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 3hhz_1_L 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 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 V N 0.204 120.117 119.914 -0.002 0.000 3.510 3 V HA 0.374 4.494 4.120 -0.001 0.000 0.270 3 V C 0.249 176.343 176.094 -0.002 0.000 1.201 3 V CA 1.072 63.371 62.300 -0.002 0.000 1.166 3 V CB -0.705 31.117 31.823 -0.002 0.000 0.825 3 V HN 0.623 nan 8.190 nan 0.000 0.484 4 T N 0.720 115.273 114.554 -0.001 0.000 2.841 4 T HA 0.725 5.075 4.350 -0.001 0.000 0.285 4 T C -0.683 174.017 174.700 -0.001 0.000 0.991 4 T CA -0.338 61.762 62.100 -0.001 0.000 0.966 4 T CB 2.096 70.964 68.868 -0.001 0.000 0.962 4 T HN 0.073 nan 8.240 nan 0.000 0.438 5 V N 3.997 123.911 119.914 -0.001 0.000 2.656 5 V HA 0.662 4.782 4.120 -0.001 0.000 0.307 5 V C -0.657 175.437 176.094 -0.000 0.000 1.051 5 V CA -1.077 61.223 62.300 -0.001 0.000 0.893 5 V CB 2.126 33.948 31.823 -0.001 0.000 0.999 5 V HN 0.924 nan 8.190 nan 0.000 0.426 6 K N 2.504 122.904 120.400 -0.000 0.000 2.427 6 K HA 0.762 5.081 4.320 -0.001 0.000 0.252 6 K C -0.750 175.851 176.600 0.000 0.000 0.931 6 K CA -1.146 55.141 56.287 -0.000 0.000 0.793 6 K CB 2.404 34.904 32.500 0.000 0.000 1.211 6 K HN 0.425 nan 8.250 nan 0.000 0.426 7 R N 2.985 123.486 120.500 0.000 0.000 2.446 7 R HA 0.083 4.422 4.340 -0.001 0.000 0.325 7 R C 0.494 176.794 176.300 0.001 0.000 0.997 7 R CA 0.114 56.214 56.100 0.000 0.000 1.010 7 R CB -0.490 29.810 30.300 0.000 0.000 0.946 7 R HN 0.898 nan 8.270 nan 0.000 0.422 8 I N 4.569 125.139 120.570 0.001 0.000 2.315 8 I HA -0.345 3.825 4.170 -0.001 0.000 0.251 8 I C 1.677 177.795 176.117 0.001 0.000 1.125 8 I CA 1.298 62.598 61.300 0.001 0.000 1.392 8 I CB -0.250 37.750 38.000 0.001 0.000 1.065 8 I HN 0.704 nan 8.210 nan 0.000 0.424 9 I N 1.157 121.728 120.570 0.001 0.000 2.193 9 I HA -0.236 3.933 4.170 -0.001 0.000 0.240 9 I C 1.617 177.734 176.117 0.001 0.000 1.084 9 I CA 1.691 62.991 61.300 0.001 0.000 1.365 9 I CB -0.291 37.710 38.000 0.001 0.000 1.064 9 I HN 0.378 nan 8.210 nan 0.000 0.410 10 D N -1.573 118.827 120.400 0.001 0.000 2.402 10 D HA -0.031 4.609 4.640 -0.001 0.000 0.216 10 D C 0.639 176.939 176.300 0.000 0.000 1.128 10 D CA -0.222 53.778 54.000 0.000 0.000 0.833 10 D CB -0.473 40.327 40.800 0.000 0.000 0.971 10 D HN 0.035 nan 8.370 nan 0.000 0.503 11 N N 0.444 119.144 118.700 0.000 0.000 2.678 11 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 11 N C -0.788 174.722 175.510 0.000 0.000 1.119 11 N CA 1.328 54.378 53.050 0.000 0.000 0.718 11 N CB -1.602 36.885 38.487 0.000 0.000 1.060 11 N HN 0.636 nan 8.380 nan 0.000 0.552 12 T N -2.789 111.765 114.554 0.000 0.000 2.909 12 T HA 0.600 4.949 4.350 -0.001 0.000 0.289 12 T C 1.054 175.754 174.700 -0.000 0.000 1.005 12 T CA -0.347 61.753 62.100 -0.000 0.000 1.084 12 T CB 1.926 70.794 68.868 0.000 0.000 0.975 12 T HN 0.247 nan 8.240 nan 0.000 0.509 13 V N 1.213 121.127 119.914 -0.000 0.000 3.170 13 V HA 0.740 4.860 4.120 -0.001 0.000 0.309 13 V C 0.119 176.213 176.094 -0.000 0.000 1.071 13 V CA -1.060 61.240 62.300 -0.000 0.000 1.063 13 V CB 0.637 32.460 31.823 -0.001 0.000 1.123 13 V HN 1.049 nan 8.190 nan 0.000 0.464 14 I N 0.630 121.200 120.570 -0.001 0.000 2.913 14 I HA 0.582 4.751 4.170 -0.001 0.000 0.302 14 I C -1.144 174.972 176.117 -0.001 0.000 1.246 14 I CA -1.059 60.241 61.300 -0.001 0.000 1.010 14 I CB 2.490 40.490 38.000 -0.001 0.000 1.259 14 I HN 0.711 nan 8.210 nan 0.000 0.434 15 V N 3.687 123.600 119.914 -0.001 0.000 2.266 15 V HA 0.495 4.615 4.120 -0.001 0.000 0.271 15 V C -2.396 173.697 176.094 -0.002 0.000 1.032 15 V CA -1.670 60.629 62.300 -0.002 0.000 0.806 15 V CB 0.261 32.083 31.823 -0.002 0.000 1.052 15 V HN 0.530 nan 8.190 nan 0.000 0.449 16 P HA 0.221 nan 4.420 nan 0.000 0.259 16 P C -0.432 176.866 177.300 -0.004 0.000 1.211 16 P CA 0.455 63.553 63.100 -0.003 0.000 0.810 16 P CB 0.234 31.932 31.700 -0.003 0.000 0.815 17 K N 3.176 123.574 120.400 -0.004 0.000 2.443 17 K HA 0.790 5.110 4.320 -0.001 0.000 0.251 17 K C -0.819 175.778 176.600 -0.005 0.000 0.972 17 K CA -1.234 55.050 56.287 -0.005 0.000 0.833 17 K CB 1.793 34.290 32.500 -0.004 0.000 1.317 17 K HN 0.241 nan 8.250 nan 0.000 0.441 18 L N -2.493 118.726 121.223 -0.006 0.000 2.469 18 L HA 0.626 4.966 4.340 -0.001 0.000 0.256 18 L C -2.776 174.090 176.870 -0.007 0.000 1.006 18 L CA -1.946 52.890 54.840 -0.006 0.000 0.832 18 L CB -0.089 41.965 42.059 -0.008 0.000 1.421 18 L HN 0.483 nan 8.230 nan 0.000 0.410 19 P HA 0.413 nan 4.420 nan 0.000 0.266 19 P C -0.811 176.484 177.300 -0.007 0.000 1.193 19 P CA -0.002 63.095 63.100 -0.006 0.000 0.770 19 P CB 0.463 32.160 31.700 -0.005 0.000 0.836 20 A N 2.355 125.170 122.820 -0.007 0.000 2.289 20 A HA 0.269 4.589 4.320 -0.001 0.000 0.298 20 A C 0.171 177.750 177.584 -0.009 0.000 1.208 20 A CA -0.521 51.511 52.037 -0.008 0.000 0.845 20 A CB 0.035 19.031 19.000 -0.007 0.000 1.125 20 A HN 0.611 nan 8.150 nan 0.000 0.517 21 N N 2.253 120.947 118.700 -0.011 0.000 2.434 21 N HA 0.120 4.860 4.740 -0.001 0.000 0.272 21 N C 0.201 175.703 175.510 -0.012 0.000 1.040 21 N CA -0.005 53.038 53.050 -0.012 0.000 0.956 21 N CB 1.221 39.700 38.487 -0.014 0.000 1.108 21 N HN 0.860 nan 8.380 nan 0.000 0.481 22 E N 1.917 122.110 120.200 -0.012 0.000 3.268 22 E HA 0.055 4.405 4.350 -0.001 0.000 0.447 22 E C -0.872 175.719 176.600 -0.016 0.000 0.300 22 E CA -0.064 56.328 56.400 -0.012 0.000 2.603 22 E CB 0.212 29.905 29.700 -0.011 0.000 2.252 22 E HN 0.593 nan 8.360 nan 0.000 0.437 23 D N 1.322 121.711 120.400 -0.018 0.000 3.357 23 D HA -0.112 4.527 4.640 -0.001 0.000 0.238 23 D C -2.501 173.780 176.300 -0.031 0.000 1.126 23 D CA 0.106 54.091 54.000 -0.025 0.000 0.984 23 D CB -0.750 40.034 40.800 -0.026 0.000 0.925 23 D HN 0.089 nan 8.370 nan 0.000 0.414 24 P HA 0.241 nan 4.420 nan 0.000 0.275 24 P C -0.040 177.223 177.300 -0.062 0.000 1.266 24 P CA -0.872 62.209 63.100 -0.032 0.000 0.793 24 P CB 0.611 32.305 31.700 -0.011 0.000 1.074 25 V N -2.734 117.124 119.914 -0.094 0.000 2.904 25 V HA 0.461 4.580 4.120 -0.001 0.000 0.305 25 V C -0.129 175.853 176.094 -0.186 0.000 1.067 25 V CA -0.421 61.759 62.300 -0.199 0.000 1.044 25 V CB 0.781 32.388 31.823 -0.360 0.000 1.050 25 V HN 0.397 nan 8.190 nan 0.000 0.475 26 E N 1.954 122.012 120.200 -0.237 0.000 2.267 26 E HA 0.392 4.742 4.350 -0.001 0.000 0.248 26 E C -1.635 174.889 176.600 -0.127 0.000 0.899 26 E CA -0.380 55.954 56.400 -0.111 0.000 0.764 26 E CB 1.507 31.175 29.700 -0.053 0.000 1.227 26 E HN 0.763 nan 8.360 nan 0.000 0.421 27 Y N 1.896 122.218 120.300 0.036 0.000 2.326 27 Y HA 0.079 4.628 4.550 -0.000 0.000 0.333 27 Y C -1.235 174.755 175.900 0.150 0.000 1.240 27 Y CA -1.766 56.394 58.100 0.101 0.000 1.365 27 Y CB 0.168 38.695 38.460 0.112 0.000 1.289 27 Y HN 0.441 nan 8.280 nan 0.000 0.548 28 P HA -0.220 nan 4.420 nan 0.000 0.216 28 P C 1.195 178.593 177.300 0.162 0.000 1.153 28 P CA 2.325 65.541 63.100 0.194 0.000 0.848 28 P CB 0.027 31.816 31.700 0.148 0.000 0.787 29 A N -0.142 122.902 122.820 0.372 0.000 2.032 29 A HA -0.262 4.058 4.320 -0.001 0.000 0.221 29 A C 2.017 179.805 177.584 0.341 0.000 1.165 29 A CA 2.076 54.411 52.037 0.495 0.000 0.645 29 A CB -1.478 17.831 19.000 0.517 0.000 0.807 29 A HN 0.101 nan 8.150 nan 0.000 0.453 30 D N -1.456 119.103 120.400 0.266 0.000 2.092 30 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 30 D C 1.434 177.815 176.300 0.135 0.000 0.994 30 D CA 1.381 55.493 54.000 0.188 0.000 0.828 30 D CB -0.413 40.494 40.800 0.178 0.000 0.963 30 D HN 0.673 nan 8.370 nan 0.000 0.450 31 Y N -0.659 119.599 120.300 -0.069 0.000 2.665 31 Y HA -0.062 4.488 4.550 -0.000 0.000 0.320 31 Y C 0.220 175.729 175.900 -0.651 0.000 1.204 31 Y CA 0.250 58.146 58.100 -0.340 0.000 1.315 31 Y CB -0.332 37.856 38.460 -0.453 0.000 1.033 31 Y HN -0.169 nan 8.280 nan 0.000 0.509 32 F N -0.741 119.125 119.950 -0.139 0.000 2.818 32 F HA 0.352 4.879 4.527 -0.001 0.000 0.369 32 F C 1.001 176.768 175.800 -0.054 0.000 1.327 32 F CA -0.346 57.567 58.000 -0.144 0.000 1.211 32 F CB 0.588 39.580 39.000 -0.012 0.000 1.036 32 F HN -0.171 nan 8.300 nan 0.000 0.510 33 R N -0.232 120.262 120.500 -0.010 0.000 2.663 33 R HA 0.255 4.594 4.340 -0.001 0.000 0.199 33 R C 1.568 177.840 176.300 -0.048 0.000 0.870 33 R CA 0.582 56.691 56.100 0.015 0.000 1.040 33 R CB 0.330 30.661 30.300 0.051 0.000 1.524 33 R HN 0.019 nan 8.270 nan 0.000 0.643 34 K N -0.991 119.341 120.400 -0.114 0.000 2.308 34 K HA 0.263 4.583 4.320 -0.001 0.000 0.197 34 K C 0.201 176.680 176.600 -0.202 0.000 1.049 34 K CA 0.415 56.633 56.287 -0.115 0.000 0.991 34 K CB 0.950 33.414 32.500 -0.060 0.000 0.836 34 K HN -0.031 nan 8.250 nan 0.000 0.500 35 S N -0.181 115.281 115.700 -0.396 0.000 2.588 35 S HA 0.338 4.807 4.470 -0.001 0.000 0.275 35 S C -0.876 173.455 174.600 -0.448 0.000 1.130 35 S CA -0.820 57.110 58.200 -0.451 0.000 0.855 35 S CB 1.284 64.104 63.200 -0.634 0.000 1.116 35 S HN -0.060 nan 8.310 nan 0.000 0.472 36 K N 1.871 122.114 120.400 -0.261 0.000 2.564 36 K HA 0.265 4.585 4.320 -0.001 0.000 0.205 36 K C -0.436 176.117 176.600 -0.079 0.000 1.053 36 K CA -0.003 56.234 56.287 -0.084 0.000 1.072 36 K CB 0.419 32.918 32.500 -0.001 0.000 0.822 36 K HN 0.832 nan 8.250 nan 0.000 0.497 37 E N -0.167 119.897 120.200 -0.226 0.000 2.413 37 E HA 0.466 4.816 4.350 -0.001 0.000 0.277 37 E C -0.954 175.516 176.600 -0.216 0.000 0.958 37 E CA -0.894 55.410 56.400 -0.159 0.000 0.779 37 E CB 1.667 31.305 29.700 -0.103 0.000 1.278 37 E HN -0.093 nan 8.360 nan 0.000 0.456 38 I N 1.777 122.242 120.570 -0.174 0.000 2.428 38 I HA 0.270 4.440 4.170 -0.001 0.000 0.279 38 I C -2.370 173.685 176.117 -0.104 0.000 1.040 38 I CA -2.346 58.852 61.300 -0.170 0.000 1.171 38 I CB 1.571 39.321 38.000 -0.417 0.000 1.312 38 I HN 0.264 nan 8.210 nan 0.000 0.470 39 P HA 0.031 nan 4.420 nan 0.000 0.269 39 P C -0.608 176.781 177.300 0.147 0.000 1.263 39 P CA -0.253 62.907 63.100 0.099 0.000 0.813 39 P CB 0.362 32.181 31.700 0.198 0.000 0.868 40 L N 5.661 126.947 121.223 0.104 0.000 2.288 40 L HA 0.298 4.638 4.340 -0.001 0.000 0.283 40 L C -0.719 176.223 176.870 0.121 0.000 1.072 40 L CA -0.627 54.276 54.840 0.105 0.000 0.862 40 L CB -0.679 41.416 42.059 0.058 0.000 1.245 40 L HN 0.247 nan 8.230 nan 0.000 0.432 41 Y N 5.696 125.950 120.300 -0.078 0.000 3.028 41 Y HA 0.206 4.755 4.550 -0.001 0.000 0.381 41 Y C 0.586 176.420 175.900 -0.111 0.000 1.139 41 Y CA -0.864 57.178 58.100 -0.097 0.000 2.013 41 Y CB -1.114 37.298 38.460 -0.080 0.000 2.146 41 Y HN 0.543 nan 8.280 nan 0.000 0.412 42 I N -1.862 118.667 120.570 -0.068 0.000 2.517 42 I HA 0.127 4.296 4.170 -0.001 0.000 0.285 42 I C 1.370 177.378 176.117 -0.181 0.000 1.106 42 I CA -0.406 60.812 61.300 -0.136 0.000 1.402 42 I CB 0.452 38.296 38.000 -0.260 0.000 1.399 42 I HN 0.239 nan 8.210 nan 0.000 0.535 43 N N 5.413 124.043 118.700 -0.117 0.000 1.784 43 N HA -0.272 4.467 4.740 -0.001 0.000 0.147 43 N C 0.422 175.843 175.510 -0.149 0.000 0.756 43 N CA 2.855 55.842 53.050 -0.105 0.000 0.849 43 N CB -0.182 38.270 38.487 -0.059 0.000 0.879 43 N HN 1.063 nan 8.380 nan 0.000 1.133 44 T N -6.384 108.091 114.554 -0.131 0.000 2.677 44 T HA 0.302 4.652 4.350 -0.001 0.000 0.305 44 T C -1.140 173.506 174.700 -0.091 0.000 1.569 44 T CA -0.481 61.538 62.100 -0.135 0.000 0.984 44 T CB 0.594 69.404 68.868 -0.097 0.000 1.629 44 T HN 0.229 nan 8.240 nan 0.000 0.494 45 T N 2.505 117.015 114.554 -0.073 0.000 2.978 45 T HA 0.372 4.722 4.350 -0.001 0.000 0.278 45 T C -0.164 174.531 174.700 -0.009 0.000 0.945 45 T CA -0.302 61.782 62.100 -0.027 0.000 1.070 45 T CB -0.354 68.502 68.868 -0.020 0.000 0.948 45 T HN 0.579 nan 8.240 nan 0.000 0.617 46 K N 3.939 124.347 120.400 0.014 0.000 2.559 46 K HA 0.361 4.680 4.320 -0.001 0.000 0.249 46 K C 0.058 176.706 176.600 0.079 0.000 0.958 46 K CA -0.194 56.118 56.287 0.040 0.000 0.901 46 K CB 1.074 33.598 32.500 0.040 0.000 1.124 46 K HN 0.897 nan 8.250 nan 0.000 0.437 47 S N 2.380 118.118 115.700 0.064 0.000 3.722 47 S HA -0.213 4.256 4.470 -0.001 0.000 0.687 47 S C 0.187 174.806 174.600 0.032 0.000 1.930 47 S CA 0.116 58.347 58.200 0.053 0.000 2.028 47 S CB -0.478 62.768 63.200 0.077 0.000 0.336 47 S HN 0.477 nan 8.310 nan 0.000 1.368 48 L N 0.337 121.565 121.223 0.008 0.000 2.664 48 L HA 0.267 4.606 4.340 -0.001 0.000 0.198 48 L C 2.660 179.525 176.870 -0.008 0.000 1.057 48 L CA 1.398 56.234 54.840 -0.007 0.000 0.871 48 L CB -1.731 40.316 42.059 -0.020 0.000 1.364 48 L HN 1.177 nan 8.230 nan 0.000 0.483 49 S N -2.063 113.625 115.700 -0.020 0.000 2.497 49 S HA -0.004 4.466 4.470 -0.001 0.000 0.218 49 S C 1.353 175.912 174.600 -0.067 0.000 1.023 49 S CA 0.269 58.456 58.200 -0.022 0.000 0.913 49 S CB 0.193 63.376 63.200 -0.028 0.000 0.800 49 S HN 0.193 nan 8.310 nan 0.000 0.505 50 D N 1.794 122.122 120.400 -0.120 0.000 2.312 50 D HA 0.097 4.736 4.640 -0.001 0.000 0.211 50 D C 1.615 177.608 176.300 -0.512 0.000 0.964 50 D CA 0.460 54.280 54.000 -0.299 0.000 0.877 50 D CB -0.313 40.324 40.800 -0.271 0.000 0.924 50 D HN 0.406 nan 8.370 nan 0.000 0.515 51 L N -0.177 120.954 121.223 -0.153 0.000 2.093 51 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 51 L C 2.607 179.522 176.870 0.075 0.000 1.085 51 L CA 0.734 55.623 54.840 0.083 0.000 0.755 51 L CB -0.229 41.974 42.059 0.241 0.000 0.904 51 L HN -0.077 nan 8.230 nan 0.000 0.435 52 R N -0.081 120.460 120.500 0.068 0.000 2.241 52 R HA -0.131 4.209 4.340 -0.001 0.000 0.224 52 R C 2.010 178.273 176.300 -0.062 0.000 1.101 52 R CA 1.100 57.204 56.100 0.007 0.000 0.995 52 R CB -0.191 30.143 30.300 0.058 0.000 0.870 52 R HN 0.437 nan 8.270 nan 0.000 0.463 53 G N -1.300 107.434 108.800 -0.110 0.000 2.545 53 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.212 53 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.212 53 G C 0.674 175.583 174.900 0.016 0.000 1.144 53 G CA -0.114 44.944 45.100 -0.069 0.000 0.813 53 G HN 0.247 nan 8.290 nan 0.000 0.531 54 Y N 0.547 120.863 120.300 0.025 0.000 2.497 54 Y HA 0.093 4.642 4.550 -0.001 0.000 0.292 54 Y C 2.506 178.398 175.900 -0.015 0.000 1.137 54 Y CA -0.224 57.879 58.100 0.005 0.000 1.285 54 Y CB -0.111 38.352 38.460 0.006 0.000 0.991 54 Y HN 0.090 nan 8.280 nan 0.000 0.556 55 V N -2.373 117.598 119.914 0.095 0.000 2.908 55 V HA -0.147 3.973 4.120 -0.001 0.000 0.240 55 V C 1.857 177.971 176.094 0.033 0.000 1.117 55 V CA 0.460 62.762 62.300 0.003 0.000 1.133 55 V CB -0.774 30.931 31.823 -0.197 0.000 0.857 55 V HN 0.262 nan 8.190 nan 0.000 0.478 56 Y N 1.418 121.665 120.300 -0.089 0.000 2.070 56 Y HA -0.172 4.378 4.550 -0.000 0.000 0.280 56 Y C 1.736 177.642 175.900 0.010 0.000 1.148 56 Y CA 1.511 59.582 58.100 -0.048 0.000 1.125 56 Y CB 0.128 38.563 38.460 -0.043 0.000 0.975 56 Y HN 0.222 nan 8.280 nan 0.000 0.492 57 Q N -0.021 119.782 119.800 0.005 0.000 2.394 57 Q HA 0.237 4.577 4.340 -0.001 0.000 0.248 57 Q C 1.079 177.081 176.000 0.002 0.000 0.992 57 Q CA 0.946 56.723 55.803 -0.043 0.000 0.888 57 Q CB 0.997 29.768 28.738 0.054 0.000 1.257 57 Q HN 0.762 nan 8.270 nan 0.000 0.462 58 G N 1.010 109.809 108.800 -0.002 0.000 2.729 58 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.216 58 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.216 58 G C 0.749 175.687 174.900 0.063 0.000 1.252 58 G CA 0.308 45.429 45.100 0.035 0.000 0.751 58 G HN 0.545 nan 8.290 nan 0.000 0.527 59 L N 1.198 122.461 121.223 0.066 0.000 2.042 59 L HA 0.082 4.421 4.340 -0.001 0.000 0.210 59 L C 2.748 179.643 176.870 0.042 0.000 1.076 59 L CA 2.424 57.331 54.840 0.111 0.000 0.749 59 L CB -0.268 41.849 42.059 0.097 0.000 0.893 59 L HN 0.412 nan 8.230 nan 0.000 0.432 60 K N -1.242 119.120 120.400 -0.063 0.000 2.486 60 K HA 0.021 4.340 4.320 -0.001 0.000 0.194 60 K C 1.749 178.335 176.600 -0.024 0.000 1.033 60 K CA 0.856 57.099 56.287 -0.074 0.000 1.004 60 K CB 0.175 32.564 32.500 -0.185 0.000 0.798 60 K HN 0.276 nan 8.250 nan 0.000 0.495 61 S N -0.511 115.189 115.700 -0.001 0.000 2.483 61 S HA 0.125 4.594 4.470 -0.001 0.000 0.221 61 S C 1.543 176.161 174.600 0.030 0.000 1.030 61 S CA 0.498 58.705 58.200 0.012 0.000 0.925 61 S CB 0.701 63.909 63.200 0.013 0.000 0.795 61 S HN 0.563 nan 8.310 nan 0.000 0.511 62 G N 3.150 111.983 108.800 0.054 0.000 2.498 62 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.229 62 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.229 62 G C 0.499 175.445 174.900 0.078 0.000 1.156 62 G CA 0.285 45.424 45.100 0.065 0.000 0.680 62 G HN 0.639 nan 8.290 nan 0.000 0.512 63 N N 1.487 120.220 118.700 0.055 0.000 2.542 63 N HA 0.231 4.971 4.740 -0.001 0.000 0.234 63 N C 0.708 176.249 175.510 0.052 0.000 1.257 63 N CA 0.559 53.637 53.050 0.047 0.000 0.883 63 N CB 0.941 39.441 38.487 0.021 0.000 1.197 63 N HN 0.560 nan 8.380 nan 0.000 0.488 64 V N 1.368 121.344 119.914 0.104 0.000 3.237 64 V HA 0.008 4.128 4.120 -0.001 0.000 0.305 64 V C 1.142 177.277 176.094 0.067 0.000 1.096 64 V CA -0.302 62.067 62.300 0.115 0.000 1.130 64 V CB 1.226 33.199 31.823 0.250 0.000 1.048 64 V HN 0.650 nan 8.190 nan 0.000 0.484 65 S N 4.532 120.230 115.700 -0.004 0.000 2.634 65 S HA 0.256 4.725 4.470 -0.001 0.000 0.254 65 S C 0.623 175.211 174.600 -0.020 0.000 1.299 65 S CA 0.723 58.905 58.200 -0.030 0.000 0.974 65 S CB 0.988 64.134 63.200 -0.089 0.000 1.001 65 S HN 0.885 nan 8.310 nan 0.000 0.584 66 I N -2.222 118.413 120.570 0.107 0.000 3.888 66 I HA 0.293 4.462 4.170 -0.001 0.000 0.268 66 I C -0.435 175.371 176.117 -0.518 0.000 1.118 66 I CA -0.066 61.002 61.300 -0.388 0.000 1.352 66 I CB 0.621 38.523 38.000 -0.162 0.000 1.742 66 I HN 0.536 nan 8.210 nan 0.000 0.415 67 I N 1.672 121.863 120.570 -0.631 0.000 3.478 67 I HA 0.278 4.448 4.170 -0.001 0.000 0.347 67 I C 0.062 175.685 176.117 -0.823 0.000 1.443 67 I CA 0.281 61.199 61.300 -0.637 0.000 1.097 67 I CB -1.447 36.273 38.000 -0.466 0.000 1.598 67 I HN 0.422 nan 8.210 nan 0.000 0.474 68 H N -0.555 118.399 119.070 -0.193 0.000 3.899 68 H HA 0.089 4.645 4.556 -0.001 0.000 0.260 68 H C 1.788 177.053 175.328 -0.105 0.000 1.122 68 H CA 0.256 56.226 56.048 -0.128 0.000 1.165 68 H CB 0.277 29.957 29.762 -0.136 0.000 1.503 68 H HN 0.134 nan 8.280 nan 0.000 0.671 69 V N -0.876 118.968 119.914 -0.116 0.000 3.129 69 V HA -0.018 4.102 4.120 -0.001 0.000 0.259 69 V C 1.253 177.330 176.094 -0.028 0.000 1.116 69 V CA 1.208 63.437 62.300 -0.119 0.000 1.127 69 V CB -0.157 31.450 31.823 -0.359 0.000 0.742 69 V HN 0.192 nan 8.190 nan 0.000 0.474 70 N N 1.806 120.457 118.700 -0.082 0.000 2.270 70 N HA -0.074 4.666 4.740 -0.001 0.000 0.181 70 N C 1.955 177.497 175.510 0.053 0.000 1.016 70 N CA 1.712 54.772 53.050 0.017 0.000 0.870 70 N CB -0.567 37.914 38.487 -0.010 0.000 0.979 70 N HN 0.565 nan 8.380 nan 0.000 0.431 71 S N 0.103 115.824 115.700 0.035 0.000 2.399 71 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 71 S C 1.733 176.386 174.600 0.089 0.000 1.022 71 S CA 0.564 58.788 58.200 0.041 0.000 0.983 71 S CB -0.474 62.756 63.200 0.049 0.000 0.803 71 S HN 0.512 nan 8.310 nan 0.000 0.480 72 Y N 2.017 122.328 120.300 0.017 0.000 2.352 72 Y HA 0.076 4.626 4.550 -0.000 0.000 0.292 72 Y C 1.650 177.557 175.900 0.012 0.000 1.136 72 Y CA 0.948 59.058 58.100 0.016 0.000 1.227 72 Y CB -0.280 38.187 38.460 0.011 0.000 0.991 72 Y HN 0.125 nan 8.280 nan 0.000 0.545 73 L N -0.820 120.431 121.223 0.046 0.000 2.478 73 L HA -0.143 4.196 4.340 -0.001 0.000 0.223 73 L C 1.687 178.550 176.870 -0.011 0.000 1.140 73 L CA 0.803 55.665 54.840 0.036 0.000 0.842 73 L CB -0.442 41.745 42.059 0.215 0.000 0.953 73 L HN 0.311 nan 8.230 nan 0.000 0.452 74 Y N -0.143 119.978 120.300 -0.299 0.000 2.517 74 Y HA 0.051 4.601 4.550 -0.001 0.000 0.281 74 Y C 2.068 177.715 175.900 -0.422 0.000 1.125 74 Y CA 0.718 58.460 58.100 -0.596 0.000 1.283 74 Y CB 0.210 38.322 38.460 -0.579 0.000 1.042 74 Y HN 0.053 nan 8.280 nan 0.000 0.547 75 G N 0.029 108.620 108.800 -0.349 0.000 2.551 75 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.214 75 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.214 75 G C 1.135 175.797 174.900 -0.396 0.000 1.250 75 G CA 0.357 45.234 45.100 -0.373 0.000 0.825 75 G HN 0.360 nan 8.290 nan 0.000 0.549 76 A N -0.670 121.823 122.820 -0.545 0.000 2.543 76 A HA 0.585 4.905 4.320 -0.001 0.000 0.258 76 A C 0.869 178.320 177.584 -0.222 0.000 1.391 76 A CA 0.203 52.019 52.037 -0.367 0.000 1.066 76 A CB -0.220 18.527 19.000 -0.422 0.000 0.972 76 A HN 0.393 nan 8.150 nan 0.000 0.560 77 L N -2.002 119.117 121.223 -0.173 0.000 4.462 77 L HA 0.269 4.609 4.340 -0.001 0.000 0.441 77 L C 0.355 177.270 176.870 0.076 0.000 1.051 77 L CA 0.218 55.032 54.840 -0.043 0.000 1.640 77 L CB 0.342 42.405 42.059 0.006 0.000 1.727 77 L HN 0.144 nan 8.230 nan 0.000 0.627 78 K N 1.743 122.082 120.400 -0.102 0.000 2.021 78 K HA 0.127 4.446 4.320 -0.001 0.000 0.238 78 K C -0.752 175.786 176.600 -0.103 0.000 1.149 78 K CA 0.394 56.574 56.287 -0.178 0.000 1.105 78 K CB -0.652 31.503 32.500 -0.575 0.000 1.246 78 K HN 0.013 nan 8.250 nan 0.000 0.307 79 D N 4.341 124.698 120.400 -0.073 0.000 2.540 79 D HA 0.056 4.696 4.640 -0.001 0.000 0.251 79 D C 0.803 177.053 176.300 -0.082 0.000 1.159 79 D CA -0.135 53.829 54.000 -0.061 0.000 0.974 79 D CB 0.244 41.027 40.800 -0.028 0.000 0.996 79 D HN 0.528 nan 8.370 nan 0.000 0.512 80 I N 1.387 121.928 120.570 -0.047 0.000 3.233 80 I HA -0.175 3.995 4.170 -0.001 0.000 0.287 80 I C 0.793 176.920 176.117 0.017 0.000 1.329 80 I CA 0.386 61.673 61.300 -0.023 0.000 1.385 80 I CB -0.145 37.846 38.000 -0.014 0.000 1.053 80 I HN 0.115 nan 8.210 nan 0.000 0.525 81 R N 0.801 121.329 120.500 0.046 0.000 2.582 81 R HA 0.531 4.871 4.340 -0.001 0.000 0.271 81 R C -0.040 176.291 176.300 0.051 0.000 1.078 81 R CA 0.167 56.327 56.100 0.100 0.000 1.127 81 R CB 0.550 30.995 30.300 0.241 0.000 1.038 81 R HN 0.143 nan 8.270 nan 0.000 0.500 82 G N 2.175 110.914 108.800 -0.100 0.000 2.246 82 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.196 82 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.196 82 G C -0.918 173.841 174.900 -0.235 0.000 2.264 82 G CA -0.942 43.783 45.100 -0.625 0.000 1.089 82 G HN 0.382 nan 8.290 nan 0.000 0.599 83 K N 1.827 122.177 120.400 -0.083 0.000 2.054 83 K HA 0.123 4.442 4.320 -0.001 0.000 0.242 83 K C 0.427 177.234 176.600 0.345 0.000 1.157 83 K CA -0.364 56.003 56.287 0.133 0.000 1.079 83 K CB 1.025 33.580 32.500 0.092 0.000 1.331 83 K HN 0.425 nan 8.250 nan 0.000 0.317 84 L N 3.589 125.025 121.223 0.355 0.000 2.342 84 L HA 0.024 4.363 4.340 -0.001 0.000 0.285 84 L C 0.854 177.829 176.870 0.175 0.000 1.095 84 L CA 0.215 55.272 54.840 0.362 0.000 0.843 84 L CB 0.396 42.697 42.059 0.402 0.000 1.201 84 L HN 0.462 nan 8.230 nan 0.000 0.445 85 D N 1.841 122.301 120.400 0.100 0.000 2.338 85 D HA 0.023 4.663 4.640 -0.001 0.000 0.208 85 D C 0.264 176.577 176.300 0.022 0.000 0.997 85 D CA 0.489 54.519 54.000 0.050 0.000 0.880 85 D CB 0.234 41.050 40.800 0.026 0.000 0.980 85 D HN 0.347 nan 8.370 nan 0.000 0.509 86 K N -0.129 120.265 120.400 -0.009 0.000 2.177 86 K HA 0.341 4.661 4.320 -0.001 0.000 0.238 86 K C -1.093 175.527 176.600 0.033 0.000 1.015 86 K CA -0.792 55.484 56.287 -0.019 0.000 0.922 86 K CB 0.847 33.295 32.500 -0.086 0.000 1.127 86 K HN -0.099 nan 8.250 nan 0.000 0.469 87 D N 1.036 121.462 120.400 0.043 0.000 2.380 87 D HA 0.031 4.671 4.640 -0.001 0.000 0.230 87 D C -0.986 175.404 176.300 0.150 0.000 1.154 87 D CA -0.216 53.842 54.000 0.097 0.000 0.859 87 D CB 0.306 41.149 40.800 0.072 0.000 1.045 87 D HN 0.218 nan 8.370 nan 0.000 0.495 88 W N 3.552 124.851 121.300 -0.002 0.000 2.659 88 W HA 0.268 4.927 4.660 -0.001 0.000 0.342 88 W C -0.284 176.225 176.519 -0.017 0.000 1.287 88 W CA -0.501 56.831 57.345 -0.021 0.000 1.460 88 W CB 0.072 29.530 29.460 -0.003 0.000 1.503 88 W HN 0.119 nan 8.180 nan 0.000 0.483 89 S N 4.066 119.943 115.700 0.295 0.000 2.532 89 S HA 0.563 5.033 4.470 -0.001 0.000 0.299 89 S C -0.026 174.630 174.600 0.093 0.000 1.105 89 S CA -0.355 57.924 58.200 0.131 0.000 1.018 89 S CB 1.830 65.075 63.200 0.075 0.000 1.021 89 S HN 0.415 nan 8.310 nan 0.000 0.483 90 S N 2.887 118.594 115.700 0.013 0.000 4.089 90 S HA 0.504 4.974 4.470 -0.001 0.000 0.191 90 S C -0.318 174.244 174.600 -0.063 0.000 0.964 90 S CA -0.404 57.776 58.200 -0.034 0.000 1.612 90 S CB -0.417 62.670 63.200 -0.188 0.000 0.736 90 S HN 0.635 nan 8.310 nan 0.000 0.773 91 F N 2.371 122.211 119.950 -0.183 0.000 2.668 91 F HA 0.335 4.862 4.527 -0.001 0.000 0.365 91 F C 1.614 177.301 175.800 -0.189 0.000 1.165 91 F CA 0.575 58.398 58.000 -0.295 0.000 1.344 91 F CB -0.442 38.062 39.000 -0.826 0.000 1.658 91 F HN 0.734 nan 8.300 nan 0.000 0.620 92 G N 0.906 109.699 108.800 -0.011 0.000 2.168 92 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.263 92 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.263 92 G C 0.158 175.088 174.900 0.049 0.000 0.977 92 G CA -0.156 44.959 45.100 0.025 0.000 0.659 92 G HN 0.279 nan 8.290 nan 0.000 0.533 93 I N 1.432 122.036 120.570 0.057 0.000 2.330 93 I HA 0.213 4.382 4.170 -0.001 0.000 0.286 93 I C 0.278 176.431 176.117 0.061 0.000 1.025 93 I CA -0.990 60.360 61.300 0.084 0.000 1.197 93 I CB 0.451 38.541 38.000 0.150 0.000 1.358 93 I HN 0.091 nan 8.210 nan 0.000 0.467 94 N N 6.655 125.386 118.700 0.051 0.000 2.399 94 N HA 0.156 4.895 4.740 -0.001 0.000 0.259 94 N C 0.910 176.445 175.510 0.042 0.000 1.160 94 N CA -0.361 52.718 53.050 0.049 0.000 0.946 94 N CB 1.532 40.048 38.487 0.047 0.000 1.156 94 N HN 0.444 nan 8.380 nan 0.000 0.489 95 I N 0.399 120.986 120.570 0.029 0.000 2.867 95 I HA 0.127 4.296 4.170 -0.001 0.000 0.265 95 I C 1.390 177.547 176.117 0.068 0.000 1.162 95 I CA 0.635 61.930 61.300 -0.008 0.000 1.471 95 I CB -0.755 37.128 38.000 -0.195 0.000 1.123 95 I HN 0.323 nan 8.210 nan 0.000 0.440 96 G N 1.601 110.482 108.800 0.136 0.000 2.591 96 G HA2 0.567 4.527 3.960 -0.001 0.000 0.306 96 G HA3 0.567 4.527 3.960 -0.001 0.000 0.306 96 G C -0.825 174.156 174.900 0.135 0.000 1.334 96 G CA -0.479 44.727 45.100 0.177 0.000 0.981 96 G HN -0.013 nan 8.290 nan 0.000 0.491 97 K N 1.235 121.704 120.400 0.114 0.000 2.118 97 K HA 0.641 4.961 4.320 -0.001 0.000 0.254 97 K C 1.314 177.964 176.600 0.083 0.000 0.961 97 K CA -0.011 56.327 56.287 0.085 0.000 0.876 97 K CB 2.142 34.682 32.500 0.068 0.000 1.077 97 K HN 0.567 nan 8.250 nan 0.000 0.440 98 A N 1.997 124.855 122.820 0.063 0.000 2.262 98 A HA -0.282 4.038 4.320 -0.001 0.000 0.280 98 A C 1.274 178.895 177.584 0.061 0.000 3.215 98 A CA 2.482 54.551 52.037 0.053 0.000 1.023 98 A CB -1.630 17.394 19.000 0.041 0.000 0.585 98 A HN 0.890 nan 8.150 nan 0.000 0.462 99 G N -1.107 107.730 108.800 0.062 0.000 4.975 99 G HA2 0.467 4.426 3.960 -0.001 0.000 0.312 99 G HA3 0.467 4.426 3.960 -0.001 0.000 0.312 99 G C -0.563 174.386 174.900 0.082 0.000 1.425 99 G CA 0.675 45.816 45.100 0.068 0.000 1.076 99 G HN 0.538 nan 8.290 nan 0.000 0.586 100 D N 0.388 120.850 120.400 0.105 0.000 2.447 100 D HA 0.575 5.214 4.640 -0.001 0.000 0.265 100 D C 0.100 176.476 176.300 0.127 0.000 1.250 100 D CA 0.197 54.262 54.000 0.109 0.000 1.046 100 D CB 1.108 41.980 40.800 0.120 0.000 1.095 100 D HN 0.019 nan 8.370 nan 0.000 0.555 101 T N 0.863 115.486 114.554 0.114 0.000 2.930 101 T HA 0.506 4.856 4.350 -0.001 0.000 0.313 101 T C -0.430 174.340 174.700 0.118 0.000 1.019 101 T CA -0.525 61.642 62.100 0.111 0.000 1.004 101 T CB 0.007 68.918 68.868 0.071 0.000 0.987 101 T HN 0.350 nan 8.240 nan 0.000 0.456 102 I N -0.084 120.589 120.570 0.171 0.000 2.646 102 I HA 0.979 5.149 4.170 -0.001 0.000 0.299 102 I C 0.345 176.552 176.117 0.151 0.000 1.036 102 I CA -0.989 60.407 61.300 0.160 0.000 1.074 102 I CB 1.838 39.956 38.000 0.198 0.000 1.258 102 I HN 0.584 nan 8.210 nan 0.000 0.430 103 G N 2.973 111.789 108.800 0.027 0.000 2.511 103 G HA2 0.391 4.350 3.960 -0.001 0.000 0.316 103 G HA3 0.391 4.350 3.960 -0.001 0.000 0.316 103 G C 0.478 175.099 174.900 -0.465 0.000 1.210 103 G CA -0.735 44.273 45.100 -0.155 0.000 0.969 103 G HN 0.981 nan 8.290 nan 0.000 0.492 104 I N -1.377 118.527 120.570 -1.109 0.000 2.208 104 I HA -0.056 4.114 4.170 -0.001 0.000 0.245 104 I C 1.267 176.889 176.117 -0.825 0.000 1.097 104 I CA 1.227 61.567 61.300 -1.601 0.000 1.363 104 I CB -0.028 36.904 38.000 -1.780 0.000 1.051 104 I HN 0.340 nan 8.210 nan 0.000 0.413 105 F N 1.255 120.998 119.950 -0.345 0.000 2.696 105 F HA 0.106 4.633 4.527 -0.001 0.000 0.296 105 F C 1.096 176.835 175.800 -0.102 0.000 1.181 105 F CA -0.003 57.908 58.000 -0.148 0.000 1.411 105 F CB -0.265 38.727 39.000 -0.014 0.000 1.014 105 F HN 0.083 nan 8.300 nan 0.000 0.512 106 D N 0.901 121.279 120.400 -0.038 0.000 2.336 106 D HA 0.132 4.771 4.640 -0.001 0.000 0.228 106 D C 0.204 176.472 176.300 -0.054 0.000 1.120 106 D CA 0.425 54.410 54.000 -0.025 0.000 0.839 106 D CB 0.289 41.071 40.800 -0.029 0.000 0.932 106 D HN 0.290 nan 8.370 nan 0.000 0.509 107 L N 1.505 122.689 121.223 -0.064 0.000 2.360 107 L HA 0.210 4.550 4.340 -0.001 0.000 0.265 107 L C 0.424 177.237 176.870 -0.096 0.000 1.066 107 L CA -0.730 54.058 54.840 -0.086 0.000 0.929 107 L CB 1.035 43.026 42.059 -0.113 0.000 1.306 107 L HN -0.270 nan 8.230 nan 0.000 0.434 108 V N 0.610 120.483 119.914 -0.067 0.000 3.043 108 V HA -0.208 3.911 4.120 -0.001 0.000 0.227 108 V C 0.739 176.812 176.094 -0.034 0.000 1.933 108 V CA 0.620 62.893 62.300 -0.045 0.000 1.708 108 V CB -0.060 31.728 31.823 -0.058 0.000 0.979 108 V HN 0.912 nan 8.190 nan 0.000 0.534 109 S N 3.078 118.747 115.700 -0.051 0.000 2.614 109 S HA 0.619 5.088 4.470 -0.001 0.000 0.259 109 S C -0.897 173.596 174.600 -0.178 0.000 1.118 109 S CA -0.834 57.306 58.200 -0.100 0.000 1.065 109 S CB 0.354 63.488 63.200 -0.111 0.000 1.121 109 S HN 0.667 nan 8.310 nan 0.000 0.458 110 L N 2.784 123.881 121.223 -0.209 0.000 2.902 110 L HA 0.737 5.077 4.340 -0.001 0.000 0.229 110 L C 0.041 176.655 176.870 -0.428 0.000 1.324 110 L CA -1.304 53.353 54.840 -0.305 0.000 1.230 110 L CB 0.446 42.317 42.059 -0.313 0.000 2.134 110 L HN 0.389 nan 8.230 nan 0.000 0.567 111 K N 0.410 120.495 120.400 -0.525 0.000 2.324 111 K HA 0.624 4.944 4.320 -0.001 0.000 0.253 111 K C -0.630 175.641 176.600 -0.548 0.000 0.932 111 K CA -0.476 55.541 56.287 -0.450 0.000 0.799 111 K CB 2.069 34.394 32.500 -0.292 0.000 1.154 111 K HN 0.601 nan 8.250 nan 0.000 0.425 112 A N 2.083 124.705 122.820 -0.331 0.000 2.251 112 A HA 0.618 4.938 4.320 -0.001 0.000 0.278 112 A C -0.506 177.025 177.584 -0.088 0.000 1.206 112 A CA -0.306 51.647 52.037 -0.141 0.000 0.822 112 A CB 0.016 18.994 19.000 -0.035 0.000 1.187 112 A HN 0.508 nan 8.150 nan 0.000 0.504 113 L N -1.694 119.523 121.223 -0.011 0.000 2.563 113 L HA 0.811 5.151 4.340 -0.001 0.000 0.259 113 L C -0.820 176.047 176.870 -0.004 0.000 1.034 113 L CA -0.092 54.740 54.840 -0.014 0.000 0.899 113 L CB 0.459 42.517 42.059 -0.000 0.000 1.159 113 L HN 0.774 nan 8.230 nan 0.000 0.456 114 D N 1.349 121.741 120.400 -0.013 0.000 4.823 114 D HA 0.703 5.343 4.640 -0.001 0.000 0.357 114 D C -1.115 175.178 176.300 -0.011 0.000 1.752 114 D CA 0.308 54.305 54.000 -0.006 0.000 1.000 114 D CB 0.695 41.499 40.800 0.007 0.000 1.515 114 D HN 0.800 nan 8.370 nan 0.000 0.670 115 G N 0.678 109.475 108.800 -0.006 0.000 2.289 115 G HA2 0.493 4.453 3.960 -0.001 0.000 0.315 115 G HA3 0.493 4.453 3.960 -0.001 0.000 0.315 115 G C -0.657 174.224 174.900 -0.031 0.000 1.587 115 G CA -0.126 44.962 45.100 -0.019 0.000 0.949 115 G HN 0.814 nan 8.290 nan 0.000 0.626 116 V N 0.647 120.527 119.914 -0.057 0.000 3.385 116 V HA 0.857 4.977 4.120 -0.001 0.000 0.301 116 V C -0.035 175.958 176.094 -0.168 0.000 1.082 116 V CA -0.862 61.362 62.300 -0.125 0.000 1.085 116 V CB 1.691 33.396 31.823 -0.196 0.000 1.152 116 V HN 1.136 nan 8.190 nan 0.000 0.465 117 L N 3.177 124.269 121.223 -0.219 0.000 2.514 117 L HA 0.673 5.013 4.340 -0.001 0.000 0.257 117 L C -2.430 174.315 176.870 -0.208 0.000 1.101 117 L CA -1.057 53.675 54.840 -0.180 0.000 0.911 117 L CB 1.015 43.007 42.059 -0.112 0.000 1.162 117 L HN 0.802 nan 8.230 nan 0.000 0.477 118 P HA 0.388 nan 4.420 nan 0.000 0.239 118 P C 0.073 177.341 177.300 -0.054 0.000 1.880 118 P CA -0.251 62.736 63.100 -0.188 0.000 1.088 118 P CB 0.601 32.082 31.700 -0.365 0.000 1.721 119 D N 0.836 121.209 120.400 -0.044 0.000 3.608 119 D HA -0.170 4.470 4.640 -0.001 0.000 0.152 119 D C 0.199 176.518 176.300 0.031 0.000 0.971 119 D CA 2.591 56.592 54.000 0.000 0.000 1.072 119 D CB -1.367 39.444 40.800 0.020 0.000 0.507 119 D HN 0.462 nan 8.370 nan 0.000 0.520 120 G N -2.165 106.687 108.800 0.086 0.000 2.715 120 G HA2 0.597 4.556 3.960 -0.001 0.000 0.297 120 G HA3 0.597 4.556 3.960 -0.001 0.000 0.297 120 G C -0.653 174.315 174.900 0.113 0.000 1.386 120 G CA 0.239 45.408 45.100 0.116 0.000 1.157 120 G HN 1.316 nan 8.290 nan 0.000 0.585 121 V N 1.020 121.010 119.914 0.127 0.000 6.104 121 V HA -0.269 3.851 4.120 -0.001 0.000 0.260 121 V C 1.820 177.939 176.094 0.042 0.000 0.610 121 V CA 1.295 63.623 62.300 0.048 0.000 0.645 121 V CB -2.230 29.609 31.823 0.027 0.000 0.494 121 V HN 0.895 nan 8.190 nan 0.000 0.545 122 S N -0.360 115.369 115.700 0.048 0.000 2.383 122 S HA -0.056 4.413 4.470 -0.001 0.000 0.227 122 S C 0.892 175.505 174.600 0.022 0.000 1.026 122 S CA 1.620 59.861 58.200 0.069 0.000 0.981 122 S CB 0.120 63.414 63.200 0.158 0.000 0.818 122 S HN 0.912 nan 8.310 nan 0.000 0.472 123 D N -2.605 117.772 120.400 -0.038 0.000 2.758 123 D HA 0.713 5.353 4.640 -0.001 0.000 0.279 123 D C 0.095 176.374 176.300 -0.036 0.000 1.111 123 D CA 0.094 54.083 54.000 -0.017 0.000 1.109 123 D CB 1.979 42.770 40.800 -0.014 0.000 1.428 123 D HN 0.097 nan 8.370 nan 0.000 0.586 124 A N -0.576 122.227 122.820 -0.028 0.000 1.704 124 A HA 0.158 4.478 4.320 -0.001 0.000 0.205 124 A C -0.137 177.426 177.584 -0.035 0.000 1.837 124 A CA 0.393 52.412 52.037 -0.031 0.000 1.364 124 A CB -0.017 18.973 19.000 -0.015 0.000 1.377 124 A HN 0.371 nan 8.150 nan 0.000 0.390 125 S N -0.347 115.331 115.700 -0.035 0.000 2.622 125 S HA 0.726 5.196 4.470 -0.001 0.000 0.283 125 S C -0.314 174.237 174.600 -0.082 0.000 1.197 125 S CA -0.465 57.707 58.200 -0.045 0.000 1.146 125 S CB 1.463 64.644 63.200 -0.032 0.000 1.007 125 S HN 0.312 nan 8.310 nan 0.000 0.478 126 R N 1.493 121.941 120.500 -0.088 0.000 2.504 126 R HA 0.229 4.569 4.340 -0.001 0.000 0.341 126 R C 0.488 176.746 176.300 -0.070 0.000 0.905 126 R CA 0.267 56.288 56.100 -0.133 0.000 1.133 126 R CB 0.058 30.252 30.300 -0.176 0.000 1.704 126 R HN 0.714 nan 8.270 nan 0.000 0.503 127 T N -1.036 113.496 114.554 -0.037 0.000 2.856 127 T HA 0.063 4.413 4.350 -0.001 0.000 0.329 127 T C 0.838 175.548 174.700 0.016 0.000 1.094 127 T CA 1.718 63.813 62.100 -0.009 0.000 1.112 127 T CB 0.409 69.273 68.868 -0.007 0.000 1.009 127 T HN 0.474 nan 8.240 nan 0.000 0.550 128 S N 1.123 116.843 115.700 0.033 0.000 2.608 128 S HA -0.252 4.217 4.470 -0.001 0.000 0.256 128 S C 0.874 175.540 174.600 0.110 0.000 1.270 128 S CA 1.416 59.656 58.200 0.065 0.000 1.465 128 S CB -1.865 61.376 63.200 0.069 0.000 1.833 128 S HN 1.637 nan 8.310 nan 0.000 0.641 129 A N 0.499 123.373 122.820 0.090 0.000 2.840 129 A HA 0.440 4.760 4.320 -0.001 0.000 0.269 129 A C 0.858 178.357 177.584 -0.141 0.000 1.439 129 A CA 0.386 52.453 52.037 0.049 0.000 1.083 129 A CB -0.207 18.841 19.000 0.080 0.000 1.019 129 A HN 0.582 nan 8.150 nan 0.000 0.607 130 D N -0.296 120.106 120.400 0.003 0.000 2.825 130 D HA 0.023 4.663 4.640 -0.001 0.000 0.249 130 D C 0.214 176.561 176.300 0.079 0.000 1.286 130 D CA 0.048 54.075 54.000 0.044 0.000 1.168 130 D CB -0.257 40.560 40.800 0.029 0.000 0.926 130 D HN 0.234 nan 8.370 nan 0.000 0.216 131 D N 0.384 120.848 120.400 0.107 0.000 2.911 131 D HA -0.002 4.638 4.640 -0.001 0.000 0.233 131 D C 0.463 176.949 176.300 0.310 0.000 1.134 131 D CA 0.626 54.760 54.000 0.222 0.000 1.011 131 D CB -0.202 40.702 40.800 0.173 0.000 1.174 131 D HN 0.100 nan 8.370 nan 0.000 0.440 132 K N -0.275 120.314 120.400 0.315 0.000 2.735 132 K HA 0.138 4.458 4.320 -0.001 0.000 0.197 132 K C 1.071 177.951 176.600 0.468 0.000 1.468 132 K CA 0.043 56.530 56.287 0.333 0.000 1.109 132 K CB 0.909 33.611 32.500 0.338 0.000 1.732 132 K HN 0.315 nan 8.250 nan 0.000 0.541 133 W N -0.716 120.770 121.300 0.310 0.000 2.350 133 W HA 0.155 4.815 4.660 -0.000 0.000 0.175 133 W C 0.833 177.563 176.519 0.351 0.000 0.875 133 W CA -0.208 57.327 57.345 0.317 0.000 1.094 133 W CB -0.400 29.188 29.460 0.214 0.000 0.715 133 W HN -0.170 nan 8.180 nan 0.000 0.706 134 L N 2.897 123.733 121.223 -0.646 0.000 2.012 134 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 134 L C -0.466 176.411 176.870 0.011 0.000 1.073 134 L CA 2.517 56.969 54.840 -0.647 0.000 0.748 134 L CB -2.015 39.587 42.059 -0.761 0.000 0.891 134 L HN -0.165 nan 8.230 nan 0.000 0.431 135 P HA -0.173 nan 4.420 nan 0.000 0.215 135 P C 1.892 179.360 177.300 0.280 0.000 1.157 135 P CA 0.867 64.068 63.100 0.169 0.000 0.863 135 P CB -0.135 31.486 31.700 -0.132 0.000 0.787 136 L N -1.805 119.697 121.223 0.465 0.000 2.189 136 L HA -0.201 4.138 4.340 -0.001 0.000 0.214 136 L C 2.279 179.410 176.870 0.435 0.000 1.097 136 L CA 1.751 56.926 54.840 0.558 0.000 0.764 136 L CB -1.406 41.039 42.059 0.643 0.000 0.900 136 L HN -0.072 nan 8.230 nan 0.000 0.436 137 Y N -0.776 119.732 120.300 0.347 0.000 2.114 137 Y HA -0.188 4.361 4.550 -0.001 0.000 0.284 137 Y C 2.344 178.352 175.900 0.180 0.000 1.119 137 Y CA 1.978 60.249 58.100 0.285 0.000 1.108 137 Y CB -0.178 38.507 38.460 0.375 0.000 0.995 137 Y HN 0.092 nan 8.280 nan 0.000 0.491 138 L N -0.409 121.061 121.223 0.413 0.000 2.079 138 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 138 L C 2.242 179.358 176.870 0.410 0.000 1.081 138 L CA 1.279 56.353 54.840 0.390 0.000 0.752 138 L CB -0.603 41.670 42.059 0.357 0.000 0.896 138 L HN 0.334 nan 8.230 nan 0.000 0.433 139 L N -0.727 120.706 121.223 0.350 0.000 2.131 139 L HA -0.006 4.334 4.340 -0.001 0.000 0.206 139 L C 2.158 179.183 176.870 0.258 0.000 1.087 139 L CA 0.902 55.938 54.840 0.327 0.000 0.767 139 L CB -0.730 41.485 42.059 0.260 0.000 0.917 139 L HN 0.230 nan 8.230 nan 0.000 0.441 140 G N -0.553 108.359 108.800 0.188 0.000 3.262 140 G HA2 0.139 4.099 3.960 -0.001 0.000 0.222 140 G HA3 0.139 4.099 3.960 -0.001 0.000 0.222 140 G C 1.052 175.909 174.900 -0.071 0.000 1.269 140 G CA 0.054 45.213 45.100 0.098 0.000 1.032 140 G HN 0.254 nan 8.290 nan 0.000 0.502 141 L N -2.097 119.091 121.223 -0.058 0.000 2.840 141 L HA 0.234 4.573 4.340 -0.001 0.000 0.249 141 L C 1.990 178.902 176.870 0.070 0.000 1.119 141 L CA -0.194 54.447 54.840 -0.331 0.000 0.930 141 L CB 0.025 41.581 42.059 -0.838 0.000 1.295 141 L HN 0.308 nan 8.230 nan 0.000 0.534 142 Y N 1.585 121.953 120.300 0.113 0.000 2.293 142 Y HA -0.261 4.289 4.550 -0.000 0.000 0.291 142 Y C 2.755 178.726 175.900 0.118 0.000 1.137 142 Y CA 1.525 59.713 58.100 0.146 0.000 1.202 142 Y CB 0.180 38.661 38.460 0.034 0.000 0.990 142 Y HN 0.064 nan 8.280 nan 0.000 0.537 143 R N 0.323 120.862 120.500 0.066 0.000 2.081 143 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 143 R C 1.658 177.969 176.300 0.019 0.000 1.131 143 R CA 2.221 58.317 56.100 -0.007 0.000 0.960 143 R CB -0.928 29.414 30.300 0.071 0.000 0.856 143 R HN 0.284 nan 8.270 nan 0.000 0.436 144 V N -0.066 119.909 119.914 0.102 0.000 2.809 144 V HA 0.085 4.205 4.120 -0.001 0.000 0.256 144 V C 2.161 178.384 176.094 0.214 0.000 1.080 144 V CA 1.488 63.901 62.300 0.188 0.000 1.102 144 V CB -0.542 31.452 31.823 0.286 0.000 0.705 144 V HN 0.585 nan 8.190 nan 0.000 0.475 145 G N -0.339 108.579 108.800 0.196 0.000 2.683 145 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.213 145 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.213 145 G C 1.442 176.356 174.900 0.023 0.000 1.142 145 G CA -0.227 44.949 45.100 0.126 0.000 0.793 145 G HN 0.411 nan 8.290 nan 0.000 0.534 146 R N 0.476 120.940 120.500 -0.059 0.000 2.541 146 R HA 0.214 4.554 4.340 -0.001 0.000 0.245 146 R C -0.222 176.059 176.300 -0.032 0.000 1.154 146 R CA 0.164 56.199 56.100 -0.108 0.000 1.179 146 R CB -0.181 29.969 30.300 -0.251 0.000 1.189 146 R HN 0.225 nan 8.270 nan 0.000 0.526 147 T N -1.539 113.028 114.554 0.021 0.000 2.868 147 T HA 0.259 4.609 4.350 -0.001 0.000 0.306 147 T C -0.671 174.088 174.700 0.099 0.000 1.224 147 T CA -0.522 61.605 62.100 0.045 0.000 1.012 147 T CB 1.943 70.835 68.868 0.039 0.000 1.221 147 T HN 0.175 nan 8.240 nan 0.000 0.499 148 Q N 1.588 121.442 119.800 0.090 0.000 2.093 148 Q HA 0.426 4.766 4.340 -0.001 0.000 0.217 148 Q C -0.514 175.577 176.000 0.152 0.000 0.785 148 Q CA -0.186 55.695 55.803 0.130 0.000 1.038 148 Q CB 0.975 29.753 28.738 0.067 0.000 1.190 148 Q HN 0.413 nan 8.270 nan 0.000 0.468 149 M N 0.411 120.031 119.600 0.032 0.000 2.530 149 M HA 0.442 4.922 4.480 -0.001 0.000 0.307 149 M C -2.479 173.464 176.300 -0.596 0.000 1.161 149 M CA -2.669 52.559 55.300 -0.120 0.000 0.903 149 M CB 1.101 33.640 32.600 -0.101 0.000 1.711 149 M HN -0.294 nan 8.290 nan 0.000 0.451 150 P HA -0.026 nan 4.420 nan 0.000 0.221 150 P C 0.154 177.082 177.300 -0.621 0.000 1.287 150 P CA 1.048 63.736 63.100 -0.688 0.000 1.317 150 P CB 0.124 31.709 31.700 -0.191 0.000 1.721 151 E N 0.172 119.820 120.200 -0.921 0.000 2.267 151 E HA -0.042 4.308 4.350 -0.001 0.000 0.186 151 E C 1.264 177.705 176.600 -0.264 0.000 0.954 151 E CA 0.271 56.425 56.400 -0.410 0.000 1.414 151 E CB -0.257 29.284 29.700 -0.265 0.000 2.698 151 E HN 0.277 nan 8.360 nan 0.000 0.927 152 Y N 1.072 121.369 120.300 -0.006 0.000 2.069 152 Y HA -0.159 4.390 4.550 -0.001 0.000 0.278 152 Y C 2.039 177.946 175.900 0.012 0.000 1.175 152 Y CA 1.443 59.546 58.100 0.005 0.000 1.134 152 Y CB -1.022 37.434 38.460 -0.007 0.000 0.965 152 Y HN -0.155 nan 8.280 nan 0.000 0.498 153 R N 0.271 120.995 120.500 0.372 0.000 2.317 153 R HA 0.150 4.489 4.340 -0.001 0.000 0.208 153 R C 1.346 177.696 176.300 0.084 0.000 0.914 153 R CA 0.321 56.534 56.100 0.188 0.000 1.060 153 R CB -0.083 30.320 30.300 0.171 0.000 1.015 153 R HN 0.385 nan 8.270 nan 0.000 0.498 154 K N -0.384 120.041 120.400 0.042 0.000 2.444 154 K HA 0.069 4.389 4.320 -0.001 0.000 0.193 154 K C 1.351 177.952 176.600 0.001 0.000 1.024 154 K CA 0.517 56.802 56.287 -0.003 0.000 1.077 154 K CB 0.406 32.879 32.500 -0.045 0.000 0.833 154 K HN -0.057 nan 8.250 nan 0.000 0.517 155 K N 0.091 120.507 120.400 0.027 0.000 2.511 155 K HA 0.099 4.419 4.320 -0.001 0.000 0.209 155 K C 1.194 177.822 176.600 0.047 0.000 1.301 155 K CA 0.086 56.391 56.287 0.030 0.000 0.967 155 K CB 0.490 33.008 32.500 0.030 0.000 1.109 155 K HN -0.006 nan 8.250 nan 0.000 0.561 156 L N 2.656 123.921 121.223 0.071 0.000 2.552 156 L HA 0.060 4.400 4.340 -0.001 0.000 0.227 156 L C 1.937 178.834 176.870 0.046 0.000 1.146 156 L CA 0.886 55.766 54.840 0.066 0.000 0.858 156 L CB -0.296 41.827 42.059 0.106 0.000 0.969 156 L HN 0.238 nan 8.230 nan 0.000 0.451 157 M N -3.108 116.513 119.600 0.035 0.000 2.446 157 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 157 M C 1.530 177.846 176.300 0.027 0.000 1.066 157 M CA 1.802 57.118 55.300 0.027 0.000 1.087 157 M CB -0.686 31.921 32.600 0.012 0.000 1.406 157 M HN 0.074 nan 8.290 nan 0.000 0.459 158 D N 1.014 121.426 120.400 0.019 0.000 2.144 158 D HA -0.065 4.574 4.640 -0.001 0.000 0.199 158 D C 2.158 178.471 176.300 0.022 0.000 0.984 158 D CA 1.907 55.910 54.000 0.006 0.000 0.834 158 D CB -0.327 40.482 40.800 0.014 0.000 0.955 158 D HN 0.493 nan 8.370 nan 0.000 0.465 159 G N 0.902 109.723 108.800 0.035 0.000 2.480 159 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 159 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 159 G C 1.064 176.036 174.900 0.120 0.000 1.200 159 G CA 0.989 46.129 45.100 0.065 0.000 0.782 159 G HN 0.454 nan 8.290 nan 0.000 0.554 160 L N -0.115 121.190 121.223 0.137 0.000 2.650 160 L HA 0.543 4.882 4.340 -0.001 0.000 0.239 160 L C 0.422 177.337 176.870 0.074 0.000 1.412 160 L CA 0.203 55.131 54.840 0.147 0.000 1.219 160 L CB -0.306 41.909 42.059 0.260 0.000 1.534 160 L HN 0.045 nan 8.230 nan 0.000 0.430 161 T N -2.358 112.218 114.554 0.037 0.000 3.759 161 T HA -0.002 4.347 4.350 -0.001 0.000 0.245 161 T C 1.144 175.822 174.700 -0.036 0.000 0.867 161 T CA 0.188 62.281 62.100 -0.011 0.000 1.116 161 T CB 0.017 68.861 68.868 -0.041 0.000 1.028 161 T HN 0.362 nan 8.240 nan 0.000 0.381 162 N N 0.996 119.663 118.700 -0.054 0.000 2.395 162 N HA 0.135 4.875 4.740 -0.001 0.000 0.175 162 N C 1.778 177.357 175.510 0.115 0.000 1.029 162 N CA 0.469 53.477 53.050 -0.071 0.000 0.897 162 N CB 0.258 38.562 38.487 -0.304 0.000 0.991 162 N HN 0.339 nan 8.380 nan 0.000 0.441 163 Q N -0.315 119.576 119.800 0.152 0.000 2.389 163 Q HA 0.065 4.405 4.340 -0.001 0.000 0.204 163 Q C 0.857 176.935 176.000 0.130 0.000 0.944 163 Q CA 0.642 56.596 55.803 0.252 0.000 0.908 163 Q CB 0.285 29.237 28.738 0.357 0.000 1.002 163 Q HN 0.561 nan 8.270 nan 0.000 0.493 164 C N -0.616 118.706 119.300 0.037 0.000 2.548 164 C HA 0.423 4.883 4.460 -0.001 0.000 0.297 164 C C 0.375 175.355 174.990 -0.017 0.000 1.422 164 C CA -1.072 57.917 59.018 -0.049 0.000 1.785 164 C CB -1.097 26.588 27.740 -0.091 0.000 2.593 164 C HN 0.034 nan 8.230 nan 0.000 0.545 165 K N 1.768 122.181 120.400 0.022 0.000 2.336 165 K HA 0.336 4.655 4.320 -0.001 0.000 0.290 165 K C 0.440 177.051 176.600 0.019 0.000 1.067 165 K CA 0.038 56.335 56.287 0.016 0.000 0.962 165 K CB 0.009 32.529 32.500 0.033 0.000 1.008 165 K HN 0.633 nan 8.250 nan 0.000 0.467 166 M N 3.334 122.936 119.600 0.002 0.000 2.872 166 M HA -0.280 4.200 4.480 -0.001 0.000 0.200 166 M C -0.094 176.206 176.300 -0.001 0.000 0.582 166 M CA 0.431 55.733 55.300 0.003 0.000 0.706 166 M CB -1.140 31.468 32.600 0.014 0.000 2.560 166 M HN 0.548 nan 8.290 nan 0.000 0.476 167 I N -1.026 119.531 120.570 -0.021 0.000 3.345 167 I HA 0.213 4.382 4.170 -0.001 0.000 0.258 167 I C 0.599 176.664 176.117 -0.087 0.000 1.134 167 I CA 0.829 62.100 61.300 -0.049 0.000 1.457 167 I CB -0.460 37.488 38.000 -0.087 0.000 1.425 167 I HN 0.463 nan 8.210 nan 0.000 0.461 168 N N 3.386 122.021 118.700 -0.107 0.000 2.552 168 N HA -0.144 4.596 4.740 -0.001 0.000 0.276 168 N C -0.289 175.107 175.510 -0.190 0.000 1.526 168 N CA 0.635 53.611 53.050 -0.122 0.000 1.048 168 N CB -0.909 37.527 38.487 -0.084 0.000 0.866 168 N HN 0.761 nan 8.380 nan 0.000 0.477 169 E N -0.004 120.051 120.200 -0.241 0.000 2.391 169 E HA 0.579 4.929 4.350 -0.001 0.000 0.256 169 E C -0.789 175.586 176.600 -0.375 0.000 0.975 169 E CA -0.849 55.355 56.400 -0.328 0.000 0.881 169 E CB 1.241 30.635 29.700 -0.510 0.000 1.728 169 E HN 0.355 nan 8.360 nan 0.000 0.446 170 Q N -0.630 118.918 119.800 -0.420 0.000 3.184 170 Q HA 0.521 4.861 4.340 -0.001 0.000 0.236 170 Q C -0.872 174.786 176.000 -0.571 0.000 1.038 170 Q CA -0.915 54.505 55.803 -0.638 0.000 0.857 170 Q CB 1.127 29.631 28.738 -0.390 0.000 1.957 170 Q HN 0.394 nan 8.270 nan 0.000 0.453 171 F N -0.613 119.353 119.950 0.027 0.000 2.594 171 F HA 0.430 4.957 4.527 0.000 0.000 0.335 171 F C 0.811 176.652 175.800 0.069 0.000 1.058 171 F CA -0.626 57.418 58.000 0.073 0.000 0.981 171 F CB 1.557 40.601 39.000 0.073 0.000 1.289 171 F HN 0.486 nan 8.300 nan 0.000 0.490 172 E N -0.754 119.639 120.200 0.321 0.000 2.550 172 E HA 0.135 4.485 4.350 -0.001 0.000 0.206 172 E C -2.127 174.589 176.600 0.193 0.000 0.845 172 E CA -0.260 56.251 56.400 0.185 0.000 1.461 172 E CB 0.207 29.959 29.700 0.086 0.000 1.452 172 E HN 0.355 nan 8.360 nan 0.000 0.780 173 P HA 0.205 nan 4.420 nan 0.000 0.278 173 P C -0.027 177.331 177.300 0.098 0.000 1.266 173 P CA -0.128 63.083 63.100 0.185 0.000 0.807 173 P CB 1.922 33.761 31.700 0.232 0.000 1.094 174 L N 0.474 121.724 121.223 0.046 0.000 2.437 174 L HA 0.267 4.606 4.340 -0.001 0.000 0.188 174 L C 0.230 177.083 176.870 -0.028 0.000 1.123 174 L CA 0.325 55.172 54.840 0.012 0.000 0.981 174 L CB -0.001 42.068 42.059 0.016 0.000 1.935 174 L HN 0.157 nan 8.230 nan 0.000 0.494 175 V N 3.051 122.937 119.914 -0.047 0.000 2.470 175 V HA 0.239 4.359 4.120 -0.001 0.000 0.276 175 V C -1.254 174.751 176.094 -0.149 0.000 1.040 175 V CA -1.280 60.968 62.300 -0.087 0.000 1.008 175 V CB 0.946 32.721 31.823 -0.081 0.000 0.990 175 V HN 0.251 nan 8.190 nan 0.000 0.477 176 P HA -0.088 nan 4.420 nan 0.000 0.207 176 P C 0.403 177.475 177.300 -0.380 0.000 0.926 176 P CA 1.238 64.176 63.100 -0.271 0.000 0.982 176 P CB 0.333 31.874 31.700 -0.266 0.000 0.686 177 E N -3.643 116.328 120.200 -0.383 0.000 2.378 177 E HA 0.447 4.797 4.350 -0.001 0.000 0.173 177 E C -0.287 176.173 176.600 -0.234 0.000 0.853 177 E CA -0.071 56.108 56.400 -0.369 0.000 0.866 177 E CB 0.833 30.265 29.700 -0.446 0.000 2.077 177 E HN 0.296 nan 8.360 nan 0.000 0.408 178 G N 1.253 109.948 108.800 -0.176 0.000 2.165 178 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.226 178 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.226 178 G C 0.053 174.901 174.900 -0.086 0.000 1.035 178 G CA 0.550 45.588 45.100 -0.103 0.000 0.744 178 G HN 0.425 nan 8.290 nan 0.000 0.501 179 R N -1.750 118.686 120.500 -0.108 0.000 3.525 179 R HA -0.208 4.132 4.340 -0.001 0.000 0.276 179 R C 0.646 176.901 176.300 -0.074 0.000 1.116 179 R CA 1.281 57.334 56.100 -0.078 0.000 0.745 179 R CB -1.290 29.003 30.300 -0.011 0.000 1.185 179 R HN 0.466 nan 8.270 nan 0.000 0.454 180 D N -0.594 119.726 120.400 -0.132 0.000 2.277 180 D HA 0.053 4.693 4.640 -0.001 0.000 0.209 180 D C 1.640 177.872 176.300 -0.114 0.000 0.970 180 D CA 1.218 55.159 54.000 -0.099 0.000 0.874 180 D CB 0.178 40.914 40.800 -0.107 0.000 0.982 180 D HN 0.403 nan 8.370 nan 0.000 0.504 181 I N -1.530 118.879 120.570 -0.268 0.000 4.229 181 I HA 0.140 4.310 4.170 -0.001 0.000 0.228 181 I C 0.826 176.743 176.117 -0.334 0.000 0.998 181 I CA 0.248 61.349 61.300 -0.330 0.000 1.530 181 I CB -0.747 36.883 38.000 -0.617 0.000 1.406 181 I HN -0.138 nan 8.210 nan 0.000 0.449 182 F N -0.406 119.260 119.950 -0.473 0.000 2.814 182 F HA 0.544 5.071 4.527 -0.000 0.000 0.326 182 F C 0.258 175.610 175.800 -0.747 0.000 1.159 182 F CA -1.121 56.106 58.000 -1.289 0.000 1.234 182 F CB -1.380 36.616 39.000 -1.673 0.000 1.016 182 F HN 0.044 nan 8.300 nan 0.000 0.510 183 D N 0.678 120.943 120.400 -0.226 0.000 2.201 183 D HA -0.036 4.604 4.640 -0.001 0.000 0.209 183 D C 2.002 178.434 176.300 0.221 0.000 0.961 183 D CA 0.843 54.858 54.000 0.024 0.000 0.861 183 D CB -0.109 40.649 40.800 -0.071 0.000 0.997 183 D HN 0.185 nan 8.370 nan 0.000 0.486 184 V N 0.796 120.862 119.914 0.253 0.000 3.383 184 V HA -0.142 3.977 4.120 -0.001 0.000 0.272 184 V C 1.154 177.533 176.094 0.475 0.000 1.181 184 V CA 0.617 63.101 62.300 0.308 0.000 1.171 184 V CB -1.025 30.942 31.823 0.239 0.000 0.800 184 V HN 0.267 nan 8.190 nan 0.000 0.515 185 W N 1.501 122.950 121.300 0.249 0.000 2.381 185 W HA 0.061 4.721 4.660 0.000 0.000 0.301 185 W C 2.521 179.329 176.519 0.481 0.000 1.205 185 W CA 0.996 58.535 57.345 0.322 0.000 1.285 185 W CB -1.325 28.351 29.460 0.359 0.000 1.133 185 W HN 0.327 nan 8.180 nan 0.000 0.521 186 G N -0.468 108.752 108.800 0.700 0.000 2.509 186 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 186 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 186 G C 1.046 176.137 174.900 0.319 0.000 1.124 186 G CA 0.209 45.614 45.100 0.508 0.000 0.776 186 G HN 0.276 nan 8.290 nan 0.000 0.547 187 N N 0.924 119.792 118.700 0.281 0.000 3.210 187 N HA 0.042 4.782 4.740 -0.001 0.000 0.314 187 N C -0.918 174.672 175.510 0.135 0.000 1.291 187 N CA 0.036 53.192 53.050 0.176 0.000 1.202 187 N CB -0.058 38.520 38.487 0.152 0.000 1.475 187 N HN 0.449 nan 8.380 nan 0.000 0.554 188 D N -1.505 118.972 120.400 0.128 0.000 2.692 188 D HA 0.132 4.772 4.640 -0.001 0.000 0.303 188 D C -0.341 175.989 176.300 0.049 0.000 1.278 188 D CA -0.353 53.694 54.000 0.078 0.000 0.852 188 D CB 1.179 42.038 40.800 0.098 0.000 1.375 188 D HN -0.011 nan 8.370 nan 0.000 0.453 189 S N -0.130 115.576 115.700 0.009 0.000 2.444 189 S HA 0.032 4.502 4.470 -0.001 0.000 0.223 189 S C 1.426 176.039 174.600 0.022 0.000 1.054 189 S CA 0.235 58.427 58.200 -0.013 0.000 0.947 189 S CB -0.221 62.931 63.200 -0.081 0.000 0.850 189 S HN 0.478 nan 8.310 nan 0.000 0.527 190 N N 1.169 119.890 118.700 0.035 0.000 2.166 190 N HA -0.077 4.662 4.740 -0.001 0.000 0.186 190 N C 1.402 176.993 175.510 0.136 0.000 1.019 190 N CA 1.138 54.234 53.050 0.077 0.000 0.856 190 N CB -0.461 38.063 38.487 0.061 0.000 0.993 190 N HN 0.565 nan 8.380 nan 0.000 0.426 191 Y N 1.619 121.914 120.300 -0.009 0.000 2.337 191 Y HA -0.127 4.422 4.550 -0.001 0.000 0.293 191 Y C 2.262 178.119 175.900 -0.072 0.000 1.123 191 Y CA 1.397 59.491 58.100 -0.010 0.000 1.201 191 Y CB -0.001 38.463 38.460 0.008 0.000 1.011 191 Y HN 0.118 nan 8.280 nan 0.000 0.545 192 T N -2.687 111.757 114.554 -0.184 0.000 3.085 192 T HA 0.005 4.354 4.350 -0.001 0.000 0.263 192 T C 1.403 176.019 174.700 -0.139 0.000 1.127 192 T CA 0.675 62.584 62.100 -0.318 0.000 1.103 192 T CB -0.133 68.641 68.868 -0.157 0.000 0.921 192 T HN 0.266 nan 8.240 nan 0.000 0.510 193 K N -0.015 120.396 120.400 0.018 0.000 2.361 193 K HA 0.266 4.586 4.320 -0.001 0.000 0.196 193 K C 1.567 178.290 176.600 0.205 0.000 1.039 193 K CA 0.107 56.516 56.287 0.203 0.000 1.001 193 K CB 0.125 32.738 32.500 0.188 0.000 0.795 193 K HN 0.283 nan 8.250 nan 0.000 0.495 194 I N 0.605 121.225 120.570 0.084 0.000 2.494 194 I HA -0.151 4.019 4.170 -0.001 0.000 0.250 194 I C 2.317 178.412 176.117 -0.037 0.000 1.112 194 I CA 0.938 62.297 61.300 0.099 0.000 1.438 194 I CB -0.661 37.463 38.000 0.207 0.000 1.111 194 I HN -0.069 nan 8.210 nan 0.000 0.431 195 V N 0.139 119.937 119.914 -0.193 0.000 2.469 195 V HA -0.139 3.981 4.120 -0.001 0.000 0.251 195 V C 2.517 178.476 176.094 -0.225 0.000 1.064 195 V CA 1.681 63.834 62.300 -0.244 0.000 1.066 195 V CB -1.538 29.950 31.823 -0.559 0.000 0.667 195 V HN 0.263 nan 8.190 nan 0.000 0.461 196 A N 0.327 122.938 122.820 -0.348 0.000 1.970 196 A HA 0.365 4.685 4.320 -0.001 0.000 0.216 196 A C 2.436 179.645 177.584 -0.625 0.000 1.170 196 A CA 1.599 53.188 52.037 -0.746 0.000 0.645 196 A CB -0.765 17.477 19.000 -1.264 0.000 0.816 196 A HN 0.869 nan 8.150 nan 0.000 0.447 197 A N -0.309 122.447 122.820 -0.107 0.000 1.873 197 A HA 0.042 4.361 4.320 -0.001 0.000 0.215 197 A C 2.194 179.695 177.584 -0.138 0.000 1.186 197 A CA 1.677 53.727 52.037 0.020 0.000 0.616 197 A CB -0.929 18.061 19.000 -0.016 0.000 0.823 197 A HN 0.332 nan 8.150 nan 0.000 0.442 198 V N 0.388 120.226 119.914 -0.126 0.000 2.255 198 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 198 V C 2.288 178.496 176.094 0.190 0.000 1.051 198 V CA 2.586 64.896 62.300 0.017 0.000 1.018 198 V CB -0.923 30.972 31.823 0.119 0.000 0.641 198 V HN 0.618 nan 8.190 nan 0.000 0.445 199 D N -0.687 119.772 120.400 0.098 0.000 2.077 199 D HA -0.239 4.401 4.640 -0.001 0.000 0.193 199 D C 2.196 178.618 176.300 0.203 0.000 0.989 199 D CA 1.976 56.091 54.000 0.192 0.000 0.831 199 D CB -0.243 40.661 40.800 0.172 0.000 0.979 199 D HN 0.318 nan 8.370 nan 0.000 0.449 200 M N -0.556 118.991 119.600 -0.089 0.000 2.103 200 M HA -0.271 4.208 4.480 -0.001 0.000 0.255 200 M C 1.976 178.525 176.300 0.414 0.000 1.074 200 M CA 1.665 57.040 55.300 0.126 0.000 1.090 200 M CB -0.342 32.218 32.600 -0.068 0.000 1.325 200 M HN 0.226 nan 8.290 nan 0.000 0.403 201 F N 0.090 120.130 119.950 0.149 0.000 2.102 201 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 201 F C 1.294 177.188 175.800 0.156 0.000 1.105 201 F CA 1.716 59.825 58.000 0.183 0.000 1.239 201 F CB -0.289 38.544 39.000 -0.279 0.000 0.991 201 F HN 0.111 nan 8.300 nan 0.000 0.474 202 F N -1.246 118.822 119.950 0.197 0.000 2.811 202 F HA -0.003 4.524 4.527 -0.000 0.000 0.301 202 F C 1.994 177.824 175.800 0.050 0.000 1.151 202 F CA 0.553 58.585 58.000 0.054 0.000 1.412 202 F CB -0.549 38.532 39.000 0.135 0.000 1.113 202 F HN 0.122 nan 8.300 nan 0.000 0.579 203 H N -0.310 118.845 119.070 0.142 0.000 2.470 203 H HA -0.073 4.483 4.556 -0.001 0.000 0.289 203 H C 2.114 177.343 175.328 -0.165 0.000 1.033 203 H CA 1.247 57.325 56.048 0.049 0.000 1.331 203 H CB 0.222 30.055 29.762 0.119 0.000 1.414 203 H HN 0.170 nan 8.280 nan 0.000 0.545 204 M N -0.751 118.652 119.600 -0.329 0.000 2.435 204 M HA 0.139 4.619 4.480 -0.001 0.000 0.265 204 M C -0.382 175.358 176.300 -0.935 0.000 1.104 204 M CA 0.997 55.773 55.300 -0.874 0.000 1.140 204 M CB 0.399 31.990 32.600 -1.682 0.000 1.372 204 M HN 0.121 nan 8.290 nan 0.000 0.456 205 F N 0.654 120.436 119.950 -0.280 0.000 2.664 205 F HA 0.322 4.849 4.527 -0.001 0.000 0.322 205 F C 1.060 176.889 175.800 0.049 0.000 1.324 205 F CA -0.649 57.263 58.000 -0.146 0.000 1.154 205 F CB -0.310 38.533 39.000 -0.262 0.000 1.236 205 F HN 0.128 nan 8.300 nan 0.000 0.532 206 K N -0.796 119.642 120.400 0.064 0.000 2.209 206 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 206 K C 1.298 177.936 176.600 0.064 0.000 1.048 206 K CA 1.037 57.354 56.287 0.050 0.000 0.940 206 K CB 0.050 32.514 32.500 -0.060 0.000 0.729 206 K HN 0.018 nan 8.250 nan 0.000 0.451 207 K N 1.026 121.475 120.400 0.081 0.000 2.505 207 K HA 0.046 4.365 4.320 -0.001 0.000 0.192 207 K C -0.018 176.623 176.600 0.069 0.000 1.025 207 K CA 0.143 56.461 56.287 0.052 0.000 1.086 207 K CB -0.226 32.289 32.500 0.025 0.000 0.840 207 K HN 0.322 nan 8.250 nan 0.000 0.514 208 H N 1.778 120.897 119.070 0.083 0.000 2.652 208 H HA -0.015 4.541 4.556 -0.001 0.000 0.349 208 H C 0.968 176.272 175.328 -0.039 0.000 1.099 208 H CA 0.536 56.629 56.048 0.075 0.000 1.417 208 H CB 1.129 31.030 29.762 0.232 0.000 1.457 208 H HN 0.232 nan 8.280 nan 0.000 0.568 209 E N 1.557 121.825 120.200 0.112 0.000 2.267 209 E HA -0.132 4.218 4.350 -0.001 0.000 0.197 209 E C 1.234 177.813 176.600 -0.034 0.000 0.998 209 E CA 1.347 57.779 56.400 0.052 0.000 0.830 209 E CB -0.127 29.604 29.700 0.052 0.000 0.751 209 E HN 0.332 nan 8.360 nan 0.000 0.491 210 C N 0.624 119.979 119.300 0.092 0.000 2.791 210 C HA 0.476 4.936 4.460 -0.001 0.000 0.270 210 C C 2.390 176.697 174.990 -1.139 0.000 1.257 210 C CA -0.060 58.723 59.018 -0.392 0.000 1.699 210 C CB -0.701 27.065 27.740 0.044 0.000 1.904 210 C HN 0.596 nan 8.230 nan 0.000 0.603 211 A N 1.674 124.003 122.820 -0.817 0.000 2.168 211 A HA -0.072 4.247 4.320 -0.001 0.000 0.215 211 A C 2.213 179.376 177.584 -0.702 0.000 1.152 211 A CA 1.611 53.140 52.037 -0.848 0.000 0.716 211 A CB -0.507 18.379 19.000 -0.190 0.000 0.794 211 A HN 0.677 nan 8.150 nan 0.000 0.465 212 S N -0.769 114.484 115.700 -0.746 0.000 2.465 212 S HA -0.126 4.344 4.470 -0.001 0.000 0.241 212 S C 1.387 175.466 174.600 -0.869 0.000 1.000 212 S CA 0.941 58.580 58.200 -0.935 0.000 0.964 212 S CB -0.981 61.907 63.200 -0.519 0.000 0.763 212 S HN 0.524 nan 8.310 nan 0.000 0.512 213 F N 1.668 121.334 119.950 -0.474 0.000 2.641 213 F HA 0.150 4.677 4.527 -0.001 0.000 0.298 213 F C 2.634 178.392 175.800 -0.071 0.000 1.146 213 F CA 0.240 58.130 58.000 -0.183 0.000 1.464 213 F CB -0.134 38.817 39.000 -0.082 0.000 1.101 213 F HN 0.134 nan 8.300 nan 0.000 0.585 214 R N -0.935 119.546 120.500 -0.032 0.000 2.299 214 R HA -0.038 4.302 4.340 -0.001 0.000 0.197 214 R C 1.120 177.502 176.300 0.137 0.000 0.971 214 R CA 0.233 56.389 56.100 0.093 0.000 1.030 214 R CB -0.359 29.998 30.300 0.096 0.000 0.932 214 R HN 0.415 nan 8.270 nan 0.000 0.477 215 Y N -0.512 119.873 120.300 0.141 0.000 2.738 215 Y HA -0.178 4.372 4.550 -0.000 0.000 0.293 215 Y C 1.837 177.806 175.900 0.116 0.000 1.156 215 Y CA 0.328 58.494 58.100 0.109 0.000 1.410 215 Y CB 0.211 38.721 38.460 0.083 0.000 0.966 215 Y HN 0.228 nan 8.280 nan 0.000 0.568 216 G N -2.491 106.472 108.800 0.271 0.000 3.258 216 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.175 216 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.175 216 G C 0.857 175.899 174.900 0.237 0.000 1.261 216 G CA 0.335 45.565 45.100 0.217 0.000 0.881 216 G HN 0.184 nan 8.290 nan 0.000 0.851 217 T N 0.569 115.272 114.554 0.249 0.000 3.086 217 T HA 0.229 4.579 4.350 -0.001 0.000 0.250 217 T C 1.928 176.788 174.700 0.267 0.000 1.074 217 T CA 0.126 62.382 62.100 0.261 0.000 0.988 217 T CB -0.093 68.895 68.868 0.199 0.000 0.988 217 T HN 0.211 nan 8.240 nan 0.000 0.530 218 I N 0.702 121.418 120.570 0.243 0.000 2.916 218 I HA -0.051 4.119 4.170 -0.001 0.000 0.267 218 I C 1.717 177.958 176.117 0.207 0.000 1.263 218 I CA 0.747 62.186 61.300 0.231 0.000 1.471 218 I CB 0.223 38.346 38.000 0.204 0.000 1.089 218 I HN 0.119 nan 8.210 nan 0.000 0.468 219 V N 0.373 120.410 119.914 0.205 0.000 2.548 219 V HA -0.202 3.918 4.120 -0.001 0.000 0.249 219 V C 2.510 178.710 176.094 0.177 0.000 1.055 219 V CA 1.683 64.073 62.300 0.151 0.000 1.065 219 V CB -1.091 30.771 31.823 0.065 0.000 0.681 219 V HN 0.633 nan 8.190 nan 0.000 0.462 220 S N 0.271 116.145 115.700 0.289 0.000 2.419 220 S HA -0.172 4.297 4.470 -0.001 0.000 0.233 220 S C 1.319 175.935 174.600 0.027 0.000 1.016 220 S CA 0.489 58.852 58.200 0.272 0.000 0.974 220 S CB -0.456 62.922 63.200 0.297 0.000 0.786 220 S HN 0.608 nan 8.310 nan 0.000 0.492 221 R N 0.500 120.955 120.500 -0.074 0.000 2.404 221 R HA 0.191 4.531 4.340 -0.001 0.000 0.315 221 R C -0.584 175.602 176.300 -0.191 0.000 1.032 221 R CA 0.092 55.865 56.100 -0.544 0.000 0.992 221 R CB -0.618 29.537 30.300 -0.241 0.000 0.959 221 R HN 0.379 nan 8.270 nan 0.000 0.428 222 F N 0.544 120.297 119.950 -0.328 0.000 2.871 222 F HA -0.342 4.185 4.527 -0.001 0.000 0.326 222 F C 0.686 176.444 175.800 -0.070 0.000 0.675 222 F CA 1.022 58.923 58.000 -0.166 0.000 1.188 222 F CB -1.074 37.853 39.000 -0.123 0.000 1.567 222 F HN 0.587 nan 8.300 nan 0.000 0.325 223 K N 1.570 122.006 120.400 0.060 0.000 2.543 223 K HA -0.042 4.278 4.320 -0.001 0.000 0.279 223 K C 0.564 177.214 176.600 0.084 0.000 1.001 223 K CA 1.222 57.554 56.287 0.075 0.000 1.088 223 K CB 0.090 32.637 32.500 0.078 0.000 0.863 223 K HN 0.272 nan 8.250 nan 0.000 0.488 224 D N 1.705 122.155 120.400 0.084 0.000 2.870 224 D HA -0.170 4.470 4.640 -0.001 0.000 0.228 224 D C -1.011 175.373 176.300 0.139 0.000 1.147 224 D CA 0.916 54.969 54.000 0.088 0.000 0.757 224 D CB -1.567 39.277 40.800 0.074 0.000 1.091 224 D HN 0.487 nan 8.370 nan 0.000 0.429 225 C N -0.151 119.245 119.300 0.160 0.000 3.074 225 C HA 0.676 5.136 4.460 -0.001 0.000 0.224 225 C C 1.786 176.869 174.990 0.156 0.000 1.988 225 C CA -0.175 58.968 59.018 0.209 0.000 1.470 225 C CB -0.137 27.775 27.740 0.286 0.000 2.762 225 C HN 0.529 nan 8.230 nan 0.000 0.502 226 A N 0.592 123.494 122.820 0.136 0.000 2.072 226 A HA 0.309 4.629 4.320 -0.001 0.000 0.216 226 A C 2.217 179.954 177.584 0.254 0.000 1.156 226 A CA 1.521 53.645 52.037 0.146 0.000 0.701 226 A CB -0.179 18.880 19.000 0.098 0.000 0.816 226 A HN 0.689 nan 8.150 nan 0.000 0.458 227 A N -0.122 122.861 122.820 0.272 0.000 1.969 227 A HA 0.039 4.359 4.320 -0.001 0.000 0.218 227 A C 1.963 179.764 177.584 0.361 0.000 1.169 227 A CA 1.157 53.430 52.037 0.394 0.000 0.635 227 A CB -0.450 18.709 19.000 0.264 0.000 0.810 227 A HN 0.449 nan 8.150 nan 0.000 0.445 228 L N -1.184 120.191 121.223 0.253 0.000 2.376 228 L HA -0.080 4.260 4.340 -0.001 0.000 0.219 228 L C 2.815 179.789 176.870 0.174 0.000 1.133 228 L CA 0.722 55.692 54.840 0.215 0.000 0.816 228 L CB -0.419 41.699 42.059 0.099 0.000 0.933 228 L HN 0.486 nan 8.230 nan 0.000 0.449 229 A N 0.130 123.044 122.820 0.156 0.000 1.878 229 A HA -0.117 4.203 4.320 -0.001 0.000 0.213 229 A C 2.264 179.956 177.584 0.181 0.000 1.192 229 A CA 1.535 53.627 52.037 0.091 0.000 0.619 229 A CB -0.619 18.411 19.000 0.049 0.000 0.837 229 A HN 0.409 nan 8.150 nan 0.000 0.446 230 T N -3.754 110.970 114.554 0.283 0.000 3.148 230 T HA 0.045 4.395 4.350 -0.001 0.000 0.253 230 T C 1.283 176.222 174.700 0.399 0.000 1.134 230 T CA 0.910 63.169 62.100 0.265 0.000 1.051 230 T CB -0.326 68.647 68.868 0.174 0.000 0.959 230 T HN 0.254 nan 8.240 nan 0.000 0.525 231 F N 2.262 122.451 119.950 0.398 0.000 2.387 231 F HA 0.433 4.960 4.527 -0.001 0.000 0.294 231 F C 2.147 178.078 175.800 0.218 0.000 1.093 231 F CA 0.236 58.498 58.000 0.436 0.000 1.420 231 F CB -0.522 38.728 39.000 0.417 0.000 1.086 231 F HN 0.231 nan 8.300 nan 0.000 0.531 232 G N -1.902 106.919 108.800 0.035 0.000 2.623 232 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.214 232 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.214 232 G C 1.260 176.120 174.900 -0.066 0.000 1.138 232 G CA 0.772 45.798 45.100 -0.123 0.000 0.794 232 G HN 0.530 nan 8.290 nan 0.000 0.535 233 H N -0.722 118.300 119.070 -0.081 0.000 2.516 233 H HA 0.221 4.777 4.556 -0.000 0.000 0.284 233 H C 2.184 177.435 175.328 -0.129 0.000 0.999 233 H CA 0.156 56.148 56.048 -0.094 0.000 1.303 233 H CB 0.076 29.796 29.762 -0.070 0.000 1.452 233 H HN 0.114 nan 8.280 nan 0.000 0.530 234 L N 0.450 121.628 121.223 -0.075 0.000 2.042 234 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 234 L C 2.060 178.796 176.870 -0.222 0.000 1.076 234 L CA 1.651 56.387 54.840 -0.175 0.000 0.749 234 L CB -1.168 40.830 42.059 -0.101 0.000 0.893 234 L HN 0.488 nan 8.230 nan 0.000 0.432 235 C N -0.012 119.157 119.300 -0.220 0.000 2.413 235 C HA -0.154 4.305 4.460 -0.001 0.000 0.278 235 C C 2.620 177.482 174.990 -0.213 0.000 1.224 235 C CA 0.848 59.741 59.018 -0.208 0.000 1.732 235 C CB -1.005 26.576 27.740 -0.265 0.000 2.050 235 C HN 0.482 nan 8.230 nan 0.000 0.463 236 K N 0.829 121.084 120.400 -0.242 0.000 2.211 236 K HA -0.046 4.274 4.320 -0.001 0.000 0.204 236 K C 1.697 178.131 176.600 -0.277 0.000 1.047 236 K CA 1.098 57.247 56.287 -0.229 0.000 0.935 236 K CB -0.450 31.925 32.500 -0.209 0.000 0.728 236 K HN 0.497 nan 8.250 nan 0.000 0.452 237 I N 1.207 121.549 120.570 -0.380 0.000 2.400 237 I HA -0.141 4.029 4.170 -0.001 0.000 0.248 237 I C 2.345 178.287 176.117 -0.292 0.000 1.109 237 I CA 1.505 62.587 61.300 -0.363 0.000 1.425 237 I CB -1.440 36.288 38.000 -0.452 0.000 1.094 237 I HN 0.210 nan 8.210 nan 0.000 0.425 238 T N -1.724 112.659 114.554 -0.286 0.000 3.055 238 T HA 0.109 4.459 4.350 -0.001 0.000 0.265 238 T C 1.767 176.360 174.700 -0.179 0.000 1.111 238 T CA 0.808 62.746 62.100 -0.270 0.000 1.118 238 T CB -0.153 68.563 68.868 -0.252 0.000 0.909 238 T HN 0.457 nan 8.240 nan 0.000 0.501 239 G N 1.701 110.409 108.800 -0.153 0.000 2.238 239 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.270 239 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.270 239 G C 0.289 175.150 174.900 -0.066 0.000 0.977 239 G CA 0.817 45.853 45.100 -0.107 0.000 0.639 239 G HN 0.599 nan 8.290 nan 0.000 0.544 240 M N 0.374 119.945 119.600 -0.049 0.000 2.157 240 M HA 0.396 4.876 4.480 -0.001 0.000 0.304 240 M C 1.049 177.356 176.300 0.013 0.000 1.171 240 M CA 0.104 55.412 55.300 0.014 0.000 1.157 240 M CB 0.696 33.345 32.600 0.083 0.000 1.403 240 M HN 0.157 nan 8.290 nan 0.000 0.473 241 S N -0.157 115.573 115.700 0.049 0.000 2.586 241 S HA 0.085 4.555 4.470 -0.001 0.000 0.274 241 S C 1.203 175.844 174.600 0.069 0.000 1.281 241 S CA -0.250 57.976 58.200 0.043 0.000 1.035 241 S CB 1.185 64.416 63.200 0.052 0.000 0.962 241 S HN 0.828 nan 8.310 nan 0.000 0.512 242 T N 2.458 117.039 114.554 0.045 0.000 2.802 242 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 242 T C 1.229 176.059 174.700 0.217 0.000 1.062 242 T CA 1.975 64.131 62.100 0.093 0.000 1.133 242 T CB -0.392 68.529 68.868 0.089 0.000 0.852 242 T HN 0.691 nan 8.240 nan 0.000 0.485 243 E N 1.466 121.761 120.200 0.158 0.000 2.028 243 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 243 E C 2.164 178.868 176.600 0.172 0.000 0.984 243 E CA 1.315 57.807 56.400 0.154 0.000 0.800 243 E CB -0.604 29.159 29.700 0.106 0.000 0.758 243 E HN 0.671 nan 8.360 nan 0.000 0.448 244 D N 1.298 121.801 120.400 0.172 0.000 2.097 244 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 244 D C 2.248 178.725 176.300 0.294 0.000 0.989 244 D CA 0.839 54.968 54.000 0.215 0.000 0.827 244 D CB -0.396 40.535 40.800 0.219 0.000 0.966 244 D HN -0.018 nan 8.370 nan 0.000 0.456 245 V N 1.493 121.581 119.914 0.291 0.000 2.282 245 V HA -0.270 3.850 4.120 -0.001 0.000 0.249 245 V C 2.517 178.855 176.094 0.407 0.000 1.057 245 V CA 2.183 64.695 62.300 0.353 0.000 1.032 245 V CB -0.989 31.050 31.823 0.360 0.000 0.645 245 V HN 0.244 nan 8.190 nan 0.000 0.447 246 T N -0.221 114.562 114.554 0.381 0.000 2.897 246 T HA -0.174 4.176 4.350 -0.001 0.000 0.271 246 T C 1.873 176.670 174.700 0.163 0.000 1.084 246 T CA 1.891 64.161 62.100 0.284 0.000 1.123 246 T CB -0.380 68.620 68.868 0.219 0.000 0.865 246 T HN 0.823 nan 8.240 nan 0.000 0.496 247 T N -2.308 112.331 114.554 0.143 0.000 3.009 247 T HA -0.014 4.335 4.350 -0.001 0.000 0.258 247 T C 1.452 176.128 174.700 -0.040 0.000 1.063 247 T CA -0.050 62.067 62.100 0.027 0.000 1.139 247 T CB -0.560 68.300 68.868 -0.012 0.000 0.890 247 T HN 0.503 nan 8.240 nan 0.000 0.471 248 W N 1.634 122.881 121.300 -0.089 0.000 3.204 248 W HA 0.451 5.111 4.660 -0.000 0.000 0.249 248 W C 0.030 176.444 176.519 -0.175 0.000 1.322 248 W CA -0.880 56.337 57.345 -0.214 0.000 1.593 248 W CB -0.332 28.733 29.460 -0.657 0.000 1.122 248 W HN 0.219 nan 8.180 nan 0.000 0.710 249 I N 1.672 122.243 120.570 0.002 0.000 2.533 249 I HA -0.081 4.089 4.170 -0.001 0.000 0.284 249 I C 0.796 176.765 176.117 -0.247 0.000 1.109 249 I CA 0.597 61.699 61.300 -0.330 0.000 1.412 249 I CB 0.711 38.564 38.000 -0.245 0.000 1.396 249 I HN -0.077 nan 8.210 nan 0.000 0.543 250 L N 5.349 126.376 121.223 -0.326 0.000 3.217 250 L HA 0.300 4.640 4.340 -0.001 0.000 0.288 250 L C -0.179 176.594 176.870 -0.163 0.000 1.202 250 L CA -0.139 54.600 54.840 -0.167 0.000 1.027 250 L CB -0.060 41.963 42.059 -0.061 0.000 1.427 250 L HN 0.542 nan 8.230 nan 0.000 0.600 251 N N 0.045 118.596 118.700 -0.248 0.000 2.361 251 N HA 0.306 5.046 4.740 -0.001 0.000 0.302 251 N C 0.655 176.090 175.510 -0.126 0.000 1.074 251 N CA -0.568 52.388 53.050 -0.157 0.000 0.850 251 N CB 1.999 40.392 38.487 -0.155 0.000 1.228 251 N HN -0.031 nan 8.380 nan 0.000 0.491 252 R N 1.443 121.898 120.500 -0.075 0.000 2.090 252 R HA -0.088 4.252 4.340 -0.001 0.000 0.228 252 R C 1.049 177.320 176.300 -0.048 0.000 1.110 252 R CA 1.253 57.319 56.100 -0.057 0.000 0.973 252 R CB 0.127 30.404 30.300 -0.038 0.000 0.869 252 R HN 0.701 nan 8.270 nan 0.000 0.440 253 E N 0.059 120.234 120.200 -0.042 0.000 2.418 253 E HA -0.075 4.274 4.350 -0.001 0.000 0.197 253 E C 1.586 178.185 176.600 -0.001 0.000 1.026 253 E CA 0.703 57.088 56.400 -0.025 0.000 0.862 253 E CB 0.166 29.848 29.700 -0.030 0.000 0.799 253 E HN 0.253 nan 8.360 nan 0.000 0.518 254 V N 1.105 121.010 119.914 -0.015 0.000 2.825 254 V HA 0.058 4.178 4.120 -0.001 0.000 0.246 254 V C 2.410 178.518 176.094 0.023 0.000 1.068 254 V CA 1.132 63.457 62.300 0.043 0.000 1.088 254 V CB 0.047 31.841 31.823 -0.050 0.000 0.733 254 V HN 0.350 nan 8.190 nan 0.000 0.468 255 A N 0.075 122.868 122.820 -0.045 0.000 1.897 255 A HA -0.193 4.127 4.320 -0.001 0.000 0.215 255 A C 1.922 179.484 177.584 -0.037 0.000 1.181 255 A CA 1.773 53.782 52.037 -0.047 0.000 0.620 255 A CB -0.532 18.430 19.000 -0.062 0.000 0.821 255 A HN 0.478 nan 8.150 nan 0.000 0.443 256 D N -0.072 120.311 120.400 -0.028 0.000 2.158 256 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 256 D C 1.793 178.076 176.300 -0.028 0.000 0.995 256 D CA 1.558 55.544 54.000 -0.024 0.000 0.846 256 D CB -0.325 40.465 40.800 -0.018 0.000 0.941 256 D HN 0.654 nan 8.370 nan 0.000 0.456 257 E N -0.799 119.388 120.200 -0.021 0.000 2.274 257 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 257 E C 1.771 178.292 176.600 -0.131 0.000 0.996 257 E CA 0.319 56.694 56.400 -0.041 0.000 0.840 257 E CB 0.055 29.774 29.700 0.033 0.000 0.772 257 E HN 0.084 nan 8.360 nan 0.000 0.491 258 M N 0.031 119.553 119.600 -0.131 0.000 2.123 258 M HA -0.098 4.382 4.480 -0.001 0.000 0.263 258 M C 1.961 178.166 176.300 -0.159 0.000 1.069 258 M CA 1.282 56.449 55.300 -0.222 0.000 1.133 258 M CB -0.127 32.381 32.600 -0.153 0.000 1.356 258 M HN -0.048 nan 8.290 nan 0.000 0.415 259 V N 0.290 120.153 119.914 -0.086 0.000 2.287 259 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 259 V C 2.421 178.502 176.094 -0.022 0.000 1.053 259 V CA 2.278 64.550 62.300 -0.047 0.000 1.027 259 V CB -1.127 30.679 31.823 -0.028 0.000 0.646 259 V HN 0.631 nan 8.190 nan 0.000 0.447 260 Q N -0.843 118.946 119.800 -0.018 0.000 2.197 260 Q HA -0.251 4.089 4.340 -0.001 0.000 0.207 260 Q C 2.144 178.164 176.000 0.033 0.000 0.984 260 Q CA 1.975 57.798 55.803 0.032 0.000 0.869 260 Q CB -0.073 28.654 28.738 -0.020 0.000 0.906 260 Q HN 0.631 nan 8.270 nan 0.000 0.426 261 M N -1.209 118.365 119.600 -0.044 0.000 2.394 261 M HA 0.004 4.484 4.480 -0.001 0.000 0.266 261 M C 1.169 177.554 176.300 0.141 0.000 1.098 261 M CA 0.505 55.809 55.300 0.006 0.000 1.149 261 M CB 0.346 32.886 32.600 -0.100 0.000 1.369 261 M HN 0.164 nan 8.290 nan 0.000 0.450 262 M N 0.694 120.318 119.600 0.039 0.000 2.530 262 M HA 0.235 4.715 4.480 -0.001 0.000 0.231 262 M C -0.078 176.263 176.300 0.068 0.000 1.180 262 M CA -0.218 55.118 55.300 0.059 0.000 0.985 262 M CB -1.078 31.513 32.600 -0.014 0.000 1.623 262 M HN 0.152 nan 8.290 nan 0.000 0.475 263 L N 4.229 125.498 121.223 0.077 0.000 2.525 263 L HA 0.097 4.436 4.340 -0.001 0.000 0.278 263 L C -1.662 175.211 176.870 0.005 0.000 1.218 263 L CA -0.556 54.273 54.840 -0.018 0.000 0.878 263 L CB 0.082 42.025 42.059 -0.194 0.000 1.127 263 L HN 0.081 nan 8.230 nan 0.000 0.492 264 P HA 0.129 nan 4.420 nan 0.000 0.269 264 P C -0.051 177.258 177.300 0.014 0.000 1.215 264 P CA 0.334 63.437 63.100 0.004 0.000 0.780 264 P CB 0.458 32.151 31.700 -0.013 0.000 0.898 265 G N 2.166 110.979 108.800 0.022 0.000 2.363 265 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.286 265 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.286 265 G C 0.379 175.311 174.900 0.052 0.000 0.975 265 G CA -0.115 44.988 45.100 0.004 0.000 1.309 265 G HN 0.574 nan 8.290 nan 0.000 0.491 266 Q N -0.192 119.672 119.800 0.106 0.000 2.103 266 Q HA 0.163 4.502 4.340 -0.001 0.000 0.219 266 Q C 0.939 177.075 176.000 0.228 0.000 0.784 266 Q CA 0.365 56.342 55.803 0.290 0.000 1.014 266 Q CB 0.349 29.357 28.738 0.450 0.000 1.183 266 Q HN 0.921 nan 8.270 nan 0.000 0.469 267 E N 1.220 121.414 120.200 -0.010 0.000 2.722 267 E HA -0.224 4.126 4.350 -0.001 0.000 0.265 267 E C 1.197 177.846 176.600 0.083 0.000 1.081 267 E CA 0.537 56.917 56.400 -0.033 0.000 0.781 267 E CB -1.183 28.403 29.700 -0.191 0.000 1.372 267 E HN 0.348 nan 8.360 nan 0.000 0.423 268 I N -0.721 119.911 120.570 0.103 0.000 2.151 268 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 268 I C 1.760 177.947 176.117 0.116 0.000 1.080 268 I CA 2.616 63.974 61.300 0.098 0.000 1.339 268 I CB -1.341 36.711 38.000 0.087 0.000 1.039 268 I HN 0.127 nan 8.210 nan 0.000 0.409 269 D N 0.193 120.644 120.400 0.085 0.000 2.349 269 D HA 0.026 4.665 4.640 -0.001 0.000 0.214 269 D C 0.591 176.924 176.300 0.056 0.000 1.063 269 D CA -0.105 53.940 54.000 0.075 0.000 0.847 269 D CB -0.119 40.719 40.800 0.063 0.000 0.933 269 D HN 0.107 nan 8.370 nan 0.000 0.513 270 K N 0.919 121.346 120.400 0.044 0.000 2.368 270 K HA 0.339 4.659 4.320 -0.001 0.000 0.282 270 K C 1.103 177.731 176.600 0.045 0.000 1.035 270 K CA 0.027 56.328 56.287 0.024 0.000 0.973 270 K CB 1.378 33.874 32.500 -0.007 0.000 0.957 270 K HN 0.124 nan 8.250 nan 0.000 0.474 271 A N 3.362 126.201 122.820 0.031 0.000 1.978 271 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 271 A C -0.174 177.465 177.584 0.092 0.000 1.170 271 A CA 1.476 53.548 52.037 0.060 0.000 0.636 271 A CB -0.078 18.924 19.000 0.005 0.000 0.810 271 A HN 0.753 nan 8.150 nan 0.000 0.448 272 D N -1.656 118.770 120.400 0.043 0.000 2.479 272 D HA 0.531 5.171 4.640 -0.001 0.000 0.246 272 D C -0.810 175.599 176.300 0.182 0.000 1.336 272 D CA 0.022 54.083 54.000 0.101 0.000 0.967 272 D CB 1.557 42.309 40.800 -0.080 0.000 1.275 272 D HN 0.101 nan 8.370 nan 0.000 0.577 273 S N 1.016 116.811 115.700 0.158 0.000 2.661 273 S HA 0.366 4.835 4.470 -0.001 0.000 0.285 273 S C 0.050 174.779 174.600 0.214 0.000 1.138 273 S CA -0.561 57.729 58.200 0.151 0.000 0.855 273 S CB 0.696 63.997 63.200 0.168 0.000 1.136 273 S HN 0.471 nan 8.310 nan 0.000 0.484 274 Y N 1.281 121.826 120.300 0.408 0.000 2.200 274 Y HA -0.133 4.416 4.550 -0.001 0.000 0.290 274 Y C 2.713 178.803 175.900 0.316 0.000 1.137 274 Y CA 1.379 59.735 58.100 0.426 0.000 1.163 274 Y CB -0.135 38.538 38.460 0.355 0.000 0.988 274 Y HN 0.571 nan 8.280 nan 0.000 0.518 275 M N 0.963 120.823 119.600 0.433 0.000 2.513 275 M HA -0.260 4.219 4.480 -0.001 0.000 0.256 275 M C -1.001 175.237 176.300 -0.104 0.000 1.061 275 M CA 2.408 57.835 55.300 0.213 0.000 1.065 275 M CB -1.986 30.754 32.600 0.232 0.000 1.279 275 M HN 0.029 nan 8.290 nan 0.000 0.453 276 P HA -0.178 nan 4.420 nan 0.000 0.218 276 P C 0.378 177.124 177.300 -0.924 0.000 1.147 276 P CA 1.630 64.029 63.100 -1.170 0.000 0.827 276 P CB -0.367 30.429 31.700 -1.508 0.000 0.778 277 Y N -1.762 118.413 120.300 -0.208 0.000 2.555 277 Y HA 0.208 4.757 4.550 -0.001 0.000 0.259 277 Y C 1.899 177.744 175.900 -0.091 0.000 1.179 277 Y CA -0.502 57.462 58.100 -0.226 0.000 1.230 277 Y CB -1.011 37.154 38.460 -0.493 0.000 1.146 277 Y HN -0.127 nan 8.280 nan 0.000 0.526 278 L N -2.119 119.161 121.223 0.095 0.000 2.270 278 L HA -0.235 4.105 4.340 -0.001 0.000 0.217 278 L C 1.357 178.273 176.870 0.076 0.000 1.107 278 L CA 1.524 56.441 54.840 0.128 0.000 0.772 278 L CB -0.380 41.765 42.059 0.144 0.000 0.902 278 L HN 0.121 nan 8.230 nan 0.000 0.439 279 I N 0.940 121.541 120.570 0.051 0.000 2.429 279 I HA -0.093 4.076 4.170 -0.001 0.000 0.247 279 I C 1.944 178.080 176.117 0.033 0.000 1.099 279 I CA 1.251 62.573 61.300 0.038 0.000 1.422 279 I CB -1.007 37.021 38.000 0.047 0.000 1.112 279 I HN 0.311 nan 8.210 nan 0.000 0.430 280 D N 0.716 121.129 120.400 0.021 0.000 2.123 280 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 280 D C 1.912 178.237 176.300 0.041 0.000 0.976 280 D CA 0.924 54.912 54.000 -0.019 0.000 0.831 280 D CB -0.147 40.586 40.800 -0.111 0.000 0.974 280 D HN 0.091 nan 8.370 nan 0.000 0.469 281 F N 0.637 120.591 119.950 0.008 0.000 2.604 281 F HA 0.200 4.727 4.527 -0.000 0.000 0.298 281 F C 1.817 177.528 175.800 -0.148 0.000 1.131 281 F CA 0.621 58.591 58.000 -0.050 0.000 1.457 281 F CB -0.768 38.228 39.000 -0.007 0.000 1.095 281 F HN 0.006 nan 8.300 nan 0.000 0.574 282 G N 1.013 109.834 108.800 0.034 0.000 2.333 282 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.296 282 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.296 282 G C 0.859 175.551 174.900 -0.346 0.000 1.059 282 G CA 0.452 45.471 45.100 -0.135 0.000 1.050 282 G HN 0.450 nan 8.290 nan 0.000 0.508 283 L N -0.822 120.272 121.223 -0.214 0.000 2.446 283 L HA 0.328 4.667 4.340 -0.001 0.000 0.219 283 L C 1.396 178.166 176.870 -0.166 0.000 1.116 283 L CA 1.016 55.681 54.840 -0.291 0.000 0.844 283 L CB 0.232 42.291 42.059 0.001 0.000 0.970 283 L HN 0.404 nan 8.230 nan 0.000 0.457 284 S N -1.266 114.374 115.700 -0.100 0.000 2.547 284 S HA 0.389 4.859 4.470 -0.001 0.000 0.281 284 S C 0.526 175.087 174.600 -0.066 0.000 1.118 284 S CA -0.550 57.617 58.200 -0.056 0.000 0.947 284 S CB 1.910 65.110 63.200 0.000 0.000 1.053 284 S HN 0.048 nan 8.310 nan 0.000 0.482 285 S N 2.764 118.424 115.700 -0.067 0.000 2.517 285 S HA 0.247 4.717 4.470 -0.001 0.000 0.214 285 S C 0.195 174.768 174.600 -0.044 0.000 0.991 285 S CA 0.020 58.186 58.200 -0.056 0.000 0.906 285 S CB 0.012 63.178 63.200 -0.058 0.000 0.789 285 S HN 0.576 nan 8.310 nan 0.000 0.513 286 K N 1.948 122.315 120.400 -0.054 0.000 2.790 286 K HA 0.247 4.566 4.320 -0.001 0.000 0.253 286 K C -0.741 175.802 176.600 -0.095 0.000 1.082 286 K CA -0.008 56.241 56.287 -0.064 0.000 1.067 286 K CB 0.964 33.422 32.500 -0.070 0.000 1.284 286 K HN -0.056 nan 8.250 nan 0.000 0.529 287 S N 4.442 120.110 115.700 -0.054 0.000 2.546 287 S HA 0.109 4.578 4.470 -0.001 0.000 0.290 287 S C -1.565 172.940 174.600 -0.158 0.000 1.262 287 S CA -0.735 57.440 58.200 -0.042 0.000 1.083 287 S CB 0.536 63.776 63.200 0.067 0.000 0.859 287 S HN 0.486 nan 8.310 nan 0.000 0.495 288 P HA -0.005 nan 4.420 nan 0.000 0.221 288 P C 0.155 177.184 177.300 -0.452 0.000 1.150 288 P CA 1.004 63.751 63.100 -0.589 0.000 0.800 288 P CB -0.010 30.995 31.700 -1.159 0.000 0.787 289 Y N -0.498 119.772 120.300 -0.049 0.000 2.529 289 Y HA 0.085 4.635 4.550 -0.001 0.000 0.290 289 Y C 1.498 177.414 175.900 0.027 0.000 1.177 289 Y CA -0.147 57.961 58.100 0.013 0.000 1.305 289 Y CB -1.059 37.448 38.460 0.078 0.000 1.047 289 Y HN -0.083 nan 8.280 nan 0.000 0.522 290 S N -0.683 115.073 115.700 0.093 0.000 2.579 290 S HA -0.008 4.462 4.470 -0.001 0.000 0.275 290 S C 1.728 176.356 174.600 0.048 0.000 1.345 290 S CA 0.027 58.266 58.200 0.065 0.000 1.031 290 S CB 1.461 64.673 63.200 0.020 0.000 0.892 290 S HN 0.320 nan 8.310 nan 0.000 0.529 291 S N 1.779 117.483 115.700 0.006 0.000 2.428 291 S HA -0.120 4.350 4.470 -0.001 0.000 0.230 291 S C 1.651 176.220 174.600 -0.051 0.000 1.014 291 S CA 1.023 59.176 58.200 -0.078 0.000 0.957 291 S CB -0.949 62.018 63.200 -0.389 0.000 0.784 291 S HN 1.377 nan 8.310 nan 0.000 0.499 292 V N -1.282 118.611 119.914 -0.035 0.000 3.541 292 V HA 0.462 4.582 4.120 -0.001 0.000 0.267 292 V C 1.438 177.533 176.094 0.000 0.000 1.213 292 V CA 1.078 63.370 62.300 -0.013 0.000 1.149 292 V CB -0.559 31.255 31.823 -0.015 0.000 0.822 292 V HN 0.281 nan 8.190 nan 0.000 0.462 293 K N 1.211 121.611 120.400 -0.000 0.000 2.438 293 K HA 0.389 4.708 4.320 -0.001 0.000 0.205 293 K C 0.170 176.777 176.600 0.011 0.000 1.033 293 K CA 0.053 56.333 56.287 -0.012 0.000 1.089 293 K CB 0.197 32.665 32.500 -0.052 0.000 0.857 293 K HN 0.501 nan 8.250 nan 0.000 0.522 294 N N 0.405 119.146 118.700 0.069 0.000 2.664 294 N HA 0.105 4.844 4.740 -0.001 0.000 0.287 294 N C -2.543 173.128 175.510 0.268 0.000 1.869 294 N CA -0.829 52.312 53.050 0.152 0.000 0.832 294 N CB 1.627 40.202 38.487 0.145 0.000 1.293 294 N HN 0.042 nan 8.380 nan 0.000 0.498 295 P HA 0.014 nan 4.420 nan 0.000 0.219 295 P C 1.327 178.793 177.300 0.277 0.000 1.154 295 P CA 0.731 63.960 63.100 0.215 0.000 0.826 295 P CB 0.532 32.294 31.700 0.102 0.000 0.795 296 A N -0.232 122.711 122.820 0.205 0.000 1.902 296 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 296 A C 2.155 179.953 177.584 0.358 0.000 1.181 296 A CA 1.409 53.563 52.037 0.196 0.000 0.623 296 A CB -1.887 17.173 19.000 0.099 0.000 0.818 296 A HN 0.169 nan 8.150 nan 0.000 0.443 297 F N -0.154 119.950 119.950 0.257 0.000 2.146 297 F HA -0.125 4.401 4.527 -0.000 0.000 0.298 297 F C 2.189 178.247 175.800 0.429 0.000 1.096 297 F CA 2.170 60.383 58.000 0.354 0.000 1.275 297 F CB -0.474 38.682 39.000 0.261 0.000 1.008 297 F HN 0.458 nan 8.300 nan 0.000 0.480 298 H N -0.786 118.504 119.070 0.367 0.000 2.387 298 H HA -0.216 4.339 4.556 -0.001 0.000 0.299 298 H C 2.023 177.430 175.328 0.133 0.000 1.090 298 H CA 2.351 58.530 56.048 0.218 0.000 1.332 298 H CB -0.633 29.286 29.762 0.263 0.000 1.386 298 H HN 0.384 nan 8.280 nan 0.000 0.516 299 F N -0.607 119.410 119.950 0.111 0.000 2.060 299 F HA -0.139 4.387 4.527 -0.001 0.000 0.295 299 F C 2.223 178.045 175.800 0.035 0.000 1.120 299 F CA 1.755 59.791 58.000 0.061 0.000 1.205 299 F CB -0.860 38.230 39.000 0.149 0.000 0.986 299 F HN 0.332 nan 8.300 nan 0.000 0.470 300 W N 1.589 123.026 121.300 0.228 0.000 2.315 300 W HA -0.126 4.534 4.660 -0.000 0.000 0.323 300 W C 2.481 178.925 176.519 -0.126 0.000 1.233 300 W CA 2.807 60.212 57.345 0.101 0.000 1.267 300 W CB -1.191 28.336 29.460 0.112 0.000 1.160 300 W HN 0.133 nan 8.180 nan 0.000 0.474 301 G N -0.401 108.103 108.800 -0.493 0.000 2.505 301 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.220 301 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.220 301 G C 1.370 175.942 174.900 -0.547 0.000 1.145 301 G CA 1.554 46.200 45.100 -0.756 0.000 0.761 301 G HN 0.408 nan 8.290 nan 0.000 0.571 302 Q N -0.681 118.837 119.800 -0.471 0.000 2.123 302 Q HA 0.148 4.488 4.340 -0.001 0.000 0.196 302 Q C 2.374 178.151 176.000 -0.373 0.000 0.958 302 Q CA 0.615 56.172 55.803 -0.411 0.000 0.841 302 Q CB -0.423 28.011 28.738 -0.507 0.000 0.915 302 Q HN 0.379 nan 8.270 nan 0.000 0.455 303 L N 0.067 121.020 121.223 -0.450 0.000 1.989 303 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 303 L C 1.899 178.599 176.870 -0.283 0.000 1.071 303 L CA 2.480 57.106 54.840 -0.357 0.000 0.749 303 L CB -1.255 40.564 42.059 -0.400 0.000 0.890 303 L HN 0.231 nan 8.230 nan 0.000 0.431 304 T N 0.283 114.611 114.554 -0.377 0.000 2.665 304 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 304 T C 1.908 176.374 174.700 -0.389 0.000 1.035 304 T CA 1.722 63.565 62.100 -0.429 0.000 1.151 304 T CB -0.783 67.677 68.868 -0.680 0.000 0.862 304 T HN 0.595 nan 8.240 nan 0.000 0.438 305 A N 1.459 124.070 122.820 -0.350 0.000 1.851 305 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 305 A C 2.265 179.729 177.584 -0.199 0.000 1.195 305 A CA 1.733 53.620 52.037 -0.250 0.000 0.622 305 A CB -1.076 17.855 19.000 -0.115 0.000 0.831 305 A HN 0.401 nan 8.150 nan 0.000 0.444 306 L N -0.726 120.391 121.223 -0.177 0.000 1.978 306 L HA -0.211 4.129 4.340 -0.001 0.000 0.218 306 L C 2.209 178.976 176.870 -0.171 0.000 1.075 306 L CA 2.152 56.904 54.840 -0.147 0.000 0.767 306 L CB -0.780 41.200 42.059 -0.132 0.000 0.890 306 L HN 0.292 nan 8.230 nan 0.000 0.434 307 L N -0.888 120.218 121.223 -0.195 0.000 2.197 307 L HA -0.205 4.135 4.340 -0.001 0.000 0.215 307 L C 1.532 178.265 176.870 -0.228 0.000 1.095 307 L CA 1.302 56.002 54.840 -0.232 0.000 0.764 307 L CB -0.848 41.079 42.059 -0.220 0.000 0.897 307 L HN 0.264 nan 8.230 nan 0.000 0.436 308 L N 0.204 121.299 121.223 -0.214 0.000 2.978 308 L HA 0.229 4.569 4.340 -0.001 0.000 0.239 308 L C 0.453 177.222 176.870 -0.168 0.000 1.293 308 L CA 0.126 54.849 54.840 -0.194 0.000 1.085 308 L CB -0.825 41.069 42.059 -0.275 0.000 1.432 308 L HN 0.224 nan 8.230 nan 0.000 0.512 309 R N -1.838 118.569 120.500 -0.155 0.000 3.878 309 R HA -0.160 4.179 4.340 -0.001 0.000 0.330 309 R C 0.668 176.909 176.300 -0.098 0.000 1.186 309 R CA 0.807 56.833 56.100 -0.123 0.000 0.885 309 R CB -2.714 27.523 30.300 -0.105 0.000 1.377 309 R HN 0.437 nan 8.270 nan 0.000 0.523 310 S N 0.690 116.334 115.700 -0.094 0.000 2.546 310 S HA 0.125 4.595 4.470 -0.001 0.000 0.290 310 S C 1.751 176.338 174.600 -0.022 0.000 1.290 310 S CA 0.627 58.809 58.200 -0.029 0.000 1.069 310 S CB 0.909 64.120 63.200 0.017 0.000 0.846 310 S HN 0.383 nan 8.310 nan 0.000 0.495 311 T N 3.267 117.825 114.554 0.006 0.000 2.821 311 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 311 T C 1.363 176.043 174.700 -0.034 0.000 1.046 311 T CA 1.155 63.246 62.100 -0.016 0.000 1.139 311 T CB -0.262 68.603 68.868 -0.005 0.000 0.871 311 T HN 0.846 nan 8.240 nan 0.000 0.454 312 R N 0.388 120.859 120.500 -0.047 0.000 2.629 312 R HA 0.702 5.042 4.340 -0.001 0.000 0.408 312 R C 1.568 177.788 176.300 -0.134 0.000 1.057 312 R CA 0.195 56.236 56.100 -0.097 0.000 1.119 312 R CB 0.014 30.239 30.300 -0.124 0.000 1.403 312 R HN 0.275 nan 8.270 nan 0.000 0.576 313 A N 2.150 124.903 122.820 -0.112 0.000 2.081 313 A HA -0.057 4.262 4.320 -0.001 0.000 0.214 313 A C 2.092 179.616 177.584 -0.100 0.000 1.158 313 A CA 0.299 52.258 52.037 -0.131 0.000 0.724 313 A CB -0.280 18.641 19.000 -0.132 0.000 0.826 313 A HN 0.489 nan 8.150 nan 0.000 0.463 314 R N -0.613 119.841 120.500 -0.076 0.000 2.237 314 R HA 0.029 4.369 4.340 -0.001 0.000 0.219 314 R C 0.470 176.747 176.300 -0.039 0.000 1.080 314 R CA 1.424 57.490 56.100 -0.055 0.000 0.995 314 R CB -0.329 29.941 30.300 -0.050 0.000 0.875 314 R HN 0.294 nan 8.270 nan 0.000 0.462 315 N N 0.702 119.377 118.700 -0.042 0.000 2.205 315 N HA 0.155 4.894 4.740 -0.001 0.000 0.201 315 N C -0.002 175.504 175.510 -0.008 0.000 1.128 315 N CA 0.403 53.438 53.050 -0.025 0.000 0.867 315 N CB 0.999 39.468 38.487 -0.030 0.000 0.996 315 N HN 0.273 nan 8.380 nan 0.000 0.503 316 A N 1.890 124.702 122.820 -0.014 0.000 2.448 316 A HA 0.208 4.527 4.320 -0.001 0.000 0.239 316 A C 0.613 178.239 177.584 0.070 0.000 1.080 316 A CA -0.071 51.990 52.037 0.039 0.000 0.779 316 A CB 0.315 19.310 19.000 -0.007 0.000 1.026 316 A HN 0.197 nan 8.150 nan 0.000 0.499 317 R N 2.045 122.630 120.500 0.142 0.000 2.338 317 R HA 0.296 4.636 4.340 -0.001 0.000 0.317 317 R C -0.417 175.989 176.300 0.178 0.000 0.968 317 R CA -0.555 55.618 56.100 0.122 0.000 0.849 317 R CB 0.635 30.989 30.300 0.090 0.000 1.128 317 R HN 0.840 nan 8.270 nan 0.000 0.448 318 Q N 4.388 124.278 119.800 0.150 0.000 2.244 318 Q HA 0.130 4.470 4.340 -0.001 0.000 0.276 318 Q C -1.923 174.225 176.000 0.246 0.000 1.122 318 Q CA -1.316 54.621 55.803 0.223 0.000 0.920 318 Q CB 0.469 29.284 28.738 0.129 0.000 1.186 318 Q HN 0.355 nan 8.270 nan 0.000 0.393 319 P HA 0.060 nan 4.420 nan 0.000 0.270 319 P C -1.070 176.353 177.300 0.206 0.000 1.223 319 P CA -0.125 63.109 63.100 0.223 0.000 0.785 319 P CB 0.627 32.467 31.700 0.235 0.000 0.923 320 D N 0.048 120.517 120.400 0.114 0.000 2.332 320 D HA 0.196 4.835 4.640 -0.001 0.000 0.252 320 D C -0.236 176.035 176.300 -0.050 0.000 1.050 320 D CA 0.098 54.151 54.000 0.088 0.000 0.970 320 D CB 0.031 40.869 40.800 0.064 0.000 1.141 320 D HN 0.329 nan 8.370 nan 0.000 0.485 321 D N -0.532 119.801 120.400 -0.111 0.000 2.772 321 D HA -0.163 4.476 4.640 -0.001 0.000 0.233 321 D C -0.116 176.012 176.300 -0.287 0.000 1.143 321 D CA 0.692 54.586 54.000 -0.175 0.000 0.700 321 D CB -1.244 39.507 40.800 -0.083 0.000 1.076 321 D HN 0.400 nan 8.370 nan 0.000 0.430 322 I N -4.694 115.534 120.570 -0.570 0.000 3.540 322 I HA 0.476 4.646 4.170 -0.001 0.000 0.288 322 I C 0.440 176.161 176.117 -0.660 0.000 1.169 322 I CA -0.893 60.080 61.300 -0.544 0.000 1.038 322 I CB 1.208 38.925 38.000 -0.472 0.000 1.338 322 I HN -0.355 nan 8.210 nan 0.000 0.507 323 E N 0.664 120.594 120.200 -0.449 0.000 2.232 323 E HA 0.156 4.506 4.350 -0.001 0.000 0.296 323 E C 0.305 176.741 176.600 -0.273 0.000 1.372 323 E CA -0.230 55.996 56.400 -0.290 0.000 1.527 323 E CB -0.189 29.424 29.700 -0.145 0.000 1.424 323 E HN 0.599 nan 8.360 nan 0.000 0.485 324 Y N 0.300 120.432 120.300 -0.281 0.000 1.977 324 Y HA -0.410 4.139 4.550 -0.000 0.000 0.264 324 Y C 3.005 178.853 175.900 -0.088 0.000 1.167 324 Y CA 1.900 59.769 58.100 -0.386 0.000 1.102 324 Y CB -0.704 37.582 38.460 -0.290 0.000 0.948 324 Y HN 0.363 nan 8.280 nan 0.000 0.489 325 T N -2.008 112.664 114.554 0.197 0.000 2.570 325 T HA -0.345 4.005 4.350 -0.001 0.000 0.266 325 T C 2.162 176.979 174.700 0.194 0.000 1.071 325 T CA 2.437 64.656 62.100 0.198 0.000 1.172 325 T CB -1.030 67.923 68.868 0.142 0.000 0.864 325 T HN 0.357 nan 8.240 nan 0.000 0.421 326 S N 0.132 115.908 115.700 0.127 0.000 2.387 326 S HA -0.047 4.423 4.470 -0.001 0.000 0.230 326 S C 2.056 176.756 174.600 0.167 0.000 1.035 326 S CA 1.135 59.408 58.200 0.122 0.000 1.014 326 S CB -0.607 62.628 63.200 0.059 0.000 0.836 326 S HN 0.428 nan 8.310 nan 0.000 0.466 327 L N 1.342 122.676 121.223 0.185 0.000 2.056 327 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 327 L C 2.614 179.796 176.870 0.520 0.000 1.078 327 L CA 1.918 56.958 54.840 0.334 0.000 0.749 327 L CB -2.156 40.105 42.059 0.336 0.000 0.901 327 L HN 0.363 nan 8.230 nan 0.000 0.433 328 T N -0.920 113.952 114.554 0.530 0.000 2.684 328 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 328 T C 1.850 176.829 174.700 0.466 0.000 1.036 328 T CA 1.921 64.371 62.100 0.584 0.000 1.148 328 T CB -0.377 68.831 68.868 0.566 0.000 0.863 328 T HN 0.332 nan 8.240 nan 0.000 0.436 329 T N 2.247 117.026 114.554 0.374 0.000 2.674 329 T HA -0.031 4.319 4.350 -0.001 0.000 0.265 329 T C 2.485 177.345 174.700 0.268 0.000 1.039 329 T CA 1.225 63.517 62.100 0.319 0.000 1.150 329 T CB -0.776 68.265 68.868 0.288 0.000 0.864 329 T HN 0.443 nan 8.240 nan 0.000 0.427 330 A N 1.601 124.579 122.820 0.263 0.000 1.892 330 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 330 A C 2.647 180.542 177.584 0.517 0.000 1.188 330 A CA 2.161 54.374 52.037 0.293 0.000 0.631 330 A CB -1.518 17.606 19.000 0.206 0.000 0.822 330 A HN 0.537 nan 8.150 nan 0.000 0.447 331 G N -0.597 108.564 108.800 0.601 0.000 2.402 331 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.216 331 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.216 331 G C 1.521 176.530 174.900 0.180 0.000 1.162 331 G CA 0.888 46.224 45.100 0.394 0.000 0.777 331 G HN 0.427 nan 8.290 nan 0.000 0.539 332 L N 0.101 121.453 121.223 0.216 0.000 2.012 332 L HA -0.038 4.302 4.340 -0.001 0.000 0.210 332 L C 2.688 179.629 176.870 0.119 0.000 1.073 332 L CA 1.921 56.830 54.840 0.115 0.000 0.748 332 L CB -0.667 41.490 42.059 0.164 0.000 0.891 332 L HN 0.272 nan 8.230 nan 0.000 0.431 333 L N -0.226 121.107 121.223 0.184 0.000 1.970 333 L HA -0.283 4.057 4.340 -0.001 0.000 0.212 333 L C 2.591 179.481 176.870 0.034 0.000 1.071 333 L CA 2.053 57.014 54.840 0.201 0.000 0.751 333 L CB -1.380 40.781 42.059 0.170 0.000 0.889 333 L HN 0.374 nan 8.230 nan 0.000 0.432 334 Y N 0.633 120.833 120.300 -0.166 0.000 2.193 334 Y HA -0.263 4.287 4.550 -0.000 0.000 0.285 334 Y C 2.321 177.834 175.900 -0.646 0.000 1.166 334 Y CA 1.424 59.092 58.100 -0.721 0.000 1.181 334 Y CB -1.032 37.171 38.460 -0.428 0.000 0.976 334 Y HN 0.318 nan 8.280 nan 0.000 0.520 335 A N -0.426 122.150 122.820 -0.407 0.000 1.858 335 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 335 A C 2.298 179.696 177.584 -0.311 0.000 1.190 335 A CA 1.693 53.492 52.037 -0.397 0.000 0.617 335 A CB -1.758 17.134 19.000 -0.179 0.000 0.827 335 A HN 0.678 nan 8.150 nan 0.000 0.443 336 Y N 0.534 120.634 120.300 -0.333 0.000 2.151 336 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 336 Y C 2.673 178.193 175.900 -0.633 0.000 1.166 336 Y CA 1.611 59.446 58.100 -0.441 0.000 1.163 336 Y CB -0.306 38.033 38.460 -0.203 0.000 0.974 336 Y HN 0.361 nan 8.280 nan 0.000 0.511 337 A N -0.407 121.849 122.820 -0.940 0.000 1.851 337 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 337 A C 2.272 179.383 177.584 -0.788 0.000 1.195 337 A CA 2.431 53.643 52.037 -1.375 0.000 0.622 337 A CB -1.407 16.610 19.000 -1.638 0.000 0.831 337 A HN 0.344 nan 8.150 nan 0.000 0.444 338 V N -0.102 119.381 119.914 -0.718 0.000 2.343 338 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 338 V C 2.808 178.661 176.094 -0.401 0.000 1.051 338 V CA 1.970 63.955 62.300 -0.526 0.000 1.036 338 V CB -1.530 29.909 31.823 -0.640 0.000 0.654 338 V HN 0.638 nan 8.190 nan 0.000 0.451 339 G N -0.915 107.626 108.800 -0.431 0.000 2.432 339 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 339 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 339 G C 1.799 176.441 174.900 -0.429 0.000 1.135 339 G CA 1.127 46.017 45.100 -0.351 0.000 0.767 339 G HN 0.510 nan 8.290 nan 0.000 0.550 340 S N -0.347 115.005 115.700 -0.580 0.000 2.461 340 S HA 0.132 4.601 4.470 -0.001 0.000 0.228 340 S C 0.881 175.322 174.600 -0.264 0.000 1.005 340 S CA 0.751 58.645 58.200 -0.510 0.000 0.942 340 S CB 0.041 62.780 63.200 -0.768 0.000 0.776 340 S HN 0.549 nan 8.310 nan 0.000 0.514 341 S N 0.611 116.190 115.700 -0.201 0.000 2.720 341 S HA 0.773 5.242 4.470 -0.001 0.000 0.278 341 S C -0.771 173.775 174.600 -0.090 0.000 1.172 341 S CA -0.900 57.238 58.200 -0.103 0.000 1.019 341 S CB 1.624 64.808 63.200 -0.026 0.000 1.049 341 S HN 0.242 nan 8.310 nan 0.000 0.483 342 A N 1.955 124.728 122.820 -0.078 0.000 2.290 342 A HA 0.554 4.874 4.320 -0.001 0.000 0.310 342 A C 0.896 178.456 177.584 -0.040 0.000 1.202 342 A CA -0.541 51.458 52.037 -0.064 0.000 0.837 342 A CB 0.369 19.330 19.000 -0.066 0.000 1.139 342 A HN 0.872 nan 8.150 nan 0.000 0.509 343 D N 1.374 121.755 120.400 -0.031 0.000 2.369 343 D HA -0.135 4.505 4.640 -0.001 0.000 0.213 343 D C 0.547 176.833 176.300 -0.022 0.000 0.982 343 D CA 0.657 54.645 54.000 -0.019 0.000 0.931 343 D CB -0.492 40.298 40.800 -0.017 0.000 0.889 343 D HN 0.550 nan 8.370 nan 0.000 0.487 344 L N -0.408 120.798 121.223 -0.028 0.000 4.094 344 L HA -0.191 4.149 4.340 -0.001 0.000 0.466 344 L C 0.369 177.226 176.870 -0.022 0.000 0.991 344 L CA 0.700 55.525 54.840 -0.025 0.000 0.821 344 L CB -0.918 41.127 42.059 -0.023 0.000 1.201 344 L HN 0.049 nan 8.230 nan 0.000 0.757 345 A N 3.335 126.137 122.820 -0.030 0.000 2.384 345 A HA 0.686 5.005 4.320 -0.001 0.000 0.312 345 A C -0.321 177.235 177.584 -0.048 0.000 1.113 345 A CA -0.695 51.321 52.037 -0.035 0.000 0.779 345 A CB 1.049 20.025 19.000 -0.040 0.000 1.307 345 A HN 0.525 nan 8.150 nan 0.000 0.436 346 Q N -0.124 119.643 119.800 -0.054 0.000 2.327 346 Q HA 0.325 4.664 4.340 -0.001 0.000 0.254 346 Q C 0.014 175.934 176.000 -0.132 0.000 0.952 346 Q CA -0.067 55.697 55.803 -0.066 0.000 0.884 346 Q CB 0.663 29.370 28.738 -0.052 0.000 1.224 346 Q HN 0.678 nan 8.270 nan 0.000 0.422 347 Q N 2.710 122.403 119.800 -0.179 0.000 2.477 347 Q HA 0.231 4.571 4.340 -0.001 0.000 0.252 347 Q C -0.538 175.048 176.000 -0.691 0.000 0.869 347 Q CA 0.696 56.230 55.803 -0.450 0.000 0.969 347 Q CB 0.844 29.269 28.738 -0.522 0.000 1.144 347 Q HN 0.565 nan 8.270 nan 0.000 0.577 348 F N 0.758 120.689 119.950 -0.032 0.000 2.563 348 F HA 0.529 5.056 4.527 -0.001 0.000 0.316 348 F C 0.057 175.837 175.800 -0.034 0.000 1.076 348 F CA -1.201 56.781 58.000 -0.032 0.000 0.921 348 F CB 1.825 40.810 39.000 -0.026 0.000 1.209 348 F HN 0.003 nan 8.300 nan 0.000 0.462 349 C N 0.341 119.732 119.300 0.151 0.000 3.080 349 C HA 0.836 5.296 4.460 -0.001 0.000 0.307 349 C C 0.677 175.700 174.990 0.055 0.000 1.311 349 C CA -0.304 58.755 59.018 0.067 0.000 1.533 349 C CB 0.809 28.555 27.740 0.010 0.000 1.970 349 C HN 0.891 nan 8.230 nan 0.000 0.467 350 V N 0.461 120.393 119.914 0.029 0.000 2.804 350 V HA 0.539 4.659 4.120 -0.001 0.000 0.218 350 V C 1.747 177.846 176.094 0.009 0.000 1.159 350 V CA 1.584 63.894 62.300 0.017 0.000 1.223 350 V CB -1.312 30.517 31.823 0.010 0.000 0.917 350 V HN 1.215 nan 8.190 nan 0.000 0.510 351 G N 1.510 110.313 108.800 0.004 0.000 2.641 351 G HA2 0.143 4.102 3.960 -0.001 0.000 0.207 351 G HA3 0.143 4.102 3.960 -0.001 0.000 0.207 351 G C 0.289 175.187 174.900 -0.004 0.000 1.137 351 G CA 0.794 45.895 45.100 0.001 0.000 0.824 351 G HN 0.734 nan 8.290 nan 0.000 0.547 352 D N 0.921 121.319 120.400 -0.002 0.000 2.198 352 D HA 0.414 5.053 4.640 -0.001 0.000 0.247 352 D C -0.914 175.376 176.300 -0.015 0.000 1.010 352 D CA -0.761 53.236 54.000 -0.006 0.000 0.880 352 D CB 1.584 42.386 40.800 0.004 0.000 1.209 352 D HN 0.231 nan 8.370 nan 0.000 0.451 353 N N 0.065 118.747 118.700 -0.031 0.000 2.367 353 N HA 0.205 4.945 4.740 -0.001 0.000 0.278 353 N C -1.235 174.244 175.510 -0.052 0.000 1.117 353 N CA -0.853 52.165 53.050 -0.054 0.000 0.867 353 N CB 1.730 40.157 38.487 -0.100 0.000 1.649 353 N HN 0.483 nan 8.380 nan 0.000 0.479 354 K N 1.052 121.431 120.400 -0.035 0.000 2.322 354 K HA 0.168 4.488 4.320 -0.001 0.000 0.283 354 K C -0.207 176.394 176.600 0.001 0.000 1.042 354 K CA -0.190 56.099 56.287 0.005 0.000 0.958 354 K CB 0.439 32.947 32.500 0.014 0.000 0.984 354 K HN 0.467 nan 8.250 nan 0.000 0.473 355 Y N 2.771 123.066 120.300 -0.009 0.000 2.342 355 Y HA -0.047 4.503 4.550 -0.001 0.000 0.259 355 Y C 1.239 177.133 175.900 -0.011 0.000 1.049 355 Y CA 1.801 59.895 58.100 -0.010 0.000 1.059 355 Y CB 0.285 38.741 38.460 -0.007 0.000 1.026 355 Y HN 0.936 nan 8.280 nan 0.000 0.473 356 T N -2.753 111.937 114.554 0.226 0.000 5.695 356 T HA -0.103 4.247 4.350 -0.001 0.000 0.271 356 T C -1.576 173.161 174.700 0.062 0.000 2.205 356 T CA 0.681 62.844 62.100 0.104 0.000 3.761 356 T CB -2.222 66.692 68.868 0.077 0.000 0.610 356 T HN 0.174 nan 8.240 nan 0.000 0.922 357 P HA 0.270 nan 4.420 nan 0.000 0.256 357 P C 0.697 177.969 177.300 -0.047 0.000 1.335 357 P CA 0.344 63.447 63.100 0.005 0.000 0.808 357 P CB -0.013 31.692 31.700 0.010 0.000 1.305 358 D N -0.559 119.810 120.400 -0.051 0.000 2.183 358 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 358 D C 0.236 176.517 176.300 -0.031 0.000 0.962 358 D CA 1.260 55.225 54.000 -0.057 0.000 0.849 358 D CB 0.394 41.158 40.800 -0.060 0.000 0.978 358 D HN 0.206 nan 8.370 nan 0.000 0.488 359 D N -2.317 118.073 120.400 -0.017 0.000 2.655 359 D HA 0.291 4.931 4.640 -0.001 0.000 0.229 359 D C -0.201 176.095 176.300 -0.006 0.000 1.229 359 D CA -0.401 53.592 54.000 -0.012 0.000 0.807 359 D CB 1.809 42.602 40.800 -0.011 0.000 1.514 359 D HN -0.331 nan 8.370 nan 0.000 0.444 360 S N -0.360 115.335 115.700 -0.008 0.000 2.931 360 S HA 0.242 4.712 4.470 -0.001 0.000 0.251 360 S C -0.227 174.366 174.600 -0.013 0.000 1.078 360 S CA 0.075 58.270 58.200 -0.009 0.000 0.835 360 S CB 0.794 63.989 63.200 -0.008 0.000 0.798 360 S HN 0.573 nan 8.310 nan 0.000 0.495 361 T N 1.127 115.674 114.554 -0.012 0.000 2.841 361 T HA 0.518 4.867 4.350 -0.001 0.000 0.285 361 T C 1.103 175.798 174.700 -0.009 0.000 0.991 361 T CA -0.370 61.723 62.100 -0.012 0.000 0.966 361 T CB 1.726 70.586 68.868 -0.014 0.000 0.962 361 T HN 0.197 nan 8.240 nan 0.000 0.438 362 G N 1.504 110.300 108.800 -0.007 0.000 2.484 362 G HA2 0.293 4.252 3.960 -0.001 0.000 0.215 362 G HA3 0.293 4.252 3.960 -0.001 0.000 0.215 362 G C 1.033 175.929 174.900 -0.005 0.000 1.219 362 G CA 1.056 46.153 45.100 -0.006 0.000 0.791 362 G HN 1.110 nan 8.290 nan 0.000 0.550 363 G N -1.294 107.504 108.800 -0.004 0.000 4.204 363 G HA2 0.080 4.039 3.960 -0.001 0.000 0.198 363 G HA3 0.080 4.039 3.960 -0.001 0.000 0.198 363 G C 0.859 175.758 174.900 -0.001 0.000 0.964 363 G CA 0.341 45.439 45.100 -0.003 0.000 0.914 363 G HN 0.297 nan 8.290 nan 0.000 0.317 364 L N 1.825 123.048 121.223 0.000 0.000 2.948 364 L HA 0.377 4.716 4.340 -0.001 0.000 0.259 364 L C 0.708 177.581 176.870 0.004 0.000 1.136 364 L CA 0.425 55.266 54.840 0.002 0.000 0.959 364 L CB 0.745 42.805 42.059 0.002 0.000 1.370 364 L HN 0.066 nan 8.230 nan 0.000 0.552 365 T N 0.672 115.228 114.554 0.003 0.000 2.853 365 T HA 0.386 4.735 4.350 -0.001 0.000 0.298 365 T C 0.356 175.060 174.700 0.006 0.000 0.978 365 T CA 0.680 62.782 62.100 0.005 0.000 1.152 365 T CB 0.849 69.718 68.868 0.003 0.000 0.914 365 T HN 0.290 nan 8.240 nan 0.000 0.539 366 T N 1.793 116.355 114.554 0.012 0.000 2.663 366 T HA 0.388 4.738 4.350 -0.001 0.000 0.302 366 T C 0.191 174.911 174.700 0.033 0.000 1.523 366 T CA 0.121 62.232 62.100 0.019 0.000 1.011 366 T CB 0.583 69.463 68.868 0.019 0.000 1.841 366 T HN 0.726 nan 8.240 nan 0.000 0.462 367 N N -1.114 117.618 118.700 0.054 0.000 2.938 367 N HA -0.153 4.587 4.740 -0.001 0.000 0.195 367 N C 0.154 175.745 175.510 0.135 0.000 0.990 367 N CA 0.943 54.045 53.050 0.087 0.000 1.020 367 N CB -1.652 36.877 38.487 0.069 0.000 0.986 367 N HN 1.000 nan 8.380 nan 0.000 0.575 368 A N 1.240 124.112 122.820 0.087 0.000 2.313 368 A HA 0.644 4.964 4.320 -0.001 0.000 0.261 368 A C -2.065 175.512 177.584 -0.011 0.000 1.090 368 A CA -0.565 51.507 52.037 0.059 0.000 0.807 368 A CB 0.093 19.090 19.000 -0.004 0.000 1.055 368 A HN 0.291 nan 8.150 nan 0.000 0.492 369 P HA 0.399 nan 4.420 nan 0.000 0.274 369 P C -2.584 174.288 177.300 -0.714 0.000 1.246 369 P CA -1.238 61.341 63.100 -0.868 0.000 0.795 369 P CB -0.530 30.477 31.700 -1.156 0.000 1.006 370 P HA 0.005 nan 4.420 nan 0.000 0.266 370 P C 0.419 177.480 177.300 -0.399 0.000 1.195 370 P CA 0.182 62.897 63.100 -0.642 0.000 0.768 370 P CB 0.220 31.407 31.700 -0.856 0.000 0.838 371 Q N 1.100 120.799 119.800 -0.169 0.000 2.403 371 Q HA 0.184 4.523 4.340 -0.001 0.000 0.203 371 Q C 0.922 176.947 176.000 0.041 0.000 0.932 371 Q CA 0.144 55.912 55.803 -0.059 0.000 0.945 371 Q CB 0.059 28.766 28.738 -0.051 0.000 1.045 371 Q HN 0.486 nan 8.270 nan 0.000 0.511 372 G N 1.174 110.038 108.800 0.106 0.000 2.857 372 G HA2 0.419 4.378 3.960 -0.001 0.000 0.217 372 G HA3 0.419 4.378 3.960 -0.001 0.000 0.217 372 G C -0.183 174.973 174.900 0.427 0.000 1.357 372 G CA -1.017 44.202 45.100 0.197 0.000 1.033 372 G HN 0.116 nan 8.290 nan 0.000 0.571 373 R N -0.112 120.621 120.500 0.389 0.000 2.700 373 R HA 0.224 4.564 4.340 -0.001 0.000 0.399 373 R C -0.677 176.005 176.300 0.636 0.000 1.115 373 R CA -0.410 55.980 56.100 0.483 0.000 1.058 373 R CB 0.668 31.133 30.300 0.274 0.000 1.389 373 R HN 0.367 nan 8.270 nan 0.000 0.582 374 D N 0.767 121.487 120.400 0.533 0.000 2.383 374 D HA -0.001 4.639 4.640 -0.001 0.000 0.252 374 D C 1.382 177.797 176.300 0.191 0.000 1.166 374 D CA 0.038 54.213 54.000 0.292 0.000 0.879 374 D CB 1.483 42.385 40.800 0.169 0.000 1.164 374 D HN -0.155 nan 8.370 nan 0.000 0.462 375 V N 4.290 124.059 119.914 -0.242 0.000 2.255 375 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 375 V C 2.475 178.404 176.094 -0.276 0.000 1.051 375 V CA 1.501 63.353 62.300 -0.746 0.000 1.018 375 V CB -0.647 30.672 31.823 -0.840 0.000 0.641 375 V HN 0.553 nan 8.190 nan 0.000 0.445 376 V N -0.067 119.772 119.914 -0.125 0.000 2.261 376 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 376 V C 2.460 178.576 176.094 0.035 0.000 1.047 376 V CA 2.162 64.437 62.300 -0.041 0.000 1.015 376 V CB -0.861 30.948 31.823 -0.025 0.000 0.642 376 V HN 0.583 nan 8.190 nan 0.000 0.446 377 E N -0.940 119.291 120.200 0.051 0.000 2.070 377 E HA -0.281 4.068 4.350 -0.001 0.000 0.197 377 E C 2.051 178.697 176.600 0.076 0.000 1.004 377 E CA 2.052 58.470 56.400 0.030 0.000 0.805 377 E CB -0.269 29.412 29.700 -0.032 0.000 0.744 377 E HN 0.731 nan 8.360 nan 0.000 0.451 378 W N 1.015 122.382 121.300 0.111 0.000 2.381 378 W HA -0.078 4.582 4.660 -0.000 0.000 0.301 378 W C 2.217 178.937 176.519 0.336 0.000 1.205 378 W CA 0.541 58.037 57.345 0.252 0.000 1.285 378 W CB -0.336 29.311 29.460 0.312 0.000 1.133 378 W HN 0.032 nan 8.180 nan 0.000 0.521 379 L N -0.345 121.098 121.223 0.366 0.000 2.046 379 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 379 L C 2.688 179.754 176.870 0.328 0.000 1.077 379 L CA 1.567 56.586 54.840 0.299 0.000 0.747 379 L CB -1.390 40.732 42.059 0.105 0.000 0.896 379 L HN 0.126 nan 8.230 nan 0.000 0.432 380 G N -0.886 108.055 108.800 0.234 0.000 2.446 380 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.217 380 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.217 380 G C 1.261 176.291 174.900 0.217 0.000 1.168 380 G CA 0.711 45.916 45.100 0.176 0.000 0.771 380 G HN 0.523 nan 8.290 nan 0.000 0.551 381 W N 0.618 121.969 121.300 0.085 0.000 2.355 381 W HA -0.020 4.640 4.660 -0.001 0.000 0.309 381 W C 2.126 178.749 176.519 0.173 0.000 1.206 381 W CA 1.412 58.797 57.345 0.066 0.000 1.284 381 W CB -0.479 28.951 29.460 -0.050 0.000 1.145 381 W HN 0.115 nan 8.180 nan 0.000 0.502 382 F N 1.799 121.934 119.950 0.309 0.000 2.171 382 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 382 F C 2.262 178.042 175.800 -0.033 0.000 1.090 382 F CA 2.319 60.398 58.000 0.131 0.000 1.293 382 F CB -0.707 38.519 39.000 0.376 0.000 1.013 382 F HN -0.016 nan 8.300 nan 0.000 0.486 383 E N -0.085 120.173 120.200 0.097 0.000 2.409 383 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 383 E C 1.411 177.925 176.600 -0.144 0.000 1.024 383 E CA 1.334 57.725 56.400 -0.015 0.000 0.861 383 E CB -0.347 29.397 29.700 0.072 0.000 0.788 383 E HN 0.336 nan 8.360 nan 0.000 0.521 384 D N -0.355 119.909 120.400 -0.226 0.000 2.354 384 D HA 0.008 4.647 4.640 -0.001 0.000 0.209 384 D C 0.165 176.242 176.300 -0.371 0.000 1.015 384 D CA 0.346 54.186 54.000 -0.267 0.000 0.867 384 D CB 0.367 41.017 40.800 -0.250 0.000 0.933 384 D HN 0.166 nan 8.370 nan 0.000 0.520 385 Q N 0.711 120.203 119.800 -0.514 0.000 2.404 385 Q HA 0.233 4.573 4.340 -0.001 0.000 0.368 385 Q C -0.422 175.332 176.000 -0.411 0.000 0.939 385 Q CA -0.265 55.258 55.803 -0.466 0.000 1.099 385 Q CB 0.006 28.403 28.738 -0.569 0.000 1.284 385 Q HN -0.007 nan 8.270 nan 0.000 0.421 386 N N 1.423 119.933 118.700 -0.318 0.000 2.696 386 N HA -0.289 4.450 4.740 -0.001 0.000 0.249 386 N C -0.423 174.902 175.510 -0.308 0.000 1.090 386 N CA 1.123 54.029 53.050 -0.240 0.000 0.716 386 N CB -0.617 37.773 38.487 -0.162 0.000 1.020 386 N HN 0.535 nan 8.380 nan 0.000 0.548 387 R N -2.011 118.143 120.500 -0.577 0.000 4.016 387 R HA -0.224 4.116 4.340 -0.001 0.000 0.385 387 R C 0.187 176.138 176.300 -0.581 0.000 1.158 387 R CA 1.809 57.423 56.100 -0.810 0.000 1.117 387 R CB -1.074 29.167 30.300 -0.099 0.000 1.635 387 R HN 0.455 nan 8.270 nan 0.000 0.560 388 K N 1.987 122.132 120.400 -0.426 0.000 2.281 388 K HA 0.248 4.567 4.320 -0.001 0.000 0.272 388 K C -2.213 174.307 176.600 -0.133 0.000 1.048 388 K CA -1.997 54.198 56.287 -0.154 0.000 0.898 388 K CB 1.071 33.513 32.500 -0.097 0.000 1.128 388 K HN -0.217 nan 8.250 nan 0.000 0.460 389 P HA -0.117 nan 4.420 nan 0.000 0.263 389 P C -0.288 177.043 177.300 0.053 0.000 1.168 389 P CA 0.206 63.401 63.100 0.158 0.000 0.759 389 P CB 0.536 32.386 31.700 0.250 0.000 0.782 390 T N 3.680 118.259 114.554 0.041 0.000 2.897 390 T HA 0.217 4.566 4.350 -0.001 0.000 0.294 390 T C -1.395 173.320 174.700 0.025 0.000 1.004 390 T CA -2.025 60.087 62.100 0.020 0.000 1.106 390 T CB 0.074 68.984 68.868 0.070 0.000 0.949 390 T HN 0.150 nan 8.240 nan 0.000 0.520 391 P HA -0.224 nan 4.420 nan 0.000 0.229 391 P C 0.899 178.227 177.300 0.048 0.000 1.152 391 P CA 1.755 64.880 63.100 0.043 0.000 0.915 391 P CB 0.092 31.818 31.700 0.043 0.000 0.784 392 D N -1.196 119.237 120.400 0.055 0.000 2.084 392 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 392 D C 1.991 178.288 176.300 -0.005 0.000 0.985 392 D CA 1.496 55.539 54.000 0.072 0.000 0.826 392 D CB -0.576 40.316 40.800 0.154 0.000 0.978 392 D HN 0.151 nan 8.370 nan 0.000 0.456 393 M N -1.194 118.243 119.600 -0.272 0.000 2.213 393 M HA -0.091 4.389 4.480 -0.001 0.000 0.263 393 M C 1.858 178.107 176.300 -0.085 0.000 1.062 393 M CA 1.008 56.036 55.300 -0.453 0.000 1.105 393 M CB -0.328 31.736 32.600 -0.892 0.000 1.385 393 M HN -0.012 nan 8.290 nan 0.000 0.417 394 M N 1.109 120.696 119.600 -0.022 0.000 2.065 394 M HA -0.178 4.302 4.480 -0.001 0.000 0.259 394 M C 2.425 178.747 176.300 0.036 0.000 1.071 394 M CA 2.087 57.410 55.300 0.039 0.000 1.109 394 M CB -1.370 31.280 32.600 0.083 0.000 1.313 394 M HN 0.453 nan 8.290 nan 0.000 0.408 395 Q N -0.442 119.394 119.800 0.060 0.000 2.197 395 Q HA -0.213 4.127 4.340 -0.001 0.000 0.207 395 Q C 1.908 177.959 176.000 0.085 0.000 0.984 395 Q CA 1.769 57.614 55.803 0.069 0.000 0.869 395 Q CB -0.706 28.081 28.738 0.081 0.000 0.906 395 Q HN 0.590 nan 8.270 nan 0.000 0.426 396 Y N -0.457 119.827 120.300 -0.028 0.000 2.070 396 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 396 Y C 2.088 177.922 175.900 -0.111 0.000 1.148 396 Y CA 1.863 59.946 58.100 -0.028 0.000 1.125 396 Y CB -0.424 38.065 38.460 0.048 0.000 0.975 396 Y HN 0.242 nan 8.280 nan 0.000 0.492 397 A N 0.202 122.870 122.820 -0.254 0.000 1.902 397 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 397 A C 2.073 179.490 177.584 -0.278 0.000 1.181 397 A CA 1.993 53.725 52.037 -0.508 0.000 0.623 397 A CB -0.803 17.526 19.000 -1.117 0.000 0.818 397 A HN 0.507 nan 8.150 nan 0.000 0.443 398 K N -0.093 120.241 120.400 -0.109 0.000 2.015 398 K HA -0.216 4.103 4.320 -0.001 0.000 0.216 398 K C 2.123 178.675 176.600 -0.080 0.000 1.052 398 K CA 1.940 58.212 56.287 -0.025 0.000 0.937 398 K CB -0.297 32.213 32.500 0.017 0.000 0.719 398 K HN 0.296 nan 8.250 nan 0.000 0.446 399 R N 0.119 120.554 120.500 -0.108 0.000 2.119 399 R HA -0.154 4.186 4.340 -0.001 0.000 0.246 399 R C 2.322 178.514 176.300 -0.180 0.000 1.146 399 R CA 1.653 57.679 56.100 -0.122 0.000 0.962 399 R CB -1.157 29.076 30.300 -0.111 0.000 0.863 399 R HN 0.476 nan 8.270 nan 0.000 0.442 400 A N 0.594 123.238 122.820 -0.294 0.000 1.873 400 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 400 A C 2.354 179.832 177.584 -0.176 0.000 1.186 400 A CA 1.861 53.718 52.037 -0.300 0.000 0.616 400 A CB -0.470 18.259 19.000 -0.451 0.000 0.823 400 A HN 0.228 nan 8.150 nan 0.000 0.442 401 V N -1.410 118.427 119.914 -0.128 0.000 2.878 401 V HA 0.102 4.222 4.120 -0.001 0.000 0.250 401 V C 1.482 177.547 176.094 -0.049 0.000 1.075 401 V CA 0.637 62.898 62.300 -0.065 0.000 1.096 401 V CB -1.459 30.364 31.823 -0.001 0.000 0.724 401 V HN 0.598 nan 8.190 nan 0.000 0.467 402 M N 1.354 120.926 119.600 -0.046 0.000 2.184 402 M HA 0.301 4.781 4.480 -0.001 0.000 0.296 402 M C 1.390 177.662 176.300 -0.046 0.000 1.165 402 M CA 1.025 56.303 55.300 -0.038 0.000 1.175 402 M CB 0.033 32.614 32.600 -0.031 0.000 1.392 402 M HN 0.749 nan 8.290 nan 0.000 0.457 403 S N -1.422 114.255 115.700 -0.037 0.000 2.829 403 S HA -0.170 4.300 4.470 -0.001 0.000 0.267 403 S C -0.162 174.414 174.600 -0.040 0.000 1.293 403 S CA 1.033 59.211 58.200 -0.038 0.000 1.375 403 S CB -2.162 61.012 63.200 -0.043 0.000 1.700 403 S HN 0.724 nan 8.310 nan 0.000 0.668 404 L N 1.846 123.044 121.223 -0.042 0.000 2.380 404 L HA 0.515 4.855 4.340 -0.001 0.000 0.273 404 L C 0.691 177.542 176.870 -0.031 0.000 1.138 404 L CA 0.240 55.057 54.840 -0.039 0.000 0.832 404 L CB 0.903 42.938 42.059 -0.041 0.000 1.124 404 L HN 0.492 nan 8.230 nan 0.000 0.454 405 Q N 0.943 120.726 119.800 -0.029 0.000 2.668 405 Q HA 0.361 4.701 4.340 -0.001 0.000 0.298 405 Q C 0.348 176.335 176.000 -0.023 0.000 1.071 405 Q CA -0.296 55.493 55.803 -0.024 0.000 0.789 405 Q CB 2.125 30.849 28.738 -0.023 0.000 1.497 405 Q HN 0.773 nan 8.270 nan 0.000 0.460 406 G N 1.480 110.268 108.800 -0.020 0.000 2.424 406 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.294 406 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.294 406 G C -0.254 174.635 174.900 -0.019 0.000 0.939 406 G CA 0.661 45.750 45.100 -0.019 0.000 1.143 406 G HN 0.340 nan 8.290 nan 0.000 0.507 407 L N -1.071 120.142 121.223 -0.017 0.000 2.421 407 L HA 0.537 4.877 4.340 -0.001 0.000 0.263 407 L C 1.282 178.147 176.870 -0.009 0.000 1.122 407 L CA -0.807 54.024 54.840 -0.014 0.000 0.804 407 L CB 0.805 42.856 42.059 -0.012 0.000 1.150 407 L HN 0.250 nan 8.230 nan 0.000 0.457 408 R N 1.223 121.720 120.500 -0.005 0.000 2.474 408 R HA 0.212 4.552 4.340 -0.001 0.000 0.295 408 R C -0.630 175.675 176.300 0.008 0.000 0.980 408 R CA -0.836 55.264 56.100 -0.001 0.000 0.934 408 R CB 1.183 31.481 30.300 -0.002 0.000 1.101 408 R HN 0.485 nan 8.270 nan 0.000 0.469 409 E N 3.518 123.724 120.200 0.009 0.000 2.392 409 E HA -0.049 4.301 4.350 -0.001 0.000 0.264 409 E C -0.229 176.384 176.600 0.023 0.000 1.024 409 E CA -0.226 56.183 56.400 0.015 0.000 0.903 409 E CB 0.677 30.385 29.700 0.012 0.000 0.963 409 E HN 0.419 nan 8.360 nan 0.000 0.432 410 K N -0.770 119.649 120.400 0.031 0.000 3.553 410 K HA -0.128 4.192 4.320 -0.001 0.000 0.303 410 K C 0.096 176.726 176.600 0.050 0.000 1.327 410 K CA 1.512 57.823 56.287 0.040 0.000 0.983 410 K CB -2.435 30.087 32.500 0.037 0.000 1.275 410 K HN 0.939 nan 8.250 nan 0.000 0.453 411 T N -2.374 112.207 114.554 0.046 0.000 2.912 411 T HA 0.568 4.918 4.350 -0.001 0.000 0.280 411 T C 1.780 176.516 174.700 0.060 0.000 0.989 411 T CA -0.843 61.284 62.100 0.045 0.000 0.995 411 T CB 1.210 70.092 68.868 0.023 0.000 1.077 411 T HN -0.082 nan 8.240 nan 0.000 0.531 412 I N 0.949 121.538 120.570 0.032 0.000 2.315 412 I HA -0.015 4.154 4.170 -0.001 0.000 0.248 412 I C 2.750 178.898 176.117 0.052 0.000 1.117 412 I CA 1.592 62.903 61.300 0.018 0.000 1.404 412 I CB -1.850 36.080 38.000 -0.117 0.000 1.071 412 I HN 0.969 nan 8.210 nan 0.000 0.419 413 G N 1.417 110.223 108.800 0.010 0.000 2.514 413 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.217 413 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.217 413 G C 1.722 176.631 174.900 0.016 0.000 1.198 413 G CA 1.150 46.250 45.100 -0.001 0.000 0.780 413 G HN 0.250 nan 8.290 nan 0.000 0.565 414 K N -0.365 120.051 120.400 0.028 0.000 2.281 414 K HA -0.092 4.227 4.320 -0.001 0.000 0.203 414 K C 1.937 178.563 176.600 0.045 0.000 1.046 414 K CA 0.992 57.293 56.287 0.024 0.000 0.938 414 K CB -0.469 32.046 32.500 0.025 0.000 0.737 414 K HN 0.537 nan 8.250 nan 0.000 0.458 415 Y N -0.563 119.715 120.300 -0.037 0.000 2.176 415 Y HA -0.052 4.497 4.550 -0.001 0.000 0.291 415 Y C 1.957 177.830 175.900 -0.044 0.000 1.122 415 Y CA 1.567 59.642 58.100 -0.042 0.000 1.128 415 Y CB -0.346 38.107 38.460 -0.012 0.000 1.005 415 Y HN 0.068 nan 8.280 nan 0.000 0.509 416 A N 0.222 122.955 122.820 -0.145 0.000 1.969 416 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 416 A C 2.053 179.590 177.584 -0.080 0.000 1.169 416 A CA 1.819 53.780 52.037 -0.127 0.000 0.635 416 A CB -0.639 18.404 19.000 0.071 0.000 0.810 416 A HN 0.457 nan 8.150 nan 0.000 0.445 417 K N 0.209 120.565 120.400 -0.074 0.000 2.025 417 K HA -0.015 4.305 4.320 -0.001 0.000 0.207 417 K C 2.075 178.617 176.600 -0.096 0.000 1.049 417 K CA 2.048 58.303 56.287 -0.054 0.000 0.933 417 K CB -0.477 32.000 32.500 -0.039 0.000 0.714 417 K HN 0.307 nan 8.250 nan 0.000 0.438 418 S N 0.209 115.819 115.700 -0.150 0.000 2.436 418 S HA -0.055 4.415 4.470 -0.001 0.000 0.228 418 S C 1.639 176.077 174.600 -0.270 0.000 1.014 418 S CA 0.994 59.095 58.200 -0.164 0.000 0.950 418 S CB -0.220 62.905 63.200 -0.126 0.000 0.784 418 S HN 0.399 nan 8.310 nan 0.000 0.504 419 E N 0.815 120.724 120.200 -0.484 0.000 2.072 419 E HA 0.005 4.354 4.350 -0.001 0.000 0.190 419 E C 0.866 177.046 176.600 -0.701 0.000 0.982 419 E CA 1.333 57.273 56.400 -0.767 0.000 0.803 419 E CB -0.088 28.816 29.700 -1.327 0.000 0.755 419 E HN 0.605 nan 8.360 nan 0.000 0.453 420 F N -1.009 118.849 119.950 -0.153 0.000 2.706 420 F HA 0.261 4.787 4.527 -0.001 0.000 0.313 420 F C 0.450 176.205 175.800 -0.076 0.000 1.096 420 F CA -0.471 57.471 58.000 -0.096 0.000 1.219 420 F CB 0.795 39.739 39.000 -0.093 0.000 1.051 420 F HN -0.153 nan 8.300 nan 0.000 0.568 421 D N 2.460 122.888 120.400 0.046 0.000 2.638 421 D HA 0.212 4.852 4.640 -0.001 0.000 0.245 421 D C -0.336 175.962 176.300 -0.004 0.000 1.176 421 D CA 0.068 54.079 54.000 0.019 0.000 0.996 421 D CB -0.219 40.578 40.800 -0.004 0.000 1.012 421 D HN 0.359 nan 8.370 nan 0.000 0.515 422 K N 0.000 120.405 120.400 0.008 0.000 2.780 422 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 422 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 422 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543