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 3pu4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 0.490 120.402 119.914 -0.003 0.000 2.794 3 V HA -0.061 4.059 4.120 0.001 0.000 0.260 3 V C 1.341 177.434 176.094 -0.003 0.000 1.103 3 V CA 1.889 64.187 62.300 -0.003 0.000 1.125 3 V CB -0.488 31.333 31.823 -0.003 0.000 0.702 3 V HN 0.714 nan 8.190 nan 0.000 0.494 4 T N 0.384 114.937 114.554 -0.002 0.000 2.841 4 T HA 0.603 4.954 4.350 0.001 0.000 0.285 4 T C -1.090 173.609 174.700 -0.002 0.000 0.991 4 T CA -0.362 61.737 62.100 -0.002 0.000 0.966 4 T CB 1.464 70.331 68.868 -0.002 0.000 0.962 4 T HN -0.074 nan 8.240 nan 0.000 0.438 5 V N 6.396 126.309 119.914 -0.001 0.000 2.483 5 V HA 0.556 4.677 4.120 0.001 0.000 0.297 5 V C -0.427 175.667 176.094 -0.001 0.000 1.027 5 V CA -0.927 61.372 62.300 -0.001 0.000 0.855 5 V CB 1.810 33.632 31.823 -0.001 0.000 0.995 5 V HN 0.879 nan 8.190 nan 0.000 0.424 6 K N 3.490 123.890 120.400 -0.001 0.000 2.208 6 K HA 0.717 5.037 4.320 0.001 0.000 0.247 6 K C -0.481 176.119 176.600 -0.000 0.000 0.953 6 K CA -0.950 55.337 56.287 -0.000 0.000 0.837 6 K CB 2.187 34.687 32.500 -0.001 0.000 1.131 6 K HN 0.534 nan 8.250 nan 0.000 0.431 7 R N 3.129 123.629 120.500 -0.000 0.000 2.202 7 R HA 0.145 4.486 4.340 0.001 0.000 0.334 7 R C 1.232 177.532 176.300 0.000 0.000 1.036 7 R CA -0.325 55.775 56.100 0.000 0.000 0.878 7 R CB 0.338 30.638 30.300 0.000 0.000 1.067 7 R HN 0.969 nan 8.270 nan 0.000 0.457 8 I N 3.756 124.326 120.570 0.000 0.000 2.163 8 I HA -0.258 3.912 4.170 0.001 0.000 0.243 8 I C 1.380 177.497 176.117 0.000 0.000 1.085 8 I CA 1.209 62.509 61.300 0.000 0.000 1.347 8 I CB -0.207 37.793 38.000 0.000 0.000 1.044 8 I HN 0.613 nan 8.210 nan 0.000 0.408 9 I N 2.662 123.232 120.570 0.000 0.000 2.300 9 I HA -0.268 3.902 4.170 0.001 0.000 0.252 9 I C 1.271 177.388 176.117 0.000 0.000 1.119 9 I CA 2.438 63.738 61.300 0.000 0.000 1.384 9 I CB -1.155 36.845 38.000 0.001 0.000 1.062 9 I HN 0.753 nan 8.210 nan 0.000 0.426 10 D N -2.441 117.959 120.400 0.000 0.000 2.615 10 D HA -0.009 4.631 4.640 0.001 0.000 0.274 10 D C 0.256 176.556 176.300 -0.000 0.000 1.512 10 D CA -0.214 53.786 54.000 0.000 0.000 0.803 10 D CB -0.702 40.098 40.800 0.000 0.000 1.182 10 D HN 0.106 nan 8.370 nan 0.000 0.473 11 N N 0.698 119.398 118.700 -0.000 0.000 2.696 11 N HA -0.165 4.575 4.740 0.001 0.000 0.249 11 N C -0.411 175.099 175.510 -0.000 0.000 1.090 11 N CA 1.650 54.700 53.050 -0.000 0.000 0.716 11 N CB -1.976 36.511 38.487 -0.000 0.000 1.020 11 N HN 0.717 nan 8.380 nan 0.000 0.548 12 T N -2.838 111.715 114.554 -0.000 0.000 2.907 12 T HA 0.586 4.936 4.350 0.001 0.000 0.284 12 T C 0.745 175.444 174.700 -0.000 0.000 1.004 12 T CA -0.898 61.202 62.100 -0.000 0.000 1.063 12 T CB 2.341 71.209 68.868 -0.000 0.000 0.992 12 T HN 0.078 nan 8.240 nan 0.000 0.483 13 V N 2.167 122.081 119.914 -0.001 0.000 2.583 13 V HA 0.528 4.649 4.120 0.001 0.000 0.287 13 V C 0.242 176.336 176.094 -0.001 0.000 1.051 13 V CA -0.986 61.314 62.300 -0.001 0.000 1.010 13 V CB 0.181 32.004 31.823 -0.001 0.000 0.988 13 V HN 0.983 nan 8.190 nan 0.000 0.478 14 I N 4.099 124.669 120.570 -0.001 0.000 2.530 14 I HA 0.574 4.744 4.170 0.001 0.000 0.297 14 I C -0.682 175.434 176.117 -0.001 0.000 1.011 14 I CA -0.812 60.488 61.300 -0.001 0.000 1.107 14 I CB 2.072 40.071 38.000 -0.001 0.000 1.285 14 I HN 0.512 nan 8.210 nan 0.000 0.436 15 V N 7.832 127.745 119.914 -0.001 0.000 2.250 15 V HA 0.322 4.443 4.120 0.001 0.000 0.268 15 V C -2.262 173.831 176.094 -0.002 0.000 1.043 15 V CA -1.516 60.782 62.300 -0.002 0.000 0.814 15 V CB 0.336 32.158 31.823 -0.002 0.000 1.072 15 V HN 0.642 nan 8.190 nan 0.000 0.451 16 P HA 0.235 nan 4.420 nan 0.000 0.262 16 P C -0.462 176.836 177.300 -0.003 0.000 1.199 16 P CA 0.248 63.346 63.100 -0.002 0.000 0.763 16 P CB 0.260 31.959 31.700 -0.003 0.000 0.790 17 K N 3.140 123.538 120.400 -0.003 0.000 2.512 17 K HA 0.835 5.156 4.320 0.001 0.000 0.263 17 K C -1.041 175.557 176.600 -0.004 0.000 0.966 17 K CA -1.192 55.093 56.287 -0.004 0.000 0.851 17 K CB 2.063 34.561 32.500 -0.003 0.000 1.395 17 K HN 0.341 nan 8.250 nan 0.000 0.440 18 L N -1.732 119.488 121.223 -0.004 0.000 2.465 18 L HA 0.648 4.988 4.340 0.001 0.000 0.257 18 L C -2.639 174.228 176.870 -0.005 0.000 0.988 18 L CA -2.120 52.717 54.840 -0.004 0.000 0.827 18 L CB 1.071 43.127 42.059 -0.005 0.000 1.397 18 L HN 0.470 nan 8.230 nan 0.000 0.410 19 P HA 0.110 nan 4.420 nan 0.000 0.265 19 P C -0.365 176.932 177.300 -0.005 0.000 1.167 19 P CA 0.295 63.393 63.100 -0.004 0.000 0.760 19 P CB 0.393 32.091 31.700 -0.003 0.000 0.783 20 A N 2.713 125.531 122.820 -0.005 0.000 2.409 20 A HA 0.297 4.618 4.320 0.001 0.000 0.262 20 A C 0.372 177.952 177.584 -0.006 0.000 1.113 20 A CA -0.210 51.824 52.037 -0.006 0.000 0.790 20 A CB -0.070 18.927 19.000 -0.005 0.000 1.046 20 A HN 0.597 nan 8.150 nan 0.000 0.496 21 N N 0.749 119.444 118.700 -0.008 0.000 2.384 21 N HA 0.462 5.203 4.740 0.001 0.000 0.301 21 N C 0.071 175.576 175.510 -0.010 0.000 1.133 21 N CA -0.322 52.723 53.050 -0.009 0.000 0.853 21 N CB 2.065 40.545 38.487 -0.011 0.000 1.241 21 N HN 0.702 nan 8.380 nan 0.000 0.502 22 E N 0.038 120.232 120.200 -0.010 0.000 2.872 22 E HA 0.105 4.455 4.350 0.001 0.000 0.221 22 E C -1.112 175.479 176.600 -0.015 0.000 1.119 22 E CA 0.313 56.706 56.400 -0.011 0.000 1.048 22 E CB -0.302 29.393 29.700 -0.008 0.000 2.574 22 E HN 0.749 nan 8.360 nan 0.000 0.568 23 D N 1.635 122.025 120.400 -0.016 0.000 3.137 23 D HA -0.159 4.482 4.640 0.001 0.000 0.196 23 D C -2.322 173.960 176.300 -0.031 0.000 1.270 23 D CA 0.153 54.139 54.000 -0.023 0.000 0.716 23 D CB -1.507 39.278 40.800 -0.025 0.000 0.891 23 D HN 0.004 nan 8.370 nan 0.000 0.396 24 P HA 0.223 nan 4.420 nan 0.000 0.275 24 P C 0.460 177.730 177.300 -0.051 0.000 1.227 24 P CA -0.849 62.235 63.100 -0.027 0.000 0.781 24 P CB 1.176 32.872 31.700 -0.007 0.000 0.906 25 V N -0.018 119.843 119.914 -0.089 0.000 3.264 25 V HA 0.402 4.523 4.120 0.001 0.000 0.304 25 V C 0.018 176.024 176.094 -0.146 0.000 1.086 25 V CA -0.321 61.872 62.300 -0.178 0.000 1.090 25 V CB 0.307 31.919 31.823 -0.352 0.000 1.112 25 V HN 0.436 nan 8.190 nan 0.000 0.472 26 E N 0.864 120.949 120.200 -0.192 0.000 2.216 26 E HA 0.485 4.835 4.350 0.001 0.000 0.260 26 E C -1.657 174.864 176.600 -0.132 0.000 0.880 26 E CA -0.442 55.911 56.400 -0.078 0.000 0.765 26 E CB 1.718 31.401 29.700 -0.028 0.000 1.174 26 E HN 0.722 nan 8.360 nan 0.000 0.417 27 Y N 2.202 122.500 120.300 -0.003 0.000 2.298 27 Y HA 0.144 4.694 4.550 0.001 0.000 0.329 27 Y C -1.390 174.543 175.900 0.056 0.000 1.293 27 Y CA -1.787 56.341 58.100 0.046 0.000 1.388 27 Y CB 0.126 38.636 38.460 0.083 0.000 1.309 27 Y HN 0.479 nan 8.280 nan 0.000 0.544 28 P HA -0.130 nan 4.420 nan 0.000 0.213 28 P C 1.199 178.493 177.300 -0.009 0.000 1.169 28 P CA 2.265 65.372 63.100 0.011 0.000 0.885 28 P CB -0.042 31.676 31.700 0.029 0.000 0.779 29 A N 0.627 123.558 122.820 0.185 0.000 1.870 29 A HA -0.230 4.090 4.320 0.001 0.000 0.219 29 A C 1.075 178.811 177.584 0.252 0.000 1.224 29 A CA 2.200 54.435 52.037 0.331 0.000 0.650 29 A CB -2.021 17.280 19.000 0.502 0.000 0.836 29 A HN 0.157 nan 8.150 nan 0.000 0.454 30 D N -1.869 118.659 120.400 0.214 0.000 2.817 30 D HA 0.202 4.842 4.640 0.001 0.000 0.226 30 D C 0.120 176.509 176.300 0.148 0.000 1.080 30 D CA 0.727 54.818 54.000 0.153 0.000 1.114 30 D CB -0.392 40.488 40.800 0.134 0.000 1.159 30 D HN 0.702 nan 8.370 nan 0.000 0.449 31 Y N -1.330 118.936 120.300 -0.057 0.000 2.811 31 Y HA 0.109 4.659 4.550 0.001 0.000 0.256 31 Y C 0.697 176.429 175.900 -0.279 0.000 1.135 31 Y CA -0.238 57.737 58.100 -0.209 0.000 1.178 31 Y CB -0.228 38.014 38.460 -0.363 0.000 1.385 31 Y HN -0.084 nan 8.280 nan 0.000 0.498 32 F N 2.524 122.496 119.950 0.035 0.000 2.773 32 F HA 0.129 4.656 4.527 0.001 0.000 0.299 32 F C 1.977 177.726 175.800 -0.086 0.000 1.204 32 F CA 0.862 58.812 58.000 -0.083 0.000 1.454 32 F CB -0.252 38.773 39.000 0.041 0.000 1.117 32 F HN 0.064 nan 8.300 nan 0.000 0.590 33 R N 0.169 120.682 120.500 0.022 0.000 2.056 33 R HA -0.077 4.263 4.340 0.001 0.000 0.227 33 R C 2.021 178.258 176.300 -0.105 0.000 1.149 33 R CA 1.051 57.146 56.100 -0.008 0.000 0.937 33 R CB -0.214 30.085 30.300 -0.000 0.000 0.835 33 R HN 0.029 nan 8.270 nan 0.000 0.430 34 K N 0.877 121.147 120.400 -0.216 0.000 1.980 34 K HA -0.115 4.205 4.320 0.001 0.000 0.229 34 K C 1.341 177.765 176.600 -0.294 0.000 1.026 34 K CA 1.401 57.526 56.287 -0.270 0.000 1.055 34 K CB -0.726 31.553 32.500 -0.369 0.000 0.741 34 K HN 0.006 nan 8.250 nan 0.000 0.448 35 S N -0.344 115.059 115.700 -0.494 0.000 2.617 35 S HA 0.170 4.640 4.470 0.001 0.000 0.259 35 S C 0.329 174.797 174.600 -0.220 0.000 1.301 35 S CA -0.080 57.901 58.200 -0.365 0.000 0.984 35 S CB 0.571 63.503 63.200 -0.447 0.000 0.954 35 S HN 0.262 nan 8.310 nan 0.000 0.572 36 K N 0.614 120.967 120.400 -0.078 0.000 2.734 36 K HA 0.287 4.608 4.320 0.001 0.000 0.200 36 K C -1.177 175.470 176.600 0.078 0.000 1.120 36 K CA -0.201 56.131 56.287 0.074 0.000 1.067 36 K CB 0.189 32.715 32.500 0.043 0.000 0.771 36 K HN 0.748 nan 8.250 nan 0.000 0.481 37 E N -0.392 119.822 120.200 0.022 0.000 2.375 37 E HA 0.247 4.597 4.350 0.001 0.000 0.280 37 E C -1.112 175.451 176.600 -0.061 0.000 0.972 37 E CA -1.165 55.229 56.400 -0.009 0.000 0.782 37 E CB 1.085 30.761 29.700 -0.040 0.000 1.229 37 E HN 0.082 nan 8.360 nan 0.000 0.439 38 I N 0.249 120.744 120.570 -0.125 0.000 2.337 38 I HA 0.422 4.592 4.170 0.001 0.000 0.285 38 I C -2.617 173.382 176.117 -0.197 0.000 1.041 38 I CA -2.514 58.673 61.300 -0.188 0.000 1.199 38 I CB 1.067 38.848 38.000 -0.365 0.000 1.370 38 I HN 0.277 nan 8.210 nan 0.000 0.470 39 P HA 0.087 nan 4.420 nan 0.000 0.271 39 P C -0.946 176.067 177.300 -0.478 0.000 1.220 39 P CA -0.056 62.812 63.100 -0.388 0.000 0.768 39 P CB 1.308 32.700 31.700 -0.515 0.000 0.848 40 L N 5.286 126.257 121.223 -0.420 0.000 2.366 40 L HA 0.299 4.639 4.340 0.001 0.000 0.266 40 L C -0.554 176.135 176.870 -0.302 0.000 1.010 40 L CA -1.080 53.585 54.840 -0.293 0.000 0.879 40 L CB 0.407 42.407 42.059 -0.098 0.000 1.228 40 L HN 0.260 nan 8.230 nan 0.000 0.439 41 Y N 4.523 124.779 120.300 -0.073 0.000 2.603 41 Y HA 0.115 4.665 4.550 0.001 0.000 0.341 41 Y C 0.773 176.592 175.900 -0.134 0.000 1.272 41 Y CA -0.700 57.338 58.100 -0.103 0.000 1.891 41 Y CB -0.626 37.790 38.460 -0.073 0.000 1.910 41 Y HN 0.331 nan 8.280 nan 0.000 0.432 42 I N 2.762 123.267 120.570 -0.108 0.000 2.494 42 I HA -0.067 4.103 4.170 0.001 0.000 0.289 42 I C 0.692 176.714 176.117 -0.158 0.000 1.106 42 I CA 0.268 61.449 61.300 -0.198 0.000 1.369 42 I CB 0.032 37.738 38.000 -0.490 0.000 1.410 42 I HN 0.556 nan 8.210 nan 0.000 0.523 43 N N 4.406 123.048 118.700 -0.097 0.000 2.226 43 N HA 0.093 4.833 4.740 0.001 0.000 0.250 43 N C 0.272 175.729 175.510 -0.088 0.000 1.276 43 N CA 0.211 53.211 53.050 -0.083 0.000 0.924 43 N CB -0.366 38.074 38.487 -0.078 0.000 1.162 43 N HN 0.552 nan 8.380 nan 0.000 0.416 44 T N -0.064 114.447 114.554 -0.071 0.000 2.826 44 T HA -0.032 4.318 4.350 0.001 0.000 0.301 44 T C -0.011 174.668 174.700 -0.034 0.000 1.038 44 T CA 0.417 62.489 62.100 -0.048 0.000 1.134 44 T CB -0.266 68.579 68.868 -0.039 0.000 1.083 44 T HN 0.291 nan 8.240 nan 0.000 0.494 45 T N 3.655 118.198 114.554 -0.018 0.000 3.327 45 T HA 0.400 4.751 4.350 0.001 0.000 0.373 45 T C -0.080 174.634 174.700 0.025 0.000 1.589 45 T CA -0.879 61.221 62.100 0.000 0.000 1.497 45 T CB 0.449 69.308 68.868 -0.016 0.000 1.032 45 T HN 0.419 nan 8.240 nan 0.000 0.640 46 K N 1.297 121.725 120.400 0.047 0.000 2.267 46 K HA 0.688 5.008 4.320 0.001 0.000 0.236 46 K C 0.574 177.221 176.600 0.077 0.000 1.030 46 K CA -0.830 55.496 56.287 0.064 0.000 0.930 46 K CB 0.531 33.083 32.500 0.087 0.000 1.182 46 K HN 0.342 nan 8.250 nan 0.000 0.474 47 S N 0.833 116.582 115.700 0.081 0.000 2.563 47 S HA 0.003 4.473 4.470 0.001 0.000 0.284 47 S C 1.144 175.800 174.600 0.093 0.000 1.331 47 S CA -0.398 57.845 58.200 0.072 0.000 1.047 47 S CB 0.098 63.333 63.200 0.059 0.000 0.859 47 S HN 0.410 nan 8.310 nan 0.000 0.514 48 L N 4.203 125.473 121.223 0.077 0.000 2.072 48 L HA -0.009 4.331 4.340 0.001 0.000 0.205 48 L C 2.890 179.831 176.870 0.118 0.000 1.079 48 L CA 1.850 56.752 54.840 0.103 0.000 0.752 48 L CB -2.520 39.572 42.059 0.056 0.000 0.906 48 L HN 0.908 nan 8.230 nan 0.000 0.436 49 S N 0.111 115.852 115.700 0.069 0.000 2.387 49 S HA -0.223 4.248 4.470 0.001 0.000 0.230 49 S C 1.624 176.227 174.600 0.004 0.000 1.035 49 S CA 1.809 60.031 58.200 0.036 0.000 1.014 49 S CB -0.145 63.064 63.200 0.014 0.000 0.836 49 S HN 0.418 nan 8.310 nan 0.000 0.466 50 D N 1.095 121.507 120.400 0.021 0.000 2.084 50 D HA -0.025 4.616 4.640 0.001 0.000 0.196 50 D C 2.078 178.371 176.300 -0.011 0.000 0.985 50 D CA 1.196 55.177 54.000 -0.031 0.000 0.826 50 D CB -0.590 40.281 40.800 0.117 0.000 0.978 50 D HN 0.392 nan 8.370 nan 0.000 0.456 51 L N 0.623 121.953 121.223 0.177 0.000 2.012 51 L HA -0.172 4.168 4.340 0.001 0.000 0.210 51 L C 2.673 179.579 176.870 0.059 0.000 1.073 51 L CA 1.112 56.089 54.840 0.229 0.000 0.748 51 L CB -0.404 41.817 42.059 0.271 0.000 0.891 51 L HN -0.006 nan 8.230 nan 0.000 0.431 52 R N 0.164 120.706 120.500 0.069 0.000 2.153 52 R HA -0.209 4.131 4.340 0.001 0.000 0.252 52 R C 2.116 178.329 176.300 -0.144 0.000 1.158 52 R CA 1.743 57.774 56.100 -0.115 0.000 0.975 52 R CB -0.522 29.810 30.300 0.054 0.000 0.871 52 R HN 0.470 nan 8.270 nan 0.000 0.450 53 G N -0.408 108.308 108.800 -0.140 0.000 2.464 53 G HA2 -0.268 3.692 3.960 0.001 0.000 0.214 53 G HA3 -0.268 3.692 3.960 0.001 0.000 0.214 53 G C 0.966 175.761 174.900 -0.174 0.000 1.218 53 G CA 0.813 45.794 45.100 -0.200 0.000 0.794 53 G HN 0.369 nan 8.290 nan 0.000 0.542 54 Y N 1.251 121.457 120.300 -0.157 0.000 2.181 54 Y HA -0.218 4.333 4.550 0.001 0.000 0.284 54 Y C 3.056 178.881 175.900 -0.125 0.000 1.179 54 Y CA 1.511 59.490 58.100 -0.201 0.000 1.179 54 Y CB -0.783 37.366 38.460 -0.518 0.000 0.973 54 Y HN 0.163 nan 8.280 nan 0.000 0.519 55 V N -2.913 116.995 119.914 -0.009 0.000 2.283 55 V HA -0.239 3.882 4.120 0.001 0.000 0.239 55 V C 1.926 178.008 176.094 -0.020 0.000 1.035 55 V CA 1.415 63.687 62.300 -0.046 0.000 1.018 55 V CB -1.626 30.065 31.823 -0.220 0.000 0.658 55 V HN 0.275 nan 8.190 nan 0.000 0.459 56 Y N 1.547 121.747 120.300 -0.167 0.000 2.228 56 Y HA -0.293 4.257 4.550 0.001 0.000 0.285 56 Y C 2.812 178.677 175.900 -0.058 0.000 1.178 56 Y CA 2.498 60.530 58.100 -0.113 0.000 1.202 56 Y CB -0.264 38.135 38.460 -0.103 0.000 0.974 56 Y HN 0.463 nan 8.280 nan 0.000 0.527 57 Q N -0.672 119.222 119.800 0.157 0.000 1.922 57 Q HA -0.096 4.245 4.340 0.001 0.000 0.201 57 Q C 2.574 178.601 176.000 0.045 0.000 0.979 57 Q CA 1.350 57.211 55.803 0.097 0.000 0.841 57 Q CB -0.806 27.966 28.738 0.057 0.000 0.903 57 Q HN 0.513 nan 8.270 nan 0.000 0.431 58 G N 1.616 110.454 108.800 0.064 0.000 2.550 58 G HA2 -0.281 3.680 3.960 0.001 0.000 0.222 58 G HA3 -0.281 3.680 3.960 0.001 0.000 0.222 58 G C 1.441 176.371 174.900 0.049 0.000 1.113 58 G CA 1.099 46.245 45.100 0.076 0.000 0.748 58 G HN 0.313 nan 8.290 nan 0.000 0.585 59 L N -0.386 120.845 121.223 0.014 0.000 1.993 59 L HA -0.016 4.324 4.340 0.001 0.000 0.206 59 L C 3.003 179.819 176.870 -0.090 0.000 1.074 59 L CA 1.512 56.340 54.840 -0.020 0.000 0.746 59 L CB -0.416 41.600 42.059 -0.073 0.000 0.896 59 L HN 0.159 nan 8.230 nan 0.000 0.435 60 K N -0.391 119.928 120.400 -0.136 0.000 2.160 60 K HA -0.207 4.113 4.320 0.001 0.000 0.206 60 K C 2.312 178.876 176.600 -0.061 0.000 1.047 60 K CA 1.608 57.825 56.287 -0.117 0.000 0.930 60 K CB -0.229 32.214 32.500 -0.096 0.000 0.720 60 K HN 0.276 nan 8.250 nan 0.000 0.450 61 S N -0.523 115.160 115.700 -0.029 0.000 2.349 61 S HA -0.117 4.353 4.470 0.001 0.000 0.216 61 S C 1.471 176.053 174.600 -0.029 0.000 1.033 61 S CA 1.908 60.102 58.200 -0.010 0.000 1.021 61 S CB -0.167 63.044 63.200 0.018 0.000 0.968 61 S HN 0.498 nan 8.310 nan 0.000 0.426 62 G N 1.348 110.129 108.800 -0.032 0.000 2.200 62 G HA2 -0.003 3.958 3.960 0.001 0.000 0.145 62 G HA3 -0.003 3.958 3.960 0.001 0.000 0.145 62 G C -0.385 174.504 174.900 -0.018 0.000 1.021 62 G CA 0.160 45.227 45.100 -0.055 0.000 0.720 62 G HN 1.077 nan 8.290 nan 0.000 0.494 63 N N -1.205 117.511 118.700 0.026 0.000 2.710 63 N HA 0.553 5.294 4.740 0.001 0.000 0.257 63 N C -2.073 173.500 175.510 0.105 0.000 1.140 63 N CA 0.006 53.097 53.050 0.067 0.000 0.953 63 N CB 2.202 40.719 38.487 0.051 0.000 1.664 63 N HN 0.940 nan 8.380 nan 0.000 0.497 64 V N 0.709 120.713 119.914 0.150 0.000 2.950 64 V HA 0.431 4.552 4.120 0.001 0.000 0.295 64 V C -0.714 175.466 176.094 0.144 0.000 1.297 64 V CA -0.464 61.934 62.300 0.163 0.000 0.962 64 V CB 1.727 33.656 31.823 0.177 0.000 1.081 64 V HN 0.963 nan 8.190 nan 0.000 0.432 65 S N 4.936 120.698 115.700 0.103 0.000 2.549 65 S HA 0.145 4.616 4.470 0.001 0.000 0.286 65 S C 1.056 175.604 174.600 -0.086 0.000 1.314 65 S CA 0.466 58.655 58.200 -0.019 0.000 1.062 65 S CB 0.751 63.839 63.200 -0.186 0.000 0.865 65 S HN 0.985 nan 8.310 nan 0.000 0.498 66 I N 6.662 127.147 120.570 -0.141 0.000 2.163 66 I HA -0.168 4.002 4.170 0.001 0.000 0.243 66 I C 1.874 177.842 176.117 -0.248 0.000 1.085 66 I CA 1.484 62.586 61.300 -0.331 0.000 1.347 66 I CB -0.382 37.444 38.000 -0.290 0.000 1.044 66 I HN 0.817 nan 8.210 nan 0.000 0.408 67 I N -0.012 120.442 120.570 -0.192 0.000 2.236 67 I HA -0.398 3.772 4.170 0.001 0.000 0.249 67 I C 2.462 178.498 176.117 -0.134 0.000 1.102 67 I CA 2.060 63.252 61.300 -0.181 0.000 1.365 67 I CB -1.780 36.075 38.000 -0.241 0.000 1.051 67 I HN 0.451 nan 8.210 nan 0.000 0.420 68 H N -0.373 118.621 119.070 -0.127 0.000 2.307 68 H HA -0.102 4.454 4.556 0.001 0.000 0.303 68 H C 2.418 177.716 175.328 -0.050 0.000 1.073 68 H CA 1.349 57.340 56.048 -0.096 0.000 1.338 68 H CB 0.061 29.762 29.762 -0.101 0.000 1.389 68 H HN 0.115 nan 8.280 nan 0.000 0.503 69 V N 1.431 121.348 119.914 0.006 0.000 2.287 69 V HA -0.313 3.807 4.120 0.001 0.000 0.248 69 V C 1.602 177.706 176.094 0.017 0.000 1.053 69 V CA 2.092 64.361 62.300 -0.052 0.000 1.027 69 V CB -0.431 31.164 31.823 -0.379 0.000 0.646 69 V HN 0.516 nan 8.190 nan 0.000 0.447 70 N N 0.205 118.872 118.700 -0.055 0.000 2.021 70 N HA -0.207 4.534 4.740 0.001 0.000 0.198 70 N C 1.960 177.501 175.510 0.051 0.000 1.041 70 N CA 2.102 55.164 53.050 0.020 0.000 0.862 70 N CB -0.430 38.050 38.487 -0.011 0.000 1.048 70 N HN 0.529 nan 8.380 nan 0.000 0.427 71 S N 0.556 116.285 115.700 0.048 0.000 2.370 71 S HA -0.191 4.280 4.470 0.001 0.000 0.226 71 S C 1.802 176.475 174.600 0.121 0.000 1.033 71 S CA 1.058 59.298 58.200 0.068 0.000 1.011 71 S CB -0.611 62.635 63.200 0.076 0.000 0.852 71 S HN 0.456 nan 8.310 nan 0.000 0.457 72 Y N 2.221 122.541 120.300 0.035 0.000 2.097 72 Y HA -0.172 4.378 4.550 0.001 0.000 0.282 72 Y C 1.958 177.866 175.900 0.014 0.000 1.152 72 Y CA 1.409 59.523 58.100 0.024 0.000 1.136 72 Y CB -0.466 38.000 38.460 0.011 0.000 0.975 72 Y HN 0.116 nan 8.280 nan 0.000 0.498 73 L N -0.785 120.392 121.223 -0.077 0.000 1.971 73 L HA -0.311 4.030 4.340 0.001 0.000 0.215 73 L C 2.439 179.231 176.870 -0.131 0.000 1.072 73 L CA 2.160 56.912 54.840 -0.146 0.000 0.758 73 L CB -1.124 40.974 42.059 0.065 0.000 0.889 73 L HN 0.372 nan 8.230 nan 0.000 0.433 74 Y N 0.636 120.815 120.300 -0.201 0.000 2.181 74 Y HA -0.315 4.235 4.550 0.001 0.000 0.284 74 Y C 2.225 177.938 175.900 -0.312 0.000 1.179 74 Y CA 1.713 59.546 58.100 -0.444 0.000 1.179 74 Y CB -0.563 37.566 38.460 -0.552 0.000 0.973 74 Y HN 0.157 nan 8.280 nan 0.000 0.519 75 G N -0.395 108.264 108.800 -0.234 0.000 2.453 75 G HA2 -0.281 3.679 3.960 0.001 0.000 0.215 75 G HA3 -0.281 3.679 3.960 0.001 0.000 0.215 75 G C 1.702 176.406 174.900 -0.326 0.000 1.201 75 G CA 1.007 45.952 45.100 -0.260 0.000 0.784 75 G HN 0.580 nan 8.290 nan 0.000 0.545 76 A N -0.413 122.141 122.820 -0.443 0.000 2.167 76 A HA 0.391 4.711 4.320 0.001 0.000 0.214 76 A C 2.115 179.584 177.584 -0.191 0.000 1.151 76 A CA 0.514 52.348 52.037 -0.338 0.000 0.735 76 A CB -0.130 18.568 19.000 -0.503 0.000 0.802 76 A HN 0.358 nan 8.150 nan 0.000 0.467 77 L N -1.592 119.522 121.223 -0.182 0.000 2.616 77 L HA 0.119 4.459 4.340 0.001 0.000 0.229 77 L C 1.319 178.158 176.870 -0.053 0.000 1.110 77 L CA 0.172 54.978 54.840 -0.056 0.000 0.884 77 L CB 0.039 42.139 42.059 0.068 0.000 1.115 77 L HN 0.235 nan 8.230 nan 0.000 0.481 78 K N 0.772 121.066 120.400 -0.177 0.000 2.611 78 K HA -0.074 4.246 4.320 0.001 0.000 0.193 78 K C 0.119 176.652 176.600 -0.112 0.000 1.026 78 K CA -0.023 56.150 56.287 -0.189 0.000 1.063 78 K CB -0.500 31.770 32.500 -0.384 0.000 0.839 78 K HN 0.305 nan 8.250 nan 0.000 0.505 79 D N 1.215 121.570 120.400 -0.075 0.000 2.854 79 D HA -0.193 4.447 4.640 0.001 0.000 0.243 79 D C 0.194 176.447 176.300 -0.078 0.000 1.243 79 D CA 0.320 54.301 54.000 -0.032 0.000 0.883 79 D CB 0.132 40.957 40.800 0.042 0.000 1.145 79 D HN 0.209 nan 8.370 nan 0.000 0.555 80 I N 2.537 123.084 120.570 -0.038 0.000 3.731 80 I HA 0.080 4.251 4.170 0.001 0.000 0.316 80 I C 0.467 176.585 176.117 0.002 0.000 1.395 80 I CA -0.596 60.684 61.300 -0.033 0.000 1.294 80 I CB -0.520 37.477 38.000 -0.006 0.000 1.238 80 I HN 0.291 nan 8.210 nan 0.000 0.437 81 R N 1.489 122.003 120.500 0.023 0.000 2.649 81 R HA 0.542 4.882 4.340 0.001 0.000 0.270 81 R C 0.188 176.494 176.300 0.011 0.000 1.105 81 R CA 0.464 56.636 56.100 0.120 0.000 1.193 81 R CB 0.458 31.008 30.300 0.417 0.000 1.120 81 R HN 0.520 nan 8.270 nan 0.000 0.561 82 G N 1.374 110.125 108.800 -0.081 0.000 3.402 82 G HA2 -0.183 3.778 3.960 0.001 0.000 0.686 82 G HA3 -0.183 3.778 3.960 0.001 0.000 0.686 82 G C -1.122 173.591 174.900 -0.311 0.000 0.983 82 G CA -0.629 44.110 45.100 -0.602 0.000 0.821 82 G HN 0.373 nan 8.290 nan 0.000 0.500 83 K N 2.801 123.193 120.400 -0.013 0.000 2.265 83 K HA 0.590 4.910 4.320 0.001 0.000 0.267 83 K C 0.968 177.763 176.600 0.325 0.000 0.994 83 K CA -0.982 55.395 56.287 0.150 0.000 0.860 83 K CB 0.728 33.289 32.500 0.101 0.000 1.099 83 K HN 0.512 nan 8.250 nan 0.000 0.448 84 L N 5.396 126.812 121.223 0.322 0.000 2.700 84 L HA -0.113 4.227 4.340 0.001 0.000 0.272 84 L C 0.296 177.246 176.870 0.133 0.000 1.176 84 L CA 0.123 55.123 54.840 0.267 0.000 0.961 84 L CB 0.070 42.267 42.059 0.229 0.000 1.249 84 L HN 0.855 nan 8.230 nan 0.000 0.487 85 D N 2.780 123.216 120.400 0.060 0.000 2.120 85 D HA -0.157 4.483 4.640 0.001 0.000 0.191 85 D C 0.982 177.278 176.300 -0.007 0.000 0.994 85 D CA 1.545 55.546 54.000 0.002 0.000 0.838 85 D CB 0.174 40.929 40.800 -0.074 0.000 0.976 85 D HN 0.515 nan 8.370 nan 0.000 0.447 86 K N -0.134 120.242 120.400 -0.040 0.000 2.220 86 K HA 0.299 4.619 4.320 0.001 0.000 0.265 86 K C -0.153 176.458 176.600 0.018 0.000 0.988 86 K CA -0.714 55.561 56.287 -0.020 0.000 1.369 86 K CB -0.032 32.438 32.500 -0.050 0.000 2.234 86 K HN -0.084 nan 8.250 nan 0.000 0.900 87 D N -1.181 119.235 120.400 0.026 0.000 2.506 87 D HA 0.329 4.969 4.640 0.001 0.000 0.272 87 D C -1.258 175.136 176.300 0.156 0.000 1.214 87 D CA 0.031 54.081 54.000 0.084 0.000 1.067 87 D CB 0.631 41.471 40.800 0.066 0.000 1.117 87 D HN 0.245 nan 8.370 nan 0.000 0.578 88 W N 0.792 122.067 121.300 -0.042 0.000 3.651 88 W HA 0.391 5.051 4.660 0.001 0.000 0.322 88 W C -1.587 174.899 176.519 -0.055 0.000 1.132 88 W CA -0.942 56.365 57.345 -0.065 0.000 1.277 88 W CB 0.057 29.469 29.460 -0.079 0.000 1.249 88 W HN 0.325 nan 8.180 nan 0.000 0.448 89 S N 2.988 118.876 115.700 0.314 0.000 2.543 89 S HA 0.798 5.268 4.470 0.001 0.000 0.274 89 S C -1.436 173.189 174.600 0.041 0.000 1.149 89 S CA -0.736 57.486 58.200 0.038 0.000 0.866 89 S CB 2.054 65.267 63.200 0.022 0.000 1.111 89 S HN 0.689 nan 8.310 nan 0.000 0.457 90 S N 0.664 116.345 115.700 -0.032 0.000 2.546 90 S HA 0.669 5.140 4.470 0.001 0.000 0.272 90 S C -0.681 173.917 174.600 -0.002 0.000 1.140 90 S CA -0.708 57.469 58.200 -0.037 0.000 0.920 90 S CB 0.035 63.264 63.200 0.049 0.000 1.083 90 S HN 1.382 nan 8.310 nan 0.000 0.476 91 F N 2.992 122.890 119.950 -0.087 0.000 3.100 91 F HA -0.241 4.286 4.527 0.001 0.000 0.283 91 F C 1.645 177.331 175.800 -0.191 0.000 0.900 91 F CA 1.415 59.309 58.000 -0.177 0.000 1.010 91 F CB -1.458 37.246 39.000 -0.493 0.000 1.029 91 F HN 1.203 nan 8.300 nan 0.000 0.637 92 G N -0.951 107.851 108.800 0.003 0.000 2.383 92 G HA2 -0.357 3.603 3.960 0.001 0.000 0.229 92 G HA3 -0.357 3.603 3.960 0.001 0.000 0.229 92 G C 0.181 175.072 174.900 -0.016 0.000 1.089 92 G CA -0.180 44.924 45.100 0.006 0.000 0.640 92 G HN 0.301 nan 8.290 nan 0.000 0.510 93 I N 3.008 123.546 120.570 -0.053 0.000 2.742 93 I HA 0.130 4.300 4.170 0.001 0.000 0.287 93 I C 0.233 176.324 176.117 -0.043 0.000 1.186 93 I CA -0.070 61.206 61.300 -0.040 0.000 1.417 93 I CB 0.463 38.439 38.000 -0.041 0.000 1.377 93 I HN 0.215 nan 8.210 nan 0.000 0.556 94 N N 8.084 126.761 118.700 -0.038 0.000 2.645 94 N HA 0.205 4.945 4.740 0.001 0.000 0.233 94 N C 1.115 176.574 175.510 -0.084 0.000 1.058 94 N CA -0.186 52.836 53.050 -0.047 0.000 0.942 94 N CB 1.140 39.618 38.487 -0.013 0.000 1.210 94 N HN 0.555 nan 8.380 nan 0.000 0.512 95 I N 0.512 120.966 120.570 -0.194 0.000 2.252 95 I HA -0.133 4.037 4.170 0.001 0.000 0.245 95 I C 1.667 177.695 176.117 -0.148 0.000 1.102 95 I CA 1.193 62.319 61.300 -0.291 0.000 1.385 95 I CB 0.115 37.643 38.000 -0.786 0.000 1.064 95 I HN 0.525 nan 8.210 nan 0.000 0.414 96 G N -1.196 107.573 108.800 -0.051 0.000 2.894 96 G HA2 0.533 4.494 3.960 0.001 0.000 0.164 96 G HA3 0.533 4.494 3.960 0.001 0.000 0.164 96 G C -1.078 173.876 174.900 0.091 0.000 1.180 96 G CA -0.145 44.989 45.100 0.057 0.000 0.997 96 G HN 0.072 nan 8.290 nan 0.000 0.572 97 K N -2.070 118.405 120.400 0.125 0.000 3.328 97 K HA 0.547 4.868 4.320 0.001 0.000 0.347 97 K C -0.606 176.056 176.600 0.103 0.000 1.043 97 K CA -0.151 56.200 56.287 0.107 0.000 0.775 97 K CB 0.391 32.932 32.500 0.069 0.000 1.452 97 K HN 1.271 nan 8.250 nan 0.000 0.441 98 A N 0.223 123.088 122.820 0.074 0.000 2.536 98 A HA 0.299 4.620 4.320 0.001 0.000 0.234 98 A C 0.876 178.501 177.584 0.069 0.000 1.076 98 A CA 0.796 52.872 52.037 0.064 0.000 0.769 98 A CB -0.609 18.416 19.000 0.043 0.000 1.020 98 A HN 0.849 nan 8.150 nan 0.000 0.508 99 G N 1.593 110.433 108.800 0.066 0.000 2.467 99 G HA2 0.080 4.040 3.960 0.001 0.000 0.283 99 G HA3 0.080 4.040 3.960 0.001 0.000 0.283 99 G C 0.153 175.102 174.900 0.081 0.000 0.615 99 G CA 0.333 45.482 45.100 0.081 0.000 2.098 99 G HN 0.790 nan 8.290 nan 0.000 0.546 100 D N -0.089 120.367 120.400 0.094 0.000 2.390 100 D HA 0.153 4.794 4.640 0.001 0.000 0.236 100 D C 0.781 177.151 176.300 0.116 0.000 1.189 100 D CA 0.787 54.845 54.000 0.098 0.000 0.887 100 D CB 1.004 41.868 40.800 0.107 0.000 1.198 100 D HN 0.249 nan 8.370 nan 0.000 0.444 101 T N 1.451 116.062 114.554 0.095 0.000 2.779 101 T HA 0.616 4.966 4.350 0.001 0.000 0.280 101 T C -0.101 174.658 174.700 0.098 0.000 0.987 101 T CA -0.762 61.391 62.100 0.089 0.000 0.966 101 T CB 0.043 68.946 68.868 0.058 0.000 0.933 101 T HN 0.360 nan 8.240 nan 0.000 0.442 102 I N 1.375 122.022 120.570 0.128 0.000 3.074 102 I HA 0.974 5.144 4.170 0.001 0.000 0.310 102 I C -0.032 176.176 176.117 0.151 0.000 1.153 102 I CA -1.443 59.946 61.300 0.149 0.000 0.993 102 I CB 2.138 40.272 38.000 0.223 0.000 1.237 102 I HN 0.761 nan 8.210 nan 0.000 0.443 103 G N 1.914 110.765 108.800 0.084 0.000 2.569 103 G HA2 0.547 4.507 3.960 0.001 0.000 0.300 103 G HA3 0.547 4.507 3.960 0.001 0.000 0.300 103 G C 0.470 175.211 174.900 -0.265 0.000 1.269 103 G CA -0.980 44.058 45.100 -0.104 0.000 0.959 103 G HN 0.783 nan 8.290 nan 0.000 0.478 104 I N -0.550 119.480 120.570 -0.901 0.000 2.103 104 I HA -0.300 3.871 4.170 0.001 0.000 0.241 104 I C 1.799 177.578 176.117 -0.563 0.000 1.036 104 I CA 1.842 62.553 61.300 -0.982 0.000 1.300 104 I CB -0.270 36.942 38.000 -1.313 0.000 1.010 104 I HN 0.355 nan 8.210 nan 0.000 0.406 105 F N 0.868 120.718 119.950 -0.166 0.000 2.716 105 F HA -0.008 4.520 4.527 0.001 0.000 0.301 105 F C 0.821 176.613 175.800 -0.013 0.000 1.210 105 F CA 0.143 58.123 58.000 -0.034 0.000 1.422 105 F CB -0.527 38.520 39.000 0.078 0.000 1.073 105 F HN 0.032 nan 8.300 nan 0.000 0.525 106 D N 1.204 121.635 120.400 0.051 0.000 2.856 106 D HA 0.152 4.792 4.640 0.001 0.000 0.242 106 D C 0.239 176.535 176.300 -0.008 0.000 1.226 106 D CA 0.534 54.555 54.000 0.034 0.000 0.855 106 D CB -0.011 40.804 40.800 0.026 0.000 1.065 106 D HN 0.295 nan 8.370 nan 0.000 0.462 107 L N -0.742 120.494 121.223 0.022 0.000 2.804 107 L HA 0.151 4.491 4.340 0.001 0.000 0.294 107 L C -0.400 176.460 176.870 -0.018 0.000 1.355 107 L CA -0.438 54.388 54.840 -0.024 0.000 0.749 107 L CB 1.068 43.087 42.059 -0.067 0.000 1.103 107 L HN -0.238 nan 8.230 nan 0.000 0.542 108 V N -0.580 119.338 119.914 0.006 0.000 6.349 108 V HA -0.199 3.922 4.120 0.001 0.000 0.355 108 V C 0.308 176.365 176.094 -0.061 0.000 0.459 108 V CA 0.809 63.088 62.300 -0.034 0.000 1.047 108 V CB -1.462 30.314 31.823 -0.078 0.000 1.089 108 V HN 0.657 nan 8.190 nan 0.000 0.648 109 S N 3.869 119.545 115.700 -0.040 0.000 2.465 109 S HA 0.772 5.242 4.470 0.001 0.000 0.279 109 S C -0.221 174.314 174.600 -0.109 0.000 1.201 109 S CA -0.500 57.634 58.200 -0.110 0.000 1.053 109 S CB 0.559 63.666 63.200 -0.155 0.000 0.953 109 S HN 0.531 nan 8.310 nan 0.000 0.488 110 L N 4.511 125.667 121.223 -0.112 0.000 2.319 110 L HA 0.659 4.999 4.340 0.001 0.000 0.267 110 L C 0.019 176.914 176.870 0.042 0.000 1.011 110 L CA -1.070 53.775 54.840 0.008 0.000 0.818 110 L CB 1.871 44.015 42.059 0.143 0.000 1.316 110 L HN 0.527 nan 8.230 nan 0.000 0.432 111 K N 0.766 121.189 120.400 0.038 0.000 2.295 111 K HA 0.933 5.254 4.320 0.001 0.000 0.239 111 K C -0.867 175.724 176.600 -0.016 0.000 0.991 111 K CA -0.701 55.579 56.287 -0.012 0.000 0.845 111 K CB 2.540 35.001 32.500 -0.065 0.000 1.197 111 K HN 0.725 nan 8.250 nan 0.000 0.441 112 A N 0.692 123.472 122.820 -0.066 0.000 2.467 112 A HA 0.509 4.830 4.320 0.001 0.000 0.301 112 A C -1.100 176.414 177.584 -0.116 0.000 1.126 112 A CA -0.728 51.231 52.037 -0.130 0.000 0.632 112 A CB 0.501 19.333 19.000 -0.280 0.000 1.331 112 A HN 0.532 nan 8.150 nan 0.000 0.482 113 L N -0.802 120.342 121.223 -0.131 0.000 3.533 113 L HA -0.236 4.104 4.340 0.001 0.000 0.330 113 L C 0.216 177.035 176.870 -0.084 0.000 1.150 113 L CA 2.001 56.777 54.840 -0.107 0.000 1.275 113 L CB -0.636 41.357 42.059 -0.109 0.000 1.288 113 L HN 1.078 nan 8.230 nan 0.000 0.535 114 D N -1.809 118.544 120.400 -0.078 0.000 2.097 114 D HA 0.105 4.746 4.640 0.001 0.000 0.325 114 D C 0.680 176.940 176.300 -0.067 0.000 1.087 114 D CA 0.754 54.715 54.000 -0.065 0.000 0.917 114 D CB 0.341 41.109 40.800 -0.053 0.000 1.784 114 D HN 0.607 nan 8.370 nan 0.000 0.532 115 G N 1.794 110.550 108.800 -0.074 0.000 2.432 115 G HA2 0.482 4.442 3.960 0.001 0.000 0.257 115 G HA3 0.482 4.442 3.960 0.001 0.000 0.257 115 G C 0.534 175.367 174.900 -0.112 0.000 1.238 115 G CA 0.036 45.089 45.100 -0.078 0.000 0.838 115 G HN 0.063 nan 8.290 nan 0.000 0.547 116 V N 0.546 120.390 119.914 -0.115 0.000 5.071 116 V HA 0.793 4.913 4.120 0.001 0.000 0.300 116 V C 0.159 176.161 176.094 -0.153 0.000 1.520 116 V CA -0.819 61.369 62.300 -0.188 0.000 0.822 116 V CB 0.601 32.325 31.823 -0.165 0.000 1.318 116 V HN 0.543 nan 8.190 nan 0.000 0.446 117 L N -1.205 119.938 121.223 -0.133 0.000 2.974 117 L HA 0.697 5.037 4.340 0.001 0.000 0.223 117 L C -2.212 174.691 176.870 0.055 0.000 1.936 117 L CA -1.123 53.703 54.840 -0.023 0.000 2.503 117 L CB -0.751 41.310 42.059 0.005 0.000 2.405 117 L HN 0.490 nan 8.230 nan 0.000 0.621 118 P HA -0.013 nan 4.420 nan 0.000 0.269 118 P C -1.416 176.026 177.300 0.236 0.000 1.185 118 P CA 0.211 63.449 63.100 0.229 0.000 0.769 118 P CB -0.003 31.953 31.700 0.427 0.000 0.809 119 D N 0.685 121.203 120.400 0.197 0.000 2.372 119 D HA 0.154 4.794 4.640 0.001 0.000 0.243 119 D C 1.801 178.238 176.300 0.228 0.000 1.121 119 D CA 0.776 54.870 54.000 0.156 0.000 0.898 119 D CB 0.197 41.053 40.800 0.093 0.000 1.202 119 D HN 0.535 nan 8.370 nan 0.000 0.428 120 G N 1.627 110.534 108.800 0.179 0.000 3.347 120 G HA2 -0.326 3.635 3.960 0.001 0.000 0.389 120 G HA3 -0.326 3.635 3.960 0.001 0.000 0.389 120 G C 0.398 175.409 174.900 0.185 0.000 2.156 120 G CA 1.390 46.590 45.100 0.166 0.000 2.452 120 G HN 0.535 nan 8.290 nan 0.000 0.926 121 V N -0.134 119.830 119.914 0.083 0.000 2.559 121 V HA 0.576 4.696 4.120 0.001 0.000 0.289 121 V C 0.445 176.426 176.094 -0.188 0.000 1.036 121 V CA 0.010 62.271 62.300 -0.065 0.000 0.887 121 V CB 1.223 33.026 31.823 -0.033 0.000 1.022 121 V HN 0.575 nan 8.190 nan 0.000 0.442 122 S N 2.724 118.152 115.700 -0.453 0.000 2.207 122 S HA 0.152 4.622 4.470 0.001 0.000 0.226 122 S C 0.229 174.692 174.600 -0.229 0.000 1.286 122 S CA 0.086 58.042 58.200 -0.406 0.000 1.004 122 S CB 0.290 63.091 63.200 -0.665 0.000 0.907 122 S HN 0.939 nan 8.310 nan 0.000 0.443 123 D N 1.036 121.316 120.400 -0.200 0.000 2.352 123 D HA 0.299 4.939 4.640 0.001 0.000 0.245 123 D C 0.613 176.830 176.300 -0.139 0.000 1.224 123 D CA 0.058 53.979 54.000 -0.132 0.000 0.879 123 D CB 1.325 42.066 40.800 -0.098 0.000 1.057 123 D HN 0.491 nan 8.370 nan 0.000 0.491 124 A N 3.408 126.161 122.820 -0.111 0.000 2.131 124 A HA -0.218 4.102 4.320 0.001 0.000 0.220 124 A C 2.238 179.759 177.584 -0.105 0.000 1.158 124 A CA 1.326 53.304 52.037 -0.098 0.000 0.665 124 A CB -0.648 18.311 19.000 -0.069 0.000 0.795 124 A HN 0.725 nan 8.150 nan 0.000 0.460 125 S N -0.486 115.145 115.700 -0.115 0.000 2.421 125 S HA -0.239 4.232 4.470 0.001 0.000 0.239 125 S C 1.161 175.658 174.600 -0.171 0.000 1.054 125 S CA 1.527 59.649 58.200 -0.129 0.000 1.035 125 S CB -0.338 62.781 63.200 -0.134 0.000 0.840 125 S HN 0.576 nan 8.310 nan 0.000 0.475 126 R N 1.435 121.805 120.500 -0.217 0.000 2.312 126 R HA 0.620 4.960 4.340 0.001 0.000 0.311 126 R C 0.116 176.352 176.300 -0.107 0.000 1.004 126 R CA -0.021 55.933 56.100 -0.244 0.000 0.902 126 R CB 1.208 31.266 30.300 -0.402 0.000 1.073 126 R HN 0.249 nan 8.270 nan 0.000 0.457 127 T N 0.385 114.909 114.554 -0.049 0.000 2.855 127 T HA 0.250 4.601 4.350 0.001 0.000 0.275 127 T C 0.234 174.973 174.700 0.065 0.000 1.022 127 T CA -0.465 61.640 62.100 0.008 0.000 0.977 127 T CB 0.842 69.719 68.868 0.014 0.000 1.559 127 T HN 0.493 nan 8.240 nan 0.000 0.600 128 S N 1.339 117.087 115.700 0.080 0.000 2.942 128 S HA 0.295 4.765 4.470 0.001 0.000 0.244 128 S C 0.657 175.366 174.600 0.181 0.000 1.011 128 S CA -0.094 58.176 58.200 0.117 0.000 1.102 128 S CB -0.955 62.299 63.200 0.091 0.000 0.812 128 S HN 0.711 nan 8.310 nan 0.000 0.486 129 A N 1.552 124.515 122.820 0.237 0.000 3.051 129 A HA 0.257 4.577 4.320 0.001 0.000 0.257 129 A C 0.786 178.680 177.584 0.516 0.000 1.785 129 A CA -0.283 52.028 52.037 0.456 0.000 1.420 129 A CB -0.369 18.915 19.000 0.474 0.000 1.063 129 A HN 0.486 nan 8.150 nan 0.000 0.630 130 D N -0.177 120.396 120.400 0.289 0.000 3.300 130 D HA 0.021 4.661 4.640 0.001 0.000 0.214 130 D C 1.359 177.717 176.300 0.097 0.000 1.227 130 D CA 0.466 54.553 54.000 0.144 0.000 1.341 130 D CB -0.063 40.829 40.800 0.153 0.000 0.921 130 D HN 0.141 nan 8.370 nan 0.000 0.175 131 D N 0.279 120.756 120.400 0.129 0.000 2.355 131 D HA -0.297 4.343 4.640 0.001 0.000 0.192 131 D C 1.580 178.046 176.300 0.276 0.000 1.014 131 D CA 2.237 56.328 54.000 0.152 0.000 0.862 131 D CB -0.166 40.724 40.800 0.150 0.000 0.986 131 D HN 0.320 nan 8.370 nan 0.000 0.456 132 K N -1.011 119.569 120.400 0.301 0.000 2.113 132 K HA -0.241 4.079 4.320 0.001 0.000 0.224 132 K C 2.138 179.036 176.600 0.497 0.000 0.975 132 K CA 2.531 59.042 56.287 0.374 0.000 0.973 132 K CB -0.770 31.993 32.500 0.438 0.000 0.867 132 K HN 0.614 nan 8.250 nan 0.000 0.470 133 W N -1.780 119.693 121.300 0.288 0.000 2.977 133 W HA 0.185 4.846 4.660 0.001 0.000 0.236 133 W C 1.254 177.969 176.519 0.327 0.000 1.053 133 W CA -0.312 57.215 57.345 0.302 0.000 1.375 133 W CB -0.657 28.924 29.460 0.201 0.000 0.814 133 W HN -0.017 nan 8.180 nan 0.000 0.713 134 L N 2.442 123.107 121.223 -0.930 0.000 2.012 134 L HA -0.090 4.251 4.340 0.001 0.000 0.210 134 L C -0.441 176.377 176.870 -0.087 0.000 1.073 134 L CA 2.311 56.639 54.840 -0.854 0.000 0.748 134 L CB -1.766 39.822 42.059 -0.785 0.000 0.891 134 L HN -0.198 nan 8.230 nan 0.000 0.431 135 P HA -0.215 nan 4.420 nan 0.000 0.215 135 P C 2.007 179.301 177.300 -0.010 0.000 1.157 135 P CA 1.267 64.350 63.100 -0.028 0.000 0.868 135 P CB -0.081 31.408 31.700 -0.351 0.000 0.788 136 L N -2.012 119.270 121.223 0.098 0.000 2.051 136 L HA -0.286 4.054 4.340 0.001 0.000 0.214 136 L C 2.457 179.527 176.870 0.333 0.000 1.076 136 L CA 1.844 56.897 54.840 0.355 0.000 0.758 136 L CB -0.772 41.673 42.059 0.643 0.000 0.890 136 L HN -0.056 nan 8.230 nan 0.000 0.433 137 Y N 0.220 120.656 120.300 0.226 0.000 2.070 137 Y HA -0.320 4.231 4.550 0.001 0.000 0.280 137 Y C 2.384 178.445 175.900 0.269 0.000 1.148 137 Y CA 2.192 60.436 58.100 0.240 0.000 1.125 137 Y CB -0.370 38.219 38.460 0.214 0.000 0.975 137 Y HN 0.102 nan 8.280 nan 0.000 0.492 138 L N -0.500 120.987 121.223 0.439 0.000 2.021 138 L HA -0.335 4.006 4.340 0.001 0.000 0.215 138 L C 2.474 179.626 176.870 0.471 0.000 1.074 138 L CA 1.754 56.882 54.840 0.481 0.000 0.760 138 L CB -0.871 41.399 42.059 0.352 0.000 0.889 138 L HN 0.331 nan 8.230 nan 0.000 0.433 139 L N -0.811 120.603 121.223 0.318 0.000 2.027 139 L HA -0.115 4.225 4.340 0.001 0.000 0.206 139 L C 2.762 179.816 176.870 0.307 0.000 1.074 139 L CA 1.302 56.316 54.840 0.290 0.000 0.745 139 L CB -1.378 40.780 42.059 0.165 0.000 0.898 139 L HN 0.347 nan 8.230 nan 0.000 0.433 140 G N 0.879 109.831 108.800 0.254 0.000 2.547 140 G HA2 -0.293 3.668 3.960 0.001 0.000 0.221 140 G HA3 -0.293 3.668 3.960 0.001 0.000 0.221 140 G C 1.581 176.541 174.900 0.100 0.000 1.140 140 G CA 1.096 46.329 45.100 0.221 0.000 0.760 140 G HN 0.305 nan 8.290 nan 0.000 0.583 141 L N -1.001 120.213 121.223 -0.014 0.000 2.191 141 L HA -0.068 4.273 4.340 0.001 0.000 0.212 141 L C 2.510 179.227 176.870 -0.255 0.000 1.103 141 L CA 1.086 55.709 54.840 -0.363 0.000 0.769 141 L CB -0.587 41.079 42.059 -0.655 0.000 0.908 141 L HN 0.379 nan 8.230 nan 0.000 0.438 142 Y N 1.166 121.486 120.300 0.034 0.000 2.165 142 Y HA -0.353 4.197 4.550 0.001 0.000 0.286 142 Y C 2.988 178.892 175.900 0.007 0.000 1.155 142 Y CA 1.733 59.904 58.100 0.119 0.000 1.164 142 Y CB -0.033 38.524 38.460 0.162 0.000 0.978 142 Y HN 0.030 nan 8.280 nan 0.000 0.513 143 R N -0.100 120.333 120.500 -0.112 0.000 2.070 143 R HA -0.163 4.178 4.340 0.001 0.000 0.233 143 R C 2.010 178.215 176.300 -0.157 0.000 1.137 143 R CA 2.198 58.180 56.100 -0.196 0.000 0.945 143 R CB -0.609 29.663 30.300 -0.047 0.000 0.845 143 R HN 0.333 nan 8.270 nan 0.000 0.430 144 V N 0.352 120.207 119.914 -0.099 0.000 2.469 144 V HA -0.163 3.958 4.120 0.001 0.000 0.251 144 V C 2.243 178.296 176.094 -0.068 0.000 1.064 144 V CA 1.907 64.187 62.300 -0.033 0.000 1.066 144 V CB -0.961 30.857 31.823 -0.009 0.000 0.667 144 V HN 0.647 nan 8.190 nan 0.000 0.461 145 G N -0.747 107.908 108.800 -0.240 0.000 2.776 145 G HA2 -0.090 3.870 3.960 0.001 0.000 0.209 145 G HA3 -0.090 3.870 3.960 0.001 0.000 0.209 145 G C 1.708 176.554 174.900 -0.090 0.000 1.145 145 G CA 0.111 45.108 45.100 -0.172 0.000 0.791 145 G HN 0.464 nan 8.290 nan 0.000 0.530 146 R N -0.604 119.821 120.500 -0.124 0.000 2.087 146 R HA 0.073 4.414 4.340 0.001 0.000 0.213 146 R C 1.139 177.410 176.300 -0.050 0.000 1.137 146 R CA 0.401 56.436 56.100 -0.107 0.000 1.022 146 R CB -0.514 29.674 30.300 -0.187 0.000 0.920 146 R HN 0.209 nan 8.270 nan 0.000 0.451 147 T N 1.654 116.192 114.554 -0.026 0.000 2.829 147 T HA -0.037 4.313 4.350 0.001 0.000 0.293 147 T C 0.940 175.635 174.700 -0.009 0.000 0.970 147 T CA 0.144 62.248 62.100 0.007 0.000 1.168 147 T CB 0.773 69.673 68.868 0.053 0.000 0.911 147 T HN 0.181 nan 8.240 nan 0.000 0.535 148 Q N 3.532 123.322 119.800 -0.018 0.000 2.444 148 Q HA 0.098 4.439 4.340 0.001 0.000 0.206 148 Q C 0.307 176.275 176.000 -0.054 0.000 0.948 148 Q CA 0.472 56.246 55.803 -0.047 0.000 0.946 148 Q CB 0.105 28.828 28.738 -0.025 0.000 1.027 148 Q HN 0.658 nan 8.270 nan 0.000 0.513 149 M N -0.864 118.735 119.600 -0.001 0.000 2.777 149 M HA 0.321 4.802 4.480 0.001 0.000 0.307 149 M C -2.100 174.299 176.300 0.164 0.000 1.228 149 M CA -2.695 52.633 55.300 0.046 0.000 0.871 149 M CB -0.159 32.474 32.600 0.056 0.000 1.721 149 M HN -0.360 nan 8.290 nan 0.000 0.487 150 P HA -0.174 nan 4.420 nan 0.000 0.223 150 P C 1.117 178.576 177.300 0.264 0.000 1.140 150 P CA 1.250 64.537 63.100 0.312 0.000 0.783 150 P CB -0.024 31.770 31.700 0.157 0.000 0.759 151 E N -0.386 119.931 120.200 0.195 0.000 2.267 151 E HA -0.216 4.134 4.350 0.001 0.000 0.197 151 E C 1.767 178.461 176.600 0.157 0.000 0.998 151 E CA 0.802 57.279 56.400 0.129 0.000 0.830 151 E CB -0.392 29.364 29.700 0.095 0.000 0.751 151 E HN 0.437 nan 8.360 nan 0.000 0.491 152 Y N 0.003 120.327 120.300 0.041 0.000 2.128 152 Y HA -0.148 4.402 4.550 0.001 0.000 0.284 152 Y C 1.935 177.881 175.900 0.077 0.000 1.154 152 Y CA 0.993 59.129 58.100 0.060 0.000 1.149 152 Y CB -0.424 38.081 38.460 0.075 0.000 0.976 152 Y HN -0.139 nan 8.280 nan 0.000 0.505 153 R N 0.907 121.002 120.500 -0.675 0.000 2.285 153 R HA -0.039 4.302 4.340 0.001 0.000 0.213 153 R C 1.597 177.780 176.300 -0.195 0.000 1.068 153 R CA 0.699 56.470 56.100 -0.548 0.000 1.004 153 R CB -0.412 29.533 30.300 -0.593 0.000 0.873 153 R HN 0.365 nan 8.270 nan 0.000 0.467 154 K N 0.679 121.028 120.400 -0.086 0.000 2.076 154 K HA 0.001 4.322 4.320 0.001 0.000 0.204 154 K C 1.845 178.458 176.600 0.021 0.000 1.051 154 K CA 1.259 57.536 56.287 -0.017 0.000 0.949 154 K CB 0.053 32.562 32.500 0.015 0.000 0.726 154 K HN -0.020 nan 8.250 nan 0.000 0.443 155 K N 0.088 120.515 120.400 0.046 0.000 2.031 155 K HA 0.048 4.368 4.320 0.001 0.000 0.205 155 K C 1.992 178.670 176.600 0.131 0.000 1.049 155 K CA 0.783 57.136 56.287 0.110 0.000 0.939 155 K CB -0.160 32.408 32.500 0.114 0.000 0.717 155 K HN -0.020 nan 8.250 nan 0.000 0.438 156 L N 0.625 121.891 121.223 0.073 0.000 2.042 156 L HA -0.249 4.091 4.340 0.001 0.000 0.210 156 L C 2.435 179.342 176.870 0.061 0.000 1.076 156 L CA 0.945 55.835 54.840 0.085 0.000 0.749 156 L CB -0.178 41.931 42.059 0.085 0.000 0.893 156 L HN 0.372 nan 8.230 nan 0.000 0.432 157 M N -0.388 119.218 119.600 0.010 0.000 2.163 157 M HA -0.328 4.152 4.480 0.001 0.000 0.258 157 M C 2.059 178.381 176.300 0.036 0.000 1.071 157 M CA 2.163 57.464 55.300 0.002 0.000 1.093 157 M CB -1.064 31.525 32.600 -0.019 0.000 1.285 157 M HN 0.254 nan 8.290 nan 0.000 0.420 158 D N -0.647 119.796 120.400 0.071 0.000 2.218 158 D HA -0.071 4.569 4.640 0.001 0.000 0.204 158 D C 1.804 178.117 176.300 0.021 0.000 0.976 158 D CA 1.415 55.474 54.000 0.098 0.000 0.853 158 D CB -0.417 40.502 40.800 0.198 0.000 0.939 158 D HN 0.531 nan 8.370 nan 0.000 0.481 159 G N 0.194 109.028 108.800 0.058 0.000 2.479 159 G HA2 -0.139 3.821 3.960 0.001 0.000 0.220 159 G HA3 -0.139 3.821 3.960 0.001 0.000 0.220 159 G C 1.548 176.392 174.900 -0.093 0.000 1.115 159 G CA 1.357 46.403 45.100 -0.090 0.000 0.757 159 G HN 0.446 nan 8.290 nan 0.000 0.560 160 L N -2.180 119.054 121.223 0.018 0.000 2.624 160 L HA 0.320 4.660 4.340 0.001 0.000 0.222 160 L C 2.269 179.161 176.870 0.037 0.000 1.046 160 L CA 1.428 56.322 54.840 0.091 0.000 0.872 160 L CB -0.802 41.367 42.059 0.184 0.000 1.190 160 L HN -0.018 nan 8.230 nan 0.000 0.487 161 T N -2.732 111.831 114.554 0.015 0.000 3.077 161 T HA -0.037 4.313 4.350 0.001 0.000 0.269 161 T C 1.309 176.003 174.700 -0.010 0.000 1.146 161 T CA 1.466 63.570 62.100 0.006 0.000 1.091 161 T CB -0.904 67.971 68.868 0.011 0.000 0.892 161 T HN 0.505 nan 8.240 nan 0.000 0.533 162 N N 0.539 119.206 118.700 -0.054 0.000 2.187 162 N HA -0.035 4.706 4.740 0.001 0.000 0.191 162 N C 1.773 177.275 175.510 -0.013 0.000 1.057 162 N CA 0.680 53.681 53.050 -0.082 0.000 0.913 162 N CB -0.080 38.231 38.487 -0.293 0.000 1.089 162 N HN 0.033 nan 8.380 nan 0.000 0.472 163 Q N -0.003 119.812 119.800 0.025 0.000 2.392 163 Q HA -0.359 3.981 4.340 0.001 0.000 0.225 163 Q C 2.058 178.090 176.000 0.053 0.000 1.105 163 Q CA 2.005 57.885 55.803 0.128 0.000 0.998 163 Q CB -1.872 26.988 28.738 0.204 0.000 1.070 163 Q HN 0.611 nan 8.270 nan 0.000 0.504 164 C N 0.477 119.782 119.300 0.008 0.000 2.409 164 C HA -0.133 4.328 4.460 0.001 0.000 0.305 164 C C 2.346 177.301 174.990 -0.058 0.000 1.488 164 C CA 0.704 59.697 59.018 -0.042 0.000 1.765 164 C CB -1.063 26.661 27.740 -0.028 0.000 1.649 164 C HN 0.423 nan 8.230 nan 0.000 0.581 165 K N 0.172 120.559 120.400 -0.021 0.000 2.103 165 K HA -0.138 4.182 4.320 0.001 0.000 0.207 165 K C 1.691 178.273 176.600 -0.029 0.000 1.048 165 K CA 1.647 57.928 56.287 -0.010 0.000 0.930 165 K CB -0.066 32.446 32.500 0.020 0.000 0.716 165 K HN 0.350 nan 8.250 nan 0.000 0.444 166 M N -1.798 117.766 119.600 -0.061 0.000 2.188 166 M HA 0.156 4.637 4.480 0.001 0.000 0.310 166 M C 0.670 176.899 176.300 -0.119 0.000 0.993 166 M CA 0.184 55.453 55.300 -0.052 0.000 1.127 166 M CB 1.145 33.757 32.600 0.020 0.000 1.927 166 M HN 0.093 nan 8.290 nan 0.000 0.655 167 I N -3.197 117.233 120.570 -0.232 0.000 4.770 167 I HA 0.380 4.550 4.170 0.001 0.000 0.327 167 I C -0.754 175.228 176.117 -0.225 0.000 1.271 167 I CA 0.250 61.389 61.300 -0.267 0.000 1.320 167 I CB -0.545 37.156 38.000 -0.498 0.000 1.319 167 I HN 0.246 nan 8.210 nan 0.000 0.462 168 N N 2.970 121.536 118.700 -0.223 0.000 2.663 168 N HA -0.150 4.591 4.740 0.001 0.000 0.263 168 N C 0.072 175.481 175.510 -0.167 0.000 1.109 168 N CA 0.777 53.735 53.050 -0.153 0.000 0.701 168 N CB -1.232 37.200 38.487 -0.092 0.000 0.879 168 N HN 0.590 nan 8.380 nan 0.000 0.550 169 E N 0.498 120.555 120.200 -0.238 0.000 3.751 169 E HA 0.420 4.771 4.350 0.001 0.000 0.281 169 E C 0.754 177.321 176.600 -0.055 0.000 1.086 169 E CA -0.156 56.138 56.400 -0.176 0.000 1.579 169 E CB 0.676 30.197 29.700 -0.299 0.000 1.666 169 E HN 0.393 nan 8.360 nan 0.000 0.655 170 Q N -0.907 118.895 119.800 0.003 0.000 2.885 170 Q HA 0.208 4.548 4.340 0.001 0.000 0.353 170 Q C -0.262 175.863 176.000 0.208 0.000 0.784 170 Q CA -0.841 55.022 55.803 0.100 0.000 0.840 170 Q CB 0.379 29.170 28.738 0.088 0.000 1.306 170 Q HN 0.300 nan 8.270 nan 0.000 0.510 171 F N 1.613 121.602 119.950 0.064 0.000 2.684 171 F HA -0.176 4.351 4.527 0.000 0.000 0.334 171 F C 1.233 177.067 175.800 0.055 0.000 1.170 171 F CA 1.429 59.486 58.000 0.096 0.000 1.376 171 F CB 0.430 39.462 39.000 0.053 0.000 1.056 171 F HN 0.623 nan 8.300 nan 0.000 0.632 172 E N 0.677 120.708 120.200 -0.281 0.000 3.203 172 E HA 0.236 4.586 4.350 0.001 0.000 0.200 172 E C -2.228 174.105 176.600 -0.445 0.000 1.089 172 E CA 0.070 56.299 56.400 -0.285 0.000 1.430 172 E CB -0.240 29.352 29.700 -0.180 0.000 1.328 172 E HN 0.358 nan 8.360 nan 0.000 0.580 173 P HA 0.207 nan 4.420 nan 0.000 0.297 173 P C 0.145 177.005 177.300 -0.734 0.000 1.303 173 P CA 0.154 62.883 63.100 -0.619 0.000 0.753 173 P CB 0.610 31.929 31.700 -0.635 0.000 1.281 174 L N -2.216 118.836 121.223 -0.284 0.000 2.815 174 L HA 0.258 4.599 4.340 0.001 0.000 0.241 174 L C 0.764 177.733 176.870 0.164 0.000 1.047 174 L CA -0.031 54.875 54.840 0.110 0.000 0.939 174 L CB -0.380 41.729 42.059 0.083 0.000 1.490 174 L HN 0.047 nan 8.230 nan 0.000 0.510 175 V N 3.999 123.914 119.914 0.002 0.000 2.450 175 V HA 0.105 4.225 4.120 0.001 0.000 0.281 175 V C -1.009 175.118 176.094 0.055 0.000 1.019 175 V CA -1.063 61.244 62.300 0.012 0.000 1.062 175 V CB 0.786 32.575 31.823 -0.057 0.000 0.979 175 V HN 0.009 nan 8.190 nan 0.000 0.477 176 P HA -0.215 nan 4.420 nan 0.000 0.216 176 P C 0.542 178.006 177.300 0.273 0.000 0.860 176 P CA 1.856 65.134 63.100 0.296 0.000 1.042 176 P CB 0.199 32.008 31.700 0.183 0.000 0.716 177 E N -4.682 115.505 120.200 -0.021 0.000 1.610 177 E HA 0.214 4.565 4.350 0.001 0.000 0.208 177 E C -0.365 176.108 176.600 -0.212 0.000 2.349 177 E CA 0.447 56.772 56.400 -0.125 0.000 1.502 177 E CB -0.720 28.886 29.700 -0.157 0.000 0.943 177 E HN 0.435 nan 8.360 nan 0.000 0.798 178 G N 0.690 109.349 108.800 -0.235 0.000 2.138 178 G HA2 -0.166 3.794 3.960 0.001 0.000 0.193 178 G HA3 -0.166 3.794 3.960 0.001 0.000 0.193 178 G C -0.353 174.496 174.900 -0.086 0.000 0.998 178 G CA 0.546 45.536 45.100 -0.182 0.000 0.668 178 G HN 0.504 nan 8.290 nan 0.000 0.516 179 R N -1.294 119.174 120.500 -0.053 0.000 1.442 179 R HA -0.021 4.319 4.340 0.001 0.000 0.413 179 R C -0.277 176.015 176.300 -0.014 0.000 1.219 179 R CA 0.713 56.806 56.100 -0.012 0.000 0.731 179 R CB -1.394 28.902 30.300 -0.006 0.000 2.599 179 R HN 0.524 nan 8.270 nan 0.000 0.502 180 D N 0.603 120.999 120.400 -0.008 0.000 1.707 180 D HA -0.060 4.580 4.640 0.001 0.000 0.835 180 D C 0.731 177.008 176.300 -0.038 0.000 0.337 180 D CA 0.894 54.884 54.000 -0.017 0.000 1.351 180 D CB -0.603 40.178 40.800 -0.031 0.000 0.996 180 D HN 0.146 nan 8.370 nan 0.000 0.370 181 I N 1.977 122.487 120.570 -0.099 0.000 2.402 181 I HA 0.072 4.242 4.170 0.001 0.000 0.221 181 I C 2.386 178.371 176.117 -0.220 0.000 1.059 181 I CA 1.723 62.883 61.300 -0.233 0.000 1.371 181 I CB -1.044 36.643 38.000 -0.521 0.000 1.182 181 I HN 0.274 nan 8.210 nan 0.000 0.403 182 F N -0.283 119.392 119.950 -0.459 0.000 2.724 182 F HA 0.278 4.806 4.527 0.001 0.000 0.306 182 F C 1.341 176.708 175.800 -0.722 0.000 1.100 182 F CA -0.373 56.973 58.000 -1.090 0.000 1.255 182 F CB -0.692 37.276 39.000 -1.720 0.000 1.072 182 F HN 0.143 nan 8.300 nan 0.000 0.589 183 D N 2.055 122.685 120.400 0.383 0.000 2.393 183 D HA -0.178 4.463 4.640 0.001 0.000 0.220 183 D C 1.575 177.923 176.300 0.081 0.000 0.974 183 D CA 1.296 55.386 54.000 0.150 0.000 0.931 183 D CB -0.745 40.144 40.800 0.148 0.000 0.889 183 D HN 0.440 nan 8.370 nan 0.000 0.512 184 V N -5.175 114.792 119.914 0.088 0.000 3.528 184 V HA 0.226 4.347 4.120 0.001 0.000 0.294 184 V C 1.398 177.663 176.094 0.284 0.000 1.404 184 V CA -0.722 61.673 62.300 0.159 0.000 1.065 184 V CB -0.698 31.206 31.823 0.135 0.000 0.904 184 V HN 0.014 nan 8.190 nan 0.000 0.435 185 W N 2.840 124.173 121.300 0.057 0.000 2.342 185 W HA 0.050 4.710 4.660 0.001 0.000 0.297 185 W C 2.473 179.096 176.519 0.174 0.000 1.213 185 W CA 1.437 58.739 57.345 -0.071 0.000 1.251 185 W CB -1.402 27.793 29.460 -0.443 0.000 1.136 185 W HN 0.421 nan 8.180 nan 0.000 0.526 186 G N -0.548 108.573 108.800 0.535 0.000 2.527 186 G HA2 -0.302 3.659 3.960 0.001 0.000 0.219 186 G HA3 -0.302 3.659 3.960 0.001 0.000 0.219 186 G C 1.331 176.428 174.900 0.328 0.000 1.117 186 G CA 0.894 46.312 45.100 0.530 0.000 0.759 186 G HN 0.444 nan 8.290 nan 0.000 0.556 187 N N -0.191 118.665 118.700 0.260 0.000 2.336 187 N HA -0.021 4.719 4.740 0.001 0.000 0.189 187 N C -0.329 175.272 175.510 0.152 0.000 1.113 187 N CA -0.206 52.949 53.050 0.175 0.000 0.858 187 N CB 0.159 38.729 38.487 0.140 0.000 0.970 187 N HN 0.108 nan 8.380 nan 0.000 0.471 188 D N 0.742 121.253 120.400 0.186 0.000 2.411 188 D HA 0.000 4.640 4.640 0.001 0.000 0.225 188 D C 1.178 177.560 176.300 0.136 0.000 1.156 188 D CA -0.109 53.975 54.000 0.141 0.000 0.874 188 D CB 1.185 42.055 40.800 0.116 0.000 1.034 188 D HN 0.226 nan 8.370 nan 0.000 0.502 189 S N 3.851 119.609 115.700 0.098 0.000 2.423 189 S HA -0.220 4.250 4.470 0.001 0.000 0.238 189 S C 1.290 175.929 174.600 0.065 0.000 1.028 189 S CA 0.962 59.207 58.200 0.075 0.000 1.000 189 S CB 0.004 63.247 63.200 0.072 0.000 0.797 189 S HN 0.463 nan 8.310 nan 0.000 0.487 190 N N -0.054 118.695 118.700 0.082 0.000 2.368 190 N HA 0.063 4.803 4.740 0.001 0.000 0.176 190 N C 1.340 176.899 175.510 0.082 0.000 1.021 190 N CA 1.031 54.121 53.050 0.068 0.000 0.888 190 N CB -0.473 38.056 38.487 0.069 0.000 0.995 190 N HN 0.709 nan 8.380 nan 0.000 0.437 191 Y N 2.136 122.409 120.300 -0.045 0.000 2.089 191 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 191 Y C 2.778 178.600 175.900 -0.129 0.000 1.139 191 Y CA 2.405 60.456 58.100 -0.083 0.000 1.123 191 Y CB -0.546 37.867 38.460 -0.077 0.000 0.980 191 Y HN 0.120 nan 8.280 nan 0.000 0.493 192 T N -1.261 113.131 114.554 -0.270 0.000 2.685 192 T HA -0.296 4.055 4.350 0.001 0.000 0.268 192 T C 1.717 176.201 174.700 -0.360 0.000 1.034 192 T CA 2.075 63.892 62.100 -0.471 0.000 1.149 192 T CB -0.594 68.130 68.868 -0.240 0.000 0.860 192 T HN 0.365 nan 8.240 nan 0.000 0.449 193 K N 0.467 120.784 120.400 -0.139 0.000 2.211 193 K HA 0.056 4.376 4.320 0.001 0.000 0.204 193 K C 2.236 178.849 176.600 0.021 0.000 1.047 193 K CA 1.530 57.829 56.287 0.021 0.000 0.935 193 K CB -0.343 32.238 32.500 0.135 0.000 0.728 193 K HN 0.494 nan 8.250 nan 0.000 0.452 194 I N -0.103 120.429 120.570 -0.063 0.000 2.277 194 I HA -0.225 3.946 4.170 0.001 0.000 0.243 194 I C 2.054 178.047 176.117 -0.206 0.000 1.094 194 I CA 0.706 61.994 61.300 -0.019 0.000 1.393 194 I CB -0.148 37.884 38.000 0.054 0.000 1.078 194 I HN -0.082 nan 8.210 nan 0.000 0.417 195 V N 1.372 121.042 119.914 -0.407 0.000 2.282 195 V HA -0.352 3.769 4.120 0.001 0.000 0.249 195 V C 2.765 178.643 176.094 -0.361 0.000 1.057 195 V CA 2.217 64.261 62.300 -0.427 0.000 1.032 195 V CB -1.123 30.258 31.823 -0.736 0.000 0.645 195 V HN 0.504 nan 8.190 nan 0.000 0.447 196 A N -0.051 122.459 122.820 -0.517 0.000 1.865 196 A HA -0.157 4.163 4.320 0.001 0.000 0.217 196 A C 2.458 179.652 177.584 -0.650 0.000 1.191 196 A CA 2.362 53.889 52.037 -0.851 0.000 0.623 196 A CB -0.979 17.092 19.000 -1.548 0.000 0.826 196 A HN 0.607 nan 8.150 nan 0.000 0.444 197 A N -0.660 122.039 122.820 -0.201 0.000 1.883 197 A HA -0.058 4.262 4.320 0.001 0.000 0.217 197 A C 2.267 179.759 177.584 -0.154 0.000 1.186 197 A CA 1.981 54.029 52.037 0.020 0.000 0.624 197 A CB -1.061 17.935 19.000 -0.007 0.000 0.822 197 A HN 0.426 nan 8.150 nan 0.000 0.444 198 V N 0.143 119.928 119.914 -0.214 0.000 2.295 198 V HA -0.286 3.834 4.120 0.001 0.000 0.246 198 V C 2.302 178.453 176.094 0.095 0.000 1.049 198 V CA 2.597 64.827 62.300 -0.117 0.000 1.024 198 V CB -0.827 30.979 31.823 -0.029 0.000 0.648 198 V HN 0.717 nan 8.190 nan 0.000 0.447 199 D N -0.725 119.696 120.400 0.035 0.000 2.097 199 D HA -0.241 4.400 4.640 0.001 0.000 0.195 199 D C 2.194 178.598 176.300 0.173 0.000 0.989 199 D CA 1.714 55.812 54.000 0.163 0.000 0.827 199 D CB -0.148 40.743 40.800 0.151 0.000 0.966 199 D HN 0.364 nan 8.370 nan 0.000 0.456 200 M N -0.785 118.742 119.600 -0.121 0.000 2.213 200 M HA -0.138 4.342 4.480 0.001 0.000 0.263 200 M C 1.635 178.100 176.300 0.275 0.000 1.062 200 M CA 1.203 56.553 55.300 0.084 0.000 1.105 200 M CB -0.132 32.435 32.600 -0.055 0.000 1.385 200 M HN 0.175 nan 8.290 nan 0.000 0.417 201 F N 0.187 120.165 119.950 0.047 0.000 2.128 201 F HA -0.064 4.464 4.527 0.001 0.000 0.295 201 F C 1.309 177.148 175.800 0.064 0.000 1.100 201 F CA 1.627 59.651 58.000 0.041 0.000 1.260 201 F CB -0.382 38.441 39.000 -0.293 0.000 1.009 201 F HN 0.060 nan 8.300 nan 0.000 0.476 202 F N -0.883 119.284 119.950 0.361 0.000 2.558 202 F HA -0.058 4.470 4.527 0.001 0.000 0.298 202 F C 2.284 178.138 175.800 0.090 0.000 1.119 202 F CA 0.901 59.030 58.000 0.214 0.000 1.451 202 F CB -0.587 38.587 39.000 0.290 0.000 1.091 202 F HN 0.149 nan 8.300 nan 0.000 0.563 203 H N -0.021 119.155 119.070 0.176 0.000 2.457 203 H HA -0.185 4.371 4.556 0.001 0.000 0.294 203 H C 2.085 177.335 175.328 -0.130 0.000 1.064 203 H CA 1.716 57.802 56.048 0.063 0.000 1.330 203 H CB 0.126 29.947 29.762 0.098 0.000 1.395 203 H HN 0.235 nan 8.280 nan 0.000 0.541 204 M N -0.550 118.877 119.600 -0.289 0.000 2.299 204 M HA 0.114 4.595 4.480 0.001 0.000 0.264 204 M C 0.027 175.850 176.300 -0.795 0.000 1.095 204 M CA 1.305 56.153 55.300 -0.753 0.000 1.165 204 M CB 0.086 31.927 32.600 -1.265 0.000 1.349 204 M HN 0.122 nan 8.290 nan 0.000 0.446 205 F N 1.300 121.051 119.950 -0.332 0.000 2.871 205 F HA 0.337 4.865 4.527 0.001 0.000 0.317 205 F C 1.151 176.962 175.800 0.019 0.000 1.193 205 F CA -0.315 57.586 58.000 -0.166 0.000 1.311 205 F CB -0.860 38.014 39.000 -0.211 0.000 1.380 205 F HN 0.118 nan 8.300 nan 0.000 0.557 206 K N 0.565 120.975 120.400 0.017 0.000 2.127 206 K HA -0.227 4.093 4.320 0.001 0.000 0.212 206 K C 0.574 177.234 176.600 0.100 0.000 1.050 206 K CA 1.479 57.785 56.287 0.031 0.000 0.929 206 K CB -0.068 32.383 32.500 -0.082 0.000 0.715 206 K HN 0.316 nan 8.250 nan 0.000 0.457 207 K N 1.151 121.622 120.400 0.119 0.000 2.266 207 K HA 0.133 4.453 4.320 0.001 0.000 0.274 207 K C -0.850 175.879 176.600 0.215 0.000 1.090 207 K CA -0.221 56.135 56.287 0.116 0.000 0.925 207 K CB 0.705 33.242 32.500 0.061 0.000 1.225 207 K HN 0.126 nan 8.250 nan 0.000 0.458 208 H N 2.020 121.131 119.070 0.068 0.000 3.151 208 H HA -0.024 4.532 4.556 0.001 0.000 0.333 208 H C 0.301 175.613 175.328 -0.026 0.000 1.093 208 H CA -0.363 55.738 56.048 0.088 0.000 1.342 208 H CB 1.131 31.058 29.762 0.275 0.000 1.983 208 H HN 0.711 nan 8.280 nan 0.000 0.503 209 E N 1.681 121.838 120.200 -0.072 0.000 2.147 209 E HA -0.187 4.163 4.350 0.001 0.000 0.199 209 E C 1.100 177.681 176.600 -0.033 0.000 1.005 209 E CA 2.060 58.436 56.400 -0.040 0.000 0.810 209 E CB -0.198 29.450 29.700 -0.088 0.000 0.736 209 E HN 0.348 nan 8.360 nan 0.000 0.460 210 C N 0.642 120.041 119.300 0.165 0.000 2.618 210 C HA 0.402 4.862 4.460 0.001 0.000 0.264 210 C C 2.526 176.922 174.990 -0.990 0.000 1.334 210 C CA -0.017 58.773 59.018 -0.380 0.000 1.731 210 C CB -0.946 26.765 27.740 -0.049 0.000 1.852 210 C HN 0.603 nan 8.230 nan 0.000 0.566 211 A N 1.477 123.800 122.820 -0.829 0.000 2.272 211 A HA -0.119 4.201 4.320 0.001 0.000 0.213 211 A C 2.168 179.431 177.584 -0.535 0.000 1.183 211 A CA 1.724 53.125 52.037 -1.060 0.000 0.719 211 A CB -0.488 18.339 19.000 -0.288 0.000 0.771 211 A HN 0.722 nan 8.150 nan 0.000 0.484 212 S N -0.852 114.580 115.700 -0.448 0.000 2.442 212 S HA -0.126 4.344 4.470 0.001 0.000 0.236 212 S C 1.555 176.127 174.600 -0.046 0.000 1.007 212 S CA 0.943 59.020 58.200 -0.204 0.000 0.965 212 S CB -1.006 62.080 63.200 -0.191 0.000 0.773 212 S HN 0.576 nan 8.310 nan 0.000 0.504 213 F N 1.995 121.891 119.950 -0.089 0.000 2.373 213 F HA -0.035 4.492 4.527 0.001 0.000 0.300 213 F C 2.811 178.712 175.800 0.168 0.000 1.080 213 F CA 0.246 58.288 58.000 0.070 0.000 1.417 213 F CB -0.178 38.889 39.000 0.113 0.000 1.070 213 F HN 0.118 nan 8.300 nan 0.000 0.546 214 R N 0.166 120.843 120.500 0.295 0.000 2.127 214 R HA -0.199 4.142 4.340 0.001 0.000 0.238 214 R C 0.462 176.927 176.300 0.275 0.000 1.134 214 R CA 0.531 56.806 56.100 0.292 0.000 0.975 214 R CB -1.173 29.264 30.300 0.228 0.000 0.865 214 R HN 0.313 nan 8.270 nan 0.000 0.447 215 Y N 0.991 121.390 120.300 0.165 0.000 2.987 215 Y HA -0.125 4.425 4.550 0.001 0.000 0.339 215 Y C 1.644 177.644 175.900 0.166 0.000 1.272 215 Y CA 1.287 59.475 58.100 0.148 0.000 1.562 215 Y CB 0.314 38.858 38.460 0.140 0.000 1.253 215 Y HN 0.527 nan 8.280 nan 0.000 0.604 216 G N 3.249 112.042 108.800 -0.012 0.000 2.382 216 G HA2 -0.447 3.513 3.960 0.001 0.000 0.259 216 G HA3 -0.447 3.513 3.960 0.001 0.000 0.259 216 G C 1.093 176.126 174.900 0.221 0.000 1.009 216 G CA 1.057 46.247 45.100 0.150 0.000 0.625 216 G HN 0.805 nan 8.290 nan 0.000 0.541 217 T N -0.237 114.465 114.554 0.245 0.000 3.100 217 T HA 0.366 4.716 4.350 0.001 0.000 0.253 217 T C 2.178 177.013 174.700 0.224 0.000 1.118 217 T CA 0.998 63.242 62.100 0.241 0.000 1.058 217 T CB -0.141 68.858 68.868 0.218 0.000 0.953 217 T HN 0.471 nan 8.240 nan 0.000 0.515 218 I N 1.310 121.984 120.570 0.173 0.000 2.617 218 I HA -0.014 4.156 4.170 0.001 0.000 0.256 218 I C 1.799 177.995 176.117 0.133 0.000 1.167 218 I CA 0.777 62.171 61.300 0.157 0.000 1.469 218 I CB 0.233 38.296 38.000 0.104 0.000 1.098 218 I HN 0.147 nan 8.210 nan 0.000 0.436 219 V N -1.406 118.565 119.914 0.094 0.000 3.623 219 V HA 0.013 4.133 4.120 0.001 0.000 0.274 219 V C 1.820 177.979 176.094 0.108 0.000 1.244 219 V CA 1.090 63.420 62.300 0.050 0.000 1.182 219 V CB -1.242 30.552 31.823 -0.050 0.000 0.925 219 V HN 0.487 nan 8.190 nan 0.000 0.462 220 S N 0.151 115.981 115.700 0.216 0.000 2.492 220 S HA 0.105 4.575 4.470 0.001 0.000 0.218 220 S C 1.311 175.987 174.600 0.127 0.000 1.016 220 S CA -0.059 58.296 58.200 0.257 0.000 0.916 220 S CB -0.296 63.086 63.200 0.304 0.000 0.791 220 S HN 0.700 nan 8.310 nan 0.000 0.513 221 R N 0.616 121.144 120.500 0.047 0.000 2.351 221 R HA 0.241 4.582 4.340 0.001 0.000 0.318 221 R C -0.827 175.346 176.300 -0.212 0.000 1.055 221 R CA 0.021 55.882 56.100 -0.398 0.000 0.968 221 R CB -0.837 29.282 30.300 -0.302 0.000 0.974 221 R HN 0.392 nan 8.270 nan 0.000 0.439 222 F N 0.815 120.603 119.950 -0.271 0.000 2.884 222 F HA -0.310 4.218 4.527 0.001 0.000 0.294 222 F C 0.477 176.240 175.800 -0.062 0.000 0.723 222 F CA 1.007 58.917 58.000 -0.151 0.000 1.294 222 F CB -1.053 37.867 39.000 -0.134 0.000 1.551 222 F HN 0.602 nan 8.300 nan 0.000 0.363 223 K N 1.838 122.283 120.400 0.076 0.000 2.511 223 K HA 0.009 4.330 4.320 0.001 0.000 0.280 223 K C 0.603 177.256 176.600 0.090 0.000 1.008 223 K CA 0.997 57.333 56.287 0.082 0.000 1.050 223 K CB 0.224 32.774 32.500 0.083 0.000 0.889 223 K HN 0.260 nan 8.250 nan 0.000 0.484 224 D N 2.097 122.545 120.400 0.080 0.000 2.837 224 D HA -0.175 4.466 4.640 0.001 0.000 0.230 224 D C -0.796 175.575 176.300 0.117 0.000 1.152 224 D CA 0.946 54.991 54.000 0.075 0.000 0.736 224 D CB -1.791 39.043 40.800 0.057 0.000 1.084 224 D HN 0.503 nan 8.370 nan 0.000 0.429 225 C N -0.106 119.278 119.300 0.141 0.000 2.751 225 C HA 0.650 5.110 4.460 0.001 0.000 0.248 225 C C 2.061 177.107 174.990 0.093 0.000 1.710 225 C CA -0.193 58.929 59.018 0.174 0.000 1.676 225 C CB -0.339 27.541 27.740 0.233 0.000 3.106 225 C HN 0.539 nan 8.230 nan 0.000 0.502 226 A N 1.135 124.003 122.820 0.079 0.000 1.933 226 A HA 0.079 4.399 4.320 0.001 0.000 0.218 226 A C 2.342 180.002 177.584 0.127 0.000 1.175 226 A CA 2.038 54.117 52.037 0.071 0.000 0.628 226 A CB -0.473 18.560 19.000 0.055 0.000 0.814 226 A HN 0.687 nan 8.150 nan 0.000 0.444 227 A N -0.046 122.875 122.820 0.169 0.000 1.883 227 A HA -0.113 4.207 4.320 0.001 0.000 0.217 227 A C 2.159 179.863 177.584 0.198 0.000 1.186 227 A CA 1.547 53.742 52.037 0.263 0.000 0.624 227 A CB -0.709 18.394 19.000 0.172 0.000 0.822 227 A HN 0.478 nan 8.150 nan 0.000 0.444 228 L N -0.918 120.360 121.223 0.092 0.000 2.043 228 L HA -0.295 4.046 4.340 0.001 0.000 0.212 228 L C 3.092 179.949 176.870 -0.021 0.000 1.075 228 L CA 1.337 56.195 54.840 0.030 0.000 0.752 228 L CB -0.538 41.442 42.059 -0.131 0.000 0.891 228 L HN 0.502 nan 8.230 nan 0.000 0.432 229 A N -0.599 122.150 122.820 -0.120 0.000 1.898 229 A HA -0.218 4.102 4.320 0.001 0.000 0.216 229 A C 2.418 179.806 177.584 -0.328 0.000 1.181 229 A CA 2.076 53.931 52.037 -0.303 0.000 0.620 229 A CB -0.834 17.980 19.000 -0.309 0.000 0.819 229 A HN 0.493 nan 8.150 nan 0.000 0.442 230 T N -2.567 111.983 114.554 -0.006 0.000 2.867 230 T HA -0.144 4.206 4.350 0.001 0.000 0.268 230 T C 1.664 176.517 174.700 0.255 0.000 1.057 230 T CA 1.613 63.767 62.100 0.090 0.000 1.136 230 T CB -0.448 68.557 68.868 0.229 0.000 0.874 230 T HN 0.316 nan 8.240 nan 0.000 0.466 231 F N 2.369 122.483 119.950 0.273 0.000 2.134 231 F HA 0.205 4.733 4.527 0.001 0.000 0.299 231 F C 2.393 178.280 175.800 0.143 0.000 1.097 231 F CA 0.952 59.162 58.000 0.351 0.000 1.264 231 F CB -1.055 38.118 39.000 0.288 0.000 1.001 231 F HN 0.258 nan 8.300 nan 0.000 0.479 232 G N -0.806 107.924 108.800 -0.116 0.000 2.446 232 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 232 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 232 G C 1.550 176.406 174.900 -0.073 0.000 1.168 232 G CA 1.190 46.155 45.100 -0.226 0.000 0.771 232 G HN 0.573 nan 8.290 nan 0.000 0.551 233 H N -0.853 118.175 119.070 -0.070 0.000 2.353 233 H HA -0.017 4.539 4.556 0.001 0.000 0.300 233 H C 2.485 177.748 175.328 -0.108 0.000 1.090 233 H CA 0.566 56.565 56.048 -0.082 0.000 1.327 233 H CB 0.042 29.768 29.762 -0.061 0.000 1.383 233 H HN 0.239 nan 8.280 nan 0.000 0.508 234 L N 0.742 121.990 121.223 0.042 0.000 2.042 234 L HA -0.207 4.133 4.340 0.001 0.000 0.210 234 L C 2.221 179.047 176.870 -0.073 0.000 1.076 234 L CA 1.401 56.213 54.840 -0.046 0.000 0.749 234 L CB -0.706 41.380 42.059 0.045 0.000 0.893 234 L HN 0.382 nan 8.230 nan 0.000 0.432 235 C N -0.824 118.417 119.300 -0.099 0.000 2.453 235 C HA -0.090 4.371 4.460 0.001 0.000 0.277 235 C C 2.635 177.573 174.990 -0.087 0.000 1.262 235 C CA 0.232 59.187 59.018 -0.106 0.000 1.718 235 C CB -0.824 26.793 27.740 -0.204 0.000 2.031 235 C HN 0.424 nan 8.230 nan 0.000 0.480 236 K N 0.611 120.963 120.400 -0.079 0.000 2.209 236 K HA 0.002 4.323 4.320 0.001 0.000 0.204 236 K C 1.724 178.271 176.600 -0.088 0.000 1.048 236 K CA 0.949 57.195 56.287 -0.069 0.000 0.940 236 K CB -0.402 32.070 32.500 -0.047 0.000 0.729 236 K HN 0.484 nan 8.250 nan 0.000 0.451 237 I N 1.197 121.702 120.570 -0.108 0.000 3.645 237 I HA -0.103 4.067 4.170 0.001 0.000 0.300 237 I C 1.440 177.452 176.117 -0.175 0.000 1.260 237 I CA 1.043 62.258 61.300 -0.142 0.000 1.365 237 I CB -0.069 37.836 38.000 -0.159 0.000 1.077 237 I HN 0.121 nan 8.210 nan 0.000 0.439 238 T N -3.451 110.994 114.554 -0.181 0.000 3.014 238 T HA 0.251 4.602 4.350 0.001 0.000 0.250 238 T C 1.549 176.173 174.700 -0.128 0.000 1.060 238 T CA 0.735 62.707 62.100 -0.213 0.000 1.040 238 T CB 0.555 69.260 68.868 -0.271 0.000 0.971 238 T HN 0.374 nan 8.240 nan 0.000 0.497 239 G N 1.571 110.319 108.800 -0.087 0.000 2.199 239 G HA2 -0.244 3.716 3.960 0.001 0.000 0.254 239 G HA3 -0.244 3.716 3.960 0.001 0.000 0.254 239 G C 0.073 174.961 174.900 -0.020 0.000 0.982 239 G CA 0.268 45.336 45.100 -0.054 0.000 0.632 239 G HN 0.582 nan 8.290 nan 0.000 0.529 240 M N 1.850 121.450 119.600 -0.001 0.000 2.228 240 M HA 0.471 4.952 4.480 0.001 0.000 0.326 240 M C 1.428 177.759 176.300 0.051 0.000 1.122 240 M CA 0.198 55.532 55.300 0.057 0.000 1.161 240 M CB 1.040 33.720 32.600 0.134 0.000 1.437 240 M HN 0.488 nan 8.290 nan 0.000 0.465 241 S N -0.288 115.456 115.700 0.073 0.000 2.608 241 S HA 0.078 4.549 4.470 0.001 0.000 0.261 241 S C 1.218 175.873 174.600 0.092 0.000 1.314 241 S CA -0.104 58.133 58.200 0.062 0.000 0.992 241 S CB 0.771 64.013 63.200 0.070 0.000 0.935 241 S HN 0.869 nan 8.310 nan 0.000 0.564 242 T N -1.088 113.511 114.554 0.075 0.000 2.904 242 T HA -0.109 4.242 4.350 0.001 0.000 0.267 242 T C 1.432 176.288 174.700 0.259 0.000 1.059 242 T CA 1.094 63.274 62.100 0.134 0.000 1.137 242 T CB -0.610 68.317 68.868 0.099 0.000 0.879 242 T HN 0.767 nan 8.240 nan 0.000 0.467 243 E N 1.282 121.590 120.200 0.180 0.000 2.158 243 E HA -0.075 4.275 4.350 0.001 0.000 0.191 243 E C 1.567 178.272 176.600 0.176 0.000 0.982 243 E CA 0.892 57.392 56.400 0.167 0.000 0.823 243 E CB -0.456 29.310 29.700 0.111 0.000 0.766 243 E HN 0.451 nan 8.360 nan 0.000 0.468 244 D N 1.567 122.075 120.400 0.181 0.000 2.097 244 D HA -0.084 4.557 4.640 0.001 0.000 0.197 244 D C 2.252 178.740 176.300 0.314 0.000 0.984 244 D CA 0.896 55.024 54.000 0.214 0.000 0.826 244 D CB -0.238 40.685 40.800 0.205 0.000 0.973 244 D HN -0.004 nan 8.370 nan 0.000 0.460 245 V N 1.097 121.221 119.914 0.351 0.000 2.282 245 V HA -0.303 3.817 4.120 0.001 0.000 0.249 245 V C 2.468 178.847 176.094 0.475 0.000 1.057 245 V CA 2.165 64.749 62.300 0.473 0.000 1.032 245 V CB -0.892 31.241 31.823 0.517 0.000 0.645 245 V HN 0.262 nan 8.190 nan 0.000 0.447 246 T N 0.116 114.910 114.554 0.401 0.000 2.685 246 T HA -0.263 4.087 4.350 0.001 0.000 0.268 246 T C 1.951 176.735 174.700 0.140 0.000 1.034 246 T CA 2.357 64.607 62.100 0.251 0.000 1.149 246 T CB -0.594 68.376 68.868 0.170 0.000 0.860 246 T HN 0.817 nan 8.240 nan 0.000 0.449 247 T N -1.733 112.891 114.554 0.116 0.000 2.962 247 T HA -0.114 4.237 4.350 0.001 0.000 0.270 247 T C 1.546 176.182 174.700 -0.106 0.000 1.088 247 T CA 0.612 62.703 62.100 -0.015 0.000 1.127 247 T CB -0.674 68.160 68.868 -0.056 0.000 0.883 247 T HN 0.565 nan 8.240 nan 0.000 0.493 248 W N 1.307 122.549 121.300 -0.097 0.000 2.937 248 W HA 0.435 5.096 4.660 0.001 0.000 0.245 248 W C 0.436 176.864 176.519 -0.150 0.000 1.306 248 W CA -0.890 56.312 57.345 -0.238 0.000 1.470 248 W CB -0.199 28.809 29.460 -0.753 0.000 1.132 248 W HN 0.207 nan 8.180 nan 0.000 0.675 249 I N 1.916 122.482 120.570 -0.007 0.000 2.741 249 I HA -0.152 4.019 4.170 0.001 0.000 0.288 249 I C 0.767 176.750 176.117 -0.224 0.000 1.192 249 I CA 0.950 62.050 61.300 -0.334 0.000 1.426 249 I CB 0.426 38.233 38.000 -0.321 0.000 1.367 249 I HN -0.088 nan 8.210 nan 0.000 0.563 250 L N 6.171 127.241 121.223 -0.255 0.000 3.333 250 L HA 0.259 4.600 4.340 0.001 0.000 0.299 250 L C -0.955 175.854 176.870 -0.101 0.000 1.256 250 L CA -0.170 54.601 54.840 -0.115 0.000 1.037 250 L CB -0.155 41.904 42.059 -0.000 0.000 1.423 250 L HN 0.669 nan 8.230 nan 0.000 0.605 251 N N -1.087 117.520 118.700 -0.154 0.000 2.308 251 N HA 0.332 5.072 4.740 0.001 0.000 0.283 251 N C 0.235 175.684 175.510 -0.102 0.000 1.105 251 N CA -0.894 52.097 53.050 -0.097 0.000 0.840 251 N CB 1.297 39.739 38.487 -0.076 0.000 1.633 251 N HN -0.209 nan 8.380 nan 0.000 0.476 252 R N 0.966 121.426 120.500 -0.067 0.000 2.143 252 R HA -0.213 4.128 4.340 0.001 0.000 0.239 252 R C 1.134 177.396 176.300 -0.063 0.000 1.126 252 R CA 2.123 58.187 56.100 -0.060 0.000 0.927 252 R CB -0.127 30.148 30.300 -0.042 0.000 0.860 252 R HN 0.782 nan 8.270 nan 0.000 0.433 253 E N 0.206 120.374 120.200 -0.054 0.000 2.396 253 E HA -0.124 4.226 4.350 0.001 0.000 0.200 253 E C 1.911 178.492 176.600 -0.032 0.000 1.023 253 E CA 0.969 57.345 56.400 -0.041 0.000 0.857 253 E CB -0.263 29.413 29.700 -0.039 0.000 0.775 253 E HN 0.275 nan 8.360 nan 0.000 0.525 254 V N 1.622 121.498 119.914 -0.063 0.000 2.446 254 V HA -0.095 4.025 4.120 0.001 0.000 0.244 254 V C 2.598 178.655 176.094 -0.061 0.000 1.039 254 V CA 1.438 63.707 62.300 -0.052 0.000 1.045 254 V CB -0.667 31.025 31.823 -0.219 0.000 0.681 254 V HN 0.378 nan 8.190 nan 0.000 0.459 255 A N 0.167 122.925 122.820 -0.103 0.000 1.883 255 A HA -0.279 4.041 4.320 0.001 0.000 0.217 255 A C 1.966 179.510 177.584 -0.068 0.000 1.186 255 A CA 2.188 54.171 52.037 -0.090 0.000 0.624 255 A CB -0.770 18.178 19.000 -0.087 0.000 0.822 255 A HN 0.511 nan 8.150 nan 0.000 0.444 256 D N -0.446 119.922 120.400 -0.053 0.000 2.177 256 D HA -0.204 4.436 4.640 0.001 0.000 0.189 256 D C 1.864 178.138 176.300 -0.044 0.000 1.002 256 D CA 1.881 55.857 54.000 -0.040 0.000 0.845 256 D CB -0.555 40.227 40.800 -0.032 0.000 0.960 256 D HN 0.622 nan 8.370 nan 0.000 0.447 257 E N -0.558 119.620 120.200 -0.037 0.000 2.065 257 E HA -0.246 4.105 4.350 0.001 0.000 0.201 257 E C 1.946 178.473 176.600 -0.120 0.000 1.016 257 E CA 1.529 57.901 56.400 -0.047 0.000 0.818 257 E CB -0.171 29.542 29.700 0.022 0.000 0.749 257 E HN 0.130 nan 8.360 nan 0.000 0.453 258 M N -0.070 119.438 119.600 -0.154 0.000 2.065 258 M HA -0.179 4.302 4.480 0.001 0.000 0.259 258 M C 2.048 178.252 176.300 -0.161 0.000 1.069 258 M CA 1.463 56.609 55.300 -0.256 0.000 1.110 258 M CB -0.381 32.087 32.600 -0.219 0.000 1.328 258 M HN 0.050 nan 8.290 nan 0.000 0.405 259 V N 0.765 120.622 119.914 -0.094 0.000 2.282 259 V HA -0.366 3.754 4.120 0.001 0.000 0.249 259 V C 2.531 178.615 176.094 -0.017 0.000 1.057 259 V CA 2.503 64.773 62.300 -0.050 0.000 1.032 259 V CB -1.228 30.574 31.823 -0.036 0.000 0.645 259 V HN 0.767 nan 8.190 nan 0.000 0.447 260 Q N -0.593 119.199 119.800 -0.013 0.000 2.135 260 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 260 Q C 2.101 178.146 176.000 0.076 0.000 0.981 260 Q CA 2.198 58.026 55.803 0.042 0.000 0.856 260 Q CB -0.149 28.586 28.738 -0.005 0.000 0.902 260 Q HN 0.638 nan 8.270 nan 0.000 0.425 261 M N -0.781 118.822 119.600 0.004 0.000 2.388 261 M HA 0.027 4.507 4.480 0.001 0.000 0.265 261 M C 1.122 177.554 176.300 0.220 0.000 1.088 261 M CA 0.555 55.914 55.300 0.099 0.000 1.134 261 M CB 0.314 32.903 32.600 -0.018 0.000 1.384 261 M HN 0.220 nan 8.290 nan 0.000 0.447 262 M N 0.661 120.317 119.600 0.092 0.000 2.475 262 M HA 0.243 4.723 4.480 0.001 0.000 0.261 262 M C -0.109 176.248 176.300 0.096 0.000 1.177 262 M CA -0.327 55.029 55.300 0.093 0.000 0.979 262 M CB -0.809 31.802 32.600 0.018 0.000 1.482 262 M HN 0.155 nan 8.290 nan 0.000 0.484 263 L N 3.524 124.818 121.223 0.118 0.000 2.578 263 L HA 0.076 4.416 4.340 0.001 0.000 0.279 263 L C -2.133 174.765 176.870 0.047 0.000 1.227 263 L CA -0.413 54.438 54.840 0.018 0.000 0.900 263 L CB -0.008 41.963 42.059 -0.146 0.000 1.144 263 L HN 0.037 nan 8.230 nan 0.000 0.496 264 P HA 0.349 nan 4.420 nan 0.000 0.278 264 P C -0.070 177.258 177.300 0.047 0.000 1.258 264 P CA 0.104 63.224 63.100 0.034 0.000 0.811 264 P CB 0.791 32.500 31.700 0.014 0.000 1.063 265 G N 0.810 109.644 108.800 0.058 0.000 2.272 265 G HA2 -0.221 3.739 3.960 0.001 0.000 0.280 265 G HA3 -0.221 3.739 3.960 0.001 0.000 0.280 265 G C 0.449 175.440 174.900 0.150 0.000 1.067 265 G CA -0.136 45.004 45.100 0.067 0.000 0.902 265 G HN 0.518 nan 8.290 nan 0.000 0.500 266 Q N -0.793 119.116 119.800 0.183 0.000 2.189 266 Q HA 0.239 4.579 4.340 0.001 0.000 0.223 266 Q C 0.959 177.096 176.000 0.229 0.000 0.828 266 Q CA 0.434 56.451 55.803 0.357 0.000 0.967 266 Q CB 0.559 29.569 28.738 0.453 0.000 1.139 266 Q HN 0.837 nan 8.270 nan 0.000 0.497 267 E N 0.455 120.671 120.200 0.027 0.000 3.070 267 E HA -0.214 4.136 4.350 0.001 0.000 0.285 267 E C 0.998 177.614 176.600 0.026 0.000 0.972 267 E CA 0.558 56.916 56.400 -0.070 0.000 0.915 267 E CB -1.419 28.078 29.700 -0.338 0.000 1.466 267 E HN 0.571 nan 8.360 nan 0.000 0.432 268 I N -1.533 119.076 120.570 0.066 0.000 2.493 268 I HA -0.153 4.017 4.170 0.001 0.000 0.254 268 I C 1.592 177.747 176.117 0.062 0.000 1.160 268 I CA 1.896 63.231 61.300 0.058 0.000 1.445 268 I CB -0.254 37.742 38.000 -0.007 0.000 1.086 268 I HN 0.016 nan 8.210 nan 0.000 0.433 269 D N 0.673 121.099 120.400 0.042 0.000 2.340 269 D HA 0.032 4.672 4.640 0.001 0.000 0.220 269 D C 0.715 177.028 176.300 0.022 0.000 1.039 269 D CA 0.056 54.076 54.000 0.034 0.000 0.866 269 D CB -0.169 40.649 40.800 0.030 0.000 0.913 269 D HN 0.311 nan 8.370 nan 0.000 0.523 270 K N 0.180 120.587 120.400 0.012 0.000 2.202 270 K HA 0.407 4.727 4.320 0.001 0.000 0.264 270 K C 0.961 177.563 176.600 0.003 0.000 1.010 270 K CA 0.036 56.317 56.287 -0.010 0.000 0.940 270 K CB 1.462 33.937 32.500 -0.042 0.000 0.983 270 K HN 0.044 nan 8.250 nan 0.000 0.475 271 A N 3.259 126.070 122.820 -0.014 0.000 1.824 271 A HA -0.132 4.189 4.320 0.001 0.000 0.215 271 A C -0.127 177.468 177.584 0.017 0.000 1.209 271 A CA 1.547 53.586 52.037 0.003 0.000 0.614 271 A CB -0.298 18.669 19.000 -0.055 0.000 0.852 271 A HN 0.789 nan 8.150 nan 0.000 0.447 272 D N -0.776 119.597 120.400 -0.045 0.000 2.438 272 D HA 0.486 5.127 4.640 0.001 0.000 0.257 272 D C -0.369 175.996 176.300 0.109 0.000 1.148 272 D CA 0.010 53.998 54.000 -0.020 0.000 0.902 272 D CB 1.273 41.958 40.800 -0.192 0.000 1.062 272 D HN 0.298 nan 8.370 nan 0.000 0.518 273 S N 0.937 116.686 115.700 0.082 0.000 2.759 273 S HA 0.381 4.851 4.470 0.001 0.000 0.310 273 S C 0.269 174.994 174.600 0.208 0.000 1.123 273 S CA -0.619 57.652 58.200 0.118 0.000 0.959 273 S CB 0.735 63.968 63.200 0.056 0.000 1.172 273 S HN 0.380 nan 8.310 nan 0.000 0.539 274 Y N 0.718 121.280 120.300 0.436 0.000 2.457 274 Y HA 0.001 4.552 4.550 0.001 0.000 0.292 274 Y C 2.552 178.718 175.900 0.444 0.000 1.125 274 Y CA 0.927 59.341 58.100 0.523 0.000 1.254 274 Y CB -0.064 38.700 38.460 0.507 0.000 1.012 274 Y HN 0.572 nan 8.280 nan 0.000 0.555 275 M N 1.455 121.413 119.600 0.596 0.000 2.108 275 M HA -0.187 4.294 4.480 0.001 0.000 0.257 275 M C -1.204 175.121 176.300 0.042 0.000 1.071 275 M CA 2.106 57.637 55.300 0.385 0.000 1.093 275 M CB -1.615 31.215 32.600 0.383 0.000 1.345 275 M HN 0.042 nan 8.290 nan 0.000 0.403 276 P HA -0.123 nan 4.420 nan 0.000 0.222 276 P C 0.164 176.999 177.300 -0.774 0.000 1.147 276 P CA 1.374 63.891 63.100 -0.972 0.000 0.790 276 P CB -0.339 30.387 31.700 -1.625 0.000 0.780 277 Y N -1.006 119.224 120.300 -0.116 0.000 2.658 277 Y HA 0.213 4.763 4.550 0.001 0.000 0.276 277 Y C 1.870 177.749 175.900 -0.036 0.000 1.167 277 Y CA -0.570 57.448 58.100 -0.137 0.000 1.230 277 Y CB -1.092 37.202 38.460 -0.276 0.000 1.144 277 Y HN -0.126 nan 8.280 nan 0.000 0.529 278 L N -2.246 119.047 121.223 0.117 0.000 2.129 278 L HA -0.221 4.119 4.340 0.001 0.000 0.212 278 L C 1.592 178.475 176.870 0.021 0.000 1.087 278 L CA 1.590 56.480 54.840 0.084 0.000 0.757 278 L CB -0.394 41.720 42.059 0.090 0.000 0.896 278 L HN 0.138 nan 8.230 nan 0.000 0.434 279 I N 0.835 121.421 120.570 0.027 0.000 2.235 279 I HA -0.164 4.006 4.170 0.001 0.000 0.241 279 I C 2.148 178.263 176.117 -0.003 0.000 1.085 279 I CA 1.375 62.682 61.300 0.012 0.000 1.378 279 I CB -1.079 36.942 38.000 0.034 0.000 1.076 279 I HN 0.312 nan 8.210 nan 0.000 0.415 280 D N 0.357 120.737 120.400 -0.034 0.000 2.269 280 D HA -0.119 4.521 4.640 0.001 0.000 0.208 280 D C 1.766 177.983 176.300 -0.137 0.000 0.963 280 D CA 0.928 54.861 54.000 -0.111 0.000 0.864 280 D CB -0.074 40.612 40.800 -0.190 0.000 0.936 280 D HN 0.194 nan 8.370 nan 0.000 0.505 281 F N 0.140 120.071 119.950 -0.032 0.000 2.797 281 F HA 0.240 4.768 4.527 0.001 0.000 0.302 281 F C 1.843 177.545 175.800 -0.163 0.000 1.130 281 F CA 0.007 57.950 58.000 -0.095 0.000 1.387 281 F CB -0.308 38.636 39.000 -0.093 0.000 1.107 281 F HN -0.070 nan 8.300 nan 0.000 0.577 282 G N 0.834 109.642 108.800 0.014 0.000 2.283 282 G HA2 -0.303 3.657 3.960 0.001 0.000 0.280 282 G HA3 -0.303 3.657 3.960 0.001 0.000 0.280 282 G C 1.162 175.915 174.900 -0.244 0.000 1.029 282 G CA 0.550 45.609 45.100 -0.068 0.000 0.840 282 G HN 0.432 nan 8.290 nan 0.000 0.505 283 L N -0.835 120.161 121.223 -0.378 0.000 2.201 283 L HA 0.155 4.495 4.340 0.001 0.000 0.212 283 L C 1.494 178.067 176.870 -0.496 0.000 1.105 283 L CA 1.567 55.890 54.840 -0.861 0.000 0.775 283 L CB -0.329 41.306 42.059 -0.706 0.000 0.913 283 L HN 0.535 nan 8.230 nan 0.000 0.440 284 S N -1.316 114.252 115.700 -0.221 0.000 2.541 284 S HA 0.367 4.838 4.470 0.001 0.000 0.271 284 S C 0.382 174.943 174.600 -0.066 0.000 1.133 284 S CA -0.181 57.951 58.200 -0.113 0.000 0.876 284 S CB 1.931 65.081 63.200 -0.084 0.000 1.105 284 S HN 0.151 nan 8.310 nan 0.000 0.470 285 S N 2.365 118.037 115.700 -0.046 0.000 2.540 285 S HA 0.392 4.862 4.470 0.001 0.000 0.222 285 S C 0.117 174.698 174.600 -0.031 0.000 1.008 285 S CA -0.292 57.892 58.200 -0.027 0.000 0.939 285 S CB -0.084 63.108 63.200 -0.014 0.000 0.865 285 S HN 0.581 nan 8.310 nan 0.000 0.499 286 K N 2.246 122.613 120.400 -0.055 0.000 2.690 286 K HA 0.395 4.715 4.320 0.001 0.000 0.243 286 K C -0.718 175.809 176.600 -0.121 0.000 0.982 286 K CA -0.058 56.186 56.287 -0.072 0.000 0.955 286 K CB 1.638 34.094 32.500 -0.073 0.000 1.185 286 K HN 0.090 nan 8.250 nan 0.000 0.467 287 S N 4.109 119.752 115.700 -0.095 0.000 2.549 287 S HA 0.209 4.680 4.470 0.001 0.000 0.283 287 S C -1.693 172.742 174.600 -0.275 0.000 1.320 287 S CA -1.040 57.087 58.200 -0.121 0.000 1.058 287 S CB 0.657 63.866 63.200 0.016 0.000 0.882 287 S HN 0.492 nan 8.310 nan 0.000 0.498 288 P HA 0.077 nan 4.420 nan 0.000 0.229 288 P C -0.203 176.689 177.300 -0.681 0.000 1.160 288 P CA 0.836 63.435 63.100 -0.835 0.000 0.777 288 P CB -0.015 30.774 31.700 -1.518 0.000 0.814 289 Y N -1.043 119.204 120.300 -0.088 0.000 2.458 289 Y HA 0.201 4.751 4.550 0.001 0.000 0.256 289 Y C 1.384 177.272 175.900 -0.021 0.000 1.159 289 Y CA -0.617 57.459 58.100 -0.039 0.000 1.261 289 Y CB -0.846 37.621 38.460 0.012 0.000 1.119 289 Y HN -0.124 nan 8.280 nan 0.000 0.524 290 S N -0.495 115.232 115.700 0.046 0.000 2.584 290 S HA -0.020 4.451 4.470 0.001 0.000 0.270 290 S C 1.747 176.351 174.600 0.007 0.000 1.346 290 S CA 0.111 58.328 58.200 0.027 0.000 1.018 290 S CB 1.471 64.663 63.200 -0.013 0.000 0.899 290 S HN 0.335 nan 8.310 nan 0.000 0.542 291 S N 1.429 117.103 115.700 -0.043 0.000 2.428 291 S HA -0.124 4.346 4.470 0.001 0.000 0.230 291 S C 1.751 176.288 174.600 -0.106 0.000 1.014 291 S CA 1.055 59.166 58.200 -0.148 0.000 0.957 291 S CB -0.989 61.932 63.200 -0.466 0.000 0.784 291 S HN 1.325 nan 8.310 nan 0.000 0.499 292 V N -1.155 118.718 119.914 -0.068 0.000 2.951 292 V HA 0.312 4.432 4.120 0.001 0.000 0.255 292 V C 1.970 178.054 176.094 -0.016 0.000 1.088 292 V CA 1.220 63.499 62.300 -0.034 0.000 1.109 292 V CB -0.595 31.212 31.823 -0.028 0.000 0.724 292 V HN 0.195 nan 8.190 nan 0.000 0.471 293 K N 1.127 121.512 120.400 -0.026 0.000 2.404 293 K HA 0.227 4.547 4.320 0.001 0.000 0.194 293 K C 0.360 176.952 176.600 -0.013 0.000 1.023 293 K CA 0.161 56.427 56.287 -0.036 0.000 1.094 293 K CB -0.054 32.399 32.500 -0.079 0.000 0.841 293 K HN 0.561 nan 8.250 nan 0.000 0.523 294 N N 0.759 119.480 118.700 0.035 0.000 2.571 294 N HA 0.122 4.863 4.740 0.001 0.000 0.298 294 N C -2.306 173.335 175.510 0.218 0.000 1.671 294 N CA -1.063 52.052 53.050 0.109 0.000 0.900 294 N CB 1.364 39.919 38.487 0.114 0.000 1.365 294 N HN -0.026 nan 8.380 nan 0.000 0.493 295 P HA -0.106 nan 4.420 nan 0.000 0.213 295 P C 1.478 178.930 177.300 0.254 0.000 1.170 295 P CA 1.341 64.554 63.100 0.188 0.000 0.898 295 P CB 0.344 32.090 31.700 0.076 0.000 0.787 296 A N -0.679 122.238 122.820 0.162 0.000 1.884 296 A HA -0.256 4.065 4.320 0.001 0.000 0.219 296 A C 2.237 180.010 177.584 0.314 0.000 1.197 296 A CA 2.090 54.226 52.037 0.166 0.000 0.637 296 A CB -1.974 17.068 19.000 0.069 0.000 0.827 296 A HN 0.175 nan 8.150 nan 0.000 0.450 297 F N -0.062 120.003 119.950 0.191 0.000 2.046 297 F HA -0.247 4.280 4.527 0.001 0.000 0.297 297 F C 2.261 178.293 175.800 0.386 0.000 1.123 297 F CA 2.608 60.773 58.000 0.275 0.000 1.199 297 F CB -0.762 38.348 39.000 0.183 0.000 0.972 297 F HN 0.504 nan 8.300 nan 0.000 0.474 298 H N -0.737 118.576 119.070 0.405 0.000 2.321 298 H HA -0.306 4.250 4.556 0.001 0.000 0.295 298 H C 2.096 177.521 175.328 0.161 0.000 1.102 298 H CA 2.593 58.797 56.048 0.260 0.000 1.266 298 H CB -0.908 29.005 29.762 0.251 0.000 1.363 298 H HN 0.414 nan 8.280 nan 0.000 0.492 299 F N -0.583 119.410 119.950 0.071 0.000 2.031 299 F HA -0.218 4.309 4.527 0.001 0.000 0.295 299 F C 2.377 178.165 175.800 -0.020 0.000 1.133 299 F CA 2.031 60.027 58.000 -0.006 0.000 1.188 299 F CB -0.915 38.126 39.000 0.069 0.000 0.974 299 F HN 0.371 nan 8.300 nan 0.000 0.473 300 W N 1.437 122.797 121.300 0.100 0.000 2.317 300 W HA -0.166 4.495 4.660 0.001 0.000 0.318 300 W C 2.359 178.742 176.519 -0.227 0.000 1.227 300 W CA 2.610 59.944 57.345 -0.019 0.000 1.269 300 W CB -1.116 28.352 29.460 0.014 0.000 1.155 300 W HN 0.122 nan 8.180 nan 0.000 0.484 301 G N -0.527 108.048 108.800 -0.375 0.000 2.418 301 G HA2 -0.325 3.635 3.960 0.001 0.000 0.217 301 G HA3 -0.325 3.635 3.960 0.001 0.000 0.217 301 G C 1.347 175.933 174.900 -0.524 0.000 1.158 301 G CA 1.297 45.994 45.100 -0.671 0.000 0.771 301 G HN 0.379 nan 8.290 nan 0.000 0.545 302 Q N -0.630 118.895 119.800 -0.459 0.000 2.096 302 Q HA 0.115 4.456 4.340 0.001 0.000 0.197 302 Q C 2.386 178.143 176.000 -0.405 0.000 0.964 302 Q CA 0.677 56.239 55.803 -0.403 0.000 0.838 302 Q CB -0.358 28.106 28.738 -0.457 0.000 0.906 302 Q HN 0.410 nan 8.270 nan 0.000 0.444 303 L N -0.165 120.749 121.223 -0.515 0.000 1.989 303 L HA -0.204 4.137 4.340 0.001 0.000 0.211 303 L C 1.980 178.648 176.870 -0.337 0.000 1.071 303 L CA 2.301 56.881 54.840 -0.433 0.000 0.749 303 L CB -1.139 40.593 42.059 -0.544 0.000 0.890 303 L HN 0.200 nan 8.230 nan 0.000 0.431 304 T N 0.108 114.387 114.554 -0.459 0.000 2.665 304 T HA -0.251 4.099 4.350 0.001 0.000 0.268 304 T C 1.861 176.310 174.700 -0.419 0.000 1.035 304 T CA 1.736 63.542 62.100 -0.490 0.000 1.151 304 T CB -0.679 67.726 68.868 -0.771 0.000 0.862 304 T HN 0.582 nan 8.240 nan 0.000 0.438 305 A N 0.700 123.281 122.820 -0.398 0.000 2.019 305 A HA 0.022 4.343 4.320 0.001 0.000 0.219 305 A C 2.224 179.664 177.584 -0.240 0.000 1.164 305 A CA 1.198 53.050 52.037 -0.307 0.000 0.644 305 A CB -0.644 18.209 19.000 -0.245 0.000 0.805 305 A HN 0.451 nan 8.150 nan 0.000 0.449 306 L N -0.882 120.207 121.223 -0.223 0.000 2.072 306 L HA -0.045 4.295 4.340 0.001 0.000 0.205 306 L C 1.972 178.745 176.870 -0.162 0.000 1.079 306 L CA 1.382 56.122 54.840 -0.166 0.000 0.752 306 L CB -0.363 41.615 42.059 -0.134 0.000 0.906 306 L HN 0.213 nan 8.230 nan 0.000 0.436 307 L N -0.475 120.643 121.223 -0.174 0.000 2.187 307 L HA -0.172 4.169 4.340 0.001 0.000 0.213 307 L C 2.044 178.806 176.870 -0.181 0.000 1.100 307 L CA 1.332 56.063 54.840 -0.181 0.000 0.765 307 L CB -1.272 40.697 42.059 -0.151 0.000 0.904 307 L HN 0.321 nan 8.230 nan 0.000 0.437 308 L N -1.261 119.847 121.223 -0.193 0.000 2.611 308 L HA 0.078 4.418 4.340 0.001 0.000 0.229 308 L C 0.850 177.622 176.870 -0.163 0.000 1.137 308 L CA 0.436 55.169 54.840 -0.178 0.000 0.901 308 L CB -0.581 41.333 42.059 -0.243 0.000 1.098 308 L HN 0.250 nan 8.230 nan 0.000 0.456 309 R N -2.015 118.389 120.500 -0.161 0.000 3.586 309 R HA -0.120 4.221 4.340 0.001 0.000 0.454 309 R C 0.538 176.761 176.300 -0.128 0.000 1.008 309 R CA 0.743 56.760 56.100 -0.138 0.000 1.075 309 R CB -2.410 27.815 30.300 -0.125 0.000 1.789 309 R HN 0.212 nan 8.270 nan 0.000 0.504 310 S N -0.204 115.411 115.700 -0.141 0.000 2.560 310 S HA 0.158 4.629 4.470 0.001 0.000 0.284 310 S C 1.686 176.220 174.600 -0.110 0.000 1.327 310 S CA 0.556 58.676 58.200 -0.134 0.000 1.055 310 S CB 0.817 63.931 63.200 -0.143 0.000 0.868 310 S HN 0.363 nan 8.310 nan 0.000 0.506 311 T N 3.506 117.999 114.554 -0.102 0.000 2.953 311 T HA 0.078 4.428 4.350 0.001 0.000 0.247 311 T C 1.812 176.472 174.700 -0.067 0.000 1.029 311 T CA 0.144 62.197 62.100 -0.078 0.000 1.144 311 T CB -0.310 68.516 68.868 -0.070 0.000 0.870 311 T HN 0.654 nan 8.240 nan 0.000 0.446 312 R N 1.705 122.157 120.500 -0.079 0.000 2.159 312 R HA -0.124 4.216 4.340 0.001 0.000 0.252 312 R C 2.653 178.934 176.300 -0.032 0.000 1.144 312 R CA 1.795 57.864 56.100 -0.052 0.000 0.961 312 R CB -0.720 29.535 30.300 -0.075 0.000 0.877 312 R HN 0.550 nan 8.270 nan 0.000 0.444 313 A N 1.265 124.049 122.820 -0.059 0.000 2.169 313 A HA -0.083 4.237 4.320 0.001 0.000 0.212 313 A C 1.831 179.377 177.584 -0.063 0.000 1.153 313 A CA 0.630 52.624 52.037 -0.071 0.000 0.756 313 A CB -0.291 18.637 19.000 -0.120 0.000 0.813 313 A HN 0.414 nan 8.150 nan 0.000 0.471 314 R N -1.070 119.402 120.500 -0.047 0.000 2.316 314 R HA 0.098 4.438 4.340 0.001 0.000 0.202 314 R C 0.220 176.516 176.300 -0.007 0.000 1.029 314 R CA 1.266 57.347 56.100 -0.031 0.000 1.018 314 R CB -0.204 30.078 30.300 -0.030 0.000 0.888 314 R HN 0.220 nan 8.270 nan 0.000 0.471 315 N N 0.289 118.990 118.700 0.001 0.000 2.170 315 N HA 0.225 4.966 4.740 0.001 0.000 0.222 315 N C -0.606 174.933 175.510 0.048 0.000 1.218 315 N CA 0.127 53.191 53.050 0.025 0.000 0.889 315 N CB 1.427 39.928 38.487 0.023 0.000 1.083 315 N HN 0.305 nan 8.380 nan 0.000 0.520 316 A N 0.836 123.683 122.820 0.044 0.000 2.406 316 A HA 0.298 4.618 4.320 0.001 0.000 0.243 316 A C 0.632 178.298 177.584 0.136 0.000 1.082 316 A CA -0.106 51.991 52.037 0.101 0.000 0.786 316 A CB 0.562 19.576 19.000 0.024 0.000 1.029 316 A HN 0.113 nan 8.150 nan 0.000 0.495 317 R N 0.562 121.200 120.500 0.230 0.000 2.441 317 R HA 0.177 4.517 4.340 0.001 0.000 0.284 317 R C -0.066 176.387 176.300 0.254 0.000 1.070 317 R CA -0.270 55.948 56.100 0.197 0.000 1.047 317 R CB 0.775 31.164 30.300 0.149 0.000 1.016 317 R HN 0.841 nan 8.270 nan 0.000 0.477 318 Q N 4.164 124.092 119.800 0.214 0.000 2.406 318 Q HA 0.222 4.562 4.340 0.001 0.000 0.242 318 Q C -2.205 173.960 176.000 0.275 0.000 1.036 318 Q CA -1.909 54.063 55.803 0.283 0.000 0.904 318 Q CB 0.852 29.724 28.738 0.222 0.000 1.244 318 Q HN 0.227 nan 8.270 nan 0.000 0.478 319 P HA -0.047 nan 4.420 nan 0.000 0.269 319 P C -0.940 176.470 177.300 0.183 0.000 1.205 319 P CA 0.233 63.455 63.100 0.204 0.000 0.780 319 P CB 0.603 32.420 31.700 0.195 0.000 0.858 320 D N 0.472 120.936 120.400 0.106 0.000 2.326 320 D HA 0.158 4.799 4.640 0.001 0.000 0.251 320 D C -0.064 176.216 176.300 -0.033 0.000 1.023 320 D CA -0.028 54.029 54.000 0.095 0.000 0.966 320 D CB 0.301 41.148 40.800 0.079 0.000 1.156 320 D HN 0.326 nan 8.370 nan 0.000 0.494 321 D N -0.041 120.315 120.400 -0.073 0.000 2.723 321 D HA -0.157 4.484 4.640 0.001 0.000 0.236 321 D C -0.111 176.050 176.300 -0.233 0.000 1.138 321 D CA 0.688 54.611 54.000 -0.129 0.000 0.676 321 D CB -1.286 39.477 40.800 -0.061 0.000 1.069 321 D HN 0.419 nan 8.370 nan 0.000 0.430 322 I N -3.683 116.601 120.570 -0.476 0.000 3.067 322 I HA 0.485 4.655 4.170 0.001 0.000 0.312 322 I C 0.329 176.019 176.117 -0.712 0.000 1.073 322 I CA -1.121 59.868 61.300 -0.518 0.000 1.016 322 I CB 1.966 39.660 38.000 -0.510 0.000 1.227 322 I HN -0.214 nan 8.210 nan 0.000 0.456 323 E N 1.629 121.552 120.200 -0.462 0.000 1.856 323 E HA 0.167 4.517 4.350 0.001 0.000 0.263 323 E C -0.260 176.150 176.600 -0.316 0.000 1.137 323 E CA -0.245 55.963 56.400 -0.320 0.000 1.007 323 E CB 0.073 29.683 29.700 -0.151 0.000 1.117 323 E HN 0.657 nan 8.360 nan 0.000 0.438 324 Y N 1.194 121.353 120.300 -0.235 0.000 2.049 324 Y HA -0.335 4.215 4.550 0.001 0.000 0.277 324 Y C 2.964 178.824 175.900 -0.065 0.000 1.143 324 Y CA 1.829 59.728 58.100 -0.335 0.000 1.115 324 Y CB -0.689 37.606 38.460 -0.274 0.000 0.975 324 Y HN 0.554 nan 8.280 nan 0.000 0.487 325 T N -2.534 112.140 114.554 0.201 0.000 2.624 325 T HA -0.325 4.026 4.350 0.001 0.000 0.268 325 T C 2.112 176.928 174.700 0.193 0.000 1.041 325 T CA 1.962 64.182 62.100 0.201 0.000 1.159 325 T CB -1.085 67.872 68.868 0.149 0.000 0.863 325 T HN 0.374 nan 8.240 nan 0.000 0.434 326 S N 0.631 116.412 115.700 0.134 0.000 2.387 326 S HA 0.003 4.473 4.470 0.001 0.000 0.226 326 S C 2.108 176.814 174.600 0.177 0.000 1.026 326 S CA 0.594 58.876 58.200 0.138 0.000 0.972 326 S CB -0.625 62.624 63.200 0.082 0.000 0.814 326 S HN 0.316 nan 8.310 nan 0.000 0.477 327 L N 2.029 123.348 121.223 0.159 0.000 2.042 327 L HA -0.055 4.286 4.340 0.001 0.000 0.210 327 L C 3.005 180.158 176.870 0.473 0.000 1.076 327 L CA 2.452 57.459 54.840 0.278 0.000 0.749 327 L CB -2.051 40.115 42.059 0.179 0.000 0.893 327 L HN 0.649 nan 8.230 nan 0.000 0.432 328 T N -3.447 111.394 114.554 0.479 0.000 2.937 328 T HA -0.125 4.225 4.350 0.001 0.000 0.260 328 T C 1.887 176.835 174.700 0.414 0.000 1.051 328 T CA 1.558 63.979 62.100 0.534 0.000 1.141 328 T CB -0.142 69.117 68.868 0.652 0.000 0.879 328 T HN 0.245 nan 8.240 nan 0.000 0.459 329 T N 1.985 116.744 114.554 0.341 0.000 2.665 329 T HA -0.037 4.313 4.350 0.001 0.000 0.268 329 T C 2.302 177.136 174.700 0.222 0.000 1.035 329 T CA 1.665 63.934 62.100 0.281 0.000 1.151 329 T CB -0.959 68.059 68.868 0.250 0.000 0.862 329 T HN 0.599 nan 8.240 nan 0.000 0.438 330 A N 1.153 124.124 122.820 0.252 0.000 1.908 330 A HA 0.063 4.384 4.320 0.001 0.000 0.218 330 A C 2.601 180.430 177.584 0.408 0.000 1.181 330 A CA 2.020 54.233 52.037 0.294 0.000 0.627 330 A CB -1.344 17.847 19.000 0.318 0.000 0.818 330 A HN 0.533 nan 8.150 nan 0.000 0.445 331 G N -0.424 108.617 108.800 0.402 0.000 2.404 331 G HA2 -0.173 3.787 3.960 0.001 0.000 0.215 331 G HA3 -0.173 3.787 3.960 0.001 0.000 0.215 331 G C 1.574 176.525 174.900 0.086 0.000 1.174 331 G CA 0.860 46.061 45.100 0.168 0.000 0.780 331 G HN 0.413 nan 8.290 nan 0.000 0.537 332 L N -0.409 120.900 121.223 0.143 0.000 1.978 332 L HA -0.166 4.174 4.340 0.001 0.000 0.218 332 L C 2.829 179.733 176.870 0.057 0.000 1.075 332 L CA 1.697 56.584 54.840 0.079 0.000 0.767 332 L CB -0.333 41.808 42.059 0.137 0.000 0.890 332 L HN 0.292 nan 8.230 nan 0.000 0.434 333 L N -1.018 120.259 121.223 0.090 0.000 1.990 333 L HA -0.332 4.008 4.340 0.001 0.000 0.213 333 L C 2.456 179.283 176.870 -0.071 0.000 1.072 333 L CA 1.945 56.834 54.840 0.082 0.000 0.755 333 L CB -0.955 41.144 42.059 0.067 0.000 0.889 333 L HN 0.302 nan 8.230 nan 0.000 0.432 334 Y N 0.328 120.467 120.300 -0.268 0.000 2.114 334 Y HA -0.298 4.253 4.550 0.001 0.000 0.282 334 Y C 2.409 177.896 175.900 -0.688 0.000 1.165 334 Y CA 1.411 59.047 58.100 -0.774 0.000 1.148 334 Y CB -1.050 37.142 38.460 -0.447 0.000 0.972 334 Y HN 0.311 nan 8.280 nan 0.000 0.504 335 A N -0.984 121.634 122.820 -0.336 0.000 1.930 335 A HA -0.243 4.077 4.320 0.001 0.000 0.217 335 A C 2.295 179.689 177.584 -0.318 0.000 1.175 335 A CA 1.515 53.346 52.037 -0.344 0.000 0.627 335 A CB -1.509 17.394 19.000 -0.162 0.000 0.815 335 A HN 0.653 nan 8.150 nan 0.000 0.443 336 Y N 0.289 120.322 120.300 -0.445 0.000 2.163 336 Y HA -0.048 4.502 4.550 0.001 0.000 0.288 336 Y C 2.680 178.172 175.900 -0.679 0.000 1.136 336 Y CA 1.233 58.956 58.100 -0.628 0.000 1.147 336 Y CB -0.275 37.977 38.460 -0.345 0.000 0.987 336 Y HN 0.348 nan 8.280 nan 0.000 0.509 337 A N -0.262 122.034 122.820 -0.872 0.000 1.841 337 A HA -0.235 4.085 4.320 0.001 0.000 0.216 337 A C 2.255 179.433 177.584 -0.677 0.000 1.199 337 A CA 2.366 53.655 52.037 -1.246 0.000 0.621 337 A CB -1.452 16.540 19.000 -1.680 0.000 0.835 337 A HN 0.322 nan 8.150 nan 0.000 0.445 338 V N -0.031 119.520 119.914 -0.606 0.000 2.469 338 V HA -0.202 3.918 4.120 0.001 0.000 0.251 338 V C 2.673 178.557 176.094 -0.350 0.000 1.064 338 V CA 2.003 64.051 62.300 -0.420 0.000 1.066 338 V CB -1.287 30.247 31.823 -0.482 0.000 0.667 338 V HN 0.677 nan 8.190 nan 0.000 0.461 339 G N -0.499 108.035 108.800 -0.444 0.000 2.464 339 G HA2 -0.152 3.809 3.960 0.001 0.000 0.217 339 G HA3 -0.152 3.809 3.960 0.001 0.000 0.217 339 G C 1.712 176.407 174.900 -0.342 0.000 1.138 339 G CA 1.123 46.027 45.100 -0.326 0.000 0.793 339 G HN 0.661 nan 8.290 nan 0.000 0.539 340 S N -0.749 114.654 115.700 -0.494 0.000 2.514 340 S HA 0.189 4.659 4.470 0.001 0.000 0.223 340 S C 1.050 175.527 174.600 -0.205 0.000 1.046 340 S CA 0.034 58.006 58.200 -0.379 0.000 0.914 340 S CB 0.337 63.177 63.200 -0.600 0.000 0.807 340 S HN 0.001 nan 8.310 nan 0.000 0.497 341 S N 2.969 118.567 115.700 -0.170 0.000 2.955 341 S HA 0.699 5.169 4.470 0.001 0.000 0.294 341 S C 0.229 174.788 174.600 -0.069 0.000 1.198 341 S CA -0.518 57.640 58.200 -0.071 0.000 1.008 341 S CB 0.334 63.543 63.200 0.015 0.000 1.279 341 S HN 0.713 nan 8.310 nan 0.000 0.508 342 A N 2.725 125.509 122.820 -0.060 0.000 2.511 342 A HA 0.152 4.472 4.320 0.001 0.000 0.242 342 A C 1.198 178.763 177.584 -0.031 0.000 1.069 342 A CA -0.439 51.569 52.037 -0.049 0.000 0.763 342 A CB 0.163 19.140 19.000 -0.039 0.000 1.001 342 A HN 0.706 nan 8.150 nan 0.000 0.498 343 D N 1.214 121.596 120.400 -0.030 0.000 2.127 343 D HA -0.156 4.485 4.640 0.001 0.000 0.190 343 D C 0.581 176.873 176.300 -0.013 0.000 1.000 343 D CA 0.956 54.946 54.000 -0.017 0.000 0.839 343 D CB -0.353 40.435 40.800 -0.021 0.000 0.955 343 D HN 0.454 nan 8.370 nan 0.000 0.446 344 L N 0.243 121.457 121.223 -0.015 0.000 3.325 344 L HA -0.197 4.143 4.340 0.001 0.000 0.562 344 L C -0.456 176.411 176.870 -0.005 0.000 1.004 344 L CA 0.496 55.330 54.840 -0.010 0.000 1.212 344 L CB -1.606 40.447 42.059 -0.011 0.000 1.097 344 L HN 0.304 nan 8.230 nan 0.000 0.613 345 A N 4.864 127.680 122.820 -0.007 0.000 2.491 345 A HA 0.465 4.786 4.320 0.001 0.000 0.293 345 A C -0.120 177.456 177.584 -0.013 0.000 1.047 345 A CA -0.572 51.461 52.037 -0.006 0.000 0.735 345 A CB 1.315 20.309 19.000 -0.010 0.000 1.281 345 A HN 0.627 nan 8.150 nan 0.000 0.398 346 Q N 1.029 120.827 119.800 -0.003 0.000 2.304 346 Q HA 0.060 4.401 4.340 0.001 0.000 0.301 346 Q C 0.143 176.114 176.000 -0.048 0.000 1.063 346 Q CA 0.529 56.328 55.803 -0.006 0.000 0.947 346 Q CB 0.533 29.274 28.738 0.005 0.000 1.201 346 Q HN 0.761 nan 8.270 nan 0.000 0.389 347 Q N 2.881 122.634 119.800 -0.078 0.000 2.532 347 Q HA 0.161 4.501 4.340 0.001 0.000 0.247 347 Q C -0.340 175.363 176.000 -0.494 0.000 0.872 347 Q CA 0.613 56.243 55.803 -0.288 0.000 0.963 347 Q CB 0.655 29.185 28.738 -0.346 0.000 1.159 347 Q HN 0.510 nan 8.270 nan 0.000 0.598 348 F N 0.585 120.534 119.950 -0.003 0.000 2.575 348 F HA 0.527 5.054 4.527 0.001 0.000 0.330 348 F C 0.474 176.268 175.800 -0.011 0.000 1.056 348 F CA -1.029 56.968 58.000 -0.006 0.000 0.964 348 F CB 1.567 40.563 39.000 -0.007 0.000 1.258 348 F HN 0.080 nan 8.300 nan 0.000 0.484 349 C N -1.175 118.232 119.300 0.178 0.000 3.314 349 C HA 0.839 5.299 4.460 0.001 0.000 0.344 349 C C -0.893 174.132 174.990 0.057 0.000 1.461 349 C CA -0.921 58.145 59.018 0.081 0.000 1.249 349 C CB 1.382 29.139 27.740 0.028 0.000 1.632 349 C HN 0.645 nan 8.230 nan 0.000 0.452 350 V N 1.852 121.781 119.914 0.024 0.000 2.647 350 V HA 0.675 4.796 4.120 0.001 0.000 0.305 350 V C 1.269 177.361 176.094 -0.004 0.000 1.162 350 V CA 0.614 62.921 62.300 0.011 0.000 1.248 350 V CB -0.411 31.416 31.823 0.006 0.000 1.508 350 V HN 2.241 nan 8.190 nan 0.000 0.647 351 G N 1.629 110.424 108.800 -0.009 0.000 2.217 351 G HA2 -0.197 3.763 3.960 0.001 0.000 0.246 351 G HA3 -0.197 3.763 3.960 0.001 0.000 0.246 351 G C -0.054 174.817 174.900 -0.048 0.000 0.990 351 G CA 0.190 45.276 45.100 -0.023 0.000 0.627 351 G HN 0.780 nan 8.290 nan 0.000 0.522 352 D N 0.920 121.288 120.400 -0.053 0.000 2.375 352 D HA 0.407 5.047 4.640 0.001 0.000 0.259 352 D C -0.059 176.179 176.300 -0.104 0.000 1.235 352 D CA -0.757 53.191 54.000 -0.086 0.000 0.924 352 D CB -0.080 40.682 40.800 -0.064 0.000 1.143 352 D HN 0.151 nan 8.370 nan 0.000 0.529 353 N N 1.324 119.921 118.700 -0.172 0.000 2.347 353 N HA 0.129 4.869 4.740 0.001 0.000 0.253 353 N C 0.072 175.472 175.510 -0.184 0.000 1.274 353 N CA -0.337 52.612 53.050 -0.169 0.000 0.941 353 N CB 1.056 39.416 38.487 -0.211 0.000 1.200 353 N HN 0.391 nan 8.380 nan 0.000 0.514 354 K N 1.209 121.553 120.400 -0.093 0.000 2.263 354 K HA 0.164 4.484 4.320 0.001 0.000 0.272 354 K C -1.234 175.403 176.600 0.060 0.000 1.033 354 K CA -0.390 55.871 56.287 -0.043 0.000 0.884 354 K CB 0.175 32.676 32.500 0.002 0.000 1.107 354 K HN 0.381 nan 8.250 nan 0.000 0.460 355 Y N 2.940 123.238 120.300 -0.004 0.000 2.486 355 Y HA -0.019 4.531 4.550 0.001 0.000 0.348 355 Y C 2.004 177.901 175.900 -0.005 0.000 1.000 355 Y CA -0.281 57.816 58.100 -0.005 0.000 1.253 355 Y CB 1.157 39.614 38.460 -0.004 0.000 1.140 355 Y HN 0.758 nan 8.280 nan 0.000 0.526 356 T N 2.888 117.537 114.554 0.159 0.000 2.751 356 T HA -0.112 4.239 4.350 0.001 0.000 0.268 356 T C -1.148 173.586 174.700 0.056 0.000 1.045 356 T CA 0.074 62.219 62.100 0.075 0.000 1.142 356 T CB -1.029 67.865 68.868 0.042 0.000 0.851 356 T HN 0.317 nan 8.240 nan 0.000 0.474 357 P HA 0.098 nan 4.420 nan 0.000 0.271 357 P C -0.209 177.114 177.300 0.039 0.000 1.197 357 P CA 1.009 64.128 63.100 0.032 0.000 0.777 357 P CB 0.082 31.801 31.700 0.032 0.000 0.827 358 D N -1.576 118.838 120.400 0.023 0.000 3.603 358 D HA -0.003 4.638 4.640 0.001 0.000 0.284 358 D C -1.095 175.213 176.300 0.013 0.000 1.200 358 D CA -0.263 53.750 54.000 0.022 0.000 0.850 358 D CB -1.598 39.215 40.800 0.021 0.000 1.770 358 D HN 0.211 nan 8.370 nan 0.000 0.383 359 D N 0.220 120.625 120.400 0.009 0.000 3.515 359 D HA -0.128 4.512 4.640 0.001 0.000 0.247 359 D C -0.422 175.878 176.300 0.001 0.000 1.084 359 D CA 0.624 54.626 54.000 0.004 0.000 1.030 359 D CB -1.930 38.873 40.800 0.005 0.000 0.946 359 D HN 0.148 nan 8.370 nan 0.000 0.420 360 S N 0.972 116.671 115.700 -0.002 0.000 3.988 360 S HA 0.254 4.725 4.470 0.001 0.000 0.180 360 S C 0.193 174.788 174.600 -0.008 0.000 1.242 360 S CA 0.357 58.554 58.200 -0.005 0.000 0.947 360 S CB 0.006 63.202 63.200 -0.008 0.000 1.519 360 S HN 0.353 nan 8.310 nan 0.000 0.439 361 T N 0.189 114.740 114.554 -0.005 0.000 4.111 361 T HA 0.466 4.817 4.350 0.001 0.000 0.346 361 T C 0.589 175.287 174.700 -0.002 0.000 0.893 361 T CA -0.385 61.711 62.100 -0.005 0.000 1.011 361 T CB 1.235 70.100 68.868 -0.005 0.000 1.094 361 T HN 0.397 nan 8.240 nan 0.000 0.467 362 G N 1.289 110.088 108.800 -0.002 0.000 2.293 362 G HA2 0.461 4.422 3.960 0.001 0.000 0.180 362 G HA3 0.461 4.422 3.960 0.001 0.000 0.180 362 G C 0.647 175.548 174.900 0.002 0.000 1.517 362 G CA 0.546 45.646 45.100 0.001 0.000 0.645 362 G HN 0.879 nan 8.290 nan 0.000 1.119 363 G N 0.714 109.514 108.800 -0.000 0.000 3.329 363 G HA2 0.497 4.458 3.960 0.001 0.000 0.180 363 G HA3 0.497 4.458 3.960 0.001 0.000 0.180 363 G C -0.315 174.589 174.900 0.006 0.000 1.640 363 G CA -0.411 44.691 45.100 0.003 0.000 1.018 363 G HN 0.280 nan 8.290 nan 0.000 0.581 364 L N 0.263 121.491 121.223 0.008 0.000 2.349 364 L HA 0.476 4.817 4.340 0.001 0.000 0.275 364 L C 1.318 178.195 176.870 0.012 0.000 1.115 364 L CA 0.166 55.016 54.840 0.017 0.000 0.820 364 L CB 1.278 43.355 42.059 0.030 0.000 1.135 364 L HN 0.470 nan 8.230 nan 0.000 0.445 365 T N -1.641 112.924 114.554 0.019 0.000 2.969 365 T HA 0.042 4.393 4.350 0.001 0.000 0.250 365 T C 1.284 176.004 174.700 0.032 0.000 1.021 365 T CA 0.913 63.022 62.100 0.015 0.000 1.003 365 T CB 0.109 68.984 68.868 0.011 0.000 1.040 365 T HN 0.880 nan 8.240 nan 0.000 0.492 366 T N 0.175 114.758 114.554 0.050 0.000 3.538 366 T HA 0.220 4.570 4.350 0.001 0.000 0.204 366 T C 1.470 176.251 174.700 0.136 0.000 0.870 366 T CA 0.179 62.322 62.100 0.070 0.000 1.727 366 T CB -0.704 68.193 68.868 0.049 0.000 1.685 366 T HN 0.068 nan 8.240 nan 0.000 0.454 367 N N 2.381 121.168 118.700 0.145 0.000 2.515 367 N HA 0.372 5.112 4.740 0.001 0.000 0.191 367 N C 0.163 175.872 175.510 0.332 0.000 1.182 367 N CA 0.161 53.367 53.050 0.259 0.000 0.879 367 N CB -0.452 38.134 38.487 0.165 0.000 0.984 367 N HN 0.722 nan 8.380 nan 0.000 0.453 368 A N 1.670 124.592 122.820 0.170 0.000 2.454 368 A HA 0.384 4.704 4.320 0.001 0.000 0.260 368 A C -2.118 175.407 177.584 -0.098 0.000 1.106 368 A CA -0.951 51.120 52.037 0.057 0.000 0.780 368 A CB 0.107 19.109 19.000 0.004 0.000 1.044 368 A HN 0.013 nan 8.150 nan 0.000 0.498 369 P HA 0.402 nan 4.420 nan 0.000 0.276 369 P C -2.552 174.186 177.300 -0.937 0.000 1.244 369 P CA -1.466 60.894 63.100 -1.233 0.000 0.801 369 P CB -0.302 30.548 31.700 -1.418 0.000 1.006 370 P HA -0.062 nan 4.420 nan 0.000 0.271 370 P C 0.670 177.685 177.300 -0.475 0.000 1.212 370 P CA 0.382 62.981 63.100 -0.834 0.000 0.788 370 P CB 0.343 31.277 31.700 -1.277 0.000 0.865 371 Q N 0.479 120.142 119.800 -0.229 0.000 2.008 371 Q HA 0.096 4.436 4.340 0.001 0.000 0.196 371 Q C 1.566 177.582 176.000 0.026 0.000 0.973 371 Q CA 1.713 57.463 55.803 -0.088 0.000 0.826 371 Q CB -0.908 27.796 28.738 -0.057 0.000 0.894 371 Q HN 0.636 nan 8.270 nan 0.000 0.439 372 G N 0.034 108.890 108.800 0.093 0.000 2.882 372 G HA2 0.349 4.310 3.960 0.001 0.000 0.164 372 G HA3 0.349 4.310 3.960 0.001 0.000 0.164 372 G C -0.486 174.667 174.900 0.420 0.000 1.429 372 G CA -0.729 44.484 45.100 0.188 0.000 1.059 372 G HN 0.087 nan 8.290 nan 0.000 0.581 373 R N 0.293 121.021 120.500 0.379 0.000 3.026 373 R HA 0.272 4.612 4.340 0.001 0.000 0.317 373 R C -1.364 175.287 176.300 0.585 0.000 1.278 373 R CA -0.225 56.154 56.100 0.465 0.000 1.407 373 R CB 0.606 31.056 30.300 0.250 0.000 1.368 373 R HN 0.448 nan 8.270 nan 0.000 0.612 374 D N -0.429 120.348 120.400 0.629 0.000 2.217 374 D HA 0.134 4.775 4.640 0.001 0.000 0.243 374 D C 1.307 177.776 176.300 0.282 0.000 1.054 374 D CA -0.547 53.679 54.000 0.376 0.000 0.838 374 D CB 1.793 42.717 40.800 0.206 0.000 1.162 374 D HN -0.158 nan 8.370 nan 0.000 0.472 375 V N 3.242 123.007 119.914 -0.248 0.000 2.332 375 V HA -0.237 3.883 4.120 0.001 0.000 0.248 375 V C 2.118 178.074 176.094 -0.230 0.000 1.055 375 V CA 1.580 63.437 62.300 -0.739 0.000 1.038 375 V CB -0.573 30.726 31.823 -0.874 0.000 0.651 375 V HN 0.619 nan 8.190 nan 0.000 0.450 376 V N -0.288 119.570 119.914 -0.093 0.000 2.307 376 V HA -0.218 3.902 4.120 0.001 0.000 0.245 376 V C 2.371 178.499 176.094 0.056 0.000 1.045 376 V CA 1.858 64.146 62.300 -0.019 0.000 1.024 376 V CB -0.848 30.965 31.823 -0.016 0.000 0.651 376 V HN 0.562 nan 8.190 nan 0.000 0.449 377 E N -0.639 119.606 120.200 0.074 0.000 2.085 377 E HA -0.256 4.094 4.350 0.001 0.000 0.194 377 E C 2.050 178.691 176.600 0.069 0.000 0.994 377 E CA 2.015 58.429 56.400 0.024 0.000 0.801 377 E CB -0.236 29.425 29.700 -0.065 0.000 0.743 377 E HN 0.744 nan 8.360 nan 0.000 0.453 378 W N 0.985 122.378 121.300 0.154 0.000 2.409 378 W HA 0.001 4.662 4.660 0.001 0.000 0.299 378 W C 2.197 178.929 176.519 0.355 0.000 1.203 378 W CA 0.221 57.756 57.345 0.317 0.000 1.298 378 W CB -0.495 29.186 29.460 0.369 0.000 1.127 378 W HN 0.007 nan 8.180 nan 0.000 0.528 379 L N 0.065 121.515 121.223 0.379 0.000 2.013 379 L HA -0.230 4.110 4.340 0.001 0.000 0.212 379 L C 2.612 179.667 176.870 0.307 0.000 1.073 379 L CA 1.779 56.785 54.840 0.277 0.000 0.753 379 L CB -1.352 40.764 42.059 0.095 0.000 0.890 379 L HN 0.179 nan 8.230 nan 0.000 0.432 380 G N -1.130 107.806 108.800 0.227 0.000 2.433 380 G HA2 -0.348 3.612 3.960 0.001 0.000 0.216 380 G HA3 -0.348 3.612 3.960 0.001 0.000 0.216 380 G C 1.199 176.222 174.900 0.205 0.000 1.186 380 G CA 0.692 45.892 45.100 0.166 0.000 0.779 380 G HN 0.562 nan 8.290 nan 0.000 0.543 381 W N 0.709 122.056 121.300 0.079 0.000 2.325 381 W HA -0.134 4.526 4.660 0.001 0.000 0.299 381 W C 2.063 178.691 176.519 0.181 0.000 1.215 381 W CA 1.615 59.002 57.345 0.070 0.000 1.244 381 W CB -0.437 29.002 29.460 -0.035 0.000 1.140 381 W HN 0.120 nan 8.180 nan 0.000 0.523 382 F N 1.566 121.582 119.950 0.110 0.000 2.113 382 F HA -0.162 4.365 4.527 0.001 0.000 0.297 382 F C 2.468 178.177 175.800 -0.152 0.000 1.103 382 F CA 2.360 60.310 58.000 -0.083 0.000 1.248 382 F CB -0.845 38.283 39.000 0.213 0.000 0.999 382 F HN -0.194 nan 8.300 nan 0.000 0.475 383 E N 0.493 120.701 120.200 0.015 0.000 2.055 383 E HA -0.310 4.040 4.350 0.001 0.000 0.209 383 E C 1.956 178.426 176.600 -0.217 0.000 1.036 383 E CA 1.981 58.325 56.400 -0.092 0.000 0.849 383 E CB -0.864 28.837 29.700 0.002 0.000 0.767 383 E HN 0.427 nan 8.360 nan 0.000 0.461 384 D N 0.463 120.742 120.400 -0.203 0.000 2.191 384 D HA -0.175 4.466 4.640 0.001 0.000 0.195 384 D C 1.589 177.673 176.300 -0.360 0.000 1.003 384 D CA 1.081 54.935 54.000 -0.243 0.000 0.867 384 D CB -0.167 40.499 40.800 -0.224 0.000 0.926 384 D HN 0.167 nan 8.370 nan 0.000 0.450 385 Q N 0.230 119.687 119.800 -0.572 0.000 2.329 385 Q HA 0.038 4.379 4.340 0.001 0.000 0.208 385 Q C -0.078 175.631 176.000 -0.485 0.000 0.934 385 Q CA -0.131 55.315 55.803 -0.595 0.000 0.951 385 Q CB -0.334 27.878 28.738 -0.875 0.000 1.017 385 Q HN 0.201 nan 8.270 nan 0.000 0.490 386 N N 1.027 119.493 118.700 -0.390 0.000 2.754 386 N HA -0.207 4.534 4.740 0.001 0.000 0.248 386 N C -0.786 174.486 175.510 -0.397 0.000 1.093 386 N CA 0.720 53.590 53.050 -0.300 0.000 0.699 386 N CB -0.875 37.490 38.487 -0.203 0.000 1.016 386 N HN 0.319 nan 8.380 nan 0.000 0.552 387 R N -2.068 118.027 120.500 -0.676 0.000 3.679 387 R HA -0.259 4.082 4.340 0.001 0.000 0.268 387 R C -0.652 175.299 176.300 -0.581 0.000 1.129 387 R CA 1.129 56.690 56.100 -0.898 0.000 0.747 387 R CB -1.191 29.017 30.300 -0.154 0.000 1.116 387 R HN 0.362 nan 8.270 nan 0.000 0.488 388 K N 0.975 121.042 120.400 -0.556 0.000 2.413 388 K HA 0.299 4.619 4.320 0.001 0.000 0.257 388 K C -2.305 174.245 176.600 -0.083 0.000 0.946 388 K CA -2.006 54.189 56.287 -0.153 0.000 0.823 388 K CB 2.205 34.651 32.500 -0.090 0.000 1.109 388 K HN -0.165 nan 8.250 nan 0.000 0.427 389 P HA -0.112 nan 4.420 nan 0.000 0.261 389 P C 0.136 177.491 177.300 0.091 0.000 1.165 389 P CA 0.330 63.572 63.100 0.236 0.000 0.759 389 P CB 0.077 31.922 31.700 0.241 0.000 0.772 390 T N 1.050 115.653 114.554 0.082 0.000 2.788 390 T HA 0.240 4.590 4.350 0.001 0.000 0.287 390 T C -1.694 173.038 174.700 0.052 0.000 1.007 390 T CA -1.650 60.483 62.100 0.055 0.000 1.005 390 T CB 0.103 69.045 68.868 0.124 0.000 1.012 390 T HN 0.131 nan 8.240 nan 0.000 0.530 391 P HA -0.056 nan 4.420 nan 0.000 0.218 391 P C 1.112 178.448 177.300 0.061 0.000 1.148 391 P CA 0.888 64.023 63.100 0.059 0.000 0.822 391 P CB 0.009 31.745 31.700 0.060 0.000 0.784 392 D N -0.924 119.520 120.400 0.073 0.000 2.084 392 D HA -0.138 4.502 4.640 0.001 0.000 0.196 392 D C 1.889 178.195 176.300 0.009 0.000 0.985 392 D CA 1.301 55.361 54.000 0.099 0.000 0.826 392 D CB -0.597 40.322 40.800 0.199 0.000 0.978 392 D HN 0.015 nan 8.370 nan 0.000 0.456 393 M N -0.723 118.707 119.600 -0.283 0.000 2.088 393 M HA -0.239 4.241 4.480 0.001 0.000 0.256 393 M C 2.371 178.626 176.300 -0.075 0.000 1.071 393 M CA 1.451 56.483 55.300 -0.446 0.000 1.097 393 M CB -0.596 31.736 32.600 -0.445 0.000 1.315 393 M HN 0.050 nan 8.290 nan 0.000 0.406 394 M N 0.473 120.066 119.600 -0.013 0.000 2.106 394 M HA -0.226 4.254 4.480 0.001 0.000 0.259 394 M C 2.208 178.531 176.300 0.038 0.000 1.068 394 M CA 1.942 57.267 55.300 0.043 0.000 1.100 394 M CB -0.522 32.132 32.600 0.090 0.000 1.351 394 M HN 0.184 nan 8.290 nan 0.000 0.404 395 Q N -1.447 118.391 119.800 0.063 0.000 2.079 395 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 395 Q C 1.970 178.013 176.000 0.073 0.000 0.974 395 Q CA 1.819 57.665 55.803 0.072 0.000 0.840 395 Q CB -0.618 28.177 28.738 0.095 0.000 0.898 395 Q HN 0.684 nan 8.270 nan 0.000 0.430 396 Y N -0.228 120.067 120.300 -0.008 0.000 2.128 396 Y HA -0.276 4.275 4.550 0.001 0.000 0.284 396 Y C 1.987 177.822 175.900 -0.109 0.000 1.154 396 Y CA 1.851 59.951 58.100 -0.001 0.000 1.149 396 Y CB -0.327 38.206 38.460 0.123 0.000 0.976 396 Y HN 0.208 nan 8.280 nan 0.000 0.505 397 A N 0.181 122.901 122.820 -0.167 0.000 1.877 397 A HA -0.213 4.107 4.320 0.001 0.000 0.216 397 A C 2.254 179.668 177.584 -0.283 0.000 1.186 397 A CA 1.879 53.630 52.037 -0.476 0.000 0.620 397 A CB -0.752 17.580 19.000 -1.113 0.000 0.822 397 A HN 0.510 nan 8.150 nan 0.000 0.443 398 K N -0.344 119.986 120.400 -0.116 0.000 2.009 398 K HA -0.155 4.165 4.320 0.001 0.000 0.210 398 K C 2.099 178.653 176.600 -0.077 0.000 1.049 398 K CA 1.544 57.817 56.287 -0.023 0.000 0.929 398 K CB -0.201 32.310 32.500 0.018 0.000 0.714 398 K HN 0.407 nan 8.250 nan 0.000 0.440 399 R N -0.407 120.021 120.500 -0.119 0.000 2.328 399 R HA -0.061 4.280 4.340 0.001 0.000 0.207 399 R C 1.821 178.000 176.300 -0.203 0.000 1.056 399 R CA 0.720 56.737 56.100 -0.138 0.000 1.016 399 R CB 0.012 30.237 30.300 -0.126 0.000 0.872 399 R HN 0.225 nan 8.270 nan 0.000 0.471 400 A N 0.348 123.009 122.820 -0.265 0.000 2.115 400 A HA 0.017 4.337 4.320 0.001 0.000 0.211 400 A C 2.001 179.495 177.584 -0.150 0.000 1.169 400 A CA 0.492 52.368 52.037 -0.269 0.000 0.787 400 A CB 0.305 19.070 19.000 -0.392 0.000 0.858 400 A HN 0.183 nan 8.150 nan 0.000 0.474 401 V N -2.346 117.513 119.914 -0.092 0.000 3.151 401 V HA 0.244 4.365 4.120 0.001 0.000 0.241 401 V C 1.318 177.400 176.094 -0.021 0.000 1.173 401 V CA 0.388 62.672 62.300 -0.026 0.000 1.154 401 V CB -1.298 30.559 31.823 0.058 0.000 0.898 401 V HN 0.545 nan 8.190 nan 0.000 0.473 402 M N 2.142 121.729 119.600 -0.022 0.000 2.228 402 M HA 0.250 4.731 4.480 0.001 0.000 0.303 402 M C 1.189 177.470 176.300 -0.033 0.000 1.099 402 M CA 1.370 56.657 55.300 -0.021 0.000 1.171 402 M CB 0.347 32.936 32.600 -0.019 0.000 1.412 402 M HN 1.104 nan 8.290 nan 0.000 0.447 403 S N -0.069 115.615 115.700 -0.027 0.000 2.981 403 S HA -0.160 4.310 4.470 0.001 0.000 0.274 403 S C -0.332 174.249 174.600 -0.032 0.000 1.297 403 S CA 1.015 59.197 58.200 -0.030 0.000 1.266 403 S CB -2.319 60.859 63.200 -0.037 0.000 1.542 403 S HN 0.774 nan 8.310 nan 0.000 0.674 404 L N 2.496 123.702 121.223 -0.030 0.000 2.290 404 L HA 0.554 4.894 4.340 0.001 0.000 0.284 404 L C 0.478 177.337 176.870 -0.019 0.000 1.078 404 L CA -0.080 54.744 54.840 -0.027 0.000 0.815 404 L CB 1.044 43.088 42.059 -0.025 0.000 1.162 404 L HN 0.569 nan 8.230 nan 0.000 0.435 405 Q N 3.171 122.960 119.800 -0.017 0.000 2.423 405 Q HA 0.488 4.829 4.340 0.001 0.000 0.278 405 Q C 0.087 176.081 176.000 -0.009 0.000 1.097 405 Q CA -0.051 55.745 55.803 -0.013 0.000 0.809 405 Q CB 2.322 31.052 28.738 -0.012 0.000 1.391 405 Q HN 0.749 nan 8.270 nan 0.000 0.428 406 G N 1.749 110.545 108.800 -0.006 0.000 2.165 406 G HA2 -0.175 3.786 3.960 0.001 0.000 0.226 406 G HA3 -0.175 3.786 3.960 0.001 0.000 0.226 406 G C -0.387 174.514 174.900 0.002 0.000 1.035 406 G CA 0.183 45.282 45.100 -0.002 0.000 0.744 406 G HN 0.464 nan 8.290 nan 0.000 0.501 407 L N 0.718 121.942 121.223 0.002 0.000 2.313 407 L HA 0.411 4.751 4.340 0.001 0.000 0.282 407 L C 1.338 178.216 176.870 0.013 0.000 1.092 407 L CA -0.720 54.124 54.840 0.008 0.000 0.831 407 L CB 0.590 42.653 42.059 0.007 0.000 1.159 407 L HN 0.204 nan 8.230 nan 0.000 0.442 408 R N 2.251 122.762 120.500 0.019 0.000 2.594 408 R HA 0.124 4.465 4.340 0.001 0.000 0.272 408 R C 0.110 176.428 176.300 0.030 0.000 1.074 408 R CA -0.488 55.627 56.100 0.024 0.000 1.105 408 R CB 0.533 30.850 30.300 0.028 0.000 1.008 408 R HN 0.605 nan 8.270 nan 0.000 0.472 409 E N 2.256 122.474 120.200 0.030 0.000 2.373 409 E HA 0.045 4.395 4.350 0.001 0.000 0.263 409 E C -0.260 176.368 176.600 0.047 0.000 1.073 409 E CA -0.828 55.593 56.400 0.035 0.000 0.894 409 E CB 0.736 30.451 29.700 0.026 0.000 1.008 409 E HN 0.306 nan 8.360 nan 0.000 0.420 410 K N -0.755 119.680 120.400 0.059 0.000 3.500 410 K HA -0.148 4.173 4.320 0.001 0.000 0.313 410 K C -0.146 176.510 176.600 0.093 0.000 1.338 410 K CA 1.520 57.852 56.287 0.076 0.000 0.963 410 K CB -2.453 30.087 32.500 0.067 0.000 1.267 410 K HN 0.961 nan 8.250 nan 0.000 0.448 411 T N -1.597 113.008 114.554 0.084 0.000 2.918 411 T HA 0.581 4.931 4.350 0.001 0.000 0.283 411 T C 1.734 176.496 174.700 0.103 0.000 1.001 411 T CA -0.369 61.782 62.100 0.085 0.000 1.041 411 T CB 1.508 70.410 68.868 0.058 0.000 1.028 411 T HN 0.248 nan 8.240 nan 0.000 0.511 412 I N -0.788 119.826 120.570 0.073 0.000 3.428 412 I HA 0.283 4.453 4.170 0.001 0.000 0.286 412 I C 1.841 178.000 176.117 0.071 0.000 1.287 412 I CA 0.377 61.714 61.300 0.062 0.000 1.396 412 I CB -0.783 37.140 38.000 -0.129 0.000 1.062 412 I HN 0.746 nan 8.210 nan 0.000 0.471 413 G N 2.073 110.898 108.800 0.041 0.000 2.433 413 G HA2 -0.297 3.663 3.960 0.001 0.000 0.216 413 G HA3 -0.297 3.663 3.960 0.001 0.000 0.216 413 G C 1.683 176.614 174.900 0.052 0.000 1.186 413 G CA 1.015 46.133 45.100 0.031 0.000 0.779 413 G HN 0.466 nan 8.290 nan 0.000 0.543 414 K N -0.775 119.661 120.400 0.060 0.000 2.155 414 K HA -0.067 4.254 4.320 0.001 0.000 0.203 414 K C 2.113 178.738 176.600 0.042 0.000 1.052 414 K CA 0.805 57.116 56.287 0.039 0.000 0.948 414 K CB -0.337 32.186 32.500 0.037 0.000 0.728 414 K HN 0.391 nan 8.250 nan 0.000 0.448 415 Y N 0.802 121.094 120.300 -0.014 0.000 2.114 415 Y HA -0.237 4.314 4.550 0.001 0.000 0.284 415 Y C 2.049 177.921 175.900 -0.046 0.000 1.143 415 Y CA 1.929 60.014 58.100 -0.026 0.000 1.135 415 Y CB -0.601 37.878 38.460 0.033 0.000 0.980 415 Y HN 0.120 nan 8.280 nan 0.000 0.499 416 A N 0.518 123.398 122.820 0.100 0.000 1.917 416 A HA -0.292 4.028 4.320 0.001 0.000 0.219 416 A C 2.319 179.879 177.584 -0.039 0.000 1.182 416 A CA 2.244 54.314 52.037 0.054 0.000 0.633 416 A CB -0.881 18.233 19.000 0.191 0.000 0.819 416 A HN 0.584 nan 8.150 nan 0.000 0.448 417 K N -0.355 120.024 120.400 -0.036 0.000 2.155 417 K HA -0.070 4.250 4.320 0.001 0.000 0.203 417 K C 2.091 178.630 176.600 -0.101 0.000 1.052 417 K CA 1.348 57.618 56.287 -0.028 0.000 0.948 417 K CB -0.108 32.381 32.500 -0.018 0.000 0.728 417 K HN 0.473 nan 8.250 nan 0.000 0.448 418 S N 0.858 116.443 115.700 -0.191 0.000 2.383 418 S HA -0.135 4.335 4.470 0.001 0.000 0.227 418 S C 1.700 176.103 174.600 -0.328 0.000 1.026 418 S CA 1.344 59.408 58.200 -0.226 0.000 0.981 418 S CB -0.160 62.894 63.200 -0.244 0.000 0.818 418 S HN 0.368 nan 8.310 nan 0.000 0.472 419 E N 0.516 120.375 120.200 -0.568 0.000 2.152 419 E HA 0.022 4.373 4.350 0.001 0.000 0.192 419 E C 1.194 177.409 176.600 -0.642 0.000 0.983 419 E CA 1.180 57.112 56.400 -0.781 0.000 0.818 419 E CB -0.076 28.846 29.700 -1.296 0.000 0.758 419 E HN 0.638 nan 8.360 nan 0.000 0.467 420 F N -1.144 118.742 119.950 -0.106 0.000 2.592 420 F HA 0.216 4.743 4.527 0.001 0.000 0.280 420 F C 0.587 176.359 175.800 -0.046 0.000 1.083 420 F CA -0.377 57.590 58.000 -0.055 0.000 1.365 420 F CB 0.544 39.520 39.000 -0.041 0.000 1.100 420 F HN -0.143 nan 8.300 nan 0.000 0.633 421 D N 1.647 122.113 120.400 0.110 0.000 2.500 421 D HA 0.125 4.766 4.640 0.001 0.000 0.219 421 D C 0.010 176.314 176.300 0.006 0.000 1.137 421 D CA -0.152 53.877 54.000 0.048 0.000 0.946 421 D CB 0.322 41.139 40.800 0.028 0.000 1.022 421 D HN -0.272 nan 8.370 nan 0.000 0.518 422 K N 0.000 120.404 120.400 0.007 0.000 2.780 422 K HA 0.000 4.320 4.320 0.001 0.000 0.191 422 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 422 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543