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 2vqw_1_G DATA FIRST_RESID 7 DATA SEQUENCE RFTTGLVYDT LMLKHQCTCX XXSSHPEHAG RIQSIWSRLQ ETGLRGKCEC DATA SEQUENCE IRGRKATLEE LQTVHSEAHT LLYGTNPLXX XXXXXXXXXX XXXSVFVRLP DATA SEQUENCE CGGVGVDSDT IWNEVHSAGA ARLAVGCVVE LVFKVATGEL KNGFAVVRPP DATA SEQUENCE GHHAEESTPM GFCYFNSVAV AAKLLQQRLS VSKILIVDWD VHHGNGTQQA DATA SEQUENCE FYSDPSVLYM SLHRYDDGNF FPGSGAPDEV GTGPGVGFNV NMAFTGGLDP DATA SEQUENCE PMGDAEYLAA FRTVVMPIAS EFAPDVVLVS SGFDAVEGHP TPLGGYNLSA DATA SEQUENCE RCFGYLTKQL MGLAGGRIVL ALEGGYDLTA ICDASEACVS ALLGNELDPL DATA SEQUENCE PEKVLQQRPN ANAVRSMEKV MEIHSKYWRC LQRTTSTAGR SLIEAQTCEN 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.382 176.300 0.137 0.000 0.893 7 R CA 0.000 56.165 56.100 0.108 0.000 0.921 7 R CB 0.000 30.344 30.300 0.073 0.000 0.687 8 F N 4.822 124.789 119.950 0.028 0.000 2.504 8 F HA 0.256 4.783 4.527 -0.001 0.000 0.365 8 F C -0.087 175.732 175.800 0.032 0.000 1.140 8 F CA 1.500 59.518 58.000 0.030 0.000 1.077 8 F CB 0.527 39.543 39.000 0.025 0.000 1.106 8 F HN 0.567 nan 8.300 nan 0.000 0.578 9 T N 2.824 117.196 114.554 -0.303 0.000 2.612 9 T HA 0.341 4.690 4.350 -0.001 0.000 0.296 9 T C -0.710 173.849 174.700 -0.234 0.000 1.148 9 T CA -0.526 61.443 62.100 -0.218 0.000 1.077 9 T CB 1.140 69.977 68.868 -0.052 0.000 1.591 9 T HN 0.210 nan 8.240 nan 0.000 0.479 10 T N 1.608 116.098 114.554 -0.107 0.000 2.794 10 T HA 0.569 4.919 4.350 -0.001 0.000 0.296 10 T C 0.433 175.134 174.700 0.002 0.000 0.949 10 T CA -0.193 61.877 62.100 -0.049 0.000 1.101 10 T CB 0.611 69.478 68.868 -0.003 0.000 0.905 10 T HN 0.771 nan 8.240 nan 0.000 0.516 11 G N 2.267 111.082 108.800 0.024 0.000 2.437 11 G HA2 0.703 4.662 3.960 -0.001 0.000 0.319 11 G HA3 0.703 4.662 3.960 -0.001 0.000 0.319 11 G C -1.061 173.923 174.900 0.140 0.000 1.158 11 G CA -0.683 44.458 45.100 0.068 0.000 0.899 11 G HN 0.659 nan 8.290 nan 0.000 0.502 12 L N 0.071 121.400 121.223 0.178 0.000 2.409 12 L HA 0.576 4.916 4.340 -0.001 0.000 0.262 12 L C -0.777 176.225 176.870 0.220 0.000 0.992 12 L CA -1.098 53.905 54.840 0.271 0.000 0.817 12 L CB 2.603 44.911 42.059 0.415 0.000 1.350 12 L HN 0.265 nan 8.230 nan 0.000 0.411 13 V N 1.294 121.307 119.914 0.165 0.000 2.656 13 V HA 0.565 4.685 4.120 -0.001 0.000 0.307 13 V C -1.379 174.691 176.094 -0.041 0.000 1.051 13 V CA -0.799 61.531 62.300 0.051 0.000 0.893 13 V CB 1.994 33.811 31.823 -0.011 0.000 0.999 13 V HN 0.617 nan 8.190 nan 0.000 0.426 14 Y N 1.707 121.781 120.300 -0.377 0.000 2.597 14 Y HA 0.734 5.284 4.550 -0.001 0.000 0.340 14 Y C -1.563 174.078 175.900 -0.432 0.000 1.097 14 Y CA -0.713 56.998 58.100 -0.648 0.000 1.037 14 Y CB 2.421 39.873 38.460 -1.680 0.000 1.305 14 Y HN 0.710 nan 8.280 nan 0.000 0.463 15 D N 1.075 120.868 120.400 -1.012 0.000 2.878 15 D HA 0.140 4.779 4.640 -0.001 0.000 0.211 15 D C 0.159 175.997 176.300 -0.769 0.000 1.271 15 D CA 0.237 53.869 54.000 -0.614 0.000 0.845 15 D CB 2.144 42.734 40.800 -0.351 0.000 1.679 15 D HN 0.732 nan 8.370 nan 0.000 0.536 16 T N 0.687 115.000 114.554 -0.402 0.000 2.995 16 T HA -0.037 4.312 4.350 -0.001 0.000 0.269 16 T C 2.217 176.790 174.700 -0.212 0.000 1.091 16 T CA 0.455 62.410 62.100 -0.243 0.000 1.128 16 T CB -0.015 68.836 68.868 -0.028 0.000 0.891 16 T HN 0.388 nan 8.240 nan 0.000 0.492 17 L N 0.025 121.126 121.223 -0.204 0.000 2.187 17 L HA 0.006 4.346 4.340 -0.001 0.000 0.213 17 L C 2.811 179.579 176.870 -0.170 0.000 1.100 17 L CA 1.225 55.967 54.840 -0.163 0.000 0.765 17 L CB -0.626 41.353 42.059 -0.133 0.000 0.904 17 L HN 0.305 nan 8.230 nan 0.000 0.437 18 M N -1.015 118.450 119.600 -0.225 0.000 2.374 18 M HA -0.177 4.303 4.480 -0.001 0.000 0.264 18 M C 2.056 178.281 176.300 -0.125 0.000 1.067 18 M CA 1.367 56.553 55.300 -0.190 0.000 1.103 18 M CB -0.240 32.201 32.600 -0.264 0.000 1.402 18 M HN 0.274 nan 8.290 nan 0.000 0.444 19 L N 0.613 121.752 121.223 -0.140 0.000 2.275 19 L HA -0.171 4.168 4.340 -0.001 0.000 0.215 19 L C 3.089 179.914 176.870 -0.074 0.000 1.119 19 L CA 1.209 56.004 54.840 -0.074 0.000 0.790 19 L CB -0.995 41.033 42.059 -0.052 0.000 0.919 19 L HN 0.321 nan 8.230 nan 0.000 0.443 20 K N -0.375 119.950 120.400 -0.125 0.000 2.211 20 K HA -0.189 4.130 4.320 -0.001 0.000 0.203 20 K C 1.013 177.548 176.600 -0.109 0.000 1.050 20 K CA 1.109 57.272 56.287 -0.207 0.000 0.945 20 K CB -1.221 31.062 32.500 -0.362 0.000 0.732 20 K HN 0.485 nan 8.250 nan 0.000 0.451 21 H N 1.702 120.690 119.070 -0.136 0.000 3.432 21 H HA 0.256 4.812 4.556 -0.001 0.000 0.252 21 H C -0.291 174.979 175.328 -0.097 0.000 1.397 21 H CA 0.453 56.420 56.048 -0.135 0.000 1.549 21 H CB -0.751 28.929 29.762 -0.138 0.000 1.699 21 H HN 0.557 nan 8.280 nan 0.000 0.523 22 Q N 3.008 122.614 119.800 -0.323 0.000 2.456 22 Q HA 0.263 4.603 4.340 -0.001 0.000 0.283 22 Q C -0.796 175.022 176.000 -0.305 0.000 1.084 22 Q CA -1.125 54.516 55.803 -0.270 0.000 0.801 22 Q CB 2.422 31.085 28.738 -0.125 0.000 1.434 22 Q HN 0.625 nan 8.270 nan 0.000 0.419 23 C N 1.281 120.397 119.300 -0.306 0.000 2.679 23 C HA 0.047 4.506 4.460 -0.001 0.000 0.417 23 C C 2.143 177.051 174.990 -0.138 0.000 1.302 23 C CA 0.705 59.562 59.018 -0.269 0.000 1.973 23 C CB -0.053 27.445 27.740 -0.403 0.000 2.715 23 C HN 1.016 nan 8.230 nan 0.000 0.628 24 T N 2.013 116.510 114.554 -0.095 0.000 2.977 24 T HA -0.090 4.259 4.350 -0.001 0.000 0.271 24 T C 0.930 175.616 174.700 -0.025 0.000 1.105 24 T CA 1.029 63.096 62.100 -0.056 0.000 1.116 24 T CB -1.039 67.802 68.868 -0.045 0.000 0.878 24 T HN 0.960 nan 8.240 nan 0.000 0.509 30 S N 2.312 117.905 115.700 -0.178 0.000 2.561 30 S HA 0.374 4.843 4.470 -0.001 0.000 0.245 30 S C -0.490 173.833 174.600 -0.461 0.000 1.001 30 S CA -0.427 57.594 58.200 -0.300 0.000 1.002 30 S CB -0.411 62.601 63.200 -0.314 0.000 0.805 30 S HN 0.553 nan 8.310 nan 0.000 0.458 31 H N 1.487 120.531 119.070 -0.042 0.000 2.708 31 H HA 0.303 4.858 4.556 -0.001 0.000 0.320 31 H C -2.334 172.951 175.328 -0.071 0.000 0.991 31 H CA -1.657 54.359 56.048 -0.052 0.000 1.243 31 H CB 1.746 31.496 29.762 -0.021 0.000 1.446 31 H HN 0.132 nan 8.280 nan 0.000 0.502 32 P HA -0.154 nan 4.420 nan 0.000 0.218 32 P C 0.613 177.937 177.300 0.041 0.000 1.148 32 P CA 1.134 64.159 63.100 -0.126 0.000 0.822 32 P CB 0.488 31.839 31.700 -0.582 0.000 0.784 33 E N 1.302 121.336 120.200 -0.277 0.000 1.993 33 E HA 0.089 4.439 4.350 -0.001 0.000 0.271 33 E C -0.293 176.343 176.600 0.061 0.000 1.008 33 E CA -0.663 55.659 56.400 -0.130 0.000 0.814 33 E CB -0.651 28.738 29.700 -0.518 0.000 1.098 33 E HN 0.368 nan 8.360 nan 0.000 0.407 34 H N 1.562 120.662 119.070 0.050 0.000 2.906 34 H HA 0.644 5.199 4.556 -0.001 0.000 0.337 34 H C 0.223 175.595 175.328 0.072 0.000 1.257 34 H CA -0.500 55.578 56.048 0.050 0.000 1.192 34 H CB 0.866 30.660 29.762 0.053 0.000 1.912 34 H HN 0.275 nan 8.280 nan 0.000 0.573 35 A N 0.422 123.315 122.820 0.121 0.000 1.883 35 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 35 A C 2.305 179.898 177.584 0.017 0.000 1.186 35 A CA 1.975 54.046 52.037 0.057 0.000 0.624 35 A CB -1.594 17.453 19.000 0.079 0.000 0.822 35 A HN 0.878 nan 8.150 nan 0.000 0.444 36 G N -1.028 107.833 108.800 0.102 0.000 2.615 36 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.213 36 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.213 36 G C 1.564 176.445 174.900 -0.031 0.000 1.135 36 G CA 0.774 45.939 45.100 0.108 0.000 0.772 36 G HN 0.607 nan 8.290 nan 0.000 0.542 37 R N 0.026 120.383 120.500 -0.240 0.000 2.061 37 R HA -0.004 4.335 4.340 -0.001 0.000 0.230 37 R C 2.658 178.997 176.300 0.066 0.000 1.140 37 R CA 1.608 57.643 56.100 -0.110 0.000 0.940 37 R CB -0.462 29.745 30.300 -0.155 0.000 0.839 37 R HN 0.613 nan 8.270 nan 0.000 0.429 38 I N -1.281 119.346 120.570 0.096 0.000 2.439 38 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 38 I C 2.508 178.845 176.117 0.366 0.000 1.139 38 I CA 1.277 62.720 61.300 0.239 0.000 1.438 38 I CB -0.427 37.682 38.000 0.182 0.000 1.085 38 I HN 0.156 nan 8.210 nan 0.000 0.427 39 Q N 2.090 122.058 119.800 0.279 0.000 1.993 39 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 39 Q C 2.490 178.617 176.000 0.211 0.000 0.984 39 Q CA 2.986 58.954 55.803 0.274 0.000 0.837 39 Q CB -0.096 28.762 28.738 0.202 0.000 0.902 39 Q HN 0.744 nan 8.270 nan 0.000 0.423 40 S N -0.044 115.754 115.700 0.162 0.000 2.399 40 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 40 S C 1.910 176.585 174.600 0.125 0.000 1.022 40 S CA 1.129 59.403 58.200 0.124 0.000 0.983 40 S CB -0.534 62.732 63.200 0.109 0.000 0.803 40 S HN 0.442 nan 8.310 nan 0.000 0.480 41 I N -0.074 120.604 120.570 0.179 0.000 2.252 41 I HA -0.114 4.056 4.170 -0.001 0.000 0.245 41 I C 2.507 178.750 176.117 0.209 0.000 1.102 41 I CA 1.340 62.763 61.300 0.205 0.000 1.385 41 I CB -0.264 37.918 38.000 0.303 0.000 1.064 41 I HN 0.483 nan 8.210 nan 0.000 0.414 42 W N 1.036 122.305 121.300 -0.050 0.000 2.418 42 W HA -0.174 4.485 4.660 -0.001 0.000 0.292 42 W C 2.565 178.988 176.519 -0.160 0.000 1.213 42 W CA 1.085 58.295 57.345 -0.224 0.000 1.283 42 W CB 0.106 29.156 29.460 -0.683 0.000 1.119 42 W HN 0.064 nan 8.180 nan 0.000 0.542 43 S N 0.297 115.992 115.700 -0.010 0.000 2.368 43 S HA -0.225 4.245 4.470 -0.001 0.000 0.224 43 S C 1.678 176.211 174.600 -0.112 0.000 1.029 43 S CA 1.678 59.833 58.200 -0.076 0.000 0.988 43 S CB -0.335 62.868 63.200 0.005 0.000 0.838 43 S HN 0.165 nan 8.310 nan 0.000 0.462 44 R N 1.745 122.204 120.500 -0.067 0.000 2.081 44 R HA 0.063 4.402 4.340 -0.001 0.000 0.235 44 R C 1.966 178.186 176.300 -0.134 0.000 1.131 44 R CA 1.407 57.462 56.100 -0.075 0.000 0.960 44 R CB -0.907 29.373 30.300 -0.034 0.000 0.856 44 R HN 0.388 nan 8.270 nan 0.000 0.436 45 L N 0.124 121.232 121.223 -0.192 0.000 2.083 45 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 45 L C 2.548 179.232 176.870 -0.310 0.000 1.083 45 L CA 1.707 56.388 54.840 -0.265 0.000 0.752 45 L CB -0.465 41.374 42.059 -0.366 0.000 0.899 45 L HN 0.380 nan 8.230 nan 0.000 0.433 46 Q N -0.356 119.221 119.800 -0.373 0.000 2.096 46 Q HA -0.172 4.167 4.340 -0.001 0.000 0.197 46 Q C 2.070 177.960 176.000 -0.184 0.000 0.964 46 Q CA 1.070 56.688 55.803 -0.309 0.000 0.838 46 Q CB -0.009 28.521 28.738 -0.347 0.000 0.906 46 Q HN 0.513 nan 8.270 nan 0.000 0.444 47 E N 0.237 120.347 120.200 -0.150 0.000 2.085 47 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 47 E C 2.054 178.600 176.600 -0.091 0.000 0.994 47 E CA 1.769 58.110 56.400 -0.099 0.000 0.801 47 E CB -0.029 29.625 29.700 -0.077 0.000 0.743 47 E HN 0.449 nan 8.360 nan 0.000 0.453 48 T N -3.390 111.102 114.554 -0.103 0.000 3.055 48 T HA 0.137 4.487 4.350 -0.001 0.000 0.265 48 T C 1.601 176.246 174.700 -0.092 0.000 1.111 48 T CA 0.669 62.715 62.100 -0.089 0.000 1.118 48 T CB 0.430 69.244 68.868 -0.090 0.000 0.909 48 T HN 0.323 nan 8.240 nan 0.000 0.501 49 G N 0.709 109.440 108.800 -0.115 0.000 2.176 49 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.232 49 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.232 49 G C 0.573 175.404 174.900 -0.114 0.000 0.986 49 G CA 0.202 45.238 45.100 -0.108 0.000 0.643 49 G HN 0.470 nan 8.290 nan 0.000 0.522 50 L N 0.523 121.668 121.223 -0.129 0.000 2.275 50 L HA 0.201 4.541 4.340 -0.001 0.000 0.215 50 L C 3.290 180.079 176.870 -0.136 0.000 1.119 50 L CA 2.898 57.669 54.840 -0.115 0.000 0.790 50 L CB -0.765 41.227 42.059 -0.111 0.000 0.919 50 L HN 0.524 nan 8.230 nan 0.000 0.443 51 R N 0.076 120.442 120.500 -0.222 0.000 2.092 51 R HA 0.020 4.359 4.340 -0.001 0.000 0.231 51 R C 2.242 178.453 176.300 -0.148 0.000 1.119 51 R CA 1.341 57.277 56.100 -0.273 0.000 0.970 51 R CB -2.091 27.884 30.300 -0.542 0.000 0.864 51 R HN 0.462 nan 8.270 nan 0.000 0.440 52 G N -0.619 108.105 108.800 -0.127 0.000 2.598 52 G HA2 0.111 4.071 3.960 -0.001 0.000 0.215 52 G HA3 0.111 4.071 3.960 -0.001 0.000 0.215 52 G C 1.698 176.571 174.900 -0.046 0.000 1.131 52 G CA 1.176 46.232 45.100 -0.073 0.000 0.785 52 G HN 0.765 nan 8.290 nan 0.000 0.539 53 K N -0.925 119.446 120.400 -0.049 0.000 2.354 53 K HA 0.414 4.734 4.320 -0.001 0.000 0.194 53 K C 0.742 177.333 176.600 -0.015 0.000 1.045 53 K CA 0.460 56.730 56.287 -0.029 0.000 1.026 53 K CB -0.392 32.087 32.500 -0.034 0.000 0.866 53 K HN 0.319 nan 8.250 nan 0.000 0.530 54 C N 1.168 120.459 119.300 -0.015 0.000 2.358 54 C HA 0.628 5.087 4.460 -0.001 0.000 0.354 54 C C 0.081 175.091 174.990 0.033 0.000 1.183 54 C CA -0.806 58.220 59.018 0.012 0.000 2.150 54 C CB 1.357 29.114 27.740 0.029 0.000 2.361 54 C HN 0.692 nan 8.230 nan 0.000 0.535 55 E N 0.665 120.892 120.200 0.044 0.000 2.194 55 E HA 0.317 4.667 4.350 -0.001 0.000 0.284 55 E C -0.841 175.816 176.600 0.095 0.000 1.035 55 E CA 0.008 56.443 56.400 0.058 0.000 0.836 55 E CB 0.395 30.120 29.700 0.042 0.000 1.070 55 E HN 0.671 nan 8.360 nan 0.000 0.401 56 C N 4.727 124.097 119.300 0.117 0.000 2.463 56 C HA 0.519 4.979 4.460 -0.001 0.000 0.380 56 C C -0.040 175.022 174.990 0.120 0.000 1.264 56 C CA -0.602 58.515 59.018 0.166 0.000 2.161 56 C CB -0.549 27.323 27.740 0.219 0.000 2.515 56 C HN 0.611 nan 8.230 nan 0.000 0.565 57 I N 2.436 123.074 120.570 0.113 0.000 2.466 57 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 57 I C 0.319 176.467 176.117 0.052 0.000 1.026 57 I CA -0.262 61.082 61.300 0.073 0.000 1.078 57 I CB 1.013 39.050 38.000 0.062 0.000 1.249 57 I HN 0.521 nan 8.210 nan 0.000 0.429 58 R N 2.838 123.359 120.500 0.036 0.000 2.537 58 R HA 0.518 4.858 4.340 -0.001 0.000 0.280 58 R C 0.363 176.656 176.300 -0.010 0.000 1.058 58 R CA 0.117 56.223 56.100 0.010 0.000 1.057 58 R CB 0.629 30.934 30.300 0.009 0.000 0.973 58 R HN 0.891 nan 8.270 nan 0.000 0.438 59 G N 1.719 110.497 108.800 -0.036 0.000 2.552 59 G HA2 0.577 4.537 3.960 -0.001 0.000 0.318 59 G HA3 0.577 4.537 3.960 -0.001 0.000 0.318 59 G C -1.034 173.832 174.900 -0.056 0.000 1.240 59 G CA -0.759 44.311 45.100 -0.050 0.000 1.002 59 G HN 0.660 nan 8.290 nan 0.000 0.493 60 R N -1.123 119.339 120.500 -0.063 0.000 2.799 60 R HA 0.636 4.976 4.340 -0.001 0.000 0.270 60 R C -1.113 175.143 176.300 -0.073 0.000 1.010 60 R CA -1.077 54.984 56.100 -0.064 0.000 0.916 60 R CB 1.418 31.681 30.300 -0.062 0.000 1.228 60 R HN 0.232 nan 8.270 nan 0.000 0.469 61 K N 0.909 121.266 120.400 -0.072 0.000 2.382 61 K HA 0.303 4.623 4.320 -0.001 0.000 0.275 61 K C -0.292 176.255 176.600 -0.089 0.000 1.009 61 K CA 0.307 56.546 56.287 -0.079 0.000 0.970 61 K CB 1.147 33.606 32.500 -0.070 0.000 0.934 61 K HN 0.676 nan 8.250 nan 0.000 0.479 62 A N 2.369 125.124 122.820 -0.109 0.000 2.409 62 A HA 0.197 4.517 4.320 -0.001 0.000 0.262 62 A C 0.188 177.696 177.584 -0.127 0.000 1.113 62 A CA -0.374 51.591 52.037 -0.121 0.000 0.790 62 A CB -0.179 18.737 19.000 -0.140 0.000 1.046 62 A HN 0.804 nan 8.150 nan 0.000 0.496 63 T N 1.084 115.575 114.554 -0.104 0.000 2.900 63 T HA 0.209 4.559 4.350 -0.001 0.000 0.307 63 T C 1.082 175.722 174.700 -0.100 0.000 1.065 63 T CA -0.321 61.726 62.100 -0.089 0.000 1.105 63 T CB 0.227 69.053 68.868 -0.070 0.000 0.979 63 T HN 0.339 nan 8.240 nan 0.000 0.544 64 L N 2.142 123.314 121.223 -0.084 0.000 2.081 64 L HA -0.068 4.272 4.340 -0.001 0.000 0.212 64 L C 2.838 179.681 176.870 -0.045 0.000 1.080 64 L CA 2.382 57.177 54.840 -0.076 0.000 0.754 64 L CB -1.033 41.002 42.059 -0.040 0.000 0.893 64 L HN 0.990 nan 8.230 nan 0.000 0.433 65 E N -0.971 119.209 120.200 -0.034 0.000 2.150 65 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 65 E C 1.815 178.407 176.600 -0.013 0.000 0.985 65 E CA 1.197 57.588 56.400 -0.015 0.000 0.814 65 E CB -0.407 29.284 29.700 -0.014 0.000 0.752 65 E HN 0.531 nan 8.360 nan 0.000 0.466 66 E N 1.089 121.269 120.200 -0.034 0.000 2.051 66 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 66 E C 2.200 178.797 176.600 -0.006 0.000 0.991 66 E CA 1.341 57.724 56.400 -0.028 0.000 0.799 66 E CB -0.162 29.504 29.700 -0.058 0.000 0.748 66 E HN 0.324 nan 8.360 nan 0.000 0.449 67 L N 0.782 121.983 121.223 -0.037 0.000 2.191 67 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 67 L C 2.212 179.165 176.870 0.138 0.000 1.103 67 L CA 0.982 55.830 54.840 0.013 0.000 0.769 67 L CB -0.268 41.666 42.059 -0.209 0.000 0.908 67 L HN 0.141 nan 8.230 nan 0.000 0.438 68 Q N -0.595 119.253 119.800 0.080 0.000 2.482 68 Q HA -0.088 4.252 4.340 -0.001 0.000 0.209 68 Q C 1.947 177.976 176.000 0.048 0.000 0.961 68 Q CA 1.241 57.099 55.803 0.093 0.000 0.945 68 Q CB 0.052 28.827 28.738 0.062 0.000 1.012 68 Q HN 0.623 nan 8.270 nan 0.000 0.515 69 T N -3.966 110.606 114.554 0.030 0.000 3.023 69 T HA 0.008 4.357 4.350 -0.001 0.000 0.266 69 T C 1.650 176.306 174.700 -0.073 0.000 1.093 69 T CA 0.609 62.707 62.100 -0.004 0.000 1.129 69 T CB 0.150 69.029 68.868 0.018 0.000 0.899 69 T HN 0.033 nan 8.240 nan 0.000 0.491 70 V N -0.174 119.677 119.914 -0.106 0.000 3.151 70 V HA 0.259 4.378 4.120 -0.001 0.000 0.241 70 V C 0.774 176.622 176.094 -0.410 0.000 1.173 70 V CA 0.101 62.204 62.300 -0.329 0.000 1.154 70 V CB -0.087 31.463 31.823 -0.454 0.000 0.898 70 V HN 0.534 nan 8.190 nan 0.000 0.473 71 H N 0.483 119.592 119.070 0.066 0.000 2.616 71 H HA 0.522 5.077 4.556 -0.001 0.000 0.353 71 H C 0.131 175.522 175.328 0.105 0.000 1.170 71 H CA 0.048 56.161 56.048 0.108 0.000 1.212 71 H CB 1.764 31.740 29.762 0.356 0.000 1.653 71 H HN 0.336 nan 8.280 nan 0.000 0.537 72 S N 0.026 115.861 115.700 0.226 0.000 2.579 72 S HA -0.037 4.432 4.470 -0.001 0.000 0.275 72 S C 1.294 176.013 174.600 0.198 0.000 1.345 72 S CA -0.428 57.865 58.200 0.156 0.000 1.031 72 S CB 1.470 64.734 63.200 0.107 0.000 0.892 72 S HN 0.816 nan 8.310 nan 0.000 0.529 73 E N 1.954 122.227 120.200 0.121 0.000 2.049 73 E HA -0.212 4.137 4.350 -0.001 0.000 0.198 73 E C 2.230 178.893 176.600 0.105 0.000 1.007 73 E CA 1.509 57.969 56.400 0.099 0.000 0.809 73 E CB -0.661 29.073 29.700 0.056 0.000 0.749 73 E HN 0.876 nan 8.360 nan 0.000 0.450 74 A N 0.078 122.953 122.820 0.092 0.000 1.908 74 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 74 A C 1.999 179.641 177.584 0.098 0.000 1.181 74 A CA 2.099 54.174 52.037 0.065 0.000 0.627 74 A CB -0.989 18.036 19.000 0.042 0.000 0.818 74 A HN 0.524 nan 8.150 nan 0.000 0.445 75 H N -0.093 119.033 119.070 0.093 0.000 2.353 75 H HA -0.080 4.475 4.556 -0.001 0.000 0.300 75 H C 2.138 177.631 175.328 0.274 0.000 1.090 75 H CA 2.350 58.503 56.048 0.176 0.000 1.327 75 H CB -0.330 29.541 29.762 0.181 0.000 1.383 75 H HN 0.411 nan 8.280 nan 0.000 0.508 76 T N 0.851 115.573 114.554 0.281 0.000 2.746 76 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 76 T C 2.267 177.056 174.700 0.148 0.000 1.039 76 T CA 1.405 63.672 62.100 0.279 0.000 1.142 76 T CB -0.319 68.664 68.868 0.191 0.000 0.866 76 T HN 0.224 nan 8.240 nan 0.000 0.444 77 L N 0.253 121.516 121.223 0.067 0.000 2.046 77 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 77 L C 2.526 179.363 176.870 -0.054 0.000 1.077 77 L CA 1.060 55.906 54.840 0.010 0.000 0.747 77 L CB -0.571 41.484 42.059 -0.008 0.000 0.896 77 L HN 0.202 nan 8.230 nan 0.000 0.432 78 L N -1.338 119.777 121.223 -0.181 0.000 2.017 78 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 78 L C 1.543 178.048 176.870 -0.609 0.000 1.073 78 L CA 1.562 56.105 54.840 -0.496 0.000 0.745 78 L CB -0.018 41.545 42.059 -0.827 0.000 0.894 78 L HN 0.238 nan 8.230 nan 0.000 0.432 79 Y N -2.449 117.765 120.300 -0.144 0.000 2.584 79 Y HA 0.304 4.854 4.550 -0.001 0.000 0.254 79 Y C 1.645 177.787 175.900 0.402 0.000 1.177 79 Y CA 0.180 58.245 58.100 -0.057 0.000 1.216 79 Y CB 0.425 38.632 38.460 -0.422 0.000 1.172 79 Y HN 0.031 nan 8.280 nan 0.000 0.529 80 G N -0.268 108.772 108.800 0.399 0.000 2.747 80 G HA2 0.038 3.998 3.960 -0.001 0.000 0.202 80 G HA3 0.038 3.998 3.960 -0.001 0.000 0.202 80 G C 0.496 175.483 174.900 0.146 0.000 1.090 80 G CA 0.358 45.624 45.100 0.276 0.000 0.779 80 G HN 0.232 nan 8.290 nan 0.000 0.535 81 T N -1.267 113.356 114.554 0.116 0.000 2.867 81 T HA 0.539 4.889 4.350 -0.001 0.000 0.282 81 T C -0.744 174.006 174.700 0.083 0.000 1.000 81 T CA -0.794 61.346 62.100 0.067 0.000 1.042 81 T CB 2.171 71.058 68.868 0.032 0.000 0.973 81 T HN 0.030 nan 8.240 nan 0.000 0.465 82 N N 3.781 122.512 118.700 0.052 0.000 2.564 82 N HA 0.372 5.112 4.740 -0.001 0.000 0.248 82 N C -1.996 173.523 175.510 0.014 0.000 0.986 82 N CA -1.150 51.923 53.050 0.038 0.000 0.921 82 N CB 1.240 39.735 38.487 0.015 0.000 1.136 82 N HN 0.630 nan 8.380 nan 0.000 0.509 83 P HA 0.444 nan 4.420 nan 0.000 0.345 83 P C -0.182 177.116 177.300 -0.003 0.000 1.344 83 P CA -0.528 62.575 63.100 0.004 0.000 0.803 83 P CB 0.489 32.192 31.700 0.005 0.000 1.876 101 V N 2.342 122.018 119.914 -0.398 0.000 3.630 101 V HA 0.452 4.572 4.120 -0.001 0.000 0.273 101 V C -0.586 175.215 176.094 -0.487 0.000 1.248 101 V CA 0.184 62.201 62.300 -0.472 0.000 1.170 101 V CB -1.246 30.227 31.823 -0.584 0.000 0.899 101 V HN 0.412 nan 8.190 nan 0.000 0.457 102 F N -0.919 119.005 119.950 -0.043 0.000 2.380 102 F HA 0.601 5.127 4.527 -0.001 0.000 0.321 102 F C 0.299 176.111 175.800 0.020 0.000 1.103 102 F CA -0.443 57.554 58.000 -0.005 0.000 1.067 102 F CB 1.122 40.129 39.000 0.010 0.000 1.265 102 F HN -0.327 nan 8.300 nan 0.000 0.517 103 V N 0.939 121.004 119.914 0.252 0.000 3.040 103 V HA 0.513 4.632 4.120 -0.001 0.000 0.312 103 V C -0.886 175.294 176.094 0.143 0.000 1.115 103 V CA -1.120 61.267 62.300 0.146 0.000 0.998 103 V CB 2.470 34.355 31.823 0.103 0.000 1.042 103 V HN 0.670 nan 8.190 nan 0.000 0.433 104 R N 2.341 122.900 120.500 0.099 0.000 2.265 104 R HA 0.609 4.948 4.340 -0.001 0.000 0.319 104 R C -1.041 175.306 176.300 0.079 0.000 1.006 104 R CA -0.351 55.800 56.100 0.086 0.000 0.880 104 R CB 0.882 31.220 30.300 0.062 0.000 1.077 104 R HN 0.532 nan 8.270 nan 0.000 0.454 105 L N 6.178 127.456 121.223 0.092 0.000 2.468 105 L HA 0.377 4.716 4.340 -0.001 0.000 0.254 105 L C -1.226 175.681 176.870 0.062 0.000 1.171 105 L CA -1.875 53.020 54.840 0.091 0.000 0.809 105 L CB 0.774 42.916 42.059 0.139 0.000 1.155 105 L HN 0.704 nan 8.230 nan 0.000 0.473 106 P HA -0.026 nan 4.420 nan 0.000 0.242 106 P C 0.843 178.155 177.300 0.021 0.000 1.197 106 P CA 0.607 63.721 63.100 0.023 0.000 0.765 106 P CB -0.059 31.644 31.700 0.005 0.000 0.936 107 C N -3.910 115.416 119.300 0.042 0.000 2.906 107 C HA 0.726 5.186 4.460 -0.001 0.000 0.274 107 C C 1.867 176.892 174.990 0.059 0.000 1.257 107 C CA 0.291 59.337 59.018 0.046 0.000 1.695 107 C CB -0.871 26.911 27.740 0.070 0.000 1.958 107 C HN 0.362 nan 8.230 nan 0.000 0.619 108 G N 0.439 109.274 108.800 0.059 0.000 2.232 108 G HA2 0.046 4.006 3.960 -0.001 0.000 0.226 108 G HA3 0.046 4.006 3.960 -0.001 0.000 0.226 108 G C 0.538 175.472 174.900 0.057 0.000 0.996 108 G CA 0.111 45.241 45.100 0.049 0.000 0.626 108 G HN 1.156 nan 8.290 nan 0.000 0.509 109 G N -0.562 108.285 108.800 0.079 0.000 2.616 109 G HA2 0.588 4.548 3.960 -0.001 0.000 0.268 109 G HA3 0.588 4.548 3.960 -0.001 0.000 0.268 109 G C 0.154 175.106 174.900 0.087 0.000 1.213 109 G CA 0.268 45.409 45.100 0.069 0.000 0.926 109 G HN 0.979 nan 8.290 nan 0.000 0.523 110 V N 0.042 120.006 119.914 0.083 0.000 2.567 110 V HA 0.734 4.853 4.120 -0.001 0.000 0.289 110 V C 0.934 177.164 176.094 0.227 0.000 1.049 110 V CA 0.407 62.791 62.300 0.139 0.000 0.969 110 V CB 0.862 32.743 31.823 0.096 0.000 0.995 110 V HN 1.104 nan 8.190 nan 0.000 0.471 111 G N 1.651 110.624 108.800 0.290 0.000 2.766 111 G HA2 0.507 4.467 3.960 -0.001 0.000 0.288 111 G HA3 0.507 4.467 3.960 -0.001 0.000 0.288 111 G C -0.518 174.603 174.900 0.368 0.000 1.408 111 G CA -0.149 45.157 45.100 0.344 0.000 0.852 111 G HN 0.488 nan 8.290 nan 0.000 0.487 112 V N -0.530 119.559 119.914 0.291 0.000 3.477 112 V HA 0.332 4.452 4.120 -0.001 0.000 0.297 112 V C -0.244 175.876 176.094 0.044 0.000 1.433 112 V CA 0.626 63.013 62.300 0.144 0.000 1.052 112 V CB -0.019 31.878 31.823 0.124 0.000 0.895 112 V HN 0.691 nan 8.190 nan 0.000 0.438 113 D N -1.675 118.761 120.400 0.060 0.000 2.692 113 D HA 0.206 4.845 4.640 -0.001 0.000 0.303 113 D C 0.796 177.112 176.300 0.027 0.000 1.278 113 D CA 0.568 54.568 54.000 -0.001 0.000 0.852 113 D CB 2.102 42.864 40.800 -0.063 0.000 1.375 113 D HN 0.040 nan 8.370 nan 0.000 0.453 114 S N -0.345 115.349 115.700 -0.009 0.000 2.527 114 S HA 0.005 4.475 4.470 -0.001 0.000 0.222 114 S C 0.826 175.431 174.600 0.007 0.000 0.985 114 S CA 0.659 58.861 58.200 0.005 0.000 0.921 114 S CB 0.408 63.597 63.200 -0.019 0.000 0.772 114 S HN 0.341 nan 8.310 nan 0.000 0.529 115 D N 1.918 122.292 120.400 -0.043 0.000 2.490 115 D HA 0.102 4.742 4.640 -0.001 0.000 0.244 115 D C 0.776 177.153 176.300 0.129 0.000 0.979 115 D CA 1.205 55.171 54.000 -0.057 0.000 0.924 115 D CB 0.363 40.921 40.800 -0.404 0.000 1.075 115 D HN 0.533 nan 8.370 nan 0.000 0.488 116 T N 0.601 115.187 114.554 0.054 0.000 2.743 116 T HA 0.514 4.863 4.350 -0.001 0.000 0.292 116 T C 0.807 175.694 174.700 0.312 0.000 0.972 116 T CA -0.907 61.311 62.100 0.196 0.000 0.967 116 T CB 0.259 69.089 68.868 -0.064 0.000 0.926 116 T HN 0.118 nan 8.240 nan 0.000 0.459 117 I N 1.472 122.265 120.570 0.371 0.000 3.327 117 I HA 0.573 4.742 4.170 -0.001 0.000 0.280 117 I C -0.219 176.211 176.117 0.522 0.000 1.207 117 I CA -0.977 60.496 61.300 0.288 0.000 1.280 117 I CB 0.673 38.668 38.000 -0.008 0.000 1.417 117 I HN 0.788 nan 8.210 nan 0.000 0.639 118 W N 3.159 124.544 121.300 0.142 0.000 3.405 118 W HA 0.320 4.980 4.660 -0.001 0.000 0.329 118 W C -1.841 174.656 176.519 -0.036 0.000 1.142 118 W CA -0.756 56.672 57.345 0.138 0.000 1.235 118 W CB 1.636 31.284 29.460 0.314 0.000 1.341 118 W HN 0.644 nan 8.180 nan 0.000 0.481 119 N N 3.543 121.750 118.700 -0.821 0.000 2.546 119 N HA 0.160 4.899 4.740 -0.001 0.000 0.238 119 N C 0.970 175.994 175.510 -0.810 0.000 0.984 119 N CA 0.917 53.592 53.050 -0.624 0.000 0.935 119 N CB 1.650 39.867 38.487 -0.450 0.000 1.122 119 N HN 0.744 nan 8.380 nan 0.000 0.510 120 E N 2.368 122.309 120.200 -0.432 0.000 2.333 120 E HA -0.119 4.230 4.350 -0.001 0.000 0.200 120 E C 1.440 177.892 176.600 -0.247 0.000 1.010 120 E CA 1.701 57.985 56.400 -0.193 0.000 0.841 120 E CB -0.177 29.427 29.700 -0.159 0.000 0.757 120 E HN 0.494 nan 8.360 nan 0.000 0.508 121 V N -0.712 118.964 119.914 -0.397 0.000 2.581 121 V HA 0.068 4.188 4.120 -0.001 0.000 0.240 121 V C 1.566 177.292 176.094 -0.614 0.000 1.054 121 V CA 1.338 63.312 62.300 -0.543 0.000 1.076 121 V CB -0.150 31.207 31.823 -0.777 0.000 0.748 121 V HN 0.751 nan 8.190 nan 0.000 0.474 122 H N -1.452 117.461 119.070 -0.261 0.000 2.784 122 H HA 0.324 4.879 4.556 -0.001 0.000 0.273 122 H C 1.910 177.071 175.328 -0.278 0.000 1.112 122 H CA 0.429 56.343 56.048 -0.224 0.000 1.162 122 H CB 0.849 30.507 29.762 -0.174 0.000 1.586 122 H HN 0.198 nan 8.280 nan 0.000 0.548 123 S N 0.408 115.844 115.700 -0.440 0.000 2.398 123 S HA 0.016 4.486 4.470 -0.001 0.000 0.220 123 S C 2.437 176.775 174.600 -0.437 0.000 1.046 123 S CA 0.652 58.485 58.200 -0.611 0.000 0.953 123 S CB -0.060 62.164 63.200 -1.626 0.000 0.856 123 S HN 0.519 nan 8.310 nan 0.000 0.506 124 A N 1.728 124.389 122.820 -0.265 0.000 1.903 124 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 124 A C 2.243 179.857 177.584 0.050 0.000 1.191 124 A CA 2.144 54.267 52.037 0.143 0.000 0.638 124 A CB -1.581 17.566 19.000 0.244 0.000 0.823 124 A HN 0.526 nan 8.150 nan 0.000 0.451 125 G N -0.862 107.924 108.800 -0.023 0.000 2.433 125 G HA2 0.001 3.960 3.960 -0.001 0.000 0.216 125 G HA3 0.001 3.960 3.960 -0.001 0.000 0.216 125 G C 1.797 176.663 174.900 -0.055 0.000 1.186 125 G CA 1.622 46.703 45.100 -0.032 0.000 0.779 125 G HN 0.930 nan 8.290 nan 0.000 0.543 126 A N 0.973 123.744 122.820 -0.082 0.000 1.978 126 A HA 0.253 4.572 4.320 -0.001 0.000 0.220 126 A C 2.755 180.267 177.584 -0.120 0.000 1.170 126 A CA 2.306 54.276 52.037 -0.112 0.000 0.636 126 A CB -0.631 18.304 19.000 -0.109 0.000 0.810 126 A HN 0.790 nan 8.150 nan 0.000 0.448 127 A N -0.495 122.267 122.820 -0.096 0.000 1.929 127 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 127 A C 2.216 179.862 177.584 0.104 0.000 1.176 127 A CA 1.261 53.323 52.037 0.041 0.000 0.628 127 A CB -0.349 18.749 19.000 0.163 0.000 0.816 127 A HN 0.515 nan 8.150 nan 0.000 0.444 128 R N -1.244 119.268 120.500 0.020 0.000 2.148 128 R HA 0.010 4.349 4.340 -0.001 0.000 0.223 128 R C 1.961 178.213 176.300 -0.080 0.000 1.088 128 R CA 1.002 57.046 56.100 -0.093 0.000 0.985 128 R CB -0.323 29.904 30.300 -0.121 0.000 0.880 128 R HN 0.463 nan 8.270 nan 0.000 0.451 129 L N 0.528 121.708 121.223 -0.071 0.000 2.044 129 L HA -0.014 4.326 4.340 -0.001 0.000 0.205 129 L C 2.242 179.061 176.870 -0.085 0.000 1.075 129 L CA 1.776 56.564 54.840 -0.087 0.000 0.747 129 L CB -0.648 41.348 42.059 -0.106 0.000 0.903 129 L HN 0.099 nan 8.230 nan 0.000 0.435 130 A N -1.074 121.701 122.820 -0.075 0.000 1.958 130 A HA -0.214 4.105 4.320 -0.001 0.000 0.221 130 A C 2.243 179.809 177.584 -0.029 0.000 1.178 130 A CA 2.374 54.374 52.037 -0.061 0.000 0.642 130 A CB -1.149 17.831 19.000 -0.033 0.000 0.816 130 A HN 0.332 nan 8.150 nan 0.000 0.453 131 V N -0.442 119.467 119.914 -0.007 0.000 2.283 131 V HA -0.103 4.016 4.120 -0.001 0.000 0.243 131 V C 2.862 178.942 176.094 -0.024 0.000 1.039 131 V CA 1.825 64.127 62.300 0.004 0.000 1.016 131 V CB -1.562 30.259 31.823 -0.003 0.000 0.650 131 V HN 0.597 nan 8.190 nan 0.000 0.449 132 G N -0.817 107.951 108.800 -0.054 0.000 2.440 132 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 132 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 132 G C 1.756 176.626 174.900 -0.050 0.000 1.154 132 G CA 1.462 46.525 45.100 -0.062 0.000 0.767 132 G HN 0.525 nan 8.290 nan 0.000 0.552 133 C N -0.094 119.172 119.300 -0.057 0.000 2.413 133 C HA -0.015 4.445 4.460 -0.001 0.000 0.276 133 C C 2.555 177.529 174.990 -0.028 0.000 1.248 133 C CA 0.657 59.643 59.018 -0.053 0.000 1.742 133 C CB -0.813 26.876 27.740 -0.085 0.000 2.017 133 C HN 0.236 nan 8.230 nan 0.000 0.481 134 V N 0.754 120.653 119.914 -0.025 0.000 3.416 134 V HA 0.077 4.197 4.120 -0.001 0.000 0.334 134 V C 1.183 177.305 176.094 0.047 0.000 1.271 134 V CA 0.863 63.160 62.300 -0.005 0.000 1.274 134 V CB -0.524 31.285 31.823 -0.023 0.000 1.153 134 V HN 0.498 nan 8.190 nan 0.000 0.433 135 V N -1.878 118.066 119.914 0.051 0.000 3.350 135 V HA 0.134 4.253 4.120 -0.001 0.000 0.246 135 V C 2.083 178.252 176.094 0.125 0.000 1.363 135 V CA 0.269 62.635 62.300 0.110 0.000 1.162 135 V CB 0.694 32.519 31.823 0.003 0.000 0.947 135 V HN 0.386 nan 8.190 nan 0.000 0.454 136 E N 0.777 121.004 120.200 0.046 0.000 2.006 136 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 136 E C 2.238 178.899 176.600 0.102 0.000 0.993 136 E CA 1.221 57.653 56.400 0.053 0.000 0.808 136 E CB -0.382 29.326 29.700 0.013 0.000 0.764 136 E HN 0.358 nan 8.360 nan 0.000 0.449 137 L N 1.056 122.321 121.223 0.070 0.000 2.021 137 L HA -0.241 4.099 4.340 -0.001 0.000 0.215 137 L C 2.507 179.427 176.870 0.084 0.000 1.074 137 L CA 1.370 56.249 54.840 0.065 0.000 0.760 137 L CB -0.324 41.758 42.059 0.038 0.000 0.889 137 L HN 0.023 nan 8.230 nan 0.000 0.433 138 V N -0.638 119.342 119.914 0.110 0.000 2.261 138 V HA -0.330 3.789 4.120 -0.001 0.000 0.246 138 V C 2.211 178.367 176.094 0.102 0.000 1.047 138 V CA 2.085 64.445 62.300 0.100 0.000 1.015 138 V CB -0.686 31.213 31.823 0.128 0.000 0.642 138 V HN 0.266 nan 8.190 nan 0.000 0.446 139 F N 0.391 120.349 119.950 0.012 0.000 2.171 139 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 139 F C 2.378 178.193 175.800 0.024 0.000 1.090 139 F CA 1.448 59.459 58.000 0.018 0.000 1.293 139 F CB -0.401 38.609 39.000 0.016 0.000 1.013 139 F HN 0.047 nan 8.300 nan 0.000 0.486 140 K N -0.299 120.212 120.400 0.185 0.000 2.097 140 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 140 K C 2.065 178.707 176.600 0.070 0.000 1.050 140 K CA 1.323 57.679 56.287 0.114 0.000 0.938 140 K CB -0.424 32.129 32.500 0.089 0.000 0.718 140 K HN 0.115 nan 8.250 nan 0.000 0.442 141 V N 1.086 121.026 119.914 0.043 0.000 2.283 141 V HA -0.178 3.942 4.120 -0.001 0.000 0.243 141 V C 2.252 178.358 176.094 0.019 0.000 1.039 141 V CA 1.969 64.278 62.300 0.015 0.000 1.016 141 V CB -0.529 31.294 31.823 0.000 0.000 0.650 141 V HN 0.314 nan 8.190 nan 0.000 0.449 142 A N -1.243 121.563 122.820 -0.024 0.000 2.125 142 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 142 A C 2.333 179.892 177.584 -0.041 0.000 1.156 142 A CA 2.186 54.183 52.037 -0.067 0.000 0.671 142 A CB -0.613 18.274 19.000 -0.189 0.000 0.794 142 A HN 0.467 nan 8.150 nan 0.000 0.459 143 T N -2.395 112.161 114.554 0.003 0.000 3.051 143 T HA 0.352 4.702 4.350 -0.001 0.000 0.255 143 T C 1.324 176.068 174.700 0.073 0.000 1.085 143 T CA 1.611 63.734 62.100 0.039 0.000 1.109 143 T CB -0.040 68.879 68.868 0.084 0.000 0.921 143 T HN 1.299 nan 8.240 nan 0.000 0.488 144 G N 0.815 109.682 108.800 0.111 0.000 2.231 144 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.206 144 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.206 144 G C 0.672 175.725 174.900 0.256 0.000 0.996 144 G CA 0.512 45.724 45.100 0.186 0.000 0.645 144 G HN 0.502 nan 8.290 nan 0.000 0.498 145 E N -0.343 119.960 120.200 0.171 0.000 2.268 145 E HA 0.215 4.565 4.350 -0.001 0.000 0.195 145 E C 0.798 177.483 176.600 0.141 0.000 0.995 145 E CA 0.593 57.091 56.400 0.162 0.000 0.836 145 E CB 0.006 29.771 29.700 0.108 0.000 0.763 145 E HN 0.568 nan 8.360 nan 0.000 0.491 146 L N -0.628 120.624 121.223 0.048 0.000 2.376 146 L HA 0.282 4.621 4.340 -0.001 0.000 0.258 146 L C 0.694 177.279 176.870 -0.475 0.000 1.013 146 L CA -0.800 53.908 54.840 -0.220 0.000 0.822 146 L CB 1.743 43.733 42.059 -0.115 0.000 1.388 146 L HN -0.250 nan 8.230 nan 0.000 0.413 147 K N 0.795 120.649 120.400 -0.911 0.000 1.991 147 K HA 0.055 4.375 4.320 -0.001 0.000 0.207 147 K C 0.047 176.515 176.600 -0.220 0.000 1.045 147 K CA 1.164 57.005 56.287 -0.743 0.000 0.937 147 K CB 0.287 32.351 32.500 -0.726 0.000 0.720 147 K HN 0.820 nan 8.250 nan 0.000 0.438 148 N N -2.138 116.466 118.700 -0.161 0.000 3.179 148 N HA 0.361 5.100 4.740 -0.001 0.000 0.250 148 N C -1.150 174.360 175.510 -0.001 0.000 1.507 148 N CA -1.021 52.005 53.050 -0.039 0.000 0.883 148 N CB 1.716 40.206 38.487 0.007 0.000 1.435 148 N HN 0.132 nan 8.380 nan 0.000 0.532 149 G N -0.616 108.219 108.800 0.059 0.000 2.698 149 G HA2 0.571 4.530 3.960 -0.001 0.000 0.293 149 G HA3 0.571 4.530 3.960 -0.001 0.000 0.293 149 G C -2.447 172.573 174.900 0.199 0.000 1.437 149 G CA -0.631 44.536 45.100 0.111 0.000 0.852 149 G HN 0.437 nan 8.290 nan 0.000 0.499 150 F N 1.622 121.616 119.950 0.073 0.000 2.477 150 F HA 0.706 5.233 4.527 -0.001 0.000 0.335 150 F C 0.138 176.004 175.800 0.110 0.000 1.130 150 F CA -0.906 57.151 58.000 0.095 0.000 0.948 150 F CB 1.956 41.035 39.000 0.131 0.000 1.154 150 F HN 0.695 nan 8.300 nan 0.000 0.439 151 A N 6.211 128.748 122.820 -0.472 0.000 2.294 151 A HA 0.580 4.899 4.320 -0.001 0.000 0.316 151 A C -1.011 176.285 177.584 -0.480 0.000 1.359 151 A CA -0.588 51.254 52.037 -0.325 0.000 0.956 151 A CB 0.099 18.966 19.000 -0.221 0.000 1.155 151 A HN 0.559 nan 8.150 nan 0.000 0.544 152 V N 3.967 123.804 119.914 -0.128 0.000 2.381 152 V HA 0.290 4.409 4.120 -0.001 0.000 0.257 152 V C -0.006 176.057 176.094 -0.051 0.000 1.057 152 V CA 0.214 62.542 62.300 0.047 0.000 1.013 152 V CB 0.144 32.209 31.823 0.404 0.000 1.069 152 V HN 0.590 nan 8.190 nan 0.000 0.484 153 V N 6.582 126.434 119.914 -0.103 0.000 2.851 153 V HA 0.695 4.815 4.120 -0.001 0.000 0.307 153 V C -0.357 175.682 176.094 -0.091 0.000 1.129 153 V CA -0.820 61.402 62.300 -0.130 0.000 0.932 153 V CB 2.539 34.277 31.823 -0.143 0.000 1.024 153 V HN 1.017 nan 8.190 nan 0.000 0.426 154 R N 4.846 125.290 120.500 -0.093 0.000 2.707 154 R HA 0.717 5.057 4.340 -0.001 0.000 0.272 154 R C -3.226 173.022 176.300 -0.087 0.000 1.011 154 R CA -1.749 54.319 56.100 -0.052 0.000 0.893 154 R CB 2.581 32.867 30.300 -0.024 0.000 1.233 154 R HN 0.423 nan 8.270 nan 0.000 0.464 155 P HA 0.226 nan 4.420 nan 0.000 0.274 155 P C -2.395 174.964 177.300 0.097 0.000 1.246 155 P CA -1.329 61.793 63.100 0.037 0.000 0.795 155 P CB 0.269 32.016 31.700 0.077 0.000 1.006 156 P HA 0.046 nan 4.420 nan 0.000 0.273 156 P C 0.575 177.983 177.300 0.181 0.000 1.258 156 P CA 0.325 63.515 63.100 0.150 0.000 0.802 156 P CB 0.185 32.028 31.700 0.239 0.000 1.040 157 G N -1.499 107.412 108.800 0.186 0.000 2.512 157 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.193 157 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.193 157 G C 1.024 176.023 174.900 0.164 0.000 1.278 157 G CA 0.344 45.552 45.100 0.180 0.000 0.722 157 G HN 0.715 nan 8.290 nan 0.000 0.925 158 H N -1.254 117.767 119.070 -0.082 0.000 2.543 158 H HA 0.128 4.683 4.556 -0.001 0.000 0.286 158 H C 1.755 176.933 175.328 -0.251 0.000 1.037 158 H CA 1.028 56.971 56.048 -0.174 0.000 1.250 158 H CB -0.086 29.556 29.762 -0.200 0.000 1.373 158 H HN 0.316 nan 8.280 nan 0.000 0.580 159 H N 0.683 119.602 119.070 -0.252 0.000 2.562 159 H HA 0.373 4.929 4.556 -0.001 0.000 0.267 159 H C 0.844 176.060 175.328 -0.187 0.000 0.959 159 H CA 0.446 56.321 56.048 -0.289 0.000 1.204 159 H CB 0.121 29.744 29.762 -0.230 0.000 1.430 159 H HN 0.506 nan 8.280 nan 0.000 0.545 160 A N 1.805 124.620 122.820 -0.009 0.000 2.451 160 A HA 0.171 4.490 4.320 -0.001 0.000 0.266 160 A C 0.414 178.007 177.584 0.016 0.000 1.119 160 A CA -0.094 51.935 52.037 -0.013 0.000 0.786 160 A CB 0.367 19.400 19.000 0.055 0.000 1.061 160 A HN 0.316 nan 8.150 nan 0.000 0.503 161 E N 0.930 121.078 120.200 -0.087 0.000 2.302 161 E HA 0.157 4.507 4.350 -0.001 0.000 0.255 161 E C 0.629 177.158 176.600 -0.119 0.000 1.099 161 E CA -0.827 55.492 56.400 -0.135 0.000 0.929 161 E CB 0.565 30.162 29.700 -0.171 0.000 1.203 161 E HN 0.765 nan 8.360 nan 0.000 0.459 162 E N 0.162 120.257 120.200 -0.174 0.000 2.132 162 E HA -0.257 4.092 4.350 -0.001 0.000 0.218 162 E C 0.750 177.249 176.600 -0.168 0.000 1.058 162 E CA 2.178 58.491 56.400 -0.145 0.000 0.882 162 E CB -0.050 29.571 29.700 -0.132 0.000 0.774 162 E HN 0.271 nan 8.360 nan 0.000 0.467 163 S N -1.241 114.298 115.700 -0.270 0.000 2.960 163 S HA 0.125 4.595 4.470 -0.001 0.000 0.256 163 S C -0.509 173.902 174.600 -0.314 0.000 1.017 163 S CA -0.262 57.760 58.200 -0.297 0.000 1.144 163 S CB 1.568 64.719 63.200 -0.081 0.000 1.109 163 S HN -0.007 nan 8.310 nan 0.000 0.638 164 T N 4.719 119.040 114.554 -0.389 0.000 2.890 164 T HA 0.444 4.794 4.350 -0.001 0.000 0.295 164 T C -3.066 171.467 174.700 -0.279 0.000 0.993 164 T CA -1.498 60.455 62.100 -0.245 0.000 0.979 164 T CB 2.228 70.990 68.868 -0.177 0.000 0.967 164 T HN -0.060 nan 8.240 nan 0.000 0.441 165 P HA 0.558 nan 4.420 nan 0.000 0.282 165 P C -0.669 176.442 177.300 -0.314 0.000 1.249 165 P CA -0.635 62.235 63.100 -0.383 0.000 0.806 165 P CB 0.866 32.192 31.700 -0.624 0.000 0.984 166 M N -2.230 117.180 119.600 -0.316 0.000 2.918 166 M HA 0.509 4.988 4.480 -0.001 0.000 0.272 166 M C -0.042 176.092 176.300 -0.276 0.000 1.082 166 M CA -0.287 54.861 55.300 -0.254 0.000 0.799 166 M CB 0.865 33.379 32.600 -0.142 0.000 1.659 166 M HN 0.447 nan 8.290 nan 0.000 0.533 167 G N 1.244 109.777 108.800 -0.444 0.000 2.390 167 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.299 167 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.299 167 G C 0.073 174.637 174.900 -0.560 0.000 1.002 167 G CA 0.945 45.566 45.100 -0.799 0.000 0.979 167 G HN 1.564 nan 8.290 nan 0.000 0.513 168 F N -4.656 115.205 119.950 -0.149 0.000 2.794 168 F HA -0.296 4.231 4.527 -0.001 0.000 0.335 168 F C 1.344 177.045 175.800 -0.165 0.000 0.653 168 F CA 0.331 58.283 58.000 -0.079 0.000 1.266 168 F CB -2.190 36.867 39.000 0.095 0.000 1.666 168 F HN 0.500 nan 8.300 nan 0.000 0.314 169 C N 0.034 119.234 119.300 -0.166 0.000 2.376 169 C HA 0.581 5.040 4.460 -0.001 0.000 0.335 169 C C 1.228 175.922 174.990 -0.494 0.000 1.229 169 C CA -0.257 58.678 59.018 -0.139 0.000 1.867 169 C CB 0.777 28.545 27.740 0.047 0.000 2.319 169 C HN 0.369 nan 8.230 nan 0.000 0.515 170 Y N -0.804 119.423 120.300 -0.123 0.000 2.652 170 Y HA 0.423 4.973 4.550 -0.001 0.000 0.275 170 Y C 0.236 175.686 175.900 -0.750 0.000 1.133 170 Y CA -0.019 57.800 58.100 -0.468 0.000 1.246 170 Y CB 0.246 38.430 38.460 -0.460 0.000 1.334 170 Y HN 0.513 nan 8.280 nan 0.000 0.493 171 F N 0.356 120.387 119.950 0.134 0.000 2.557 171 F HA 0.280 4.806 4.527 -0.001 0.000 0.316 171 F C -0.233 175.711 175.800 0.239 0.000 1.141 171 F CA -1.149 56.900 58.000 0.082 0.000 0.922 171 F CB 1.292 40.328 39.000 0.060 0.000 1.194 171 F HN -0.195 nan 8.300 nan 0.000 0.443 172 N N 1.852 120.904 118.700 0.588 0.000 2.498 172 N HA 0.025 4.765 4.740 -0.001 0.000 0.277 172 N C 0.684 176.334 175.510 0.233 0.000 1.208 172 N CA -0.153 53.075 53.050 0.296 0.000 1.029 172 N CB 0.538 39.116 38.487 0.152 0.000 1.403 172 N HN 0.621 nan 8.380 nan 0.000 0.500 173 S N 1.325 117.139 115.700 0.191 0.000 2.365 173 S HA -0.171 4.299 4.470 -0.001 0.000 0.225 173 S C 1.924 176.584 174.600 0.100 0.000 1.039 173 S CA 0.856 59.131 58.200 0.126 0.000 1.033 173 S CB -0.078 63.167 63.200 0.075 0.000 0.887 173 S HN 0.403 nan 8.310 nan 0.000 0.447 174 V N 1.895 121.858 119.914 0.082 0.000 2.343 174 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 174 V C 2.649 178.829 176.094 0.142 0.000 1.051 174 V CA 1.705 64.051 62.300 0.077 0.000 1.036 174 V CB -1.126 30.721 31.823 0.040 0.000 0.654 174 V HN 0.575 nan 8.190 nan 0.000 0.451 175 A N -0.696 122.223 122.820 0.164 0.000 2.015 175 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 175 A C 2.306 180.006 177.584 0.194 0.000 1.163 175 A CA 1.743 53.922 52.037 0.237 0.000 0.646 175 A CB -0.394 18.626 19.000 0.033 0.000 0.806 175 A HN 0.366 nan 8.150 nan 0.000 0.448 176 V N -0.321 119.675 119.914 0.137 0.000 2.346 176 V HA -0.160 3.960 4.120 -0.001 0.000 0.244 176 V C 3.040 179.228 176.094 0.157 0.000 1.037 176 V CA 1.636 64.010 62.300 0.122 0.000 1.029 176 V CB -1.246 30.643 31.823 0.110 0.000 0.663 176 V HN 0.575 nan 8.190 nan 0.000 0.454 177 A N 0.388 123.303 122.820 0.159 0.000 1.892 177 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 177 A C 2.448 180.142 177.584 0.183 0.000 1.188 177 A CA 2.527 54.681 52.037 0.194 0.000 0.631 177 A CB -0.966 18.121 19.000 0.145 0.000 0.822 177 A HN 0.584 nan 8.150 nan 0.000 0.447 178 A N -0.463 122.455 122.820 0.164 0.000 1.865 178 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 178 A C 2.125 179.824 177.584 0.191 0.000 1.191 178 A CA 1.962 54.080 52.037 0.134 0.000 0.623 178 A CB -0.487 18.591 19.000 0.130 0.000 0.826 178 A HN 0.386 nan 8.150 nan 0.000 0.444 179 K N -0.410 120.165 120.400 0.291 0.000 2.152 179 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 179 K C 1.892 178.596 176.600 0.174 0.000 1.048 179 K CA 1.221 57.648 56.287 0.233 0.000 0.933 179 K CB -0.511 32.080 32.500 0.152 0.000 0.721 179 K HN 0.583 nan 8.250 nan 0.000 0.447 180 L N 0.374 121.721 121.223 0.206 0.000 2.131 180 L HA -0.080 4.260 4.340 -0.001 0.000 0.206 180 L C 2.358 179.425 176.870 0.327 0.000 1.087 180 L CA 0.497 55.505 54.840 0.280 0.000 0.767 180 L CB -0.339 41.925 42.059 0.342 0.000 0.917 180 L HN 0.082 nan 8.230 nan 0.000 0.441 181 L N -0.567 120.745 121.223 0.149 0.000 2.131 181 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 181 L C 2.727 179.589 176.870 -0.014 0.000 1.092 181 L CA 1.232 56.009 54.840 -0.105 0.000 0.759 181 L CB -0.473 41.472 42.059 -0.190 0.000 0.903 181 L HN 0.386 nan 8.230 nan 0.000 0.435 182 Q N -0.458 119.370 119.800 0.047 0.000 2.050 182 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 182 Q C 2.170 178.206 176.000 0.061 0.000 0.980 182 Q CA 1.575 57.407 55.803 0.049 0.000 0.840 182 Q CB -0.090 28.696 28.738 0.080 0.000 0.898 182 Q HN 0.588 nan 8.270 nan 0.000 0.424 183 Q N -0.648 119.209 119.800 0.095 0.000 2.204 183 Q HA 0.015 4.354 4.340 -0.001 0.000 0.198 183 Q C 2.054 178.117 176.000 0.104 0.000 0.946 183 Q CA 0.463 56.319 55.803 0.089 0.000 0.859 183 Q CB 0.393 29.182 28.738 0.086 0.000 0.946 183 Q HN 0.161 nan 8.270 nan 0.000 0.474 184 R N 0.324 120.926 120.500 0.171 0.000 2.036 184 R HA 0.078 4.417 4.340 -0.001 0.000 0.216 184 R C 2.158 178.549 176.300 0.151 0.000 1.241 184 R CA 0.703 56.925 56.100 0.204 0.000 0.964 184 R CB -0.922 29.613 30.300 0.392 0.000 0.828 184 R HN 0.198 nan 8.270 nan 0.000 0.468 185 L N 1.765 123.071 121.223 0.137 0.000 2.456 185 L HA -0.043 4.297 4.340 -0.001 0.000 0.224 185 L C 0.854 177.721 176.870 -0.006 0.000 1.148 185 L CA 0.477 55.330 54.840 0.022 0.000 0.825 185 L CB -0.191 41.792 42.059 -0.126 0.000 0.937 185 L HN 0.397 nan 8.230 nan 0.000 0.450 186 S N -0.386 115.319 115.700 0.007 0.000 3.682 186 S HA -0.131 4.338 4.470 -0.001 0.000 0.354 186 S C 0.271 174.859 174.600 -0.021 0.000 1.034 186 S CA -0.026 58.176 58.200 0.002 0.000 1.084 186 S CB -1.327 61.879 63.200 0.010 0.000 0.903 186 S HN 0.140 nan 8.310 nan 0.000 0.470 187 V N 2.053 121.941 119.914 -0.043 0.000 2.572 187 V HA 0.237 4.357 4.120 -0.001 0.000 0.291 187 V C 1.442 177.512 176.094 -0.040 0.000 1.039 187 V CA 0.767 63.036 62.300 -0.052 0.000 1.055 187 V CB 1.454 33.230 31.823 -0.078 0.000 0.969 187 V HN 0.546 nan 8.190 nan 0.000 0.482 188 S N 3.059 118.732 115.700 -0.045 0.000 2.388 188 S HA 0.113 4.583 4.470 -0.001 0.000 0.223 188 S C 0.782 175.346 174.600 -0.061 0.000 1.034 188 S CA 0.774 58.942 58.200 -0.053 0.000 0.963 188 S CB 0.069 63.231 63.200 -0.064 0.000 0.827 188 S HN 0.739 nan 8.310 nan 0.000 0.481 189 K N 1.080 121.440 120.400 -0.067 0.000 2.463 189 K HA 0.478 4.797 4.320 -0.001 0.000 0.255 189 K C -1.683 174.967 176.600 0.083 0.000 0.942 189 K CA -0.376 55.888 56.287 -0.037 0.000 0.814 189 K CB 1.777 34.087 32.500 -0.316 0.000 1.122 189 K HN 0.141 nan 8.250 nan 0.000 0.425 190 I N 2.961 123.626 120.570 0.158 0.000 2.530 190 I HA 0.377 4.546 4.170 -0.001 0.000 0.297 190 I C -0.743 175.437 176.117 0.104 0.000 1.011 190 I CA -0.866 60.480 61.300 0.077 0.000 1.107 190 I CB 1.717 39.678 38.000 -0.065 0.000 1.285 190 I HN 0.331 nan 8.210 nan 0.000 0.436 191 L N 6.905 128.156 121.223 0.045 0.000 2.376 191 L HA 0.629 4.969 4.340 -0.001 0.000 0.275 191 L C -1.363 175.460 176.870 -0.078 0.000 0.987 191 L CA -0.395 54.415 54.840 -0.050 0.000 0.828 191 L CB 1.480 43.542 42.059 0.005 0.000 1.249 191 L HN 0.581 nan 8.230 nan 0.000 0.409 192 I N 5.805 126.320 120.570 -0.092 0.000 2.328 192 I HA 0.323 4.492 4.170 -0.001 0.000 0.287 192 I C -0.113 175.942 176.117 -0.104 0.000 1.012 192 I CA -0.663 60.619 61.300 -0.029 0.000 1.195 192 I CB 1.818 39.899 38.000 0.134 0.000 1.350 192 I HN 0.255 nan 8.210 nan 0.000 0.464 193 V N 5.390 125.226 119.914 -0.130 0.000 2.407 193 V HA 0.264 4.383 4.120 -0.001 0.000 0.278 193 V C -0.258 175.746 176.094 -0.150 0.000 1.037 193 V CA -0.263 61.942 62.300 -0.158 0.000 0.900 193 V CB 1.653 33.419 31.823 -0.095 0.000 0.983 193 V HN 0.627 nan 8.190 nan 0.000 0.459 194 D N 5.039 125.384 120.400 -0.092 0.000 2.471 194 D HA 0.267 4.907 4.640 -0.001 0.000 0.245 194 D C -0.240 176.210 176.300 0.251 0.000 1.116 194 D CA -0.607 53.406 54.000 0.021 0.000 0.853 194 D CB 1.382 42.281 40.800 0.165 0.000 1.123 194 D HN 0.605 nan 8.370 nan 0.000 0.540 195 W N 3.952 125.397 121.300 0.241 0.000 2.653 195 W HA 0.374 5.033 4.660 -0.001 0.000 0.391 195 W C -0.149 176.597 176.519 0.377 0.000 0.962 195 W CA -1.021 56.570 57.345 0.410 0.000 1.900 195 W CB -0.823 28.981 29.460 0.574 0.000 1.176 195 W HN 0.106 nan 8.180 nan 0.000 0.582 196 D N 1.319 122.026 120.400 0.513 0.000 2.423 196 D HA -0.100 4.540 4.640 -0.001 0.000 0.238 196 D C 1.251 177.874 176.300 0.538 0.000 1.142 196 D CA 0.267 54.520 54.000 0.422 0.000 0.884 196 D CB 2.453 43.394 40.800 0.236 0.000 1.199 196 D HN 0.019 nan 8.370 nan 0.000 0.438 197 V N 3.652 123.825 119.914 0.433 0.000 2.720 197 V HA -0.178 3.941 4.120 -0.001 0.000 0.256 197 V C 0.327 176.612 176.094 0.320 0.000 1.082 197 V CA 1.563 64.037 62.300 0.290 0.000 1.101 197 V CB -0.603 31.219 31.823 -0.002 0.000 0.693 197 V HN 0.503 nan 8.190 nan 0.000 0.479 198 H N -0.993 118.466 119.070 0.649 0.000 2.488 198 H HA 0.365 4.921 4.556 -0.001 0.000 0.347 198 H C 0.246 175.955 175.328 0.636 0.000 1.174 198 H CA -0.494 55.982 56.048 0.714 0.000 1.307 198 H CB 0.382 30.609 29.762 0.774 0.000 1.517 198 H HN 0.343 nan 8.280 nan 0.000 0.554 199 H N 0.894 120.226 119.070 0.437 0.000 2.764 199 H HA 0.097 4.653 4.556 -0.001 0.000 0.341 199 H C 0.274 175.707 175.328 0.175 0.000 1.072 199 H CA -0.444 55.664 56.048 0.100 0.000 1.444 199 H CB 0.576 30.115 29.762 -0.372 0.000 1.458 199 H HN 0.919 nan 8.280 nan 0.000 0.572 200 G N 5.156 113.854 108.800 -0.169 0.000 3.064 200 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.286 200 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.286 200 G C 1.161 175.662 174.900 -0.666 0.000 0.834 200 G CA -0.439 44.494 45.100 -0.277 0.000 1.856 200 G HN 0.858 nan 8.290 nan 0.000 0.559 201 N N 1.831 120.159 118.700 -0.620 0.000 2.149 201 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 201 N C 2.077 177.389 175.510 -0.330 0.000 1.019 201 N CA 1.527 54.316 53.050 -0.436 0.000 0.857 201 N CB -0.526 37.827 38.487 -0.224 0.000 0.997 201 N HN 0.338 nan 8.380 nan 0.000 0.426 202 G N 0.830 109.457 108.800 -0.289 0.000 2.453 202 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.215 202 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.215 202 G C 1.505 176.233 174.900 -0.287 0.000 1.201 202 G CA 1.857 46.815 45.100 -0.235 0.000 0.784 202 G HN 0.445 nan 8.290 nan 0.000 0.545 203 T N 0.292 114.651 114.554 -0.325 0.000 2.833 203 T HA -0.127 4.223 4.350 -0.001 0.000 0.269 203 T C 2.210 176.586 174.700 -0.541 0.000 1.054 203 T CA 1.560 63.434 62.100 -0.376 0.000 1.135 203 T CB -0.158 68.481 68.868 -0.381 0.000 0.869 203 T HN 0.453 nan 8.240 nan 0.000 0.466 204 Q N 0.892 120.290 119.800 -0.671 0.000 1.990 204 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 204 Q C 2.546 178.495 176.000 -0.085 0.000 0.980 204 Q CA 1.292 56.896 55.803 -0.331 0.000 0.832 204 Q CB -0.200 28.484 28.738 -0.090 0.000 0.897 204 Q HN 0.546 nan 8.270 nan 0.000 0.427 205 Q N -0.302 119.390 119.800 -0.179 0.000 2.152 205 Q HA -0.229 4.111 4.340 -0.001 0.000 0.206 205 Q C 1.817 177.711 176.000 -0.177 0.000 0.985 205 Q CA 1.604 57.312 55.803 -0.158 0.000 0.863 205 Q CB -0.230 28.386 28.738 -0.203 0.000 0.904 205 Q HN 0.507 nan 8.270 nan 0.000 0.422 206 A N -0.527 122.096 122.820 -0.329 0.000 2.019 206 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 206 A C 0.880 177.990 177.584 -0.789 0.000 1.164 206 A CA 1.156 52.812 52.037 -0.636 0.000 0.644 206 A CB -0.207 18.255 19.000 -0.897 0.000 0.805 206 A HN 0.474 nan 8.150 nan 0.000 0.449 207 F N -4.122 115.811 119.950 -0.027 0.000 2.825 207 F HA 0.248 4.774 4.527 -0.001 0.000 0.322 207 F C 0.979 176.824 175.800 0.076 0.000 1.127 207 F CA -1.019 56.989 58.000 0.014 0.000 1.164 207 F CB -0.388 38.617 39.000 0.007 0.000 1.101 207 F HN 0.269 nan 8.300 nan 0.000 0.529 208 Y N 1.254 121.600 120.300 0.077 0.000 2.651 208 Y HA -0.214 4.335 4.550 -0.001 0.000 0.293 208 Y C 1.932 177.878 175.900 0.076 0.000 1.151 208 Y CA 1.362 59.508 58.100 0.077 0.000 1.362 208 Y CB 0.195 38.672 38.460 0.027 0.000 0.973 208 Y HN 0.156 nan 8.280 nan 0.000 0.561 209 S N -2.489 113.245 115.700 0.056 0.000 2.780 209 S HA 0.115 4.585 4.470 -0.001 0.000 0.248 209 S C -0.443 174.165 174.600 0.013 0.000 1.036 209 S CA -0.541 57.653 58.200 -0.011 0.000 1.061 209 S CB 0.222 63.433 63.200 0.019 0.000 1.037 209 S HN 0.236 nan 8.310 nan 0.000 0.584 210 D N 3.236 123.675 120.400 0.065 0.000 2.373 210 D HA 0.380 5.019 4.640 -0.001 0.000 0.227 210 D C -1.687 174.582 176.300 -0.052 0.000 1.091 210 D CA -2.175 51.855 54.000 0.051 0.000 0.840 210 D CB 2.142 43.054 40.800 0.186 0.000 1.060 210 D HN 0.050 nan 8.370 nan 0.000 0.502 211 P HA -0.083 nan 4.420 nan 0.000 0.229 211 P C 1.036 178.033 177.300 -0.506 0.000 1.160 211 P CA 0.500 63.221 63.100 -0.632 0.000 0.777 211 P CB 0.203 31.545 31.700 -0.597 0.000 0.814 212 S N -1.077 114.511 115.700 -0.188 0.000 2.522 212 S HA 0.045 4.515 4.470 -0.001 0.000 0.227 212 S C 0.799 175.451 174.600 0.088 0.000 0.986 212 S CA -0.032 58.137 58.200 -0.051 0.000 0.929 212 S CB -0.813 62.361 63.200 -0.044 0.000 0.769 212 S HN 0.070 nan 8.310 nan 0.000 0.529 213 V N 1.480 121.384 119.914 -0.017 0.000 2.525 213 V HA 0.680 4.799 4.120 -0.001 0.000 0.299 213 V C -1.163 174.829 176.094 -0.171 0.000 1.034 213 V CA -1.220 61.005 62.300 -0.125 0.000 0.863 213 V CB 1.627 33.153 31.823 -0.495 0.000 0.999 213 V HN 0.418 nan 8.190 nan 0.000 0.423 214 L N 7.829 128.844 121.223 -0.347 0.000 2.257 214 L HA 0.538 4.878 4.340 -0.001 0.000 0.290 214 L C -1.016 175.750 176.870 -0.172 0.000 1.044 214 L CA -0.090 54.522 54.840 -0.380 0.000 0.810 214 L CB 1.023 42.480 42.059 -1.003 0.000 1.193 214 L HN 0.777 nan 8.230 nan 0.000 0.425 215 Y N 7.152 127.376 120.300 -0.127 0.000 2.353 215 Y HA 0.600 5.150 4.550 -0.001 0.000 0.340 215 Y C -0.450 175.426 175.900 -0.040 0.000 0.972 215 Y CA -0.994 57.072 58.100 -0.056 0.000 1.157 215 Y CB 0.995 39.495 38.460 0.066 0.000 1.157 215 Y HN 0.661 nan 8.280 nan 0.000 0.495 216 M N 4.575 123.806 119.600 -0.615 0.000 2.326 216 M HA 0.580 5.060 4.480 -0.001 0.000 0.306 216 M C -1.498 174.429 176.300 -0.620 0.000 1.054 216 M CA -0.733 54.236 55.300 -0.552 0.000 0.922 216 M CB 2.038 34.394 32.600 -0.407 0.000 1.632 216 M HN 0.500 nan 8.290 nan 0.000 0.436 217 S N 2.991 118.462 115.700 -0.382 0.000 2.503 217 S HA 0.818 5.288 4.470 -0.001 0.000 0.301 217 S C -1.327 173.310 174.600 0.061 0.000 1.087 217 S CA -0.618 57.552 58.200 -0.049 0.000 1.042 217 S CB 1.272 64.678 63.200 0.345 0.000 1.043 217 S HN 0.704 nan 8.310 nan 0.000 0.489 218 L N 7.111 128.460 121.223 0.211 0.000 2.353 218 L HA 0.525 4.865 4.340 -0.001 0.000 0.270 218 L C -0.131 176.979 176.870 0.399 0.000 1.003 218 L CA -0.333 54.579 54.840 0.120 0.000 0.862 218 L CB 1.151 43.335 42.059 0.208 0.000 1.221 218 L HN 0.725 nan 8.230 nan 0.000 0.430 219 H N 1.461 120.730 119.070 0.331 0.000 2.895 219 H HA 0.475 5.030 4.556 -0.001 0.000 0.373 219 H C -0.735 174.874 175.328 0.468 0.000 1.174 219 H CA -1.195 55.119 56.048 0.445 0.000 1.144 219 H CB 1.581 31.608 29.762 0.441 0.000 1.793 219 H HN 0.437 nan 8.280 nan 0.000 0.551 220 R N 2.007 122.761 120.500 0.424 0.000 2.404 220 R HA -0.005 4.334 4.340 -0.001 0.000 0.315 220 R C -0.575 175.957 176.300 0.388 0.000 1.032 220 R CA 0.216 56.412 56.100 0.159 0.000 0.992 220 R CB -0.005 29.845 30.300 -0.749 0.000 0.959 220 R HN 0.771 nan 8.270 nan 0.000 0.428 221 Y N 3.373 123.843 120.300 0.283 0.000 2.447 221 Y HA 0.044 4.594 4.550 -0.001 0.000 0.286 221 Y C -0.008 176.034 175.900 0.236 0.000 1.153 221 Y CA 0.115 58.413 58.100 0.330 0.000 1.241 221 Y CB 0.856 39.478 38.460 0.269 0.000 1.284 221 Y HN 0.686 nan 8.280 nan 0.000 0.520 222 D N 2.715 123.168 120.400 0.088 0.000 2.737 222 D HA -0.224 4.415 4.640 -0.001 0.000 0.238 222 D C -0.628 175.532 176.300 -0.232 0.000 1.157 222 D CA 1.506 55.494 54.000 -0.020 0.000 0.694 222 D CB -1.518 39.303 40.800 0.035 0.000 1.021 222 D HN 0.610 nan 8.370 nan 0.000 0.420 223 D N -1.223 118.943 120.400 -0.390 0.000 2.882 223 D HA -0.212 4.427 4.640 -0.001 0.000 0.229 223 D C 1.243 177.191 176.300 -0.587 0.000 1.167 223 D CA 2.168 55.930 54.000 -0.397 0.000 0.759 223 D CB -1.307 39.438 40.800 -0.093 0.000 1.088 223 D HN 0.949 nan 8.370 nan 0.000 0.425 224 G N -0.151 107.969 108.800 -1.133 0.000 2.132 224 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.234 224 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.234 224 G C 0.440 175.230 174.900 -0.184 0.000 0.989 224 G CA 0.346 45.122 45.100 -0.539 0.000 0.676 224 G HN 0.541 nan 8.290 nan 0.000 0.522 225 N N -0.591 118.033 118.700 -0.126 0.000 2.320 225 N HA 0.480 5.219 4.740 -0.001 0.000 0.237 225 N C -0.447 175.165 175.510 0.171 0.000 1.129 225 N CA -0.214 52.847 53.050 0.019 0.000 0.854 225 N CB 0.417 38.917 38.487 0.021 0.000 1.083 225 N HN 0.351 nan 8.380 nan 0.000 0.504 226 F N 0.387 120.341 119.950 0.006 0.000 2.599 226 F HA 0.399 4.926 4.527 -0.001 0.000 0.311 226 F C -0.764 175.137 175.800 0.168 0.000 1.076 226 F CA -1.682 56.384 58.000 0.111 0.000 0.937 226 F CB 0.983 40.060 39.000 0.129 0.000 1.282 226 F HN -0.167 nan 8.300 nan 0.000 0.460 227 F N 6.841 126.434 119.950 -0.594 0.000 2.607 227 F HA 0.270 4.796 4.527 -0.001 0.000 0.374 227 F C -1.536 174.266 175.800 0.002 0.000 1.104 227 F CA -1.222 56.580 58.000 -0.330 0.000 1.296 227 F CB 0.848 39.563 39.000 -0.475 0.000 1.085 227 F HN 0.282 nan 8.300 nan 0.000 0.584 228 P HA 0.201 nan 4.420 nan 0.000 0.257 228 P C 0.573 177.568 177.300 -0.508 0.000 1.281 228 P CA 0.983 63.242 63.100 -1.402 0.000 0.826 228 P CB 0.380 31.226 31.700 -1.424 0.000 1.237 229 G N -0.055 108.641 108.800 -0.173 0.000 2.175 229 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.244 229 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.244 229 G C 0.239 175.170 174.900 0.052 0.000 0.982 229 G CA 0.245 45.321 45.100 -0.042 0.000 0.641 229 G HN 0.628 nan 8.290 nan 0.000 0.527 230 S N -1.274 114.468 115.700 0.070 0.000 2.739 230 S HA 0.839 5.308 4.470 -0.001 0.000 0.306 230 S C 0.904 175.450 174.600 -0.090 0.000 1.115 230 S CA 0.168 58.420 58.200 0.086 0.000 0.985 230 S CB 2.152 65.410 63.200 0.095 0.000 1.133 230 S HN 2.167 nan 8.310 nan 0.000 0.541 231 G N -0.645 107.912 108.800 -0.405 0.000 2.237 231 G HA2 0.291 4.251 3.960 -0.001 0.000 0.153 231 G HA3 0.291 4.251 3.960 -0.001 0.000 0.153 231 G C 0.160 174.665 174.900 -0.659 0.000 1.039 231 G CA -0.345 44.154 45.100 -1.001 0.000 0.719 231 G HN 1.401 nan 8.290 nan 0.000 0.491 232 A N 0.213 122.752 122.820 -0.467 0.000 2.498 232 A HA 0.647 4.966 4.320 -0.001 0.000 0.239 232 A C -0.087 177.346 177.584 -0.252 0.000 1.068 232 A CA -0.047 51.720 52.037 -0.449 0.000 0.766 232 A CB 0.488 19.456 19.000 -0.054 0.000 1.003 232 A HN 0.131 nan 8.150 nan 0.000 0.497 233 P HA -0.158 nan 4.420 nan 0.000 0.218 233 P C 1.130 178.442 177.300 0.020 0.000 1.149 233 P CA 1.161 64.224 63.100 -0.062 0.000 0.817 233 P CB 0.118 31.784 31.700 -0.056 0.000 0.785 234 D N 0.672 121.077 120.400 0.008 0.000 2.170 234 D HA -0.187 4.453 4.640 -0.001 0.000 0.193 234 D C 0.191 176.529 176.300 0.064 0.000 1.004 234 D CA 0.985 55.005 54.000 0.034 0.000 0.860 234 D CB -0.262 40.565 40.800 0.045 0.000 0.931 234 D HN 0.269 nan 8.370 nan 0.000 0.448 235 E N 0.014 120.268 120.200 0.090 0.000 2.238 235 E HA 0.066 4.416 4.350 -0.001 0.000 0.264 235 E C 1.146 177.900 176.600 0.257 0.000 1.136 235 E CA -0.346 56.178 56.400 0.206 0.000 0.929 235 E CB 1.216 31.016 29.700 0.167 0.000 1.010 235 E HN 0.180 nan 8.360 nan 0.000 0.440 236 V N 0.700 120.713 119.914 0.165 0.000 3.572 236 V HA 0.528 4.648 4.120 -0.001 0.000 0.260 236 V C 0.765 176.755 176.094 -0.174 0.000 1.324 236 V CA 0.473 62.779 62.300 0.010 0.000 1.068 236 V CB 0.270 31.940 31.823 -0.256 0.000 0.837 236 V HN 0.680 nan 8.190 nan 0.000 0.450 237 G N 0.394 108.919 108.800 -0.457 0.000 2.361 237 G HA2 0.426 4.386 3.960 -0.001 0.000 0.331 237 G HA3 0.426 4.386 3.960 -0.001 0.000 0.331 237 G C -0.544 173.976 174.900 -0.632 0.000 1.324 237 G CA 0.098 44.632 45.100 -0.943 0.000 0.984 237 G HN 1.139 nan 8.290 nan 0.000 0.586 238 T N -2.160 112.100 114.554 -0.490 0.000 2.901 238 T HA 0.909 5.258 4.350 -0.001 0.000 0.293 238 T C 1.338 175.977 174.700 -0.100 0.000 1.084 238 T CA 0.645 62.641 62.100 -0.174 0.000 1.008 238 T CB 1.404 70.247 68.868 -0.041 0.000 1.170 238 T HN 2.739 nan 8.240 nan 0.000 0.509 239 G N 2.087 110.862 108.800 -0.041 0.000 2.627 239 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.312 239 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.312 239 G C -1.131 173.762 174.900 -0.012 0.000 1.299 239 G CA 0.357 45.447 45.100 -0.017 0.000 0.989 239 G HN 0.829 nan 8.290 nan 0.000 0.547 240 P HA 0.023 nan 4.420 nan 0.000 0.222 240 P C 1.592 178.901 177.300 0.015 0.000 1.147 240 P CA 2.185 65.285 63.100 -0.000 0.000 0.790 240 P CB -0.486 31.200 31.700 -0.024 0.000 0.780 241 G N 0.014 108.814 108.800 0.001 0.000 2.880 241 G HA2 0.003 3.963 3.960 -0.001 0.000 0.209 241 G HA3 0.003 3.963 3.960 -0.001 0.000 0.209 241 G C 0.412 175.387 174.900 0.125 0.000 1.157 241 G CA -0.123 45.007 45.100 0.050 0.000 0.779 241 G HN 0.255 nan 8.290 nan 0.000 0.539 242 V N 1.110 121.011 119.914 -0.023 0.000 2.584 242 V HA 0.361 4.480 4.120 -0.001 0.000 0.303 242 V C 1.578 177.440 176.094 -0.387 0.000 1.035 242 V CA 1.889 64.061 62.300 -0.213 0.000 1.172 242 V CB 0.335 32.047 31.823 -0.185 0.000 0.896 242 V HN 1.119 nan 8.190 nan 0.000 0.486 243 G N 5.341 113.738 108.800 -0.672 0.000 2.159 243 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.256 243 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.256 243 G C 0.135 174.778 174.900 -0.429 0.000 0.977 243 G CA 0.554 45.139 45.100 -0.858 0.000 0.652 243 G HN 0.839 nan 8.290 nan 0.000 0.531 244 F N 0.847 120.776 119.950 -0.035 0.000 2.668 244 F HA 0.369 4.896 4.527 -0.001 0.000 0.301 244 F C 1.016 176.843 175.800 0.045 0.000 1.106 244 F CA -0.333 57.711 58.000 0.073 0.000 1.289 244 F CB 0.673 39.688 39.000 0.024 0.000 1.006 244 F HN 0.193 nan 8.300 nan 0.000 0.535 245 N N 1.145 119.958 118.700 0.188 0.000 2.483 245 N HA 0.339 5.079 4.740 -0.001 0.000 0.267 245 N C -1.665 173.942 175.510 0.161 0.000 0.998 245 N CA 0.001 53.182 53.050 0.219 0.000 0.918 245 N CB 1.730 40.398 38.487 0.301 0.000 1.215 245 N HN -0.188 nan 8.380 nan 0.000 0.500 246 V N 3.802 123.688 119.914 -0.047 0.000 2.347 246 V HA 0.281 4.400 4.120 -0.001 0.000 0.280 246 V C -0.200 175.816 176.094 -0.130 0.000 1.021 246 V CA -0.716 61.420 62.300 -0.273 0.000 0.847 246 V CB 0.933 32.433 31.823 -0.539 0.000 0.990 246 V HN 0.620 nan 8.190 nan 0.000 0.444 247 N N 4.465 123.146 118.700 -0.031 0.000 2.678 247 N HA 0.307 5.047 4.740 -0.001 0.000 0.231 247 N C -0.077 175.295 175.510 -0.230 0.000 1.038 247 N CA -0.616 52.417 53.050 -0.029 0.000 0.932 247 N CB 0.801 39.305 38.487 0.027 0.000 1.176 247 N HN 0.617 nan 8.380 nan 0.000 0.511 248 M N 3.357 122.750 119.600 -0.345 0.000 3.070 248 M HA 0.198 4.677 4.480 -0.001 0.000 0.275 248 M C -0.552 175.237 176.300 -0.852 0.000 1.510 248 M CA -0.531 54.441 55.300 -0.547 0.000 1.608 248 M CB -0.780 31.502 32.600 -0.530 0.000 1.266 248 M HN 0.361 nan 8.290 nan 0.000 0.514 249 A N 5.101 127.489 122.820 -0.721 0.000 2.252 249 A HA 0.536 4.855 4.320 -0.001 0.000 0.309 249 A C -0.953 176.411 177.584 -0.367 0.000 1.285 249 A CA -0.499 51.123 52.037 -0.690 0.000 0.900 249 A CB -0.173 18.491 19.000 -0.560 0.000 1.157 249 A HN 0.721 nan 8.150 nan 0.000 0.536 250 F N 2.663 122.602 119.950 -0.018 0.000 2.368 250 F HA 0.271 4.797 4.527 -0.001 0.000 0.362 250 F C 0.832 176.747 175.800 0.192 0.000 1.137 250 F CA 0.099 58.157 58.000 0.097 0.000 1.161 250 F CB 1.363 40.461 39.000 0.164 0.000 1.265 250 F HN 0.492 nan 8.300 nan 0.000 0.530 251 T N 1.363 116.123 114.554 0.345 0.000 2.928 251 T HA 0.601 4.950 4.350 -0.001 0.000 0.284 251 T C 0.819 175.630 174.700 0.186 0.000 1.008 251 T CA 0.003 62.253 62.100 0.251 0.000 1.057 251 T CB 1.663 70.663 68.868 0.220 0.000 1.018 251 T HN 0.837 nan 8.240 nan 0.000 0.493 252 G N 0.084 108.961 108.800 0.129 0.000 2.613 252 G HA2 0.363 4.323 3.960 -0.001 0.000 0.199 252 G HA3 0.363 4.323 3.960 -0.001 0.000 0.199 252 G C 0.587 175.530 174.900 0.072 0.000 0.991 252 G CA 0.195 45.348 45.100 0.089 0.000 0.756 252 G HN 1.525 nan 8.290 nan 0.000 0.515 253 G N -0.184 108.667 108.800 0.084 0.000 2.553 253 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.242 253 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.242 253 G C 0.366 175.316 174.900 0.083 0.000 1.277 253 G CA 0.061 45.205 45.100 0.074 0.000 0.910 253 G HN 1.181 nan 8.290 nan 0.000 0.576 254 L N 1.834 123.097 121.223 0.068 0.000 3.141 254 L HA 0.338 4.678 4.340 -0.001 0.000 0.267 254 L C -0.186 176.699 176.870 0.025 0.000 1.281 254 L CA 0.156 55.034 54.840 0.064 0.000 1.037 254 L CB 0.199 42.310 42.059 0.087 0.000 1.407 254 L HN 0.626 nan 8.230 nan 0.000 0.566 255 D N -0.271 120.137 120.400 0.013 0.000 2.438 255 D HA 0.401 5.040 4.640 -0.001 0.000 0.257 255 D C -2.733 173.558 176.300 -0.015 0.000 1.148 255 D CA -1.329 52.671 54.000 0.000 0.000 0.902 255 D CB 1.632 42.438 40.800 0.010 0.000 1.062 255 D HN -0.019 nan 8.370 nan 0.000 0.518 256 P HA 0.400 nan 4.420 nan 0.000 0.278 256 P C -2.716 174.533 177.300 -0.085 0.000 1.258 256 P CA -1.598 61.472 63.100 -0.051 0.000 0.811 256 P CB 0.027 31.689 31.700 -0.063 0.000 1.063 257 P HA 0.144 nan 4.420 nan 0.000 0.270 257 P C -0.427 176.669 177.300 -0.341 0.000 1.223 257 P CA -0.018 62.997 63.100 -0.141 0.000 0.785 257 P CB 0.197 31.871 31.700 -0.044 0.000 0.923 258 M N 1.226 120.380 119.600 -0.743 0.000 2.200 258 M HA 0.435 4.915 4.480 -0.001 0.000 0.355 258 M C 0.855 176.802 176.300 -0.589 0.000 1.283 258 M CA 0.673 55.458 55.300 -0.858 0.000 1.124 258 M CB -0.205 31.494 32.600 -1.502 0.000 1.625 258 M HN 0.465 nan 8.290 nan 0.000 0.463 259 G N 1.325 109.896 108.800 -0.381 0.000 3.140 259 G HA2 0.424 4.383 3.960 -0.001 0.000 0.271 259 G HA3 0.424 4.383 3.960 -0.001 0.000 0.271 259 G C -0.000 174.734 174.900 -0.277 0.000 1.370 259 G CA -0.659 44.262 45.100 -0.297 0.000 1.014 259 G HN 0.570 nan 8.290 nan 0.000 0.541 260 D N 0.179 120.408 120.400 -0.284 0.000 2.126 260 D HA -0.205 4.434 4.640 -0.001 0.000 0.190 260 D C 2.703 178.884 176.300 -0.200 0.000 1.001 260 D CA 2.031 55.856 54.000 -0.292 0.000 0.841 260 D CB -0.541 40.083 40.800 -0.294 0.000 0.949 260 D HN 0.418 nan 8.370 nan 0.000 0.446 261 A N 0.520 123.237 122.820 -0.172 0.000 1.948 261 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 261 A C 2.067 179.598 177.584 -0.087 0.000 1.177 261 A CA 1.886 53.847 52.037 -0.127 0.000 0.636 261 A CB -0.473 18.457 19.000 -0.118 0.000 0.815 261 A HN 0.139 nan 8.150 nan 0.000 0.449 262 E N -1.790 118.351 120.200 -0.098 0.000 2.158 262 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 262 E C 1.598 178.216 176.600 0.031 0.000 0.982 262 E CA 0.883 57.232 56.400 -0.085 0.000 0.823 262 E CB -0.303 29.249 29.700 -0.246 0.000 0.766 262 E HN 0.815 nan 8.360 nan 0.000 0.468 263 Y N 0.013 120.223 120.300 -0.150 0.000 2.231 263 Y HA -0.024 4.525 4.550 -0.001 0.000 0.294 263 Y C 1.898 177.786 175.900 -0.020 0.000 1.120 263 Y CA 0.510 58.588 58.100 -0.037 0.000 1.141 263 Y CB 0.054 38.405 38.460 -0.182 0.000 1.022 263 Y HN -0.049 nan 8.280 nan 0.000 0.523 264 L N -0.568 120.662 121.223 0.011 0.000 2.081 264 L HA -0.307 4.033 4.340 -0.001 0.000 0.212 264 L C 2.588 179.500 176.870 0.069 0.000 1.080 264 L CA 1.289 56.117 54.840 -0.020 0.000 0.754 264 L CB -0.710 41.292 42.059 -0.095 0.000 0.893 264 L HN 0.234 nan 8.230 nan 0.000 0.433 265 A N -0.503 122.348 122.820 0.052 0.000 2.014 265 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 265 A C 2.464 180.100 177.584 0.087 0.000 1.163 265 A CA 1.413 53.483 52.037 0.055 0.000 0.652 265 A CB -0.469 18.548 19.000 0.027 0.000 0.808 265 A HN 0.396 nan 8.150 nan 0.000 0.449 266 A N -1.422 121.477 122.820 0.131 0.000 1.935 266 A HA 0.189 4.509 4.320 -0.001 0.000 0.214 266 A C 1.837 179.505 177.584 0.139 0.000 1.178 266 A CA 0.973 53.077 52.037 0.112 0.000 0.640 266 A CB -0.571 18.500 19.000 0.120 0.000 0.825 266 A HN 0.382 nan 8.150 nan 0.000 0.447 267 F N 0.211 120.155 119.950 -0.009 0.000 2.134 267 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 267 F C 2.419 178.214 175.800 -0.008 0.000 1.097 267 F CA 1.609 59.614 58.000 0.008 0.000 1.264 267 F CB -0.303 38.735 39.000 0.062 0.000 1.001 267 F HN 0.183 nan 8.300 nan 0.000 0.479 268 R N -0.485 120.123 120.500 0.180 0.000 2.115 268 R HA -0.110 4.229 4.340 -0.001 0.000 0.230 268 R C 1.540 177.854 176.300 0.023 0.000 1.111 268 R CA 1.912 58.066 56.100 0.089 0.000 0.976 268 R CB -0.215 30.132 30.300 0.078 0.000 0.870 268 R HN 0.277 nan 8.270 nan 0.000 0.445 269 T N -1.532 113.025 114.554 0.006 0.000 3.034 269 T HA 0.113 4.462 4.350 -0.001 0.000 0.248 269 T C 1.537 176.190 174.700 -0.079 0.000 1.040 269 T CA 0.356 62.441 62.100 -0.026 0.000 1.107 269 T CB 0.579 69.439 68.868 -0.013 0.000 0.932 269 T HN -0.007 nan 8.240 nan 0.000 0.474 270 V N 0.532 120.374 119.914 -0.120 0.000 2.870 270 V HA 0.103 4.222 4.120 -0.001 0.000 0.232 270 V C 2.452 178.366 176.094 -0.299 0.000 1.161 270 V CA 0.237 62.413 62.300 -0.208 0.000 1.204 270 V CB -0.395 31.292 31.823 -0.227 0.000 1.003 270 V HN 0.182 nan 8.190 nan 0.000 0.499 271 V N 0.402 120.113 119.914 -0.339 0.000 2.216 271 V HA -0.276 3.844 4.120 -0.001 0.000 0.242 271 V C 2.617 178.486 176.094 -0.375 0.000 1.042 271 V CA 2.279 64.293 62.300 -0.477 0.000 0.991 271 V CB -0.744 30.555 31.823 -0.873 0.000 0.633 271 V HN 0.366 nan 8.190 nan 0.000 0.449 272 M N -0.436 118.999 119.600 -0.275 0.000 2.088 272 M HA -0.146 4.334 4.480 -0.001 0.000 0.256 272 M C 0.328 176.545 176.300 -0.138 0.000 1.071 272 M CA 2.351 57.563 55.300 -0.146 0.000 1.097 272 M CB -2.829 29.753 32.600 -0.030 0.000 1.315 272 M HN 0.271 nan 8.290 nan 0.000 0.406 273 P HA -0.132 nan 4.420 nan 0.000 0.214 273 P C 1.867 179.033 177.300 -0.223 0.000 1.163 273 P CA 1.421 64.442 63.100 -0.132 0.000 0.889 273 P CB -0.168 31.460 31.700 -0.119 0.000 0.790 274 I N -0.947 119.378 120.570 -0.409 0.000 2.202 274 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 274 I C 2.392 178.152 176.117 -0.595 0.000 1.091 274 I CA 1.440 62.267 61.300 -0.789 0.000 1.368 274 I CB -0.860 36.492 38.000 -1.079 0.000 1.058 274 I HN -0.110 nan 8.210 nan 0.000 0.410 275 A N 0.085 122.681 122.820 -0.374 0.000 1.908 275 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 275 A C 2.485 180.069 177.584 -0.000 0.000 1.181 275 A CA 2.313 54.249 52.037 -0.169 0.000 0.627 275 A CB -0.794 18.108 19.000 -0.164 0.000 0.818 275 A HN 0.384 nan 8.150 nan 0.000 0.445 276 S N -0.898 114.782 115.700 -0.032 0.000 2.368 276 S HA -0.171 4.299 4.470 -0.001 0.000 0.225 276 S C 1.960 176.606 174.600 0.076 0.000 1.030 276 S CA 1.375 59.590 58.200 0.027 0.000 0.999 276 S CB -0.278 62.928 63.200 0.009 0.000 0.844 276 S HN 0.738 nan 8.310 nan 0.000 0.459 277 E N -0.093 120.156 120.200 0.083 0.000 2.153 277 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 277 E C 1.744 178.553 176.600 0.349 0.000 0.988 277 E CA 0.845 57.369 56.400 0.206 0.000 0.811 277 E CB -0.138 29.735 29.700 0.289 0.000 0.746 277 E HN 0.531 nan 8.360 nan 0.000 0.466 278 F N 1.096 121.171 119.950 0.210 0.000 2.259 278 F HA 0.108 4.634 4.527 -0.001 0.000 0.298 278 F C 0.788 176.690 175.800 0.170 0.000 1.088 278 F CA 1.077 59.264 58.000 0.313 0.000 1.358 278 F CB -0.172 38.980 39.000 0.253 0.000 1.040 278 F HN 0.035 nan 8.300 nan 0.000 0.505 279 A N 1.244 124.141 122.820 0.128 0.000 1.978 279 A HA -0.180 4.139 4.320 -0.001 0.000 0.260 279 A C -2.433 175.102 177.584 -0.083 0.000 1.340 279 A CA 0.432 52.479 52.037 0.017 0.000 0.740 279 A CB -2.328 16.666 19.000 -0.009 0.000 1.189 279 A HN 0.350 nan 8.150 nan 0.000 0.299 280 P HA 0.522 nan 4.420 nan 0.000 0.280 280 P C -0.015 177.301 177.300 0.026 0.000 1.272 280 P CA -0.295 62.841 63.100 0.061 0.000 0.819 280 P CB 0.891 32.774 31.700 0.305 0.000 1.122 281 D N -1.170 119.236 120.400 0.009 0.000 2.338 281 D HA 0.093 4.732 4.640 -0.001 0.000 0.208 281 D C 0.011 176.315 176.300 0.006 0.000 0.997 281 D CA 0.688 54.687 54.000 -0.002 0.000 0.880 281 D CB 0.128 40.913 40.800 -0.024 0.000 0.980 281 D HN 0.039 nan 8.370 nan 0.000 0.509 282 V N 1.124 121.044 119.914 0.010 0.000 2.656 282 V HA 0.436 4.556 4.120 -0.001 0.000 0.307 282 V C -0.514 175.588 176.094 0.013 0.000 1.051 282 V CA -1.035 61.264 62.300 -0.002 0.000 0.893 282 V CB 2.595 34.394 31.823 -0.039 0.000 0.999 282 V HN -0.214 nan 8.190 nan 0.000 0.426 283 V N 5.822 125.742 119.914 0.009 0.000 2.384 283 V HA 0.514 4.633 4.120 -0.001 0.000 0.287 283 V C -0.310 175.771 176.094 -0.021 0.000 1.020 283 V CA -0.382 61.919 62.300 0.002 0.000 0.850 283 V CB 1.486 33.322 31.823 0.021 0.000 0.987 283 V HN 0.654 nan 8.190 nan 0.000 0.436 284 L N 5.384 126.581 121.223 -0.043 0.000 2.329 284 L HA 0.729 5.069 4.340 -0.001 0.000 0.279 284 L C -0.724 176.083 176.870 -0.105 0.000 1.014 284 L CA -0.854 53.950 54.840 -0.059 0.000 0.814 284 L CB 2.083 44.118 42.059 -0.041 0.000 1.257 284 L HN 0.323 nan 8.230 nan 0.000 0.424 285 V N 1.340 121.156 119.914 -0.163 0.000 2.409 285 V HA 0.186 4.306 4.120 -0.001 0.000 0.290 285 V C 0.128 176.014 176.094 -0.348 0.000 1.017 285 V CA -0.473 61.638 62.300 -0.315 0.000 0.841 285 V CB 1.684 33.203 31.823 -0.506 0.000 1.003 285 V HN 0.786 nan 8.190 nan 0.000 0.426 286 S N 3.482 118.998 115.700 -0.307 0.000 3.024 286 S HA 0.052 4.522 4.470 -0.001 0.000 0.316 286 S C 0.797 175.096 174.600 -0.501 0.000 1.197 286 S CA -0.175 57.822 58.200 -0.338 0.000 1.097 286 S CB -0.191 62.860 63.200 -0.249 0.000 1.471 286 S HN 0.914 nan 8.310 nan 0.000 0.543 287 S N 2.268 117.641 115.700 -0.546 0.000 3.363 287 S HA 0.468 4.938 4.470 -0.001 0.000 0.267 287 S C 0.469 174.709 174.600 -0.600 0.000 1.288 287 S CA -0.915 56.923 58.200 -0.602 0.000 0.948 287 S CB 0.489 63.485 63.200 -0.340 0.000 1.397 287 S HN 0.572 nan 8.310 nan 0.000 0.493 288 G N 1.315 109.907 108.800 -0.346 0.000 2.356 288 G HA2 0.546 4.506 3.960 -0.001 0.000 0.298 288 G HA3 0.546 4.506 3.960 -0.001 0.000 0.298 288 G C -0.415 174.337 174.900 -0.246 0.000 1.145 288 G CA -0.987 43.919 45.100 -0.324 0.000 0.850 288 G HN 0.721 nan 8.290 nan 0.000 0.487 289 F N 1.164 121.107 119.950 -0.011 0.000 2.986 289 F HA 0.177 4.703 4.527 -0.001 0.000 0.297 289 F C 0.629 176.466 175.800 0.061 0.000 1.210 289 F CA -0.763 57.212 58.000 -0.040 0.000 1.346 289 F CB 0.852 39.807 39.000 -0.075 0.000 1.007 289 F HN 0.376 nan 8.300 nan 0.000 0.512 290 D N 0.561 121.029 120.400 0.113 0.000 2.277 290 D HA -0.090 4.550 4.640 -0.001 0.000 0.208 290 D C 2.177 178.454 176.300 -0.038 0.000 0.962 290 D CA 0.614 54.511 54.000 -0.172 0.000 0.865 290 D CB -0.077 40.775 40.800 0.087 0.000 0.939 290 D HN 0.315 nan 8.370 nan 0.000 0.510 291 A N 0.935 123.893 122.820 0.230 0.000 2.066 291 A HA 0.087 4.406 4.320 -0.001 0.000 0.218 291 A C 1.395 179.144 177.584 0.275 0.000 1.157 291 A CA 0.441 52.627 52.037 0.249 0.000 0.670 291 A CB -0.708 18.429 19.000 0.228 0.000 0.804 291 A HN 0.187 nan 8.150 nan 0.000 0.453 292 V N -1.757 118.395 119.914 0.397 0.000 3.503 292 V HA 0.279 4.399 4.120 -0.001 0.000 0.300 292 V C 0.475 176.736 176.094 0.278 0.000 1.099 292 V CA -0.753 61.729 62.300 0.304 0.000 1.117 292 V CB 0.020 32.024 31.823 0.301 0.000 1.122 292 V HN 0.413 nan 8.190 nan 0.000 0.476 293 E N 0.696 120.967 120.200 0.118 0.000 2.418 293 E HA 0.414 4.763 4.350 -0.001 0.000 0.261 293 E C 1.093 177.699 176.600 0.010 0.000 1.070 293 E CA 1.350 57.786 56.400 0.061 0.000 0.931 293 E CB 0.295 29.998 29.700 0.005 0.000 0.954 293 E HN 1.575 nan 8.360 nan 0.000 0.439 294 G N 2.331 111.137 108.800 0.010 0.000 2.136 294 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.242 294 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.242 294 G C -0.416 174.437 174.900 -0.079 0.000 0.989 294 G CA 0.398 45.471 45.100 -0.045 0.000 0.682 294 G HN 0.662 nan 8.290 nan 0.000 0.522 295 H N 0.996 120.145 119.070 0.133 0.000 2.519 295 H HA 0.459 5.015 4.556 -0.001 0.000 0.316 295 H C -2.048 173.368 175.328 0.148 0.000 1.065 295 H CA -1.676 54.474 56.048 0.171 0.000 1.264 295 H CB 1.162 31.055 29.762 0.219 0.000 1.413 295 H HN 0.099 nan 8.280 nan 0.000 0.465 296 P HA -0.121 nan 4.420 nan 0.000 0.264 296 P C 1.046 178.469 177.300 0.205 0.000 1.179 296 P CA 0.302 63.514 63.100 0.186 0.000 0.763 296 P CB 0.657 32.452 31.700 0.158 0.000 0.806 297 T N 0.996 115.649 114.554 0.164 0.000 2.897 297 T HA -0.087 4.263 4.350 -0.001 0.000 0.271 297 T C -1.053 173.779 174.700 0.220 0.000 1.084 297 T CA 1.090 63.291 62.100 0.168 0.000 1.123 297 T CB -1.824 67.121 68.868 0.129 0.000 0.865 297 T HN 0.326 nan 8.240 nan 0.000 0.496 298 P HA 0.174 nan 4.420 nan 0.000 0.217 298 P C 1.513 178.998 177.300 0.308 0.000 1.151 298 P CA 0.567 63.809 63.100 0.237 0.000 0.828 298 P CB -0.159 31.615 31.700 0.123 0.000 0.788 299 L N -2.477 118.916 121.223 0.282 0.000 2.240 299 L HA 0.152 4.492 4.340 -0.001 0.000 0.211 299 L C 1.898 179.004 176.870 0.395 0.000 1.106 299 L CA 1.409 56.455 54.840 0.343 0.000 0.793 299 L CB -0.535 41.702 42.059 0.297 0.000 0.927 299 L HN 0.143 nan 8.230 nan 0.000 0.446 300 G N -2.765 106.206 108.800 0.286 0.000 4.170 300 G HA2 0.258 4.218 3.960 -0.001 0.000 0.143 300 G HA3 0.258 4.218 3.960 -0.001 0.000 0.143 300 G C 0.863 175.743 174.900 -0.033 0.000 1.261 300 G CA 0.382 45.522 45.100 0.066 0.000 1.043 300 G HN 0.156 nan 8.290 nan 0.000 0.382 301 G N -0.135 108.746 108.800 0.135 0.000 2.160 301 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.251 301 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.251 301 G C 0.145 175.214 174.900 0.282 0.000 1.008 301 G CA 0.695 45.892 45.100 0.163 0.000 0.724 301 G HN 0.701 nan 8.290 nan 0.000 0.514 302 Y N -0.683 119.636 120.300 0.031 0.000 2.453 302 Y HA 0.370 4.920 4.550 -0.001 0.000 0.326 302 Y C 1.373 177.257 175.900 -0.025 0.000 1.186 302 Y CA -1.010 57.073 58.100 -0.028 0.000 1.200 302 Y CB 1.246 39.671 38.460 -0.059 0.000 1.247 302 Y HN 0.040 nan 8.280 nan 0.000 0.482 303 N N 1.861 120.567 118.700 0.010 0.000 2.251 303 N HA 0.097 4.837 4.740 -0.001 0.000 0.217 303 N C -0.537 174.905 175.510 -0.114 0.000 1.124 303 N CA -0.054 52.968 53.050 -0.047 0.000 0.843 303 N CB 0.408 38.843 38.487 -0.086 0.000 1.024 303 N HN 0.359 nan 8.380 nan 0.000 0.501 304 L N 1.904 123.034 121.223 -0.155 0.000 2.514 304 L HA -0.007 4.333 4.340 -0.001 0.000 0.280 304 L C 1.204 177.967 176.870 -0.179 0.000 1.223 304 L CA 0.902 55.572 54.840 -0.283 0.000 0.864 304 L CB 0.400 42.197 42.059 -0.436 0.000 1.118 304 L HN 0.166 nan 8.230 nan 0.000 0.494 305 S N 1.646 117.202 115.700 -0.239 0.000 2.617 305 S HA 0.526 4.995 4.470 -0.001 0.000 0.283 305 S C 0.891 175.403 174.600 -0.147 0.000 1.189 305 S CA -0.213 57.893 58.200 -0.156 0.000 1.036 305 S CB 1.865 64.970 63.200 -0.159 0.000 1.014 305 S HN 0.673 nan 8.310 nan 0.000 0.522 306 A N 2.146 124.927 122.820 -0.066 0.000 1.877 306 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 306 A C 2.203 179.754 177.584 -0.055 0.000 1.186 306 A CA 1.645 53.661 52.037 -0.035 0.000 0.620 306 A CB -0.991 17.959 19.000 -0.083 0.000 0.822 306 A HN 0.948 nan 8.150 nan 0.000 0.443 307 R N -0.572 119.882 120.500 -0.077 0.000 2.154 307 R HA -0.209 4.130 4.340 -0.001 0.000 0.248 307 R C 2.181 178.455 176.300 -0.043 0.000 1.155 307 R CA 1.830 57.900 56.100 -0.050 0.000 0.979 307 R CB -1.094 29.174 30.300 -0.054 0.000 0.869 307 R HN 0.643 nan 8.270 nan 0.000 0.452 308 C N -0.607 118.589 119.300 -0.174 0.000 2.440 308 C HA 0.003 4.462 4.460 -0.001 0.000 0.278 308 C C 2.224 177.043 174.990 -0.285 0.000 1.295 308 C CA 0.320 59.164 59.018 -0.289 0.000 1.738 308 C CB -1.281 26.168 27.740 -0.487 0.000 1.987 308 C HN 0.622 nan 8.230 nan 0.000 0.492 309 F N 1.408 121.210 119.950 -0.248 0.000 2.307 309 F HA 0.026 4.552 4.527 -0.001 0.000 0.301 309 F C 2.474 178.187 175.800 -0.145 0.000 1.076 309 F CA 1.291 59.092 58.000 -0.331 0.000 1.383 309 F CB -0.623 38.187 39.000 -0.316 0.000 1.055 309 F HN 0.400 nan 8.300 nan 0.000 0.526 310 G N -0.549 108.315 108.800 0.107 0.000 2.491 310 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.218 310 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.218 310 G C 1.309 176.246 174.900 0.062 0.000 1.180 310 G CA 1.007 46.158 45.100 0.085 0.000 0.774 310 G HN 0.298 nan 8.290 nan 0.000 0.562 311 Y N 0.745 120.999 120.300 -0.077 0.000 2.207 311 Y HA -0.012 4.537 4.550 -0.001 0.000 0.287 311 Y C 2.831 178.690 175.900 -0.069 0.000 1.156 311 Y CA 0.938 58.994 58.100 -0.074 0.000 1.182 311 Y CB -0.390 37.998 38.460 -0.121 0.000 0.979 311 Y HN 0.088 nan 8.280 nan 0.000 0.521 312 L N -1.307 119.891 121.223 -0.043 0.000 2.056 312 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 312 L C 2.275 179.349 176.870 0.341 0.000 1.078 312 L CA 1.650 56.386 54.840 -0.174 0.000 0.749 312 L CB -1.023 40.618 42.059 -0.697 0.000 0.901 312 L HN 0.163 nan 8.230 nan 0.000 0.433 313 T N -0.659 114.124 114.554 0.381 0.000 2.708 313 T HA -0.214 4.135 4.350 -0.001 0.000 0.266 313 T C 1.928 176.799 174.700 0.285 0.000 1.037 313 T CA 1.461 63.850 62.100 0.482 0.000 1.146 313 T CB -0.147 68.965 68.868 0.407 0.000 0.865 313 T HN 0.049 nan 8.240 nan 0.000 0.435 314 K N 1.452 121.948 120.400 0.160 0.000 2.057 314 K HA -0.056 4.263 4.320 -0.001 0.000 0.207 314 K C 2.355 179.033 176.600 0.129 0.000 1.049 314 K CA 1.457 57.792 56.287 0.081 0.000 0.931 314 K CB -0.424 32.042 32.500 -0.058 0.000 0.714 314 K HN 0.384 nan 8.250 nan 0.000 0.440 315 Q N -0.407 119.508 119.800 0.192 0.000 2.226 315 Q HA -0.079 4.261 4.340 -0.001 0.000 0.204 315 Q C 1.915 178.063 176.000 0.247 0.000 0.975 315 Q CA 1.247 57.192 55.803 0.238 0.000 0.866 315 Q CB -0.008 28.942 28.738 0.354 0.000 0.915 315 Q HN 0.311 nan 8.270 nan 0.000 0.440 316 L N -0.657 120.743 121.223 0.295 0.000 2.307 316 L HA -0.021 4.319 4.340 -0.001 0.000 0.211 316 L C 2.171 179.133 176.870 0.153 0.000 1.099 316 L CA 0.289 55.268 54.840 0.232 0.000 0.816 316 L CB -0.095 42.136 42.059 0.288 0.000 0.952 316 L HN 0.275 nan 8.230 nan 0.000 0.455 317 M N -0.357 119.332 119.600 0.148 0.000 2.358 317 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 317 M C 2.094 178.446 176.300 0.087 0.000 1.064 317 M CA 1.534 56.898 55.300 0.106 0.000 1.093 317 M CB -0.539 32.116 32.600 0.093 0.000 1.401 317 M HN 0.352 nan 8.290 nan 0.000 0.440 318 G N 0.289 109.143 108.800 0.090 0.000 2.471 318 G HA2 0.016 3.975 3.960 -0.001 0.000 0.219 318 G HA3 0.016 3.975 3.960 -0.001 0.000 0.219 318 G C 0.642 175.582 174.900 0.067 0.000 1.125 318 G CA 0.163 45.307 45.100 0.073 0.000 0.775 318 G HN 0.263 nan 8.290 nan 0.000 0.548 319 L N -0.882 120.385 121.223 0.073 0.000 2.421 319 L HA 0.488 4.828 4.340 -0.001 0.000 0.263 319 L C 1.608 178.513 176.870 0.059 0.000 1.122 319 L CA 0.143 55.021 54.840 0.063 0.000 0.804 319 L CB 1.355 43.451 42.059 0.062 0.000 1.150 319 L HN 0.242 nan 8.230 nan 0.000 0.457 320 A N 1.901 124.752 122.820 0.052 0.000 3.100 320 A HA -0.187 4.132 4.320 -0.001 0.000 0.268 320 A C 1.431 179.042 177.584 0.045 0.000 1.227 320 A CA 1.378 53.442 52.037 0.044 0.000 0.967 320 A CB -2.223 16.804 19.000 0.044 0.000 1.066 320 A HN 1.768 nan 8.150 nan 0.000 0.787 321 G N -3.133 105.697 108.800 0.051 0.000 2.176 321 G HA2 0.324 4.283 3.960 -0.001 0.000 0.253 321 G HA3 0.324 4.283 3.960 -0.001 0.000 0.253 321 G C 1.075 176.021 174.900 0.077 0.000 0.979 321 G CA 0.890 46.025 45.100 0.059 0.000 0.641 321 G HN 2.832 nan 8.290 nan 0.000 0.530 322 G N -1.041 107.802 108.800 0.072 0.000 2.148 322 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.203 322 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.203 322 G C 0.261 175.199 174.900 0.064 0.000 0.993 322 G CA 0.559 45.704 45.100 0.075 0.000 0.661 322 G HN 0.986 nan 8.290 nan 0.000 0.518 323 R N 0.329 120.864 120.500 0.058 0.000 2.609 323 R HA 0.512 4.852 4.340 -0.001 0.000 0.271 323 R C -0.100 176.217 176.300 0.028 0.000 1.403 323 R CA 0.218 56.342 56.100 0.040 0.000 1.138 323 R CB 0.093 30.412 30.300 0.032 0.000 1.142 323 R HN 0.481 nan 8.270 nan 0.000 0.559 324 I N 1.865 122.453 120.570 0.030 0.000 2.656 324 I HA 0.360 4.529 4.170 -0.001 0.000 0.292 324 I C -1.005 175.131 176.117 0.032 0.000 1.144 324 I CA -1.127 60.192 61.300 0.032 0.000 1.038 324 I CB 2.159 40.194 38.000 0.058 0.000 1.244 324 I HN 0.134 nan 8.210 nan 0.000 0.420 325 V N 5.427 125.349 119.914 0.015 0.000 2.735 325 V HA 0.620 4.740 4.120 -0.001 0.000 0.310 325 V C -0.855 175.231 176.094 -0.014 0.000 1.061 325 V CA -0.789 61.521 62.300 0.018 0.000 0.913 325 V CB 1.711 33.535 31.823 0.002 0.000 1.005 325 V HN 0.572 nan 8.190 nan 0.000 0.428 326 L N 3.224 124.456 121.223 0.015 0.000 2.313 326 L HA 0.916 5.255 4.340 -0.001 0.000 0.283 326 L C 0.298 177.008 176.870 -0.266 0.000 1.013 326 L CA -0.754 54.052 54.840 -0.057 0.000 0.816 326 L CB 1.675 43.875 42.059 0.236 0.000 1.236 326 L HN 0.904 nan 8.230 nan 0.000 0.419 327 A N 4.079 126.720 122.820 -0.299 0.000 2.304 327 A HA 0.547 4.866 4.320 -0.001 0.000 0.323 327 A C -0.475 176.863 177.584 -0.409 0.000 1.195 327 A CA -0.544 51.282 52.037 -0.352 0.000 0.826 327 A CB 1.166 20.039 19.000 -0.212 0.000 1.184 327 A HN 0.780 nan 8.150 nan 0.000 0.496 328 L N 2.695 123.643 121.223 -0.458 0.000 2.462 328 L HA 0.147 4.486 4.340 -0.001 0.000 0.272 328 L C 0.408 177.127 176.870 -0.252 0.000 1.166 328 L CA 0.078 54.712 54.840 -0.344 0.000 0.880 328 L CB 0.415 42.341 42.059 -0.221 0.000 1.142 328 L HN 0.883 nan 8.230 nan 0.000 0.473 329 E N 3.432 123.461 120.200 -0.284 0.000 3.332 329 E HA 0.295 4.644 4.350 -0.001 0.000 0.315 329 E C 0.437 176.967 176.600 -0.116 0.000 0.803 329 E CA 0.094 56.376 56.400 -0.197 0.000 1.261 329 E CB -0.451 29.013 29.700 -0.393 0.000 2.649 329 E HN 0.696 nan 8.360 nan 0.000 0.554 330 G N -0.705 108.031 108.800 -0.107 0.000 2.510 330 G HA2 0.457 4.417 3.960 -0.001 0.000 0.280 330 G HA3 0.457 4.417 3.960 -0.001 0.000 0.280 330 G C -0.068 174.570 174.900 -0.437 0.000 1.386 330 G CA 0.101 45.066 45.100 -0.225 0.000 1.047 330 G HN 0.531 nan 8.290 nan 0.000 0.527 331 G N -2.600 105.705 108.800 -0.825 0.000 3.444 331 G HA2 0.046 4.005 3.960 -0.001 0.000 0.685 331 G HA3 0.046 4.005 3.960 -0.001 0.000 0.685 331 G C -0.470 174.198 174.900 -0.387 0.000 1.145 331 G CA 0.055 44.949 45.100 -0.344 0.000 0.973 331 G HN 0.721 nan 8.290 nan 0.000 0.525 332 Y N 0.964 121.583 120.300 0.531 0.000 2.652 332 Y HA 0.286 4.835 4.550 -0.001 0.000 0.275 332 Y C 1.457 177.531 175.900 0.290 0.000 1.133 332 Y CA 0.125 58.438 58.100 0.354 0.000 1.246 332 Y CB 0.222 38.864 38.460 0.304 0.000 1.334 332 Y HN 0.624 nan 8.280 nan 0.000 0.493 333 D N 1.519 122.132 120.400 0.354 0.000 2.434 333 D HA 0.002 4.642 4.640 -0.001 0.000 0.252 333 D C 1.128 177.494 176.300 0.111 0.000 1.185 333 D CA 0.461 54.512 54.000 0.085 0.000 0.886 333 D CB 0.875 41.540 40.800 -0.226 0.000 1.148 333 D HN 0.184 nan 8.370 nan 0.000 0.483 334 L N 2.875 124.173 121.223 0.125 0.000 2.042 334 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 334 L C 2.232 179.146 176.870 0.074 0.000 1.076 334 L CA 1.488 56.398 54.840 0.116 0.000 0.749 334 L CB -0.708 41.429 42.059 0.129 0.000 0.893 334 L HN 0.520 nan 8.230 nan 0.000 0.432 335 T N -0.254 114.325 114.554 0.042 0.000 2.746 335 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 335 T C 1.998 176.700 174.700 0.003 0.000 1.039 335 T CA 1.226 63.335 62.100 0.015 0.000 1.142 335 T CB -0.314 68.554 68.868 -0.001 0.000 0.866 335 T HN 0.442 nan 8.240 nan 0.000 0.444 336 A N 2.057 124.878 122.820 0.002 0.000 1.873 336 A HA 0.014 4.334 4.320 -0.001 0.000 0.215 336 A C 2.372 179.968 177.584 0.019 0.000 1.186 336 A CA 1.507 53.549 52.037 0.007 0.000 0.616 336 A CB -0.791 18.209 19.000 -0.000 0.000 0.823 336 A HN 0.703 nan 8.150 nan 0.000 0.442 337 I N -2.428 118.203 120.570 0.102 0.000 2.546 337 I HA -0.169 4.000 4.170 -0.001 0.000 0.255 337 I C 2.260 178.419 176.117 0.070 0.000 1.163 337 I CA 1.100 62.503 61.300 0.172 0.000 1.457 337 I CB -0.973 37.201 38.000 0.291 0.000 1.092 337 I HN 0.241 nan 8.210 nan 0.000 0.434 338 C N 1.628 120.953 119.300 0.042 0.000 2.453 338 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 338 C C 2.498 177.444 174.990 -0.073 0.000 1.262 338 C CA 1.029 60.053 59.018 0.011 0.000 1.718 338 C CB -1.013 26.738 27.740 0.018 0.000 2.031 338 C HN 0.549 nan 8.230 nan 0.000 0.480 339 D N 1.192 121.538 120.400 -0.090 0.000 2.106 339 D HA -0.123 4.516 4.640 -0.001 0.000 0.191 339 D C 2.266 178.438 176.300 -0.213 0.000 0.997 339 D CA 2.015 55.941 54.000 -0.122 0.000 0.834 339 D CB -0.603 40.141 40.800 -0.093 0.000 0.956 339 D HN 0.491 nan 8.370 nan 0.000 0.448 340 A N 0.150 122.746 122.820 -0.373 0.000 2.066 340 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 340 A C 2.375 179.524 177.584 -0.726 0.000 1.157 340 A CA 1.381 52.996 52.037 -0.703 0.000 0.670 340 A CB -0.243 17.891 19.000 -1.444 0.000 0.804 340 A HN 0.127 nan 8.150 nan 0.000 0.453 341 S N 0.108 115.536 115.700 -0.452 0.000 2.335 341 S HA -0.155 4.314 4.470 -0.001 0.000 0.217 341 S C 1.985 176.374 174.600 -0.352 0.000 1.032 341 S CA 1.445 59.442 58.200 -0.339 0.000 0.985 341 S CB -0.368 62.788 63.200 -0.074 0.000 0.896 341 S HN 0.902 nan 8.310 nan 0.000 0.445 342 E N 2.012 122.080 120.200 -0.220 0.000 2.118 342 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 342 E C 1.970 178.478 176.600 -0.152 0.000 0.992 342 E CA 1.205 57.503 56.400 -0.170 0.000 0.804 342 E CB -0.391 29.236 29.700 -0.121 0.000 0.741 342 E HN 0.429 nan 8.360 nan 0.000 0.458 343 A N 0.867 123.596 122.820 -0.152 0.000 1.902 343 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 343 A C 2.435 179.973 177.584 -0.077 0.000 1.181 343 A CA 1.330 53.308 52.037 -0.099 0.000 0.623 343 A CB -0.950 18.000 19.000 -0.083 0.000 0.818 343 A HN 0.541 nan 8.150 nan 0.000 0.443 344 C N -1.303 117.929 119.300 -0.113 0.000 2.457 344 C HA -0.002 4.457 4.460 -0.001 0.000 0.278 344 C C 2.779 177.725 174.990 -0.072 0.000 1.309 344 C CA 0.992 59.996 59.018 -0.024 0.000 1.735 344 C CB -1.019 26.744 27.740 0.038 0.000 1.992 344 C HN 0.458 nan 8.230 nan 0.000 0.493 345 V N 0.142 119.938 119.914 -0.198 0.000 2.379 345 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 345 V C 2.485 178.542 176.094 -0.061 0.000 1.044 345 V CA 2.184 64.406 62.300 -0.131 0.000 1.036 345 V CB -0.895 30.826 31.823 -0.171 0.000 0.664 345 V HN 0.509 nan 8.190 nan 0.000 0.453 346 S N 0.284 115.940 115.700 -0.073 0.000 2.374 346 S HA -0.242 4.228 4.470 -0.001 0.000 0.227 346 S C 2.235 176.814 174.600 -0.035 0.000 1.037 346 S CA 1.637 59.806 58.200 -0.052 0.000 1.024 346 S CB -0.525 62.640 63.200 -0.058 0.000 0.861 346 S HN 0.659 nan 8.310 nan 0.000 0.456 347 A N 1.106 123.911 122.820 -0.026 0.000 1.902 347 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 347 A C 2.103 179.696 177.584 0.015 0.000 1.181 347 A CA 1.242 53.273 52.037 -0.011 0.000 0.623 347 A CB -0.707 18.305 19.000 0.019 0.000 0.818 347 A HN 0.474 nan 8.150 nan 0.000 0.443 348 L N -0.782 120.461 121.223 0.033 0.000 2.201 348 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 348 L C 2.441 179.323 176.870 0.019 0.000 1.105 348 L CA 0.678 55.546 54.840 0.047 0.000 0.775 348 L CB -0.348 41.756 42.059 0.075 0.000 0.913 348 L HN 0.384 nan 8.230 nan 0.000 0.440 349 L N -0.795 120.430 121.223 0.003 0.000 2.072 349 L HA -0.008 4.332 4.340 -0.001 0.000 0.205 349 L C 1.511 178.381 176.870 0.000 0.000 1.079 349 L CA 1.132 55.969 54.840 -0.005 0.000 0.752 349 L CB -0.422 41.629 42.059 -0.014 0.000 0.906 349 L HN 0.462 nan 8.230 nan 0.000 0.436 350 G N -0.808 107.989 108.800 -0.004 0.000 2.148 350 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.157 350 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.157 350 G C -0.279 174.611 174.900 -0.017 0.000 1.012 350 G CA -0.505 44.592 45.100 -0.005 0.000 0.677 350 G HN 0.263 nan 8.290 nan 0.000 0.506 351 N N 1.110 119.794 118.700 -0.025 0.000 2.492 351 N HA 0.352 5.092 4.740 -0.001 0.000 0.260 351 N C 0.313 175.797 175.510 -0.044 0.000 1.215 351 N CA 0.042 53.073 53.050 -0.031 0.000 0.923 351 N CB 0.708 39.174 38.487 -0.035 0.000 1.092 351 N HN 0.478 nan 8.380 nan 0.000 0.448 352 E N 1.896 122.073 120.200 -0.039 0.000 2.328 352 E HA 0.007 4.357 4.350 -0.001 0.000 0.265 352 E C -0.450 176.118 176.600 -0.053 0.000 1.057 352 E CA -0.239 56.133 56.400 -0.046 0.000 0.916 352 E CB 0.243 29.925 29.700 -0.029 0.000 0.993 352 E HN 0.359 nan 8.360 nan 0.000 0.446 353 L N 4.310 125.480 121.223 -0.089 0.000 2.439 353 L HA 0.079 4.419 4.340 -0.001 0.000 0.269 353 L C 0.562 177.426 176.870 -0.011 0.000 1.179 353 L CA -0.331 54.458 54.840 -0.085 0.000 0.828 353 L CB 0.461 42.379 42.059 -0.236 0.000 1.106 353 L HN 0.482 nan 8.230 nan 0.000 0.467 354 D N 3.358 123.778 120.400 0.032 0.000 2.443 354 D HA 0.079 4.718 4.640 -0.001 0.000 0.239 354 D C -2.057 174.327 176.300 0.141 0.000 1.136 354 D CA -0.616 53.419 54.000 0.058 0.000 0.879 354 D CB 0.386 41.206 40.800 0.034 0.000 1.195 354 D HN 0.279 nan 8.370 nan 0.000 0.443 355 P HA 0.092 nan 4.420 nan 0.000 0.271 355 P C 0.025 177.340 177.300 0.025 0.000 1.220 355 P CA -0.251 62.918 63.100 0.116 0.000 0.768 355 P CB 0.668 32.400 31.700 0.053 0.000 0.848 356 L N 6.017 127.191 121.223 -0.083 0.000 2.513 356 L HA 0.110 4.450 4.340 -0.001 0.000 0.272 356 L C -1.611 175.171 176.870 -0.148 0.000 1.187 356 L CA -1.601 53.102 54.840 -0.230 0.000 0.895 356 L CB -0.551 41.197 42.059 -0.517 0.000 1.147 356 L HN 0.233 nan 8.230 nan 0.000 0.483 357 P HA -0.148 nan 4.420 nan 0.000 0.263 357 P C 0.434 177.680 177.300 -0.090 0.000 1.162 357 P CA 0.299 63.344 63.100 -0.090 0.000 0.758 357 P CB 0.538 32.183 31.700 -0.092 0.000 0.773 358 E N 4.903 125.064 120.200 -0.065 0.000 2.130 358 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 358 E C 1.717 178.279 176.600 -0.062 0.000 0.998 358 E CA 1.783 58.148 56.400 -0.057 0.000 0.806 358 E CB -0.443 29.233 29.700 -0.041 0.000 0.738 358 E HN 0.436 nan 8.360 nan 0.000 0.459 359 K N -0.089 120.273 120.400 -0.063 0.000 2.034 359 K HA -0.198 4.121 4.320 -0.001 0.000 0.214 359 K C 1.938 178.491 176.600 -0.080 0.000 1.051 359 K CA 2.095 58.343 56.287 -0.065 0.000 0.931 359 K CB -0.300 32.162 32.500 -0.064 0.000 0.715 359 K HN 0.143 nan 8.250 nan 0.000 0.446 360 V N 1.776 121.629 119.914 -0.102 0.000 2.307 360 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 360 V C 2.405 178.426 176.094 -0.122 0.000 1.045 360 V CA 1.670 63.894 62.300 -0.126 0.000 1.024 360 V CB -0.409 31.313 31.823 -0.169 0.000 0.651 360 V HN 0.311 nan 8.190 nan 0.000 0.449 361 L N -0.418 120.734 121.223 -0.118 0.000 2.131 361 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 361 L C 2.528 179.355 176.870 -0.070 0.000 1.092 361 L CA 1.368 56.147 54.840 -0.101 0.000 0.759 361 L CB -0.538 41.467 42.059 -0.090 0.000 0.903 361 L HN 0.332 nan 8.230 nan 0.000 0.435 362 Q N 0.206 119.969 119.800 -0.063 0.000 2.269 362 Q HA -0.040 4.299 4.340 -0.001 0.000 0.201 362 Q C 1.059 177.030 176.000 -0.049 0.000 0.946 362 Q CA 0.522 56.296 55.803 -0.048 0.000 0.877 362 Q CB 0.113 28.826 28.738 -0.042 0.000 0.963 362 Q HN 0.356 nan 8.270 nan 0.000 0.472 363 Q N 1.197 120.961 119.800 -0.060 0.000 2.263 363 Q HA -0.036 4.304 4.340 -0.001 0.000 0.289 363 Q C -0.627 175.339 176.000 -0.056 0.000 1.061 363 Q CA 0.031 55.798 55.803 -0.060 0.000 0.927 363 Q CB 0.485 29.178 28.738 -0.075 0.000 1.154 363 Q HN 0.134 nan 8.270 nan 0.000 0.378 364 R N 4.631 125.103 120.500 -0.047 0.000 2.490 364 R HA 0.338 4.678 4.340 -0.001 0.000 0.278 364 R C -2.122 174.150 176.300 -0.047 0.000 1.069 364 R CA -1.559 54.517 56.100 -0.040 0.000 1.080 364 R CB 0.593 30.875 30.300 -0.030 0.000 1.030 364 R HN 0.528 nan 8.270 nan 0.000 0.491 365 P HA 0.051 nan 4.420 nan 0.000 0.275 365 P C -1.353 175.921 177.300 -0.043 0.000 1.228 365 P CA -0.464 62.606 63.100 -0.050 0.000 0.786 365 P CB 0.558 32.239 31.700 -0.031 0.000 0.927 366 N N 0.843 119.506 118.700 -0.060 0.000 2.415 366 N HA 0.139 4.879 4.740 -0.001 0.000 0.248 366 N C 1.238 176.735 175.510 -0.022 0.000 1.271 366 N CA -0.174 52.848 53.050 -0.047 0.000 0.913 366 N CB -0.181 38.267 38.487 -0.065 0.000 1.129 366 N HN 0.366 nan 8.380 nan 0.000 0.444 367 A N 1.309 124.122 122.820 -0.011 0.000 2.024 367 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 367 A C 1.712 179.308 177.584 0.020 0.000 1.164 367 A CA 1.605 53.645 52.037 0.005 0.000 0.643 367 A CB -1.156 17.848 19.000 0.005 0.000 0.806 367 A HN 0.880 nan 8.150 nan 0.000 0.451 368 N N -0.063 118.648 118.700 0.017 0.000 2.171 368 N HA 0.009 4.748 4.740 -0.001 0.000 0.184 368 N C 1.964 177.525 175.510 0.085 0.000 1.021 368 N CA 0.991 54.068 53.050 0.045 0.000 0.854 368 N CB -0.254 38.253 38.487 0.033 0.000 0.994 368 N HN 0.474 nan 8.380 nan 0.000 0.426 369 A N 0.726 123.580 122.820 0.056 0.000 1.902 369 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 369 A C 2.326 179.994 177.584 0.140 0.000 1.181 369 A CA 1.174 53.291 52.037 0.135 0.000 0.623 369 A CB -0.723 18.282 19.000 0.008 0.000 0.818 369 A HN 0.100 nan 8.150 nan 0.000 0.443 370 V N -0.313 119.642 119.914 0.069 0.000 2.358 370 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 370 V C 2.570 178.692 176.094 0.047 0.000 1.047 370 V CA 2.111 64.440 62.300 0.049 0.000 1.035 370 V CB -0.830 31.008 31.823 0.026 0.000 0.658 370 V HN 0.518 nan 8.190 nan 0.000 0.452 371 R N 0.049 120.580 120.500 0.052 0.000 2.091 371 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 371 R C 2.631 178.961 176.300 0.051 0.000 1.136 371 R CA 1.882 58.012 56.100 0.049 0.000 0.959 371 R CB -0.363 29.971 30.300 0.055 0.000 0.856 371 R HN 0.519 nan 8.270 nan 0.000 0.437 372 S N 0.594 116.339 115.700 0.074 0.000 2.343 372 S HA -0.160 4.310 4.470 -0.001 0.000 0.219 372 S C 1.937 176.518 174.600 -0.033 0.000 1.033 372 S CA 1.411 59.634 58.200 0.039 0.000 1.014 372 S CB -0.155 63.108 63.200 0.105 0.000 0.915 372 S HN 0.262 nan 8.310 nan 0.000 0.435 373 M N 1.146 120.735 119.600 -0.017 0.000 2.108 373 M HA -0.177 4.303 4.480 -0.001 0.000 0.261 373 M C 2.224 178.509 176.300 -0.026 0.000 1.066 373 M CA 1.505 56.777 55.300 -0.048 0.000 1.107 373 M CB -0.570 32.027 32.600 -0.006 0.000 1.356 373 M HN 0.342 nan 8.290 nan 0.000 0.406 374 E N -0.016 120.184 120.200 -0.000 0.000 2.150 374 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 374 E C 2.000 178.606 176.600 0.010 0.000 0.985 374 E CA 0.962 57.366 56.400 0.007 0.000 0.814 374 E CB -0.051 29.657 29.700 0.014 0.000 0.752 374 E HN 0.392 nan 8.360 nan 0.000 0.466 375 K N 0.635 121.041 120.400 0.010 0.000 2.097 375 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 375 K C 2.030 178.643 176.600 0.022 0.000 1.050 375 K CA 0.803 57.099 56.287 0.016 0.000 0.938 375 K CB 0.159 32.672 32.500 0.021 0.000 0.718 375 K HN -0.045 nan 8.250 nan 0.000 0.442 376 V N 1.451 121.369 119.914 0.006 0.000 2.270 376 V HA -0.276 3.844 4.120 -0.001 0.000 0.245 376 V C 2.320 178.474 176.094 0.101 0.000 1.043 376 V CA 1.869 64.196 62.300 0.045 0.000 1.014 376 V CB -0.355 31.436 31.823 -0.054 0.000 0.645 376 V HN 0.391 nan 8.190 nan 0.000 0.447 377 M N -0.420 119.205 119.600 0.042 0.000 2.267 377 M HA -0.222 4.257 4.480 -0.001 0.000 0.263 377 M C 2.197 178.537 176.300 0.066 0.000 1.063 377 M CA 1.858 57.190 55.300 0.054 0.000 1.090 377 M CB -0.462 32.147 32.600 0.016 0.000 1.392 377 M HN 0.463 nan 8.290 nan 0.000 0.422 378 E N 1.245 121.471 120.200 0.045 0.000 2.047 378 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 378 E C 1.801 178.411 176.600 0.016 0.000 0.987 378 E CA 1.180 57.594 56.400 0.024 0.000 0.799 378 E CB 0.024 29.733 29.700 0.015 0.000 0.752 378 E HN 0.517 nan 8.360 nan 0.000 0.449 379 I N 0.217 120.805 120.570 0.031 0.000 2.286 379 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 379 I C 2.096 178.200 176.117 -0.021 0.000 1.104 379 I CA 0.843 62.132 61.300 -0.018 0.000 1.397 379 I CB -0.218 37.758 38.000 -0.040 0.000 1.072 379 I HN 0.190 nan 8.210 nan 0.000 0.417 380 H N 0.220 119.387 119.070 0.161 0.000 2.539 380 H HA 0.107 4.662 4.556 -0.001 0.000 0.267 380 H C 2.287 177.773 175.328 0.264 0.000 0.982 380 H CA 0.940 57.178 56.048 0.318 0.000 1.146 380 H CB 0.312 30.243 29.762 0.282 0.000 1.382 380 H HN 0.357 nan 8.280 nan 0.000 0.577 381 S N 0.335 116.134 115.700 0.164 0.000 2.428 381 S HA -0.111 4.358 4.470 -0.001 0.000 0.230 381 S C 1.921 176.491 174.600 -0.049 0.000 1.014 381 S CA 0.592 58.843 58.200 0.084 0.000 0.957 381 S CB 0.057 63.276 63.200 0.031 0.000 0.784 381 S HN 0.246 nan 8.310 nan 0.000 0.499 382 K N -0.094 120.162 120.400 -0.240 0.000 2.362 382 K HA -0.044 4.276 4.320 -0.001 0.000 0.200 382 K C 0.435 176.620 176.600 -0.691 0.000 1.046 382 K CA 1.022 56.982 56.287 -0.544 0.000 0.952 382 K CB -0.075 31.915 32.500 -0.849 0.000 0.753 382 K HN 0.592 nan 8.250 nan 0.000 0.466 383 Y N -2.520 117.706 120.300 -0.124 0.000 2.471 383 Y HA 0.226 4.775 4.550 -0.001 0.000 0.249 383 Y C -0.515 174.948 175.900 -0.728 0.000 1.116 383 Y CA -0.742 57.109 58.100 -0.416 0.000 1.240 383 Y CB 0.523 38.709 38.460 -0.456 0.000 1.251 383 Y HN -0.014 nan 8.280 nan 0.000 0.527 384 W N -0.446 120.884 121.300 0.051 0.000 3.032 384 W HA 0.545 5.205 4.660 -0.001 0.000 0.335 384 W C 0.888 177.410 176.519 0.006 0.000 1.154 384 W CA -0.999 56.360 57.345 0.024 0.000 1.204 384 W CB 1.210 30.683 29.460 0.021 0.000 1.416 384 W HN -0.386 nan 8.180 nan 0.000 0.521 385 R N 0.610 121.256 120.500 0.244 0.000 2.057 385 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 385 R C 2.059 178.428 176.300 0.115 0.000 1.136 385 R CA 2.060 58.238 56.100 0.131 0.000 0.952 385 R CB -0.714 29.651 30.300 0.109 0.000 0.848 385 R HN 0.724 nan 8.270 nan 0.000 0.430 386 C N 0.030 119.408 119.300 0.130 0.000 2.437 386 C HA 0.135 4.594 4.460 -0.001 0.000 0.283 386 C C 2.118 177.146 174.990 0.064 0.000 1.424 386 C CA -0.026 59.039 59.018 0.078 0.000 1.782 386 C CB -1.065 26.710 27.740 0.058 0.000 1.833 386 C HN 0.352 nan 8.230 nan 0.000 0.532 387 L N 0.349 121.630 121.223 0.096 0.000 2.610 387 L HA 0.025 4.364 4.340 -0.001 0.000 0.232 387 L C 2.570 179.474 176.870 0.057 0.000 1.149 387 L CA 0.888 55.774 54.840 0.076 0.000 0.872 387 L CB -0.521 41.610 42.059 0.119 0.000 0.992 387 L HN 0.494 nan 8.230 nan 0.000 0.447 388 Q N -0.866 118.965 119.800 0.052 0.000 2.352 388 Q HA 0.026 4.366 4.340 -0.001 0.000 0.212 388 Q C 2.559 178.571 176.000 0.021 0.000 0.888 388 Q CA 0.424 56.243 55.803 0.027 0.000 0.934 388 Q CB 0.353 29.102 28.738 0.018 0.000 1.093 388 Q HN 0.481 nan 8.270 nan 0.000 0.523 389 R N 0.860 121.376 120.500 0.027 0.000 2.055 389 R HA 0.016 4.355 4.340 -0.001 0.000 0.228 389 R C 1.443 177.752 176.300 0.015 0.000 1.143 389 R CA 1.703 57.815 56.100 0.021 0.000 0.945 389 R CB -1.293 29.021 30.300 0.024 0.000 0.841 389 R HN 0.164 nan 8.270 nan 0.000 0.429 390 T N 0.232 114.795 114.554 0.015 0.000 2.936 390 T HA 0.481 4.830 4.350 -0.001 0.000 0.282 390 T C 0.224 174.929 174.700 0.009 0.000 1.003 390 T CA 0.009 62.116 62.100 0.011 0.000 1.005 390 T CB 1.650 70.524 68.868 0.011 0.000 1.097 390 T HN 0.606 nan 8.240 nan 0.000 0.532 391 T N -1.298 113.260 114.554 0.007 0.000 2.918 391 T HA 0.450 4.800 4.350 -0.001 0.000 0.283 391 T C 0.507 175.211 174.700 0.006 0.000 1.001 391 T CA -0.846 61.258 62.100 0.006 0.000 1.041 391 T CB 1.066 69.937 68.868 0.005 0.000 1.028 391 T HN 0.501 nan 8.240 nan 0.000 0.511 392 S N 1.157 116.861 115.700 0.006 0.000 2.629 392 S HA 0.128 4.597 4.470 -0.001 0.000 0.302 392 S C 1.163 175.766 174.600 0.005 0.000 1.244 392 S CA 0.057 58.261 58.200 0.006 0.000 1.098 392 S CB -0.673 62.531 63.200 0.007 0.000 0.858 392 S HN 0.979 nan 8.310 nan 0.000 0.502 393 T N 2.429 116.986 114.554 0.005 0.000 3.215 393 T HA 0.463 4.812 4.350 -0.001 0.000 0.271 393 T C 1.361 176.065 174.700 0.006 0.000 1.012 393 T CA 0.057 62.160 62.100 0.005 0.000 0.899 393 T CB 0.318 69.189 68.868 0.006 0.000 1.089 393 T HN 0.580 nan 8.240 nan 0.000 0.552 394 A N 1.451 124.274 122.820 0.006 0.000 2.019 394 A HA 0.285 4.605 4.320 -0.001 0.000 0.219 394 A C 2.447 180.037 177.584 0.009 0.000 1.164 394 A CA 1.325 53.368 52.037 0.009 0.000 0.644 394 A CB -1.319 17.688 19.000 0.011 0.000 0.805 394 A HN 0.631 nan 8.150 nan 0.000 0.449 395 G N -0.249 108.555 108.800 0.006 0.000 2.448 395 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.219 395 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.219 395 G C 1.050 175.949 174.900 -0.002 0.000 1.127 395 G CA 0.082 45.184 45.100 0.002 0.000 0.766 395 G HN 0.558 nan 8.290 nan 0.000 0.552 396 R N 0.640 121.139 120.500 -0.002 0.000 2.738 396 R HA 0.342 4.682 4.340 -0.001 0.000 0.268 396 R C 0.818 177.113 176.300 -0.010 0.000 1.062 396 R CA 0.314 56.411 56.100 -0.005 0.000 1.158 396 R CB 0.588 30.886 30.300 -0.002 0.000 1.046 396 R HN 0.338 nan 8.270 nan 0.000 0.493 397 S N 0.596 116.287 115.700 -0.015 0.000 2.694 397 S HA 0.179 4.648 4.470 -0.001 0.000 0.278 397 S C 1.428 176.017 174.600 -0.019 0.000 1.152 397 S CA -0.835 57.351 58.200 -0.023 0.000 1.010 397 S CB 0.590 63.771 63.200 -0.032 0.000 1.104 397 S HN 0.578 nan 8.310 nan 0.000 0.547 398 L N 0.165 121.371 121.223 -0.027 0.000 1.976 398 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 398 L C 2.519 179.382 176.870 -0.012 0.000 1.071 398 L CA 1.517 56.345 54.840 -0.020 0.000 0.746 398 L CB -0.613 41.423 42.059 -0.037 0.000 0.890 398 L HN 0.700 nan 8.230 nan 0.000 0.432 399 I N -0.493 120.066 120.570 -0.019 0.000 2.361 399 I HA -0.284 3.885 4.170 -0.001 0.000 0.251 399 I C 2.217 178.329 176.117 -0.008 0.000 1.133 399 I CA 1.277 62.569 61.300 -0.012 0.000 1.413 399 I CB -0.307 37.682 38.000 -0.018 0.000 1.073 399 I HN 0.321 nan 8.210 nan 0.000 0.424 400 E N 0.677 120.870 120.200 -0.010 0.000 2.347 400 E HA -0.085 4.265 4.350 -0.001 0.000 0.196 400 E C 2.121 178.720 176.600 -0.002 0.000 1.008 400 E CA 0.897 57.293 56.400 -0.007 0.000 0.852 400 E CB 0.034 29.728 29.700 -0.010 0.000 0.783 400 E HN 0.537 nan 8.360 nan 0.000 0.505 401 A N 0.804 123.624 122.820 -0.000 0.000 2.014 401 A HA -0.077 4.242 4.320 -0.001 0.000 0.210 401 A C 2.063 179.652 177.584 0.008 0.000 1.188 401 A CA 0.278 52.318 52.037 0.005 0.000 0.731 401 A CB -0.043 18.962 19.000 0.008 0.000 0.858 401 A HN 0.097 nan 8.150 nan 0.000 0.464 402 Q N -0.022 119.783 119.800 0.008 0.000 2.084 402 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 402 Q C 1.769 177.774 176.000 0.009 0.000 0.978 402 Q CA 2.168 57.978 55.803 0.011 0.000 0.844 402 Q CB -0.196 28.549 28.738 0.012 0.000 0.898 402 Q HN 0.578 nan 8.270 nan 0.000 0.426 403 T N -0.269 114.288 114.554 0.005 0.000 2.857 403 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 403 T C 1.898 176.601 174.700 0.004 0.000 1.048 403 T CA 1.047 63.150 62.100 0.004 0.000 1.139 403 T CB -0.311 68.557 68.868 0.001 0.000 0.874 403 T HN 0.349 nan 8.240 nan 0.000 0.455 404 C N 2.113 121.416 119.300 0.004 0.000 2.456 404 C HA 0.006 4.465 4.460 -0.001 0.000 0.279 404 C C 2.705 177.699 174.990 0.006 0.000 1.427 404 C CA 0.570 59.590 59.018 0.004 0.000 1.778 404 C CB -1.047 26.695 27.740 0.004 0.000 1.842 404 C HN 0.741 nan 8.230 nan 0.000 0.531 405 E N 0.767 120.972 120.200 0.008 0.000 2.340 405 E HA 0.005 4.354 4.350 -0.001 0.000 0.194 405 E C 0.487 177.093 176.600 0.010 0.000 0.996 405 E CA 0.136 56.542 56.400 0.010 0.000 0.869 405 E CB -0.262 29.445 29.700 0.013 0.000 0.835 405 E HN 0.686 nan 8.360 nan 0.000 0.493 406 N N 0.000 118.705 118.700 0.009 0.000 1.763 406 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 406 N CA 0.000 53.055 53.050 0.009 0.000 0.885 406 N CB 0.000 38.492 38.487 0.008 0.000 1.341 406 N HN 0.000 nan 8.380 nan 0.000 0.667