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 3pu0_1_C 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 DNKYTPXXXX XXXXTNAPPQ 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 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 V N 1.083 120.996 119.914 -0.001 0.000 2.666 3 V HA 0.681 4.801 4.120 0.001 0.000 0.306 3 V C 0.094 176.188 176.094 -0.001 0.000 1.156 3 V CA -0.178 62.121 62.300 -0.002 0.000 1.274 3 V CB 0.527 32.349 31.823 -0.002 0.000 1.536 3 V HN 0.512 nan 8.190 nan 0.000 0.640 4 T N 0.528 115.082 114.554 -0.001 0.000 4.092 4 T HA 0.326 4.677 4.350 0.001 0.000 0.406 4 T C -1.237 173.462 174.700 -0.000 0.000 0.966 4 T CA -0.154 61.946 62.100 -0.001 0.000 1.018 4 T CB 0.625 69.493 68.868 -0.001 0.000 1.258 4 T HN 0.071 nan 8.240 nan 0.000 0.438 5 V N 5.642 125.556 119.914 -0.000 0.000 2.815 5 V HA 0.869 4.989 4.120 0.001 0.000 0.314 5 V C -0.311 175.783 176.094 0.000 0.000 1.064 5 V CA -0.914 61.386 62.300 0.000 0.000 0.952 5 V CB 2.120 33.943 31.823 0.000 0.000 1.020 5 V HN 0.975 nan 8.190 nan 0.000 0.439 6 K N 1.514 121.915 120.400 0.001 0.000 2.498 6 K HA 0.723 5.043 4.320 0.001 0.000 0.254 6 K C -0.897 175.703 176.600 0.001 0.000 0.933 6 K CA -1.108 55.179 56.287 0.001 0.000 0.806 6 K CB 2.212 34.712 32.500 0.001 0.000 1.301 6 K HN 0.402 nan 8.250 nan 0.000 0.432 7 R N 2.996 123.496 120.500 0.001 0.000 2.446 7 R HA 0.042 4.382 4.340 0.001 0.000 0.314 7 R C 0.909 177.209 176.300 0.001 0.000 1.003 7 R CA -0.124 55.977 56.100 0.001 0.000 1.018 7 R CB -0.116 30.185 30.300 0.001 0.000 0.945 7 R HN 0.919 nan 8.270 nan 0.000 0.419 8 I N 2.534 123.105 120.570 0.001 0.000 3.605 8 I HA 0.044 4.215 4.170 0.001 0.000 0.301 8 I C 0.381 176.499 176.117 0.001 0.000 1.267 8 I CA 0.612 61.912 61.300 0.001 0.000 1.236 8 I CB 0.023 38.023 38.000 0.001 0.000 1.010 8 I HN 0.603 nan 8.210 nan 0.000 0.491 9 I N 2.079 122.650 120.570 0.001 0.000 3.445 9 I HA 0.041 4.212 4.170 0.001 0.000 0.288 9 I C 1.137 177.254 176.117 0.001 0.000 1.198 9 I CA 0.967 62.267 61.300 0.001 0.000 1.417 9 I CB 0.229 38.230 38.000 0.001 0.000 1.205 9 I HN 0.461 nan 8.210 nan 0.000 0.448 10 D N -1.611 118.790 120.400 0.001 0.000 2.535 10 D HA 0.070 4.711 4.640 0.001 0.000 0.229 10 D C 0.231 176.532 176.300 0.001 0.000 1.238 10 D CA -0.275 53.725 54.000 0.001 0.000 0.824 10 D CB -0.870 39.930 40.800 0.001 0.000 1.045 10 D HN 0.074 nan 8.370 nan 0.000 0.500 11 N N 1.182 119.882 118.700 0.001 0.000 2.696 11 N HA -0.172 4.569 4.740 0.001 0.000 0.271 11 N C -0.872 174.638 175.510 0.001 0.000 0.997 11 N CA 1.385 54.435 53.050 0.001 0.000 0.801 11 N CB -0.803 37.684 38.487 0.001 0.000 0.913 11 N HN 0.596 nan 8.380 nan 0.000 0.557 12 T N -2.997 111.557 114.554 0.001 0.000 2.932 12 T HA 0.622 4.973 4.350 0.001 0.000 0.289 12 T C 0.585 175.285 174.700 0.001 0.000 1.039 12 T CA -0.965 61.135 62.100 0.001 0.000 1.024 12 T CB 2.153 71.021 68.868 0.001 0.000 1.090 12 T HN 0.022 nan 8.240 nan 0.000 0.496 13 V N 1.888 121.802 119.914 0.000 0.000 2.614 13 V HA 0.486 4.606 4.120 0.001 0.000 0.291 13 V C 0.215 176.309 176.094 0.000 0.000 1.049 13 V CA -0.787 61.513 62.300 0.000 0.000 1.038 13 V CB 0.370 32.193 31.823 0.000 0.000 0.980 13 V HN 0.929 nan 8.190 nan 0.000 0.481 14 I N 3.610 124.180 120.570 0.000 0.000 2.608 14 I HA 0.546 4.716 4.170 0.001 0.000 0.295 14 I C -0.755 175.362 176.117 0.000 0.000 1.049 14 I CA -0.777 60.524 61.300 0.000 0.000 1.063 14 I CB 2.273 40.273 38.000 0.001 0.000 1.248 14 I HN 0.431 nan 8.210 nan 0.000 0.424 15 V N 7.484 127.398 119.914 -0.000 0.000 2.235 15 V HA 0.294 4.415 4.120 0.001 0.000 0.266 15 V C -2.235 173.859 176.094 -0.000 0.000 1.055 15 V CA -1.480 60.820 62.300 -0.000 0.000 0.844 15 V CB 0.174 31.997 31.823 -0.000 0.000 1.097 15 V HN 0.628 nan 8.190 nan 0.000 0.453 16 P HA 0.041 nan 4.420 nan 0.000 0.253 16 P C -0.211 177.088 177.300 -0.001 0.000 1.170 16 P CA 0.719 63.819 63.100 -0.001 0.000 0.806 16 P CB -0.002 31.698 31.700 -0.001 0.000 0.775 17 K N 3.483 123.883 120.400 -0.001 0.000 2.444 17 K HA 0.860 5.180 4.320 0.001 0.000 0.252 17 K C -0.834 175.765 176.600 -0.002 0.000 0.993 17 K CA -1.256 55.030 56.287 -0.002 0.000 0.847 17 K CB 2.245 34.744 32.500 -0.001 0.000 1.340 17 K HN 0.290 nan 8.250 nan 0.000 0.446 18 L N -1.923 119.299 121.223 -0.002 0.000 2.506 18 L HA 0.574 4.914 4.340 0.001 0.000 0.257 18 L C -2.735 174.134 176.870 -0.002 0.000 0.964 18 L CA -2.073 52.765 54.840 -0.002 0.000 0.836 18 L CB 1.183 43.241 42.059 -0.003 0.000 1.384 18 L HN 0.463 nan 8.230 nan 0.000 0.410 19 P HA 0.126 nan 4.420 nan 0.000 0.261 19 P C -0.254 177.044 177.300 -0.002 0.000 1.158 19 P CA 0.369 63.468 63.100 -0.001 0.000 0.758 19 P CB 0.430 32.130 31.700 -0.000 0.000 0.763 20 A N 3.177 125.996 122.820 -0.002 0.000 2.425 20 A HA 0.300 4.621 4.320 0.001 0.000 0.249 20 A C 0.320 177.903 177.584 -0.003 0.000 1.084 20 A CA -0.138 51.898 52.037 -0.003 0.000 0.781 20 A CB -0.003 18.996 19.000 -0.002 0.000 1.019 20 A HN 0.595 nan 8.150 nan 0.000 0.490 21 N N 0.174 118.871 118.700 -0.005 0.000 2.314 21 N HA 0.535 5.275 4.740 0.001 0.000 0.304 21 N C 0.068 175.575 175.510 -0.005 0.000 1.073 21 N CA -0.385 52.662 53.050 -0.005 0.000 0.822 21 N CB 1.952 40.435 38.487 -0.007 0.000 1.280 21 N HN 0.784 nan 8.380 nan 0.000 0.489 22 E N 0.063 120.260 120.200 -0.005 0.000 3.722 22 E HA 0.161 4.511 4.350 0.001 0.000 0.276 22 E C -1.227 175.369 176.600 -0.008 0.000 0.942 22 E CA -0.046 56.351 56.400 -0.005 0.000 1.088 22 E CB 0.006 29.704 29.700 -0.002 0.000 2.828 22 E HN 0.709 nan 8.360 nan 0.000 0.539 23 D N 1.697 122.093 120.400 -0.007 0.000 6.046 23 D HA -0.152 4.488 4.640 0.001 0.000 0.178 23 D C -2.284 174.006 176.300 -0.017 0.000 1.205 23 D CA 0.056 54.050 54.000 -0.010 0.000 0.863 23 D CB -1.233 39.560 40.800 -0.012 0.000 1.299 23 D HN -0.029 nan 8.370 nan 0.000 0.724 24 P HA 0.109 nan 4.420 nan 0.000 0.271 24 P C 0.414 177.693 177.300 -0.036 0.000 1.238 24 P CA -0.550 62.542 63.100 -0.013 0.000 0.794 24 P CB 0.463 32.167 31.700 0.007 0.000 0.959 25 V N -2.164 117.713 119.914 -0.061 0.000 3.441 25 V HA 0.452 4.572 4.120 0.001 0.000 0.300 25 V C -0.012 176.025 176.094 -0.096 0.000 1.062 25 V CA -0.383 61.834 62.300 -0.139 0.000 1.064 25 V CB 0.299 31.944 31.823 -0.298 0.000 1.197 25 V HN 0.421 nan 8.190 nan 0.000 0.451 26 E N -0.313 119.789 120.200 -0.163 0.000 2.302 26 E HA 0.420 4.771 4.350 0.001 0.000 0.263 26 E C -1.913 174.637 176.600 -0.083 0.000 0.897 26 E CA -0.424 55.949 56.400 -0.044 0.000 0.809 26 E CB 1.693 31.381 29.700 -0.020 0.000 1.270 26 E HN 0.688 nan 8.360 nan 0.000 0.410 27 Y N 2.617 122.932 120.300 0.024 0.000 2.304 27 Y HA 0.111 4.661 4.550 0.001 0.000 0.327 27 Y C -1.199 174.739 175.900 0.064 0.000 1.209 27 Y CA -1.742 56.407 58.100 0.081 0.000 1.299 27 Y CB 0.081 38.608 38.460 0.111 0.000 1.249 27 Y HN 0.454 nan 8.280 nan 0.000 0.519 28 P HA -0.316 nan 4.420 nan 0.000 0.205 28 P C 1.287 178.594 177.300 0.010 0.000 1.181 28 P CA 2.481 65.566 63.100 -0.025 0.000 0.933 28 P CB -0.267 31.433 31.700 0.000 0.000 0.775 29 A N 0.362 123.246 122.820 0.106 0.000 1.896 29 A HA -0.245 4.076 4.320 0.001 0.000 0.220 29 A C 1.528 179.302 177.584 0.316 0.000 1.206 29 A CA 2.529 54.757 52.037 0.319 0.000 0.647 29 A CB -2.010 17.387 19.000 0.662 0.000 0.828 29 A HN 0.193 nan 8.150 nan 0.000 0.455 30 D N -2.248 118.311 120.400 0.265 0.000 2.629 30 D HA 0.104 4.745 4.640 0.001 0.000 0.259 30 D C 0.423 176.851 176.300 0.213 0.000 1.305 30 D CA 0.851 54.971 54.000 0.201 0.000 0.937 30 D CB -0.294 40.604 40.800 0.163 0.000 1.055 30 D HN 0.739 nan 8.370 nan 0.000 0.471 31 Y N -1.944 118.367 120.300 0.019 0.000 2.449 31 Y HA 0.190 4.740 4.550 0.001 0.000 0.283 31 Y C 0.575 176.377 175.900 -0.163 0.000 1.079 31 Y CA -0.329 57.712 58.100 -0.100 0.000 1.099 31 Y CB -0.266 38.077 38.460 -0.195 0.000 1.354 31 Y HN -0.132 nan 8.280 nan 0.000 0.569 32 F N 2.016 122.000 119.950 0.057 0.000 2.802 32 F HA 0.250 4.777 4.527 0.001 0.000 0.302 32 F C 2.216 177.963 175.800 -0.088 0.000 1.211 32 F CA 0.773 58.720 58.000 -0.088 0.000 1.431 32 F CB -0.102 38.938 39.000 0.066 0.000 1.114 32 F HN 0.102 nan 8.300 nan 0.000 0.567 33 R N -0.211 120.308 120.500 0.032 0.000 2.254 33 R HA 0.022 4.363 4.340 0.001 0.000 0.195 33 R C 1.615 177.867 176.300 -0.080 0.000 0.957 33 R CA 0.474 56.582 56.100 0.013 0.000 1.024 33 R CB 0.276 30.598 30.300 0.037 0.000 0.952 33 R HN 0.194 nan 8.270 nan 0.000 0.484 34 K N -0.096 120.171 120.400 -0.222 0.000 2.558 34 K HA 0.078 4.399 4.320 0.001 0.000 0.191 34 K C 0.841 177.278 176.600 -0.271 0.000 1.085 34 K CA 0.363 56.490 56.287 -0.267 0.000 1.163 34 K CB -0.457 31.811 32.500 -0.386 0.000 1.559 34 K HN -0.070 nan 8.250 nan 0.000 0.466 35 S N 0.561 116.002 115.700 -0.431 0.000 2.596 35 S HA 0.038 4.508 4.470 0.001 0.000 0.260 35 S C 0.325 174.814 174.600 -0.184 0.000 1.336 35 S CA 0.206 58.224 58.200 -0.303 0.000 0.993 35 S CB 0.629 63.629 63.200 -0.334 0.000 0.923 35 S HN 0.300 nan 8.310 nan 0.000 0.567 36 K N 0.739 121.111 120.400 -0.046 0.000 2.706 36 K HA 0.285 4.606 4.320 0.001 0.000 0.203 36 K C -0.981 175.680 176.600 0.102 0.000 1.102 36 K CA -0.218 56.138 56.287 0.115 0.000 1.058 36 K CB 0.267 32.816 32.500 0.082 0.000 0.779 36 K HN 0.767 nan 8.250 nan 0.000 0.483 37 E N -0.156 120.053 120.200 0.016 0.000 2.375 37 E HA 0.234 4.585 4.350 0.001 0.000 0.280 37 E C -0.891 175.638 176.600 -0.120 0.000 0.972 37 E CA -1.164 55.216 56.400 -0.033 0.000 0.782 37 E CB 1.001 30.673 29.700 -0.046 0.000 1.229 37 E HN 0.098 nan 8.360 nan 0.000 0.439 38 I N -0.858 119.589 120.570 -0.204 0.000 2.291 38 I HA 0.396 4.567 4.170 0.001 0.000 0.290 38 I C -2.461 173.506 176.117 -0.250 0.000 1.050 38 I CA -2.359 58.770 61.300 -0.284 0.000 1.245 38 I CB 0.813 38.503 38.000 -0.516 0.000 1.405 38 I HN 0.227 nan 8.210 nan 0.000 0.478 39 P HA 0.124 nan 4.420 nan 0.000 0.277 39 P C -0.616 176.383 177.300 -0.501 0.000 1.354 39 P CA -0.040 62.843 63.100 -0.362 0.000 0.891 39 P CB 1.067 32.500 31.700 -0.446 0.000 1.058 40 L N 5.817 126.868 121.223 -0.287 0.000 2.302 40 L HA 0.233 4.573 4.340 0.001 0.000 0.285 40 L C -0.367 176.433 176.870 -0.117 0.000 1.090 40 L CA -0.954 53.777 54.840 -0.182 0.000 0.866 40 L CB -0.078 41.981 42.059 0.001 0.000 1.244 40 L HN 0.279 nan 8.230 nan 0.000 0.435 41 Y N 5.454 125.758 120.300 0.006 0.000 2.573 41 Y HA 0.181 4.731 4.550 0.001 0.000 0.346 41 Y C 0.681 176.568 175.900 -0.021 0.000 1.198 41 Y CA -0.676 57.415 58.100 -0.015 0.000 1.627 41 Y CB -0.489 37.959 38.460 -0.020 0.000 1.457 41 Y HN 0.354 nan 8.280 nan 0.000 0.483 42 I N 4.226 124.853 120.570 0.094 0.000 2.276 42 I HA 0.087 4.257 4.170 0.001 0.000 0.290 42 I C 0.261 176.345 176.117 -0.055 0.000 1.109 42 I CA -0.361 60.944 61.300 0.007 0.000 1.229 42 I CB -0.059 37.922 38.000 -0.032 0.000 1.452 42 I HN 0.548 nan 8.210 nan 0.000 0.497 43 N N 3.533 122.208 118.700 -0.041 0.000 2.188 43 N HA -0.038 4.703 4.740 0.001 0.000 0.253 43 N C 0.394 175.829 175.510 -0.125 0.000 1.260 43 N CA 0.382 53.384 53.050 -0.081 0.000 0.915 43 N CB -0.391 38.047 38.487 -0.082 0.000 0.976 43 N HN 0.428 nan 8.380 nan 0.000 0.424 44 T N 0.888 115.366 114.554 -0.127 0.000 2.294 44 T HA -0.118 4.233 4.350 0.001 0.000 0.612 44 T C -0.402 174.208 174.700 -0.149 0.000 0.952 44 T CA 0.636 62.653 62.100 -0.138 0.000 3.783 44 T CB -1.402 67.360 68.868 -0.177 0.000 1.025 44 T HN 0.357 nan 8.240 nan 0.000 0.240 45 T N 5.283 119.747 114.554 -0.150 0.000 2.910 45 T HA 0.347 4.697 4.350 0.001 0.000 0.323 45 T C 0.723 175.362 174.700 -0.101 0.000 1.091 45 T CA -1.015 60.983 62.100 -0.169 0.000 0.960 45 T CB 1.047 69.778 68.868 -0.228 0.000 1.024 45 T HN 0.244 nan 8.240 nan 0.000 0.509 46 K N 1.545 121.908 120.400 -0.062 0.000 4.447 46 K HA 0.552 4.873 4.320 0.001 0.000 0.186 46 K C 0.600 177.196 176.600 -0.007 0.000 1.136 46 K CA -0.567 55.712 56.287 -0.014 0.000 1.893 46 K CB -0.323 32.202 32.500 0.042 0.000 2.651 46 K HN 0.395 nan 8.250 nan 0.000 0.552 47 S N 0.181 115.893 115.700 0.020 0.000 2.521 47 S HA 0.310 4.780 4.470 0.001 0.000 0.295 47 S C 0.520 175.112 174.600 -0.014 0.000 1.098 47 S CA -0.612 57.586 58.200 -0.005 0.000 0.999 47 S CB 0.872 64.063 63.200 -0.016 0.000 1.034 47 S HN 0.320 nan 8.310 nan 0.000 0.483 48 L N 4.945 126.163 121.223 -0.010 0.000 1.994 48 L HA 0.060 4.401 4.340 0.001 0.000 0.208 48 L C 2.258 179.079 176.870 -0.082 0.000 1.071 48 L CA 2.245 57.083 54.840 -0.003 0.000 0.745 48 L CB -1.341 40.742 42.059 0.041 0.000 0.892 48 L HN 0.754 nan 8.230 nan 0.000 0.431 49 S N -0.295 115.355 115.700 -0.084 0.000 2.383 49 S HA -0.192 4.279 4.470 0.001 0.000 0.229 49 S C 1.562 176.034 174.600 -0.213 0.000 1.030 49 S CA 1.378 59.502 58.200 -0.127 0.000 1.002 49 S CB -0.509 62.636 63.200 -0.091 0.000 0.829 49 S HN 0.539 nan 8.310 nan 0.000 0.467 50 D N 1.370 121.640 120.400 -0.217 0.000 2.097 50 D HA -0.018 4.622 4.640 0.001 0.000 0.195 50 D C 1.903 177.831 176.300 -0.621 0.000 0.989 50 D CA 0.807 54.570 54.000 -0.395 0.000 0.827 50 D CB -0.323 40.344 40.800 -0.221 0.000 0.966 50 D HN 0.258 nan 8.370 nan 0.000 0.456 51 L N 0.213 121.264 121.223 -0.287 0.000 1.994 51 L HA -0.126 4.215 4.340 0.001 0.000 0.208 51 L C 2.538 179.194 176.870 -0.358 0.000 1.071 51 L CA 1.054 55.811 54.840 -0.139 0.000 0.745 51 L CB -0.405 41.666 42.059 0.021 0.000 0.892 51 L HN -0.011 nan 8.230 nan 0.000 0.431 52 R N 0.196 120.381 120.500 -0.525 0.000 2.178 52 R HA -0.234 4.107 4.340 0.001 0.000 0.257 52 R C 2.050 178.147 176.300 -0.340 0.000 1.163 52 R CA 1.873 57.599 56.100 -0.622 0.000 0.981 52 R CB -0.560 29.500 30.300 -0.400 0.000 0.878 52 R HN 0.479 nan 8.270 nan 0.000 0.454 53 G N -0.602 108.001 108.800 -0.328 0.000 2.424 53 G HA2 -0.245 3.716 3.960 0.001 0.000 0.214 53 G HA3 -0.245 3.716 3.960 0.001 0.000 0.214 53 G C 0.898 175.717 174.900 -0.136 0.000 1.202 53 G CA 0.623 45.578 45.100 -0.243 0.000 0.793 53 G HN 0.322 nan 8.290 nan 0.000 0.534 54 Y N 1.197 121.437 120.300 -0.100 0.000 2.181 54 Y HA -0.200 4.351 4.550 0.001 0.000 0.284 54 Y C 3.067 178.877 175.900 -0.151 0.000 1.179 54 Y CA 1.207 59.206 58.100 -0.168 0.000 1.179 54 Y CB -0.946 37.336 38.460 -0.297 0.000 0.973 54 Y HN 0.183 nan 8.280 nan 0.000 0.519 55 V N -3.386 116.553 119.914 0.041 0.000 2.426 55 V HA -0.151 3.969 4.120 0.001 0.000 0.242 55 V C 2.016 178.128 176.094 0.030 0.000 1.036 55 V CA 1.016 63.340 62.300 0.039 0.000 1.044 55 V CB -1.554 30.316 31.823 0.078 0.000 0.688 55 V HN 0.265 nan 8.190 nan 0.000 0.462 56 Y N 1.692 121.939 120.300 -0.088 0.000 2.069 56 Y HA -0.342 4.208 4.550 0.001 0.000 0.278 56 Y C 2.699 178.580 175.900 -0.032 0.000 1.175 56 Y CA 2.855 60.915 58.100 -0.067 0.000 1.134 56 Y CB -0.370 38.045 38.460 -0.074 0.000 0.965 56 Y HN 0.315 nan 8.280 nan 0.000 0.498 57 Q N -0.520 119.397 119.800 0.194 0.000 1.994 57 Q HA 0.024 4.364 4.340 0.001 0.000 0.198 57 Q C 2.627 178.638 176.000 0.018 0.000 0.976 57 Q CA 1.700 57.570 55.803 0.112 0.000 0.828 57 Q CB -1.067 27.746 28.738 0.125 0.000 0.894 57 Q HN 0.582 nan 8.270 nan 0.000 0.432 58 G N 0.598 109.414 108.800 0.027 0.000 2.550 58 G HA2 -0.301 3.659 3.960 0.001 0.000 0.222 58 G HA3 -0.301 3.659 3.960 0.001 0.000 0.222 58 G C 1.300 176.210 174.900 0.017 0.000 1.113 58 G CA 1.118 46.226 45.100 0.014 0.000 0.748 58 G HN 0.273 nan 8.290 nan 0.000 0.585 59 L N -0.107 121.110 121.223 -0.010 0.000 1.973 59 L HA 0.019 4.359 4.340 0.001 0.000 0.208 59 L C 1.566 178.391 176.870 -0.075 0.000 1.073 59 L CA 0.990 55.813 54.840 -0.028 0.000 0.746 59 L CB -0.325 41.682 42.059 -0.088 0.000 0.891 59 L HN 0.115 nan 8.230 nan 0.000 0.433 60 K N 1.542 121.861 120.400 -0.135 0.000 2.609 60 K HA -0.039 4.282 4.320 0.001 0.000 0.216 60 K C -0.376 176.207 176.600 -0.028 0.000 0.994 60 K CA 0.325 56.557 56.287 -0.092 0.000 1.191 60 K CB -0.892 31.552 32.500 -0.094 0.000 1.056 60 K HN 0.413 nan 8.250 nan 0.000 0.253 61 S N -2.562 113.131 115.700 -0.011 0.000 2.816 61 S HA 0.078 4.549 4.470 0.001 0.000 0.282 61 S C 0.162 174.777 174.600 0.026 0.000 0.867 61 S CA -0.771 57.436 58.200 0.012 0.000 0.886 61 S CB -0.047 63.162 63.200 0.015 0.000 1.115 61 S HN 0.325 nan 8.310 nan 0.000 0.485 62 G N 1.409 110.227 108.800 0.030 0.000 3.266 62 G HA2 0.393 4.353 3.960 0.001 0.000 0.238 62 G HA3 0.393 4.353 3.960 0.001 0.000 0.238 62 G C -0.014 174.914 174.900 0.045 0.000 1.076 62 G CA 0.224 45.346 45.100 0.037 0.000 1.804 62 G HN 1.556 nan 8.290 nan 0.000 0.600 63 N N -1.872 116.864 118.700 0.059 0.000 4.383 63 N HA 0.306 5.046 4.740 0.001 0.000 0.183 63 N C -1.783 173.774 175.510 0.078 0.000 1.040 63 N CA -0.695 52.395 53.050 0.066 0.000 1.126 63 N CB 1.190 39.702 38.487 0.040 0.000 1.593 63 N HN 0.187 nan 8.380 nan 0.000 0.856 64 V N 0.587 120.575 119.914 0.123 0.000 2.852 64 V HA 0.693 4.814 4.120 0.001 0.000 0.300 64 V C -0.861 175.320 176.094 0.145 0.000 1.205 64 V CA -0.540 61.827 62.300 0.111 0.000 0.940 64 V CB 1.987 33.907 31.823 0.162 0.000 1.047 64 V HN 0.943 nan 8.190 nan 0.000 0.429 65 S N 5.290 121.057 115.700 0.111 0.000 2.488 65 S HA 0.154 4.624 4.470 0.001 0.000 0.278 65 S C 1.122 175.779 174.600 0.096 0.000 1.259 65 S CA 0.265 58.557 58.200 0.154 0.000 1.061 65 S CB 0.584 63.954 63.200 0.283 0.000 0.910 65 S HN 0.981 nan 8.310 nan 0.000 0.491 66 I N 6.512 127.093 120.570 0.020 0.000 2.185 66 I HA -0.201 3.970 4.170 0.001 0.000 0.246 66 I C 1.412 177.442 176.117 -0.145 0.000 1.088 66 I CA 1.793 62.972 61.300 -0.201 0.000 1.347 66 I CB -0.378 37.514 38.000 -0.180 0.000 1.041 66 I HN 0.824 nan 8.210 nan 0.000 0.415 67 I N -0.124 120.413 120.570 -0.055 0.000 2.700 67 I HA -0.253 3.917 4.170 0.001 0.000 0.261 67 I C 2.208 178.256 176.117 -0.114 0.000 1.219 67 I CA 1.395 62.646 61.300 -0.082 0.000 1.463 67 I CB -0.949 36.991 38.000 -0.099 0.000 1.092 67 I HN 0.299 nan 8.210 nan 0.000 0.452 68 H N -0.662 118.375 119.070 -0.055 0.000 2.317 68 H HA -0.049 4.508 4.556 0.001 0.000 0.304 68 H C 2.381 177.722 175.328 0.021 0.000 1.067 68 H CA 1.796 57.843 56.048 -0.003 0.000 1.352 68 H CB -0.330 29.444 29.762 0.019 0.000 1.398 68 H HN 0.145 nan 8.280 nan 0.000 0.510 69 V N 1.127 121.083 119.914 0.070 0.000 2.380 69 V HA -0.323 3.798 4.120 0.001 0.000 0.251 69 V C 1.532 177.616 176.094 -0.017 0.000 1.063 69 V CA 2.286 64.572 62.300 -0.022 0.000 1.055 69 V CB -0.445 31.154 31.823 -0.374 0.000 0.657 69 V HN 0.502 nan 8.190 nan 0.000 0.455 70 N N 0.334 119.007 118.700 -0.045 0.000 2.025 70 N HA -0.181 4.560 4.740 0.001 0.000 0.194 70 N C 1.977 177.517 175.510 0.050 0.000 1.044 70 N CA 1.992 55.053 53.050 0.018 0.000 0.851 70 N CB -0.358 38.137 38.487 0.014 0.000 1.036 70 N HN 0.558 nan 8.380 nan 0.000 0.422 71 S N 0.562 116.283 115.700 0.035 0.000 2.370 71 S HA -0.189 4.282 4.470 0.001 0.000 0.226 71 S C 1.720 176.407 174.600 0.144 0.000 1.033 71 S CA 0.888 59.109 58.200 0.035 0.000 1.011 71 S CB -0.665 62.517 63.200 -0.030 0.000 0.852 71 S HN 0.449 nan 8.310 nan 0.000 0.457 72 Y N 2.044 122.360 120.300 0.027 0.000 2.128 72 Y HA -0.218 4.333 4.550 0.001 0.000 0.284 72 Y C 2.062 177.980 175.900 0.031 0.000 1.154 72 Y CA 1.194 59.313 58.100 0.032 0.000 1.149 72 Y CB -0.259 38.216 38.460 0.025 0.000 0.976 72 Y HN 0.139 nan 8.280 nan 0.000 0.505 73 L N -0.726 120.411 121.223 -0.144 0.000 1.989 73 L HA -0.294 4.047 4.340 0.001 0.000 0.211 73 L C 2.442 179.285 176.870 -0.046 0.000 1.071 73 L CA 1.743 56.431 54.840 -0.253 0.000 0.749 73 L CB -0.992 40.981 42.059 -0.143 0.000 0.890 73 L HN 0.332 nan 8.230 nan 0.000 0.431 74 Y N 1.007 121.232 120.300 -0.126 0.000 2.139 74 Y HA -0.290 4.261 4.550 0.001 0.000 0.282 74 Y C 2.233 178.048 175.900 -0.142 0.000 1.179 74 Y CA 1.364 59.291 58.100 -0.287 0.000 1.161 74 Y CB -0.943 37.281 38.460 -0.394 0.000 0.970 74 Y HN 0.133 nan 8.280 nan 0.000 0.511 75 G N -0.396 108.543 108.800 0.231 0.000 2.679 75 G HA2 -0.345 3.616 3.960 0.001 0.000 0.217 75 G HA3 -0.345 3.616 3.960 0.001 0.000 0.217 75 G C 1.879 176.866 174.900 0.146 0.000 1.267 75 G CA 1.747 46.974 45.100 0.212 0.000 0.799 75 G HN 0.623 nan 8.290 nan 0.000 0.606 76 A N -0.144 122.719 122.820 0.072 0.000 2.019 76 A HA 0.226 4.547 4.320 0.001 0.000 0.219 76 A C 1.630 179.231 177.584 0.028 0.000 1.164 76 A CA 0.719 52.784 52.037 0.047 0.000 0.644 76 A CB -0.258 18.703 19.000 -0.066 0.000 0.805 76 A HN 0.360 nan 8.150 nan 0.000 0.449 77 L N -0.297 120.921 121.223 -0.008 0.000 2.657 77 L HA 0.295 4.636 4.340 0.001 0.000 0.239 77 L C -0.149 176.736 176.870 0.025 0.000 1.215 77 L CA -0.115 54.720 54.840 -0.009 0.000 1.161 77 L CB 0.253 42.280 42.059 -0.053 0.000 1.436 77 L HN 0.099 nan 8.230 nan 0.000 0.414 78 K N 0.064 120.474 120.400 0.016 0.000 2.706 78 K HA 0.060 4.381 4.320 0.001 0.000 0.203 78 K C -0.074 176.530 176.600 0.006 0.000 1.102 78 K CA -0.338 55.947 56.287 -0.003 0.000 1.058 78 K CB 0.398 32.911 32.500 0.021 0.000 0.779 78 K HN 0.304 nan 8.250 nan 0.000 0.483 79 D N 1.670 122.081 120.400 0.018 0.000 2.552 79 D HA -0.133 4.508 4.640 0.001 0.000 0.274 79 D C 0.764 177.042 176.300 -0.037 0.000 1.406 79 D CA 0.127 54.155 54.000 0.046 0.000 1.311 79 D CB 0.158 41.035 40.800 0.129 0.000 1.146 79 D HN 0.064 nan 8.370 nan 0.000 0.541 80 I N 1.438 122.006 120.570 -0.004 0.000 2.623 80 I HA -0.251 3.920 4.170 0.001 0.000 0.261 80 I C 1.161 177.295 176.117 0.028 0.000 1.204 80 I CA 0.610 61.905 61.300 -0.008 0.000 1.444 80 I CB -0.457 37.560 38.000 0.030 0.000 1.094 80 I HN 0.211 nan 8.210 nan 0.000 0.451 81 R N 1.525 122.073 120.500 0.079 0.000 3.924 81 R HA 0.151 4.491 4.340 0.001 0.000 0.279 81 R C 0.374 176.709 176.300 0.059 0.000 0.562 81 R CA 0.793 56.987 56.100 0.158 0.000 1.007 81 R CB -1.219 29.362 30.300 0.468 0.000 0.920 81 R HN 0.403 nan 8.270 nan 0.000 0.332 82 G N 2.582 111.323 108.800 -0.097 0.000 1.974 82 G HA2 0.123 4.083 3.960 0.001 0.000 0.303 82 G HA3 0.123 4.083 3.960 0.001 0.000 0.303 82 G C -1.177 173.577 174.900 -0.244 0.000 2.080 82 G CA -0.978 43.767 45.100 -0.591 0.000 0.896 82 G HN 0.200 nan 8.290 nan 0.000 0.514 83 K N 2.043 122.394 120.400 -0.081 0.000 2.257 83 K HA 0.343 4.663 4.320 0.001 0.000 0.270 83 K C 0.718 177.472 176.600 0.257 0.000 1.098 83 K CA -0.509 55.842 56.287 0.106 0.000 0.943 83 K CB 1.307 33.856 32.500 0.082 0.000 1.316 83 K HN 0.459 nan 8.250 nan 0.000 0.447 84 L N 4.822 126.229 121.223 0.307 0.000 2.652 84 L HA -0.049 4.292 4.340 0.001 0.000 0.284 84 L C 0.468 177.422 176.870 0.140 0.000 1.204 84 L CA 0.136 55.149 54.840 0.288 0.000 1.105 84 L CB -0.054 42.179 42.059 0.291 0.000 1.393 84 L HN 0.728 nan 8.230 nan 0.000 0.452 85 D N 3.133 123.593 120.400 0.100 0.000 2.644 85 D HA -0.008 4.633 4.640 0.001 0.000 0.252 85 D C 0.301 176.601 176.300 -0.001 0.000 1.254 85 D CA 0.219 54.246 54.000 0.045 0.000 0.884 85 D CB 0.488 41.310 40.800 0.036 0.000 1.034 85 D HN 0.504 nan 8.370 nan 0.000 0.473 86 K N -0.993 119.406 120.400 -0.001 0.000 1.833 86 K HA 0.187 4.508 4.320 0.001 0.000 0.253 86 K C -1.025 175.582 176.600 0.012 0.000 0.656 86 K CA -0.741 55.530 56.287 -0.027 0.000 0.463 86 K CB 0.823 33.260 32.500 -0.105 0.000 1.873 86 K HN -0.149 nan 8.250 nan 0.000 0.599 87 D N -1.313 119.089 120.400 0.003 0.000 2.712 87 D HA 0.486 5.126 4.640 0.001 0.000 0.252 87 D C -1.495 174.893 176.300 0.148 0.000 1.123 87 D CA 0.045 54.088 54.000 0.072 0.000 1.109 87 D CB 1.391 42.223 40.800 0.053 0.000 1.313 87 D HN 0.280 nan 8.370 nan 0.000 0.629 88 W N 0.935 122.210 121.300 -0.041 0.000 3.105 88 W HA 0.277 4.938 4.660 0.001 0.000 0.295 88 W C -1.406 175.077 176.519 -0.059 0.000 1.099 88 W CA -0.585 56.721 57.345 -0.066 0.000 1.184 88 W CB -0.139 29.281 29.460 -0.067 0.000 0.909 88 W HN 0.100 nan 8.180 nan 0.000 0.315 89 S N 1.212 117.053 115.700 0.235 0.000 2.837 89 S HA 0.851 5.321 4.470 0.001 0.000 0.314 89 S C -0.621 173.992 174.600 0.022 0.000 1.098 89 S CA -0.635 57.600 58.200 0.058 0.000 0.903 89 S CB 2.222 65.436 63.200 0.023 0.000 1.310 89 S HN 0.381 nan 8.310 nan 0.000 0.581 90 S N -0.407 115.260 115.700 -0.055 0.000 2.462 90 S HA 0.280 4.751 4.470 0.001 0.000 0.334 90 S C -1.018 173.540 174.600 -0.071 0.000 0.733 90 S CA -0.570 57.549 58.200 -0.134 0.000 0.766 90 S CB -1.124 62.019 63.200 -0.096 0.000 1.105 90 S HN 0.845 nan 8.310 nan 0.000 0.505 91 F N 2.542 122.411 119.950 -0.135 0.000 2.840 91 F HA -0.206 4.321 4.527 0.001 0.000 0.310 91 F C 1.627 177.296 175.800 -0.220 0.000 0.688 91 F CA 1.383 59.243 58.000 -0.232 0.000 1.286 91 F CB -1.401 37.235 39.000 -0.607 0.000 1.612 91 F HN 1.524 nan 8.300 nan 0.000 0.335 92 G N -0.696 108.091 108.800 -0.022 0.000 2.376 92 G HA2 -0.269 3.692 3.960 0.001 0.000 0.208 92 G HA3 -0.269 3.692 3.960 0.001 0.000 0.208 92 G C 0.035 174.925 174.900 -0.016 0.000 1.032 92 G CA -0.309 44.788 45.100 -0.006 0.000 0.641 92 G HN 0.234 nan 8.290 nan 0.000 0.503 93 I N 3.494 124.036 120.570 -0.047 0.000 2.587 93 I HA 0.224 4.395 4.170 0.001 0.000 0.284 93 I C 0.349 176.455 176.117 -0.018 0.000 1.134 93 I CA -0.556 60.734 61.300 -0.017 0.000 1.410 93 I CB 0.400 38.402 38.000 0.003 0.000 1.392 93 I HN 0.198 nan 8.210 nan 0.000 0.545 94 N N 7.398 126.089 118.700 -0.016 0.000 2.493 94 N HA 0.426 5.166 4.740 0.001 0.000 0.275 94 N C 0.609 176.079 175.510 -0.067 0.000 1.186 94 N CA -0.267 52.769 53.050 -0.023 0.000 0.978 94 N CB 1.859 40.349 38.487 0.004 0.000 1.184 94 N HN 0.483 nan 8.380 nan 0.000 0.487 95 I N -1.354 119.162 120.570 -0.090 0.000 4.779 95 I HA 0.300 4.470 4.170 0.001 0.000 0.339 95 I C 0.652 176.763 176.117 -0.011 0.000 1.293 95 I CA -0.108 61.087 61.300 -0.175 0.000 1.324 95 I CB 0.927 38.548 38.000 -0.632 0.000 1.424 95 I HN 0.605 nan 8.210 nan 0.000 0.489 96 G N 1.188 110.038 108.800 0.083 0.000 2.347 96 G HA2 0.296 4.256 3.960 0.001 0.000 0.303 96 G HA3 0.296 4.256 3.960 0.001 0.000 0.303 96 G C -1.777 173.210 174.900 0.145 0.000 1.481 96 G CA -0.692 44.491 45.100 0.139 0.000 0.914 96 G HN -0.108 nan 8.290 nan 0.000 0.638 97 K N -0.468 120.003 120.400 0.118 0.000 2.307 97 K HA 0.846 5.167 4.320 0.001 0.000 0.239 97 K C 0.729 177.385 176.600 0.094 0.000 1.083 97 K CA -0.040 56.304 56.287 0.096 0.000 0.913 97 K CB 1.689 34.230 32.500 0.068 0.000 1.322 97 K HN 1.177 nan 8.250 nan 0.000 0.514 98 A N 0.309 123.171 122.820 0.069 0.000 2.565 98 A HA 0.335 4.656 4.320 0.001 0.000 0.237 98 A C 1.134 178.758 177.584 0.067 0.000 1.053 98 A CA 1.287 53.360 52.037 0.060 0.000 0.755 98 A CB -1.319 17.706 19.000 0.041 0.000 0.980 98 A HN 0.890 nan 8.150 nan 0.000 0.506 99 G N 1.569 110.412 108.800 0.072 0.000 2.674 99 G HA2 -0.315 3.646 3.960 0.001 0.000 0.236 99 G HA3 -0.315 3.646 3.960 0.001 0.000 0.236 99 G C 0.408 175.360 174.900 0.088 0.000 1.178 99 G CA 0.625 45.768 45.100 0.072 0.000 0.721 99 G HN 1.085 nan 8.290 nan 0.000 0.515 100 D N 1.774 122.230 120.400 0.093 0.000 3.041 100 D HA 0.101 4.742 4.640 0.001 0.000 0.207 100 D C 0.501 176.874 176.300 0.123 0.000 1.077 100 D CA 1.619 55.681 54.000 0.104 0.000 0.782 100 D CB 0.346 41.218 40.800 0.119 0.000 1.169 100 D HN 0.264 nan 8.370 nan 0.000 0.517 101 T N 2.720 117.337 114.554 0.104 0.000 2.867 101 T HA 0.675 5.026 4.350 0.001 0.000 0.282 101 T C 0.085 174.858 174.700 0.122 0.000 1.000 101 T CA -0.562 61.600 62.100 0.104 0.000 1.042 101 T CB 0.557 69.469 68.868 0.073 0.000 0.973 101 T HN 0.347 nan 8.240 nan 0.000 0.465 102 I N -0.262 120.398 120.570 0.150 0.000 2.908 102 I HA 0.813 4.984 4.170 0.001 0.000 0.300 102 I C -0.078 176.163 176.117 0.208 0.000 1.385 102 I CA -1.311 60.097 61.300 0.180 0.000 1.004 102 I CB 1.923 40.074 38.000 0.252 0.000 1.309 102 I HN 0.705 nan 8.210 nan 0.000 0.449 103 G N 2.393 111.254 108.800 0.101 0.000 2.597 103 G HA2 0.599 4.559 3.960 0.001 0.000 0.317 103 G HA3 0.599 4.559 3.960 0.001 0.000 0.317 103 G C 0.480 175.193 174.900 -0.312 0.000 1.230 103 G CA -0.958 44.077 45.100 -0.109 0.000 0.996 103 G HN 0.750 nan 8.290 nan 0.000 0.490 104 I N -0.953 119.074 120.570 -0.904 0.000 2.399 104 I HA -0.158 4.012 4.170 0.001 0.000 0.254 104 I C 1.275 176.945 176.117 -0.745 0.000 1.146 104 I CA 1.431 62.078 61.300 -1.089 0.000 1.412 104 I CB -0.129 37.058 38.000 -1.356 0.000 1.076 104 I HN 0.279 nan 8.210 nan 0.000 0.432 105 F N -0.050 119.704 119.950 -0.327 0.000 2.639 105 F HA 0.110 4.637 4.527 0.001 0.000 0.300 105 F C 0.914 176.614 175.800 -0.167 0.000 1.109 105 F CA -0.226 57.612 58.000 -0.269 0.000 1.335 105 F CB -0.050 38.712 39.000 -0.397 0.000 1.014 105 F HN -0.048 nan 8.300 nan 0.000 0.537 106 D N 1.381 121.772 120.400 -0.016 0.000 2.644 106 D HA 0.070 4.710 4.640 0.001 0.000 0.252 106 D C 0.232 176.499 176.300 -0.056 0.000 1.254 106 D CA 0.666 54.659 54.000 -0.013 0.000 0.884 106 D CB 0.107 40.908 40.800 0.001 0.000 1.034 106 D HN 0.244 nan 8.370 nan 0.000 0.473 107 L N -0.858 120.330 121.223 -0.059 0.000 3.059 107 L HA 0.130 4.471 4.340 0.001 0.000 0.298 107 L C -0.142 176.666 176.870 -0.102 0.000 1.304 107 L CA -0.476 54.291 54.840 -0.120 0.000 0.855 107 L CB 0.780 42.718 42.059 -0.202 0.000 1.266 107 L HN -0.222 nan 8.230 nan 0.000 0.572 108 V N -0.742 119.148 119.914 -0.041 0.000 5.851 108 V HA -0.209 3.912 4.120 0.001 0.000 0.335 108 V C 0.504 176.585 176.094 -0.021 0.000 0.546 108 V CA 0.831 63.106 62.300 -0.040 0.000 1.140 108 V CB -1.646 30.127 31.823 -0.083 0.000 1.294 108 V HN 0.640 nan 8.190 nan 0.000 0.532 109 S N 3.590 119.307 115.700 0.028 0.000 2.499 109 S HA 0.766 5.236 4.470 0.001 0.000 0.275 109 S C -0.095 174.533 174.600 0.048 0.000 1.257 109 S CA -0.398 57.834 58.200 0.053 0.000 1.050 109 S CB 0.581 63.858 63.200 0.129 0.000 0.937 109 S HN 0.529 nan 8.310 nan 0.000 0.490 110 L N 3.375 124.639 121.223 0.068 0.000 2.211 110 L HA 0.730 5.070 4.340 0.001 0.000 0.259 110 L C -0.219 176.734 176.870 0.137 0.000 1.031 110 L CA -1.137 53.780 54.840 0.129 0.000 0.877 110 L CB 1.823 44.042 42.059 0.267 0.000 1.457 110 L HN 0.553 nan 8.230 nan 0.000 0.466 111 K N -0.725 119.736 120.400 0.101 0.000 2.495 111 K HA 0.865 5.185 4.320 0.001 0.000 0.268 111 K C -1.214 175.348 176.600 -0.063 0.000 1.008 111 K CA -0.034 56.260 56.287 0.012 0.000 0.882 111 K CB 2.713 35.182 32.500 -0.051 0.000 1.443 111 K HN 0.764 nan 8.250 nan 0.000 0.447 112 A N 1.021 123.781 122.820 -0.101 0.000 5.274 112 A HA 0.371 4.691 4.320 0.001 0.000 0.127 112 A C -1.205 176.306 177.584 -0.121 0.000 1.033 112 A CA -0.769 51.175 52.037 -0.155 0.000 1.722 112 A CB -0.333 18.494 19.000 -0.287 0.000 2.569 112 A HN 0.522 nan 8.150 nan 0.000 1.155 113 L N 0.998 122.145 121.223 -0.127 0.000 2.489 113 L HA 0.094 4.434 4.340 0.001 0.000 0.285 113 L C 0.093 176.912 176.870 -0.086 0.000 1.259 113 L CA 0.076 54.856 54.840 -0.100 0.000 0.828 113 L CB 0.001 42.004 42.059 -0.094 0.000 1.094 113 L HN 0.617 nan 8.230 nan 0.000 0.524 114 D N 0.448 120.804 120.400 -0.074 0.000 2.349 114 D HA 0.088 4.729 4.640 0.001 0.000 0.214 114 D C 0.891 177.150 176.300 -0.067 0.000 1.063 114 D CA 0.205 54.164 54.000 -0.069 0.000 0.847 114 D CB 0.395 41.160 40.800 -0.057 0.000 0.933 114 D HN 0.677 nan 8.370 nan 0.000 0.513 115 G N 1.254 110.013 108.800 -0.067 0.000 2.358 115 G HA2 0.418 4.379 3.960 0.001 0.000 0.273 115 G HA3 0.418 4.379 3.960 0.001 0.000 0.273 115 G C 0.189 175.038 174.900 -0.085 0.000 1.215 115 G CA -0.180 44.883 45.100 -0.062 0.000 0.910 115 G HN 0.050 nan 8.290 nan 0.000 0.467 116 V N 1.529 121.395 119.914 -0.081 0.000 2.925 116 V HA 0.664 4.784 4.120 0.001 0.000 0.311 116 V C 0.561 176.619 176.094 -0.059 0.000 1.104 116 V CA -1.016 61.219 62.300 -0.109 0.000 0.954 116 V CB 1.438 33.180 31.823 -0.135 0.000 1.022 116 V HN 0.600 nan 8.190 nan 0.000 0.427 117 L N 0.840 122.058 121.223 -0.007 0.000 2.255 117 L HA 0.524 4.865 4.340 0.001 0.000 0.196 117 L C -1.235 175.568 176.870 -0.111 0.000 1.202 117 L CA -0.310 54.515 54.840 -0.026 0.000 0.819 117 L CB -1.747 40.315 42.059 0.006 0.000 1.006 117 L HN 0.467 nan 8.230 nan 0.000 0.480 118 P HA 0.199 nan 4.420 nan 0.000 0.277 118 P C -1.627 175.544 177.300 -0.214 0.000 1.271 118 P CA -0.297 62.643 63.100 -0.266 0.000 0.795 118 P CB 0.385 31.875 31.700 -0.349 0.000 1.101 119 D N -1.179 119.252 120.400 0.052 0.000 2.646 119 D HA 0.412 5.053 4.640 0.001 0.000 0.245 119 D C 0.746 177.209 176.300 0.271 0.000 1.099 119 D CA -0.444 53.644 54.000 0.147 0.000 0.849 119 D CB 1.551 42.391 40.800 0.065 0.000 1.448 119 D HN 0.569 nan 8.370 nan 0.000 0.489 120 G N 1.446 110.408 108.800 0.270 0.000 2.690 120 G HA2 -0.319 3.641 3.960 0.001 0.000 0.334 120 G HA3 -0.319 3.641 3.960 0.001 0.000 0.334 120 G C 0.015 174.937 174.900 0.038 0.000 1.250 120 G CA 0.575 45.756 45.100 0.136 0.000 0.994 120 G HN 0.724 nan 8.290 nan 0.000 0.549 121 V N 1.472 121.389 119.914 0.005 0.000 2.352 121 V HA 0.467 4.587 4.120 0.001 0.000 0.253 121 V C 1.120 177.199 176.094 -0.024 0.000 1.083 121 V CA 1.078 63.343 62.300 -0.058 0.000 0.993 121 V CB 0.980 32.781 31.823 -0.038 0.000 1.111 121 V HN 0.761 nan 8.190 nan 0.000 0.490 122 S N 4.317 119.965 115.700 -0.086 0.000 3.324 122 S HA 0.120 4.591 4.470 0.001 0.000 0.229 122 S C 0.074 174.657 174.600 -0.028 0.000 1.417 122 S CA -0.265 57.944 58.200 0.015 0.000 1.211 122 S CB -1.030 62.248 63.200 0.130 0.000 1.157 122 S HN 0.899 nan 8.310 nan 0.000 0.491 123 D N 0.497 120.876 120.400 -0.035 0.000 4.303 123 D HA -0.136 4.505 4.640 0.001 0.000 0.230 123 D C 0.583 176.831 176.300 -0.086 0.000 1.172 123 D CA 0.665 54.639 54.000 -0.042 0.000 1.001 123 D CB -0.873 39.918 40.800 -0.015 0.000 0.641 123 D HN 0.501 nan 8.370 nan 0.000 0.296 124 A N 2.464 125.235 122.820 -0.081 0.000 2.259 124 A HA -0.114 4.206 4.320 0.001 0.000 0.212 124 A C 2.154 179.670 177.584 -0.114 0.000 1.178 124 A CA 1.818 53.796 52.037 -0.099 0.000 0.734 124 A CB -0.303 18.654 19.000 -0.072 0.000 0.774 124 A HN 0.804 nan 8.150 nan 0.000 0.481 125 S N -0.039 115.589 115.700 -0.120 0.000 2.393 125 S HA -0.209 4.261 4.470 0.001 0.000 0.234 125 S C 1.241 175.727 174.600 -0.189 0.000 1.064 125 S CA 0.864 58.978 58.200 -0.143 0.000 1.088 125 S CB -0.460 62.648 63.200 -0.154 0.000 0.939 125 S HN 0.501 nan 8.310 nan 0.000 0.448 126 R N 2.507 122.856 120.500 -0.253 0.000 2.370 126 R HA 0.314 4.654 4.340 0.001 0.000 0.309 126 R C 0.527 176.742 176.300 -0.142 0.000 1.059 126 R CA 0.238 56.174 56.100 -0.274 0.000 0.981 126 R CB 0.337 30.429 30.300 -0.347 0.000 0.972 126 R HN 0.497 nan 8.270 nan 0.000 0.437 127 T N 0.146 114.645 114.554 -0.091 0.000 2.771 127 T HA -0.005 4.345 4.350 0.001 0.000 0.290 127 T C 1.184 175.893 174.700 0.015 0.000 1.005 127 T CA -0.141 61.941 62.100 -0.031 0.000 0.944 127 T CB 0.764 69.624 68.868 -0.012 0.000 1.147 127 T HN 0.529 nan 8.240 nan 0.000 0.534 128 S N 0.699 116.423 115.700 0.040 0.000 2.786 128 S HA 0.265 4.735 4.470 0.001 0.000 0.223 128 S C 0.769 175.455 174.600 0.143 0.000 0.956 128 S CA -0.037 58.212 58.200 0.081 0.000 0.961 128 S CB -1.267 61.975 63.200 0.070 0.000 0.784 128 S HN 0.797 nan 8.310 nan 0.000 0.519 129 A N 1.570 124.491 122.820 0.168 0.000 2.752 129 A HA 0.308 4.629 4.320 0.001 0.000 0.292 129 A C 0.674 178.522 177.584 0.440 0.000 1.597 129 A CA 0.019 52.233 52.037 0.295 0.000 1.241 129 A CB -0.316 18.843 19.000 0.265 0.000 1.061 129 A HN 0.629 nan 8.150 nan 0.000 0.576 130 D N 0.644 121.264 120.400 0.366 0.000 2.640 130 D HA -0.051 4.590 4.640 0.001 0.000 0.120 130 D C 0.705 177.158 176.300 0.254 0.000 1.354 130 D CA 0.246 54.406 54.000 0.266 0.000 1.528 130 D CB -0.487 40.441 40.800 0.213 0.000 1.963 130 D HN 0.259 nan 8.370 nan 0.000 0.191 131 D N -0.393 120.154 120.400 0.246 0.000 2.408 131 D HA -0.076 4.564 4.640 0.001 0.000 0.248 131 D C 0.946 177.472 176.300 0.377 0.000 1.122 131 D CA 0.859 55.018 54.000 0.264 0.000 0.964 131 D CB 0.191 41.128 40.800 0.228 0.000 0.884 131 D HN 0.020 nan 8.370 nan 0.000 0.524 132 K N -0.680 119.950 120.400 0.383 0.000 2.306 132 K HA 0.108 4.428 4.320 0.001 0.000 0.200 132 K C 1.547 178.454 176.600 0.511 0.000 1.083 132 K CA 0.591 57.113 56.287 0.392 0.000 0.959 132 K CB 0.042 32.763 32.500 0.368 0.000 0.994 132 K HN 0.426 nan 8.250 nan 0.000 0.492 133 W N -1.032 120.432 121.300 0.272 0.000 3.330 133 W HA 0.197 4.858 4.660 0.001 0.000 0.194 133 W C 0.972 177.662 176.519 0.285 0.000 1.041 133 W CA -0.260 57.245 57.345 0.267 0.000 1.399 133 W CB -0.558 29.002 29.460 0.165 0.000 0.694 133 W HN -0.241 nan 8.180 nan 0.000 0.832 134 L N 2.726 123.396 121.223 -0.922 0.000 2.083 134 L HA -0.042 4.299 4.340 0.001 0.000 0.209 134 L C -0.478 176.240 176.870 -0.254 0.000 1.083 134 L CA 2.190 56.547 54.840 -0.805 0.000 0.752 134 L CB -2.108 39.614 42.059 -0.561 0.000 0.899 134 L HN -0.156 nan 8.230 nan 0.000 0.433 135 P HA -0.183 nan 4.420 nan 0.000 0.216 135 P C 2.098 179.297 177.300 -0.168 0.000 1.153 135 P CA 1.134 64.011 63.100 -0.373 0.000 0.848 135 P CB -0.017 31.306 31.700 -0.628 0.000 0.787 136 L N -1.949 119.344 121.223 0.117 0.000 1.990 136 L HA -0.262 4.078 4.340 0.001 0.000 0.213 136 L C 2.502 179.544 176.870 0.286 0.000 1.072 136 L CA 1.827 56.897 54.840 0.383 0.000 0.755 136 L CB -0.914 41.510 42.059 0.608 0.000 0.889 136 L HN -0.090 nan 8.230 nan 0.000 0.432 137 Y N 0.413 120.785 120.300 0.121 0.000 2.014 137 Y HA -0.368 4.183 4.550 0.001 0.000 0.272 137 Y C 2.415 178.393 175.900 0.130 0.000 1.164 137 Y CA 2.377 60.535 58.100 0.096 0.000 1.114 137 Y CB -0.566 37.888 38.460 -0.010 0.000 0.961 137 Y HN 0.130 nan 8.280 nan 0.000 0.489 138 L N -0.709 120.664 121.223 0.250 0.000 2.051 138 L HA -0.318 4.023 4.340 0.001 0.000 0.214 138 L C 2.414 179.492 176.870 0.347 0.000 1.076 138 L CA 1.639 56.646 54.840 0.277 0.000 0.758 138 L CB -0.703 41.419 42.059 0.105 0.000 0.890 138 L HN 0.331 nan 8.230 nan 0.000 0.433 139 L N -1.022 120.338 121.223 0.229 0.000 2.023 139 L HA -0.069 4.271 4.340 0.001 0.000 0.205 139 L C 2.736 179.813 176.870 0.346 0.000 1.073 139 L CA 1.325 56.327 54.840 0.269 0.000 0.745 139 L CB -1.277 40.876 42.059 0.156 0.000 0.900 139 L HN 0.265 nan 8.230 nan 0.000 0.435 140 G N 0.401 109.366 108.800 0.276 0.000 2.545 140 G HA2 -0.287 3.674 3.960 0.001 0.000 0.222 140 G HA3 -0.287 3.674 3.960 0.001 0.000 0.222 140 G C 1.647 176.678 174.900 0.219 0.000 1.126 140 G CA 1.036 46.302 45.100 0.278 0.000 0.754 140 G HN 0.255 nan 8.290 nan 0.000 0.583 141 L N -1.072 120.234 121.223 0.139 0.000 2.131 141 L HA -0.071 4.270 4.340 0.001 0.000 0.210 141 L C 2.490 179.610 176.870 0.418 0.000 1.092 141 L CA 1.186 56.087 54.840 0.102 0.000 0.759 141 L CB -0.427 41.535 42.059 -0.162 0.000 0.903 141 L HN 0.430 nan 8.230 nan 0.000 0.435 142 Y N 0.749 121.302 120.300 0.421 0.000 2.151 142 Y HA -0.378 4.173 4.550 0.001 0.000 0.284 142 Y C 2.903 178.968 175.900 0.275 0.000 1.166 142 Y CA 1.681 60.039 58.100 0.431 0.000 1.163 142 Y CB -0.014 38.676 38.460 0.382 0.000 0.974 142 Y HN 0.047 nan 8.280 nan 0.000 0.511 143 R N -0.046 120.491 120.500 0.062 0.000 2.070 143 R HA -0.161 4.180 4.340 0.001 0.000 0.233 143 R C 1.950 178.263 176.300 0.022 0.000 1.137 143 R CA 2.168 58.223 56.100 -0.075 0.000 0.945 143 R CB -0.555 29.766 30.300 0.034 0.000 0.845 143 R HN 0.335 nan 8.270 nan 0.000 0.430 144 V N 0.436 120.446 119.914 0.160 0.000 2.720 144 V HA -0.112 4.008 4.120 0.001 0.000 0.256 144 V C 2.318 178.524 176.094 0.186 0.000 1.082 144 V CA 1.752 64.178 62.300 0.210 0.000 1.101 144 V CB -0.918 31.081 31.823 0.292 0.000 0.693 144 V HN 0.644 nan 8.190 nan 0.000 0.479 145 G N 0.093 109.003 108.800 0.183 0.000 2.422 145 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 145 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 145 G C 1.772 176.674 174.900 0.003 0.000 1.146 145 G CA 0.461 45.590 45.100 0.048 0.000 0.769 145 G HN 0.432 nan 8.290 nan 0.000 0.547 146 R N -0.338 120.154 120.500 -0.013 0.000 2.189 146 R HA 0.035 4.376 4.340 0.001 0.000 0.218 146 R C 1.492 177.793 176.300 0.001 0.000 1.074 146 R CA 0.457 56.541 56.100 -0.027 0.000 0.991 146 R CB -0.371 29.867 30.300 -0.103 0.000 0.883 146 R HN 0.300 nan 8.270 nan 0.000 0.457 147 T N -0.408 114.162 114.554 0.027 0.000 2.701 147 T HA -0.017 4.334 4.350 0.001 0.000 0.303 147 T C 0.919 175.675 174.700 0.093 0.000 1.030 147 T CA 0.063 62.194 62.100 0.051 0.000 1.010 147 T CB 1.143 70.061 68.868 0.082 0.000 1.007 147 T HN 0.047 nan 8.240 nan 0.000 0.532 148 Q N -0.169 119.674 119.800 0.072 0.000 2.577 148 Q HA 0.289 4.630 4.340 0.001 0.000 0.242 148 Q C 0.160 176.241 176.000 0.135 0.000 0.818 148 Q CA 0.648 56.514 55.803 0.106 0.000 0.962 148 Q CB 0.477 29.236 28.738 0.035 0.000 1.272 148 Q HN 0.600 nan 8.270 nan 0.000 0.593 149 M N 0.307 119.733 119.600 -0.291 0.000 2.849 149 M HA 0.359 4.839 4.480 0.001 0.000 0.299 149 M C -1.911 173.230 176.300 -1.931 0.000 1.223 149 M CA -2.069 52.849 55.300 -0.637 0.000 0.856 149 M CB -0.403 32.029 32.600 -0.279 0.000 1.680 149 M HN -0.288 nan 8.290 nan 0.000 0.506 150 P HA -0.168 nan 4.420 nan 0.000 0.233 150 P C 0.850 177.874 177.300 -0.460 0.000 1.157 150 P CA 1.262 63.951 63.100 -0.685 0.000 0.764 150 P CB -0.231 31.398 31.700 -0.119 0.000 0.798 151 E N -0.892 118.963 120.200 -0.575 0.000 2.285 151 E HA -0.178 4.173 4.350 0.001 0.000 0.194 151 E C 1.321 177.837 176.600 -0.140 0.000 0.997 151 E CA 0.547 56.791 56.400 -0.260 0.000 0.845 151 E CB -0.184 29.393 29.700 -0.205 0.000 0.782 151 E HN 0.306 nan 8.360 nan 0.000 0.491 152 Y N -0.069 120.255 120.300 0.040 0.000 2.070 152 Y HA -0.094 4.457 4.550 0.001 0.000 0.280 152 Y C 2.168 178.114 175.900 0.076 0.000 1.148 152 Y CA 0.962 59.097 58.100 0.059 0.000 1.125 152 Y CB -1.042 37.448 38.460 0.050 0.000 0.975 152 Y HN -0.131 nan 8.280 nan 0.000 0.492 153 R N 0.561 121.353 120.500 0.488 0.000 2.280 153 R HA -0.009 4.331 4.340 0.001 0.000 0.207 153 R C 1.979 178.373 176.300 0.157 0.000 1.043 153 R CA 0.933 57.200 56.100 0.278 0.000 1.006 153 R CB -0.286 30.171 30.300 0.263 0.000 0.885 153 R HN 0.452 nan 8.270 nan 0.000 0.467 154 K N 0.241 120.710 120.400 0.115 0.000 2.044 154 K HA -0.015 4.305 4.320 0.001 0.000 0.204 154 K C 1.627 178.294 176.600 0.111 0.000 1.045 154 K CA 1.315 57.648 56.287 0.077 0.000 0.951 154 K CB 0.032 32.547 32.500 0.024 0.000 0.738 154 K HN -0.199 nan 8.250 nan 0.000 0.443 155 K N 0.429 120.902 120.400 0.121 0.000 2.103 155 K HA -0.064 4.256 4.320 0.001 0.000 0.207 155 K C 1.950 178.681 176.600 0.219 0.000 1.048 155 K CA 1.363 57.750 56.287 0.167 0.000 0.930 155 K CB -0.218 32.368 32.500 0.143 0.000 0.716 155 K HN 0.197 nan 8.250 nan 0.000 0.444 156 L N -0.273 121.063 121.223 0.188 0.000 2.034 156 L HA -0.071 4.270 4.340 0.001 0.000 0.203 156 L C 2.338 179.290 176.870 0.137 0.000 1.074 156 L CA 1.105 56.047 54.840 0.169 0.000 0.748 156 L CB -0.246 41.926 42.059 0.189 0.000 0.905 156 L HN 0.294 nan 8.230 nan 0.000 0.439 157 M N -0.226 119.444 119.600 0.117 0.000 2.146 157 M HA -0.318 4.163 4.480 0.001 0.000 0.256 157 M C 1.449 177.796 176.300 0.079 0.000 1.075 157 M CA 2.277 57.626 55.300 0.081 0.000 1.082 157 M CB -0.300 32.336 32.600 0.061 0.000 1.355 157 M HN 0.323 nan 8.290 nan 0.000 0.402 158 D N -0.516 119.945 120.400 0.102 0.000 2.137 158 D HA 0.003 4.644 4.640 0.001 0.000 0.202 158 D C 1.683 178.001 176.300 0.031 0.000 0.970 158 D CA 1.470 55.532 54.000 0.103 0.000 0.837 158 D CB -0.638 40.261 40.800 0.166 0.000 0.981 158 D HN 0.535 nan 8.370 nan 0.000 0.475 159 G N 0.680 109.496 108.800 0.026 0.000 3.186 159 G HA2 0.148 4.108 3.960 0.001 0.000 0.214 159 G HA3 0.148 4.108 3.960 0.001 0.000 0.214 159 G C 1.167 175.981 174.900 -0.144 0.000 1.222 159 G CA 0.278 45.175 45.100 -0.338 0.000 0.921 159 G HN 0.281 nan 8.290 nan 0.000 0.504 160 L N -2.663 118.562 121.223 0.003 0.000 2.803 160 L HA 0.314 4.654 4.340 0.001 0.000 0.246 160 L C 1.942 178.865 176.870 0.087 0.000 1.100 160 L CA 1.262 56.180 54.840 0.129 0.000 0.919 160 L CB -0.265 41.926 42.059 0.221 0.000 1.285 160 L HN -0.034 nan 8.230 nan 0.000 0.522 161 T N -3.943 110.631 114.554 0.034 0.000 3.148 161 T HA 0.088 4.438 4.350 0.001 0.000 0.253 161 T C 1.419 176.122 174.700 0.006 0.000 1.134 161 T CA 0.625 62.739 62.100 0.024 0.000 1.051 161 T CB -0.788 68.095 68.868 0.024 0.000 0.959 161 T HN 0.427 nan 8.240 nan 0.000 0.525 162 N N 0.797 119.480 118.700 -0.028 0.000 2.395 162 N HA -0.002 4.738 4.740 0.001 0.000 0.175 162 N C 1.510 177.047 175.510 0.045 0.000 1.029 162 N CA 0.650 53.674 53.050 -0.044 0.000 0.897 162 N CB 0.229 38.573 38.487 -0.239 0.000 0.991 162 N HN 0.451 nan 8.380 nan 0.000 0.441 163 Q N -0.161 119.708 119.800 0.113 0.000 2.297 163 Q HA 0.155 4.496 4.340 0.001 0.000 0.203 163 Q C 2.092 178.118 176.000 0.044 0.000 0.931 163 Q CA 0.315 56.234 55.803 0.193 0.000 0.885 163 Q CB -0.500 28.492 28.738 0.424 0.000 0.991 163 Q HN 0.237 nan 8.270 nan 0.000 0.498 164 C N 1.709 121.016 119.300 0.011 0.000 2.397 164 C HA -0.141 4.320 4.460 0.001 0.000 0.286 164 C C 1.330 176.302 174.990 -0.030 0.000 1.308 164 C CA 0.380 59.376 59.018 -0.036 0.000 1.805 164 C CB -1.028 26.704 27.740 -0.014 0.000 1.952 164 C HN 0.345 nan 8.230 nan 0.000 0.518 165 K N 0.660 121.059 120.400 -0.002 0.000 2.315 165 K HA 0.227 4.548 4.320 0.001 0.000 0.291 165 K C 0.627 177.225 176.600 -0.005 0.000 1.074 165 K CA 0.165 56.451 56.287 -0.002 0.000 0.936 165 K CB -0.016 32.489 32.500 0.008 0.000 1.049 165 K HN 0.472 nan 8.250 nan 0.000 0.471 166 M N 3.047 122.637 119.600 -0.018 0.000 3.023 166 M HA -0.240 4.240 4.480 0.001 0.000 0.214 166 M C 0.237 176.517 176.300 -0.032 0.000 0.575 166 M CA 1.005 56.296 55.300 -0.016 0.000 0.820 166 M CB -1.260 31.339 32.600 -0.001 0.000 2.925 166 M HN 0.698 nan 8.290 nan 0.000 0.297 167 I N -1.006 119.524 120.570 -0.068 0.000 4.661 167 I HA 0.095 4.265 4.170 0.001 0.000 0.372 167 I C 0.246 176.224 176.117 -0.232 0.000 1.209 167 I CA 0.225 61.440 61.300 -0.142 0.000 1.313 167 I CB -0.345 37.566 38.000 -0.149 0.000 1.949 167 I HN 0.459 nan 8.210 nan 0.000 0.651 168 N N 4.742 123.346 118.700 -0.159 0.000 2.780 168 N HA -0.243 4.497 4.740 0.001 0.000 0.296 168 N C -0.610 174.766 175.510 -0.222 0.000 1.074 168 N CA 1.324 54.286 53.050 -0.147 0.000 0.806 168 N CB -0.864 37.567 38.487 -0.094 0.000 0.966 168 N HN 0.753 nan 8.380 nan 0.000 0.585 169 E N -0.184 119.827 120.200 -0.316 0.000 2.343 169 E HA 0.197 4.548 4.350 0.001 0.000 0.286 169 E C -0.331 176.095 176.600 -0.291 0.000 0.915 169 E CA -0.824 55.362 56.400 -0.356 0.000 0.784 169 E CB 1.255 30.613 29.700 -0.571 0.000 1.251 169 E HN 0.353 nan 8.360 nan 0.000 0.407 170 Q N 1.244 120.977 119.800 -0.111 0.000 1.852 170 Q HA 0.112 4.453 4.340 0.001 0.000 0.760 170 Q C 0.047 176.120 176.000 0.122 0.000 0.968 170 Q CA 0.217 56.037 55.803 0.028 0.000 0.775 170 Q CB 0.101 28.887 28.738 0.080 0.000 3.102 170 Q HN 0.515 nan 8.270 nan 0.000 0.243 171 F N -0.677 119.282 119.950 0.015 0.000 2.139 171 F HA 0.108 4.635 4.527 0.001 0.000 0.273 171 F C 1.162 176.961 175.800 -0.002 0.000 1.058 171 F CA 0.688 58.724 58.000 0.061 0.000 1.149 171 F CB 0.743 39.781 39.000 0.064 0.000 1.739 171 F HN 0.573 nan 8.300 nan 0.000 0.536 172 E N -0.781 118.715 120.200 -1.174 0.000 2.763 172 E HA 0.125 4.475 4.350 0.001 0.000 0.282 172 E C -2.263 173.891 176.600 -0.743 0.000 1.124 172 E CA -0.108 55.831 56.400 -0.769 0.000 2.045 172 E CB -0.026 29.340 29.700 -0.556 0.000 2.468 172 E HN 0.413 nan 8.360 nan 0.000 1.058 173 P HA 0.119 nan 4.420 nan 0.000 0.336 173 P C 0.358 177.594 177.300 -0.106 0.000 1.435 173 P CA 0.740 63.639 63.100 -0.334 0.000 0.860 173 P CB 0.732 32.322 31.700 -0.183 0.000 2.095 174 L N -3.491 117.835 121.223 0.172 0.000 1.508 174 L HA 0.247 4.587 4.340 0.001 0.000 0.102 174 L C 0.779 177.787 176.870 0.229 0.000 1.464 174 L CA -0.113 54.892 54.840 0.276 0.000 1.110 174 L CB -1.281 40.864 42.059 0.143 0.000 2.263 174 L HN 0.050 nan 8.230 nan 0.000 0.455 175 V N 4.557 124.559 119.914 0.147 0.000 2.434 175 V HA 0.183 4.303 4.120 0.001 0.000 0.281 175 V C -1.113 175.046 176.094 0.108 0.000 1.005 175 V CA -0.770 61.586 62.300 0.094 0.000 1.089 175 V CB 0.465 32.317 31.823 0.049 0.000 0.978 175 V HN 0.232 nan 8.190 nan 0.000 0.474 176 P HA -0.168 nan 4.420 nan 0.000 0.205 176 P C 0.577 177.870 177.300 -0.011 0.000 1.046 176 P CA 1.905 65.021 63.100 0.027 0.000 0.968 176 P CB 0.332 31.993 31.700 -0.065 0.000 0.753 177 E N -5.045 115.072 120.200 -0.139 0.000 2.920 177 E HA 0.394 4.744 4.350 0.001 0.000 0.103 177 E C -0.231 176.247 176.600 -0.204 0.000 1.669 177 E CA 0.154 56.434 56.400 -0.201 0.000 0.977 177 E CB 0.216 29.760 29.700 -0.259 0.000 1.816 177 E HN 0.225 nan 8.360 nan 0.000 0.671 178 G N 0.516 109.184 108.800 -0.221 0.000 2.205 178 G HA2 -0.172 3.789 3.960 0.001 0.000 0.180 178 G HA3 -0.172 3.789 3.960 0.001 0.000 0.180 178 G C -0.245 174.584 174.900 -0.118 0.000 1.004 178 G CA 0.161 45.173 45.100 -0.146 0.000 0.670 178 G HN 0.349 nan 8.290 nan 0.000 0.496 179 R N -0.644 119.762 120.500 -0.156 0.000 3.125 179 R HA -0.166 4.175 4.340 0.001 0.000 0.258 179 R C 0.478 176.671 176.300 -0.177 0.000 0.968 179 R CA 1.375 57.381 56.100 -0.157 0.000 0.656 179 R CB -1.496 28.759 30.300 -0.074 0.000 1.251 179 R HN 0.662 nan 8.270 nan 0.000 0.428 180 D N -1.026 119.215 120.400 -0.264 0.000 2.315 180 D HA 0.033 4.673 4.640 0.001 0.000 0.272 180 D C 1.134 177.263 176.300 -0.285 0.000 1.238 180 D CA 0.396 54.264 54.000 -0.220 0.000 1.160 180 D CB -0.106 40.606 40.800 -0.147 0.000 1.780 180 D HN 0.072 nan 8.370 nan 0.000 0.484 181 I N 0.936 121.275 120.570 -0.385 0.000 2.058 181 I HA -0.041 4.129 4.170 0.001 0.000 0.235 181 I C 1.925 177.872 176.117 -0.284 0.000 1.053 181 I CA 1.665 62.808 61.300 -0.261 0.000 1.313 181 I CB -0.912 37.036 38.000 -0.087 0.000 1.039 181 I HN 0.252 nan 8.210 nan 0.000 0.396 182 F N -0.929 118.746 119.950 -0.458 0.000 2.661 182 F HA 0.424 4.952 4.527 0.001 0.000 0.306 182 F C 0.784 176.094 175.800 -0.816 0.000 1.094 182 F CA -0.609 56.773 58.000 -1.029 0.000 1.254 182 F CB -1.022 37.096 39.000 -1.470 0.000 1.040 182 F HN -0.087 nan 8.300 nan 0.000 0.562 183 D N 0.918 120.803 120.400 -0.859 0.000 2.363 183 D HA -0.030 4.610 4.640 0.001 0.000 0.226 183 D C 2.074 178.269 176.300 -0.175 0.000 1.020 183 D CA 0.554 54.260 54.000 -0.491 0.000 0.892 183 D CB 0.106 40.628 40.800 -0.463 0.000 0.900 183 D HN 0.309 nan 8.370 nan 0.000 0.531 184 V N -0.448 119.380 119.914 -0.144 0.000 2.649 184 V HA -0.118 4.003 4.120 0.001 0.000 0.248 184 V C 1.798 178.018 176.094 0.209 0.000 1.054 184 V CA 0.510 62.837 62.300 0.045 0.000 1.073 184 V CB -0.593 31.278 31.823 0.081 0.000 0.699 184 V HN 0.258 nan 8.190 nan 0.000 0.463 185 W N 1.696 122.985 121.300 -0.019 0.000 2.292 185 W HA -0.195 4.466 4.660 0.001 0.000 0.304 185 W C 2.537 179.122 176.519 0.111 0.000 1.228 185 W CA 1.471 58.729 57.345 -0.144 0.000 1.241 185 W CB -1.760 27.436 29.460 -0.441 0.000 1.142 185 W HN 0.353 nan 8.180 nan 0.000 0.520 186 G N -0.154 108.927 108.800 0.469 0.000 2.469 186 G HA2 -0.344 3.617 3.960 0.001 0.000 0.219 186 G HA3 -0.344 3.617 3.960 0.001 0.000 0.219 186 G C 1.354 176.419 174.900 0.275 0.000 1.150 186 G CA 1.261 46.622 45.100 0.436 0.000 0.763 186 G HN 0.387 nan 8.290 nan 0.000 0.561 187 N N 0.331 119.157 118.700 0.210 0.000 2.571 187 N HA 0.005 4.746 4.740 0.001 0.000 0.189 187 N C 0.004 175.595 175.510 0.136 0.000 1.154 187 N CA -0.015 53.123 53.050 0.146 0.000 0.907 187 N CB 0.159 38.711 38.487 0.108 0.000 0.977 187 N HN 0.177 nan 8.380 nan 0.000 0.449 188 D N -0.126 120.378 120.400 0.172 0.000 2.411 188 D HA 0.007 4.648 4.640 0.001 0.000 0.225 188 D C 0.764 177.146 176.300 0.138 0.000 1.156 188 D CA -0.038 54.047 54.000 0.142 0.000 0.874 188 D CB 1.073 41.943 40.800 0.117 0.000 1.034 188 D HN 0.058 nan 8.370 nan 0.000 0.502 189 S N 4.097 119.855 115.700 0.097 0.000 2.400 189 S HA -0.226 4.244 4.470 0.001 0.000 0.234 189 S C 1.368 176.003 174.600 0.057 0.000 1.049 189 S CA 1.404 59.646 58.200 0.070 0.000 1.039 189 S CB 0.006 63.246 63.200 0.066 0.000 0.856 189 S HN 0.532 nan 8.310 nan 0.000 0.465 190 N N -0.688 118.059 118.700 0.080 0.000 2.446 190 N HA 0.039 4.779 4.740 0.001 0.000 0.179 190 N C 1.296 176.854 175.510 0.080 0.000 1.054 190 N CA 0.813 53.903 53.050 0.066 0.000 0.905 190 N CB -0.351 38.188 38.487 0.087 0.000 0.973 190 N HN 0.708 nan 8.380 nan 0.000 0.448 191 Y N 1.966 122.237 120.300 -0.050 0.000 2.153 191 Y HA -0.195 4.356 4.550 0.001 0.000 0.289 191 Y C 2.712 178.523 175.900 -0.148 0.000 1.119 191 Y CA 2.051 60.090 58.100 -0.101 0.000 1.116 191 Y CB -0.530 37.859 38.460 -0.118 0.000 1.004 191 Y HN 0.084 nan 8.280 nan 0.000 0.501 192 T N -1.053 113.350 114.554 -0.252 0.000 2.624 192 T HA -0.331 4.020 4.350 0.001 0.000 0.268 192 T C 1.810 176.319 174.700 -0.318 0.000 1.041 192 T CA 2.117 63.965 62.100 -0.421 0.000 1.159 192 T CB -0.702 68.047 68.868 -0.198 0.000 0.863 192 T HN 0.278 nan 8.240 nan 0.000 0.434 193 K N 0.540 120.876 120.400 -0.107 0.000 2.293 193 K HA -0.026 4.294 4.320 0.001 0.000 0.204 193 K C 2.097 178.726 176.600 0.047 0.000 1.045 193 K CA 1.563 57.894 56.287 0.073 0.000 0.933 193 K CB -0.401 32.154 32.500 0.092 0.000 0.736 193 K HN 0.571 nan 8.250 nan 0.000 0.463 194 I N -0.630 119.870 120.570 -0.116 0.000 2.429 194 I HA -0.189 3.982 4.170 0.001 0.000 0.247 194 I C 2.142 178.086 176.117 -0.288 0.000 1.099 194 I CA 0.599 61.820 61.300 -0.132 0.000 1.422 194 I CB -0.286 37.667 38.000 -0.078 0.000 1.112 194 I HN 0.017 nan 8.210 nan 0.000 0.430 195 V N 0.235 119.886 119.914 -0.438 0.000 2.392 195 V HA -0.227 3.894 4.120 0.001 0.000 0.249 195 V C 2.521 178.412 176.094 -0.338 0.000 1.059 195 V CA 1.857 63.931 62.300 -0.376 0.000 1.051 195 V CB -1.181 30.358 31.823 -0.473 0.000 0.658 195 V HN 0.318 nan 8.190 nan 0.000 0.455 196 A N 0.635 123.170 122.820 -0.476 0.000 1.898 196 A HA 0.123 4.444 4.320 0.001 0.000 0.216 196 A C 2.536 179.725 177.584 -0.657 0.000 1.181 196 A CA 2.322 53.853 52.037 -0.844 0.000 0.620 196 A CB -1.129 16.963 19.000 -1.513 0.000 0.819 196 A HN 1.035 nan 8.150 nan 0.000 0.442 197 A N -0.467 122.245 122.820 -0.181 0.000 1.898 197 A HA 0.036 4.356 4.320 0.001 0.000 0.216 197 A C 2.230 179.657 177.584 -0.261 0.000 1.181 197 A CA 1.729 53.720 52.037 -0.077 0.000 0.620 197 A CB -0.949 17.915 19.000 -0.226 0.000 0.819 197 A HN 0.364 nan 8.150 nan 0.000 0.442 198 V N 0.461 120.175 119.914 -0.335 0.000 2.220 198 V HA -0.310 3.810 4.120 0.001 0.000 0.246 198 V C 2.347 178.402 176.094 -0.065 0.000 1.049 198 V CA 2.584 64.713 62.300 -0.283 0.000 1.003 198 V CB -0.995 30.733 31.823 -0.159 0.000 0.634 198 V HN 0.670 nan 8.190 nan 0.000 0.444 199 D N -0.527 119.858 120.400 -0.026 0.000 2.126 199 D HA -0.285 4.356 4.640 0.001 0.000 0.190 199 D C 2.170 178.542 176.300 0.120 0.000 1.001 199 D CA 2.274 56.336 54.000 0.103 0.000 0.841 199 D CB -0.215 40.621 40.800 0.061 0.000 0.949 199 D HN 0.387 nan 8.370 nan 0.000 0.446 200 M N -1.122 118.387 119.600 -0.151 0.000 2.213 200 M HA -0.121 4.360 4.480 0.001 0.000 0.263 200 M C 1.759 178.204 176.300 0.242 0.000 1.062 200 M CA 1.150 56.467 55.300 0.028 0.000 1.105 200 M CB -0.150 32.377 32.600 -0.122 0.000 1.385 200 M HN 0.158 nan 8.290 nan 0.000 0.417 201 F N 0.346 120.306 119.950 0.015 0.000 2.074 201 F HA -0.092 4.436 4.527 0.001 0.000 0.293 201 F C 1.329 177.230 175.800 0.169 0.000 1.116 201 F CA 1.735 59.771 58.000 0.059 0.000 1.212 201 F CB -0.388 38.430 39.000 -0.303 0.000 0.998 201 F HN 0.046 nan 8.300 nan 0.000 0.471 202 F N -1.054 119.139 119.950 0.405 0.000 2.771 202 F HA -0.066 4.461 4.527 0.001 0.000 0.299 202 F C 2.077 177.968 175.800 0.152 0.000 1.177 202 F CA 0.548 58.715 58.000 0.278 0.000 1.450 202 F CB -0.489 38.704 39.000 0.321 0.000 1.114 202 F HN 0.192 nan 8.300 nan 0.000 0.587 203 H N -0.087 119.099 119.070 0.193 0.000 2.384 203 H HA -0.117 4.440 4.556 0.001 0.000 0.300 203 H C 2.243 177.502 175.328 -0.116 0.000 1.057 203 H CA 1.347 57.443 56.048 0.079 0.000 1.370 203 H CB 0.138 29.968 29.762 0.113 0.000 1.417 203 H HN 0.131 nan 8.280 nan 0.000 0.527 204 M N -0.079 119.411 119.600 -0.184 0.000 2.132 204 M HA 0.010 4.491 4.480 0.001 0.000 0.263 204 M C -0.154 175.634 176.300 -0.852 0.000 1.065 204 M CA 1.465 56.323 55.300 -0.736 0.000 1.122 204 M CB 0.028 31.836 32.600 -1.320 0.000 1.365 204 M HN 0.188 nan 8.290 nan 0.000 0.411 205 F N 0.302 120.130 119.950 -0.204 0.000 2.701 205 F HA 0.377 4.904 4.527 0.001 0.000 0.315 205 F C 1.004 176.832 175.800 0.046 0.000 1.277 205 F CA -0.551 57.393 58.000 -0.093 0.000 1.180 205 F CB -0.635 38.297 39.000 -0.113 0.000 1.273 205 F HN 0.007 nan 8.300 nan 0.000 0.532 206 K N 0.243 120.671 120.400 0.047 0.000 2.304 206 K HA -0.235 4.085 4.320 0.001 0.000 0.204 206 K C 1.838 178.479 176.600 0.069 0.000 1.044 206 K CA 1.360 57.665 56.287 0.030 0.000 0.932 206 K CB 0.060 32.506 32.500 -0.089 0.000 0.735 206 K HN 0.431 nan 8.250 nan 0.000 0.468 207 K N -0.172 120.293 120.400 0.107 0.000 2.128 207 K HA -0.033 4.287 4.320 0.001 0.000 0.202 207 K C 0.794 177.447 176.600 0.089 0.000 1.050 207 K CA -0.006 56.326 56.287 0.076 0.000 0.966 207 K CB -0.155 32.384 32.500 0.064 0.000 0.759 207 K HN 0.250 nan 8.250 nan 0.000 0.454 208 H N 2.568 121.686 119.070 0.081 0.000 3.187 208 H HA -0.141 4.416 4.556 0.001 0.000 0.311 208 H C 0.696 175.985 175.328 -0.065 0.000 0.986 208 H CA 1.342 57.427 56.048 0.062 0.000 1.323 208 H CB 0.771 30.673 29.762 0.233 0.000 1.220 208 H HN 0.334 nan 8.280 nan 0.000 0.591 209 E N 2.552 122.479 120.200 -0.456 0.000 2.130 209 E HA -0.158 4.192 4.350 0.001 0.000 0.196 209 E C 1.973 178.482 176.600 -0.151 0.000 0.998 209 E CA 1.702 57.947 56.400 -0.258 0.000 0.806 209 E CB -0.340 29.188 29.700 -0.286 0.000 0.738 209 E HN 0.415 nan 8.360 nan 0.000 0.459 210 C N 0.725 120.098 119.300 0.120 0.000 2.618 210 C HA 0.379 4.839 4.460 0.001 0.000 0.264 210 C C 2.547 177.022 174.990 -0.858 0.000 1.334 210 C CA 0.049 58.906 59.018 -0.269 0.000 1.731 210 C CB -1.021 26.841 27.740 0.204 0.000 1.852 210 C HN 0.617 nan 8.230 nan 0.000 0.566 211 A N 1.384 123.684 122.820 -0.867 0.000 2.272 211 A HA -0.127 4.194 4.320 0.001 0.000 0.213 211 A C 2.087 179.386 177.584 -0.476 0.000 1.183 211 A CA 1.753 53.097 52.037 -1.156 0.000 0.719 211 A CB -0.491 18.281 19.000 -0.380 0.000 0.771 211 A HN 0.720 nan 8.150 nan 0.000 0.484 212 S N -1.385 114.081 115.700 -0.390 0.000 2.555 212 S HA 0.005 4.476 4.470 0.001 0.000 0.230 212 S C 1.326 175.931 174.600 0.010 0.000 0.978 212 S CA 0.353 58.460 58.200 -0.153 0.000 0.934 212 S CB -0.871 62.230 63.200 -0.165 0.000 0.766 212 S HN 0.566 nan 8.310 nan 0.000 0.533 213 F N 2.009 121.962 119.950 0.005 0.000 2.641 213 F HA 0.093 4.620 4.527 0.001 0.000 0.298 213 F C 2.522 178.473 175.800 0.251 0.000 1.146 213 F CA 0.077 58.179 58.000 0.170 0.000 1.464 213 F CB -0.068 39.103 39.000 0.285 0.000 1.101 213 F HN 0.156 nan 8.300 nan 0.000 0.585 214 R N -0.885 119.854 120.500 0.397 0.000 2.307 214 R HA -0.140 4.201 4.340 0.001 0.000 0.199 214 R C 1.691 178.164 176.300 0.288 0.000 1.000 214 R CA 0.325 56.629 56.100 0.341 0.000 1.023 214 R CB -0.578 29.898 30.300 0.292 0.000 0.908 214 R HN 0.415 nan 8.270 nan 0.000 0.473 215 Y N 0.841 121.262 120.300 0.202 0.000 2.181 215 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 215 Y C 1.894 177.884 175.900 0.151 0.000 1.179 215 Y CA 1.948 60.143 58.100 0.158 0.000 1.179 215 Y CB -0.087 38.465 38.460 0.153 0.000 0.973 215 Y HN 0.030 nan 8.280 nan 0.000 0.519 216 G N -2.798 106.209 108.800 0.345 0.000 3.228 216 G HA2 0.014 3.974 3.960 0.001 0.000 0.245 216 G HA3 0.014 3.974 3.960 0.001 0.000 0.245 216 G C 1.083 176.124 174.900 0.235 0.000 1.051 216 G CA 0.474 45.719 45.100 0.242 0.000 0.809 216 G HN 0.324 nan 8.290 nan 0.000 0.531 217 T N 0.321 115.021 114.554 0.243 0.000 3.060 217 T HA 0.217 4.567 4.350 0.001 0.000 0.249 217 T C 1.961 176.788 174.700 0.211 0.000 1.079 217 T CA -0.104 62.143 62.100 0.244 0.000 1.013 217 T CB -0.012 68.981 68.868 0.208 0.000 0.975 217 T HN 0.264 nan 8.240 nan 0.000 0.518 218 I N 1.492 122.158 120.570 0.160 0.000 2.500 218 I HA -0.016 4.154 4.170 0.001 0.000 0.252 218 I C 1.817 178.004 176.117 0.117 0.000 1.142 218 I CA 0.897 62.286 61.300 0.147 0.000 1.451 218 I CB 0.209 38.266 38.000 0.095 0.000 1.093 218 I HN 0.122 nan 8.210 nan 0.000 0.430 219 V N -1.857 118.092 119.914 0.058 0.000 3.593 219 V HA -0.006 4.114 4.120 0.001 0.000 0.275 219 V C 1.639 177.774 176.094 0.069 0.000 1.237 219 V CA 1.259 63.570 62.300 0.019 0.000 1.194 219 V CB -0.713 31.064 31.823 -0.075 0.000 0.949 219 V HN 0.369 nan 8.190 nan 0.000 0.467 220 S N 0.279 116.080 115.700 0.169 0.000 2.497 220 S HA 0.188 4.659 4.470 0.001 0.000 0.221 220 S C 1.283 175.962 174.600 0.133 0.000 1.037 220 S CA -0.311 58.023 58.200 0.223 0.000 0.920 220 S CB -0.147 63.226 63.200 0.290 0.000 0.800 220 S HN 0.744 nan 8.310 nan 0.000 0.505 221 R N 0.472 121.021 120.500 0.081 0.000 2.351 221 R HA 0.161 4.501 4.340 0.001 0.000 0.318 221 R C -0.772 175.430 176.300 -0.163 0.000 1.055 221 R CA 0.201 56.093 56.100 -0.347 0.000 0.968 221 R CB -0.580 29.608 30.300 -0.186 0.000 0.974 221 R HN 0.433 nan 8.270 nan 0.000 0.439 222 F N 1.176 120.959 119.950 -0.278 0.000 3.058 222 F HA -0.286 4.241 4.527 0.001 0.000 0.295 222 F C 0.402 176.158 175.800 -0.072 0.000 0.875 222 F CA 0.796 58.699 58.000 -0.162 0.000 1.150 222 F CB -0.879 38.042 39.000 -0.132 0.000 1.175 222 F HN 0.569 nan 8.300 nan 0.000 0.599 223 K N 1.417 121.844 120.400 0.045 0.000 2.416 223 K HA 0.165 4.485 4.320 0.001 0.000 0.283 223 K C 0.519 177.163 176.600 0.073 0.000 1.037 223 K CA 0.508 56.834 56.287 0.065 0.000 0.995 223 K CB 0.381 32.922 32.500 0.067 0.000 0.938 223 K HN 0.289 nan 8.250 nan 0.000 0.475 224 D N 2.174 122.619 120.400 0.075 0.000 2.947 224 D HA -0.148 4.492 4.640 0.001 0.000 0.224 224 D C -0.948 175.424 176.300 0.120 0.000 1.132 224 D CA 0.733 54.777 54.000 0.073 0.000 0.801 224 D CB -1.696 39.139 40.800 0.058 0.000 1.097 224 D HN 0.490 nan 8.370 nan 0.000 0.431 225 C N -0.027 119.359 119.300 0.144 0.000 2.887 225 C HA 0.692 5.153 4.460 0.001 0.000 0.240 225 C C 2.068 177.142 174.990 0.140 0.000 1.872 225 C CA -0.147 58.988 59.018 0.195 0.000 1.626 225 C CB -0.504 27.388 27.740 0.253 0.000 3.115 225 C HN 0.570 nan 8.230 nan 0.000 0.488 226 A N 1.553 124.442 122.820 0.114 0.000 1.835 226 A HA 0.070 4.391 4.320 0.001 0.000 0.215 226 A C 2.378 180.099 177.584 0.228 0.000 1.199 226 A CA 2.158 54.267 52.037 0.121 0.000 0.615 226 A CB -0.981 18.029 19.000 0.017 0.000 0.838 226 A HN 0.693 nan 8.150 nan 0.000 0.444 227 A N -0.423 122.556 122.820 0.266 0.000 1.873 227 A HA -0.179 4.141 4.320 0.001 0.000 0.218 227 A C 2.115 179.880 177.584 0.302 0.000 1.193 227 A CA 1.743 54.032 52.037 0.421 0.000 0.629 227 A CB -0.872 18.306 19.000 0.296 0.000 0.826 227 A HN 0.606 nan 8.150 nan 0.000 0.447 228 L N -1.383 119.940 121.223 0.167 0.000 2.357 228 L HA -0.224 4.116 4.340 0.001 0.000 0.220 228 L C 2.177 179.131 176.870 0.139 0.000 1.123 228 L CA 2.002 56.917 54.840 0.125 0.000 0.782 228 L CB -0.582 41.545 42.059 0.112 0.000 0.910 228 L HN 0.497 nan 8.230 nan 0.000 0.442 229 A N -1.778 121.129 122.820 0.146 0.000 2.287 229 A HA 0.009 4.329 4.320 0.001 0.000 0.214 229 A C 1.898 179.588 177.584 0.177 0.000 1.228 229 A CA 0.621 52.698 52.037 0.066 0.000 0.939 229 A CB -0.190 18.780 19.000 -0.051 0.000 0.992 229 A HN 0.452 nan 8.150 nan 0.000 0.502 230 T N -3.210 111.527 114.554 0.304 0.000 3.160 230 T HA 0.036 4.387 4.350 0.001 0.000 0.257 230 T C 1.203 176.180 174.700 0.461 0.000 1.147 230 T CA 1.142 63.435 62.100 0.323 0.000 1.064 230 T CB -0.501 68.540 68.868 0.289 0.000 0.949 230 T HN 0.292 nan 8.240 nan 0.000 0.526 231 F N 1.612 121.778 119.950 0.361 0.000 2.383 231 F HA 0.461 4.988 4.527 0.001 0.000 0.287 231 F C 2.202 178.137 175.800 0.224 0.000 1.069 231 F CA 0.399 58.654 58.000 0.424 0.000 1.402 231 F CB -0.460 38.775 39.000 0.391 0.000 1.116 231 F HN 0.178 nan 8.300 nan 0.000 0.549 232 G N -1.316 107.501 108.800 0.028 0.000 2.559 232 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 232 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 232 G C 1.304 176.162 174.900 -0.070 0.000 1.126 232 G CA 1.029 46.047 45.100 -0.137 0.000 0.778 232 G HN 0.524 nan 8.290 nan 0.000 0.543 233 H N -0.086 118.934 119.070 -0.084 0.000 2.344 233 H HA 0.137 4.694 4.556 0.001 0.000 0.307 233 H C 2.243 177.490 175.328 -0.135 0.000 1.057 233 H CA 0.775 56.769 56.048 -0.091 0.000 1.373 233 H CB -0.309 29.420 29.762 -0.054 0.000 1.421 233 H HN 0.113 nan 8.280 nan 0.000 0.532 234 L N 0.197 121.302 121.223 -0.196 0.000 2.129 234 L HA -0.184 4.156 4.340 0.001 0.000 0.212 234 L C 2.021 178.712 176.870 -0.298 0.000 1.087 234 L CA 1.616 56.275 54.840 -0.302 0.000 0.757 234 L CB -0.878 41.090 42.059 -0.151 0.000 0.896 234 L HN 0.492 nan 8.230 nan 0.000 0.434 235 C N -0.881 118.253 119.300 -0.277 0.000 2.476 235 C HA -0.050 4.411 4.460 0.001 0.000 0.278 235 C C 2.648 177.510 174.990 -0.212 0.000 1.274 235 C CA 0.201 59.073 59.018 -0.244 0.000 1.713 235 C CB -0.792 26.767 27.740 -0.302 0.000 2.039 235 C HN 0.426 nan 8.230 nan 0.000 0.484 236 K N 0.666 120.937 120.400 -0.214 0.000 2.211 236 K HA 0.063 4.384 4.320 0.001 0.000 0.203 236 K C 1.671 178.145 176.600 -0.210 0.000 1.050 236 K CA 0.987 57.172 56.287 -0.170 0.000 0.945 236 K CB -0.413 32.017 32.500 -0.116 0.000 0.732 236 K HN 0.555 nan 8.250 nan 0.000 0.451 237 I N 1.169 121.548 120.570 -0.318 0.000 3.427 237 I HA -0.118 4.052 4.170 0.001 0.000 0.288 237 I C 1.096 177.027 176.117 -0.310 0.000 1.249 237 I CA 0.951 62.043 61.300 -0.345 0.000 1.421 237 I CB 0.249 37.931 38.000 -0.530 0.000 1.086 237 I HN 0.097 nan 8.210 nan 0.000 0.448 238 T N -3.797 110.576 114.554 -0.301 0.000 3.085 238 T HA 0.277 4.627 4.350 0.001 0.000 0.264 238 T C 1.503 176.096 174.700 -0.179 0.000 1.019 238 T CA 0.375 62.303 62.100 -0.285 0.000 0.910 238 T CB 0.577 69.226 68.868 -0.365 0.000 1.059 238 T HN 0.385 nan 8.240 nan 0.000 0.542 239 G N 2.157 110.867 108.800 -0.150 0.000 2.249 239 G HA2 -0.338 3.623 3.960 0.001 0.000 0.269 239 G HA3 -0.338 3.623 3.960 0.001 0.000 0.269 239 G C 0.234 175.095 174.900 -0.065 0.000 0.979 239 G CA 0.851 45.892 45.100 -0.099 0.000 0.644 239 G HN 0.612 nan 8.290 nan 0.000 0.546 240 M N 1.468 121.034 119.600 -0.057 0.000 2.243 240 M HA 0.346 4.826 4.480 0.001 0.000 0.341 240 M C 1.481 177.786 176.300 0.008 0.000 1.130 240 M CA 0.409 55.713 55.300 0.007 0.000 1.162 240 M CB 0.885 33.528 32.600 0.072 0.000 1.497 240 M HN 0.485 nan 8.290 nan 0.000 0.456 241 S N 0.616 116.340 115.700 0.040 0.000 2.580 241 S HA -0.019 4.452 4.470 0.001 0.000 0.266 241 S C 1.207 175.838 174.600 0.052 0.000 1.354 241 S CA 0.186 58.408 58.200 0.037 0.000 1.008 241 S CB 1.032 64.264 63.200 0.055 0.000 0.898 241 S HN 0.868 nan 8.310 nan 0.000 0.555 242 T N 0.638 115.218 114.554 0.043 0.000 2.788 242 T HA -0.135 4.215 4.350 0.001 0.000 0.268 242 T C 1.587 176.402 174.700 0.192 0.000 1.044 242 T CA 1.678 63.827 62.100 0.083 0.000 1.139 242 T CB -0.757 68.167 68.868 0.093 0.000 0.867 242 T HN 0.781 nan 8.240 nan 0.000 0.454 243 E N 1.347 121.635 120.200 0.146 0.000 2.072 243 E HA -0.119 4.232 4.350 0.001 0.000 0.191 243 E C 1.926 178.619 176.600 0.155 0.000 0.985 243 E CA 1.238 57.725 56.400 0.144 0.000 0.801 243 E CB -0.532 29.226 29.700 0.098 0.000 0.750 243 E HN 0.614 nan 8.360 nan 0.000 0.452 244 D N 1.502 121.993 120.400 0.152 0.000 2.097 244 D HA -0.090 4.551 4.640 0.001 0.000 0.197 244 D C 2.307 178.770 176.300 0.271 0.000 0.984 244 D CA 0.935 55.046 54.000 0.184 0.000 0.826 244 D CB -0.230 40.681 40.800 0.185 0.000 0.973 244 D HN 0.027 nan 8.370 nan 0.000 0.460 245 V N 1.628 121.715 119.914 0.289 0.000 2.324 245 V HA -0.270 3.851 4.120 0.001 0.000 0.250 245 V C 2.557 178.908 176.094 0.429 0.000 1.060 245 V CA 2.119 64.651 62.300 0.388 0.000 1.042 245 V CB -0.998 31.039 31.823 0.355 0.000 0.650 245 V HN 0.245 nan 8.190 nan 0.000 0.450 246 T N 0.197 114.981 114.554 0.383 0.000 2.737 246 T HA -0.247 4.104 4.350 0.001 0.000 0.269 246 T C 1.947 176.748 174.700 0.169 0.000 1.040 246 T CA 2.203 64.485 62.100 0.304 0.000 1.142 246 T CB -0.622 68.382 68.868 0.227 0.000 0.861 246 T HN 0.799 nan 8.240 nan 0.000 0.456 247 T N -1.775 112.855 114.554 0.125 0.000 2.951 247 T HA -0.098 4.252 4.350 0.001 0.000 0.268 247 T C 1.516 176.159 174.700 -0.095 0.000 1.073 247 T CA 0.444 62.541 62.100 -0.006 0.000 1.134 247 T CB -0.735 68.104 68.868 -0.048 0.000 0.884 247 T HN 0.551 nan 8.240 nan 0.000 0.479 248 W N 1.499 122.736 121.300 -0.105 0.000 2.961 248 W HA 0.413 5.074 4.660 0.001 0.000 0.240 248 W C 0.275 176.730 176.519 -0.107 0.000 1.305 248 W CA -0.831 56.365 57.345 -0.249 0.000 1.465 248 W CB -0.285 28.670 29.460 -0.842 0.000 1.135 248 W HN 0.220 nan 8.180 nan 0.000 0.688 249 I N 1.909 122.493 120.570 0.024 0.000 2.598 249 I HA -0.099 4.072 4.170 0.001 0.000 0.284 249 I C 0.705 176.703 176.117 -0.199 0.000 1.140 249 I CA 0.766 61.889 61.300 -0.296 0.000 1.420 249 I CB 0.572 38.402 38.000 -0.283 0.000 1.387 249 I HN -0.080 nan 8.210 nan 0.000 0.553 250 L N 5.826 126.913 121.223 -0.227 0.000 3.184 250 L HA 0.278 4.618 4.340 0.001 0.000 0.283 250 L C -0.571 176.241 176.870 -0.098 0.000 1.218 250 L CA -0.107 54.673 54.840 -0.099 0.000 1.028 250 L CB -0.056 42.011 42.059 0.014 0.000 1.400 250 L HN 0.587 nan 8.230 nan 0.000 0.591 251 N N -0.423 118.177 118.700 -0.166 0.000 2.296 251 N HA 0.333 5.074 4.740 0.001 0.000 0.294 251 N C 0.552 176.000 175.510 -0.103 0.000 1.033 251 N CA -0.813 52.172 53.050 -0.109 0.000 0.839 251 N CB 1.728 40.155 38.487 -0.100 0.000 1.395 251 N HN -0.169 nan 8.380 nan 0.000 0.479 252 R N 1.756 122.217 120.500 -0.064 0.000 2.171 252 R HA -0.191 4.149 4.340 0.001 0.000 0.232 252 R C 1.234 177.501 176.300 -0.056 0.000 1.116 252 R CA 1.841 57.909 56.100 -0.054 0.000 0.901 252 R CB -0.420 29.858 30.300 -0.037 0.000 0.850 252 R HN 0.820 nan 8.270 nan 0.000 0.431 253 E N 0.685 120.856 120.200 -0.048 0.000 2.515 253 E HA -0.068 4.283 4.350 0.001 0.000 0.201 253 E C 1.898 178.481 176.600 -0.028 0.000 1.071 253 E CA 0.598 56.976 56.400 -0.036 0.000 0.880 253 E CB -0.331 29.348 29.700 -0.034 0.000 0.828 253 E HN 0.216 nan 8.360 nan 0.000 0.540 254 V N 1.343 121.222 119.914 -0.059 0.000 2.500 254 V HA -0.055 4.066 4.120 0.001 0.000 0.243 254 V C 2.581 178.648 176.094 -0.044 0.000 1.039 254 V CA 1.319 63.589 62.300 -0.050 0.000 1.053 254 V CB -0.655 31.032 31.823 -0.227 0.000 0.695 254 V HN 0.386 nan 8.190 nan 0.000 0.463 255 A N 0.291 123.058 122.820 -0.090 0.000 1.859 255 A HA -0.322 3.999 4.320 0.001 0.000 0.217 255 A C 1.990 179.545 177.584 -0.049 0.000 1.198 255 A CA 2.319 54.314 52.037 -0.069 0.000 0.629 255 A CB -0.918 18.040 19.000 -0.070 0.000 0.830 255 A HN 0.505 nan 8.150 nan 0.000 0.446 256 D N -0.370 120.006 120.400 -0.041 0.000 2.192 256 D HA -0.214 4.427 4.640 0.001 0.000 0.189 256 D C 1.931 178.209 176.300 -0.037 0.000 1.007 256 D CA 2.035 56.016 54.000 -0.033 0.000 0.859 256 D CB -0.452 40.332 40.800 -0.026 0.000 0.936 256 D HN 0.729 nan 8.370 nan 0.000 0.447 257 E N -0.667 119.515 120.200 -0.030 0.000 2.107 257 E HA -0.129 4.221 4.350 0.001 0.000 0.191 257 E C 1.964 178.489 176.600 -0.125 0.000 0.982 257 E CA 0.528 56.899 56.400 -0.048 0.000 0.809 257 E CB -0.098 29.609 29.700 0.013 0.000 0.756 257 E HN 0.148 nan 8.360 nan 0.000 0.459 258 M N 0.945 120.470 119.600 -0.125 0.000 2.149 258 M HA -0.148 4.333 4.480 0.001 0.000 0.261 258 M C 1.945 178.140 176.300 -0.175 0.000 1.064 258 M CA 1.377 56.535 55.300 -0.236 0.000 1.102 258 M CB -0.176 32.344 32.600 -0.133 0.000 1.369 258 M HN -0.046 nan 8.290 nan 0.000 0.408 259 V N 0.447 120.304 119.914 -0.096 0.000 2.214 259 V HA -0.368 3.752 4.120 0.001 0.000 0.245 259 V C 2.405 178.475 176.094 -0.040 0.000 1.047 259 V CA 2.497 64.762 62.300 -0.058 0.000 0.998 259 V CB -1.297 30.504 31.823 -0.037 0.000 0.633 259 V HN 0.687 nan 8.190 nan 0.000 0.446 260 Q N -0.676 119.106 119.800 -0.029 0.000 2.124 260 Q HA -0.341 4.000 4.340 0.001 0.000 0.215 260 Q C 2.185 178.200 176.000 0.025 0.000 1.015 260 Q CA 2.941 58.754 55.803 0.017 0.000 0.890 260 Q CB -0.251 28.464 28.738 -0.037 0.000 0.966 260 Q HN 0.631 nan 8.270 nan 0.000 0.412 261 M N -0.933 118.616 119.600 -0.085 0.000 2.296 261 M HA -0.123 4.358 4.480 0.001 0.000 0.265 261 M C 1.577 177.947 176.300 0.116 0.000 1.064 261 M CA 0.879 56.152 55.300 -0.045 0.000 1.109 261 M CB 0.047 32.552 32.600 -0.158 0.000 1.396 261 M HN 0.295 nan 8.290 nan 0.000 0.430 262 M N 0.129 119.745 119.600 0.026 0.000 2.495 262 M HA 0.180 4.661 4.480 0.001 0.000 0.237 262 M C 0.040 176.385 176.300 0.075 0.000 1.131 262 M CA -0.156 55.171 55.300 0.045 0.000 1.032 262 M CB -0.857 31.727 32.600 -0.027 0.000 1.513 262 M HN 0.155 nan 8.290 nan 0.000 0.488 263 L N 4.860 126.137 121.223 0.090 0.000 2.667 263 L HA 0.032 4.373 4.340 0.001 0.000 0.278 263 L C -1.809 175.080 176.870 0.032 0.000 1.217 263 L CA -0.534 54.306 54.840 0.000 0.000 0.935 263 L CB -0.176 41.772 42.059 -0.186 0.000 1.193 263 L HN 0.032 nan 8.230 nan 0.000 0.493 264 P HA 0.196 nan 4.420 nan 0.000 0.272 264 P C 0.064 177.389 177.300 0.042 0.000 1.230 264 P CA 0.402 63.520 63.100 0.030 0.000 0.788 264 P CB 0.588 32.295 31.700 0.011 0.000 0.949 265 G N 1.748 110.583 108.800 0.058 0.000 2.385 265 G HA2 -0.171 3.790 3.960 0.001 0.000 0.294 265 G HA3 -0.171 3.790 3.960 0.001 0.000 0.294 265 G C 0.246 175.246 174.900 0.166 0.000 1.070 265 G CA -0.254 44.891 45.100 0.074 0.000 1.172 265 G HN 0.566 nan 8.290 nan 0.000 0.516 266 Q N -0.284 119.625 119.800 0.183 0.000 1.988 266 Q HA 0.130 4.471 4.340 0.001 0.000 0.199 266 Q C 0.963 177.111 176.000 0.248 0.000 0.767 266 Q CA 0.350 56.371 55.803 0.365 0.000 0.966 266 Q CB 0.343 29.341 28.738 0.433 0.000 1.219 266 Q HN 0.863 nan 8.270 nan 0.000 0.432 267 E N 0.412 120.618 120.200 0.011 0.000 3.170 267 E HA -0.253 4.098 4.350 0.001 0.000 0.284 267 E C 1.170 177.783 176.600 0.022 0.000 0.967 267 E CA 1.056 57.400 56.400 -0.093 0.000 0.919 267 E CB -2.067 27.419 29.700 -0.358 0.000 1.469 267 E HN 0.606 nan 8.360 nan 0.000 0.444 268 I N -0.089 120.528 120.570 0.079 0.000 2.226 268 I HA -0.207 3.963 4.170 0.001 0.000 0.245 268 I C 1.973 178.143 176.117 0.087 0.000 1.100 268 I CA 2.349 63.700 61.300 0.084 0.000 1.374 268 I CB -0.405 37.630 38.000 0.057 0.000 1.057 268 I HN -0.006 nan 8.210 nan 0.000 0.413 269 D N 1.236 121.674 120.400 0.062 0.000 2.378 269 D HA -0.112 4.529 4.640 0.001 0.000 0.227 269 D C 0.876 177.193 176.300 0.029 0.000 1.012 269 D CA 0.256 54.286 54.000 0.050 0.000 0.905 269 D CB -0.179 40.648 40.800 0.046 0.000 0.895 269 D HN 0.346 nan 8.370 nan 0.000 0.532 270 K N 0.573 120.981 120.400 0.013 0.000 2.258 270 K HA 0.280 4.600 4.320 0.001 0.000 0.264 270 K C 0.936 177.530 176.600 -0.010 0.000 1.007 270 K CA 0.131 56.406 56.287 -0.020 0.000 0.941 270 K CB 1.606 34.067 32.500 -0.065 0.000 0.966 270 K HN -0.010 nan 8.250 nan 0.000 0.480 271 A N 3.466 126.266 122.820 -0.032 0.000 1.848 271 A HA -0.160 4.160 4.320 0.001 0.000 0.211 271 A C -0.156 177.404 177.584 -0.040 0.000 1.225 271 A CA 1.619 53.635 52.037 -0.035 0.000 0.637 271 A CB -0.461 18.486 19.000 -0.088 0.000 0.867 271 A HN 0.776 nan 8.150 nan 0.000 0.463 272 D N -1.251 119.096 120.400 -0.088 0.000 2.440 272 D HA 0.566 5.206 4.640 0.001 0.000 0.239 272 D C -0.536 175.801 176.300 0.062 0.000 1.084 272 D CA 0.148 54.112 54.000 -0.059 0.000 0.843 272 D CB 1.540 42.231 40.800 -0.182 0.000 1.097 272 D HN 0.348 nan 8.370 nan 0.000 0.531 273 S N 1.583 117.296 115.700 0.022 0.000 2.651 273 S HA 0.321 4.792 4.470 0.001 0.000 0.279 273 S C -0.252 174.405 174.600 0.095 0.000 1.148 273 S CA -0.646 57.562 58.200 0.013 0.000 0.837 273 S CB 0.529 63.731 63.200 0.003 0.000 1.138 273 S HN 0.459 nan 8.310 nan 0.000 0.478 274 Y N 1.286 121.832 120.300 0.409 0.000 2.516 274 Y HA 0.007 4.557 4.550 0.001 0.000 0.291 274 Y C 2.503 178.604 175.900 0.334 0.000 1.131 274 Y CA 0.693 59.083 58.100 0.483 0.000 1.281 274 Y CB 0.018 38.779 38.460 0.502 0.000 1.013 274 Y HN 0.580 nan 8.280 nan 0.000 0.554 275 M N 1.507 121.363 119.600 0.427 0.000 2.089 275 M HA -0.179 4.302 4.480 0.001 0.000 0.257 275 M C -1.146 175.051 176.300 -0.172 0.000 1.071 275 M CA 2.161 57.584 55.300 0.204 0.000 1.096 275 M CB -1.567 31.153 32.600 0.200 0.000 1.330 275 M HN 0.048 nan 8.290 nan 0.000 0.403 276 P HA -0.135 nan 4.420 nan 0.000 0.218 276 P C 0.302 177.066 177.300 -0.894 0.000 1.148 276 P CA 1.483 63.827 63.100 -1.260 0.000 0.822 276 P CB -0.368 30.202 31.700 -1.884 0.000 0.784 277 Y N -0.846 119.314 120.300 -0.234 0.000 2.583 277 Y HA 0.209 4.759 4.550 0.001 0.000 0.294 277 Y C 1.829 177.658 175.900 -0.119 0.000 1.170 277 Y CA -0.558 57.398 58.100 -0.241 0.000 1.265 277 Y CB -1.390 36.794 38.460 -0.459 0.000 1.119 277 Y HN -0.112 nan 8.280 nan 0.000 0.522 278 L N -2.321 118.910 121.223 0.013 0.000 2.189 278 L HA -0.211 4.130 4.340 0.001 0.000 0.214 278 L C 1.562 178.416 176.870 -0.027 0.000 1.097 278 L CA 1.627 56.474 54.840 0.012 0.000 0.764 278 L CB -0.339 41.730 42.059 0.016 0.000 0.900 278 L HN 0.174 nan 8.230 nan 0.000 0.436 279 I N 0.189 120.749 120.570 -0.018 0.000 2.494 279 I HA -0.086 4.084 4.170 0.001 0.000 0.250 279 I C 1.706 177.813 176.117 -0.016 0.000 1.112 279 I CA 1.055 62.348 61.300 -0.013 0.000 1.438 279 I CB -0.691 37.317 38.000 0.013 0.000 1.111 279 I HN 0.291 nan 8.210 nan 0.000 0.431 280 D N 0.214 120.589 120.400 -0.041 0.000 2.323 280 D HA -0.040 4.600 4.640 0.001 0.000 0.209 280 D C 1.629 177.864 176.300 -0.110 0.000 0.973 280 D CA 0.655 54.599 54.000 -0.094 0.000 0.874 280 D CB 0.069 40.786 40.800 -0.138 0.000 0.930 280 D HN 0.127 nan 8.370 nan 0.000 0.521 281 F N 0.308 120.232 119.950 -0.044 0.000 2.797 281 F HA 0.249 4.777 4.527 0.001 0.000 0.302 281 F C 1.827 177.528 175.800 -0.164 0.000 1.130 281 F CA -0.055 57.878 58.000 -0.111 0.000 1.387 281 F CB -0.357 38.574 39.000 -0.115 0.000 1.107 281 F HN -0.060 nan 8.300 nan 0.000 0.577 282 G N 0.786 109.591 108.800 0.008 0.000 2.249 282 G HA2 -0.303 3.657 3.960 0.001 0.000 0.273 282 G HA3 -0.303 3.657 3.960 0.001 0.000 0.273 282 G C 1.111 175.874 174.900 -0.228 0.000 1.036 282 G CA 0.576 45.633 45.100 -0.072 0.000 0.824 282 G HN 0.449 nan 8.290 nan 0.000 0.504 283 L N -0.846 120.161 121.223 -0.360 0.000 2.217 283 L HA 0.231 4.571 4.340 0.001 0.000 0.211 283 L C 1.463 178.013 176.870 -0.533 0.000 1.107 283 L CA 1.352 55.690 54.840 -0.836 0.000 0.783 283 L CB -0.076 41.534 42.059 -0.748 0.000 0.919 283 L HN 0.406 nan 8.230 nan 0.000 0.442 284 S N -0.976 114.576 115.700 -0.246 0.000 2.571 284 S HA 0.330 4.801 4.470 0.001 0.000 0.284 284 S C 0.592 175.146 174.600 -0.076 0.000 1.128 284 S CA -0.463 57.657 58.200 -0.134 0.000 0.970 284 S CB 1.742 64.887 63.200 -0.092 0.000 1.039 284 S HN 0.198 nan 8.310 nan 0.000 0.485 285 S N 2.965 118.634 115.700 -0.051 0.000 2.556 285 S HA 0.360 4.831 4.470 0.001 0.000 0.216 285 S C 0.194 174.778 174.600 -0.027 0.000 0.970 285 S CA -0.194 57.989 58.200 -0.028 0.000 0.912 285 S CB -0.129 63.062 63.200 -0.014 0.000 0.790 285 S HN 0.517 nan 8.310 nan 0.000 0.504 286 K N 1.742 122.115 120.400 -0.045 0.000 2.731 286 K HA 0.369 4.690 4.320 0.001 0.000 0.257 286 K C -0.850 175.692 176.600 -0.096 0.000 1.032 286 K CA 0.002 56.255 56.287 -0.056 0.000 0.983 286 K CB 1.580 34.047 32.500 -0.056 0.000 1.248 286 K HN 0.044 nan 8.250 nan 0.000 0.484 287 S N 4.275 119.932 115.700 -0.071 0.000 2.549 287 S HA 0.228 4.698 4.470 0.001 0.000 0.283 287 S C -1.549 172.915 174.600 -0.226 0.000 1.320 287 S CA -1.023 57.131 58.200 -0.076 0.000 1.058 287 S CB 0.588 63.816 63.200 0.047 0.000 0.882 287 S HN 0.572 nan 8.310 nan 0.000 0.498 288 P HA 0.132 nan 4.420 nan 0.000 0.255 288 P C -0.288 176.544 177.300 -0.781 0.000 1.248 288 P CA 0.417 63.055 63.100 -0.770 0.000 0.807 288 P CB -0.134 30.772 31.700 -1.323 0.000 1.150 289 Y N -0.391 119.846 120.300 -0.104 0.000 2.467 289 Y HA 0.153 4.703 4.550 0.001 0.000 0.250 289 Y C 1.584 177.471 175.900 -0.022 0.000 1.155 289 Y CA -0.450 57.620 58.100 -0.050 0.000 1.249 289 Y CB -0.428 38.036 38.460 0.006 0.000 1.146 289 Y HN -0.089 nan 8.280 nan 0.000 0.524 290 S N -0.032 115.698 115.700 0.049 0.000 2.589 290 S HA -0.009 4.462 4.470 0.001 0.000 0.265 290 S C 1.465 176.066 174.600 0.001 0.000 1.342 290 S CA -0.010 58.206 58.200 0.026 0.000 1.005 290 S CB 1.291 64.486 63.200 -0.008 0.000 0.909 290 S HN 0.365 nan 8.310 nan 0.000 0.555 291 S N 0.077 115.738 115.700 -0.064 0.000 2.603 291 S HA -0.027 4.443 4.470 0.001 0.000 0.220 291 S C 1.266 175.819 174.600 -0.079 0.000 0.967 291 S CA 0.251 58.353 58.200 -0.163 0.000 0.920 291 S CB -0.871 61.954 63.200 -0.624 0.000 0.773 291 S HN 1.203 nan 8.310 nan 0.000 0.529 292 V N -2.474 117.414 119.914 -0.043 0.000 3.431 292 V HA 0.472 4.593 4.120 0.001 0.000 0.253 292 V C 1.790 177.877 176.094 -0.011 0.000 1.184 292 V CA 0.329 62.617 62.300 -0.020 0.000 1.104 292 V CB -0.297 31.514 31.823 -0.021 0.000 0.799 292 V HN 0.171 nan 8.190 nan 0.000 0.462 293 K N 1.246 121.633 120.400 -0.022 0.000 2.353 293 K HA 0.314 4.635 4.320 0.001 0.000 0.195 293 K C 0.194 176.787 176.600 -0.011 0.000 1.031 293 K CA 0.191 56.457 56.287 -0.035 0.000 1.079 293 K CB 0.217 32.668 32.500 -0.083 0.000 0.857 293 K HN 0.536 nan 8.250 nan 0.000 0.535 294 N N 0.870 119.593 118.700 0.039 0.000 2.642 294 N HA 0.142 4.883 4.740 0.001 0.000 0.308 294 N C -2.397 173.251 175.510 0.231 0.000 1.914 294 N CA -1.080 52.044 53.050 0.122 0.000 0.893 294 N CB 1.456 40.016 38.487 0.123 0.000 1.322 294 N HN -0.092 nan 8.380 nan 0.000 0.490 295 P HA -0.107 nan 4.420 nan 0.000 0.213 295 P C 1.504 178.957 177.300 0.256 0.000 1.170 295 P CA 1.396 64.606 63.100 0.184 0.000 0.898 295 P CB 0.403 32.148 31.700 0.075 0.000 0.787 296 A N -0.847 122.076 122.820 0.172 0.000 1.851 296 A HA -0.243 4.078 4.320 0.001 0.000 0.216 296 A C 2.211 179.985 177.584 0.317 0.000 1.195 296 A CA 1.868 54.011 52.037 0.177 0.000 0.622 296 A CB -1.948 17.095 19.000 0.072 0.000 0.831 296 A HN 0.153 nan 8.150 nan 0.000 0.444 297 F N 0.048 120.117 119.950 0.198 0.000 2.043 297 F HA -0.302 4.225 4.527 0.001 0.000 0.297 297 F C 2.273 178.319 175.800 0.409 0.000 1.121 297 F CA 2.718 60.889 58.000 0.285 0.000 1.199 297 F CB -0.683 38.434 39.000 0.194 0.000 0.968 297 F HN 0.500 nan 8.300 nan 0.000 0.478 298 H N -0.867 118.466 119.070 0.439 0.000 2.289 298 H HA -0.276 4.280 4.556 0.001 0.000 0.296 298 H C 2.097 177.538 175.328 0.189 0.000 1.091 298 H CA 2.548 58.782 56.048 0.310 0.000 1.274 298 H CB -0.867 29.066 29.762 0.285 0.000 1.364 298 H HN 0.404 nan 8.280 nan 0.000 0.490 299 F N -0.512 119.522 119.950 0.139 0.000 2.095 299 F HA -0.215 4.313 4.527 0.001 0.000 0.298 299 F C 2.299 178.102 175.800 0.007 0.000 1.104 299 F CA 1.960 59.988 58.000 0.047 0.000 1.232 299 F CB -0.746 38.314 39.000 0.100 0.000 0.987 299 F HN 0.380 nan 8.300 nan 0.000 0.475 300 W N 1.325 122.663 121.300 0.063 0.000 2.353 300 W HA -0.045 4.616 4.660 0.001 0.000 0.319 300 W C 2.461 178.836 176.519 -0.240 0.000 1.207 300 W CA 2.488 59.807 57.345 -0.043 0.000 1.291 300 W CB -1.152 28.317 29.460 0.016 0.000 1.159 300 W HN 0.076 nan 8.180 nan 0.000 0.478 301 G N -0.209 108.385 108.800 -0.343 0.000 2.469 301 G HA2 -0.360 3.600 3.960 0.001 0.000 0.220 301 G HA3 -0.360 3.600 3.960 0.001 0.000 0.220 301 G C 1.352 175.942 174.900 -0.515 0.000 1.136 301 G CA 1.424 46.131 45.100 -0.654 0.000 0.759 301 G HN 0.390 nan 8.290 nan 0.000 0.562 302 Q N -0.624 118.915 119.800 -0.434 0.000 2.049 302 Q HA 0.089 4.429 4.340 0.001 0.000 0.198 302 Q C 2.408 178.174 176.000 -0.390 0.000 0.971 302 Q CA 0.765 56.342 55.803 -0.377 0.000 0.833 302 Q CB -0.443 28.035 28.738 -0.434 0.000 0.896 302 Q HN 0.389 nan 8.270 nan 0.000 0.434 303 L N -0.057 120.858 121.223 -0.513 0.000 2.043 303 L HA -0.201 4.139 4.340 0.001 0.000 0.212 303 L C 1.895 178.547 176.870 -0.364 0.000 1.075 303 L CA 2.251 56.816 54.840 -0.458 0.000 0.752 303 L CB -1.057 40.640 42.059 -0.603 0.000 0.891 303 L HN 0.227 nan 8.230 nan 0.000 0.432 304 T N -0.024 114.234 114.554 -0.492 0.000 2.643 304 T HA -0.163 4.187 4.350 0.001 0.000 0.264 304 T C 1.926 176.350 174.700 -0.460 0.000 1.045 304 T CA 1.576 63.353 62.100 -0.537 0.000 1.155 304 T CB -0.708 67.662 68.868 -0.830 0.000 0.863 304 T HN 0.551 nan 8.240 nan 0.000 0.420 305 A N 1.212 123.765 122.820 -0.445 0.000 1.948 305 A HA -0.107 4.213 4.320 0.001 0.000 0.220 305 A C 2.258 179.688 177.584 -0.258 0.000 1.177 305 A CA 1.657 53.476 52.037 -0.363 0.000 0.636 305 A CB -0.898 17.938 19.000 -0.273 0.000 0.815 305 A HN 0.425 nan 8.150 nan 0.000 0.449 306 L N -0.595 120.495 121.223 -0.221 0.000 1.994 306 L HA -0.120 4.221 4.340 0.001 0.000 0.208 306 L C 2.062 178.830 176.870 -0.170 0.000 1.071 306 L CA 1.649 56.393 54.840 -0.160 0.000 0.745 306 L CB -0.469 41.511 42.059 -0.133 0.000 0.892 306 L HN 0.261 nan 8.230 nan 0.000 0.431 307 L N -0.480 120.628 121.223 -0.191 0.000 2.189 307 L HA -0.196 4.145 4.340 0.001 0.000 0.214 307 L C 2.035 178.769 176.870 -0.227 0.000 1.097 307 L CA 1.218 55.929 54.840 -0.214 0.000 0.764 307 L CB -1.465 40.475 42.059 -0.198 0.000 0.900 307 L HN 0.331 nan 8.230 nan 0.000 0.436 308 L N -0.868 120.216 121.223 -0.232 0.000 2.629 308 L HA 0.080 4.421 4.340 0.001 0.000 0.230 308 L C 0.728 177.485 176.870 -0.188 0.000 1.151 308 L CA 0.362 55.068 54.840 -0.222 0.000 0.924 308 L CB -0.771 41.102 42.059 -0.309 0.000 1.137 308 L HN 0.236 nan 8.230 nan 0.000 0.457 309 R N -2.039 118.360 120.500 -0.169 0.000 3.795 309 R HA -0.137 4.203 4.340 0.001 0.000 0.417 309 R C 0.594 176.832 176.300 -0.103 0.000 1.081 309 R CA 0.759 56.780 56.100 -0.131 0.000 1.031 309 R CB -2.756 27.474 30.300 -0.118 0.000 1.671 309 R HN 0.224 nan 8.270 nan 0.000 0.523 310 S N 0.286 115.923 115.700 -0.105 0.000 2.525 310 S HA 0.123 4.593 4.470 0.001 0.000 0.285 310 S C 1.682 176.268 174.600 -0.023 0.000 1.283 310 S CA 0.496 58.672 58.200 -0.039 0.000 1.072 310 S CB 0.681 63.892 63.200 0.019 0.000 0.867 310 S HN 0.360 nan 8.310 nan 0.000 0.492 311 T N 4.939 119.488 114.554 -0.008 0.000 2.668 311 T HA -0.114 4.237 4.350 0.001 0.000 0.258 311 T C 1.958 176.641 174.700 -0.028 0.000 1.051 311 T CA 0.912 62.999 62.100 -0.022 0.000 1.155 311 T CB -0.502 68.353 68.868 -0.022 0.000 0.864 311 T HN 0.730 nan 8.240 nan 0.000 0.413 312 R N 2.080 122.558 120.500 -0.037 0.000 2.159 312 R HA -0.241 4.099 4.340 0.001 0.000 0.249 312 R C 2.474 178.726 176.300 -0.080 0.000 1.136 312 R CA 2.146 58.190 56.100 -0.093 0.000 0.951 312 R CB -0.911 29.249 30.300 -0.234 0.000 0.876 312 R HN 0.479 nan 8.270 nan 0.000 0.440 313 A N 0.680 123.471 122.820 -0.048 0.000 2.119 313 A HA -0.077 4.243 4.320 0.001 0.000 0.217 313 A C 2.111 179.660 177.584 -0.058 0.000 1.153 313 A CA 0.926 52.926 52.037 -0.061 0.000 0.692 313 A CB -0.536 18.434 19.000 -0.051 0.000 0.799 313 A HN 0.463 nan 8.150 nan 0.000 0.458 314 R N -0.005 120.468 120.500 -0.045 0.000 2.174 314 R HA -0.181 4.160 4.340 0.001 0.000 0.253 314 R C 0.376 176.663 176.300 -0.022 0.000 1.165 314 R CA 1.793 57.873 56.100 -0.034 0.000 0.984 314 R CB -0.075 30.207 30.300 -0.031 0.000 0.873 314 R HN 0.506 nan 8.270 nan 0.000 0.456 315 N N -0.841 117.846 118.700 -0.022 0.000 2.200 315 N HA 0.131 4.871 4.740 0.001 0.000 0.224 315 N C -0.661 174.857 175.510 0.013 0.000 1.179 315 N CA 0.257 53.303 53.050 -0.006 0.000 0.877 315 N CB 1.223 39.703 38.487 -0.012 0.000 1.072 315 N HN 0.142 nan 8.380 nan 0.000 0.519 316 A N 1.669 124.495 122.820 0.009 0.000 2.406 316 A HA 0.309 4.630 4.320 0.001 0.000 0.243 316 A C 0.815 178.455 177.584 0.095 0.000 1.082 316 A CA -0.299 51.775 52.037 0.063 0.000 0.786 316 A CB 0.455 19.461 19.000 0.010 0.000 1.029 316 A HN 0.205 nan 8.150 nan 0.000 0.495 317 R N 1.873 122.473 120.500 0.167 0.000 2.410 317 R HA 0.242 4.582 4.340 0.001 0.000 0.288 317 R C -0.373 176.057 176.300 0.216 0.000 1.051 317 R CA -0.408 55.785 56.100 0.154 0.000 1.021 317 R CB 0.358 30.731 30.300 0.122 0.000 1.032 317 R HN 0.798 nan 8.270 nan 0.000 0.481 318 Q N 4.285 124.204 119.800 0.198 0.000 2.323 318 Q HA 0.269 4.609 4.340 0.001 0.000 0.257 318 Q C -2.056 174.106 176.000 0.270 0.000 1.022 318 Q CA -1.677 54.295 55.803 0.282 0.000 0.919 318 Q CB 0.745 29.620 28.738 0.229 0.000 1.220 318 Q HN 0.402 nan 8.270 nan 0.000 0.427 319 P HA 0.040 nan 4.420 nan 0.000 0.271 319 P C -1.080 176.346 177.300 0.211 0.000 1.233 319 P CA -0.007 63.221 63.100 0.212 0.000 0.789 319 P CB 0.646 32.467 31.700 0.202 0.000 0.951 320 D N 0.433 120.914 120.400 0.134 0.000 2.326 320 D HA 0.168 4.809 4.640 0.001 0.000 0.248 320 D C -0.225 176.084 176.300 0.015 0.000 1.001 320 D CA -0.044 54.039 54.000 0.138 0.000 0.961 320 D CB 0.504 41.367 40.800 0.106 0.000 1.183 320 D HN 0.331 nan 8.370 nan 0.000 0.502 321 D N 0.142 120.528 120.400 -0.024 0.000 2.772 321 D HA -0.157 4.483 4.640 0.001 0.000 0.233 321 D C 0.017 176.180 176.300 -0.229 0.000 1.143 321 D CA 0.661 54.596 54.000 -0.108 0.000 0.700 321 D CB -1.444 39.328 40.800 -0.045 0.000 1.076 321 D HN 0.432 nan 8.370 nan 0.000 0.430 322 I N -3.414 116.865 120.570 -0.485 0.000 2.863 322 I HA 0.476 4.646 4.170 0.001 0.000 0.311 322 I C 0.387 176.038 176.117 -0.777 0.000 1.026 322 I CA -1.109 59.859 61.300 -0.552 0.000 1.077 322 I CB 1.918 39.619 38.000 -0.498 0.000 1.262 322 I HN -0.189 nan 8.210 nan 0.000 0.461 323 E N 2.478 122.394 120.200 -0.474 0.000 1.865 323 E HA 0.128 4.478 4.350 0.001 0.000 0.269 323 E C -0.278 176.115 176.600 -0.344 0.000 1.177 323 E CA -0.174 56.017 56.400 -0.348 0.000 0.932 323 E CB 0.185 29.792 29.700 -0.156 0.000 1.066 323 E HN 0.678 nan 8.360 nan 0.000 0.405 324 Y N 1.580 121.765 120.300 -0.192 0.000 2.145 324 Y HA -0.175 4.375 4.550 0.001 0.000 0.286 324 Y C 1.911 177.806 175.900 -0.009 0.000 1.145 324 Y CA 1.165 59.116 58.100 -0.249 0.000 1.148 324 Y CB 0.072 38.432 38.460 -0.167 0.000 0.981 324 Y HN 0.358 nan 8.280 nan 0.000 0.507 325 T N -1.401 113.276 114.554 0.205 0.000 3.820 325 T HA 0.236 4.587 4.350 0.001 0.000 0.224 325 T C 0.556 175.356 174.700 0.168 0.000 0.869 325 T CA 0.391 62.613 62.100 0.203 0.000 0.932 325 T CB -0.095 68.873 68.868 0.167 0.000 1.259 325 T HN 0.180 nan 8.240 nan 0.000 0.676 326 S N -0.451 115.350 115.700 0.170 0.000 2.961 326 S HA 0.115 4.586 4.470 0.001 0.000 0.253 326 S C 1.313 176.038 174.600 0.208 0.000 1.029 326 S CA -0.364 57.930 58.200 0.157 0.000 1.087 326 S CB -0.055 63.199 63.200 0.089 0.000 0.932 326 S HN 0.261 nan 8.310 nan 0.000 0.418 327 L N 3.063 124.413 121.223 0.211 0.000 1.989 327 L HA -0.085 4.256 4.340 0.001 0.000 0.211 327 L C 2.912 180.094 176.870 0.519 0.000 1.071 327 L CA 2.762 57.827 54.840 0.375 0.000 0.749 327 L CB -2.125 40.135 42.059 0.336 0.000 0.890 327 L HN 0.643 nan 8.230 nan 0.000 0.431 328 T N -4.337 110.526 114.554 0.515 0.000 2.622 328 T HA -0.224 4.126 4.350 0.001 0.000 0.266 328 T C 1.846 176.779 174.700 0.389 0.000 1.047 328 T CA 2.008 64.398 62.100 0.483 0.000 1.159 328 T CB -1.068 68.104 68.868 0.507 0.000 0.863 328 T HN 0.203 nan 8.240 nan 0.000 0.422 329 T N 2.104 116.861 114.554 0.337 0.000 2.778 329 T HA -0.006 4.345 4.350 0.001 0.000 0.269 329 T C 2.338 177.167 174.700 0.214 0.000 1.050 329 T CA 1.416 63.685 62.100 0.282 0.000 1.137 329 T CB -0.779 68.244 68.868 0.259 0.000 0.860 329 T HN 0.641 nan 8.240 nan 0.000 0.468 330 A N 0.797 123.778 122.820 0.269 0.000 1.970 330 A HA 0.295 4.615 4.320 0.001 0.000 0.216 330 A C 2.550 180.382 177.584 0.413 0.000 1.170 330 A CA 1.444 53.677 52.037 0.327 0.000 0.645 330 A CB -0.903 18.329 19.000 0.385 0.000 0.816 330 A HN 0.507 nan 8.150 nan 0.000 0.447 331 G N -0.509 108.488 108.800 0.328 0.000 2.408 331 G HA2 -0.063 3.898 3.960 0.001 0.000 0.215 331 G HA3 -0.063 3.898 3.960 0.001 0.000 0.215 331 G C 1.534 176.446 174.900 0.019 0.000 1.156 331 G CA 0.709 45.842 45.100 0.055 0.000 0.793 331 G HN 0.370 nan 8.290 nan 0.000 0.535 332 L N -0.332 120.960 121.223 0.116 0.000 1.989 332 L HA -0.078 4.262 4.340 0.001 0.000 0.211 332 L C 2.769 179.679 176.870 0.066 0.000 1.071 332 L CA 1.238 56.121 54.840 0.072 0.000 0.749 332 L CB -0.283 41.859 42.059 0.140 0.000 0.890 332 L HN 0.256 nan 8.230 nan 0.000 0.431 333 L N -0.740 120.545 121.223 0.103 0.000 1.956 333 L HA -0.332 4.008 4.340 0.001 0.000 0.216 333 L C 2.465 179.293 176.870 -0.070 0.000 1.073 333 L CA 2.011 56.919 54.840 0.112 0.000 0.762 333 L CB -1.176 40.953 42.059 0.117 0.000 0.889 333 L HN 0.280 nan 8.230 nan 0.000 0.433 334 Y N 0.379 120.499 120.300 -0.300 0.000 2.102 334 Y HA -0.320 4.231 4.550 0.001 0.000 0.280 334 Y C 2.369 177.800 175.900 -0.782 0.000 1.178 334 Y CA 1.621 59.176 58.100 -0.908 0.000 1.146 334 Y CB -1.101 37.017 38.460 -0.569 0.000 0.968 334 Y HN 0.320 nan 8.280 nan 0.000 0.504 335 A N -0.746 121.821 122.820 -0.423 0.000 1.873 335 A HA -0.255 4.066 4.320 0.001 0.000 0.215 335 A C 2.303 179.704 177.584 -0.305 0.000 1.186 335 A CA 1.496 53.284 52.037 -0.415 0.000 0.616 335 A CB -1.723 17.132 19.000 -0.242 0.000 0.823 335 A HN 0.653 nan 8.150 nan 0.000 0.442 336 Y N 0.598 120.687 120.300 -0.352 0.000 2.256 336 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 336 Y C 2.515 178.016 175.900 -0.666 0.000 1.155 336 Y CA 1.195 58.989 58.100 -0.510 0.000 1.203 336 Y CB -0.217 38.078 38.460 -0.275 0.000 0.980 336 Y HN 0.360 nan 8.280 nan 0.000 0.530 337 A N -0.296 121.967 122.820 -0.928 0.000 1.825 337 A HA -0.176 4.145 4.320 0.001 0.000 0.214 337 A C 2.238 179.383 177.584 -0.733 0.000 1.206 337 A CA 2.088 53.330 52.037 -1.326 0.000 0.609 337 A CB -1.403 16.588 19.000 -1.681 0.000 0.851 337 A HN 0.271 nan 8.150 nan 0.000 0.445 338 V N 0.304 119.843 119.914 -0.625 0.000 2.439 338 V HA -0.273 3.848 4.120 0.001 0.000 0.253 338 V C 2.670 178.544 176.094 -0.368 0.000 1.074 338 V CA 2.166 64.204 62.300 -0.437 0.000 1.076 338 V CB -1.576 29.942 31.823 -0.508 0.000 0.664 338 V HN 0.672 nan 8.190 nan 0.000 0.461 339 G N -0.280 108.253 108.800 -0.446 0.000 2.396 339 G HA2 -0.187 3.774 3.960 0.001 0.000 0.214 339 G HA3 -0.187 3.774 3.960 0.001 0.000 0.214 339 G C 1.830 176.495 174.900 -0.393 0.000 1.166 339 G CA 1.117 46.014 45.100 -0.338 0.000 0.793 339 G HN 0.658 nan 8.290 nan 0.000 0.533 340 S N 0.265 115.601 115.700 -0.607 0.000 2.421 340 S HA 0.070 4.541 4.470 0.001 0.000 0.224 340 S C 1.398 175.840 174.600 -0.265 0.000 1.035 340 S CA 0.822 58.726 58.200 -0.494 0.000 0.953 340 S CB -0.192 62.544 63.200 -0.775 0.000 0.810 340 S HN 0.502 nan 8.310 nan 0.000 0.497 341 S N 1.977 117.547 115.700 -0.217 0.000 2.466 341 S HA 0.798 5.268 4.470 0.001 0.000 0.313 341 S C 0.076 174.620 174.600 -0.094 0.000 1.078 341 S CA -0.577 57.563 58.200 -0.101 0.000 1.115 341 S CB 0.598 63.797 63.200 -0.002 0.000 1.006 341 S HN 0.666 nan 8.310 nan 0.000 0.487 342 A N 3.273 126.042 122.820 -0.085 0.000 2.386 342 A HA 0.288 4.609 4.320 0.001 0.000 0.246 342 A C 1.014 178.567 177.584 -0.050 0.000 1.089 342 A CA -0.342 51.651 52.037 -0.073 0.000 0.790 342 A CB 0.014 18.978 19.000 -0.061 0.000 1.042 342 A HN 0.820 nan 8.150 nan 0.000 0.497 343 D N -0.088 120.283 120.400 -0.048 0.000 2.127 343 D HA -0.039 4.602 4.640 0.001 0.000 0.206 343 D C 0.162 176.446 176.300 -0.027 0.000 0.989 343 D CA 1.028 55.008 54.000 -0.034 0.000 0.877 343 D CB -0.329 40.448 40.800 -0.037 0.000 1.042 343 D HN 0.348 nan 8.370 nan 0.000 0.455 344 L N -0.210 120.996 121.223 -0.028 0.000 2.768 344 L HA -0.131 4.210 4.340 0.001 0.000 0.566 344 L C -0.864 175.995 176.870 -0.019 0.000 1.001 344 L CA 0.258 55.084 54.840 -0.022 0.000 1.287 344 L CB -1.633 40.413 42.059 -0.022 0.000 1.674 344 L HN 0.560 nan 8.230 nan 0.000 0.827 345 A N 4.170 126.978 122.820 -0.020 0.000 2.483 345 A HA 0.382 4.702 4.320 0.001 0.000 0.315 345 A C -0.239 177.326 177.584 -0.032 0.000 1.027 345 A CA -0.223 51.802 52.037 -0.021 0.000 0.996 345 A CB 0.770 19.756 19.000 -0.025 0.000 1.288 345 A HN 0.727 nan 8.150 nan 0.000 0.371 346 Q N 1.259 121.045 119.800 -0.023 0.000 2.326 346 Q HA 0.073 4.413 4.340 0.001 0.000 0.314 346 Q C 0.389 176.342 176.000 -0.077 0.000 1.091 346 Q CA 0.776 56.564 55.803 -0.025 0.000 0.974 346 Q CB 0.512 29.244 28.738 -0.011 0.000 1.220 346 Q HN 0.722 nan 8.270 nan 0.000 0.398 347 Q N 2.682 122.411 119.800 -0.119 0.000 2.532 347 Q HA 0.184 4.525 4.340 0.001 0.000 0.247 347 Q C -0.360 175.303 176.000 -0.563 0.000 0.872 347 Q CA 0.676 56.259 55.803 -0.367 0.000 0.963 347 Q CB 0.681 29.130 28.738 -0.481 0.000 1.159 347 Q HN 0.536 nan 8.270 nan 0.000 0.598 348 F N 0.198 120.145 119.950 -0.005 0.000 2.598 348 F HA 0.544 5.072 4.527 0.001 0.000 0.327 348 F C 0.501 176.296 175.800 -0.009 0.000 1.057 348 F CA -0.977 57.019 58.000 -0.006 0.000 0.957 348 F CB 1.629 40.625 39.000 -0.008 0.000 1.278 348 F HN 0.117 nan 8.300 nan 0.000 0.484 349 C N -1.493 117.922 119.300 0.192 0.000 3.254 349 C HA 0.836 5.296 4.460 0.001 0.000 0.374 349 C C -1.092 173.936 174.990 0.063 0.000 1.710 349 C CA -1.000 58.072 59.018 0.090 0.000 1.149 349 C CB 1.418 29.185 27.740 0.045 0.000 2.019 349 C HN 0.650 nan 8.230 nan 0.000 0.427 350 V N 1.252 121.184 119.914 0.030 0.000 2.570 350 V HA 0.667 4.787 4.120 0.001 0.000 0.271 350 V C 1.176 177.273 176.094 0.006 0.000 1.005 350 V CA 0.602 62.913 62.300 0.018 0.000 1.111 350 V CB -0.330 31.499 31.823 0.009 0.000 1.259 350 V HN 2.395 nan 8.190 nan 0.000 0.571 351 G N 1.897 110.702 108.800 0.009 0.000 2.284 351 G HA2 -0.282 3.678 3.960 0.001 0.000 0.261 351 G HA3 -0.282 3.678 3.960 0.001 0.000 0.261 351 G C 0.083 174.970 174.900 -0.022 0.000 0.997 351 G CA 0.595 45.696 45.100 0.002 0.000 0.621 351 G HN 0.820 nan 8.290 nan 0.000 0.534 352 D N 0.832 121.212 120.400 -0.034 0.000 2.414 352 D HA 0.535 5.175 4.640 0.001 0.000 0.232 352 D C -0.084 176.164 176.300 -0.087 0.000 1.070 352 D CA -0.377 53.578 54.000 -0.075 0.000 0.839 352 D CB -0.113 40.651 40.800 -0.059 0.000 1.079 352 D HN 0.744 nan 8.370 nan 0.000 0.521 353 N N 0.987 119.593 118.700 -0.156 0.000 2.277 353 N HA 0.216 4.957 4.740 0.001 0.000 0.286 353 N C -1.007 174.376 175.510 -0.213 0.000 1.140 353 N CA -1.164 51.809 53.050 -0.128 0.000 0.799 353 N CB 1.792 40.252 38.487 -0.044 0.000 1.596 353 N HN 0.063 nan 8.380 nan 0.000 0.473 354 K N 2.436 122.775 120.400 -0.102 0.000 2.336 354 K HA 0.024 4.344 4.320 0.001 0.000 0.290 354 K C -0.926 175.706 176.600 0.053 0.000 1.067 354 K CA -0.184 56.059 56.287 -0.073 0.000 0.962 354 K CB -0.048 32.438 32.500 -0.024 0.000 1.008 354 K HN 0.662 nan 8.250 nan 0.000 0.467 355 Y N 3.824 124.119 120.300 -0.008 0.000 2.730 355 Y HA -0.133 4.417 4.550 0.001 0.000 0.357 355 Y C 2.148 178.042 175.900 -0.010 0.000 1.167 355 Y CA -0.459 57.635 58.100 -0.009 0.000 1.579 355 Y CB 0.473 38.929 38.460 -0.007 0.000 1.262 355 Y HN 0.783 nan 8.280 nan 0.000 0.510 356 T N 3.235 117.877 114.554 0.145 0.000 2.620 356 T HA -0.166 4.185 4.350 0.001 0.000 0.267 356 T C -0.653 174.080 174.700 0.056 0.000 1.044 356 T CA 0.615 62.758 62.100 0.071 0.000 1.161 356 T CB -0.898 67.995 68.868 0.041 0.000 0.862 356 T HN 0.398 nan 8.240 nan 0.000 0.438 367 N N -0.153 118.634 118.700 0.145 0.000 2.857 367 N HA -0.169 4.571 4.740 0.001 0.000 0.242 367 N C 0.077 175.808 175.510 0.368 0.000 0.983 367 N CA 1.416 54.617 53.050 0.252 0.000 0.934 367 N CB -1.310 37.258 38.487 0.135 0.000 1.115 367 N HN 1.060 nan 8.380 nan 0.000 0.593 368 A N 0.977 123.914 122.820 0.195 0.000 2.451 368 A HA 0.414 4.734 4.320 0.001 0.000 0.266 368 A C -1.658 175.879 177.584 -0.078 0.000 1.119 368 A CA -0.654 51.428 52.037 0.075 0.000 0.786 368 A CB 0.215 19.221 19.000 0.009 0.000 1.061 368 A HN 0.095 nan 8.150 nan 0.000 0.503 369 P HA 0.346 nan 4.420 nan 0.000 0.278 369 P C -2.629 174.026 177.300 -1.074 0.000 1.238 369 P CA -1.320 60.990 63.100 -1.317 0.000 0.794 369 P CB 0.046 30.992 31.700 -1.256 0.000 0.955 370 P HA 0.008 nan 4.420 nan 0.000 0.271 370 P C 1.107 178.076 177.300 -0.552 0.000 1.233 370 P CA 0.134 62.687 63.100 -0.913 0.000 0.795 370 P CB 0.403 31.404 31.700 -1.166 0.000 0.936 371 Q N 0.081 119.715 119.800 -0.277 0.000 1.922 371 Q HA 0.034 4.375 4.340 0.001 0.000 0.201 371 Q C 1.601 177.605 176.000 0.006 0.000 0.979 371 Q CA 1.629 57.365 55.803 -0.112 0.000 0.841 371 Q CB -0.832 27.862 28.738 -0.073 0.000 0.903 371 Q HN 0.639 nan 8.270 nan 0.000 0.431 372 G N 0.060 108.904 108.800 0.073 0.000 2.975 372 G HA2 0.220 4.181 3.960 0.001 0.000 0.159 372 G HA3 0.220 4.181 3.960 0.001 0.000 0.159 372 G C -0.170 174.948 174.900 0.364 0.000 1.525 372 G CA -0.558 44.638 45.100 0.159 0.000 1.075 372 G HN 0.113 nan 8.290 nan 0.000 0.574 373 R N 0.189 120.887 120.500 0.330 0.000 2.997 373 R HA 0.245 4.586 4.340 0.001 0.000 0.358 373 R C -1.150 175.474 176.300 0.539 0.000 1.191 373 R CA -0.254 56.110 56.100 0.439 0.000 1.113 373 R CB 0.485 30.938 30.300 0.255 0.000 1.433 373 R HN 0.419 nan 8.270 nan 0.000 0.584 374 D N -0.363 120.338 120.400 0.502 0.000 2.264 374 D HA 0.067 4.707 4.640 0.001 0.000 0.250 374 D C 1.398 177.841 176.300 0.239 0.000 1.113 374 D CA -0.330 53.848 54.000 0.296 0.000 0.871 374 D CB 1.563 42.456 40.800 0.155 0.000 1.167 374 D HN -0.158 nan 8.370 nan 0.000 0.447 375 V N 3.363 123.153 119.914 -0.207 0.000 2.332 375 V HA -0.229 3.891 4.120 0.001 0.000 0.248 375 V C 2.123 178.063 176.094 -0.256 0.000 1.055 375 V CA 1.452 63.332 62.300 -0.699 0.000 1.038 375 V CB -0.632 30.700 31.823 -0.818 0.000 0.651 375 V HN 0.597 nan 8.190 nan 0.000 0.450 376 V N -0.425 119.425 119.914 -0.106 0.000 2.407 376 V HA -0.170 3.950 4.120 0.001 0.000 0.245 376 V C 2.397 178.522 176.094 0.051 0.000 1.041 376 V CA 1.620 63.904 62.300 -0.027 0.000 1.040 376 V CB -0.733 31.076 31.823 -0.023 0.000 0.671 376 V HN 0.531 nan 8.190 nan 0.000 0.455 377 E N -0.641 119.598 120.200 0.066 0.000 2.058 377 E HA -0.261 4.089 4.350 0.001 0.000 0.194 377 E C 2.055 178.702 176.600 0.079 0.000 0.997 377 E CA 2.099 58.518 56.400 0.032 0.000 0.801 377 E CB -0.205 29.474 29.700 -0.035 0.000 0.746 377 E HN 0.724 nan 8.360 nan 0.000 0.450 378 W N 0.961 122.343 121.300 0.137 0.000 2.408 378 W HA -0.030 4.631 4.660 0.001 0.000 0.311 378 W C 2.263 178.995 176.519 0.355 0.000 1.190 378 W CA 0.294 57.813 57.345 0.290 0.000 1.321 378 W CB -0.600 29.068 29.460 0.347 0.000 1.143 378 W HN 0.029 nan 8.180 nan 0.000 0.501 379 L N 0.155 121.608 121.223 0.383 0.000 2.021 379 L HA -0.261 4.080 4.340 0.001 0.000 0.215 379 L C 2.524 179.578 176.870 0.307 0.000 1.074 379 L CA 1.848 56.852 54.840 0.273 0.000 0.760 379 L CB -1.199 40.904 42.059 0.073 0.000 0.889 379 L HN 0.192 nan 8.230 nan 0.000 0.433 380 G N -1.503 107.437 108.800 0.233 0.000 2.402 380 G HA2 -0.341 3.619 3.960 0.001 0.000 0.216 380 G HA3 -0.341 3.619 3.960 0.001 0.000 0.216 380 G C 1.210 176.236 174.900 0.210 0.000 1.162 380 G CA 0.571 45.775 45.100 0.172 0.000 0.777 380 G HN 0.595 nan 8.290 nan 0.000 0.539 381 W N 0.438 121.791 121.300 0.088 0.000 2.392 381 W HA 0.047 4.707 4.660 0.001 0.000 0.279 381 W C 1.923 178.559 176.519 0.196 0.000 1.225 381 W CA 0.929 58.319 57.345 0.075 0.000 1.233 381 W CB -0.199 29.235 29.460 -0.044 0.000 1.122 381 W HN 0.109 nan 8.180 nan 0.000 0.561 382 F N 1.424 121.472 119.950 0.163 0.000 2.098 382 F HA -0.122 4.405 4.527 0.001 0.000 0.294 382 F C 2.490 178.225 175.800 -0.108 0.000 1.107 382 F CA 2.143 60.130 58.000 -0.021 0.000 1.234 382 F CB -0.766 38.375 39.000 0.235 0.000 1.002 382 F HN -0.248 nan 8.300 nan 0.000 0.472 383 E N 0.402 120.664 120.200 0.103 0.000 2.164 383 E HA -0.324 4.027 4.350 0.001 0.000 0.206 383 E C 1.867 178.372 176.600 -0.159 0.000 1.032 383 E CA 2.013 58.401 56.400 -0.020 0.000 0.832 383 E CB -0.626 29.097 29.700 0.038 0.000 0.742 383 E HN 0.464 nan 8.360 nan 0.000 0.460 384 D N 0.320 120.602 120.400 -0.196 0.000 2.106 384 D HA -0.155 4.486 4.640 0.001 0.000 0.191 384 D C 1.352 177.423 176.300 -0.382 0.000 0.997 384 D CA 1.090 54.928 54.000 -0.269 0.000 0.834 384 D CB -0.143 40.463 40.800 -0.322 0.000 0.956 384 D HN -0.025 nan 8.370 nan 0.000 0.448 385 Q N 0.138 119.571 119.800 -0.611 0.000 2.307 385 Q HA 0.170 4.510 4.340 0.001 0.000 0.216 385 Q C -0.495 175.218 176.000 -0.478 0.000 0.931 385 Q CA 0.143 55.591 55.803 -0.592 0.000 0.953 385 Q CB -0.950 27.302 28.738 -0.809 0.000 1.006 385 Q HN 0.326 nan 8.270 nan 0.000 0.472 386 N N 0.126 118.606 118.700 -0.367 0.000 2.829 386 N HA -0.234 4.507 4.740 0.001 0.000 0.250 386 N C -1.091 174.217 175.510 -0.336 0.000 1.090 386 N CA 0.420 53.307 53.050 -0.272 0.000 0.781 386 N CB -0.570 37.796 38.487 -0.203 0.000 1.124 386 N HN 0.321 nan 8.380 nan 0.000 0.559 387 R N -0.828 119.337 120.500 -0.559 0.000 3.158 387 R HA -0.210 4.130 4.340 0.001 0.000 0.244 387 R C -0.611 175.339 176.300 -0.583 0.000 0.900 387 R CA 1.143 56.806 56.100 -0.728 0.000 0.618 387 R CB -1.271 28.984 30.300 -0.074 0.000 1.061 387 R HN 0.447 nan 8.270 nan 0.000 0.471 388 K N 0.659 120.558 120.400 -0.835 0.000 2.575 388 K HA 0.253 4.574 4.320 0.001 0.000 0.255 388 K C -2.670 173.836 176.600 -0.156 0.000 0.953 388 K CA -1.787 54.357 56.287 -0.238 0.000 0.840 388 K CB 1.915 34.328 32.500 -0.145 0.000 1.303 388 K HN -0.209 nan 8.250 nan 0.000 0.438 389 P HA -0.053 nan 4.420 nan 0.000 0.263 389 P C -0.014 177.328 177.300 0.071 0.000 1.195 389 P CA 0.130 63.352 63.100 0.204 0.000 0.762 389 P CB 0.424 32.273 31.700 0.248 0.000 0.799 390 T N 1.693 116.282 114.554 0.057 0.000 2.726 390 T HA 0.178 4.528 4.350 0.001 0.000 0.294 390 T C -1.718 172.999 174.700 0.028 0.000 1.013 390 T CA -1.226 60.893 62.100 0.032 0.000 0.996 390 T CB -0.125 68.802 68.868 0.097 0.000 1.016 390 T HN 0.146 nan 8.240 nan 0.000 0.529 391 P HA 0.052 nan 4.420 nan 0.000 0.218 391 P C 1.117 178.440 177.300 0.037 0.000 1.152 391 P CA 0.856 63.980 63.100 0.039 0.000 0.826 391 P CB -0.044 31.683 31.700 0.044 0.000 0.790 392 D N -0.182 120.248 120.400 0.050 0.000 2.144 392 D HA -0.162 4.478 4.640 0.001 0.000 0.200 392 D C 1.893 178.184 176.300 -0.015 0.000 0.978 392 D CA 1.181 55.224 54.000 0.073 0.000 0.833 392 D CB -0.531 40.361 40.800 0.152 0.000 0.961 392 D HN 0.075 nan 8.370 nan 0.000 0.470 393 M N -1.262 118.173 119.600 -0.274 0.000 2.254 393 M HA -0.008 4.473 4.480 0.001 0.000 0.265 393 M C 2.022 178.215 176.300 -0.178 0.000 1.066 393 M CA 1.079 56.001 55.300 -0.630 0.000 1.123 393 M CB -0.245 31.621 32.600 -1.223 0.000 1.388 393 M HN 0.010 nan 8.290 nan 0.000 0.425 394 M N 0.929 120.488 119.600 -0.069 0.000 2.254 394 M HA -0.101 4.379 4.480 0.001 0.000 0.265 394 M C 2.177 178.478 176.300 0.002 0.000 1.066 394 M CA 1.720 57.017 55.300 -0.006 0.000 1.123 394 M CB -0.325 32.316 32.600 0.068 0.000 1.388 394 M HN 0.368 nan 8.290 nan 0.000 0.425 395 Q N -1.095 118.725 119.800 0.033 0.000 2.119 395 Q HA -0.191 4.149 4.340 0.001 0.000 0.201 395 Q C 1.882 177.916 176.000 0.057 0.000 0.972 395 Q CA 1.900 57.734 55.803 0.052 0.000 0.847 395 Q CB -0.653 28.129 28.738 0.074 0.000 0.903 395 Q HN 0.717 nan 8.270 nan 0.000 0.433 396 Y N -0.282 119.990 120.300 -0.047 0.000 2.128 396 Y HA -0.281 4.269 4.550 0.001 0.000 0.284 396 Y C 2.011 177.836 175.900 -0.126 0.000 1.154 396 Y CA 1.761 59.843 58.100 -0.030 0.000 1.149 396 Y CB -0.317 38.189 38.460 0.077 0.000 0.976 396 Y HN 0.209 nan 8.280 nan 0.000 0.505 397 A N 0.217 122.897 122.820 -0.234 0.000 1.940 397 A HA -0.254 4.066 4.320 0.001 0.000 0.219 397 A C 2.236 179.636 177.584 -0.306 0.000 1.176 397 A CA 2.019 53.734 52.037 -0.536 0.000 0.631 397 A CB -0.763 17.476 19.000 -1.268 0.000 0.814 397 A HN 0.550 nan 8.150 nan 0.000 0.446 398 K N -0.483 119.833 120.400 -0.141 0.000 2.002 398 K HA -0.143 4.177 4.320 0.001 0.000 0.209 398 K C 2.293 178.849 176.600 -0.074 0.000 1.048 398 K CA 1.355 57.624 56.287 -0.030 0.000 0.930 398 K CB -0.213 32.297 32.500 0.016 0.000 0.714 398 K HN 0.421 nan 8.250 nan 0.000 0.438 399 R N -0.145 120.286 120.500 -0.115 0.000 2.127 399 R HA -0.130 4.210 4.340 0.001 0.000 0.238 399 R C 2.261 178.452 176.300 -0.181 0.000 1.134 399 R CA 1.253 57.276 56.100 -0.129 0.000 0.975 399 R CB -0.285 29.940 30.300 -0.125 0.000 0.865 399 R HN 0.263 nan 8.270 nan 0.000 0.447 400 A N 0.521 123.172 122.820 -0.281 0.000 2.014 400 A HA -0.069 4.251 4.320 0.001 0.000 0.218 400 A C 2.141 179.634 177.584 -0.151 0.000 1.163 400 A CA 1.452 53.322 52.037 -0.279 0.000 0.652 400 A CB -0.032 18.720 19.000 -0.412 0.000 0.808 400 A HN 0.264 nan 8.150 nan 0.000 0.449 401 V N -2.669 117.190 119.914 -0.093 0.000 3.455 401 V HA 0.248 4.369 4.120 0.001 0.000 0.250 401 V C 1.252 177.336 176.094 -0.016 0.000 1.230 401 V CA 0.378 62.663 62.300 -0.024 0.000 1.105 401 V CB -1.226 30.633 31.823 0.061 0.000 0.850 401 V HN 0.557 nan 8.190 nan 0.000 0.461 402 M N 1.711 121.299 119.600 -0.020 0.000 2.198 402 M HA 0.300 4.781 4.480 0.001 0.000 0.292 402 M C 1.308 177.591 176.300 -0.028 0.000 1.150 402 M CA 1.146 56.435 55.300 -0.018 0.000 1.168 402 M CB 0.024 32.614 32.600 -0.017 0.000 1.388 402 M HN 0.929 nan 8.290 nan 0.000 0.447 403 S N -1.614 114.072 115.700 -0.023 0.000 3.143 403 S HA -0.176 4.295 4.470 0.001 0.000 0.291 403 S C -0.181 174.402 174.600 -0.028 0.000 1.294 403 S CA 1.106 59.291 58.200 -0.026 0.000 1.115 403 S CB -2.412 60.770 63.200 -0.030 0.000 1.318 403 S HN 0.719 nan 8.310 nan 0.000 0.685 404 L N 1.102 122.309 121.223 -0.027 0.000 2.371 404 L HA 0.599 4.940 4.340 0.001 0.000 0.272 404 L C 0.535 177.393 176.870 -0.020 0.000 1.124 404 L CA 0.029 54.854 54.840 -0.025 0.000 0.816 404 L CB 1.247 43.292 42.059 -0.023 0.000 1.129 404 L HN 0.453 nan 8.230 nan 0.000 0.448 405 Q N 0.303 120.092 119.800 -0.019 0.000 2.495 405 Q HA 0.550 4.890 4.340 0.001 0.000 0.287 405 Q C -0.094 175.897 176.000 -0.015 0.000 1.078 405 Q CA 0.005 55.799 55.803 -0.016 0.000 0.793 405 Q CB 2.215 30.944 28.738 -0.015 0.000 1.459 405 Q HN 0.720 nan 8.270 nan 0.000 0.422 406 G N 1.286 110.078 108.800 -0.012 0.000 2.291 406 G HA2 -0.215 3.745 3.960 0.001 0.000 0.271 406 G HA3 -0.215 3.745 3.960 0.001 0.000 0.271 406 G C -0.730 174.164 174.900 -0.010 0.000 1.099 406 G CA -0.106 44.987 45.100 -0.011 0.000 0.919 406 G HN 0.356 nan 8.290 nan 0.000 0.496 407 L N 0.588 121.806 121.223 -0.008 0.000 2.261 407 L HA 0.394 4.735 4.340 0.001 0.000 0.289 407 L C 1.433 178.303 176.870 -0.000 0.000 1.059 407 L CA -0.800 54.037 54.840 -0.004 0.000 0.816 407 L CB 0.652 42.709 42.059 -0.003 0.000 1.191 407 L HN 0.267 nan 8.230 nan 0.000 0.431 408 R N 1.887 122.389 120.500 0.002 0.000 2.784 408 R HA 0.114 4.454 4.340 0.001 0.000 0.266 408 R C 0.007 176.316 176.300 0.015 0.000 1.044 408 R CA -0.181 55.923 56.100 0.007 0.000 1.151 408 R CB 0.656 30.960 30.300 0.006 0.000 1.037 408 R HN 0.527 nan 8.270 nan 0.000 0.478 409 E N 1.088 121.299 120.200 0.017 0.000 2.283 409 E HA 0.030 4.380 4.350 0.001 0.000 0.271 409 E C -0.404 176.218 176.600 0.036 0.000 1.031 409 E CA -0.544 55.869 56.400 0.022 0.000 0.868 409 E CB 0.703 30.413 29.700 0.016 0.000 1.094 409 E HN 0.311 nan 8.360 nan 0.000 0.401 410 K N 1.287 121.715 120.400 0.047 0.000 3.071 410 K HA -0.148 4.172 4.320 0.001 0.000 0.265 410 K C -0.927 175.722 176.600 0.082 0.000 1.060 410 K CA 1.066 57.394 56.287 0.068 0.000 0.767 410 K CB -1.908 30.629 32.500 0.061 0.000 1.241 410 K HN 0.757 nan 8.250 nan 0.000 0.486 411 T N -2.421 112.181 114.554 0.080 0.000 2.950 411 T HA 0.541 4.891 4.350 0.001 0.000 0.288 411 T C 1.526 176.286 174.700 0.099 0.000 1.035 411 T CA -0.460 61.687 62.100 0.078 0.000 1.028 411 T CB 1.284 70.180 68.868 0.047 0.000 1.109 411 T HN 0.129 nan 8.240 nan 0.000 0.514 412 I N -0.739 119.866 120.570 0.058 0.000 2.830 412 I HA 0.276 4.447 4.170 0.001 0.000 0.263 412 I C 2.139 178.281 176.117 0.042 0.000 1.230 412 I CA 0.794 62.099 61.300 0.008 0.000 1.480 412 I CB -1.155 36.722 38.000 -0.205 0.000 1.095 412 I HN 0.746 nan 8.210 nan 0.000 0.455 413 G N 1.312 110.128 108.800 0.026 0.000 2.414 413 G HA2 -0.291 3.669 3.960 0.001 0.000 0.215 413 G HA3 -0.291 3.669 3.960 0.001 0.000 0.215 413 G C 1.694 176.623 174.900 0.048 0.000 1.188 413 G CA 0.900 46.014 45.100 0.023 0.000 0.783 413 G HN 0.505 nan 8.290 nan 0.000 0.537 414 K N -0.751 119.681 120.400 0.054 0.000 2.148 414 K HA -0.106 4.215 4.320 0.001 0.000 0.204 414 K C 2.103 178.729 176.600 0.043 0.000 1.050 414 K CA 0.984 57.293 56.287 0.037 0.000 0.942 414 K CB -0.384 32.135 32.500 0.032 0.000 0.724 414 K HN 0.373 nan 8.250 nan 0.000 0.446 415 Y N 0.575 120.859 120.300 -0.027 0.000 2.133 415 Y HA -0.156 4.395 4.550 0.001 0.000 0.287 415 Y C 2.035 177.896 175.900 -0.064 0.000 1.134 415 Y CA 1.776 59.852 58.100 -0.040 0.000 1.133 415 Y CB -0.587 37.879 38.460 0.010 0.000 0.987 415 Y HN 0.125 nan 8.280 nan 0.000 0.502 416 A N 0.391 123.337 122.820 0.210 0.000 1.902 416 A HA -0.231 4.089 4.320 0.001 0.000 0.217 416 A C 2.301 179.908 177.584 0.039 0.000 1.181 416 A CA 2.020 54.156 52.037 0.165 0.000 0.623 416 A CB -0.798 18.341 19.000 0.233 0.000 0.818 416 A HN 0.549 nan 8.150 nan 0.000 0.443 417 K N -0.328 120.077 120.400 0.008 0.000 2.057 417 K HA -0.088 4.233 4.320 0.001 0.000 0.206 417 K C 2.182 178.735 176.600 -0.079 0.000 1.050 417 K CA 1.487 57.770 56.287 -0.007 0.000 0.935 417 K CB -0.170 32.323 32.500 -0.011 0.000 0.715 417 K HN 0.414 nan 8.250 nan 0.000 0.439 418 S N 0.655 116.259 115.700 -0.161 0.000 2.399 418 S HA -0.148 4.322 4.470 0.001 0.000 0.231 418 S C 1.696 176.108 174.600 -0.312 0.000 1.022 418 S CA 1.503 59.572 58.200 -0.218 0.000 0.983 418 S CB -0.148 62.903 63.200 -0.249 0.000 0.803 418 S HN 0.382 nan 8.310 nan 0.000 0.480 419 E N 0.123 120.023 120.200 -0.500 0.000 2.170 419 E HA 0.091 4.442 4.350 0.001 0.000 0.191 419 E C 1.106 177.347 176.600 -0.597 0.000 0.981 419 E CA 0.943 56.928 56.400 -0.691 0.000 0.830 419 E CB -0.016 29.037 29.700 -1.079 0.000 0.775 419 E HN 0.618 nan 8.360 nan 0.000 0.470 420 F N -0.851 119.058 119.950 -0.070 0.000 2.712 420 F HA 0.236 4.763 4.527 0.001 0.000 0.297 420 F C 0.563 176.341 175.800 -0.035 0.000 1.114 420 F CA -0.579 57.401 58.000 -0.033 0.000 1.305 420 F CB 0.718 39.707 39.000 -0.019 0.000 1.086 420 F HN -0.153 nan 8.300 nan 0.000 0.599 421 D N 2.841 123.298 120.400 0.096 0.000 2.468 421 D HA 0.271 4.912 4.640 0.001 0.000 0.218 421 D C -0.396 175.912 176.300 0.014 0.000 1.155 421 D CA 0.210 54.238 54.000 0.047 0.000 0.924 421 D CB -0.157 40.655 40.800 0.021 0.000 1.029 421 D HN 0.378 nan 8.370 nan 0.000 0.515 422 K N 0.000 120.415 120.400 0.025 0.000 2.780 422 K HA 0.000 4.321 4.320 0.001 0.000 0.191 422 K CA 0.000 56.293 56.287 0.011 0.000 0.838 422 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543