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 1d2f_1_B DATA FIRST_RESID 2 DATA SEQUENCE FDFSKVVXXX XXXXXXXXXX XXXXXXXXLL PFTISDMDFA TAPCIIEALN DATA SEQUENCE QRLMHGVFGY SRWKNDEFLA AIAHWFSTQH YTAIDSQTVV YGPSVIYMVS DATA SEQUENCE ELIRQWSETG EGVVIHTPAY DAFYKAIEGN QRTVMPVALE KQADGWFCDM DATA SEQUENCE GKLEAVLAKP ECKIMLLCSP QNPTGKVWTC DELEIMADLC ERHGVRVISD DATA SEQUENCE EIHMDMVWGE QPHIPWSNVA RGDWALLTSG SKSFNIPALT GAYGIIENSS DATA SEQUENCE SRDAYLSALK GRDGLSSPSV LALTAHIAAY QQGAPWLDAL RIYLKDNLTY DATA SEQUENCE IADKMNAAFP ELNWQIPQST YLAWLDLRPL NIDDNALQKA LIEQEKVAIM DATA SEQUENCE PGYTYGEEGR GFVRLNAGCP RSKLEKGVAG LINAIRAVR 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.536 175.800 -0.439 0.000 0.967 2 F CA 0.000 57.847 58.000 -0.255 0.000 1.383 2 F CB 0.000 38.900 39.000 -0.167 0.000 1.145 3 D N 2.172 122.322 120.400 -0.415 0.000 2.481 3 D HA 0.561 5.199 4.640 -0.004 0.000 0.246 3 D C -0.388 175.510 176.300 -0.671 0.000 1.109 3 D CA -0.289 53.474 54.000 -0.395 0.000 0.845 3 D CB 0.847 41.548 40.800 -0.166 0.000 1.160 3 D HN 0.236 nan 8.370 nan 0.000 0.534 4 F N 1.118 120.787 119.950 -0.469 0.000 2.695 4 F HA 0.214 4.739 4.527 -0.004 0.000 0.303 4 F C 1.595 177.175 175.800 -0.367 0.000 1.091 4 F CA -0.321 57.274 58.000 -0.675 0.000 1.300 4 F CB 0.533 38.551 39.000 -1.636 0.000 1.071 4 F HN 0.225 nan 8.300 nan 0.000 0.578 5 S N 1.368 117.023 115.700 -0.075 0.000 2.994 5 S HA 0.101 4.569 4.470 -0.004 0.000 0.247 5 S C 0.230 174.885 174.600 0.091 0.000 1.323 5 S CA -0.008 58.269 58.200 0.129 0.000 1.246 5 S CB -0.554 62.741 63.200 0.159 0.000 0.994 5 S HN 0.103 nan 8.310 nan 0.000 0.484 6 K N 1.665 122.123 120.400 0.097 0.000 2.581 6 K HA 0.253 4.570 4.320 -0.004 0.000 0.249 6 K C -1.274 175.384 176.600 0.097 0.000 0.966 6 K CA -0.396 55.936 56.287 0.074 0.000 0.811 6 K CB 1.728 34.246 32.500 0.031 0.000 1.223 6 K HN -0.013 nan 8.250 nan 0.000 0.438 7 V N 4.842 124.798 119.914 0.069 0.000 2.439 7 V HA 0.114 4.232 4.120 -0.004 0.000 0.271 7 V C 0.761 176.875 176.094 0.034 0.000 1.040 7 V CA -0.409 61.919 62.300 0.046 0.000 1.002 7 V CB 1.013 32.852 31.823 0.027 0.000 1.000 7 V HN 0.460 nan 8.190 nan 0.000 0.477 31 L N 6.548 127.808 121.223 0.063 0.000 2.433 31 L HA 0.570 4.908 4.340 -0.004 0.000 0.275 31 L C -2.150 174.721 176.870 0.002 0.000 1.128 31 L CA -0.737 54.114 54.840 0.018 0.000 0.875 31 L CB 0.441 42.575 42.059 0.126 0.000 1.171 31 L HN 0.346 nan 8.230 nan 0.000 0.463 32 P HA 0.232 nan 4.420 nan 0.000 0.290 32 P C -0.988 176.044 177.300 -0.446 0.000 1.276 32 P CA -0.159 62.849 63.100 -0.154 0.000 0.808 32 P CB 0.865 32.505 31.700 -0.101 0.000 0.966 33 F N 0.718 120.689 119.950 0.035 0.000 2.777 33 F HA 0.140 4.665 4.527 -0.004 0.000 0.361 33 F C 1.541 177.382 175.800 0.068 0.000 1.254 33 F CA -0.159 57.871 58.000 0.050 0.000 1.181 33 F CB 0.104 39.135 39.000 0.050 0.000 1.082 33 F HN 0.195 nan 8.300 nan 0.000 0.510 34 T N -2.062 112.592 114.554 0.166 0.000 3.040 34 T HA 0.342 4.690 4.350 -0.004 0.000 0.250 34 T C 0.564 175.336 174.700 0.120 0.000 1.058 34 T CA 0.134 62.319 62.100 0.142 0.000 0.988 34 T CB -0.214 68.715 68.868 0.102 0.000 0.993 34 T HN 0.251 nan 8.240 nan 0.000 0.519 35 I N -1.287 119.348 120.570 0.109 0.000 2.603 35 I HA 0.591 4.758 4.170 -0.004 0.000 0.300 35 I C 0.968 177.181 176.117 0.160 0.000 1.017 35 I CA -1.195 60.173 61.300 0.113 0.000 1.098 35 I CB 1.895 39.942 38.000 0.078 0.000 1.279 35 I HN -0.213 nan 8.210 nan 0.000 0.437 36 S N 1.916 117.719 115.700 0.172 0.000 2.434 36 S HA -0.236 4.232 4.470 -0.004 0.000 0.243 36 S C 0.569 175.345 174.600 0.294 0.000 1.045 36 S CA 1.838 60.163 58.200 0.209 0.000 1.019 36 S CB -1.092 62.220 63.200 0.186 0.000 0.811 36 S HN 0.948 nan 8.310 nan 0.000 0.485 37 D N -0.002 120.534 120.400 0.226 0.000 2.506 37 D HA 0.460 5.097 4.640 -0.004 0.000 0.272 37 D C 0.139 176.510 176.300 0.119 0.000 1.214 37 D CA -0.630 53.495 54.000 0.208 0.000 1.067 37 D CB 0.324 41.197 40.800 0.121 0.000 1.117 37 D HN 0.105 nan 8.370 nan 0.000 0.578 38 M N -0.824 118.771 119.600 -0.007 0.000 2.753 38 M HA 0.243 4.721 4.480 -0.004 0.000 0.299 38 M C -0.218 175.957 176.300 -0.209 0.000 1.219 38 M CA -0.776 54.408 55.300 -0.193 0.000 0.900 38 M CB 1.294 33.773 32.600 -0.202 0.000 1.628 38 M HN 0.186 nan 8.290 nan 0.000 0.502 39 D N 0.239 120.354 120.400 -0.475 0.000 2.363 39 D HA 0.248 4.885 4.640 -0.004 0.000 0.214 39 D C -0.544 175.569 176.300 -0.312 0.000 1.093 39 D CA 0.393 54.163 54.000 -0.385 0.000 0.837 39 D CB 0.001 40.541 40.800 -0.432 0.000 0.948 39 D HN 0.224 nan 8.370 nan 0.000 0.507 40 F N 0.865 120.865 119.950 0.083 0.000 2.378 40 F HA 0.561 5.085 4.527 -0.004 0.000 0.325 40 F C 1.105 177.010 175.800 0.174 0.000 1.097 40 F CA -1.444 56.654 58.000 0.163 0.000 1.079 40 F CB 0.823 39.992 39.000 0.282 0.000 1.240 40 F HN -0.259 nan 8.300 nan 0.000 0.519 41 A N 1.191 124.247 122.820 0.395 0.000 2.340 41 A HA 0.507 4.825 4.320 -0.004 0.000 0.268 41 A C 0.129 177.866 177.584 0.255 0.000 1.100 41 A CA -0.548 51.627 52.037 0.230 0.000 0.803 41 A CB 0.038 19.127 19.000 0.148 0.000 1.043 41 A HN 0.771 nan 8.150 nan 0.000 0.488 42 T N 1.289 115.877 114.554 0.057 0.000 2.640 42 T HA 0.409 4.757 4.350 -0.004 0.000 0.316 42 T C 0.914 175.239 174.700 -0.625 0.000 1.036 42 T CA 0.401 62.370 62.100 -0.218 0.000 1.009 42 T CB 0.204 68.951 68.868 -0.201 0.000 1.017 42 T HN 1.194 nan 8.240 nan 0.000 0.530 43 A N 2.494 124.514 122.820 -1.334 0.000 2.511 43 A HA 0.291 4.609 4.320 -0.004 0.000 0.242 43 A C -0.721 176.531 177.584 -0.553 0.000 1.069 43 A CA -1.178 49.975 52.037 -1.474 0.000 0.763 43 A CB -0.210 18.093 19.000 -1.163 0.000 1.001 43 A HN 0.616 nan 8.150 nan 0.000 0.498 44 P HA -0.163 nan 4.420 nan 0.000 0.220 44 P C 1.586 178.841 177.300 -0.074 0.000 1.148 44 P CA 1.809 64.858 63.100 -0.086 0.000 0.803 44 P CB -0.457 31.280 31.700 0.061 0.000 0.782 45 C N -2.151 117.103 119.300 -0.076 0.000 2.432 45 C HA 0.065 4.522 4.460 -0.004 0.000 0.280 45 C C 2.698 177.622 174.990 -0.109 0.000 1.353 45 C CA -0.184 58.804 59.018 -0.050 0.000 1.766 45 C CB -2.149 25.587 27.740 -0.006 0.000 1.924 45 C HN 0.056 nan 8.230 nan 0.000 0.509 46 I N 0.978 121.434 120.570 -0.189 0.000 2.333 46 I HA -0.065 4.102 4.170 -0.004 0.000 0.246 46 I C 2.743 178.776 176.117 -0.139 0.000 1.106 46 I CA 1.434 62.608 61.300 -0.209 0.000 1.411 46 I CB -0.273 37.541 38.000 -0.309 0.000 1.082 46 I HN 0.245 nan 8.210 nan 0.000 0.420 47 I N 0.768 121.262 120.570 -0.126 0.000 2.142 47 I HA -0.325 3.843 4.170 -0.004 0.000 0.240 47 I C 2.612 178.700 176.117 -0.049 0.000 1.078 47 I CA 1.646 62.900 61.300 -0.077 0.000 1.343 47 I CB -0.419 37.542 38.000 -0.064 0.000 1.046 47 I HN 0.296 nan 8.210 nan 0.000 0.405 48 E N 1.245 121.420 120.200 -0.043 0.000 2.118 48 E HA -0.258 4.089 4.350 -0.004 0.000 0.195 48 E C 2.172 178.757 176.600 -0.025 0.000 0.992 48 E CA 1.402 57.787 56.400 -0.024 0.000 0.804 48 E CB -0.000 29.691 29.700 -0.014 0.000 0.741 48 E HN 0.507 nan 8.360 nan 0.000 0.458 49 A N 0.622 123.418 122.820 -0.041 0.000 1.929 49 A HA -0.057 4.260 4.320 -0.004 0.000 0.216 49 A C 2.136 179.703 177.584 -0.029 0.000 1.176 49 A CA 0.739 52.752 52.037 -0.039 0.000 0.628 49 A CB -0.401 18.563 19.000 -0.060 0.000 0.816 49 A HN 0.291 nan 8.150 nan 0.000 0.444 50 L N -0.487 120.717 121.223 -0.032 0.000 2.056 50 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 50 L C 2.487 179.368 176.870 0.018 0.000 1.078 50 L CA 1.568 56.403 54.840 -0.007 0.000 0.749 50 L CB -0.558 41.491 42.059 -0.016 0.000 0.901 50 L HN 0.542 nan 8.230 nan 0.000 0.433 51 N N -0.044 118.661 118.700 0.008 0.000 2.120 51 N HA -0.270 4.468 4.740 -0.004 0.000 0.188 51 N C 1.924 177.448 175.510 0.024 0.000 1.024 51 N CA 1.414 54.475 53.050 0.019 0.000 0.852 51 N CB -0.021 38.470 38.487 0.007 0.000 1.003 51 N HN 0.259 nan 8.380 nan 0.000 0.424 52 Q N -0.309 119.497 119.800 0.010 0.000 2.050 52 Q HA -0.171 4.166 4.340 -0.004 0.000 0.202 52 Q C 2.010 178.018 176.000 0.013 0.000 0.980 52 Q CA 1.265 57.073 55.803 0.008 0.000 0.840 52 Q CB -0.103 28.633 28.738 -0.004 0.000 0.898 52 Q HN 0.196 nan 8.270 nan 0.000 0.424 53 R N 0.380 120.884 120.500 0.006 0.000 2.152 53 R HA -0.073 4.265 4.340 -0.004 0.000 0.232 53 R C 2.044 178.359 176.300 0.024 0.000 1.117 53 R CA 0.802 56.896 56.100 -0.009 0.000 0.981 53 R CB -0.685 29.610 30.300 -0.009 0.000 0.870 53 R HN 0.320 nan 8.270 nan 0.000 0.451 54 L N -0.351 120.923 121.223 0.085 0.000 2.027 54 L HA -0.060 4.278 4.340 -0.004 0.000 0.206 54 L C 1.435 178.363 176.870 0.097 0.000 1.074 54 L CA 1.639 56.581 54.840 0.171 0.000 0.745 54 L CB -0.549 41.596 42.059 0.144 0.000 0.898 54 L HN 0.265 nan 8.230 nan 0.000 0.433 55 M N -1.322 118.309 119.600 0.051 0.000 2.632 55 M HA -0.153 4.325 4.480 -0.004 0.000 0.256 55 M C 1.926 178.219 176.300 -0.012 0.000 1.080 55 M CA 0.852 56.164 55.300 0.020 0.000 1.084 55 M CB -1.705 30.904 32.600 0.015 0.000 1.439 55 M HN 0.333 nan 8.290 nan 0.000 0.509 56 H N -0.102 118.894 119.070 -0.124 0.000 2.529 56 H HA 0.016 4.571 4.556 -0.003 0.000 0.277 56 H C 1.570 176.762 175.328 -0.226 0.000 0.999 56 H CA 1.334 57.280 56.048 -0.170 0.000 1.256 56 H CB 0.399 30.037 29.762 -0.206 0.000 1.402 56 H HN 0.441 nan 8.280 nan 0.000 0.566 57 G N 0.774 109.412 108.800 -0.270 0.000 2.562 57 G HA2 -0.355 3.602 3.960 -0.004 0.000 0.241 57 G HA3 -0.355 3.602 3.960 -0.004 0.000 0.241 57 G C 0.504 175.168 174.900 -0.392 0.000 1.120 57 G CA 0.690 45.638 45.100 -0.253 0.000 0.673 57 G HN 0.325 nan 8.290 nan 0.000 0.519 58 V N 0.971 120.624 119.914 -0.435 0.000 2.530 58 V HA 0.580 4.698 4.120 -0.004 0.000 0.282 58 V C 0.345 176.142 176.094 -0.496 0.000 1.048 58 V CA 0.263 62.395 62.300 -0.279 0.000 0.997 58 V CB 1.033 32.801 31.823 -0.093 0.000 0.987 58 V HN 0.275 nan 8.190 nan 0.000 0.477 59 F N 2.727 122.674 119.950 -0.005 0.000 2.818 59 F HA 0.492 5.016 4.527 -0.004 0.000 0.369 59 F C 1.260 177.000 175.800 -0.100 0.000 1.327 59 F CA -0.387 57.590 58.000 -0.039 0.000 1.211 59 F CB 0.622 39.592 39.000 -0.051 0.000 1.036 59 F HN 0.636 nan 8.300 nan 0.000 0.510 60 G N -0.932 107.870 108.800 0.003 0.000 2.621 60 G HA2 0.133 4.090 3.960 -0.004 0.000 0.271 60 G HA3 0.133 4.090 3.960 -0.004 0.000 0.271 60 G C -0.799 174.059 174.900 -0.071 0.000 1.236 60 G CA -0.334 44.712 45.100 -0.089 0.000 0.958 60 G HN 0.116 nan 8.290 nan 0.000 0.512 61 Y N 0.010 120.317 120.300 0.011 0.000 2.717 61 Y HA 0.249 4.797 4.550 -0.004 0.000 0.330 61 Y C 1.178 177.059 175.900 -0.032 0.000 1.217 61 Y CA 0.487 58.581 58.100 -0.009 0.000 1.506 61 Y CB 0.446 38.897 38.460 -0.015 0.000 1.268 61 Y HN 0.234 nan 8.280 nan 0.000 0.561 62 S N 3.093 118.872 115.700 0.130 0.000 2.568 62 S HA 0.713 5.181 4.470 -0.004 0.000 0.293 62 S C -0.728 173.857 174.600 -0.026 0.000 1.089 62 S CA -1.140 57.069 58.200 0.015 0.000 0.945 62 S CB 1.704 64.886 63.200 -0.029 0.000 1.077 62 S HN 0.384 nan 8.310 nan 0.000 0.485 63 R N 1.905 122.352 120.500 -0.087 0.000 2.428 63 R HA 0.367 4.704 4.340 -0.004 0.000 0.294 63 R C 1.049 177.242 176.300 -0.179 0.000 1.000 63 R CA -0.765 55.235 56.100 -0.167 0.000 0.960 63 R CB 0.323 30.488 30.300 -0.225 0.000 1.076 63 R HN 0.896 nan 8.270 nan 0.000 0.475 64 W N 1.536 122.715 121.300 -0.201 0.000 2.737 64 W HA 0.164 4.822 4.660 -0.004 0.000 0.262 64 W C -0.131 176.368 176.519 -0.034 0.000 1.282 64 W CA -0.154 57.031 57.345 -0.267 0.000 1.386 64 W CB 0.161 29.381 29.460 -0.399 0.000 1.099 64 W HN 0.203 nan 8.180 nan 0.000 0.621 65 K N 2.814 122.722 120.400 -0.820 0.000 3.358 65 K HA -0.029 4.288 4.320 -0.004 0.000 0.297 65 K C -0.050 176.419 176.600 -0.218 0.000 1.064 65 K CA 0.084 55.961 56.287 -0.682 0.000 1.144 65 K CB -1.220 30.763 32.500 -0.862 0.000 1.289 65 K HN 0.099 nan 8.250 nan 0.000 0.372 66 N N 1.286 119.974 118.700 -0.019 0.000 2.444 66 N HA -0.003 4.734 4.740 -0.004 0.000 0.271 66 N C 0.126 175.698 175.510 0.103 0.000 1.069 66 N CA 0.076 53.143 53.050 0.028 0.000 0.965 66 N CB 1.204 39.715 38.487 0.040 0.000 1.092 66 N HN 0.011 nan 8.380 nan 0.000 0.476 67 D N 2.534 122.960 120.400 0.045 0.000 2.123 67 D HA -0.156 4.481 4.640 -0.004 0.000 0.196 67 D C 1.205 177.551 176.300 0.077 0.000 0.992 67 D CA 1.584 55.615 54.000 0.051 0.000 0.833 67 D CB 0.311 41.124 40.800 0.021 0.000 0.954 67 D HN 0.692 nan 8.370 nan 0.000 0.455 68 E N -0.514 119.735 120.200 0.081 0.000 2.058 68 E HA -0.195 4.153 4.350 -0.004 0.000 0.194 68 E C 1.844 178.532 176.600 0.147 0.000 0.997 68 E CA 0.590 57.044 56.400 0.090 0.000 0.801 68 E CB -0.190 29.551 29.700 0.068 0.000 0.746 68 E HN 0.265 nan 8.360 nan 0.000 0.450 69 F N 1.486 121.449 119.950 0.020 0.000 2.046 69 F HA -0.232 4.293 4.527 -0.004 0.000 0.297 69 F C 1.948 177.777 175.800 0.049 0.000 1.123 69 F CA 1.212 59.228 58.000 0.026 0.000 1.199 69 F CB -0.363 38.658 39.000 0.035 0.000 0.972 69 F HN -0.055 nan 8.300 nan 0.000 0.474 70 L N 0.599 121.824 121.223 0.003 0.000 2.046 70 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 70 L C 2.751 179.600 176.870 -0.036 0.000 1.077 70 L CA 1.968 56.755 54.840 -0.088 0.000 0.747 70 L CB -1.926 40.162 42.059 0.048 0.000 0.896 70 L HN 0.272 nan 8.230 nan 0.000 0.432 71 A N -0.884 121.957 122.820 0.034 0.000 1.933 71 A HA -0.101 4.216 4.320 -0.004 0.000 0.218 71 A C 2.487 180.146 177.584 0.125 0.000 1.175 71 A CA 1.622 53.702 52.037 0.072 0.000 0.628 71 A CB -0.771 18.268 19.000 0.065 0.000 0.814 71 A HN 0.385 nan 8.150 nan 0.000 0.444 72 A N 0.020 122.909 122.820 0.115 0.000 1.898 72 A HA -0.048 4.269 4.320 -0.004 0.000 0.216 72 A C 2.102 179.883 177.584 0.329 0.000 1.181 72 A CA 1.436 53.614 52.037 0.236 0.000 0.620 72 A CB -0.555 18.567 19.000 0.202 0.000 0.819 72 A HN 0.497 nan 8.150 nan 0.000 0.442 73 I N -0.261 120.377 120.570 0.114 0.000 2.179 73 I HA -0.274 3.893 4.170 -0.004 0.000 0.242 73 I C 3.002 179.266 176.117 0.244 0.000 1.088 73 I CA 1.079 62.443 61.300 0.106 0.000 1.357 73 I CB -0.431 37.389 38.000 -0.299 0.000 1.051 73 I HN 0.355 nan 8.210 nan 0.000 0.409 74 A N 0.250 123.157 122.820 0.145 0.000 1.908 74 A HA -0.323 3.995 4.320 -0.004 0.000 0.218 74 A C 2.202 179.930 177.584 0.240 0.000 1.181 74 A CA 2.287 54.420 52.037 0.161 0.000 0.627 74 A CB -1.066 18.000 19.000 0.110 0.000 0.818 74 A HN 0.556 nan 8.150 nan 0.000 0.445 75 H N -2.053 117.123 119.070 0.177 0.000 2.353 75 H HA -0.194 4.360 4.556 -0.004 0.000 0.300 75 H C 1.914 177.363 175.328 0.201 0.000 1.090 75 H CA 2.085 58.238 56.048 0.175 0.000 1.327 75 H CB -0.359 29.513 29.762 0.184 0.000 1.383 75 H HN 0.686 nan 8.280 nan 0.000 0.508 76 W N 0.162 121.426 121.300 -0.061 0.000 2.355 76 W HA -0.235 4.423 4.660 -0.004 0.000 0.309 76 W C 1.309 177.714 176.519 -0.191 0.000 1.206 76 W CA 1.246 58.428 57.345 -0.272 0.000 1.284 76 W CB -0.557 28.488 29.460 -0.692 0.000 1.145 76 W HN 0.230 nan 8.180 nan 0.000 0.502 77 F N 1.621 121.585 119.950 0.023 0.000 2.171 77 F HA -0.264 4.260 4.527 -0.004 0.000 0.300 77 F C 2.969 178.695 175.800 -0.123 0.000 1.090 77 F CA 2.371 60.381 58.000 0.017 0.000 1.293 77 F CB -0.982 38.083 39.000 0.109 0.000 1.013 77 F HN -0.146 nan 8.300 nan 0.000 0.486 78 S N -1.574 114.145 115.700 0.032 0.000 2.446 78 S HA -0.104 4.364 4.470 -0.004 0.000 0.225 78 S C 1.903 176.362 174.600 -0.236 0.000 1.016 78 S CA 1.094 59.268 58.200 -0.044 0.000 0.943 78 S CB -1.062 62.162 63.200 0.041 0.000 0.786 78 S HN 0.455 nan 8.310 nan 0.000 0.508 79 T N -1.583 112.716 114.554 -0.424 0.000 3.044 79 T HA 0.178 4.526 4.350 -0.004 0.000 0.255 79 T C 1.786 176.012 174.700 -0.791 0.000 1.073 79 T CA 0.205 62.008 62.100 -0.494 0.000 1.125 79 T CB -0.113 68.440 68.868 -0.525 0.000 0.908 79 T HN 0.206 nan 8.240 nan 0.000 0.480 80 Q N 0.246 119.418 119.800 -1.047 0.000 2.396 80 Q HA 0.173 4.511 4.340 -0.004 0.000 0.220 80 Q C 0.819 175.932 176.000 -1.479 0.000 0.900 80 Q CA 0.945 55.940 55.803 -1.347 0.000 0.925 80 Q CB 0.274 27.865 28.738 -1.911 0.000 1.065 80 Q HN 0.774 nan 8.270 nan 0.000 0.535 81 H N -1.964 116.582 119.070 -0.873 0.000 3.058 81 H HA 0.168 4.721 4.556 -0.004 0.000 0.266 81 H C -0.815 174.301 175.328 -0.354 0.000 1.135 81 H CA -0.273 55.437 56.048 -0.562 0.000 1.174 81 H CB 0.386 29.919 29.762 -0.381 0.000 1.581 81 H HN 0.087 nan 8.280 nan 0.000 0.553 82 Y N 0.342 120.622 120.300 -0.034 0.000 3.225 82 Y HA -0.296 4.251 4.550 -0.004 0.000 0.211 82 Y C -0.367 175.563 175.900 0.049 0.000 1.223 82 Y CA 0.597 58.694 58.100 -0.007 0.000 1.284 82 Y CB -2.381 36.062 38.460 -0.028 0.000 1.367 82 Y HN 0.139 nan 8.280 nan 0.000 0.566 83 T N 0.206 114.862 114.554 0.169 0.000 2.848 83 T HA 0.769 5.117 4.350 -0.004 0.000 0.285 83 T C 0.011 174.825 174.700 0.191 0.000 0.995 83 T CA -0.170 62.045 62.100 0.192 0.000 0.970 83 T CB 1.604 70.632 68.868 0.267 0.000 0.976 83 T HN 0.419 nan 8.240 nan 0.000 0.441 84 A N 3.892 126.789 122.820 0.128 0.000 2.289 84 A HA 0.819 5.136 4.320 -0.004 0.000 0.298 84 A C 0.018 177.650 177.584 0.080 0.000 1.208 84 A CA -0.695 51.403 52.037 0.101 0.000 0.845 84 A CB -0.240 18.806 19.000 0.076 0.000 1.125 84 A HN 0.921 nan 8.150 nan 0.000 0.517 85 I N -0.907 119.694 120.570 0.053 0.000 2.892 85 I HA 0.631 4.798 4.170 -0.004 0.000 0.306 85 I C -0.951 175.181 176.117 0.025 0.000 1.078 85 I CA -0.970 60.338 61.300 0.014 0.000 1.032 85 I CB 2.217 40.140 38.000 -0.129 0.000 1.229 85 I HN 0.411 nan 8.210 nan 0.000 0.435 86 D N 2.777 123.200 120.400 0.038 0.000 2.313 86 D HA 0.287 4.924 4.640 -0.004 0.000 0.239 86 D C 0.699 177.017 176.300 0.030 0.000 1.142 86 D CA -0.097 53.928 54.000 0.041 0.000 0.847 86 D CB 1.797 42.629 40.800 0.055 0.000 1.082 86 D HN 0.610 nan 8.370 nan 0.000 0.480 87 S N 2.683 118.402 115.700 0.031 0.000 2.419 87 S HA -0.170 4.297 4.470 -0.004 0.000 0.235 87 S C 1.616 176.254 174.600 0.063 0.000 1.019 87 S CA 0.851 59.072 58.200 0.036 0.000 0.982 87 S CB 0.016 63.239 63.200 0.039 0.000 0.789 87 S HN 0.559 nan 8.310 nan 0.000 0.490 88 Q N 0.643 120.478 119.800 0.058 0.000 2.291 88 Q HA -0.038 4.300 4.340 -0.004 0.000 0.205 88 Q C 2.285 178.335 176.000 0.083 0.000 0.970 88 Q CA 1.468 57.312 55.803 0.069 0.000 0.876 88 Q CB -1.107 27.661 28.738 0.050 0.000 0.935 88 Q HN 0.804 nan 8.270 nan 0.000 0.455 89 T N -3.318 111.272 114.554 0.059 0.000 3.100 89 T HA 0.175 4.522 4.350 -0.004 0.000 0.253 89 T C 0.864 175.589 174.700 0.043 0.000 1.118 89 T CA -0.210 61.909 62.100 0.031 0.000 1.058 89 T CB 0.004 68.862 68.868 -0.018 0.000 0.953 89 T HN -0.140 nan 8.240 nan 0.000 0.515 90 V N 2.958 122.931 119.914 0.099 0.000 2.775 90 V HA 0.567 4.684 4.120 -0.004 0.000 0.299 90 V C 0.458 176.690 176.094 0.231 0.000 1.062 90 V CA -0.621 61.758 62.300 0.132 0.000 1.063 90 V CB 1.118 33.015 31.823 0.125 0.000 0.994 90 V HN 0.523 nan 8.190 nan 0.000 0.483 91 V N 2.143 122.107 119.914 0.085 0.000 3.130 91 V HA 0.678 4.795 4.120 -0.004 0.000 0.310 91 V C -1.174 174.736 176.094 -0.307 0.000 1.158 91 V CA -1.030 61.171 62.300 -0.166 0.000 1.029 91 V CB 1.872 33.659 31.823 -0.060 0.000 1.057 91 V HN 0.701 nan 8.190 nan 0.000 0.436 92 Y N 0.739 120.466 120.300 -0.955 0.000 2.453 92 Y HA 0.902 5.450 4.550 -0.004 0.000 0.326 92 Y C 0.248 175.995 175.900 -0.254 0.000 1.186 92 Y CA 0.229 57.976 58.100 -0.590 0.000 1.200 92 Y CB 1.951 39.787 38.460 -1.040 0.000 1.247 92 Y HN 1.250 nan 8.280 nan 0.000 0.482 93 G N 3.409 111.538 108.800 -1.118 0.000 2.704 93 G HA2 0.431 4.388 3.960 -0.004 0.000 0.293 93 G HA3 0.431 4.388 3.960 -0.004 0.000 0.293 93 G C -2.913 171.425 174.900 -0.935 0.000 1.421 93 G CA -1.600 43.121 45.100 -0.630 0.000 0.870 93 G HN 0.373 nan 8.290 nan 0.000 0.492 94 P HA 0.059 nan 4.420 nan 0.000 0.220 94 P C 0.714 177.917 177.300 -0.163 0.000 1.152 94 P CA 1.219 64.148 63.100 -0.285 0.000 0.812 94 P CB 0.356 31.889 31.700 -0.279 0.000 0.792 95 S N -3.907 111.742 115.700 -0.085 0.000 2.588 95 S HA 0.261 4.728 4.470 -0.004 0.000 0.269 95 S C 0.603 175.214 174.600 0.018 0.000 1.157 95 S CA -0.760 57.435 58.200 -0.008 0.000 0.824 95 S CB 0.878 64.109 63.200 0.050 0.000 1.126 95 S HN -0.235 nan 8.310 nan 0.000 0.464 96 V N 1.435 121.356 119.914 0.013 0.000 2.343 96 V HA -0.103 4.014 4.120 -0.004 0.000 0.247 96 V C 2.170 178.289 176.094 0.041 0.000 1.051 96 V CA 1.600 63.900 62.300 0.000 0.000 1.036 96 V CB -0.825 30.999 31.823 0.003 0.000 0.654 96 V HN 0.829 nan 8.190 nan 0.000 0.451 97 I N -0.549 120.084 120.570 0.105 0.000 2.361 97 I HA -0.241 3.927 4.170 -0.004 0.000 0.251 97 I C 2.371 178.526 176.117 0.064 0.000 1.133 97 I CA 1.827 63.198 61.300 0.118 0.000 1.413 97 I CB -1.257 36.842 38.000 0.166 0.000 1.073 97 I HN 0.439 nan 8.210 nan 0.000 0.424 98 Y N 1.726 122.023 120.300 -0.006 0.000 2.181 98 Y HA -0.215 4.332 4.550 -0.004 0.000 0.288 98 Y C 2.641 178.530 175.900 -0.017 0.000 1.146 98 Y CA 1.715 59.807 58.100 -0.014 0.000 1.164 98 Y CB -0.243 38.204 38.460 -0.021 0.000 0.982 98 Y HN 0.024 nan 8.280 nan 0.000 0.515 99 M N -1.416 118.126 119.600 -0.097 0.000 2.175 99 M HA -0.184 4.294 4.480 -0.004 0.000 0.264 99 M C 2.001 178.122 176.300 -0.299 0.000 1.063 99 M CA 1.336 56.507 55.300 -0.216 0.000 1.119 99 M CB -0.411 32.060 32.600 -0.216 0.000 1.377 99 M HN 0.122 nan 8.290 nan 0.000 0.415 100 V N -0.606 119.179 119.914 -0.215 0.000 2.343 100 V HA -0.258 3.860 4.120 -0.004 0.000 0.247 100 V C 2.483 178.431 176.094 -0.243 0.000 1.051 100 V CA 2.132 64.299 62.300 -0.221 0.000 1.036 100 V CB -0.666 31.067 31.823 -0.151 0.000 0.654 100 V HN 0.487 nan 8.190 nan 0.000 0.451 101 S N -0.583 114.980 115.700 -0.229 0.000 2.356 101 S HA -0.259 4.208 4.470 -0.004 0.000 0.223 101 S C 2.077 176.502 174.600 -0.293 0.000 1.032 101 S CA 2.050 60.114 58.200 -0.226 0.000 1.005 101 S CB -0.251 62.832 63.200 -0.195 0.000 0.867 101 S HN 0.670 nan 8.310 nan 0.000 0.449 102 E N 1.234 121.175 120.200 -0.431 0.000 2.051 102 E HA -0.058 4.290 4.350 -0.004 0.000 0.192 102 E C 1.988 178.388 176.600 -0.334 0.000 0.991 102 E CA 1.380 57.555 56.400 -0.376 0.000 0.799 102 E CB -0.611 28.847 29.700 -0.404 0.000 0.748 102 E HN 0.586 nan 8.360 nan 0.000 0.449 103 L N 0.066 121.030 121.223 -0.431 0.000 2.131 103 L HA -0.150 4.187 4.340 -0.004 0.000 0.210 103 L C 2.532 179.117 176.870 -0.475 0.000 1.092 103 L CA 0.956 55.382 54.840 -0.690 0.000 0.759 103 L CB -0.415 41.123 42.059 -0.870 0.000 0.903 103 L HN 0.209 nan 8.230 nan 0.000 0.435 104 I N -0.521 119.882 120.570 -0.277 0.000 2.252 104 I HA -0.273 3.895 4.170 -0.004 0.000 0.245 104 I C 2.734 178.791 176.117 -0.099 0.000 1.102 104 I CA 1.233 62.452 61.300 -0.135 0.000 1.385 104 I CB -0.252 37.675 38.000 -0.123 0.000 1.064 104 I HN 0.188 nan 8.210 nan 0.000 0.414 105 R N 0.036 120.454 120.500 -0.135 0.000 2.148 105 R HA -0.198 4.139 4.340 -0.004 0.000 0.227 105 R C 2.226 178.481 176.300 -0.075 0.000 1.103 105 R CA 1.187 57.232 56.100 -0.091 0.000 0.983 105 R CB -0.167 30.071 30.300 -0.103 0.000 0.874 105 R HN 0.435 nan 8.270 nan 0.000 0.451 106 Q N -0.974 118.737 119.800 -0.147 0.000 2.163 106 Q HA -0.090 4.247 4.340 -0.004 0.000 0.198 106 Q C 0.587 176.636 176.000 0.082 0.000 0.954 106 Q CA 0.827 56.558 55.803 -0.121 0.000 0.851 106 Q CB 0.380 28.925 28.738 -0.323 0.000 0.928 106 Q HN 0.301 nan 8.270 nan 0.000 0.459 107 W N 0.684 121.958 121.300 -0.043 0.000 3.223 107 W HA 0.344 5.002 4.660 -0.004 0.000 0.389 107 W C -0.037 176.459 176.519 -0.038 0.000 1.118 107 W CA -0.002 57.319 57.345 -0.039 0.000 1.902 107 W CB -0.366 29.064 29.460 -0.049 0.000 1.094 107 W HN 0.051 nan 8.180 nan 0.000 0.666 108 S N -1.150 114.642 115.700 0.154 0.000 2.611 108 S HA 0.538 5.005 4.470 -0.004 0.000 0.268 108 S C -0.899 173.727 174.600 0.045 0.000 1.156 108 S CA -0.907 57.341 58.200 0.080 0.000 0.817 108 S CB 2.838 66.071 63.200 0.056 0.000 1.122 108 S HN -0.133 nan 8.310 nan 0.000 0.466 109 E N 1.154 121.371 120.200 0.028 0.000 2.212 109 E HA 0.426 4.774 4.350 -0.004 0.000 0.270 109 E C -0.167 176.438 176.600 0.009 0.000 0.956 109 E CA -0.566 55.844 56.400 0.017 0.000 0.825 109 E CB 1.718 31.427 29.700 0.016 0.000 1.167 109 E HN 0.759 nan 8.360 nan 0.000 0.400 110 T N 0.013 114.570 114.554 0.005 0.000 2.923 110 T HA 0.174 4.521 4.350 -0.004 0.000 0.304 110 T C 1.201 175.903 174.700 0.003 0.000 1.044 110 T CA 1.733 63.834 62.100 0.002 0.000 1.141 110 T CB -0.126 68.743 68.868 0.001 0.000 1.023 110 T HN 0.684 nan 8.240 nan 0.000 0.533 111 G N 3.613 112.414 108.800 0.002 0.000 2.268 111 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.240 111 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.240 111 G C 0.102 175.002 174.900 0.001 0.000 1.010 111 G CA 0.421 45.523 45.100 0.003 0.000 0.618 111 G HN 0.807 nan 8.290 nan 0.000 0.516 112 E N 0.497 120.698 120.200 0.001 0.000 2.369 112 E HA 0.485 4.832 4.350 -0.004 0.000 0.255 112 E C 0.865 177.460 176.600 -0.009 0.000 1.172 112 E CA -0.074 56.325 56.400 -0.001 0.000 0.932 112 E CB 0.553 30.256 29.700 0.004 0.000 1.040 112 E HN 0.428 nan 8.360 nan 0.000 0.454 113 G N -0.252 108.539 108.800 -0.015 0.000 2.389 113 G HA2 0.462 4.420 3.960 -0.004 0.000 0.317 113 G HA3 0.462 4.420 3.960 -0.004 0.000 0.317 113 G C -0.972 173.902 174.900 -0.043 0.000 1.137 113 G CA -0.445 44.638 45.100 -0.028 0.000 0.870 113 G HN 0.232 nan 8.290 nan 0.000 0.496 114 V N 1.820 121.696 119.914 -0.063 0.000 2.487 114 V HA 0.337 4.455 4.120 -0.004 0.000 0.298 114 V C 0.020 176.042 176.094 -0.121 0.000 1.028 114 V CA -0.709 61.535 62.300 -0.093 0.000 0.860 114 V CB 1.603 33.359 31.823 -0.111 0.000 0.991 114 V HN 0.559 nan 8.190 nan 0.000 0.427 115 V N 6.601 126.430 119.914 -0.140 0.000 2.546 115 V HA 0.579 4.696 4.120 -0.004 0.000 0.284 115 V C -0.034 175.933 176.094 -0.212 0.000 1.050 115 V CA -0.248 61.948 62.300 -0.173 0.000 0.981 115 V CB 1.304 33.013 31.823 -0.190 0.000 0.990 115 V HN 0.824 nan 8.190 nan 0.000 0.474 116 I N 0.706 121.148 120.570 -0.213 0.000 2.827 116 I HA 0.627 4.795 4.170 -0.004 0.000 0.298 116 I C -1.081 174.942 176.117 -0.157 0.000 1.235 116 I CA -0.999 60.211 61.300 -0.150 0.000 1.021 116 I CB 2.306 40.255 38.000 -0.085 0.000 1.259 116 I HN 0.507 nan 8.210 nan 0.000 0.427 117 H N 2.284 121.394 119.070 0.068 0.000 2.548 117 H HA 0.585 5.139 4.556 -0.004 0.000 0.331 117 H C 0.030 175.417 175.328 0.098 0.000 1.093 117 H CA -0.079 56.037 56.048 0.114 0.000 1.367 117 H CB 1.359 31.247 29.762 0.210 0.000 1.455 117 H HN 0.756 nan 8.280 nan 0.000 0.519 118 T N 1.004 115.669 114.554 0.186 0.000 2.918 118 T HA 0.417 4.765 4.350 -0.004 0.000 0.286 118 T C -2.773 171.975 174.700 0.079 0.000 1.026 118 T CA -2.539 59.648 62.100 0.146 0.000 1.031 118 T CB 1.850 70.828 68.868 0.184 0.000 1.046 118 T HN 0.314 nan 8.240 nan 0.000 0.479 119 P HA 0.372 nan 4.420 nan 0.000 0.268 119 P C -0.870 176.433 177.300 0.006 0.000 1.205 119 P CA -0.173 62.919 63.100 -0.013 0.000 0.771 119 P CB 0.508 32.027 31.700 -0.302 0.000 0.858 120 A N 3.327 126.280 122.820 0.222 0.000 2.386 120 A HA 0.440 4.757 4.320 -0.004 0.000 0.308 120 A C -1.092 176.579 177.584 0.145 0.000 1.128 120 A CA -0.795 51.341 52.037 0.165 0.000 0.789 120 A CB 0.670 19.779 19.000 0.182 0.000 1.325 120 A HN 0.522 nan 8.150 nan 0.000 0.437 121 Y N 1.261 121.371 120.300 -0.317 0.000 2.650 121 Y HA 0.081 4.628 4.550 -0.004 0.000 0.331 121 Y C 1.268 176.957 175.900 -0.351 0.000 1.165 121 Y CA 0.347 58.171 58.100 -0.459 0.000 1.473 121 Y CB 0.393 38.347 38.460 -0.843 0.000 1.224 121 Y HN 0.941 nan 8.280 nan 0.000 0.533 122 D N 4.580 124.635 120.400 -0.575 0.000 2.157 122 D HA -0.309 4.329 4.640 -0.004 0.000 0.191 122 D C 1.933 178.027 176.300 -0.342 0.000 1.004 122 D CA 2.291 56.042 54.000 -0.415 0.000 0.854 122 D CB -0.063 40.437 40.800 -0.501 0.000 0.936 122 D HN 0.752 nan 8.370 nan 0.000 0.446 123 A N -0.670 121.680 122.820 -0.782 0.000 2.076 123 A HA -0.136 4.182 4.320 -0.004 0.000 0.220 123 A C 2.381 180.000 177.584 0.059 0.000 1.160 123 A CA 1.000 52.833 52.037 -0.340 0.000 0.653 123 A CB -1.142 17.652 19.000 -0.343 0.000 0.801 123 A HN 0.461 nan 8.150 nan 0.000 0.455 124 F N -1.903 118.001 119.950 -0.077 0.000 2.134 124 F HA -0.259 4.266 4.527 -0.004 0.000 0.299 124 F C 2.284 178.006 175.800 -0.131 0.000 1.097 124 F CA 1.063 59.010 58.000 -0.089 0.000 1.264 124 F CB -0.431 38.481 39.000 -0.146 0.000 1.001 124 F HN 0.289 nan 8.300 nan 0.000 0.479 125 Y N 0.392 120.761 120.300 0.114 0.000 2.145 125 Y HA -0.241 4.307 4.550 -0.004 0.000 0.286 125 Y C 2.282 178.191 175.900 0.014 0.000 1.145 125 Y CA 1.221 59.345 58.100 0.041 0.000 1.148 125 Y CB -0.669 37.787 38.460 -0.006 0.000 0.981 125 Y HN -0.187 nan 8.280 nan 0.000 0.507 126 K N 0.359 120.857 120.400 0.163 0.000 2.020 126 K HA -0.183 4.134 4.320 -0.004 0.000 0.212 126 K C 2.349 178.983 176.600 0.057 0.000 1.050 126 K CA 1.554 57.886 56.287 0.075 0.000 0.929 126 K CB -0.998 31.519 32.500 0.028 0.000 0.714 126 K HN 0.288 nan 8.250 nan 0.000 0.443 127 A N 0.373 123.231 122.820 0.062 0.000 1.933 127 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 127 A C 2.243 179.825 177.584 -0.003 0.000 1.175 127 A CA 1.604 53.658 52.037 0.028 0.000 0.628 127 A CB -0.639 18.385 19.000 0.039 0.000 0.814 127 A HN 0.250 nan 8.150 nan 0.000 0.444 128 I N -0.681 119.889 120.570 -0.000 0.000 2.193 128 I HA -0.194 3.973 4.170 -0.004 0.000 0.240 128 I C 2.395 178.512 176.117 0.000 0.000 1.084 128 I CA 1.474 62.759 61.300 -0.025 0.000 1.365 128 I CB -0.480 37.490 38.000 -0.051 0.000 1.064 128 I HN 0.375 nan 8.210 nan 0.000 0.410 129 E N 0.953 121.172 120.200 0.032 0.000 2.208 129 E HA -0.081 4.266 4.350 -0.004 0.000 0.193 129 E C 2.263 178.877 176.600 0.022 0.000 0.988 129 E CA 0.905 57.326 56.400 0.035 0.000 0.828 129 E CB -0.251 29.487 29.700 0.063 0.000 0.763 129 E HN 0.569 nan 8.360 nan 0.000 0.478 130 G N 1.567 110.380 108.800 0.021 0.000 2.470 130 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.220 130 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.220 130 G C 1.355 176.256 174.900 0.002 0.000 1.121 130 G CA 0.349 45.456 45.100 0.013 0.000 0.766 130 G HN 0.121 nan 8.290 nan 0.000 0.553 131 N N 0.290 118.986 118.700 -0.006 0.000 2.276 131 N HA 0.072 4.810 4.740 -0.004 0.000 0.212 131 N C 0.234 175.739 175.510 -0.009 0.000 1.127 131 N CA 0.021 53.062 53.050 -0.015 0.000 0.834 131 N CB 0.472 38.939 38.487 -0.034 0.000 1.014 131 N HN 0.052 nan 8.380 nan 0.000 0.491 132 Q N -0.101 119.699 119.800 -0.001 0.000 2.453 132 Q HA -0.199 4.138 4.340 -0.004 0.000 0.294 132 Q C -0.453 175.547 176.000 -0.000 0.000 1.295 132 Q CA 0.848 56.653 55.803 0.002 0.000 0.853 132 Q CB -1.390 27.349 28.738 0.002 0.000 1.193 132 Q HN 0.355 nan 8.270 nan 0.000 0.461 133 R N -1.172 119.327 120.500 -0.003 0.000 2.828 133 R HA 0.702 5.040 4.340 -0.004 0.000 0.264 133 R C -0.540 175.758 176.300 -0.003 0.000 1.022 133 R CA -0.431 55.665 56.100 -0.008 0.000 1.021 133 R CB 1.364 31.652 30.300 -0.020 0.000 1.163 133 R HN 0.033 nan 8.270 nan 0.000 0.494 134 T N 1.295 115.845 114.554 -0.007 0.000 2.795 134 T HA 0.241 4.589 4.350 -0.004 0.000 0.282 134 T C -0.885 173.805 174.700 -0.016 0.000 0.980 134 T CA -0.539 61.560 62.100 -0.001 0.000 1.012 134 T CB 1.363 70.231 68.868 0.001 0.000 0.936 134 T HN 0.339 nan 8.240 nan 0.000 0.457 135 V N 5.847 125.757 119.914 -0.007 0.000 2.461 135 V HA 0.526 4.644 4.120 -0.004 0.000 0.275 135 V C -0.448 175.632 176.094 -0.024 0.000 1.047 135 V CA -0.440 61.836 62.300 -0.039 0.000 0.955 135 V CB 0.322 32.114 31.823 -0.052 0.000 0.988 135 V HN 0.890 nan 8.190 nan 0.000 0.471 136 M N 10.481 130.049 119.600 -0.053 0.000 2.036 136 M HA 0.454 4.931 4.480 -0.004 0.000 0.337 136 M C -2.667 173.597 176.300 -0.061 0.000 1.012 136 M CA -1.631 53.643 55.300 -0.043 0.000 0.962 136 M CB 1.850 34.417 32.600 -0.055 0.000 1.423 136 M HN 0.500 nan 8.290 nan 0.000 0.405 137 P HA 0.320 nan 4.420 nan 0.000 0.284 137 P C -0.917 176.375 177.300 -0.012 0.000 1.253 137 P CA -0.426 62.668 63.100 -0.011 0.000 0.800 137 P CB 1.844 33.583 31.700 0.065 0.000 0.961 138 V N 2.905 122.797 119.914 -0.036 0.000 2.380 138 V HA 0.413 4.530 4.120 -0.004 0.000 0.286 138 V C 0.539 176.689 176.094 0.093 0.000 1.015 138 V CA -0.882 61.416 62.300 -0.005 0.000 0.834 138 V CB 1.069 32.829 31.823 -0.106 0.000 1.009 138 V HN 0.750 nan 8.190 nan 0.000 0.428 139 A N 6.165 129.065 122.820 0.134 0.000 2.477 139 A HA 0.622 4.940 4.320 -0.004 0.000 0.246 139 A C -0.099 177.636 177.584 0.252 0.000 1.078 139 A CA -0.054 52.095 52.037 0.187 0.000 0.770 139 A CB 0.192 19.298 19.000 0.177 0.000 1.011 139 A HN 0.805 nan 8.150 nan 0.000 0.494 140 L N 1.637 123.037 121.223 0.295 0.000 2.399 140 L HA 0.345 4.683 4.340 -0.004 0.000 0.266 140 L C 0.391 177.539 176.870 0.465 0.000 1.114 140 L CA -0.142 54.926 54.840 0.379 0.000 0.804 140 L CB 0.899 43.151 42.059 0.323 0.000 1.146 140 L HN 0.749 nan 8.230 nan 0.000 0.451 141 E N 1.738 122.198 120.200 0.433 0.000 2.171 141 E HA 0.283 4.630 4.350 -0.004 0.000 0.271 141 E C -0.989 175.690 176.600 0.132 0.000 0.916 141 E CA -0.754 55.825 56.400 0.298 0.000 0.774 141 E CB 2.268 32.103 29.700 0.226 0.000 1.128 141 E HN 0.275 nan 8.360 nan 0.000 0.403 142 K N 3.560 123.825 120.400 -0.226 0.000 2.183 142 K HA 0.186 4.503 4.320 -0.004 0.000 0.274 142 K C -0.539 175.897 176.600 -0.273 0.000 1.009 142 K CA -0.099 55.755 56.287 -0.723 0.000 0.888 142 K CB 0.641 32.428 32.500 -1.189 0.000 1.078 142 K HN 0.615 nan 8.250 nan 0.000 0.459 143 Q N 3.033 122.730 119.800 -0.171 0.000 2.943 143 Q HA 0.498 4.836 4.340 -0.004 0.000 0.341 143 Q C 0.558 176.548 176.000 -0.017 0.000 0.858 143 Q CA -0.543 55.237 55.803 -0.037 0.000 0.804 143 Q CB 0.381 29.151 28.738 0.054 0.000 1.399 143 Q HN 0.462 nan 8.270 nan 0.000 0.511 144 A N 0.956 123.780 122.820 0.006 0.000 2.459 144 A HA -0.318 3.999 4.320 -0.004 0.000 0.260 144 A C -0.068 177.520 177.584 0.006 0.000 2.445 144 A CA 2.546 54.588 52.037 0.008 0.000 1.030 144 A CB -1.658 17.354 19.000 0.021 0.000 0.575 144 A HN 0.775 nan 8.150 nan 0.000 0.466 145 D N -1.487 118.956 120.400 0.072 0.000 2.454 145 D HA 0.524 5.162 4.640 -0.004 0.000 0.247 145 D C 0.055 176.358 176.300 0.005 0.000 1.129 145 D CA 1.092 55.105 54.000 0.022 0.000 0.877 145 D CB 0.997 41.816 40.800 0.031 0.000 1.082 145 D HN 1.224 nan 8.370 nan 0.000 0.537 146 G N 1.057 109.764 108.800 -0.155 0.000 2.592 146 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.684 146 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.684 146 G C -1.309 173.268 174.900 -0.537 0.000 1.291 146 G CA -1.154 43.756 45.100 -0.317 0.000 0.891 146 G HN 0.258 nan 8.290 nan 0.000 0.544 147 W N -0.796 120.157 121.300 -0.579 0.000 2.512 147 W HA 0.804 5.461 4.660 -0.004 0.000 0.335 147 W C -0.035 175.997 176.519 -0.811 0.000 1.088 147 W CA -0.512 56.566 57.345 -0.446 0.000 1.236 147 W CB 1.170 30.453 29.460 -0.296 0.000 1.307 147 W HN 0.445 nan 8.180 nan 0.000 0.567 148 F N 1.125 121.187 119.950 0.187 0.000 2.613 148 F HA 0.453 4.978 4.527 -0.004 0.000 0.310 148 F C -0.494 175.430 175.800 0.206 0.000 1.085 148 F CA -1.208 56.871 58.000 0.132 0.000 0.945 148 F CB 1.248 40.303 39.000 0.092 0.000 1.298 148 F HN 0.191 nan 8.300 nan 0.000 0.455 149 C N 2.048 121.622 119.300 0.456 0.000 2.303 149 C HA 0.492 4.949 4.460 -0.004 0.000 0.326 149 C C -0.361 174.829 174.990 0.333 0.000 1.285 149 C CA -0.586 58.693 59.018 0.436 0.000 1.675 149 C CB -0.266 27.823 27.740 0.581 0.000 2.289 149 C HN 0.838 nan 8.230 nan 0.000 0.512 150 D N 5.561 126.113 120.400 0.254 0.000 2.338 150 D HA 0.138 4.776 4.640 -0.004 0.000 0.255 150 D C 1.219 177.610 176.300 0.153 0.000 1.237 150 D CA -0.103 54.000 54.000 0.172 0.000 0.883 150 D CB 0.696 41.574 40.800 0.131 0.000 1.087 150 D HN 0.504 nan 8.370 nan 0.000 0.485 151 M N 3.015 122.697 119.600 0.137 0.000 2.296 151 M HA 0.050 4.528 4.480 -0.004 0.000 0.265 151 M C 2.032 178.375 176.300 0.071 0.000 1.064 151 M CA 0.786 56.153 55.300 0.112 0.000 1.109 151 M CB -1.052 31.612 32.600 0.106 0.000 1.396 151 M HN 0.569 nan 8.290 nan 0.000 0.430 152 G N -0.190 108.647 108.800 0.062 0.000 2.403 152 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.216 152 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.216 152 G C 1.887 176.805 174.900 0.030 0.000 1.154 152 G CA 0.428 45.553 45.100 0.041 0.000 0.784 152 G HN 0.258 nan 8.290 nan 0.000 0.538 153 K N 0.104 120.531 120.400 0.045 0.000 2.025 153 K HA 0.023 4.341 4.320 -0.004 0.000 0.207 153 K C 2.490 179.098 176.600 0.013 0.000 1.049 153 K CA 0.846 57.155 56.287 0.037 0.000 0.933 153 K CB -0.658 31.881 32.500 0.064 0.000 0.714 153 K HN 0.316 nan 8.250 nan 0.000 0.438 154 L N 1.928 123.168 121.223 0.027 0.000 2.042 154 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 154 L C 2.291 179.125 176.870 -0.059 0.000 1.076 154 L CA 2.104 56.938 54.840 -0.010 0.000 0.749 154 L CB -0.569 41.512 42.059 0.037 0.000 0.893 154 L HN 0.299 nan 8.230 nan 0.000 0.432 155 E N -0.629 119.540 120.200 -0.052 0.000 2.106 155 E HA -0.214 4.133 4.350 -0.004 0.000 0.192 155 E C 2.102 178.600 176.600 -0.169 0.000 0.984 155 E CA 1.034 57.356 56.400 -0.129 0.000 0.806 155 E CB -0.219 29.448 29.700 -0.055 0.000 0.750 155 E HN 0.610 nan 8.360 nan 0.000 0.458 156 A N 0.490 123.261 122.820 -0.083 0.000 1.940 156 A HA -0.163 4.155 4.320 -0.004 0.000 0.219 156 A C 2.352 179.885 177.584 -0.086 0.000 1.176 156 A CA 1.621 53.619 52.037 -0.066 0.000 0.631 156 A CB -0.559 18.426 19.000 -0.025 0.000 0.814 156 A HN 0.252 nan 8.150 nan 0.000 0.446 157 V N -0.396 119.464 119.914 -0.089 0.000 2.407 157 V HA -0.136 3.982 4.120 -0.004 0.000 0.245 157 V C 2.449 178.468 176.094 -0.125 0.000 1.041 157 V CA 1.544 63.791 62.300 -0.088 0.000 1.040 157 V CB -0.556 31.220 31.823 -0.079 0.000 0.671 157 V HN 0.556 nan 8.190 nan 0.000 0.455 158 L N 0.346 121.460 121.223 -0.182 0.000 2.201 158 L HA -0.073 4.264 4.340 -0.004 0.000 0.212 158 L C 2.526 179.216 176.870 -0.301 0.000 1.105 158 L CA 1.290 55.997 54.840 -0.221 0.000 0.775 158 L CB -0.626 41.288 42.059 -0.242 0.000 0.913 158 L HN 0.347 nan 8.230 nan 0.000 0.440 159 A N -0.981 121.589 122.820 -0.416 0.000 2.168 159 A HA -0.044 4.273 4.320 -0.004 0.000 0.215 159 A C 0.938 178.496 177.584 -0.044 0.000 1.152 159 A CA 0.477 52.349 52.037 -0.275 0.000 0.716 159 A CB -0.231 18.650 19.000 -0.198 0.000 0.794 159 A HN 0.073 nan 8.150 nan 0.000 0.465 160 K N 0.331 120.693 120.400 -0.064 0.000 2.448 160 K HA 0.101 4.418 4.320 -0.004 0.000 0.278 160 K C -1.876 174.722 176.600 -0.004 0.000 1.009 160 K CA -1.443 54.829 56.287 -0.025 0.000 0.995 160 K CB 0.330 32.810 32.500 -0.033 0.000 0.917 160 K HN 0.039 nan 8.250 nan 0.000 0.481 161 P HA -0.189 nan 4.420 nan 0.000 0.215 161 P C 0.932 178.235 177.300 0.006 0.000 1.153 161 P CA 1.239 64.347 63.100 0.014 0.000 0.853 161 P CB 0.230 31.938 31.700 0.013 0.000 0.788 162 E N -0.811 119.388 120.200 -0.000 0.000 2.511 162 E HA -0.078 4.269 4.350 -0.004 0.000 0.196 162 E C 0.261 176.855 176.600 -0.010 0.000 1.066 162 E CA 0.155 56.553 56.400 -0.003 0.000 0.871 162 E CB -1.309 28.389 29.700 -0.003 0.000 0.863 162 E HN 0.140 nan 8.360 nan 0.000 0.520 163 C N 2.174 121.464 119.300 -0.017 0.000 2.464 163 C HA 0.310 4.768 4.460 -0.004 0.000 0.370 163 C C 1.111 176.087 174.990 -0.023 0.000 1.267 163 C CA -0.477 58.523 59.018 -0.030 0.000 1.781 163 C CB -0.009 27.701 27.740 -0.050 0.000 2.431 163 C HN 0.176 nan 8.230 nan 0.000 0.556 164 K N 4.176 124.563 120.400 -0.021 0.000 2.424 164 K HA 0.404 4.721 4.320 -0.004 0.000 0.198 164 K C 0.036 176.625 176.600 -0.019 0.000 1.190 164 K CA 0.712 56.991 56.287 -0.013 0.000 0.935 164 K CB 0.357 32.863 32.500 0.010 0.000 1.087 164 K HN 0.693 nan 8.250 nan 0.000 0.524 165 I N 0.741 121.297 120.570 -0.023 0.000 2.828 165 I HA 0.382 4.550 4.170 -0.004 0.000 0.302 165 I C -0.812 175.255 176.117 -0.084 0.000 1.101 165 I CA -0.959 60.327 61.300 -0.024 0.000 1.031 165 I CB 2.513 40.529 38.000 0.027 0.000 1.231 165 I HN -0.145 nan 8.210 nan 0.000 0.427 166 M N 6.310 125.840 119.600 -0.117 0.000 2.134 166 M HA 0.442 4.920 4.480 -0.004 0.000 0.310 166 M C -1.899 174.268 176.300 -0.222 0.000 0.966 166 M CA -0.602 54.593 55.300 -0.175 0.000 0.922 166 M CB 1.503 33.989 32.600 -0.191 0.000 1.537 166 M HN 0.523 nan 8.290 nan 0.000 0.424 167 L N 6.636 127.711 121.223 -0.248 0.000 2.268 167 L HA 0.387 4.725 4.340 -0.004 0.000 0.289 167 L C -1.285 175.425 176.870 -0.267 0.000 1.064 167 L CA -0.410 54.227 54.840 -0.338 0.000 0.824 167 L CB 0.741 42.488 42.059 -0.519 0.000 1.202 167 L HN 0.706 nan 8.230 nan 0.000 0.433 168 L N 5.995 127.059 121.223 -0.266 0.000 2.265 168 L HA 0.266 4.604 4.340 -0.004 0.000 0.289 168 L C -0.692 176.149 176.870 -0.049 0.000 1.033 168 L CA -0.181 54.546 54.840 -0.188 0.000 0.814 168 L CB 1.454 43.251 42.059 -0.436 0.000 1.203 168 L HN 0.693 nan 8.230 nan 0.000 0.423 169 C N 4.680 124.071 119.300 0.152 0.000 2.256 169 C HA 0.514 4.971 4.460 -0.004 0.000 0.333 169 C C 0.522 175.694 174.990 0.303 0.000 1.183 169 C CA -0.174 59.002 59.018 0.264 0.000 1.692 169 C CB -0.215 27.740 27.740 0.357 0.000 2.274 169 C HN 0.842 nan 8.230 nan 0.000 0.509 170 S N 7.693 123.555 115.700 0.271 0.000 2.789 170 S HA 0.544 5.012 4.470 -0.004 0.000 0.286 170 S C -2.792 172.011 174.600 0.339 0.000 1.153 170 S CA -0.880 57.571 58.200 0.418 0.000 1.084 170 S CB 1.203 64.633 63.200 0.383 0.000 1.036 170 S HN 0.631 nan 8.310 nan 0.000 0.484 171 P HA 0.085 nan 4.420 nan 0.000 0.270 171 P C -0.794 176.531 177.300 0.042 0.000 1.223 171 P CA -0.253 62.912 63.100 0.108 0.000 0.785 171 P CB 0.398 32.067 31.700 -0.052 0.000 0.923 172 Q N 2.319 122.068 119.800 -0.086 0.000 2.267 172 Q HA 0.172 4.510 4.340 -0.004 0.000 0.255 172 Q C -0.645 175.160 176.000 -0.326 0.000 0.923 172 Q CA -0.053 55.670 55.803 -0.134 0.000 0.925 172 Q CB 0.399 28.996 28.738 -0.235 0.000 1.195 172 Q HN 0.297 nan 8.270 nan 0.000 0.417 173 N N 4.830 123.336 118.700 -0.322 0.000 2.372 173 N HA 0.356 5.094 4.740 -0.004 0.000 0.291 173 N C -2.246 172.993 175.510 -0.451 0.000 1.024 173 N CA -1.989 50.784 53.050 -0.461 0.000 0.873 173 N CB 1.523 39.725 38.487 -0.475 0.000 1.206 173 N HN 0.276 nan 8.380 nan 0.000 0.486 174 P HA 0.073 nan 4.420 nan 0.000 0.261 174 P C 0.729 177.526 177.300 -0.839 0.000 1.268 174 P CA 0.408 63.006 63.100 -0.836 0.000 0.833 174 P CB 0.120 31.093 31.700 -1.212 0.000 1.231 175 T N -3.786 110.200 114.554 -0.945 0.000 2.962 175 T HA 0.059 4.406 4.350 -0.004 0.000 0.270 175 T C 1.725 176.153 174.700 -0.453 0.000 1.088 175 T CA 1.355 62.928 62.100 -0.877 0.000 1.127 175 T CB -1.344 66.608 68.868 -1.527 0.000 0.883 175 T HN 0.211 nan 8.240 nan 0.000 0.493 176 G N 1.350 109.903 108.800 -0.412 0.000 2.162 176 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.260 176 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.260 176 G C 0.030 174.757 174.900 -0.289 0.000 0.976 176 G CA 0.380 45.314 45.100 -0.277 0.000 0.655 176 G HN 0.878 nan 8.290 nan 0.000 0.533 177 K N 0.419 120.570 120.400 -0.414 0.000 2.489 177 K HA 0.344 4.661 4.320 -0.004 0.000 0.278 177 K C -0.036 176.264 176.600 -0.500 0.000 1.000 177 K CA 0.007 55.996 56.287 -0.496 0.000 1.012 177 K CB 0.412 32.450 32.500 -0.771 0.000 0.903 177 K HN 0.057 nan 8.250 nan 0.000 0.485 178 V N 6.081 125.771 119.914 -0.375 0.000 2.313 178 V HA 0.163 4.281 4.120 -0.004 0.000 0.278 178 V C -0.721 175.253 176.094 -0.200 0.000 1.017 178 V CA -0.834 61.350 62.300 -0.194 0.000 0.823 178 V CB 0.349 32.126 31.823 -0.077 0.000 1.010 178 V HN 0.736 nan 8.190 nan 0.000 0.443 179 W N 3.430 124.714 121.300 -0.026 0.000 2.193 179 W HA 0.352 5.010 4.660 -0.004 0.000 0.338 179 W C 1.252 177.760 176.519 -0.019 0.000 1.310 179 W CA -0.079 57.252 57.345 -0.022 0.000 1.243 179 W CB 0.167 29.622 29.460 -0.008 0.000 1.165 179 W HN 0.635 nan 8.180 nan 0.000 0.566 180 T N -0.633 114.052 114.554 0.218 0.000 2.874 180 T HA 0.160 4.508 4.350 -0.004 0.000 0.281 180 T C 1.205 175.972 174.700 0.112 0.000 0.994 180 T CA -0.481 61.696 62.100 0.128 0.000 1.015 180 T CB 0.791 69.730 68.868 0.118 0.000 1.028 180 T HN 0.760 nan 8.240 nan 0.000 0.523 181 C N 0.246 119.576 119.300 0.050 0.000 2.403 181 C HA -0.092 4.366 4.460 -0.004 0.000 0.277 181 C C 2.046 177.044 174.990 0.014 0.000 1.248 181 C CA 1.044 60.065 59.018 0.005 0.000 1.762 181 C CB -1.425 26.306 27.740 -0.015 0.000 2.014 181 C HN 0.848 nan 8.230 nan 0.000 0.486 182 D N 1.217 121.646 120.400 0.048 0.000 2.097 182 D HA -0.100 4.538 4.640 -0.004 0.000 0.197 182 D C 2.219 178.569 176.300 0.084 0.000 0.984 182 D CA 1.596 55.628 54.000 0.054 0.000 0.826 182 D CB -0.465 40.375 40.800 0.066 0.000 0.973 182 D HN 0.705 nan 8.370 nan 0.000 0.460 183 E N 0.642 120.932 120.200 0.151 0.000 2.110 183 E HA -0.092 4.256 4.350 -0.004 0.000 0.193 183 E C 2.427 179.102 176.600 0.126 0.000 0.988 183 E CA 0.421 56.944 56.400 0.204 0.000 0.804 183 E CB -0.061 29.877 29.700 0.397 0.000 0.745 183 E HN 0.250 nan 8.360 nan 0.000 0.458 184 L N 0.997 122.276 121.223 0.094 0.000 2.056 184 L HA -0.167 4.171 4.340 -0.004 0.000 0.207 184 L C 2.568 179.398 176.870 -0.067 0.000 1.078 184 L CA 0.839 55.692 54.840 0.023 0.000 0.749 184 L CB -0.331 41.698 42.059 -0.050 0.000 0.901 184 L HN 0.088 nan 8.230 nan 0.000 0.433 185 E N 0.599 120.754 120.200 -0.075 0.000 2.017 185 E HA -0.204 4.144 4.350 -0.004 0.000 0.193 185 E C 2.265 178.846 176.600 -0.033 0.000 0.997 185 E CA 1.389 57.733 56.400 -0.095 0.000 0.804 185 E CB -0.296 29.363 29.700 -0.068 0.000 0.757 185 E HN 0.430 nan 8.360 nan 0.000 0.448 186 I N 0.689 121.268 120.570 0.014 0.000 2.113 186 I HA -0.362 3.806 4.170 -0.004 0.000 0.242 186 I C 2.700 178.853 176.117 0.060 0.000 1.064 186 I CA 1.403 62.728 61.300 0.042 0.000 1.320 186 I CB -0.329 37.711 38.000 0.067 0.000 1.028 186 I HN 0.137 nan 8.210 nan 0.000 0.406 187 M N 0.002 119.648 119.600 0.078 0.000 2.117 187 M HA -0.200 4.277 4.480 -0.004 0.000 0.262 187 M C 2.567 178.971 176.300 0.172 0.000 1.065 187 M CA 1.968 57.332 55.300 0.105 0.000 1.114 187 M CB -0.550 32.096 32.600 0.078 0.000 1.361 187 M HN 0.358 nan 8.290 nan 0.000 0.408 188 A N -0.028 122.911 122.820 0.199 0.000 1.940 188 A HA -0.231 4.087 4.320 -0.004 0.000 0.219 188 A C 1.941 179.571 177.584 0.076 0.000 1.176 188 A CA 2.023 54.163 52.037 0.171 0.000 0.631 188 A CB -0.855 18.024 19.000 -0.201 0.000 0.814 188 A HN 0.508 nan 8.150 nan 0.000 0.446 189 D N -0.258 120.162 120.400 0.034 0.000 2.103 189 D HA -0.078 4.560 4.640 -0.004 0.000 0.199 189 D C 1.985 178.321 176.300 0.061 0.000 0.978 189 D CA 1.145 55.159 54.000 0.024 0.000 0.829 189 D CB -0.014 40.792 40.800 0.010 0.000 0.981 189 D HN 0.448 nan 8.370 nan 0.000 0.464 190 L N 0.356 121.634 121.223 0.092 0.000 2.083 190 L HA -0.185 4.153 4.340 -0.004 0.000 0.209 190 L C 2.919 179.903 176.870 0.189 0.000 1.083 190 L CA 0.713 55.645 54.840 0.154 0.000 0.752 190 L CB -0.298 41.828 42.059 0.112 0.000 0.899 190 L HN 0.198 nan 8.230 nan 0.000 0.433 191 C N -0.525 118.845 119.300 0.117 0.000 2.440 191 C HA -0.144 4.313 4.460 -0.004 0.000 0.278 191 C C 2.766 177.801 174.990 0.074 0.000 1.295 191 C CA 0.733 59.804 59.018 0.089 0.000 1.738 191 C CB -0.563 27.218 27.740 0.068 0.000 1.987 191 C HN 0.540 nan 8.230 nan 0.000 0.492 192 E N 0.821 121.057 120.200 0.060 0.000 2.047 192 E HA -0.223 4.125 4.350 -0.004 0.000 0.191 192 E C 2.444 179.039 176.600 -0.008 0.000 0.987 192 E CA 0.844 57.256 56.400 0.020 0.000 0.799 192 E CB -0.239 29.465 29.700 0.007 0.000 0.752 192 E HN 0.508 nan 8.360 nan 0.000 0.449 193 R N -0.505 119.986 120.500 -0.015 0.000 2.091 193 R HA -0.165 4.173 4.340 -0.004 0.000 0.238 193 R C 0.959 177.113 176.300 -0.244 0.000 1.136 193 R CA 1.898 57.917 56.100 -0.133 0.000 0.959 193 R CB -0.165 30.036 30.300 -0.165 0.000 0.856 193 R HN 0.302 nan 8.270 nan 0.000 0.437 194 H N -1.577 117.484 119.070 -0.015 0.000 2.507 194 H HA 0.267 4.821 4.556 -0.004 0.000 0.294 194 H C 0.164 175.475 175.328 -0.028 0.000 1.064 194 H CA 0.428 56.465 56.048 -0.019 0.000 1.138 194 H CB 0.931 30.683 29.762 -0.017 0.000 1.515 194 H HN 0.471 nan 8.280 nan 0.000 0.547 195 G N 1.159 109.980 108.800 0.034 0.000 2.370 195 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.293 195 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.293 195 G C -0.534 174.360 174.900 -0.011 0.000 0.992 195 G CA 0.415 45.512 45.100 -0.005 0.000 1.247 195 G HN 0.295 nan 8.290 nan 0.000 0.505 196 V N 1.786 121.690 119.914 -0.017 0.000 2.525 196 V HA 0.483 4.600 4.120 -0.004 0.000 0.299 196 V C 0.636 176.678 176.094 -0.086 0.000 1.034 196 V CA -1.041 61.233 62.300 -0.043 0.000 0.863 196 V CB 1.715 33.524 31.823 -0.023 0.000 0.999 196 V HN 0.614 nan 8.190 nan 0.000 0.423 197 R N 2.558 122.965 120.500 -0.156 0.000 2.490 197 R HA 0.691 5.029 4.340 -0.004 0.000 0.278 197 R C -0.874 175.348 176.300 -0.130 0.000 1.069 197 R CA -0.431 55.516 56.100 -0.256 0.000 1.080 197 R CB 1.597 31.497 30.300 -0.667 0.000 1.030 197 R HN 0.515 nan 8.270 nan 0.000 0.491 198 V N 4.406 124.261 119.914 -0.099 0.000 2.459 198 V HA 0.392 4.510 4.120 -0.004 0.000 0.295 198 V C -0.036 176.013 176.094 -0.075 0.000 1.029 198 V CA -0.626 61.561 62.300 -0.189 0.000 0.874 198 V CB 1.670 33.191 31.823 -0.504 0.000 0.985 198 V HN 0.594 nan 8.190 nan 0.000 0.438 199 I N 3.430 123.921 120.570 -0.133 0.000 2.355 199 I HA 0.358 4.526 4.170 -0.004 0.000 0.288 199 I C 0.111 176.082 176.117 -0.244 0.000 0.999 199 I CA -0.046 61.201 61.300 -0.089 0.000 1.163 199 I CB 1.782 39.721 38.000 -0.102 0.000 1.316 199 I HN 0.580 nan 8.210 nan 0.000 0.454 200 S N 4.853 120.435 115.700 -0.195 0.000 2.438 200 S HA 0.197 4.665 4.470 -0.004 0.000 0.316 200 S C -0.589 173.994 174.600 -0.029 0.000 1.084 200 S CA -0.616 57.481 58.200 -0.171 0.000 1.107 200 S CB 0.511 63.640 63.200 -0.118 0.000 0.981 200 S HN 0.552 nan 8.310 nan 0.000 0.466 201 D N 3.935 124.329 120.400 -0.010 0.000 2.396 201 D HA 0.199 4.836 4.640 -0.004 0.000 0.225 201 D C 0.033 176.383 176.300 0.085 0.000 1.121 201 D CA -0.233 53.796 54.000 0.049 0.000 0.853 201 D CB 0.729 41.614 40.800 0.142 0.000 1.043 201 D HN 0.658 nan 8.370 nan 0.000 0.500 202 E N 3.664 123.898 120.200 0.056 0.000 2.736 202 E HA 0.117 4.464 4.350 -0.004 0.000 0.208 202 E C 1.406 177.961 176.600 -0.075 0.000 0.996 202 E CA -0.217 56.203 56.400 0.033 0.000 1.104 202 E CB 0.609 30.373 29.700 0.106 0.000 1.111 202 E HN 0.539 nan 8.360 nan 0.000 0.455 203 I N 0.290 120.804 120.570 -0.092 0.000 2.700 203 I HA -0.245 3.923 4.170 -0.004 0.000 0.261 203 I C 1.029 176.933 176.117 -0.355 0.000 1.219 203 I CA 1.366 62.547 61.300 -0.198 0.000 1.463 203 I CB 0.110 37.966 38.000 -0.240 0.000 1.092 203 I HN 0.224 nan 8.210 nan 0.000 0.452 204 H N -0.204 118.783 119.070 -0.137 0.000 2.529 204 H HA 0.104 4.658 4.556 -0.004 0.000 0.277 204 H C 1.981 177.162 175.328 -0.246 0.000 1.004 204 H CA 0.355 56.299 56.048 -0.173 0.000 1.167 204 H CB 0.027 29.662 29.762 -0.212 0.000 1.445 204 H HN 0.398 nan 8.280 nan 0.000 0.554 205 M N -0.669 118.761 119.600 -0.283 0.000 2.192 205 M HA -0.190 4.288 4.480 -0.004 0.000 0.259 205 M C 0.603 176.816 176.300 -0.145 0.000 1.071 205 M CA 1.843 56.824 55.300 -0.532 0.000 1.082 205 M CB -0.006 32.173 32.600 -0.701 0.000 1.373 205 M HN 0.016 nan 8.290 nan 0.000 0.408 206 D N 0.554 120.949 120.400 -0.008 0.000 2.323 206 D HA 0.058 4.695 4.640 -0.004 0.000 0.209 206 D C 0.899 177.112 176.300 -0.145 0.000 0.973 206 D CA 0.767 54.787 54.000 0.033 0.000 0.874 206 D CB 0.035 40.955 40.800 0.201 0.000 0.930 206 D HN 0.450 nan 8.370 nan 0.000 0.521 207 M N 1.733 121.184 119.600 -0.247 0.000 3.590 207 M HA 0.198 4.675 4.480 -0.004 0.000 0.214 207 M C -0.474 175.161 176.300 -1.108 0.000 1.306 207 M CA -0.401 54.544 55.300 -0.590 0.000 1.479 207 M CB 0.156 32.599 32.600 -0.263 0.000 1.083 207 M HN -0.354 nan 8.290 nan 0.000 0.617 208 V N 0.305 119.695 119.914 -0.874 0.000 2.394 208 V HA 0.266 4.384 4.120 -0.004 0.000 0.282 208 V C 0.235 175.984 176.094 -0.575 0.000 1.031 208 V CA -0.311 61.569 62.300 -0.700 0.000 0.881 208 V CB 1.552 33.221 31.823 -0.257 0.000 0.982 208 V HN 0.778 nan 8.190 nan 0.000 0.451 209 W N 2.489 123.787 121.300 -0.003 0.000 2.735 209 W HA 0.373 5.030 4.660 -0.004 0.000 0.264 209 W C 1.580 178.090 176.519 -0.016 0.000 1.233 209 W CA 0.094 57.432 57.345 -0.012 0.000 1.408 209 W CB 0.059 29.509 29.460 -0.016 0.000 1.038 209 W HN 0.718 nan 8.180 nan 0.000 0.603 210 G N 0.903 109.788 108.800 0.142 0.000 2.570 210 G HA2 0.079 4.037 3.960 -0.004 0.000 0.276 210 G HA3 0.079 4.037 3.960 -0.004 0.000 0.276 210 G C 0.247 175.179 174.900 0.054 0.000 1.346 210 G CA -0.148 45.001 45.100 0.081 0.000 1.034 210 G HN 0.020 nan 8.290 nan 0.000 0.512 211 E N -0.997 119.225 120.200 0.036 0.000 2.112 211 E HA -0.007 4.341 4.350 -0.004 0.000 0.190 211 E C 1.474 178.089 176.600 0.025 0.000 0.979 211 E CA 0.302 56.720 56.400 0.029 0.000 0.814 211 E CB 0.105 29.817 29.700 0.021 0.000 0.762 211 E HN 0.399 nan 8.360 nan 0.000 0.460 212 Q N 1.932 121.744 119.800 0.020 0.000 2.293 212 Q HA 0.082 4.419 4.340 -0.004 0.000 0.263 212 Q C -2.225 173.791 176.000 0.027 0.000 1.002 212 Q CA -1.728 54.087 55.803 0.020 0.000 0.910 212 Q CB 0.685 29.432 28.738 0.014 0.000 1.185 212 Q HN 0.062 nan 8.270 nan 0.000 0.401 213 P HA 0.085 nan 4.420 nan 0.000 0.278 213 P C -0.715 176.638 177.300 0.089 0.000 1.258 213 P CA -0.354 62.788 63.100 0.070 0.000 0.811 213 P CB 0.800 32.557 31.700 0.094 0.000 1.063 214 H N 1.571 120.667 119.070 0.042 0.000 2.722 214 H HA 0.218 4.772 4.556 -0.004 0.000 0.328 214 H C -0.766 174.602 175.328 0.067 0.000 1.067 214 H CA -0.153 55.924 56.048 0.050 0.000 1.447 214 H CB 0.258 30.038 29.762 0.030 0.000 1.469 214 H HN 0.149 nan 8.280 nan 0.000 0.544 215 I N 8.903 129.168 120.570 -0.507 0.000 2.328 215 I HA 0.201 4.368 4.170 -0.004 0.000 0.287 215 I C -2.110 173.728 176.117 -0.465 0.000 1.012 215 I CA -2.063 59.039 61.300 -0.330 0.000 1.195 215 I CB 1.277 39.174 38.000 -0.172 0.000 1.350 215 I HN 0.492 nan 8.210 nan 0.000 0.464 216 P HA -0.113 nan 4.420 nan 0.000 0.266 216 P C 0.607 177.906 177.300 -0.002 0.000 1.195 216 P CA -0.159 62.957 63.100 0.026 0.000 0.768 216 P CB 0.540 32.372 31.700 0.221 0.000 0.838 217 W N 3.366 124.622 121.300 -0.074 0.000 2.387 217 W HA -0.190 4.468 4.660 -0.004 0.000 0.272 217 W C 1.340 177.629 176.519 -0.382 0.000 1.224 217 W CA 2.064 59.297 57.345 -0.185 0.000 1.210 217 W CB -0.386 29.008 29.460 -0.111 0.000 1.125 217 W HN 0.408 nan 8.180 nan 0.000 0.572 218 S N 0.106 115.612 115.700 -0.324 0.000 2.419 218 S HA -0.259 4.209 4.470 -0.004 0.000 0.233 218 S C 1.242 175.524 174.600 -0.531 0.000 1.016 218 S CA 1.573 59.415 58.200 -0.596 0.000 0.974 218 S CB -0.992 62.164 63.200 -0.073 0.000 0.786 218 S HN 0.403 nan 8.310 nan 0.000 0.492 219 N N 1.092 119.560 118.700 -0.388 0.000 2.381 219 N HA 0.009 4.747 4.740 -0.004 0.000 0.182 219 N C 1.344 176.594 175.510 -0.434 0.000 1.025 219 N CA 1.157 54.018 53.050 -0.316 0.000 0.888 219 N CB 0.074 38.438 38.487 -0.206 0.000 0.965 219 N HN 0.613 nan 8.380 nan 0.000 0.438 220 V N -3.957 115.532 119.914 -0.709 0.000 3.398 220 V HA 0.538 4.656 4.120 -0.004 0.000 0.298 220 V C 0.514 176.049 176.094 -0.931 0.000 1.496 220 V CA -0.629 61.227 62.300 -0.741 0.000 1.044 220 V CB -0.358 30.984 31.823 -0.801 0.000 0.880 220 V HN 0.042 nan 8.190 nan 0.000 0.443 221 A N 1.741 123.848 122.820 -1.188 0.000 2.483 221 A HA 0.676 4.993 4.320 -0.004 0.000 0.238 221 A C 0.410 177.622 177.584 -0.619 0.000 1.070 221 A CA 0.265 51.573 52.037 -1.214 0.000 0.770 221 A CB 0.107 17.728 19.000 -2.297 0.000 1.008 221 A HN 0.761 nan 8.150 nan 0.000 0.497 222 R N 0.772 121.109 120.500 -0.272 0.000 2.698 222 R HA 0.614 4.952 4.340 -0.004 0.000 0.275 222 R C 0.771 177.196 176.300 0.209 0.000 1.001 222 R CA -0.194 55.899 56.100 -0.011 0.000 0.896 222 R CB 1.606 31.883 30.300 -0.039 0.000 1.218 222 R HN 1.678 nan 8.270 nan 0.000 0.462 223 G N 1.728 110.645 108.800 0.195 0.000 2.629 223 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.313 223 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.313 223 G C -0.713 174.308 174.900 0.201 0.000 1.217 223 G CA 0.476 45.667 45.100 0.152 0.000 0.994 223 G HN 0.617 nan 8.290 nan 0.000 0.549 224 D N 1.931 122.345 120.400 0.024 0.000 2.317 224 D HA 0.512 5.149 4.640 -0.004 0.000 0.234 224 D C 0.327 176.557 176.300 -0.117 0.000 1.112 224 D CA 0.398 54.294 54.000 -0.173 0.000 0.840 224 D CB 0.400 40.883 40.800 -0.528 0.000 1.078 224 D HN 0.592 nan 8.370 nan 0.000 0.486 225 W N 0.906 122.203 121.300 -0.006 0.000 3.074 225 W HA 0.716 5.373 4.660 -0.004 0.000 0.332 225 W C -1.950 174.773 176.519 0.339 0.000 1.253 225 W CA -1.252 56.184 57.345 0.152 0.000 1.180 225 W CB 0.892 30.513 29.460 0.269 0.000 1.445 225 W HN 0.316 nan 8.180 nan 0.000 0.573 226 A N 2.159 125.276 122.820 0.495 0.000 2.486 226 A HA 0.785 5.102 4.320 -0.004 0.000 0.300 226 A C -2.293 175.479 177.584 0.314 0.000 1.048 226 A CA -0.901 51.262 52.037 0.211 0.000 0.696 226 A CB 2.116 21.129 19.000 0.021 0.000 1.278 226 A HN 0.844 nan 8.150 nan 0.000 0.405 227 L N 2.877 124.264 121.223 0.273 0.000 2.349 227 L HA 0.727 5.065 4.340 -0.004 0.000 0.278 227 L C -1.710 175.207 176.870 0.079 0.000 0.996 227 L CA -0.656 54.349 54.840 0.274 0.000 0.825 227 L CB 1.065 43.404 42.059 0.467 0.000 1.243 227 L HN 0.696 nan 8.230 nan 0.000 0.412 228 L N 5.073 126.301 121.223 0.009 0.000 2.341 228 L HA 0.761 5.099 4.340 -0.004 0.000 0.278 228 L C -0.381 176.419 176.870 -0.117 0.000 1.005 228 L CA -0.273 54.509 54.840 -0.096 0.000 0.818 228 L CB 2.028 44.017 42.059 -0.116 0.000 1.259 228 L HN 0.640 nan 8.230 nan 0.000 0.418 229 T N -0.610 113.776 114.554 -0.280 0.000 2.626 229 T HA 0.719 5.067 4.350 -0.004 0.000 0.299 229 T C -0.783 173.677 174.700 -0.399 0.000 1.181 229 T CA -0.827 61.102 62.100 -0.285 0.000 1.053 229 T CB 1.915 70.655 68.868 -0.214 0.000 1.566 229 T HN 0.602 nan 8.240 nan 0.000 0.486 230 S N -1.967 113.652 115.700 -0.135 0.000 2.656 230 S HA 0.560 5.027 4.470 -0.004 0.000 0.265 230 S C 0.058 174.903 174.600 0.409 0.000 1.110 230 S CA 0.022 58.351 58.200 0.216 0.000 0.821 230 S CB 0.679 63.974 63.200 0.158 0.000 1.099 230 S HN 1.436 nan 8.310 nan 0.000 0.471 231 G N 0.894 110.014 108.800 0.533 0.000 3.233 231 G HA2 0.209 4.166 3.960 -0.004 0.000 0.234 231 G HA3 0.209 4.166 3.960 -0.004 0.000 0.234 231 G C 1.311 176.327 174.900 0.193 0.000 1.137 231 G CA 0.794 46.040 45.100 0.244 0.000 0.763 231 G HN 1.220 nan 8.290 nan 0.000 0.549 232 S N 0.827 116.634 115.700 0.179 0.000 2.382 232 S HA -0.085 4.383 4.470 -0.004 0.000 0.228 232 S C 2.115 176.803 174.600 0.146 0.000 1.027 232 S CA 1.345 59.630 58.200 0.141 0.000 0.991 232 S CB -0.052 63.225 63.200 0.127 0.000 0.823 232 S HN 0.145 nan 8.310 nan 0.000 0.469 233 K N 1.461 121.925 120.400 0.107 0.000 2.116 233 K HA 0.283 4.601 4.320 -0.004 0.000 0.203 233 K C 2.426 179.145 176.600 0.199 0.000 1.052 233 K CA 1.243 57.599 56.287 0.114 0.000 0.952 233 K CB -0.747 31.685 32.500 -0.113 0.000 0.729 233 K HN 0.422 nan 8.250 nan 0.000 0.446 234 S N -0.165 115.628 115.700 0.155 0.000 2.368 234 S HA -0.033 4.435 4.470 -0.004 0.000 0.224 234 S C 1.149 175.716 174.600 -0.055 0.000 1.029 234 S CA 1.132 59.360 58.200 0.046 0.000 0.988 234 S CB -0.209 62.993 63.200 0.004 0.000 0.838 234 S HN 0.227 nan 8.310 nan 0.000 0.462 235 F N 1.007 121.077 119.950 0.201 0.000 2.653 235 F HA 0.399 4.924 4.527 -0.004 0.000 0.304 235 F C 0.690 176.579 175.800 0.148 0.000 1.092 235 F CA -0.597 57.527 58.000 0.207 0.000 1.279 235 F CB -0.494 38.467 39.000 -0.065 0.000 1.044 235 F HN 0.004 nan 8.300 nan 0.000 0.564 236 N N 1.774 120.644 118.700 0.283 0.000 2.708 236 N HA -0.222 4.515 4.740 -0.004 0.000 0.255 236 N C -0.122 175.473 175.510 0.141 0.000 1.046 236 N CA 0.755 53.930 53.050 0.208 0.000 0.715 236 N CB -1.174 37.458 38.487 0.241 0.000 0.895 236 N HN 0.577 nan 8.380 nan 0.000 0.545 237 I N -2.794 117.844 120.570 0.113 0.000 3.491 237 I HA 0.355 4.522 4.170 -0.004 0.000 0.332 237 I C -1.410 174.750 176.117 0.071 0.000 1.565 237 I CA -1.145 60.191 61.300 0.060 0.000 1.050 237 I CB 0.936 38.936 38.000 -0.001 0.000 1.348 237 I HN -0.080 nan 8.210 nan 0.000 0.506 238 P HA -0.174 nan 4.420 nan 0.000 0.218 238 P C 1.501 178.840 177.300 0.065 0.000 1.148 238 P CA 1.820 64.969 63.100 0.082 0.000 0.822 238 P CB 0.295 32.046 31.700 0.085 0.000 0.784 239 A N -1.157 121.694 122.820 0.051 0.000 2.248 239 A HA -0.032 4.286 4.320 -0.004 0.000 0.210 239 A C 1.866 179.467 177.584 0.030 0.000 1.174 239 A CA 0.765 52.823 52.037 0.035 0.000 0.750 239 A CB -1.111 17.904 19.000 0.025 0.000 0.780 239 A HN 0.118 nan 8.150 nan 0.000 0.478 240 L N -0.782 120.467 121.223 0.043 0.000 2.590 240 L HA 0.126 4.464 4.340 -0.004 0.000 0.227 240 L C 1.212 178.121 176.870 0.065 0.000 1.099 240 L CA 1.618 56.484 54.840 0.043 0.000 0.872 240 L CB -0.667 41.419 42.059 0.045 0.000 1.088 240 L HN 0.698 nan 8.230 nan 0.000 0.479 241 T N -3.285 111.313 114.554 0.074 0.000 0.541 241 T HA 0.178 4.526 4.350 -0.004 0.000 0.774 241 T C 0.393 175.162 174.700 0.115 0.000 0.992 241 T CA 0.200 62.345 62.100 0.076 0.000 4.077 241 T CB -1.539 67.363 68.868 0.056 0.000 2.303 241 T HN 1.672 nan 8.240 nan 0.000 0.398 242 G N -0.135 108.707 108.800 0.070 0.000 2.697 242 G HA2 0.619 4.577 3.960 -0.004 0.000 0.686 242 G HA3 0.619 4.577 3.960 -0.004 0.000 0.686 242 G C -0.360 174.530 174.900 -0.017 0.000 1.179 242 G CA 0.437 45.565 45.100 0.047 0.000 0.765 242 G HN 2.912 nan 8.290 nan 0.000 0.649 243 A N 0.592 123.310 122.820 -0.170 0.000 2.564 243 A HA 1.167 5.485 4.320 -0.004 0.000 0.291 243 A C -0.906 176.660 177.584 -0.030 0.000 1.102 243 A CA 0.162 52.154 52.037 -0.076 0.000 0.660 243 A CB 1.282 20.203 19.000 -0.131 0.000 1.283 243 A HN 2.527 nan 8.150 nan 0.000 0.430 244 Y N -2.340 117.930 120.300 -0.051 0.000 2.670 244 Y HA 0.887 5.435 4.550 -0.004 0.000 0.334 244 Y C -0.081 175.797 175.900 -0.036 0.000 1.185 244 Y CA -0.640 57.444 58.100 -0.028 0.000 1.053 244 Y CB 0.787 39.313 38.460 0.111 0.000 1.298 244 Y HN 1.784 nan 8.280 nan 0.000 0.459 245 G N 0.511 109.344 108.800 0.054 0.000 2.559 245 G HA2 0.563 4.520 3.960 -0.004 0.000 0.291 245 G HA3 0.563 4.520 3.960 -0.004 0.000 0.291 245 G C -2.355 172.531 174.900 -0.023 0.000 1.424 245 G CA -1.115 43.954 45.100 -0.052 0.000 0.786 245 G HN 0.764 nan 8.290 nan 0.000 0.485 246 I N 0.992 121.533 120.570 -0.048 0.000 2.362 246 I HA 0.428 4.595 4.170 -0.004 0.000 0.289 246 I C -0.503 175.445 176.117 -0.282 0.000 0.994 246 I CA -0.563 60.669 61.300 -0.113 0.000 1.158 246 I CB 1.636 39.623 38.000 -0.022 0.000 1.315 246 I HN 0.161 nan 8.210 nan 0.000 0.451 247 I N 5.511 125.893 120.570 -0.313 0.000 2.389 247 I HA 0.331 4.499 4.170 -0.004 0.000 0.288 247 I C -0.257 175.616 176.117 -0.407 0.000 0.999 247 I CA -0.590 60.504 61.300 -0.342 0.000 1.129 247 I CB 1.936 39.780 38.000 -0.261 0.000 1.288 247 I HN 0.487 nan 8.210 nan 0.000 0.444 248 E N 5.545 125.356 120.200 -0.647 0.000 2.212 248 E HA 0.449 4.797 4.350 -0.004 0.000 0.270 248 E C -0.687 175.773 176.600 -0.233 0.000 0.956 248 E CA -0.471 55.572 56.400 -0.595 0.000 0.825 248 E CB 1.132 30.115 29.700 -1.195 0.000 1.167 248 E HN 0.538 nan 8.360 nan 0.000 0.400 249 N N 1.602 120.234 118.700 -0.113 0.000 4.098 249 N HA -0.169 4.569 4.740 -0.004 0.000 0.278 249 N C -0.036 175.476 175.510 0.003 0.000 2.166 249 N CA 0.869 53.909 53.050 -0.017 0.000 2.665 249 N CB -0.831 37.659 38.487 0.004 0.000 0.415 249 N HN 0.412 nan 8.380 nan 0.000 0.545 250 S N 1.218 116.927 115.700 0.014 0.000 2.420 250 S HA -0.191 4.277 4.470 -0.004 0.000 0.237 250 S C 1.679 176.308 174.600 0.050 0.000 1.023 250 S CA 1.498 59.716 58.200 0.030 0.000 0.991 250 S CB -0.241 62.978 63.200 0.033 0.000 0.792 250 S HN 0.566 nan 8.310 nan 0.000 0.488 251 S N 1.699 117.432 115.700 0.055 0.000 2.368 251 S HA -0.007 4.460 4.470 -0.004 0.000 0.224 251 S C 2.216 176.875 174.600 0.098 0.000 1.029 251 S CA 1.117 59.358 58.200 0.069 0.000 0.988 251 S CB -0.526 62.712 63.200 0.064 0.000 0.838 251 S HN 0.619 nan 8.310 nan 0.000 0.462 252 S N 0.988 116.768 115.700 0.133 0.000 2.368 252 S HA -0.073 4.395 4.470 -0.004 0.000 0.225 252 S C 1.935 176.604 174.600 0.114 0.000 1.030 252 S CA 0.940 59.261 58.200 0.202 0.000 0.999 252 S CB -0.204 63.227 63.200 0.386 0.000 0.844 252 S HN 0.428 nan 8.310 nan 0.000 0.459 253 R N 1.076 121.626 120.500 0.083 0.000 2.073 253 R HA -0.125 4.213 4.340 -0.004 0.000 0.234 253 R C 1.489 177.876 176.300 0.146 0.000 1.134 253 R CA 1.862 58.016 56.100 0.091 0.000 0.952 253 R CB -0.344 29.991 30.300 0.058 0.000 0.850 253 R HN 0.283 nan 8.270 nan 0.000 0.433 254 D N 0.339 120.804 120.400 0.108 0.000 2.117 254 D HA -0.137 4.500 4.640 -0.004 0.000 0.197 254 D C 1.760 178.106 176.300 0.077 0.000 0.987 254 D CA 1.472 55.529 54.000 0.095 0.000 0.829 254 D CB -0.309 40.533 40.800 0.069 0.000 0.961 254 D HN 0.394 nan 8.370 nan 0.000 0.460 255 A N 0.465 123.329 122.820 0.073 0.000 1.908 255 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 255 A C 2.216 179.815 177.584 0.024 0.000 1.181 255 A CA 1.540 53.603 52.037 0.043 0.000 0.627 255 A CB -1.138 17.892 19.000 0.049 0.000 0.818 255 A HN 0.372 nan 8.150 nan 0.000 0.445 256 Y N 0.482 120.747 120.300 -0.058 0.000 2.181 256 Y HA -0.158 4.390 4.550 -0.004 0.000 0.288 256 Y C 1.908 177.801 175.900 -0.012 0.000 1.146 256 Y CA 1.876 59.925 58.100 -0.085 0.000 1.164 256 Y CB -0.347 38.033 38.460 -0.134 0.000 0.982 256 Y HN 0.207 nan 8.280 nan 0.000 0.515 257 L N -0.047 121.129 121.223 -0.078 0.000 2.083 257 L HA -0.201 4.137 4.340 -0.004 0.000 0.209 257 L C 2.713 179.523 176.870 -0.101 0.000 1.083 257 L CA 1.672 56.454 54.840 -0.097 0.000 0.752 257 L CB -0.822 41.321 42.059 0.140 0.000 0.899 257 L HN 0.414 nan 8.230 nan 0.000 0.433 258 S N -0.460 115.207 115.700 -0.056 0.000 2.481 258 S HA -0.002 4.466 4.470 -0.004 0.000 0.231 258 S C 1.941 176.498 174.600 -0.071 0.000 0.996 258 S CA 0.577 58.753 58.200 -0.041 0.000 0.942 258 S CB -0.011 63.180 63.200 -0.014 0.000 0.768 258 S HN 0.324 nan 8.310 nan 0.000 0.520 259 A N 1.419 124.164 122.820 -0.125 0.000 1.935 259 A HA 0.334 4.652 4.320 -0.004 0.000 0.214 259 A C 2.079 179.590 177.584 -0.122 0.000 1.178 259 A CA 0.870 52.839 52.037 -0.112 0.000 0.640 259 A CB -0.682 18.241 19.000 -0.129 0.000 0.825 259 A HN 0.503 nan 8.150 nan 0.000 0.447 260 L N -0.204 120.866 121.223 -0.255 0.000 2.027 260 L HA -0.082 4.256 4.340 -0.004 0.000 0.206 260 L C 2.237 179.048 176.870 -0.099 0.000 1.074 260 L CA 2.490 57.203 54.840 -0.212 0.000 0.745 260 L CB -0.291 41.518 42.059 -0.418 0.000 0.898 260 L HN 0.323 nan 8.230 nan 0.000 0.433 261 K N -0.741 119.618 120.400 -0.069 0.000 2.099 261 K HA 0.048 4.366 4.320 -0.004 0.000 0.203 261 K C 1.875 178.456 176.600 -0.031 0.000 1.047 261 K CA 1.187 57.461 56.287 -0.023 0.000 0.963 261 K CB -0.515 31.996 32.500 0.018 0.000 0.759 261 K HN 0.414 nan 8.250 nan 0.000 0.451 262 G N 1.525 110.306 108.800 -0.032 0.000 2.496 262 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.214 262 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.214 262 G C 1.793 176.678 174.900 -0.025 0.000 1.234 262 G CA 0.509 45.593 45.100 -0.027 0.000 0.807 262 G HN 0.316 nan 8.290 nan 0.000 0.543 263 R N 0.119 120.604 120.500 -0.025 0.000 2.070 263 R HA -0.070 4.268 4.340 -0.004 0.000 0.233 263 R C 1.470 177.765 176.300 -0.009 0.000 1.137 263 R CA 1.811 57.902 56.100 -0.016 0.000 0.945 263 R CB -0.157 30.134 30.300 -0.014 0.000 0.845 263 R HN 0.202 nan 8.270 nan 0.000 0.430 264 D N -1.206 119.189 120.400 -0.009 0.000 2.349 264 D HA 0.114 4.752 4.640 -0.004 0.000 0.214 264 D C 0.431 176.710 176.300 -0.036 0.000 1.063 264 D CA 0.782 54.776 54.000 -0.009 0.000 0.847 264 D CB 0.604 41.416 40.800 0.021 0.000 0.933 264 D HN 0.484 nan 8.370 nan 0.000 0.513 265 G N 1.562 110.341 108.800 -0.035 0.000 2.371 265 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.299 265 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.299 265 G C 0.522 175.398 174.900 -0.040 0.000 1.014 265 G CA 0.205 45.285 45.100 -0.034 0.000 1.097 265 G HN 0.424 nan 8.290 nan 0.000 0.512 266 L N 0.251 121.440 121.223 -0.057 0.000 3.122 266 L HA 0.183 4.521 4.340 -0.004 0.000 0.274 266 L C 2.257 179.137 176.870 0.016 0.000 1.222 266 L CA 0.590 55.393 54.840 -0.061 0.000 1.028 266 L CB 0.438 42.377 42.059 -0.201 0.000 1.386 266 L HN 0.406 nan 8.230 nan 0.000 0.578 267 S N -1.781 113.942 115.700 0.038 0.000 2.423 267 S HA -0.077 4.390 4.470 -0.004 0.000 0.231 267 S C 1.234 175.915 174.600 0.135 0.000 1.014 267 S CA 0.357 58.633 58.200 0.128 0.000 0.965 267 S CB -0.107 63.172 63.200 0.133 0.000 0.785 267 S HN 0.294 nan 8.310 nan 0.000 0.495 268 S N 4.541 120.281 115.700 0.066 0.000 2.430 268 S HA 0.388 4.856 4.470 -0.004 0.000 0.282 268 S C -1.975 172.629 174.600 0.006 0.000 1.186 268 S CA -1.430 56.808 58.200 0.063 0.000 1.060 268 S CB 0.183 63.467 63.200 0.140 0.000 0.966 268 S HN 0.435 nan 8.310 nan 0.000 0.501 269 P HA 0.306 nan 4.420 nan 0.000 0.281 269 P C -0.957 176.265 177.300 -0.130 0.000 1.264 269 P CA -0.727 62.174 63.100 -0.331 0.000 0.824 269 P CB 1.007 32.126 31.700 -0.967 0.000 1.092 270 S N 0.024 115.690 115.700 -0.058 0.000 2.448 270 S HA 0.056 4.523 4.470 -0.004 0.000 0.279 270 S C 1.242 175.808 174.600 -0.056 0.000 1.195 270 S CA -0.649 57.539 58.200 -0.018 0.000 1.051 270 S CB 0.483 63.694 63.200 0.019 0.000 0.948 270 S HN 0.338 nan 8.310 nan 0.000 0.493 271 V N 4.812 124.708 119.914 -0.030 0.000 2.546 271 V HA -0.160 3.957 4.120 -0.004 0.000 0.254 271 V C 1.801 177.880 176.094 -0.024 0.000 1.076 271 V CA 1.857 64.133 62.300 -0.041 0.000 1.087 271 V CB -0.699 31.135 31.823 0.020 0.000 0.674 271 V HN 0.964 nan 8.190 nan 0.000 0.470 272 L N -0.381 120.853 121.223 0.019 0.000 2.217 272 L HA -0.010 4.328 4.340 -0.004 0.000 0.211 272 L C 2.693 179.569 176.870 0.009 0.000 1.107 272 L CA 1.176 56.029 54.840 0.021 0.000 0.783 272 L CB -0.761 41.319 42.059 0.034 0.000 0.919 272 L HN 0.411 nan 8.230 nan 0.000 0.442 273 A N 0.377 123.208 122.820 0.018 0.000 1.898 273 A HA -0.127 4.191 4.320 -0.004 0.000 0.216 273 A C 2.243 179.874 177.584 0.077 0.000 1.181 273 A CA 1.175 53.262 52.037 0.084 0.000 0.620 273 A CB -0.521 18.544 19.000 0.108 0.000 0.819 273 A HN 0.322 nan 8.150 nan 0.000 0.442 274 L N -0.820 120.335 121.223 -0.115 0.000 2.017 274 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 274 L C 2.803 179.653 176.870 -0.033 0.000 1.073 274 L CA 1.852 56.541 54.840 -0.253 0.000 0.745 274 L CB -1.132 40.675 42.059 -0.420 0.000 0.894 274 L HN 0.329 nan 8.230 nan 0.000 0.432 275 T N 0.047 114.577 114.554 -0.041 0.000 2.720 275 T HA -0.197 4.151 4.350 -0.004 0.000 0.268 275 T C 1.996 176.663 174.700 -0.055 0.000 1.037 275 T CA 1.408 63.488 62.100 -0.033 0.000 1.144 275 T CB -0.244 68.603 68.868 -0.034 0.000 0.864 275 T HN 0.458 nan 8.240 nan 0.000 0.444 276 A N 0.983 123.766 122.820 -0.061 0.000 1.902 276 A HA -0.154 4.164 4.320 -0.004 0.000 0.217 276 A C 1.977 179.365 177.584 -0.326 0.000 1.181 276 A CA 1.832 53.764 52.037 -0.174 0.000 0.623 276 A CB -0.853 18.054 19.000 -0.154 0.000 0.818 276 A HN 0.560 nan 8.150 nan 0.000 0.443 277 H N -0.273 118.626 119.070 -0.285 0.000 2.357 277 H HA 0.006 4.559 4.556 -0.004 0.000 0.301 277 H C 1.920 176.951 175.328 -0.494 0.000 1.082 277 H CA 1.789 57.529 56.048 -0.513 0.000 1.342 277 H CB -0.230 29.385 29.762 -0.245 0.000 1.389 277 H HN 0.454 nan 8.280 nan 0.000 0.511 278 I N 0.033 120.570 120.570 -0.054 0.000 2.163 278 I HA -0.305 3.862 4.170 -0.004 0.000 0.243 278 I C 2.551 178.619 176.117 -0.081 0.000 1.085 278 I CA 1.193 62.486 61.300 -0.010 0.000 1.347 278 I CB -0.363 37.667 38.000 0.051 0.000 1.044 278 I HN 0.318 nan 8.210 nan 0.000 0.408 279 A N 0.495 123.226 122.820 -0.148 0.000 1.968 279 A HA -0.038 4.279 4.320 -0.004 0.000 0.217 279 A C 2.512 179.951 177.584 -0.242 0.000 1.169 279 A CA 1.547 53.493 52.037 -0.152 0.000 0.638 279 A CB -0.620 18.285 19.000 -0.159 0.000 0.812 279 A HN 0.430 nan 8.150 nan 0.000 0.446 280 A N -1.114 121.399 122.820 -0.511 0.000 1.873 280 A HA -0.070 4.247 4.320 -0.004 0.000 0.215 280 A C 2.096 179.437 177.584 -0.404 0.000 1.186 280 A CA 1.347 52.860 52.037 -0.872 0.000 0.616 280 A CB -0.816 17.114 19.000 -1.782 0.000 0.823 280 A HN 0.659 nan 8.150 nan 0.000 0.442 281 Y N -1.064 118.973 120.300 -0.439 0.000 2.439 281 Y HA -0.115 4.433 4.550 -0.004 0.000 0.292 281 Y C 2.655 178.732 175.900 0.295 0.000 1.130 281 Y CA 0.519 58.532 58.100 -0.144 0.000 1.254 281 Y CB 0.181 38.591 38.460 -0.084 0.000 1.000 281 Y HN 0.333 nan 8.280 nan 0.000 0.554 282 Q N -0.292 119.674 119.800 0.276 0.000 2.373 282 Q HA -0.007 4.331 4.340 -0.004 0.000 0.210 282 Q C 1.070 177.189 176.000 0.200 0.000 0.913 282 Q CA 0.909 56.836 55.803 0.208 0.000 0.911 282 Q CB 0.467 29.250 28.738 0.074 0.000 1.040 282 Q HN 0.616 nan 8.270 nan 0.000 0.521 283 Q N -1.605 118.298 119.800 0.172 0.000 2.113 283 Q HA 0.227 4.565 4.340 -0.004 0.000 0.225 283 Q C 1.238 177.380 176.000 0.236 0.000 0.786 283 Q CA 0.339 56.250 55.803 0.180 0.000 0.989 283 Q CB 1.032 29.833 28.738 0.105 0.000 1.174 283 Q HN 0.230 nan 8.270 nan 0.000 0.470 284 G N 0.611 109.573 108.800 0.270 0.000 2.920 284 G HA2 0.087 4.045 3.960 -0.004 0.000 0.208 284 G HA3 0.087 4.045 3.960 -0.004 0.000 0.208 284 G C 1.290 176.562 174.900 0.620 0.000 1.159 284 G CA 0.677 46.034 45.100 0.427 0.000 0.784 284 G HN 0.318 nan 8.290 nan 0.000 0.535 285 A N 2.073 125.230 122.820 0.563 0.000 1.873 285 A HA -0.015 4.302 4.320 -0.004 0.000 0.218 285 A C 0.700 178.490 177.584 0.342 0.000 1.193 285 A CA 1.849 54.169 52.037 0.471 0.000 0.629 285 A CB -1.155 18.052 19.000 0.347 0.000 0.826 285 A HN 0.352 nan 8.150 nan 0.000 0.447 286 P HA -0.170 nan 4.420 nan 0.000 0.216 286 P C 1.306 178.781 177.300 0.292 0.000 1.150 286 P CA 1.306 64.617 63.100 0.351 0.000 0.837 286 P CB -0.153 31.811 31.700 0.441 0.000 0.786 287 W N -0.055 121.195 121.300 -0.084 0.000 2.409 287 W HA -0.048 4.610 4.660 -0.003 0.000 0.299 287 W C 1.878 178.272 176.519 -0.209 0.000 1.203 287 W CA 0.615 57.606 57.345 -0.589 0.000 1.298 287 W CB -0.833 28.309 29.460 -0.529 0.000 1.127 287 W HN -0.202 nan 8.180 nan 0.000 0.528 288 L N 0.926 122.268 121.223 0.198 0.000 2.141 288 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 288 L C 1.775 178.566 176.870 -0.131 0.000 1.094 288 L CA 2.172 56.986 54.840 -0.042 0.000 0.763 288 L CB -0.932 41.223 42.059 0.160 0.000 0.908 288 L HN -0.117 nan 8.230 nan 0.000 0.437 289 D N -0.398 119.995 120.400 -0.012 0.000 2.149 289 D HA -0.065 4.572 4.640 -0.004 0.000 0.201 289 D C 2.147 178.417 176.300 -0.051 0.000 0.972 289 D CA 1.301 55.301 54.000 0.001 0.000 0.835 289 D CB 0.116 40.959 40.800 0.072 0.000 0.966 289 D HN 0.476 nan 8.370 nan 0.000 0.476 290 A N 0.686 123.460 122.820 -0.076 0.000 1.930 290 A HA -0.105 4.212 4.320 -0.004 0.000 0.217 290 A C 2.109 179.479 177.584 -0.357 0.000 1.175 290 A CA 0.725 52.740 52.037 -0.035 0.000 0.627 290 A CB -0.469 18.667 19.000 0.227 0.000 0.815 290 A HN 0.224 nan 8.150 nan 0.000 0.443 291 L N -0.150 120.627 121.223 -0.744 0.000 2.056 291 L HA -0.044 4.294 4.340 -0.004 0.000 0.207 291 L C 2.345 178.897 176.870 -0.529 0.000 1.078 291 L CA 1.792 55.928 54.840 -1.173 0.000 0.749 291 L CB -0.655 40.587 42.059 -1.361 0.000 0.901 291 L HN 0.331 nan 8.230 nan 0.000 0.433 292 R N -0.478 119.888 120.500 -0.224 0.000 2.091 292 R HA -0.157 4.180 4.340 -0.004 0.000 0.238 292 R C 2.293 178.555 176.300 -0.062 0.000 1.136 292 R CA 2.106 58.269 56.100 0.105 0.000 0.959 292 R CB -0.521 29.922 30.300 0.239 0.000 0.856 292 R HN 0.404 nan 8.270 nan 0.000 0.437 293 I N -0.832 119.684 120.570 -0.091 0.000 2.202 293 I HA -0.307 3.860 4.170 -0.004 0.000 0.242 293 I C 2.139 178.163 176.117 -0.155 0.000 1.091 293 I CA 1.240 62.483 61.300 -0.095 0.000 1.368 293 I CB -0.278 37.707 38.000 -0.024 0.000 1.058 293 I HN 0.164 nan 8.210 nan 0.000 0.410 294 Y N 1.413 121.526 120.300 -0.311 0.000 2.181 294 Y HA -0.240 4.308 4.550 -0.004 0.000 0.288 294 Y C 2.334 178.052 175.900 -0.304 0.000 1.146 294 Y CA 1.647 59.560 58.100 -0.311 0.000 1.164 294 Y CB -0.119 38.040 38.460 -0.502 0.000 0.982 294 Y HN 0.026 nan 8.280 nan 0.000 0.515 295 L N 0.000 121.074 121.223 -0.249 0.000 2.056 295 L HA -0.226 4.111 4.340 -0.004 0.000 0.207 295 L C 2.566 179.116 176.870 -0.534 0.000 1.078 295 L CA 1.799 56.472 54.840 -0.277 0.000 0.749 295 L CB -0.578 41.387 42.059 -0.157 0.000 0.901 295 L HN 0.138 nan 8.230 nan 0.000 0.433 296 K N 0.179 120.100 120.400 -0.798 0.000 2.063 296 K HA -0.217 4.101 4.320 -0.004 0.000 0.208 296 K C 1.601 177.944 176.600 -0.429 0.000 1.048 296 K CA 1.869 57.644 56.287 -0.854 0.000 0.928 296 K CB 0.033 32.128 32.500 -0.675 0.000 0.713 296 K HN 0.224 nan 8.250 nan 0.000 0.442 297 D N 0.346 120.548 120.400 -0.329 0.000 2.144 297 D HA -0.116 4.522 4.640 -0.004 0.000 0.200 297 D C 1.593 177.785 176.300 -0.180 0.000 0.978 297 D CA 0.918 54.784 54.000 -0.224 0.000 0.833 297 D CB -0.342 40.319 40.800 -0.233 0.000 0.961 297 D HN 0.224 nan 8.370 nan 0.000 0.470 298 N N 0.051 118.597 118.700 -0.257 0.000 2.058 298 N HA -0.104 4.634 4.740 -0.004 0.000 0.191 298 N C 1.570 177.093 175.510 0.022 0.000 1.037 298 N CA 0.441 53.407 53.050 -0.141 0.000 0.848 298 N CB -0.323 38.080 38.487 -0.140 0.000 1.021 298 N HN 0.027 nan 8.380 nan 0.000 0.422 299 L N 0.807 122.008 121.223 -0.037 0.000 2.042 299 L HA -0.124 4.214 4.340 -0.004 0.000 0.210 299 L C 2.106 179.060 176.870 0.141 0.000 1.076 299 L CA 1.665 56.553 54.840 0.081 0.000 0.749 299 L CB -1.431 40.591 42.059 -0.061 0.000 0.893 299 L HN 0.213 nan 8.230 nan 0.000 0.432 300 T N -1.799 112.768 114.554 0.023 0.000 2.720 300 T HA -0.278 4.070 4.350 -0.004 0.000 0.268 300 T C 1.751 176.513 174.700 0.104 0.000 1.037 300 T CA 1.646 63.773 62.100 0.044 0.000 1.144 300 T CB -0.483 68.374 68.868 -0.019 0.000 0.864 300 T HN 0.376 nan 8.240 nan 0.000 0.444 301 Y N 1.704 121.994 120.300 -0.016 0.000 2.165 301 Y HA -0.166 4.382 4.550 -0.004 0.000 0.286 301 Y C 1.979 177.892 175.900 0.022 0.000 1.155 301 Y CA 1.126 59.219 58.100 -0.012 0.000 1.164 301 Y CB -0.505 37.929 38.460 -0.042 0.000 0.978 301 Y HN 0.200 nan 8.280 nan 0.000 0.513 302 I N 0.152 120.802 120.570 0.133 0.000 2.286 302 I HA -0.320 3.848 4.170 -0.004 0.000 0.248 302 I C 2.686 178.816 176.117 0.022 0.000 1.115 302 I CA 1.135 62.442 61.300 0.012 0.000 1.392 302 I CB -0.769 37.257 38.000 0.043 0.000 1.065 302 I HN 0.366 nan 8.210 nan 0.000 0.418 303 A N 0.726 123.693 122.820 0.244 0.000 1.873 303 A HA -0.215 4.102 4.320 -0.004 0.000 0.215 303 A C 1.966 179.609 177.584 0.098 0.000 1.186 303 A CA 1.975 54.215 52.037 0.337 0.000 0.616 303 A CB -0.544 18.637 19.000 0.301 0.000 0.823 303 A HN 0.331 nan 8.150 nan 0.000 0.442 304 D N 0.060 120.452 120.400 -0.013 0.000 2.084 304 D HA -0.121 4.517 4.640 -0.004 0.000 0.194 304 D C 1.881 178.092 176.300 -0.147 0.000 0.990 304 D CA 1.200 55.152 54.000 -0.080 0.000 0.826 304 D CB -0.243 40.493 40.800 -0.107 0.000 0.971 304 D HN 0.218 nan 8.370 nan 0.000 0.453 305 K N 0.214 120.442 120.400 -0.287 0.000 2.057 305 K HA -0.022 4.295 4.320 -0.004 0.000 0.207 305 K C 2.060 178.571 176.600 -0.149 0.000 1.049 305 K CA 0.658 56.770 56.287 -0.290 0.000 0.931 305 K CB -0.291 31.924 32.500 -0.475 0.000 0.714 305 K HN 0.214 nan 8.250 nan 0.000 0.440 306 M N 1.096 120.644 119.600 -0.087 0.000 2.156 306 M HA -0.079 4.399 4.480 -0.004 0.000 0.264 306 M C 1.515 177.870 176.300 0.091 0.000 1.067 306 M CA 1.254 56.575 55.300 0.035 0.000 1.131 306 M CB -1.090 31.481 32.600 -0.047 0.000 1.368 306 M HN 0.079 nan 8.290 nan 0.000 0.416 307 N N 0.767 119.501 118.700 0.056 0.000 2.331 307 N HA -0.013 4.724 4.740 -0.004 0.000 0.180 307 N C 1.718 177.220 175.510 -0.013 0.000 1.019 307 N CA 1.356 54.441 53.050 0.058 0.000 0.881 307 N CB -0.194 38.333 38.487 0.067 0.000 0.972 307 N HN 0.329 nan 8.380 nan 0.000 0.435 308 A N 0.829 123.609 122.820 -0.067 0.000 1.897 308 A HA 0.127 4.444 4.320 -0.004 0.000 0.215 308 A C 2.314 179.782 177.584 -0.193 0.000 1.181 308 A CA 1.641 53.612 52.037 -0.110 0.000 0.620 308 A CB -0.550 18.380 19.000 -0.118 0.000 0.821 308 A HN 0.290 nan 8.150 nan 0.000 0.443 309 A N -1.318 121.322 122.820 -0.300 0.000 1.930 309 A HA 0.313 4.631 4.320 -0.004 0.000 0.215 309 A C 0.529 177.585 177.584 -0.880 0.000 1.176 309 A CA 0.644 52.282 52.037 -0.665 0.000 0.632 309 A CB -0.254 18.188 19.000 -0.930 0.000 0.819 309 A HN 0.469 nan 8.150 nan 0.000 0.445 310 F N -1.323 118.589 119.950 -0.063 0.000 2.550 310 F HA 0.363 4.888 4.527 -0.004 0.000 0.348 310 F C -2.112 173.661 175.800 -0.044 0.000 1.219 310 F CA -1.987 55.978 58.000 -0.058 0.000 1.203 310 F CB 1.221 40.176 39.000 -0.075 0.000 1.436 310 F HN 0.007 nan 8.300 nan 0.000 0.541 311 P HA -0.227 nan 4.420 nan 0.000 0.217 311 P C 1.031 178.361 177.300 0.050 0.000 1.148 311 P CA 1.637 64.759 63.100 0.037 0.000 0.834 311 P CB 0.253 31.955 31.700 0.003 0.000 0.783 312 E N -0.836 119.402 120.200 0.062 0.000 2.204 312 E HA -0.139 4.209 4.350 -0.004 0.000 0.195 312 E C 1.940 178.557 176.600 0.027 0.000 0.990 312 E CA 0.759 57.180 56.400 0.035 0.000 0.821 312 E CB -0.992 28.724 29.700 0.028 0.000 0.750 312 E HN 0.259 nan 8.360 nan 0.000 0.477 313 L N 0.638 121.894 121.223 0.054 0.000 2.012 313 L HA -0.195 4.142 4.340 -0.004 0.000 0.210 313 L C 1.092 178.008 176.870 0.077 0.000 1.073 313 L CA 1.079 55.945 54.840 0.043 0.000 0.748 313 L CB -0.617 41.480 42.059 0.063 0.000 0.891 313 L HN 0.364 nan 8.230 nan 0.000 0.431 314 N N -0.688 118.066 118.700 0.090 0.000 2.705 314 N HA -0.255 4.483 4.740 -0.004 0.000 0.255 314 N C -0.585 174.995 175.510 0.115 0.000 1.008 314 N CA -0.066 53.029 53.050 0.074 0.000 0.742 314 N CB -0.614 37.888 38.487 0.025 0.000 0.906 314 N HN 0.328 nan 8.380 nan 0.000 0.541 315 W N 1.859 123.145 121.300 -0.024 0.000 2.316 315 W HA 0.301 4.959 4.660 -0.004 0.000 0.311 315 W C -0.123 176.400 176.519 0.006 0.000 1.217 315 W CA -0.175 57.163 57.345 -0.012 0.000 1.199 315 W CB 0.697 30.148 29.460 -0.013 0.000 1.202 315 W HN 0.137 nan 8.180 nan 0.000 0.528 316 Q N 6.479 125.920 119.800 -0.599 0.000 2.235 316 Q HA 0.361 4.699 4.340 -0.004 0.000 0.256 316 Q C 0.153 175.498 176.000 -1.092 0.000 0.951 316 Q CA -1.056 54.412 55.803 -0.559 0.000 0.890 316 Q CB 1.926 30.461 28.738 -0.338 0.000 1.279 316 Q HN 0.738 nan 8.270 nan 0.000 0.444 317 I N -0.339 119.808 120.570 -0.706 0.000 2.696 317 I HA 0.299 4.466 4.170 -0.004 0.000 0.284 317 I C -1.853 174.061 176.117 -0.339 0.000 1.129 317 I CA -1.678 59.236 61.300 -0.643 0.000 1.410 317 I CB 0.076 37.943 38.000 -0.222 0.000 1.399 317 I HN 0.313 nan 8.210 nan 0.000 0.579 318 P HA 0.049 nan 4.420 nan 0.000 0.271 318 P C -0.404 176.983 177.300 0.144 0.000 1.233 318 P CA -0.110 63.017 63.100 0.045 0.000 0.789 318 P CB 0.696 32.488 31.700 0.153 0.000 0.951 319 Q N -0.281 119.543 119.800 0.040 0.000 2.311 319 Q HA 0.026 4.363 4.340 -0.004 0.000 0.203 319 Q C 0.797 176.741 176.000 -0.094 0.000 0.954 319 Q CA 0.835 56.644 55.803 0.009 0.000 0.885 319 Q CB -0.010 28.681 28.738 -0.079 0.000 0.963 319 Q HN 0.656 nan 8.270 nan 0.000 0.471 320 S N -1.475 114.129 115.700 -0.161 0.000 2.615 320 S HA 0.579 5.046 4.470 -0.004 0.000 0.269 320 S C -0.720 173.752 174.600 -0.214 0.000 1.161 320 S CA -0.525 57.376 58.200 -0.497 0.000 0.817 320 S CB 2.382 65.351 63.200 -0.385 0.000 1.131 320 S HN 0.069 nan 8.310 nan 0.000 0.467 321 T N 0.747 115.159 114.554 -0.237 0.000 0.541 321 T HA -0.106 4.241 4.350 -0.004 0.000 0.774 321 T C -0.610 174.339 174.700 0.415 0.000 0.992 321 T CA 0.464 62.540 62.100 -0.039 0.000 4.077 321 T CB -1.266 67.453 68.868 -0.248 0.000 2.303 321 T HN 1.803 nan 8.240 nan 0.000 0.398 322 Y N -0.124 120.392 120.300 0.361 0.000 2.658 322 Y HA 0.746 5.293 4.550 -0.004 0.000 0.276 322 Y C 0.228 176.280 175.900 0.254 0.000 1.167 322 Y CA -0.939 57.375 58.100 0.356 0.000 1.230 322 Y CB 0.221 38.876 38.460 0.325 0.000 1.144 322 Y HN 0.405 nan 8.280 nan 0.000 0.529 323 L N 2.062 123.374 121.223 0.148 0.000 2.317 323 L HA 0.820 5.157 4.340 -0.004 0.000 0.281 323 L C -0.163 176.865 176.870 0.263 0.000 1.024 323 L CA -1.397 53.539 54.840 0.160 0.000 0.810 323 L CB 1.860 43.909 42.059 -0.017 0.000 1.240 323 L HN 0.282 nan 8.230 nan 0.000 0.427 324 A N 3.503 126.510 122.820 0.311 0.000 2.256 324 A HA 0.248 4.565 4.320 -0.004 0.000 0.317 324 A C -0.977 176.878 177.584 0.452 0.000 1.318 324 A CA -0.424 51.866 52.037 0.422 0.000 0.894 324 A CB 0.313 19.439 19.000 0.210 0.000 1.165 324 A HN 0.894 nan 8.150 nan 0.000 0.525 325 W N 6.136 127.634 121.300 0.329 0.000 2.292 325 W HA 0.461 5.119 4.660 -0.004 0.000 0.352 325 W C -1.635 175.193 176.519 0.515 0.000 0.962 325 W CA -0.596 56.918 57.345 0.281 0.000 1.496 325 W CB 0.477 30.024 29.460 0.145 0.000 1.381 325 W HN 0.498 nan 8.180 nan 0.000 0.363 326 L N 5.248 126.519 121.223 0.080 0.000 2.281 326 L HA 0.089 4.427 4.340 -0.004 0.000 0.285 326 L C 0.430 177.064 176.870 -0.392 0.000 1.074 326 L CA -0.047 54.630 54.840 -0.271 0.000 0.817 326 L CB 0.549 42.261 42.059 -0.578 0.000 1.168 326 L HN 0.230 nan 8.230 nan 0.000 0.434 327 D N 4.060 124.229 120.400 -0.384 0.000 2.339 327 D HA 0.193 4.831 4.640 -0.004 0.000 0.241 327 D C 0.467 176.398 176.300 -0.615 0.000 1.183 327 D CA 0.018 53.453 54.000 -0.942 0.000 0.859 327 D CB 1.097 41.559 40.800 -0.563 0.000 1.067 327 D HN 0.398 nan 8.370 nan 0.000 0.484 328 L N 3.558 124.384 121.223 -0.663 0.000 2.640 328 L HA 0.223 4.561 4.340 -0.004 0.000 0.230 328 L C 2.227 178.884 176.870 -0.356 0.000 1.123 328 L CA -0.288 54.284 54.840 -0.446 0.000 0.900 328 L CB 0.105 41.922 42.059 -0.403 0.000 1.146 328 L HN 0.263 nan 8.230 nan 0.000 0.484 329 R N 1.058 121.324 120.500 -0.390 0.000 2.153 329 R HA -0.199 4.138 4.340 -0.004 0.000 0.252 329 R C -0.542 175.654 176.300 -0.173 0.000 1.158 329 R CA 1.684 57.638 56.100 -0.244 0.000 0.975 329 R CB -1.436 28.731 30.300 -0.220 0.000 0.871 329 R HN 0.309 nan 8.270 nan 0.000 0.450 330 P HA -0.116 nan 4.420 nan 0.000 0.228 330 P C 0.610 177.846 177.300 -0.106 0.000 1.151 330 P CA 1.110 64.141 63.100 -0.116 0.000 0.770 330 P CB 0.081 31.721 31.700 -0.101 0.000 0.786 331 L N -1.920 119.213 121.223 -0.150 0.000 2.567 331 L HA 0.137 4.475 4.340 -0.004 0.000 0.225 331 L C 0.257 177.063 176.870 -0.107 0.000 1.119 331 L CA 0.054 54.810 54.840 -0.141 0.000 0.871 331 L CB -0.658 41.256 42.059 -0.242 0.000 1.036 331 L HN 0.016 nan 8.230 nan 0.000 0.459 332 N N 1.076 119.716 118.700 -0.099 0.000 2.721 332 N HA -0.231 4.507 4.740 -0.004 0.000 0.249 332 N C 0.032 175.501 175.510 -0.069 0.000 1.072 332 N CA 0.876 53.883 53.050 -0.071 0.000 0.710 332 N CB -1.293 37.165 38.487 -0.048 0.000 0.993 332 N HN 0.438 nan 8.380 nan 0.000 0.547 333 I N -0.049 120.464 120.570 -0.094 0.000 2.970 333 I HA 0.140 4.307 4.170 -0.004 0.000 0.310 333 I C 0.362 176.444 176.117 -0.058 0.000 1.010 333 I CA -0.359 60.890 61.300 -0.085 0.000 1.228 333 I CB 1.147 39.069 38.000 -0.130 0.000 1.433 333 I HN -0.051 nan 8.210 nan 0.000 0.573 334 D N 3.835 124.213 120.400 -0.037 0.000 2.280 334 D HA 0.076 4.713 4.640 -0.004 0.000 0.236 334 D C 0.257 176.564 176.300 0.011 0.000 1.082 334 D CA -0.346 53.648 54.000 -0.011 0.000 0.834 334 D CB 1.476 42.273 40.800 -0.006 0.000 1.100 334 D HN 0.448 nan 8.370 nan 0.000 0.486 335 D N 2.940 123.371 120.400 0.051 0.000 2.133 335 D HA -0.191 4.446 4.640 -0.004 0.000 0.192 335 D C 1.400 177.802 176.300 0.171 0.000 1.001 335 D CA 1.128 55.206 54.000 0.131 0.000 0.844 335 D CB 0.175 41.148 40.800 0.287 0.000 0.944 335 D HN 0.495 nan 8.370 nan 0.000 0.447 336 N N 0.240 119.020 118.700 0.134 0.000 2.171 336 N HA -0.044 4.694 4.740 -0.004 0.000 0.184 336 N C 1.798 177.347 175.510 0.065 0.000 1.021 336 N CA 1.022 54.141 53.050 0.114 0.000 0.854 336 N CB -0.098 38.413 38.487 0.039 0.000 0.994 336 N HN 0.118 nan 8.380 nan 0.000 0.426 337 A N 2.563 125.404 122.820 0.035 0.000 1.877 337 A HA -0.100 4.217 4.320 -0.004 0.000 0.216 337 A C 2.214 179.807 177.584 0.014 0.000 1.186 337 A CA 0.867 52.915 52.037 0.018 0.000 0.620 337 A CB -0.845 18.157 19.000 0.004 0.000 0.822 337 A HN 0.254 nan 8.150 nan 0.000 0.443 338 L N -0.758 120.469 121.223 0.007 0.000 2.012 338 L HA -0.235 4.103 4.340 -0.004 0.000 0.210 338 L C 2.516 179.387 176.870 0.002 0.000 1.073 338 L CA 2.874 57.706 54.840 -0.013 0.000 0.748 338 L CB -0.909 41.126 42.059 -0.041 0.000 0.891 338 L HN 0.477 nan 8.230 nan 0.000 0.431 339 Q N 0.456 120.275 119.800 0.031 0.000 2.084 339 Q HA -0.256 4.081 4.340 -0.004 0.000 0.202 339 Q C 2.262 178.286 176.000 0.040 0.000 0.978 339 Q CA 2.118 57.946 55.803 0.042 0.000 0.844 339 Q CB -0.198 28.598 28.738 0.097 0.000 0.898 339 Q HN 0.438 nan 8.270 nan 0.000 0.426 340 K N -1.031 119.393 120.400 0.040 0.000 2.057 340 K HA -0.107 4.211 4.320 -0.004 0.000 0.207 340 K C 1.850 178.464 176.600 0.023 0.000 1.049 340 K CA 1.206 57.512 56.287 0.033 0.000 0.931 340 K CB -0.238 32.279 32.500 0.028 0.000 0.714 340 K HN 0.239 nan 8.250 nan 0.000 0.440 341 A N 1.125 123.954 122.820 0.016 0.000 1.930 341 A HA -0.104 4.213 4.320 -0.004 0.000 0.217 341 A C 2.085 179.676 177.584 0.013 0.000 1.175 341 A CA 1.129 53.173 52.037 0.011 0.000 0.627 341 A CB -0.533 18.470 19.000 0.004 0.000 0.815 341 A HN 0.291 nan 8.150 nan 0.000 0.443 342 L N -0.334 120.895 121.223 0.010 0.000 2.017 342 L HA -0.189 4.148 4.340 -0.004 0.000 0.208 342 L C 2.463 179.351 176.870 0.030 0.000 1.073 342 L CA 0.901 55.749 54.840 0.013 0.000 0.745 342 L CB -0.500 41.562 42.059 0.004 0.000 0.894 342 L HN 0.321 nan 8.230 nan 0.000 0.432 343 I N 0.081 120.670 120.570 0.033 0.000 2.110 343 I HA -0.237 3.930 4.170 -0.004 0.000 0.236 343 I C 2.492 178.628 176.117 0.033 0.000 1.068 343 I CA 1.700 63.022 61.300 0.038 0.000 1.333 343 I CB -1.182 36.842 38.000 0.039 0.000 1.054 343 I HN 0.319 nan 8.210 nan 0.000 0.402 344 E N 0.110 120.327 120.200 0.028 0.000 2.072 344 E HA -0.228 4.120 4.350 -0.004 0.000 0.190 344 E C 2.172 178.786 176.600 0.023 0.000 0.982 344 E CA 0.918 57.332 56.400 0.024 0.000 0.803 344 E CB -0.101 29.611 29.700 0.021 0.000 0.755 344 E HN 0.501 nan 8.360 nan 0.000 0.453 345 Q N 0.222 120.035 119.800 0.021 0.000 2.089 345 Q HA -0.102 4.235 4.340 -0.004 0.000 0.195 345 Q C 1.663 177.677 176.000 0.024 0.000 0.963 345 Q CA 0.805 56.620 55.803 0.020 0.000 0.834 345 Q CB 0.459 29.207 28.738 0.016 0.000 0.906 345 Q HN 0.084 nan 8.270 nan 0.000 0.452 346 E N 0.371 120.586 120.200 0.026 0.000 2.400 346 E HA 0.013 4.360 4.350 -0.004 0.000 0.195 346 E C -0.221 176.406 176.600 0.046 0.000 1.012 346 E CA 0.172 56.592 56.400 0.032 0.000 0.875 346 E CB 0.492 30.207 29.700 0.025 0.000 0.859 346 E HN 0.242 nan 8.360 nan 0.000 0.498 347 K N 0.446 120.874 120.400 0.046 0.000 3.096 347 K HA -0.136 4.181 4.320 -0.004 0.000 0.266 347 K C -0.619 176.030 176.600 0.082 0.000 1.043 347 K CA 0.320 56.640 56.287 0.055 0.000 0.758 347 K CB -1.983 30.546 32.500 0.047 0.000 1.260 347 K HN -0.030 nan 8.250 nan 0.000 0.481 348 V N 0.124 120.093 119.914 0.092 0.000 2.680 348 V HA 0.654 4.771 4.120 -0.004 0.000 0.309 348 V C -0.056 176.124 176.094 0.142 0.000 1.052 348 V CA -0.702 61.691 62.300 0.153 0.000 0.908 348 V CB 2.018 33.913 31.823 0.120 0.000 1.001 348 V HN 0.355 nan 8.190 nan 0.000 0.431 349 A N 6.049 128.998 122.820 0.214 0.000 2.267 349 A HA 0.863 5.180 4.320 -0.004 0.000 0.315 349 A C -0.774 176.942 177.584 0.219 0.000 1.297 349 A CA -0.323 51.812 52.037 0.164 0.000 0.865 349 A CB 0.196 19.268 19.000 0.121 0.000 1.165 349 A HN 0.736 nan 8.150 nan 0.000 0.513 350 I N 2.917 123.560 120.570 0.122 0.000 2.447 350 I HA 0.219 4.387 4.170 -0.004 0.000 0.287 350 I C -0.102 176.051 176.117 0.061 0.000 1.023 350 I CA -0.817 60.541 61.300 0.097 0.000 1.083 350 I CB 2.039 40.036 38.000 -0.006 0.000 1.245 350 I HN 0.732 nan 8.210 nan 0.000 0.434 351 M N 10.323 129.981 119.600 0.098 0.000 2.408 351 M HA 0.093 4.570 4.480 -0.004 0.000 0.363 351 M C -2.290 174.031 176.300 0.034 0.000 1.636 351 M CA -1.042 54.308 55.300 0.084 0.000 1.029 351 M CB -0.152 32.547 32.600 0.165 0.000 2.068 351 M HN 0.180 nan 8.290 nan 0.000 0.466 352 P HA 0.161 nan 4.420 nan 0.000 0.282 352 P C 0.528 177.689 177.300 -0.231 0.000 1.262 352 P CA -0.011 62.895 63.100 -0.324 0.000 0.773 352 P CB 0.832 32.073 31.700 -0.765 0.000 0.879 353 G N 3.643 112.424 108.800 -0.032 0.000 2.499 353 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.221 353 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.221 353 G C 0.964 176.062 174.900 0.329 0.000 1.109 353 G CA 0.518 45.758 45.100 0.234 0.000 0.749 353 G HN 0.616 nan 8.290 nan 0.000 0.568 354 Y N 1.241 121.696 120.300 0.258 0.000 2.680 354 Y HA 0.041 4.589 4.550 -0.004 0.000 0.303 354 Y C 2.413 178.430 175.900 0.195 0.000 1.166 354 Y CA 0.726 58.950 58.100 0.207 0.000 1.344 354 Y CB -1.497 37.037 38.460 0.123 0.000 1.002 354 Y HN 0.145 nan 8.280 nan 0.000 0.537 355 T N -3.684 111.048 114.554 0.297 0.000 3.007 355 T HA -0.165 4.182 4.350 -0.004 0.000 0.270 355 T C 0.620 175.356 174.700 0.059 0.000 1.107 355 T CA 0.868 63.063 62.100 0.159 0.000 1.118 355 T CB -0.831 68.028 68.868 -0.016 0.000 0.889 355 T HN 0.446 nan 8.240 nan 0.000 0.506 356 Y N 2.237 122.591 120.300 0.089 0.000 2.583 356 Y HA 0.516 5.064 4.550 -0.004 0.000 0.294 356 Y C 1.736 177.669 175.900 0.055 0.000 1.170 356 Y CA -0.598 57.526 58.100 0.041 0.000 1.265 356 Y CB -0.436 38.065 38.460 0.067 0.000 1.119 356 Y HN 0.555 nan 8.280 nan 0.000 0.522 357 G N 0.589 109.504 108.800 0.193 0.000 2.642 357 G HA2 -0.391 3.567 3.960 -0.004 0.000 0.231 357 G HA3 -0.391 3.567 3.960 -0.004 0.000 0.231 357 G C 0.770 175.788 174.900 0.197 0.000 1.338 357 G CA 0.258 45.444 45.100 0.143 0.000 0.883 357 G HN 0.296 nan 8.290 nan 0.000 0.570 358 E N -0.017 120.278 120.200 0.158 0.000 2.058 358 E HA -0.110 4.237 4.350 -0.004 0.000 0.194 358 E C 2.234 178.955 176.600 0.203 0.000 0.997 358 E CA 2.528 59.027 56.400 0.165 0.000 0.801 358 E CB -0.482 29.296 29.700 0.131 0.000 0.746 358 E HN 0.603 nan 8.360 nan 0.000 0.450 359 E N -0.641 119.678 120.200 0.199 0.000 2.208 359 E HA -0.174 4.174 4.350 -0.004 0.000 0.202 359 E C 1.686 178.391 176.600 0.175 0.000 1.014 359 E CA 1.552 58.070 56.400 0.197 0.000 0.819 359 E CB -0.597 29.206 29.700 0.171 0.000 0.735 359 E HN 0.434 nan 8.360 nan 0.000 0.469 360 G N -0.486 108.453 108.800 0.232 0.000 3.189 360 G HA2 -0.033 3.925 3.960 -0.004 0.000 0.225 360 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.225 360 G C 0.346 175.450 174.900 0.340 0.000 1.159 360 G CA -0.548 44.691 45.100 0.232 0.000 0.763 360 G HN -0.039 nan 8.290 nan 0.000 0.549 361 R N 0.802 121.505 120.500 0.339 0.000 2.421 361 R HA 0.421 4.759 4.340 -0.004 0.000 0.305 361 R C 1.308 177.773 176.300 0.274 0.000 1.039 361 R CA 0.895 57.172 56.100 0.296 0.000 1.003 361 R CB -0.010 30.421 30.300 0.217 0.000 0.959 361 R HN 0.383 nan 8.270 nan 0.000 0.427 362 G N 2.550 111.437 108.800 0.145 0.000 2.159 362 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.227 362 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.227 362 G C -0.436 174.264 174.900 -0.334 0.000 0.986 362 G CA -0.083 44.968 45.100 -0.082 0.000 0.651 362 G HN 0.455 nan 8.290 nan 0.000 0.523 363 F N -0.417 119.347 119.950 -0.310 0.000 2.598 363 F HA 0.802 5.326 4.527 -0.004 0.000 0.327 363 F C 0.446 175.971 175.800 -0.458 0.000 1.057 363 F CA -0.722 56.922 58.000 -0.594 0.000 0.957 363 F CB 2.296 40.493 39.000 -1.338 0.000 1.278 363 F HN 0.430 nan 8.300 nan 0.000 0.484 364 V N -0.368 119.403 119.914 -0.239 0.000 2.888 364 V HA 0.650 4.768 4.120 -0.004 0.000 0.309 364 V C -1.084 175.037 176.094 0.046 0.000 1.114 364 V CA -1.007 61.239 62.300 -0.091 0.000 0.940 364 V CB 1.901 33.647 31.823 -0.128 0.000 1.021 364 V HN 0.836 nan 8.190 nan 0.000 0.426 365 R N 3.047 123.681 120.500 0.223 0.000 2.387 365 R HA 0.680 5.018 4.340 -0.004 0.000 0.314 365 R C -1.785 174.636 176.300 0.201 0.000 0.958 365 R CA -0.682 55.623 56.100 0.342 0.000 0.846 365 R CB 1.718 32.291 30.300 0.454 0.000 1.147 365 R HN 0.972 nan 8.270 nan 0.000 0.447 366 L N 4.984 126.307 121.223 0.166 0.000 2.319 366 L HA 0.348 4.685 4.340 -0.004 0.000 0.281 366 L C -0.634 176.374 176.870 0.229 0.000 1.005 366 L CA -0.702 54.218 54.840 0.133 0.000 0.828 366 L CB 1.479 43.522 42.059 -0.026 0.000 1.227 366 L HN 0.577 nan 8.230 nan 0.000 0.415 367 N N 3.870 122.759 118.700 0.314 0.000 2.405 367 N HA 0.145 4.883 4.740 -0.004 0.000 0.260 367 N C 0.350 176.078 175.510 0.365 0.000 1.152 367 N CA 0.300 53.563 53.050 0.355 0.000 0.948 367 N CB 1.877 40.559 38.487 0.323 0.000 1.111 367 N HN 0.765 nan 8.380 nan 0.000 0.485 368 A N 2.595 125.633 122.820 0.363 0.000 2.307 368 A HA 0.230 4.547 4.320 -0.004 0.000 0.218 368 A C 1.157 178.891 177.584 0.249 0.000 1.228 368 A CA 0.026 52.237 52.037 0.290 0.000 0.857 368 A CB -0.190 18.963 19.000 0.256 0.000 0.897 368 A HN 0.597 nan 8.150 nan 0.000 0.495 369 G N 0.730 109.643 108.800 0.189 0.000 3.101 369 G HA2 0.415 4.373 3.960 -0.004 0.000 0.272 369 G HA3 0.415 4.373 3.960 -0.004 0.000 0.272 369 G C 0.072 174.792 174.900 -0.300 0.000 0.801 369 G CA 0.511 45.567 45.100 -0.073 0.000 1.978 369 G HN 1.011 nan 8.290 nan 0.000 0.591 370 C N -0.846 118.363 119.300 -0.151 0.000 3.295 370 C HA 0.730 5.187 4.460 -0.004 0.000 0.341 370 C C -3.098 171.993 174.990 0.169 0.000 1.418 370 C CA -1.978 56.794 59.018 -0.409 0.000 1.240 370 C CB 1.499 29.132 27.740 -0.179 0.000 1.562 370 C HN 0.317 nan 8.230 nan 0.000 0.457 371 P HA 0.287 nan 4.420 nan 0.000 0.269 371 P C 0.613 178.086 177.300 0.289 0.000 1.209 371 P CA 0.069 63.416 63.100 0.412 0.000 0.776 371 P CB 0.499 32.343 31.700 0.240 0.000 0.876 372 R N 2.277 122.951 120.500 0.290 0.000 2.120 372 R HA -0.148 4.190 4.340 -0.004 0.000 0.234 372 R C 1.948 178.244 176.300 -0.006 0.000 1.123 372 R CA 2.194 58.308 56.100 0.025 0.000 0.975 372 R CB -0.603 29.616 30.300 -0.136 0.000 0.866 372 R HN 0.588 nan 8.270 nan 0.000 0.446 373 S N 0.380 116.115 115.700 0.058 0.000 2.400 373 S HA -0.226 4.241 4.470 -0.004 0.000 0.232 373 S C 1.915 176.557 174.600 0.070 0.000 1.025 373 S CA 1.487 59.715 58.200 0.045 0.000 0.993 373 S CB -0.285 62.952 63.200 0.061 0.000 0.808 373 S HN 0.437 nan 8.310 nan 0.000 0.478 374 K N 0.481 120.939 120.400 0.097 0.000 2.044 374 K HA 0.044 4.362 4.320 -0.004 0.000 0.204 374 K C 2.199 178.976 176.600 0.295 0.000 1.049 374 K CA 0.993 57.363 56.287 0.138 0.000 0.945 374 K CB -0.322 32.204 32.500 0.044 0.000 0.724 374 K HN 0.333 nan 8.250 nan 0.000 0.440 375 L N 2.460 123.829 121.223 0.244 0.000 2.042 375 L HA -0.179 4.158 4.340 -0.004 0.000 0.210 375 L C 1.796 178.739 176.870 0.122 0.000 1.076 375 L CA 1.826 56.809 54.840 0.240 0.000 0.749 375 L CB -0.475 41.645 42.059 0.101 0.000 0.893 375 L HN 0.246 nan 8.230 nan 0.000 0.432 376 E N -0.655 119.567 120.200 0.037 0.000 2.114 376 E HA -0.263 4.085 4.350 -0.004 0.000 0.199 376 E C 1.974 178.643 176.600 0.115 0.000 1.008 376 E CA 1.544 57.990 56.400 0.077 0.000 0.810 376 E CB -0.106 29.606 29.700 0.020 0.000 0.739 376 E HN 0.441 nan 8.360 nan 0.000 0.456 377 K N -0.168 120.309 120.400 0.128 0.000 2.155 377 K HA -0.047 4.270 4.320 -0.004 0.000 0.203 377 K C 2.182 178.821 176.600 0.066 0.000 1.052 377 K CA 1.082 57.443 56.287 0.124 0.000 0.948 377 K CB -0.569 32.034 32.500 0.171 0.000 0.728 377 K HN 0.208 nan 8.250 nan 0.000 0.448 378 G N 1.828 110.616 108.800 -0.020 0.000 2.404 378 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.215 378 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.215 378 G C 1.765 176.457 174.900 -0.347 0.000 1.174 378 G CA 1.275 46.030 45.100 -0.575 0.000 0.780 378 G HN 0.203 nan 8.290 nan 0.000 0.537 379 V N -0.302 119.514 119.914 -0.162 0.000 2.270 379 V HA 0.060 4.178 4.120 -0.004 0.000 0.245 379 V C 3.068 179.137 176.094 -0.041 0.000 1.043 379 V CA 1.838 64.088 62.300 -0.083 0.000 1.014 379 V CB -1.414 30.435 31.823 0.043 0.000 0.645 379 V HN 0.388 nan 8.190 nan 0.000 0.447 380 A N 1.540 124.367 122.820 0.012 0.000 1.958 380 A HA -0.099 4.219 4.320 -0.004 0.000 0.221 380 A C 2.385 179.970 177.584 0.001 0.000 1.178 380 A CA 2.498 54.546 52.037 0.018 0.000 0.642 380 A CB -1.598 17.427 19.000 0.042 0.000 0.816 380 A HN 0.756 nan 8.150 nan 0.000 0.453 381 G N -0.613 108.174 108.800 -0.021 0.000 2.421 381 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.216 381 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.216 381 G C 1.589 176.465 174.900 -0.039 0.000 1.171 381 G CA 0.893 45.979 45.100 -0.023 0.000 0.775 381 G HN 0.432 nan 8.290 nan 0.000 0.543 382 L N 0.187 121.361 121.223 -0.083 0.000 2.012 382 L HA -0.049 4.289 4.340 -0.004 0.000 0.210 382 L C 2.926 179.778 176.870 -0.030 0.000 1.073 382 L CA 1.153 55.937 54.840 -0.094 0.000 0.748 382 L CB -0.245 41.723 42.059 -0.152 0.000 0.891 382 L HN 0.238 nan 8.230 nan 0.000 0.431 383 I N -0.172 120.420 120.570 0.038 0.000 2.163 383 I HA -0.376 3.792 4.170 -0.004 0.000 0.243 383 I C 2.070 178.272 176.117 0.142 0.000 1.085 383 I CA 1.904 63.314 61.300 0.183 0.000 1.347 383 I CB -0.579 37.499 38.000 0.130 0.000 1.044 383 I HN 0.422 nan 8.210 nan 0.000 0.408 384 N N 0.809 119.544 118.700 0.059 0.000 2.084 384 N HA -0.177 4.560 4.740 -0.004 0.000 0.190 384 N C 2.025 177.558 175.510 0.037 0.000 1.030 384 N CA 1.231 54.307 53.050 0.043 0.000 0.849 384 N CB -0.214 38.287 38.487 0.023 0.000 1.012 384 N HN 0.338 nan 8.380 nan 0.000 0.423 385 A N 1.565 124.394 122.820 0.014 0.000 1.883 385 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 385 A C 2.155 179.729 177.584 -0.016 0.000 1.186 385 A CA 1.146 53.180 52.037 -0.006 0.000 0.624 385 A CB -0.747 18.237 19.000 -0.026 0.000 0.822 385 A HN 0.207 nan 8.150 nan 0.000 0.444 386 I N -1.062 119.487 120.570 -0.034 0.000 2.163 386 I HA -0.295 3.873 4.170 -0.004 0.000 0.243 386 I C 2.816 178.938 176.117 0.008 0.000 1.085 386 I CA 1.632 62.875 61.300 -0.095 0.000 1.347 386 I CB -0.367 37.448 38.000 -0.308 0.000 1.044 386 I HN 0.300 nan 8.210 nan 0.000 0.408 387 R N 0.676 121.245 120.500 0.116 0.000 2.092 387 R HA -0.076 4.261 4.340 -0.004 0.000 0.231 387 R C 2.428 178.759 176.300 0.050 0.000 1.119 387 R CA 1.301 57.472 56.100 0.118 0.000 0.970 387 R CB -0.436 29.934 30.300 0.115 0.000 0.864 387 R HN 0.348 nan 8.270 nan 0.000 0.440 388 A N 0.729 123.569 122.820 0.032 0.000 2.076 388 A HA -0.110 4.208 4.320 -0.004 0.000 0.220 388 A C 1.903 179.492 177.584 0.008 0.000 1.160 388 A CA 1.713 53.760 52.037 0.017 0.000 0.653 388 A CB -0.169 18.839 19.000 0.012 0.000 0.801 388 A HN 0.289 nan 8.150 nan 0.000 0.455 389 V N -4.910 115.005 119.914 0.001 0.000 3.330 389 V HA 0.349 4.467 4.120 -0.004 0.000 0.309 389 V C 0.489 176.575 176.094 -0.013 0.000 1.481 389 V CA -0.790 61.505 62.300 -0.008 0.000 1.068 389 V CB -0.491 31.322 31.823 -0.017 0.000 0.935 389 V HN 0.245 nan 8.190 nan 0.000 0.453 390 R N 0.000 120.499 120.500 -0.002 0.000 2.786 390 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 390 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 390 R CB 0.000 30.318 30.300 0.030 0.000 0.687 390 R HN 0.000 nan 8.270 nan 0.000 0.535