000 0.850 345 N CB 2.579 41.108 38.487 0.071 0.000 1.228 345 N HN 0.586 nan 8.380 nan 0.000 0.491 346 Y N -0.414 119.908 120.300 0.037 0.000 2.477 346 Y HA 0.214 4.696 4.550 -0.114 0.000 0.347 346 Y C 0.725 176.642 175.900 0.028 0.000 0.981 346 Y CA -0.982 57.132 58.100 0.025 0.000 1.033 346 Y CB 1.636 40.101 38.460 0.007 0.000 1.245 346 Y HN 0.396 nan 8.280 nan 0.000 0.455 347 T N 0.723 115.387 114.554 0.184 0.000 2.919 347 T HA 0.427 4.711 4.350 -0.110 0.000 0.302 347 T C 0.141 174.899 174.700 0.098 0.000 1.031 347 T CA -1.047 61.117 62.100 0.106 0.000 1.127 347 T CB 0.575 69.475 68.868 0.054 0.000 0.952 347 T HN 0.360 nan 8.240 nan 0.000 0.540 348 R N 2.056 122.589 120.500 0.055 0.000 2.560 348 R HA 0.336 4.610 4.340 -0.110 0.000 0.270 348 R C 1.570 177.871 176.300 0.001 0.000 1.074 348 R CA -1.094 55.021 56.100 0.025 0.000 1.140 348 R CB 0.161 30.473 30.300 0.021 0.000 1.073 348 R HN 0.734 nan 8.270 nan 0.000 0.527 349 L N 0.823 122.040 121.223 -0.011 0.000 2.362 349 L HA -0.136 4.138 4.340 -0.110 0.000 0.219 349 L C 0.892 177.752 176.870 -0.016 0.000 1.134 349 L CA 1.199 56.030 54.840 -0.015 0.000 0.807 349 L CB -0.300 41.748 42.059 -0.018 0.000 0.927 349 L HN 0.604 nan 8.230 nan 0.000 0.447 350 D N -2.714 117.680 120.400 -0.011 0.000 2.462 350 D HA 0.058 4.632 4.640 -0.110 0.000 0.221 350 D C 0.180 176.474 176.300 -0.010 0.000 1.173 350 D CA -0.372 53.623 54.000 -0.008 0.000 0.831 350 D CB -0.105 40.695 40.800 -0.001 0.000 1.001 350 D HN -0.005 nan 8.370 nan 0.000 0.499 351 D N 1.012 121.401 120.400 -0.017 0.000 2.357 351 D HA 0.100 4.675 4.640 -0.110 0.000 0.242 351 D C 0.739 177.015 176.300 -0.039 0.000 1.153 351 D CA 0.017 54.005 54.000 -0.021 0.000 0.918 351 D CB 1.250 42.037 40.800 -0.022 0.000 1.181 351 D HN 0.192 nan 8.370 nan 0.000 0.435 352 S N 0.623 116.306 115.700 -0.028 0.000 2.589 352 S HA 0.040 4.444 4.470 -0.110 0.000 0.265 352 S C 0.785 175.344 174.600 -0.069 0.000 1.342 352 S CA -0.518 57.667 58.200 -0.025 0.000 1.005 352 S CB 0.891 64.093 63.200 0.003 0.000 0.909 352 S HN 0.254 nan 8.310 nan 0.000 0.555 353 D N 0.837 121.215 120.400 -0.037 0.000 2.123 353 D HA -0.104 4.470 4.640 -0.110 0.000 0.196 353 D C 1.819 178.141 176.300 0.037 0.000 0.992 353 D CA 1.756 55.731 54.000 -0.041 0.000 0.833 353 D CB -0.382 40.535 40.800 0.195 0.000 0.954 353 D HN 0.807 nan 8.370 nan 0.000 0.455 354 E N 0.595 120.845 120.200 0.085 0.000 2.077 354 E HA -0.175 4.109 4.350 -0.110 0.000 0.193 354 E C 2.040 178.671 176.600 0.051 0.000 0.989 354 E CA 1.216 57.676 56.400 0.100 0.000 0.800 354 E CB -0.062 29.680 29.700 0.071 0.000 0.746 354 E HN 0.330 nan 8.360 nan 0.000 0.452 355 Q N -0.304 119.499 119.800 0.004 0.000 2.030 355 Q HA -0.159 4.116 4.340 -0.110 0.000 0.204 355 Q C 2.369 178.346 176.000 -0.038 0.000 0.986 355 Q CA 1.769 57.568 55.803 -0.007 0.000 0.843 355 Q CB -0.209 28.522 28.738 -0.011 0.000 0.904 355 Q HN 0.391 nan 8.270 nan 0.000 0.420 356 I N -0.475 120.004 120.570 -0.151 0.000 2.315 356 I HA -0.224 3.880 4.170 -0.110 0.000 0.248 356 I C 1.473 177.476 176.117 -0.191 0.000 1.117 356 I CA 0.998 62.147 61.300 -0.251 0.000 1.404 356 I CB -0.045 37.666 38.000 -0.483 0.000 1.071 356 I HN 0.128 nan 8.210 nan 0.000 0.419 357 F N -0.039 119.943 119.950 0.054 0.000 2.664 357 F HA -0.017 4.435 4.527 -0.125 0.000 0.296 357 F C 2.391 178.199 175.800 0.014 0.000 1.125 357 F CA 1.012 59.032 58.000 0.033 0.000 1.444 357 F CB -0.613 38.391 39.000 0.006 0.000 1.114 357 F HN 0.090 nan 8.300 nan 0.000 0.576 358 T N -4.112 110.541 114.554 0.166 0.000 3.043 358 T HA 0.210 4.494 4.350 -0.110 0.000 0.272 358 T C 0.600 175.337 174.700 0.062 0.000 0.990 358 T CA 0.441 62.599 62.100 0.097 0.000 0.897 358 T CB -0.427 68.486 68.868 0.076 0.000 1.111 358 T HN 0.095 nan 8.240 nan 0.000 0.529 359 T N -0.414 114.177 114.554 0.061 0.000 2.916 359 T HA 0.607 4.891 4.350 -0.110 0.000 0.292 359 T C -0.256 174.476 174.700 0.053 0.000 1.064 359 T CA -0.686 61.438 62.100 0.040 0.000 1.011 359 T CB 2.186 71.072 68.868 0.030 0.000 1.152 359 T HN -0.126 nan 8.240 nan 0.000 0.510 360 Q N 0.487 120.307 119.800 0.033 0.000 2.201 360 Q HA 0.532 4.806 4.340 -0.110 0.000 0.217 360 Q C 1.076 177.121 176.000 0.075 0.000 0.860 360 Q CA 0.711 56.546 55.803 0.053 0.000 0.984 360 Q CB 0.213 28.961 28.738 0.016 0.000 1.095 360 Q HN 1.292 nan 8.270 nan 0.000 0.477 361 G N 1.246 110.087 108.800 0.068 0.000 2.568 361 G HA2 -0.250 3.644 3.960 -0.110 0.000 0.222 361 G HA3 -0.250 3.644 3.960 -0.110 0.000 0.222 361 G C -0.725 174.229 174.900 0.089 0.000 1.321 361 G CA -0.379 44.771 45.100 0.083 0.000 0.893 361 G HN 0.418 nan 8.290 nan 0.000 0.569 362 R N -1.197 119.367 120.500 0.107 0.000 2.799 362 R HA 0.714 4.988 4.340 -0.110 0.000 0.270 362 R C -3.236 173.141 176.300 0.129 0.000 1.010 362 R CA -1.884 54.280 56.100 0.108 0.000 0.916 362 R CB 1.509 31.865 30.300 0.093 0.000 1.228 362 R HN 0.448 nan 8.270 nan 0.000 0.469 363 P HA 0.070 nan 4.420 nan 0.000 0.268 363 P C 0.666 178.072 177.300 0.176 0.000 1.208 363 P CA -0.100 63.090 63.100 0.150 0.000 0.777 363 P CB 0.508 32.293 31.700 0.143 0.000 0.875 364 I N -0.530 120.167 120.570 0.212 0.000 2.145 364 I HA -0.243 3.861 4.170 -0.110 0.000 0.244 364 I C 1.301 177.482 176.117 0.106 0.000 1.075 364 I CA 1.902 63.285 61.300 0.138 0.000 1.332 364 I CB -0.247 37.739 38.000 -0.023 0.000 1.033 364 I HN 0.341 nan 8.210 nan 0.000 0.410 365 S N -0.775 115.029 115.700 0.173 0.000 2.501 365 S HA 0.219 4.623 4.470 -0.110 0.000 0.301 365 S C 1.078 175.755 174.600 0.128 0.000 1.096 365 S CA -0.271 58.001 58.200 0.121 0.000 1.063 365 S CB 1.520 64.778 63.200 0.097 0.000 1.042 365 S HN 0.316 nan 8.310 nan 0.000 0.494 366 S N 2.262 118.051 115.700 0.149 0.000 2.469 366 S HA -0.040 4.364 4.470 -0.110 0.000 0.238 366 S C 0.579 175.298 174.600 0.198 0.000 0.998 366 S CA 0.941 59.245 58.200 0.172 0.000 0.957 366 S CB -0.205 63.110 63.200 0.193 0.000 0.764 366 S HN 0.769 nan 8.310 nan 0.000 0.514 367 D N 1.400 121.928 120.400 0.213 0.000 2.368 367 D HA 0.143 4.718 4.640 -0.110 0.000 0.218 367 D C -0.709 175.686 176.300 0.158 0.000 1.112 367 D CA 0.004 54.158 54.000 0.257 0.000 0.834 367 D CB 0.043 41.126 40.800 0.472 0.000 0.953 367 D HN 0.378 nan 8.370 nan 0.000 0.505 368 D N 2.043 122.508 120.400 0.108 0.000 2.358 368 D HA 0.078 4.652 4.640 -0.110 0.000 0.258 368 D C 0.234 176.601 176.300 0.112 0.000 1.223 368 D CA 0.538 54.580 54.000 0.070 0.000 0.886 368 D CB 0.912 41.758 40.800 0.077 0.000 1.120 368 D HN 0.136 nan 8.370 nan 0.000 0.482 369 E N 2.241 122.513 120.200 0.119 0.000 2.175 369 E HA 0.389 4.673 4.350 -0.110 0.000 0.278 369 E C -0.149 176.604 176.600 0.256 0.000 0.969 369 E CA -0.713 55.802 56.400 0.192 0.000 0.796 369 E CB 1.932 31.758 29.700 0.211 0.000 1.104 369 E HN 0.265 nan 8.360 nan 0.000 0.395 370 I N 3.033 123.733 120.570 0.218 0.000 2.418 370 I HA 0.281 4.385 4.170 -0.110 0.000 0.287 370 I C -0.263 175.896 176.117 0.070 0.000 1.008 370 I CA -0.690 60.698 61.300 0.146 0.000 1.104 370 I CB 1.445 39.502 38.000 0.094 0.000 1.264 370 I HN 0.383 nan 8.210 nan 0.000 0.438 371 K N 6.734 127.110 120.400 -0.040 0.000 2.244 371 K HA 0.682 4.937 4.320 -0.110 0.000 0.260 371 K C -0.811 175.720 176.600 -0.116 0.000 0.951 371 K CA -0.626 55.573 56.287 -0.147 0.000 0.826 371 K CB 2.652 34.940 32.500 -0.352 0.000 1.108 371 K HN 0.444 nan 8.250 nan 0.000 0.433 372 I N 3.955 124.481 120.570 -0.073 0.000 2.354 372 I HA 0.236 4.341 4.170 -0.110 0.000 0.286 372 I C -0.269 175.817 176.117 -0.053 0.000 1.007 372 I CA -1.014 60.251 61.300 -0.057 0.000 1.167 372 I CB 1.366 39.346 38.000 -0.034 0.000 1.320 372 I HN 0.299 nan 8.210 nan 0.000 0.458 373 V N 1.945 121.826 119.914 -0.054 0.000 3.001 373 V HA 0.688 4.742 4.120 -0.110 0.000 0.314 373 V C -0.714 175.321 176.094 -0.099 0.000 1.099 373 V CA -0.783 61.487 62.300 -0.051 0.000 0.989 373 V CB 2.027 33.856 31.823 0.010 0.000 1.040 373 V HN 0.703 nan 8.190 nan 0.000 0.434 374 D N 0.983 121.315 120.400 -0.114 0.000 2.506 374 D HA 0.322 4.896 4.640 -0.110 0.000 0.272 374 D C 0.609 176.745 176.300 -0.275 0.000 1.214 374 D CA -0.308 53.606 54.000 -0.144 0.000 1.067 374 D CB 0.533 41.281 40.800 -0.086 0.000 1.117 374 D HN 0.614 nan 8.370 nan 0.000 0.578 375 E N -1.872 118.192 120.200 -0.226 0.000 2.409 375 E HA -0.043 4.241 4.350 -0.110 0.000 0.198 375 E C 1.721 178.179 176.600 -0.237 0.000 1.024 375 E CA 1.668 57.901 56.400 -0.278 0.000 0.861 375 E CB -0.708 28.913 29.700 -0.132 0.000 0.788 375 E HN 0.592 nan 8.360 nan 0.000 0.521 376 Q N -0.206 119.519 119.800 -0.124 0.000 2.280 376 Q HA 0.174 4.449 4.340 -0.110 0.000 0.201 376 Q C -0.004 176.093 176.000 0.163 0.000 0.890 376 Q CA 0.060 55.889 55.803 0.044 0.000 0.947 376 Q CB -0.905 27.853 28.738 0.034 0.000 1.081 376 Q HN 0.507 nan 8.270 nan 0.000 0.502 377 Y N -2.680 117.624 120.300 0.007 0.000 4.177 377 Y HA -0.229 4.255 4.550 -0.110 0.000 0.227 377 Y C 0.911 176.821 175.900 0.018 0.000 1.154 377 Y CA 0.710 58.828 58.100 0.030 0.000 1.887 377 Y CB -2.583 35.885 38.460 0.013 0.000 1.594 377 Y HN 0.732 nan 8.280 nan 0.000 0.668 378 R N 1.228 121.768 120.500 0.067 0.000 2.474 378 R HA 0.566 4.840 4.340 -0.110 0.000 0.295 378 R C 0.240 176.543 176.300 0.004 0.000 0.980 378 R CA -0.541 55.581 56.100 0.037 0.000 0.934 378 R CB 0.465 30.779 30.300 0.022 0.000 1.101 378 R HN 0.432 nan 8.270 nan 0.000 0.469 379 E N 1.582 121.780 120.200 -0.003 0.000 2.366 379 E HA 0.174 4.458 4.350 -0.110 0.000 0.266 379 E C 0.620 177.210 176.600 -0.018 0.000 1.015 379 E CA -0.038 56.351 56.400 -0.019 0.000 0.906 379 E CB 1.004 30.690 29.700 -0.024 0.000 0.979 379 E HN 0.586 nan 8.360 nan 0.000 0.443 380 V N 1.393 121.293 119.914 -0.024 0.000 3.051 380 V HA 0.217 4.271 4.120 -0.110 0.000 0.306 380 V C -2.122 173.963 176.094 -0.014 0.000 1.083 380 V CA -1.718 60.569 62.300 -0.022 0.000 1.104 380 V CB -0.083 31.724 31.823 -0.028 0.000 1.027 380 V HN 0.490 nan 8.190 nan 0.000 0.483 381 P HA 0.169 nan 4.420 nan 0.000 0.267 381 P C -0.414 176.882 177.300 -0.006 0.000 1.200 381 P CA 0.010 63.106 63.100 -0.007 0.000 0.772 381 P CB 0.249 31.945 31.700 -0.006 0.000 0.855 382 E N 1.796 121.995 120.200 -0.001 0.000 2.558 382 E HA 0.194 4.478 4.350 -0.110 0.000 0.255 382 E C 1.274 177.874 176.600 -0.001 0.000 0.968 382 E CA 1.613 58.014 56.400 0.001 0.000 0.939 382 E CB -0.792 28.911 29.700 0.006 0.000 0.921 382 E HN 0.703 nan 8.360 nan 0.000 0.477 383 G N 3.720 112.519 108.800 -0.002 0.000 2.213 383 G HA2 -0.221 3.673 3.960 -0.110 0.000 0.236 383 G HA3 -0.221 3.673 3.960 -0.110 0.000 0.236 383 G C 0.008 174.902 174.900 -0.010 0.000 0.991 383 G CA 0.139 45.237 45.100 -0.004 0.000 0.629 383 G HN 0.552 nan 8.290 nan 0.000 0.517 384 E N 0.129 120.322 120.200 -0.012 0.000 2.314 384 E HA 0.548 4.832 4.350 -0.110 0.000 0.262 384 E C 0.434 177.019 176.600 -0.024 0.000 1.093 384 E CA -0.591 55.798 56.400 -0.018 0.000 0.908 384 E CB 1.301 30.990 29.700 -0.018 0.000 1.091 384 E HN 0.389 nan 8.360 nan 0.000 0.425 385 I N 0.824 121.377 120.570 -0.028 0.000 2.395 385 I HA 0.354 4.458 4.170 -0.110 0.000 0.289 385 I C 0.784 176.876 176.117 -0.041 0.000 1.023 385 I CA 0.248 61.526 61.300 -0.036 0.000 1.350 385 I CB 1.084 39.062 38.000 -0.036 0.000 1.409 385 I HN 0.456 nan 8.210 nan 0.000 0.507 386 G N 5.512 114.285 108.800 -0.045 0.000 2.663 386 G HA2 0.577 4.471 3.960 -0.110 0.000 0.299 386 G HA3 0.577 4.471 3.960 -0.110 0.000 0.299 386 G C -1.142 173.728 174.900 -0.051 0.000 1.372 386 G CA -0.979 44.089 45.100 -0.053 0.000 0.781 386 G HN 0.357 nan 8.290 nan 0.000 0.491 387 M N 0.704 120.271 119.600 -0.055 0.000 2.211 387 M HA 0.320 4.734 4.480 -0.110 0.000 0.356 387 M C -0.314 175.955 176.300 -0.051 0.000 1.216 387 M CA -0.543 54.737 55.300 -0.033 0.000 1.134 387 M CB 1.508 34.107 32.600 -0.002 0.000 1.564 387 M HN 0.349 nan 8.290 nan 0.000 0.463 388 L N 3.651 124.843 121.223 -0.051 0.000 2.360 388 L HA 0.538 4.812 4.340 -0.110 0.000 0.276 388 L C -0.414 176.313 176.870 -0.239 0.000 1.121 388 L CA 0.329 55.121 54.840 -0.080 0.000 0.845 388 L CB 0.373 42.441 42.059 0.016 0.000 1.143 388 L HN 0.788 nan 8.230 nan 0.000 0.452 389 A N 3.595 126.212 122.820 -0.339 0.000 2.371 389 A HA 0.799 5.053 4.320 -0.110 0.000 0.311 389 A C -0.479 177.054 177.584 -0.086 0.000 1.068 389 A CA -0.393 51.304 52.037 -0.567 0.000 0.744 389 A CB 1.648 19.943 19.000 -1.174 0.000 1.239 389 A HN 0.667 nan 8.150 nan 0.000 0.435 390 T N 0.522 115.124 114.554 0.080 0.000 2.894 390 T HA 0.724 5.008 4.350 -0.110 0.000 0.309 390 T C -1.142 173.636 174.700 0.130 0.000 1.208 390 T CA -0.603 61.620 62.100 0.205 0.000 1.016 390 T CB 1.036 69.974 68.868 0.117 0.000 1.192 390 T HN 1.177 nan 8.240 nan 0.000 0.491 391 R N 1.234 121.715 120.500 -0.032 0.000 2.739 391 R HA 0.921 5.195 4.340 -0.110 0.000 0.271 391 R C -0.307 175.994 176.300 0.002 0.000 1.010 391 R CA -0.970 55.091 56.100 -0.065 0.000 0.897 391 R CB 1.446 31.557 30.300 -0.314 0.000 1.236 391 R HN 0.973 nan 8.270 nan 0.000 0.466 392 G N 0.176 109.037 108.800 0.100 0.000 2.428 392 G HA2 0.350 4.245 3.960 -0.110 0.000 0.304 392 G HA3 0.350 4.245 3.960 -0.110 0.000 0.304 392 G C -2.584 172.306 174.900 -0.016 0.000 1.303 392 G CA -0.968 44.147 45.100 0.025 0.000 0.825 392 G HN 0.348 nan 8.290 nan 0.000 0.484 393 P HA 0.036 nan 4.420 nan 0.000 0.230 393 P C 0.380 177.828 177.300 0.246 0.000 1.158 393 P CA 1.214 63.827 63.100 -0.812 0.000 0.769 393 P CB -0.209 30.885 31.700 -1.011 0.000 0.807 394 Y N -4.310 116.191 120.300 0.334 0.000 2.767 394 Y HA 0.486 4.968 4.550 -0.114 0.000 0.254 394 Y C -0.163 176.011 175.900 0.456 0.000 1.133 394 Y CA -0.840 57.522 58.100 0.437 0.000 1.225 394 Y CB -0.617 38.020 38.460 0.295 0.000 1.312 394 Y HN -0.377 nan 8.280 nan 0.000 0.560 395 T N 4.605 119.284 114.554 0.209 0.000 2.767 395 T HA 0.337 4.621 4.350 -0.110 0.000 0.288 395 T C -0.061 174.866 174.700 0.377 0.000 0.963 395 T CA -0.655 61.582 62.100 0.229 0.000 1.019 395 T CB 0.307 69.231 68.868 0.094 0.000 0.923 395 T HN 0.394 nan 8.240 nan 0.000 0.468 396 F N 0.501 120.434 119.950 -0.029 0.000 2.532 396 F HA 0.299 4.762 4.527 -0.106 0.000 0.323 396 F C 0.778 176.401 175.800 -0.295 0.000 1.234 396 F CA -0.835 57.030 58.000 -0.225 0.000 1.323 396 F CB 0.236 39.116 39.000 -0.199 0.000 1.183 396 F HN 0.427 nan 8.300 nan 0.000 0.589 397 C N 1.451 120.269 119.300 -0.804 0.000 3.336 397 C HA 0.671 5.066 4.460 -0.110 0.000 0.291 397 C C 0.562 174.667 174.990 -1.475 0.000 1.363 397 C CA 0.160 58.536 59.018 -1.071 0.000 1.737 397 C CB -0.777 26.440 27.740 -0.871 0.000 2.274 397 C HN 1.122 nan 8.230 nan 0.000 0.663 398 G N -0.696 107.296 108.800 -1.346 0.000 2.376 398 G HA2 0.377 4.272 3.960 -0.110 0.000 0.302 398 G HA3 0.377 4.272 3.960 -0.110 0.000 0.302 398 G C -1.418 173.335 174.900 -0.245 0.000 1.586 398 G CA -0.664 43.907 45.100 -0.882 0.000 0.907 398 G HN 0.093 nan 8.290 nan 0.000 0.655 399 Y N -0.010 120.459 120.300 0.282 0.000 2.457 399 Y HA 0.319 4.801 4.550 -0.112 0.000 0.341 399 Y C 0.938 177.015 175.900 0.296 0.000 1.240 399 Y CA 0.143 58.499 58.100 0.426 0.000 1.437 399 Y CB 0.533 39.232 38.460 0.398 0.000 1.328 399 Y HN 0.596 nan 8.280 nan 0.000 0.588 400 Y N 3.051 123.558 120.300 0.345 0.000 2.721 400 Y HA -0.088 4.396 4.550 -0.110 0.000 0.329 400 Y C 0.592 176.580 175.900 0.146 0.000 1.211 400 Y CA -0.361 57.876 58.100 0.228 0.000 1.512 400 Y CB -0.181 38.368 38.460 0.149 0.000 1.249 400 Y HN 0.694 nan 8.280 nan 0.000 0.549 401 Q N 3.039 122.640 119.800 -0.332 0.000 2.434 401 Q HA -0.226 4.048 4.340 -0.110 0.000 0.299 401 Q C -0.443 175.499 176.000 -0.098 0.000 1.286 401 Q CA 1.193 56.795 55.803 -0.335 0.000 0.872 401 Q CB -1.735 26.664 28.738 -0.565 0.000 1.193 401 Q HN 0.637 nan 8.270 nan 0.000 0.466 402 S N -0.546 115.170 115.700 0.027 0.000 2.399 402 S HA 0.178 4.582 4.470 -0.110 0.000 0.198 402 S C -1.569 173.106 174.600 0.126 0.000 1.294 402 S CA -0.705 57.559 58.200 0.107 0.000 1.237 402 S CB 0.911 64.244 63.200 0.221 0.000 1.286 402 S HN 0.219 nan 8.310 nan 0.000 0.404 403 P HA -0.117 nan 4.420 nan 0.000 0.216 403 P C 1.467 178.804 177.300 0.062 0.000 1.150 403 P CA 1.625 64.744 63.100 0.032 0.000 0.837 403 P CB 0.196 31.892 31.700 -0.007 0.000 0.786 404 E N 0.059 120.304 120.200 0.076 0.000 2.028 404 E HA -0.251 4.033 4.350 -0.110 0.000 0.191 404 E C 2.026 178.705 176.600 0.131 0.000 0.988 404 E CA 1.675 58.123 56.400 0.081 0.000 0.799 404 E CB -1.959 27.781 29.700 0.068 0.000 0.755 404 E HN 0.393 nan 8.360 nan 0.000 0.447 405 H N 1.247 120.375 119.070 0.096 0.000 2.387 405 H HA -0.077 4.412 4.556 -0.111 0.000 0.299 405 H C 2.071 177.548 175.328 0.248 0.000 1.090 405 H CA 1.968 58.106 56.048 0.150 0.000 1.332 405 H CB 0.030 29.873 29.762 0.136 0.000 1.386 405 H HN 0.337 nan 8.280 nan 0.000 0.516 406 N N -0.166 118.698 118.700 0.274 0.000 2.104 406 N HA -0.162 4.512 4.740 -0.110 0.000 0.190 406 N C 2.069 177.708 175.510 0.214 0.000 1.024 406 N CA 1.546 54.768 53.050 0.286 0.000 0.853 406 N CB -0.591 37.973 38.487 0.128 0.000 1.008 406 N HN 0.570 nan 8.380 nan 0.000 0.424 407 S N 0.297 116.052 115.700 0.092 0.000 2.474 407 S HA -0.035 4.370 4.470 -0.110 0.000 0.235 407 S C 1.532 176.138 174.600 0.010 0.000 0.997 407 S CA 0.573 58.801 58.200 0.047 0.000 0.949 407 S CB -0.048 63.158 63.200 0.010 0.000 0.766 407 S HN 0.247 nan 8.310 nan 0.000 0.517 408 Q N 0.852 120.638 119.800 -0.023 0.000 2.331 408 Q HA 0.111 4.385 4.340 -0.110 0.000 0.203 408 Q C 2.133 178.064 176.000 -0.116 0.000 0.944 408 Q CA 1.369 57.118 55.803 -0.091 0.000 0.892 408 Q CB 0.012 28.679 28.738 -0.118 0.000 0.983 408 Q HN 0.764 nan 8.270 nan 0.000 0.482 409 V N -4.525 115.362 119.914 -0.045 0.000 3.477 409 V HA 0.349 4.403 4.120 -0.110 0.000 0.297 409 V C 0.172 176.239 176.094 -0.045 0.000 1.433 409 V CA -0.177 62.103 62.300 -0.032 0.000 1.052 409 V CB -0.148 31.717 31.823 0.070 0.000 0.895 409 V HN -0.095 nan 8.190 nan 0.000 0.438 410 F N 2.664 122.680 119.950 0.110 0.000 2.495 410 F HA 0.694 5.156 4.527 -0.108 0.000 0.327 410 F C 0.308 176.154 175.800 0.077 0.000 1.103 410 F CA -1.106 56.995 58.000 0.169 0.000 0.949 410 F CB 1.566 40.596 39.000 0.051 0.000 1.142 410 F HN 0.186 nan 8.300 nan 0.000 0.457 411 D N 1.171 121.794 120.400 0.372 0.000 2.478 411 D HA 0.302 4.876 4.640 -0.110 0.000 0.269 411 D C 1.136 177.549 176.300 0.188 0.000 1.232 411 D CA 0.084 54.199 54.000 0.191 0.000 1.059 411 D CB 0.082 41.023 40.800 0.236 0.000 1.104 411 D HN 0.606 nan 8.370 nan 0.000 0.566 412 E N -0.444 119.819 120.200 0.106 0.000 2.160 412 E HA -0.174 4.110 4.350 -0.110 0.000 0.195 412 E C 1.209 177.877 176.600 0.114 0.000 0.991 412 E CA 1.634 58.081 56.400 0.078 0.000 0.810 412 E CB -0.879 28.846 29.700 0.041 0.000 0.742 412 E HN 0.552 nan 8.360 nan 0.000 0.466 413 D N 0.008 120.528 120.400 0.199 0.000 2.336 413 D HA 0.055 4.629 4.640 -0.110 0.000 0.229 413 D C -0.143 176.281 176.300 0.206 0.000 1.061 413 D CA 0.411 54.551 54.000 0.234 0.000 0.875 413 D CB -0.264 40.764 40.800 0.381 0.000 0.904 413 D HN 0.566 nan 8.370 nan 0.000 0.525 414 N N -0.780 118.053 118.700 0.220 0.000 2.741 414 N HA -0.244 4.430 4.740 -0.110 0.000 0.250 414 N C -0.763 174.938 175.510 0.318 0.000 1.115 414 N CA 0.208 53.389 53.050 0.219 0.000 0.724 414 N CB -1.693 36.794 38.487 0.001 0.000 1.090 414 N HN 0.323 nan 8.380 nan 0.000 0.558 415 Y N 0.273 120.747 120.300 0.291 0.000 2.425 415 Y HA 0.197 4.679 4.550 -0.112 0.000 0.331 415 Y C 0.542 176.548 175.900 0.177 0.000 1.157 415 Y CA -0.135 58.078 58.100 0.188 0.000 1.372 415 Y CB 0.367 38.852 38.460 0.042 0.000 1.253 415 Y HN 0.139 nan 8.280 nan 0.000 0.536 416 Y N 3.959 124.243 120.300 -0.026 0.000 2.320 416 Y HA 0.335 4.817 4.550 -0.114 0.000 0.334 416 Y C -1.494 174.298 175.900 -0.180 0.000 1.055 416 Y CA -1.705 56.154 58.100 -0.400 0.000 1.143 416 Y CB 0.215 38.416 38.460 -0.432 0.000 1.193 416 Y HN 0.504 nan 8.280 nan 0.000 0.477 417 Y N 4.872 124.704 120.300 -0.780 0.000 2.454 417 Y HA 0.158 4.643 4.550 -0.108 0.000 0.345 417 Y C 1.452 176.813 175.900 -0.897 0.000 0.970 417 Y CA -0.005 57.751 58.100 -0.573 0.000 1.204 417 Y CB 1.081 39.414 38.460 -0.213 0.000 1.122 417 Y HN 0.786 nan 8.280 nan 0.000 0.514 418 S N 1.123 116.425 115.700 -0.663 0.000 2.522 418 S HA 0.081 4.485 4.470 -0.110 0.000 0.227 418 S C 1.759 176.330 174.600 -0.049 0.000 0.986 418 S CA 0.449 58.404 58.200 -0.409 0.000 0.929 418 S CB -0.138 63.016 63.200 -0.077 0.000 0.769 418 S HN 1.133 nan 8.310 nan 0.000 0.529 419 G N 1.080 109.868 108.800 -0.019 0.000 2.159 419 G HA2 -0.194 3.700 3.960 -0.110 0.000 0.256 419 G HA3 -0.194 3.700 3.960 -0.110 0.000 0.256 419 G C -0.456 174.480 174.900 0.061 0.000 0.977 419 G CA 0.216 45.347 45.100 0.051 0.000 0.652 419 G HN 0.593 nan 8.290 nan 0.000 0.531 420 D N 0.191 120.632 120.400 0.069 0.000 2.210 420 D HA 0.500 5.074 4.640 -0.110 0.000 0.249 420 D C 0.610 176.911 176.300 0.002 0.000 1.062 420 D CA -0.187 53.851 54.000 0.064 0.000 0.891 420 D CB 1.585 42.487 40.800 0.169 0.000 1.186 420 D HN 0.193 nan 8.370 nan 0.000 0.432 421 L N 1.951 123.153 121.223 -0.035 0.000 2.275 421 L HA 0.433 4.707 4.340 -0.110 0.000 0.288 421 L C 0.223 177.037 176.870 -0.092 0.000 1.046 421 L CA -0.699 54.109 54.840 -0.053 0.000 0.805 421 L CB 1.350 43.382 42.059 -0.045 0.000 1.193 421 L HN 0.176 nan 8.230 nan 0.000 0.426 422 V N 1.232 121.098 119.914 -0.080 0.000 3.181 422 V HA 0.733 4.787 4.120 -0.110 0.000 0.308 422 V C -1.262 174.795 176.094 -0.061 0.000 1.214 422 V CA -0.709 61.534 62.300 -0.096 0.000 1.053 422 V CB 2.029 33.798 31.823 -0.089 0.000 1.069 422 V HN 0.866 nan 8.190 nan 0.000 0.441 423 Q N 1.022 120.789 119.800 -0.054 0.000 2.345 423 Q HA 0.601 4.875 4.340 -0.110 0.000 0.275 423 Q C -1.216 174.772 176.000 -0.020 0.000 1.063 423 Q CA -0.897 54.886 55.803 -0.033 0.000 0.819 423 Q CB 2.953 31.673 28.738 -0.030 0.000 1.356 423 Q HN 0.809 nan 8.270 nan 0.000 0.418 424 R N 1.572 122.068 120.500 -0.007 0.000 2.265 424 R HA 0.274 4.548 4.340 -0.110 0.000 0.314 424 R C -0.303 176.000 176.300 0.006 0.000 1.053 424 R CA 0.164 56.268 56.100 0.006 0.000 0.931 424 R CB 1.050 31.359 30.300 0.015 0.000 1.024 424 R HN 0.857 nan 8.270 nan 0.000 0.457 425 T N 1.376 115.936 114.554 0.010 0.000 2.904 425 T HA 0.241 4.525 4.350 -0.110 0.000 0.290 425 T C -1.450 173.260 174.700 0.016 0.000 1.018 425 T CA -1.636 60.471 62.100 0.011 0.000 1.075 425 T CB 1.383 70.260 68.868 0.014 0.000 0.986 425 T HN 0.410 nan 8.240 nan 0.000 0.523 426 P HA -0.182 nan 4.420 nan 0.000 0.216 426 P C 0.915 178.227 177.300 0.021 0.000 1.150 426 P CA 1.698 64.808 63.100 0.017 0.000 0.843 426 P CB -0.279 31.430 31.700 0.015 0.000 0.787 427 D N -1.674 118.739 120.400 0.022 0.000 2.384 427 D HA 0.019 4.593 4.640 -0.110 0.000 0.222 427 D C 1.498 177.815 176.300 0.029 0.000 0.976 427 D CA 1.127 55.142 54.000 0.025 0.000 0.915 427 D CB -0.699 40.115 40.800 0.023 0.000 0.896 427 D HN 0.298 nan 8.370 nan 0.000 0.523 428 G N -0.744 108.075 108.800 0.031 0.000 2.232 428 G HA2 -0.272 3.622 3.960 -0.110 0.000 0.226 428 G HA3 -0.272 3.622 3.960 -0.110 0.000 0.226 428 G C 0.240 175.165 174.900 0.043 0.000 0.996 428 G CA -0.059 45.064 45.100 0.038 0.000 0.626 428 G HN 0.341 nan 8.290 nan 0.000 0.509 429 N N 0.050 118.773 118.700 0.039 0.000 2.347 429 N HA 0.677 5.351 4.740 -0.110 0.000 0.253 429 N C 0.334 175.865 175.510 0.034 0.000 1.274 429 N CA -0.088 52.988 53.050 0.043 0.000 0.941 429 N CB 0.446 38.957 38.487 0.039 0.000 1.200 429 N HN 0.341 nan 8.380 nan 0.000 0.514 430 L N 0.473 121.717 121.223 0.036 0.000 2.334 430 L HA 0.510 4.784 4.340 -0.110 0.000 0.276 430 L C 0.423 177.279 176.870 -0.024 0.000 1.014 430 L CA -0.685 54.162 54.840 0.012 0.000 0.815 430 L CB 1.676 43.756 42.059 0.035 0.000 1.268 430 L HN 0.283 nan 8.230 nan 0.000 0.428 431 R N 2.022 122.490 120.500 -0.054 0.000 2.360 431 R HA 0.500 4.774 4.340 -0.110 0.000 0.318 431 R C -1.327 174.880 176.300 -0.155 0.000 0.950 431 R CA -0.605 55.446 56.100 -0.083 0.000 0.837 431 R CB 1.597 31.869 30.300 -0.047 0.000 1.165 431 R HN 0.414 nan 8.270 nan 0.000 0.458 432 V N 6.335 126.091 119.914 -0.263 0.000 2.455 432 V HA 0.039 4.093 4.120 -0.110 0.000 0.273 432 V C 1.158 177.131 176.094 -0.203 0.000 1.045 432 V CA -0.027 62.052 62.300 -0.368 0.000 0.976 432 V CB 1.219 32.614 31.823 -0.713 0.000 0.993 432 V HN 0.776 nan 8.190 nan 0.000 0.475 433 V N 1.890 121.715 119.914 -0.149 0.000 3.645 433 V HA 0.804 4.858 4.120 -0.110 0.000 0.275 433 V C 0.686 176.739 176.094 -0.068 0.000 1.356 433 V CA 0.913 63.160 62.300 -0.088 0.000 1.051 433 V CB 0.067 31.852 31.823 -0.065 0.000 0.828 433 V HN 1.003 nan 8.190 nan 0.000 0.441 434 G N 0.289 109.042 108.800 -0.077 0.000 2.348 434 G HA2 0.578 4.472 3.960 -0.110 0.000 0.296 434 G HA3 0.578 4.472 3.960 -0.110 0.000 0.296 434 G C -1.746 173.137 174.900 -0.029 0.000 1.258 434 G CA -0.643 44.431 45.100 -0.043 0.000 0.868 434 G HN 0.400 nan 8.290 nan 0.000 0.488 435 R N -0.838 119.660 120.500 -0.004 0.000 2.621 435 R HA 0.778 5.052 4.340 -0.110 0.000 0.284 435 R C -1.722 174.589 176.300 0.018 0.000 0.998 435 R CA -0.626 55.486 56.100 0.020 0.000 0.895 435 R CB 1.647 31.968 30.300 0.036 0.000 1.195 435 R HN 0.699 nan 8.270 nan 0.000 0.450 436 I N 1.936 122.522 120.570 0.027 0.000 2.509 436 I HA 0.385 4.489 4.170 -0.110 0.000 0.293 436 I C -0.762 175.380 176.117 0.042 0.000 1.020 436 I CA -0.757 60.557 61.300 0.023 0.000 1.088 436 I CB 1.913 39.917 38.000 0.008 0.000 1.267 436 I HN 0.378 nan 8.210 nan 0.000 0.430 437 K N 5.409 125.833 120.400 0.040 0.000 2.231 437 K HA 0.213 4.467 4.320 -0.110 0.000 0.275 437 K C -0.454 176.181 176.600 0.059 0.000 1.105 437 K CA -0.585 55.733 56.287 0.053 0.000 0.931 437 K CB -0.401 32.126 32.500 0.044 0.000 1.296 437 K HN 0.756 nan 8.250 nan 0.000 0.446 438 D N 0.000 120.446 120.400 0.077 0.000 6.856 438 D HA 0.000 4.574 4.640 -0.110 0.000 0.175 438 D CA 0.000 54.049 54.000 0.081 0.000 0.868 438 D CB 0.000 40.870 40.800 0.116 0.000 0.688 438 D HN 0.000 nan 8.370 nan 0.000 0.683