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 2awa_1_C DATA FIRST_RESID 2 DATA SEQUENCE IHFSINKNLF LQALNTTKRA ISSKNAIPIL STVKIDVTNE GITLIGSNGQ DATA SEQUENCE ISIENFISQK NEDAGLLITS LGSILLEASF FINVVSSLPD VTLDFKEIEQ DATA SEQUENCE NQIVLTSGKS EITLKGKDSE QYPRIQEISA STPLILETKL LKKIINETAF DATA SEQUENCE AASTQESRPI LTGVHFVLSQ HKELKTVATD SHRLSQKKLT LEKNSDDFDV DATA SEQUENCE VIPSRSLREF SAVFTDDIET VEIFFANNQI LFRSENISFY TRLLEGNYPD DATA SEQUENCE TDRLIPTDFN TTITFNVVNL RQSXERARLL SSATQNGTVK LEIKDGVVSA DATA SEQUENCE HVHSPEVGKV NEEIDTDQVT GEDLTISFNP TYLIDSLKAL NSEKVTISFI DATA SEQUENCE SAVRPFTLVP ADTDEDFXQL ITPVRT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.303 176.117 0.311 0.000 1.063 2 I CA 0.000 61.461 61.300 0.267 0.000 1.566 2 I CB 0.000 38.229 38.000 0.382 0.000 1.214 3 H N 6.348 125.538 119.070 0.200 0.000 3.224 3 H HA 0.633 5.189 4.556 -0.001 0.000 0.331 3 H C -1.852 173.585 175.328 0.181 0.000 1.002 3 H CA -0.622 55.506 56.048 0.134 0.000 1.473 3 H CB 1.291 31.092 29.762 0.066 0.000 1.830 3 H HN 0.472 nan 8.280 nan 0.000 0.485 4 F N 2.270 122.382 119.950 0.271 0.000 2.626 4 F HA 0.680 5.206 4.527 -0.001 0.000 0.311 4 F C -1.353 174.489 175.800 0.070 0.000 1.088 4 F CA -0.995 57.026 58.000 0.035 0.000 0.949 4 F CB 1.609 40.551 39.000 -0.096 0.000 1.322 4 F HN 0.297 nan 8.300 nan 0.000 0.461 5 S N 2.723 118.469 115.700 0.077 0.000 2.536 5 S HA 0.878 5.347 4.470 -0.001 0.000 0.298 5 S C -1.216 173.421 174.600 0.060 0.000 1.083 5 S CA -0.623 57.569 58.200 -0.013 0.000 0.995 5 S CB 1.895 65.086 63.200 -0.015 0.000 1.058 5 S HN 1.115 nan 8.310 nan 0.000 0.488 6 I N 1.500 122.064 120.570 -0.009 0.000 3.004 6 I HA 0.401 4.570 4.170 -0.001 0.000 0.305 6 I C -1.100 175.007 176.117 -0.018 0.000 1.312 6 I CA -0.803 60.489 61.300 -0.014 0.000 0.992 6 I CB 2.104 40.059 38.000 -0.076 0.000 1.282 6 I HN 0.905 nan 8.210 nan 0.000 0.449 7 N N 5.239 123.942 118.700 0.006 0.000 2.468 7 N HA -0.015 4.724 4.740 -0.001 0.000 0.265 7 N C 0.503 176.056 175.510 0.072 0.000 1.199 7 N CA 0.476 53.542 53.050 0.027 0.000 0.928 7 N CB 1.297 39.798 38.487 0.022 0.000 1.059 7 N HN 0.719 nan 8.380 nan 0.000 0.467 8 K N 3.924 124.367 120.400 0.071 0.000 2.057 8 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 8 K C 0.996 177.673 176.600 0.127 0.000 1.049 8 K CA 1.292 57.652 56.287 0.122 0.000 0.931 8 K CB 0.093 32.634 32.500 0.069 0.000 0.714 8 K HN 0.511 nan 8.250 nan 0.000 0.440 9 N N 0.778 119.519 118.700 0.067 0.000 2.084 9 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 9 N C 1.801 177.338 175.510 0.045 0.000 1.030 9 N CA 1.065 54.138 53.050 0.038 0.000 0.849 9 N CB -0.853 37.643 38.487 0.015 0.000 1.012 9 N HN 0.032 nan 8.380 nan 0.000 0.423 10 L N 0.063 121.322 121.223 0.060 0.000 2.012 10 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 10 L C 2.164 179.094 176.870 0.100 0.000 1.073 10 L CA 1.364 56.236 54.840 0.054 0.000 0.748 10 L CB -1.385 40.699 42.059 0.042 0.000 0.891 10 L HN 0.252 nan 8.230 nan 0.000 0.431 11 F N 0.016 119.950 119.950 -0.025 0.000 2.069 11 F HA -0.201 4.326 4.527 0.001 0.000 0.298 11 F C 2.117 177.893 175.800 -0.041 0.000 1.113 11 F CA 2.333 60.324 58.000 -0.015 0.000 1.214 11 F CB -0.766 38.260 39.000 0.044 0.000 0.978 11 F HN 0.186 nan 8.300 nan 0.000 0.474 12 L N 0.657 121.849 121.223 -0.051 0.000 2.079 12 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 12 L C 2.561 179.338 176.870 -0.156 0.000 1.081 12 L CA 2.229 56.958 54.840 -0.185 0.000 0.752 12 L CB -1.205 40.794 42.059 -0.100 0.000 0.896 12 L HN 0.458 nan 8.230 nan 0.000 0.433 13 Q N -0.881 118.867 119.800 -0.086 0.000 2.050 13 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 13 Q C 2.096 178.035 176.000 -0.101 0.000 0.980 13 Q CA 1.981 57.736 55.803 -0.080 0.000 0.840 13 Q CB -0.225 28.483 28.738 -0.050 0.000 0.898 13 Q HN 0.601 nan 8.270 nan 0.000 0.424 14 A N 0.704 123.463 122.820 -0.101 0.000 1.930 14 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 14 A C 2.074 179.566 177.584 -0.153 0.000 1.175 14 A CA 1.108 53.081 52.037 -0.108 0.000 0.627 14 A CB -0.637 18.320 19.000 -0.072 0.000 0.815 14 A HN 0.453 nan 8.150 nan 0.000 0.443 15 L N -0.103 120.967 121.223 -0.254 0.000 2.083 15 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 15 L C 2.146 178.922 176.870 -0.156 0.000 1.083 15 L CA 1.152 55.838 54.840 -0.257 0.000 0.752 15 L CB -0.534 41.259 42.059 -0.443 0.000 0.899 15 L HN 0.360 nan 8.230 nan 0.000 0.433 16 N N -0.901 117.711 118.700 -0.146 0.000 2.396 16 N HA -0.108 4.631 4.740 -0.001 0.000 0.180 16 N C 1.775 177.236 175.510 -0.081 0.000 1.028 16 N CA 1.464 54.454 53.050 -0.101 0.000 0.893 16 N CB -0.153 38.276 38.487 -0.095 0.000 0.967 16 N HN 0.319 nan 8.380 nan 0.000 0.440 17 T N 0.030 114.528 114.554 -0.093 0.000 2.812 17 T HA -0.045 4.305 4.350 -0.001 0.000 0.264 17 T C 1.885 176.550 174.700 -0.059 0.000 1.042 17 T CA 1.336 63.379 62.100 -0.095 0.000 1.140 17 T CB -0.360 68.434 68.868 -0.123 0.000 0.870 17 T HN 0.262 nan 8.240 nan 0.000 0.445 18 T N 1.849 116.375 114.554 -0.048 0.000 2.821 18 T HA -0.017 4.332 4.350 -0.001 0.000 0.267 18 T C 1.917 176.625 174.700 0.012 0.000 1.046 18 T CA 0.755 62.849 62.100 -0.009 0.000 1.139 18 T CB -0.105 68.755 68.868 -0.013 0.000 0.871 18 T HN 0.239 nan 8.240 nan 0.000 0.454 19 K N 0.788 121.186 120.400 -0.003 0.000 2.211 19 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 19 K C 2.415 179.033 176.600 0.030 0.000 1.047 19 K CA 0.810 57.108 56.287 0.017 0.000 0.935 19 K CB -0.070 32.431 32.500 0.001 0.000 0.728 19 K HN 0.023 nan 8.250 nan 0.000 0.452 20 R N 0.046 120.560 120.500 0.022 0.000 2.154 20 R HA -0.119 4.220 4.340 -0.001 0.000 0.248 20 R C 1.574 177.919 176.300 0.076 0.000 1.155 20 R CA 1.598 57.724 56.100 0.043 0.000 0.979 20 R CB -0.315 30.005 30.300 0.034 0.000 0.869 20 R HN 0.209 nan 8.270 nan 0.000 0.452 21 A N -0.899 121.966 122.820 0.075 0.000 2.423 21 A HA 0.307 4.627 4.320 -0.001 0.000 0.246 21 A C 0.137 177.762 177.584 0.068 0.000 1.278 21 A CA -0.223 51.857 52.037 0.071 0.000 0.903 21 A CB 0.175 19.210 19.000 0.058 0.000 0.997 21 A HN 0.113 nan 8.150 nan 0.000 0.510 22 I N 1.339 121.950 120.570 0.069 0.000 2.406 22 I HA 0.306 4.476 4.170 -0.001 0.000 0.290 22 I C -0.253 175.903 176.117 0.064 0.000 0.999 22 I CA -0.486 60.860 61.300 0.076 0.000 1.124 22 I CB 2.293 40.345 38.000 0.086 0.000 1.289 22 I HN 0.209 nan 8.210 nan 0.000 0.441 23 S N 2.815 118.551 115.700 0.059 0.000 2.532 23 S HA 0.613 5.083 4.470 -0.001 0.000 0.301 23 S C 0.720 175.351 174.600 0.052 0.000 1.083 23 S CA -0.241 57.991 58.200 0.052 0.000 1.025 23 S CB 1.804 65.031 63.200 0.045 0.000 1.056 23 S HN 0.775 nan 8.310 nan 0.000 0.494 24 S N 1.568 117.299 115.700 0.050 0.000 2.371 24 S HA 0.087 4.556 4.470 -0.001 0.000 0.224 24 S C 0.881 175.504 174.600 0.037 0.000 1.029 24 S CA 0.800 59.029 58.200 0.049 0.000 0.978 24 S CB -0.454 62.776 63.200 0.049 0.000 0.833 24 S HN 0.692 nan 8.310 nan 0.000 0.466 25 K N 2.322 122.742 120.400 0.033 0.000 2.316 25 K HA 0.304 4.624 4.320 -0.001 0.000 0.289 25 K C -1.079 175.536 176.600 0.024 0.000 1.070 25 K CA -0.255 56.047 56.287 0.026 0.000 0.928 25 K CB 0.364 32.879 32.500 0.024 0.000 1.039 25 K HN 0.235 nan 8.250 nan 0.000 0.480 26 N N 1.183 119.894 118.700 0.018 0.000 2.493 26 N HA 0.154 4.893 4.740 -0.001 0.000 0.279 26 N C -0.112 175.400 175.510 0.003 0.000 1.082 26 N CA -0.214 52.843 53.050 0.012 0.000 0.963 26 N CB 1.890 40.386 38.487 0.015 0.000 1.627 26 N HN 0.494 nan 8.380 nan 0.000 0.499 27 A N 2.088 124.908 122.820 -0.001 0.000 1.972 27 A HA 0.039 4.358 4.320 -0.001 0.000 0.219 27 A C 0.896 178.471 177.584 -0.015 0.000 1.169 27 A CA 1.076 53.109 52.037 -0.006 0.000 0.635 27 A CB -0.097 18.900 19.000 -0.006 0.000 0.810 27 A HN 0.458 nan 8.150 nan 0.000 0.446 28 I N 1.431 121.986 120.570 -0.025 0.000 2.282 28 I HA 0.187 4.357 4.170 -0.001 0.000 0.290 28 I C -1.421 174.675 176.117 -0.035 0.000 1.090 28 I CA -1.603 59.673 61.300 -0.040 0.000 1.231 28 I CB 0.314 38.274 38.000 -0.066 0.000 1.434 28 I HN 0.323 nan 8.210 nan 0.000 0.487 29 P HA -0.192 nan 4.420 nan 0.000 0.217 29 P C 1.872 179.175 177.300 0.005 0.000 1.148 29 P CA 1.167 64.264 63.100 -0.005 0.000 0.828 29 P CB 0.543 32.241 31.700 -0.003 0.000 0.783 30 I N -0.593 119.972 120.570 -0.010 0.000 2.614 30 I HA -0.128 4.041 4.170 -0.001 0.000 0.258 30 I C 2.114 178.257 176.117 0.043 0.000 1.189 30 I CA 0.915 62.225 61.300 0.017 0.000 1.462 30 I CB -0.737 37.255 38.000 -0.013 0.000 1.092 30 I HN -0.206 nan 8.210 nan 0.000 0.442 31 L N 0.019 121.230 121.223 -0.020 0.000 2.549 31 L HA -0.110 4.229 4.340 -0.001 0.000 0.229 31 L C 2.282 179.213 176.870 0.102 0.000 1.158 31 L CA 0.992 55.838 54.840 0.010 0.000 0.842 31 L CB -0.779 41.248 42.059 -0.053 0.000 0.952 31 L HN 0.378 nan 8.230 nan 0.000 0.452 32 S N -2.057 113.698 115.700 0.090 0.000 2.489 32 S HA -0.062 4.407 4.470 -0.001 0.000 0.228 32 S C 1.156 175.835 174.600 0.132 0.000 0.995 32 S CA 0.338 58.597 58.200 0.098 0.000 0.934 32 S CB -0.858 62.386 63.200 0.073 0.000 0.771 32 S HN 0.516 nan 8.310 nan 0.000 0.522 33 T N 0.323 114.978 114.554 0.167 0.000 2.910 33 T HA 0.569 4.919 4.350 -0.001 0.000 0.293 33 T C -0.069 174.726 174.700 0.158 0.000 1.015 33 T CA -0.706 61.492 62.100 0.163 0.000 1.094 33 T CB 1.373 70.338 68.868 0.161 0.000 0.968 33 T HN 0.148 nan 8.240 nan 0.000 0.521 34 V N 2.178 122.148 119.914 0.094 0.000 2.686 34 V HA 0.514 4.634 4.120 -0.001 0.000 0.295 34 V C 0.068 176.100 176.094 -0.103 0.000 1.057 34 V CA -0.808 61.506 62.300 0.023 0.000 1.012 34 V CB 1.188 33.070 31.823 0.097 0.000 1.006 34 V HN 1.091 nan 8.190 nan 0.000 0.477 35 K N 6.166 126.411 120.400 -0.259 0.000 2.307 35 K HA 0.548 4.867 4.320 -0.001 0.000 0.263 35 K C -1.146 175.354 176.600 -0.166 0.000 0.973 35 K CA -0.551 55.538 56.287 -0.329 0.000 0.846 35 K CB 1.082 33.146 32.500 -0.727 0.000 1.100 35 K HN 0.718 nan 8.250 nan 0.000 0.438 36 I N 4.224 124.739 120.570 -0.092 0.000 2.306 36 I HA 0.173 4.342 4.170 -0.001 0.000 0.288 36 I C -0.444 175.631 176.117 -0.070 0.000 1.036 36 I CA -0.581 60.683 61.300 -0.060 0.000 1.221 36 I CB 1.181 39.167 38.000 -0.023 0.000 1.385 36 I HN 0.489 nan 8.210 nan 0.000 0.472 37 D N 6.068 126.423 120.400 -0.074 0.000 2.193 37 D HA 0.403 5.042 4.640 -0.001 0.000 0.244 37 D C -0.668 175.583 176.300 -0.082 0.000 1.064 37 D CA -0.150 53.818 54.000 -0.053 0.000 0.845 37 D CB 2.954 43.737 40.800 -0.027 0.000 1.148 37 D HN 0.076 nan 8.370 nan 0.000 0.464 38 V N 2.842 122.713 119.914 -0.071 0.000 2.380 38 V HA 0.278 4.397 4.120 -0.001 0.000 0.286 38 V C 0.525 176.598 176.094 -0.035 0.000 1.015 38 V CA -0.598 61.636 62.300 -0.110 0.000 0.834 38 V CB 1.426 33.179 31.823 -0.117 0.000 1.009 38 V HN 0.660 nan 8.190 nan 0.000 0.428 39 T N 0.355 114.901 114.554 -0.015 0.000 2.937 39 T HA 0.360 4.710 4.350 -0.001 0.000 0.283 39 T C 1.042 175.752 174.700 0.016 0.000 1.012 39 T CA -0.695 61.414 62.100 0.016 0.000 0.997 39 T CB 1.321 70.213 68.868 0.040 0.000 1.136 39 T HN 0.260 nan 8.240 nan 0.000 0.551 40 N N 0.812 119.525 118.700 0.022 0.000 2.137 40 N HA -0.119 4.621 4.740 -0.001 0.000 0.190 40 N C 1.513 177.044 175.510 0.035 0.000 1.017 40 N CA 1.242 54.305 53.050 0.021 0.000 0.859 40 N CB -0.246 38.252 38.487 0.019 0.000 1.002 40 N HN 0.634 nan 8.380 nan 0.000 0.428 41 E N -0.407 119.839 120.200 0.076 0.000 2.442 41 E HA 0.219 4.568 4.350 -0.001 0.000 0.195 41 E C 1.162 177.889 176.600 0.212 0.000 1.030 41 E CA 0.235 56.719 56.400 0.140 0.000 0.869 41 E CB 0.455 30.243 29.700 0.146 0.000 0.857 41 E HN 0.333 nan 8.360 nan 0.000 0.505 42 G N 0.314 109.189 108.800 0.125 0.000 2.333 42 G HA2 0.282 4.241 3.960 -0.001 0.000 0.288 42 G HA3 0.282 4.241 3.960 -0.001 0.000 0.288 42 G C -1.562 173.243 174.900 -0.159 0.000 1.286 42 G CA -0.966 44.056 45.100 -0.129 0.000 0.865 42 G HN 0.001 nan 8.290 nan 0.000 0.506 43 I N 0.878 121.215 120.570 -0.389 0.000 2.433 43 I HA 0.485 4.655 4.170 -0.001 0.000 0.292 43 I C -0.189 175.865 176.117 -0.105 0.000 1.001 43 I CA -0.644 60.483 61.300 -0.288 0.000 1.119 43 I CB 2.392 40.107 38.000 -0.475 0.000 1.289 43 I HN 0.362 nan 8.210 nan 0.000 0.438 44 T N 7.023 121.604 114.554 0.046 0.000 2.771 44 T HA 0.548 4.897 4.350 -0.001 0.000 0.281 44 T C -0.230 174.478 174.700 0.013 0.000 0.982 44 T CA -0.461 61.709 62.100 0.117 0.000 0.978 44 T CB 0.919 69.879 68.868 0.152 0.000 0.930 44 T HN 0.275 nan 8.240 nan 0.000 0.447 45 L N 4.444 125.678 121.223 0.018 0.000 2.276 45 L HA 0.537 4.876 4.340 -0.001 0.000 0.286 45 L C -0.483 176.383 176.870 -0.007 0.000 1.024 45 L CA -0.715 54.120 54.840 -0.008 0.000 0.826 45 L CB 0.734 42.785 42.059 -0.012 0.000 1.211 45 L HN 0.511 nan 8.230 nan 0.000 0.422 46 I N 2.311 122.847 120.570 -0.057 0.000 2.392 46 I HA 0.698 4.867 4.170 -0.001 0.000 0.295 46 I C 0.615 176.697 176.117 -0.058 0.000 0.985 46 I CA -0.047 61.221 61.300 -0.053 0.000 1.221 46 I CB 1.841 39.781 38.000 -0.101 0.000 1.366 46 I HN 0.590 nan 8.210 nan 0.000 0.467 47 G N 2.952 111.783 108.800 0.052 0.000 2.706 47 G HA2 0.731 4.690 3.960 -0.001 0.000 0.297 47 G HA3 0.731 4.690 3.960 -0.001 0.000 0.297 47 G C -1.444 173.550 174.900 0.157 0.000 1.403 47 G CA -0.471 44.703 45.100 0.124 0.000 0.954 47 G HN 0.695 nan 8.290 nan 0.000 0.500 48 S N -0.472 115.341 115.700 0.189 0.000 2.567 48 S HA 0.580 5.049 4.470 -0.001 0.000 0.270 48 S C -0.381 174.256 174.600 0.062 0.000 1.152 48 S CA -0.645 57.615 58.200 0.099 0.000 0.835 48 S CB 1.994 65.241 63.200 0.079 0.000 1.115 48 S HN 1.085 nan 8.310 nan 0.000 0.459 49 N N -0.472 118.242 118.700 0.024 0.000 2.194 49 N HA 0.349 5.088 4.740 -0.001 0.000 0.231 49 N C 1.125 176.631 175.510 -0.006 0.000 1.247 49 N CA 0.311 53.370 53.050 0.015 0.000 0.884 49 N CB 0.496 39.001 38.487 0.031 0.000 1.146 49 N HN 1.782 nan 8.380 nan 0.000 0.516 50 G N -0.135 108.651 108.800 -0.024 0.000 2.225 50 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.254 50 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.254 50 G C 0.818 175.708 174.900 -0.015 0.000 0.988 50 G CA 0.623 45.705 45.100 -0.030 0.000 0.625 50 G HN 0.361 nan 8.290 nan 0.000 0.527 51 Q N -0.827 118.971 119.800 -0.004 0.000 2.580 51 Q HA 0.346 4.685 4.340 -0.001 0.000 0.239 51 Q C 1.625 177.620 176.000 -0.008 0.000 0.873 51 Q CA 1.389 57.197 55.803 0.009 0.000 0.951 51 Q CB 0.779 29.536 28.738 0.032 0.000 1.172 51 Q HN 1.181 nan 8.270 nan 0.000 0.616 52 I N -2.213 118.339 120.570 -0.031 0.000 2.797 52 I HA 0.827 4.996 4.170 -0.001 0.000 0.307 52 I C -0.358 175.699 176.117 -0.101 0.000 1.033 52 I CA -0.747 60.477 61.300 -0.127 0.000 1.071 52 I CB 1.730 39.620 38.000 -0.185 0.000 1.255 52 I HN -0.048 nan 8.210 nan 0.000 0.445 53 S N 2.843 118.460 115.700 -0.139 0.000 2.547 53 S HA 0.795 5.264 4.470 -0.001 0.000 0.281 53 S C -0.746 173.865 174.600 0.019 0.000 1.118 53 S CA -0.435 57.758 58.200 -0.011 0.000 0.947 53 S CB 1.373 64.587 63.200 0.023 0.000 1.053 53 S HN 0.747 nan 8.310 nan 0.000 0.482 54 I N 2.044 122.661 120.570 0.078 0.000 2.569 54 I HA 0.454 4.624 4.170 -0.001 0.000 0.296 54 I C -0.334 175.863 176.117 0.132 0.000 1.028 54 I CA -0.395 60.979 61.300 0.124 0.000 1.082 54 I CB 1.998 40.063 38.000 0.108 0.000 1.264 54 I HN 0.496 nan 8.210 nan 0.000 0.429 55 E N 4.362 124.651 120.200 0.150 0.000 2.325 55 E HA 0.230 4.580 4.350 -0.001 0.000 0.248 55 E C -1.320 175.349 176.600 0.116 0.000 0.912 55 E CA -0.551 55.929 56.400 0.133 0.000 0.782 55 E CB 1.507 31.316 29.700 0.182 0.000 1.264 55 E HN 0.336 nan 8.360 nan 0.000 0.417 56 N N 3.277 122.029 118.700 0.086 0.000 2.469 56 N HA 0.195 4.935 4.740 -0.001 0.000 0.253 56 N C -1.563 174.021 175.510 0.124 0.000 0.970 56 N CA -0.390 52.705 53.050 0.075 0.000 0.940 56 N CB 0.393 38.884 38.487 0.008 0.000 1.128 56 N HN 0.302 nan 8.380 nan 0.000 0.503 57 F N 4.829 124.774 119.950 -0.010 0.000 2.410 57 F HA 0.547 5.074 4.527 -0.001 0.000 0.349 57 F C -0.393 175.395 175.800 -0.020 0.000 1.117 57 F CA -0.958 57.030 58.000 -0.019 0.000 1.104 57 F CB 0.500 39.495 39.000 -0.009 0.000 1.122 57 F HN 0.335 nan 8.300 nan 0.000 0.483 58 I N 5.413 125.548 120.570 -0.725 0.000 2.330 58 I HA 0.209 4.378 4.170 -0.001 0.000 0.289 58 I C 0.199 175.641 176.117 -1.124 0.000 1.001 58 I CA -0.572 60.325 61.300 -0.673 0.000 1.193 58 I CB 1.395 39.189 38.000 -0.342 0.000 1.345 58 I HN 0.562 nan 8.210 nan 0.000 0.461 59 S N 3.421 118.633 115.700 -0.813 0.000 2.580 59 S HA -0.007 4.462 4.470 -0.001 0.000 0.274 59 S C 0.905 175.352 174.600 -0.256 0.000 1.329 59 S CA -0.183 57.724 58.200 -0.489 0.000 1.036 59 S CB 1.532 64.693 63.200 -0.065 0.000 0.919 59 S HN 0.623 nan 8.310 nan 0.000 0.515 60 Q N 2.504 122.220 119.800 -0.140 0.000 2.472 60 Q HA 0.058 4.397 4.340 -0.001 0.000 0.208 60 Q C 1.624 177.599 176.000 -0.041 0.000 0.958 60 Q CA 0.973 56.725 55.803 -0.084 0.000 0.932 60 Q CB -0.273 28.435 28.738 -0.051 0.000 1.007 60 Q HN 0.695 nan 8.270 nan 0.000 0.508 61 K N 0.528 120.916 120.400 -0.020 0.000 2.404 61 K HA 0.237 4.556 4.320 -0.001 0.000 0.194 61 K C 0.456 177.049 176.600 -0.012 0.000 1.023 61 K CA 0.316 56.600 56.287 -0.004 0.000 1.094 61 K CB -0.301 32.211 32.500 0.020 0.000 0.841 61 K HN 0.555 nan 8.250 nan 0.000 0.523 62 N N 1.924 120.604 118.700 -0.033 0.000 2.400 62 N HA 0.051 4.790 4.740 -0.001 0.000 0.267 62 N C 1.227 176.721 175.510 -0.027 0.000 1.208 62 N CA 0.736 53.768 53.050 -0.031 0.000 0.951 62 N CB 0.957 39.412 38.487 -0.054 0.000 1.227 62 N HN 0.395 nan 8.380 nan 0.000 0.488 63 E N 1.588 121.779 120.200 -0.015 0.000 2.118 63 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 63 E C 1.363 177.955 176.600 -0.013 0.000 0.992 63 E CA 2.055 58.448 56.400 -0.012 0.000 0.804 63 E CB -1.014 28.682 29.700 -0.007 0.000 0.741 63 E HN 0.731 nan 8.360 nan 0.000 0.458 64 D N -0.804 119.589 120.400 -0.013 0.000 2.264 64 D HA 0.208 4.847 4.640 -0.001 0.000 0.208 64 D C 2.227 178.520 176.300 -0.011 0.000 0.966 64 D CA 0.876 54.870 54.000 -0.010 0.000 0.864 64 D CB -0.010 40.785 40.800 -0.009 0.000 0.933 64 D HN 0.736 nan 8.370 nan 0.000 0.499 65 A N -0.161 122.647 122.820 -0.021 0.000 2.021 65 A HA 0.444 4.763 4.320 -0.001 0.000 0.216 65 A C 2.157 179.731 177.584 -0.017 0.000 1.163 65 A CA 0.939 52.963 52.037 -0.022 0.000 0.676 65 A CB -0.549 18.419 19.000 -0.054 0.000 0.818 65 A HN 0.686 nan 8.150 nan 0.000 0.453 66 G N -0.828 107.961 108.800 -0.018 0.000 2.338 66 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.296 66 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.296 66 G C -0.115 174.775 174.900 -0.016 0.000 1.040 66 G CA 0.485 45.577 45.100 -0.014 0.000 1.004 66 G HN 1.044 nan 8.290 nan 0.000 0.509 67 L N 0.912 122.118 121.223 -0.029 0.000 2.287 67 L HA 0.709 5.048 4.340 -0.001 0.000 0.280 67 L C 0.038 176.895 176.870 -0.023 0.000 1.055 67 L CA -0.811 54.011 54.840 -0.031 0.000 0.863 67 L CB 1.217 43.224 42.059 -0.086 0.000 1.245 67 L HN 0.083 nan 8.230 nan 0.000 0.432 68 L N 6.056 127.278 121.223 -0.001 0.000 2.289 68 L HA 0.581 4.921 4.340 -0.001 0.000 0.285 68 L C 0.176 177.051 176.870 0.010 0.000 1.049 68 L CA -0.296 54.536 54.840 -0.014 0.000 0.804 68 L CB 1.206 43.246 42.059 -0.033 0.000 1.195 68 L HN 0.510 nan 8.230 nan 0.000 0.428 69 I N 2.094 122.660 120.570 -0.007 0.000 2.439 69 I HA 0.316 4.485 4.170 -0.001 0.000 0.285 69 I C 1.012 177.114 176.117 -0.025 0.000 1.021 69 I CA -0.278 61.035 61.300 0.022 0.000 1.091 69 I CB 2.282 40.290 38.000 0.013 0.000 1.242 69 I HN 0.696 nan 8.210 nan 0.000 0.439 70 T N 1.707 116.219 114.554 -0.071 0.000 2.818 70 T HA 0.002 4.352 4.350 -0.001 0.000 0.246 70 T C 0.799 175.508 174.700 0.015 0.000 1.036 70 T CA 0.401 62.452 62.100 -0.082 0.000 1.160 70 T CB 0.105 68.839 68.868 -0.223 0.000 0.869 70 T HN 0.471 nan 8.240 nan 0.000 0.419 71 S N 0.400 116.152 115.700 0.086 0.000 2.500 71 S HA 0.635 5.104 4.470 -0.001 0.000 0.301 71 S C -1.032 173.641 174.600 0.122 0.000 1.092 71 S CA -0.845 57.420 58.200 0.109 0.000 1.030 71 S CB 0.456 63.743 63.200 0.145 0.000 1.031 71 S HN 0.094 nan 8.310 nan 0.000 0.483 72 L N 3.073 124.345 121.223 0.082 0.000 2.454 72 L HA 0.930 5.269 4.340 -0.001 0.000 0.256 72 L C 1.160 178.076 176.870 0.076 0.000 1.136 72 L CA 0.552 55.431 54.840 0.066 0.000 0.804 72 L CB 0.781 42.864 42.059 0.039 0.000 1.181 72 L HN 0.953 nan 8.230 nan 0.000 0.469 73 G N -0.719 108.117 108.800 0.060 0.000 2.337 73 G HA2 0.394 4.354 3.960 -0.001 0.000 0.298 73 G HA3 0.394 4.354 3.960 -0.001 0.000 0.298 73 G C -1.814 173.113 174.900 0.045 0.000 1.335 73 G CA -0.299 44.838 45.100 0.061 0.000 0.875 73 G HN 0.600 nan 8.290 nan 0.000 0.579 74 S N -0.878 114.849 115.700 0.045 0.000 2.538 74 S HA 0.847 5.316 4.470 -0.001 0.000 0.288 74 S C -0.890 173.736 174.600 0.044 0.000 1.108 74 S CA -0.538 57.678 58.200 0.027 0.000 0.971 74 S CB 1.113 64.319 63.200 0.010 0.000 1.041 74 S HN 1.157 nan 8.310 nan 0.000 0.483 75 I N 3.822 124.416 120.570 0.040 0.000 3.006 75 I HA 0.516 4.686 4.170 -0.001 0.000 0.306 75 I C -1.743 174.375 176.117 0.001 0.000 1.250 75 I CA -1.129 60.197 61.300 0.044 0.000 0.996 75 I CB 1.719 39.778 38.000 0.099 0.000 1.261 75 I HN 0.620 nan 8.210 nan 0.000 0.442 76 L N 6.297 127.520 121.223 0.000 0.000 2.322 76 L HA 0.592 4.931 4.340 -0.001 0.000 0.279 76 L C -1.129 175.730 176.870 -0.020 0.000 1.036 76 L CA -0.691 54.142 54.840 -0.013 0.000 0.807 76 L CB 1.570 43.652 42.059 0.039 0.000 1.226 76 L HN 0.419 nan 8.230 nan 0.000 0.433 77 L N 1.938 123.139 121.223 -0.036 0.000 2.431 77 L HA 0.331 4.671 4.340 -0.001 0.000 0.266 77 L C -0.384 176.526 176.870 0.066 0.000 0.978 77 L CA -0.738 54.073 54.840 -0.049 0.000 0.822 77 L CB 2.594 44.470 42.059 -0.306 0.000 1.310 77 L HN 0.466 nan 8.230 nan 0.000 0.409 78 E N 1.453 121.720 120.200 0.112 0.000 2.491 78 E HA 0.088 4.437 4.350 -0.001 0.000 0.250 78 E C 0.605 177.349 176.600 0.239 0.000 1.061 78 E CA 0.565 57.059 56.400 0.157 0.000 0.942 78 E CB 1.374 31.156 29.700 0.136 0.000 0.957 78 E HN 0.593 nan 8.360 nan 0.000 0.480 79 A N 3.430 126.373 122.820 0.205 0.000 1.854 79 A HA -0.132 4.187 4.320 -0.001 0.000 0.214 79 A C 2.228 179.930 177.584 0.196 0.000 1.192 79 A CA 1.384 53.558 52.037 0.227 0.000 0.611 79 A CB -0.530 18.565 19.000 0.158 0.000 0.832 79 A HN 0.624 nan 8.150 nan 0.000 0.442 80 S N -1.092 114.703 115.700 0.159 0.000 2.380 80 S HA -0.228 4.242 4.470 -0.001 0.000 0.229 80 S C 1.706 176.410 174.600 0.172 0.000 1.050 80 S CA 2.025 60.306 58.200 0.135 0.000 1.100 80 S CB -0.541 62.739 63.200 0.133 0.000 0.984 80 S HN 0.570 nan 8.310 nan 0.000 0.434 81 F N 1.256 121.258 119.950 0.086 0.000 2.075 81 F HA -0.083 4.444 4.527 -0.001 0.000 0.297 81 F C 1.955 177.840 175.800 0.140 0.000 1.113 81 F CA 1.343 59.398 58.000 0.092 0.000 1.218 81 F CB -0.800 38.254 39.000 0.091 0.000 0.984 81 F HN 0.268 nan 8.300 nan 0.000 0.472 82 F N 1.019 120.997 119.950 0.047 0.000 2.091 82 F HA -0.259 4.267 4.527 -0.002 0.000 0.299 82 F C 2.160 177.907 175.800 -0.089 0.000 1.103 82 F CA 1.836 59.818 58.000 -0.029 0.000 1.228 82 F CB -1.016 38.030 39.000 0.077 0.000 0.984 82 F HN 0.029 nan 8.300 nan 0.000 0.477 83 I N 0.238 120.662 120.570 -0.244 0.000 2.226 83 I HA -0.352 3.817 4.170 -0.001 0.000 0.245 83 I C 2.060 178.005 176.117 -0.286 0.000 1.100 83 I CA 1.380 62.452 61.300 -0.380 0.000 1.374 83 I CB -0.686 37.187 38.000 -0.211 0.000 1.057 83 I HN 0.152 nan 8.210 nan 0.000 0.413 84 N N 0.563 119.140 118.700 -0.204 0.000 2.149 84 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 84 N C 1.833 177.188 175.510 -0.258 0.000 1.019 84 N CA 1.126 54.058 53.050 -0.196 0.000 0.857 84 N CB -0.536 37.855 38.487 -0.160 0.000 0.997 84 N HN 0.180 nan 8.380 nan 0.000 0.426 85 V N 0.260 119.957 119.914 -0.362 0.000 2.283 85 V HA -0.125 3.994 4.120 -0.001 0.000 0.243 85 V C 2.376 178.347 176.094 -0.206 0.000 1.039 85 V CA 0.982 63.092 62.300 -0.316 0.000 1.016 85 V CB -0.474 31.137 31.823 -0.355 0.000 0.650 85 V HN 0.048 nan 8.190 nan 0.000 0.449 86 V N -0.076 119.678 119.914 -0.267 0.000 2.282 86 V HA -0.302 3.818 4.120 -0.001 0.000 0.249 86 V C 2.717 178.734 176.094 -0.128 0.000 1.057 86 V CA 2.484 64.671 62.300 -0.188 0.000 1.032 86 V CB -0.837 30.788 31.823 -0.331 0.000 0.645 86 V HN 0.642 nan 8.190 nan 0.000 0.447 87 S N 0.527 116.128 115.700 -0.165 0.000 2.402 87 S HA -0.218 4.252 4.470 -0.001 0.000 0.233 87 S C 2.079 176.631 174.600 -0.080 0.000 1.030 87 S CA 2.170 60.302 58.200 -0.113 0.000 1.003 87 S CB -0.358 62.770 63.200 -0.120 0.000 0.813 87 S HN 0.844 nan 8.310 nan 0.000 0.477 88 S N 0.147 115.794 115.700 -0.089 0.000 2.528 88 S HA 0.299 4.769 4.470 -0.001 0.000 0.219 88 S C 0.587 175.159 174.600 -0.047 0.000 0.985 88 S CA -0.405 57.756 58.200 -0.066 0.000 0.914 88 S CB -0.540 62.613 63.200 -0.079 0.000 0.776 88 S HN 0.463 nan 8.310 nan 0.000 0.526 89 L N 2.328 123.524 121.223 -0.044 0.000 2.485 89 L HA 0.211 4.550 4.340 -0.001 0.000 0.275 89 L C -1.245 175.614 176.870 -0.018 0.000 1.207 89 L CA -1.426 53.399 54.840 -0.026 0.000 0.855 89 L CB 0.344 42.396 42.059 -0.012 0.000 1.114 89 L HN 0.103 nan 8.230 nan 0.000 0.485 90 P HA 0.054 nan 4.420 nan 0.000 0.226 90 P C -0.219 177.077 177.300 -0.008 0.000 1.161 90 P CA 0.597 63.690 63.100 -0.012 0.000 0.804 90 P CB 0.349 32.043 31.700 -0.011 0.000 0.829 91 D N -1.595 118.802 120.400 -0.005 0.000 2.442 91 D HA 0.153 4.793 4.640 -0.001 0.000 0.254 91 D C 1.451 177.752 176.300 0.002 0.000 1.069 91 D CA -0.687 53.312 54.000 -0.003 0.000 1.017 91 D CB 1.302 42.099 40.800 -0.004 0.000 1.172 91 D HN -0.354 nan 8.370 nan 0.000 0.561 92 V N -0.822 119.093 119.914 0.002 0.000 2.515 92 V HA -0.020 4.100 4.120 -0.001 0.000 0.250 92 V C 1.137 177.236 176.094 0.010 0.000 1.058 92 V CA 1.687 63.990 62.300 0.005 0.000 1.064 92 V CB -0.978 30.846 31.823 0.002 0.000 0.675 92 V HN 0.733 nan 8.190 nan 0.000 0.461 93 T N -2.028 112.529 114.554 0.005 0.000 2.916 93 T HA 0.677 5.026 4.350 -0.001 0.000 0.292 93 T C -1.095 173.603 174.700 -0.004 0.000 1.055 93 T CA -0.521 61.580 62.100 0.002 0.000 1.009 93 T CB 2.167 71.032 68.868 -0.004 0.000 1.118 93 T HN 0.139 nan 8.240 nan 0.000 0.497 94 L N 1.652 122.864 121.223 -0.018 0.000 2.362 94 L HA 0.673 5.012 4.340 -0.001 0.000 0.271 94 L C -0.989 175.837 176.870 -0.073 0.000 1.002 94 L CA -0.616 54.205 54.840 -0.032 0.000 0.818 94 L CB 1.049 43.102 42.059 -0.010 0.000 1.298 94 L HN 1.110 nan 8.230 nan 0.000 0.420 95 D N 2.665 123.025 120.400 -0.067 0.000 2.233 95 D HA 0.262 4.901 4.640 -0.001 0.000 0.240 95 D C -1.535 174.675 176.300 -0.149 0.000 1.074 95 D CA -0.229 53.723 54.000 -0.079 0.000 0.838 95 D CB 1.523 42.312 40.800 -0.018 0.000 1.124 95 D HN 0.555 nan 8.370 nan 0.000 0.475 96 F N 4.006 123.664 119.950 -0.487 0.000 2.382 96 F HA 0.334 4.860 4.527 -0.002 0.000 0.361 96 F C -0.547 175.001 175.800 -0.420 0.000 1.109 96 F CA -0.815 56.841 58.000 -0.573 0.000 1.031 96 F CB 0.886 39.104 39.000 -1.304 0.000 1.234 96 F HN 0.154 nan 8.300 nan 0.000 0.445 97 K N 5.337 125.547 120.400 -0.316 0.000 2.413 97 K HA 0.255 4.574 4.320 -0.001 0.000 0.257 97 K C -0.709 175.763 176.600 -0.214 0.000 0.946 97 K CA -0.582 55.526 56.287 -0.298 0.000 0.823 97 K CB 1.205 33.406 32.500 -0.498 0.000 1.109 97 K HN 0.696 nan 8.250 nan 0.000 0.427 98 E N 5.305 125.478 120.200 -0.045 0.000 2.316 98 E HA 0.159 4.508 4.350 -0.001 0.000 0.275 98 E C -0.194 176.373 176.600 -0.055 0.000 1.029 98 E CA -0.358 56.024 56.400 -0.030 0.000 0.871 98 E CB 0.549 30.294 29.700 0.074 0.000 1.022 98 E HN 0.585 nan 8.360 nan 0.000 0.418 99 I N 0.264 120.795 120.570 -0.066 0.000 3.540 99 I HA 0.423 4.592 4.170 -0.001 0.000 0.288 99 I C 0.029 176.128 176.117 -0.030 0.000 1.169 99 I CA -1.203 60.067 61.300 -0.051 0.000 1.038 99 I CB 0.927 38.888 38.000 -0.066 0.000 1.338 99 I HN 0.482 nan 8.210 nan 0.000 0.507 100 E N 0.472 120.657 120.200 -0.024 0.000 2.438 100 E HA -0.023 4.326 4.350 -0.001 0.000 0.261 100 E C -0.420 176.171 176.600 -0.016 0.000 1.103 100 E CA -0.284 56.108 56.400 -0.015 0.000 0.959 100 E CB 0.218 29.911 29.700 -0.013 0.000 0.958 100 E HN 0.656 nan 8.360 nan 0.000 0.447 101 Q N 1.087 120.881 119.800 -0.009 0.000 2.487 101 Q HA -0.255 4.084 4.340 -0.001 0.000 0.279 101 Q C -0.869 175.125 176.000 -0.010 0.000 1.228 101 Q CA 1.060 56.858 55.803 -0.008 0.000 0.873 101 Q CB -2.070 26.661 28.738 -0.011 0.000 1.260 101 Q HN 0.815 nan 8.270 nan 0.000 0.471 102 N N -1.042 117.654 118.700 -0.006 0.000 2.725 102 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 102 N C -0.799 174.697 175.510 -0.023 0.000 1.103 102 N CA 1.485 54.532 53.050 -0.005 0.000 0.707 102 N CB -0.634 37.855 38.487 0.002 0.000 1.043 102 N HN 0.654 nan 8.380 nan 0.000 0.553 103 Q N 0.128 119.906 119.800 -0.038 0.000 2.241 103 Q HA 0.548 4.887 4.340 -0.001 0.000 0.254 103 Q C 0.012 175.944 176.000 -0.113 0.000 0.917 103 Q CA -0.412 55.352 55.803 -0.065 0.000 0.919 103 Q CB 1.512 30.217 28.738 -0.055 0.000 1.237 103 Q HN 0.132 nan 8.270 nan 0.000 0.434 104 I N 2.709 123.171 120.570 -0.180 0.000 2.378 104 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 104 I C -0.373 175.551 176.117 -0.322 0.000 0.992 104 I CA -0.772 60.319 61.300 -0.348 0.000 1.154 104 I CB 1.561 39.191 38.000 -0.617 0.000 1.315 104 I HN 0.331 nan 8.210 nan 0.000 0.448 105 V N 7.216 126.932 119.914 -0.331 0.000 2.370 105 V HA 0.375 4.494 4.120 -0.001 0.000 0.279 105 V C 0.249 176.164 176.094 -0.298 0.000 1.029 105 V CA -0.568 61.584 62.300 -0.247 0.000 0.870 105 V CB 1.576 33.284 31.823 -0.191 0.000 0.984 105 V HN 0.418 nan 8.190 nan 0.000 0.451 106 L N 5.165 126.266 121.223 -0.203 0.000 2.275 106 L HA 0.585 4.925 4.340 -0.001 0.000 0.288 106 L C 0.092 176.908 176.870 -0.091 0.000 1.046 106 L CA -0.066 54.691 54.840 -0.139 0.000 0.805 106 L CB 1.476 43.511 42.059 -0.040 0.000 1.193 106 L HN 0.584 nan 8.230 nan 0.000 0.426 107 T N 1.071 115.575 114.554 -0.083 0.000 2.840 107 T HA 0.419 4.768 4.350 -0.001 0.000 0.287 107 T C -0.391 174.287 174.700 -0.036 0.000 0.991 107 T CA -0.624 61.443 62.100 -0.056 0.000 0.964 107 T CB 1.627 70.459 68.868 -0.061 0.000 0.954 107 T HN 0.461 nan 8.240 nan 0.000 0.438 108 S N 2.475 118.160 115.700 -0.025 0.000 2.609 108 S HA 0.619 5.088 4.470 -0.001 0.000 0.250 108 S C 0.488 175.080 174.600 -0.014 0.000 1.112 108 S CA 0.452 58.643 58.200 -0.015 0.000 1.102 108 S CB -0.170 63.024 63.200 -0.009 0.000 1.124 108 S HN 1.468 nan 8.310 nan 0.000 0.460 109 G N 4.580 113.373 108.800 -0.012 0.000 2.539 109 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.256 109 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.256 109 G C -0.072 174.821 174.900 -0.012 0.000 1.233 109 G CA 0.106 45.200 45.100 -0.011 0.000 0.936 109 G HN 0.717 nan 8.290 nan 0.000 0.571 110 K N 0.698 121.091 120.400 -0.011 0.000 2.790 110 K HA 0.418 4.738 4.320 -0.001 0.000 0.229 110 K C 0.406 176.998 176.600 -0.013 0.000 1.040 110 K CA 0.789 57.069 56.287 -0.011 0.000 1.211 110 K CB 0.038 32.532 32.500 -0.009 0.000 1.002 110 K HN 0.500 nan 8.250 nan 0.000 0.479 111 S N 1.131 116.822 115.700 -0.016 0.000 2.733 111 S HA 0.160 4.630 4.470 -0.001 0.000 0.294 111 S C -1.474 173.112 174.600 -0.024 0.000 1.149 111 S CA -0.755 57.434 58.200 -0.018 0.000 1.034 111 S CB 1.062 64.252 63.200 -0.016 0.000 1.015 111 S HN 0.308 nan 8.310 nan 0.000 0.486 112 E N 5.322 125.507 120.200 -0.026 0.000 2.165 112 E HA 0.536 4.885 4.350 -0.001 0.000 0.266 112 E C -1.342 175.239 176.600 -0.031 0.000 0.889 112 E CA -0.594 55.785 56.400 -0.036 0.000 0.756 112 E CB 0.940 30.617 29.700 -0.038 0.000 1.131 112 E HN 0.692 nan 8.360 nan 0.000 0.411 113 I N 3.472 124.021 120.570 -0.037 0.000 2.447 113 I HA 0.228 4.398 4.170 -0.001 0.000 0.287 113 I C -0.512 175.584 176.117 -0.034 0.000 1.023 113 I CA -0.568 60.719 61.300 -0.021 0.000 1.083 113 I CB 2.334 40.326 38.000 -0.013 0.000 1.245 113 I HN 0.396 nan 8.210 nan 0.000 0.434 114 T N 7.121 121.663 114.554 -0.020 0.000 2.795 114 T HA 0.636 4.986 4.350 -0.001 0.000 0.282 114 T C -0.311 174.391 174.700 0.003 0.000 0.980 114 T CA -0.459 61.618 62.100 -0.038 0.000 1.012 114 T CB 0.994 69.839 68.868 -0.038 0.000 0.936 114 T HN 0.267 nan 8.240 nan 0.000 0.457 115 L N 2.752 123.963 121.223 -0.020 0.000 2.356 115 L HA 0.523 4.862 4.340 -0.001 0.000 0.277 115 L C -0.046 176.819 176.870 -0.008 0.000 0.996 115 L CA -1.263 53.599 54.840 0.037 0.000 0.822 115 L CB 2.010 44.102 42.059 0.056 0.000 1.256 115 L HN 0.415 nan 8.230 nan 0.000 0.413 116 K N 1.901 122.310 120.400 0.015 0.000 2.383 116 K HA 0.444 4.763 4.320 -0.001 0.000 0.286 116 K C 0.139 176.736 176.600 -0.005 0.000 1.051 116 K CA 0.107 56.391 56.287 -0.005 0.000 0.974 116 K CB 0.884 33.381 32.500 -0.005 0.000 0.968 116 K HN 0.677 nan 8.250 nan 0.000 0.475 117 G N 3.122 111.911 108.800 -0.020 0.000 2.971 117 G HA2 0.541 4.500 3.960 -0.001 0.000 0.235 117 G HA3 0.541 4.500 3.960 -0.001 0.000 0.235 117 G C -1.124 173.777 174.900 0.002 0.000 1.351 117 G CA -0.665 44.425 45.100 -0.015 0.000 1.039 117 G HN 0.509 nan 8.290 nan 0.000 0.563 118 K N 0.156 120.563 120.400 0.012 0.000 2.498 118 K HA 0.206 4.525 4.320 -0.001 0.000 0.254 118 K C -1.465 175.153 176.600 0.030 0.000 0.933 118 K CA -0.767 55.534 56.287 0.024 0.000 0.806 118 K CB 2.545 35.068 32.500 0.037 0.000 1.301 118 K HN 0.540 nan 8.250 nan 0.000 0.432 119 D N 1.334 121.752 120.400 0.030 0.000 2.533 119 D HA -0.061 4.578 4.640 -0.001 0.000 0.236 119 D C 0.689 177.018 176.300 0.047 0.000 1.137 119 D CA 0.628 54.648 54.000 0.033 0.000 0.867 119 D CB 1.021 41.838 40.800 0.028 0.000 1.170 119 D HN 0.623 nan 8.370 nan 0.000 0.474 120 S N 2.034 117.761 115.700 0.046 0.000 2.478 120 S HA -0.063 4.407 4.470 -0.001 0.000 0.222 120 S C 1.946 176.597 174.600 0.085 0.000 1.008 120 S CA 0.820 59.057 58.200 0.061 0.000 0.928 120 S CB -0.181 63.033 63.200 0.023 0.000 0.781 120 S HN 0.618 nan 8.310 nan 0.000 0.518 121 E N 2.792 123.027 120.200 0.058 0.000 2.208 121 E HA -0.302 4.047 4.350 -0.001 0.000 0.202 121 E C 2.046 178.683 176.600 0.062 0.000 1.014 121 E CA 1.800 58.231 56.400 0.052 0.000 0.819 121 E CB -1.389 28.331 29.700 0.033 0.000 0.735 121 E HN 1.018 nan 8.360 nan 0.000 0.469 122 Q N -1.924 117.917 119.800 0.069 0.000 2.435 122 Q HA 0.004 4.343 4.340 -0.001 0.000 0.207 122 Q C 0.529 176.568 176.000 0.065 0.000 0.956 122 Q CA 0.197 56.032 55.803 0.052 0.000 0.917 122 Q CB -0.421 28.341 28.738 0.040 0.000 0.997 122 Q HN 0.626 nan 8.270 nan 0.000 0.497 123 Y N 4.162 124.459 120.300 -0.004 0.000 2.402 123 Y HA 0.205 4.755 4.550 -0.000 0.000 0.333 123 Y C -2.015 173.876 175.900 -0.015 0.000 1.076 123 Y CA -2.632 55.465 58.100 -0.006 0.000 1.299 123 Y CB 0.732 39.191 38.460 -0.001 0.000 1.197 123 Y HN 0.103 nan 8.280 nan 0.000 0.517 124 P HA 0.055 nan 4.420 nan 0.000 0.271 124 P C -0.815 176.479 177.300 -0.010 0.000 1.216 124 P CA -0.244 62.765 63.100 -0.152 0.000 0.771 124 P CB 0.506 32.054 31.700 -0.253 0.000 0.864 125 R N 2.779 123.282 120.500 0.006 0.000 2.594 125 R HA 0.406 4.746 4.340 -0.001 0.000 0.272 125 R C 0.226 176.495 176.300 -0.052 0.000 1.074 125 R CA -0.516 55.590 56.100 0.011 0.000 1.105 125 R CB -0.924 29.371 30.300 -0.008 0.000 1.008 125 R HN 0.454 nan 8.270 nan 0.000 0.472 126 I N 1.587 122.105 120.570 -0.086 0.000 2.325 126 I HA 0.145 4.314 4.170 -0.001 0.000 0.291 126 I C 0.581 176.555 176.117 -0.237 0.000 1.019 126 I CA -0.715 60.460 61.300 -0.209 0.000 1.302 126 I CB 1.568 39.362 38.000 -0.343 0.000 1.401 126 I HN 0.609 nan 8.210 nan 0.000 0.485 127 Q N 4.921 124.591 119.800 -0.217 0.000 2.242 127 Q HA 0.009 4.348 4.340 -0.001 0.000 0.284 127 Q C 0.140 176.019 176.000 -0.202 0.000 1.130 127 Q CA -0.078 55.627 55.803 -0.163 0.000 0.940 127 Q CB -0.116 28.554 28.738 -0.114 0.000 1.146 127 Q HN 0.419 nan 8.270 nan 0.000 0.388 128 E N 0.770 120.891 120.200 -0.131 0.000 2.414 128 E HA 0.180 4.529 4.350 -0.001 0.000 0.263 128 E C 0.313 176.902 176.600 -0.018 0.000 1.000 128 E CA 0.148 56.505 56.400 -0.071 0.000 0.914 128 E CB 0.644 30.314 29.700 -0.049 0.000 0.948 128 E HN 0.735 nan 8.360 nan 0.000 0.444 129 I N 1.288 121.890 120.570 0.054 0.000 2.452 129 I HA 0.277 4.447 4.170 -0.001 0.000 0.287 129 I C 1.168 177.271 176.117 -0.024 0.000 1.079 129 I CA -0.045 61.274 61.300 0.033 0.000 1.387 129 I CB -0.470 37.559 38.000 0.048 0.000 1.404 129 I HN 0.597 nan 8.210 nan 0.000 0.522 130 S N 5.179 120.876 115.700 -0.005 0.000 2.546 130 S HA 0.591 5.060 4.470 -0.001 0.000 0.290 130 S C 0.910 175.507 174.600 -0.005 0.000 1.262 130 S CA 0.181 58.377 58.200 -0.007 0.000 1.083 130 S CB -0.254 62.952 63.200 0.010 0.000 0.859 130 S HN 2.460 nan 8.310 nan 0.000 0.495 131 A N 2.433 125.237 122.820 -0.028 0.000 2.483 131 A HA 0.668 4.987 4.320 -0.001 0.000 0.238 131 A C 0.901 178.525 177.584 0.067 0.000 1.070 131 A CA 0.760 52.780 52.037 -0.028 0.000 0.770 131 A CB -0.460 18.512 19.000 -0.047 0.000 1.008 131 A HN 2.043 nan 8.150 nan 0.000 0.497 132 S N -0.163 115.639 115.700 0.170 0.000 2.790 132 S HA 0.747 5.216 4.470 -0.001 0.000 0.292 132 S C -0.001 174.743 174.600 0.240 0.000 1.197 132 S CA -0.161 58.155 58.200 0.193 0.000 0.851 132 S CB 0.246 63.566 63.200 0.201 0.000 1.217 132 S HN 0.950 nan 8.310 nan 0.000 0.526 133 T N 4.105 118.745 114.554 0.143 0.000 2.870 133 T HA 0.549 4.898 4.350 -0.001 0.000 0.300 133 T C -2.325 172.342 174.700 -0.056 0.000 0.989 133 T CA -0.510 61.636 62.100 0.076 0.000 1.139 133 T CB 0.597 69.493 68.868 0.048 0.000 0.920 133 T HN 0.510 nan 8.240 nan 0.000 0.537 134 P HA 0.338 nan 4.420 nan 0.000 0.274 134 P C -0.923 176.171 177.300 -0.342 0.000 1.237 134 P CA -0.802 61.906 63.100 -0.653 0.000 0.793 134 P CB 0.707 32.047 31.700 -0.601 0.000 0.977 135 L N 2.286 123.277 121.223 -0.386 0.000 2.296 135 L HA 0.435 4.775 4.340 -0.001 0.000 0.286 135 L C -0.694 176.058 176.870 -0.197 0.000 1.023 135 L CA -0.634 54.106 54.840 -0.166 0.000 0.812 135 L CB 1.091 43.135 42.059 -0.026 0.000 1.223 135 L HN 0.130 nan 8.230 nan 0.000 0.421 136 I N 5.758 126.266 120.570 -0.103 0.000 2.339 136 I HA 0.540 4.709 4.170 -0.001 0.000 0.290 136 I C 0.054 176.150 176.117 -0.035 0.000 0.994 136 I CA -0.624 60.627 61.300 -0.082 0.000 1.191 136 I CB 0.550 38.517 38.000 -0.056 0.000 1.343 136 I HN 0.559 nan 8.210 nan 0.000 0.458 137 L N 3.196 124.400 121.223 -0.031 0.000 2.388 137 L HA 0.534 4.873 4.340 -0.001 0.000 0.264 137 L C 0.263 177.133 176.870 -0.001 0.000 0.998 137 L CA -0.844 53.994 54.840 -0.002 0.000 0.817 137 L CB 2.251 44.318 42.059 0.014 0.000 1.338 137 L HN 0.596 nan 8.230 nan 0.000 0.414 138 E N 0.573 120.778 120.200 0.008 0.000 2.414 138 E HA -0.014 4.336 4.350 -0.001 0.000 0.263 138 E C 0.404 177.018 176.600 0.024 0.000 1.000 138 E CA -0.001 56.406 56.400 0.010 0.000 0.914 138 E CB 1.083 30.790 29.700 0.012 0.000 0.948 138 E HN 0.567 nan 8.360 nan 0.000 0.444 139 T N 2.438 117.008 114.554 0.027 0.000 2.720 139 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 139 T C 1.927 176.672 174.700 0.075 0.000 1.037 139 T CA 1.195 63.334 62.100 0.065 0.000 1.144 139 T CB 0.049 68.926 68.868 0.014 0.000 0.864 139 T HN 0.178 nan 8.240 nan 0.000 0.444 140 K N 0.747 121.171 120.400 0.040 0.000 2.063 140 K HA 0.006 4.325 4.320 -0.001 0.000 0.208 140 K C 2.224 178.842 176.600 0.029 0.000 1.048 140 K CA 0.739 57.044 56.287 0.031 0.000 0.928 140 K CB -1.015 31.494 32.500 0.016 0.000 0.713 140 K HN 0.291 nan 8.250 nan 0.000 0.442 141 L N 0.458 121.695 121.223 0.025 0.000 2.017 141 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 141 L C 2.199 179.082 176.870 0.022 0.000 1.073 141 L CA 1.646 56.496 54.840 0.016 0.000 0.745 141 L CB -0.351 41.720 42.059 0.019 0.000 0.894 141 L HN 0.184 nan 8.230 nan 0.000 0.432 142 L N -1.028 120.212 121.223 0.028 0.000 2.027 142 L HA -0.236 4.104 4.340 -0.001 0.000 0.206 142 L C 2.557 179.447 176.870 0.034 0.000 1.074 142 L CA 1.384 56.219 54.840 -0.008 0.000 0.745 142 L CB -0.476 41.469 42.059 -0.191 0.000 0.898 142 L HN 0.196 nan 8.230 nan 0.000 0.433 143 K N -0.129 120.335 120.400 0.107 0.000 2.160 143 K HA -0.252 4.068 4.320 -0.001 0.000 0.206 143 K C 2.152 178.783 176.600 0.052 0.000 1.047 143 K CA 1.448 57.802 56.287 0.113 0.000 0.930 143 K CB -0.061 32.502 32.500 0.106 0.000 0.720 143 K HN 0.183 nan 8.250 nan 0.000 0.450 144 K N 0.766 121.176 120.400 0.017 0.000 2.021 144 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 144 K C 2.085 178.648 176.600 -0.062 0.000 1.047 144 K CA 0.961 57.231 56.287 -0.029 0.000 0.943 144 K CB -0.016 32.456 32.500 -0.047 0.000 0.725 144 K HN -0.083 nan 8.250 nan 0.000 0.439 145 I N 1.729 122.267 120.570 -0.053 0.000 2.145 145 I HA -0.296 3.873 4.170 -0.001 0.000 0.244 145 I C 2.395 178.499 176.117 -0.021 0.000 1.075 145 I CA 1.479 62.738 61.300 -0.069 0.000 1.332 145 I CB -0.738 37.260 38.000 -0.003 0.000 1.033 145 I HN 0.304 nan 8.210 nan 0.000 0.410 146 I N 0.003 120.600 120.570 0.044 0.000 2.202 146 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 146 I C 2.429 178.605 176.117 0.100 0.000 1.091 146 I CA 1.549 62.901 61.300 0.087 0.000 1.368 146 I CB -0.655 37.405 38.000 0.101 0.000 1.058 146 I HN 0.294 nan 8.210 nan 0.000 0.410 147 N N 0.889 119.636 118.700 0.079 0.000 2.223 147 N HA -0.183 4.557 4.740 -0.001 0.000 0.185 147 N C 1.618 177.224 175.510 0.159 0.000 1.016 147 N CA 1.258 54.370 53.050 0.103 0.000 0.863 147 N CB -0.155 38.362 38.487 0.049 0.000 0.983 147 N HN 0.449 nan 8.380 nan 0.000 0.429 148 E N -1.139 119.091 120.200 0.049 0.000 2.358 148 E HA -0.034 4.315 4.350 -0.001 0.000 0.195 148 E C 1.295 178.048 176.600 0.255 0.000 1.010 148 E CA 1.173 57.603 56.400 0.049 0.000 0.856 148 E CB 0.250 29.635 29.700 -0.525 0.000 0.795 148 E HN 0.544 nan 8.360 nan 0.000 0.504 149 T N -3.619 111.007 114.554 0.121 0.000 3.177 149 T HA 0.278 4.628 4.350 -0.001 0.000 0.262 149 T C 2.083 176.689 174.700 -0.156 0.000 0.959 149 T CA 0.283 62.345 62.100 -0.063 0.000 0.996 149 T CB -0.128 68.681 68.868 -0.098 0.000 1.185 149 T HN 0.052 nan 8.240 nan 0.000 0.486 150 A N 2.031 124.868 122.820 0.029 0.000 1.986 150 A HA 0.030 4.349 4.320 -0.001 0.000 0.220 150 A C 1.972 179.578 177.584 0.037 0.000 1.171 150 A CA 1.967 54.040 52.037 0.060 0.000 0.640 150 A CB -1.341 17.744 19.000 0.140 0.000 0.811 150 A HN 0.832 nan 8.150 nan 0.000 0.451 151 F N -0.761 119.235 119.950 0.078 0.000 2.365 151 F HA 0.241 4.767 4.527 -0.001 0.000 0.300 151 F C 2.085 177.928 175.800 0.071 0.000 1.090 151 F CA 0.600 58.648 58.000 0.079 0.000 1.408 151 F CB -0.720 38.328 39.000 0.081 0.000 1.060 151 F HN 0.151 nan 8.300 nan 0.000 0.534 152 A N 1.242 123.511 122.820 -0.918 0.000 2.066 152 A HA 0.388 4.707 4.320 -0.001 0.000 0.218 152 A C 1.741 179.198 177.584 -0.213 0.000 1.157 152 A CA 0.479 52.165 52.037 -0.584 0.000 0.670 152 A CB -1.275 17.326 19.000 -0.666 0.000 0.804 152 A HN 0.516 nan 8.150 nan 0.000 0.453 153 A N 0.173 122.919 122.820 -0.123 0.000 2.483 153 A HA 0.442 4.762 4.320 -0.001 0.000 0.238 153 A C 0.846 178.442 177.584 0.021 0.000 1.070 153 A CA 0.503 52.534 52.037 -0.010 0.000 0.770 153 A CB -0.134 18.893 19.000 0.045 0.000 1.008 153 A HN 0.569 nan 8.150 nan 0.000 0.497 154 S N -0.203 115.514 115.700 0.028 0.000 2.589 154 S HA 0.288 4.758 4.470 -0.001 0.000 0.265 154 S C 1.356 175.995 174.600 0.066 0.000 1.342 154 S CA 0.395 58.623 58.200 0.047 0.000 1.005 154 S CB 0.314 63.529 63.200 0.025 0.000 0.909 154 S HN 1.300 nan 8.310 nan 0.000 0.555 155 T N 0.374 114.974 114.554 0.076 0.000 3.003 155 T HA 0.280 4.629 4.350 -0.001 0.000 0.261 155 T C 0.198 174.936 174.700 0.064 0.000 1.003 155 T CA -0.271 61.874 62.100 0.075 0.000 0.917 155 T CB -0.117 68.802 68.868 0.085 0.000 1.084 155 T HN 0.657 nan 8.240 nan 0.000 0.522 156 Q N 1.365 121.201 119.800 0.060 0.000 2.271 156 Q HA 0.366 4.705 4.340 -0.001 0.000 0.273 156 Q C 1.409 177.432 176.000 0.038 0.000 1.051 156 Q CA 0.402 56.235 55.803 0.049 0.000 0.901 156 Q CB 0.894 29.661 28.738 0.048 0.000 1.174 156 Q HN 0.693 nan 8.270 nan 0.000 0.385 157 E N 1.835 122.056 120.200 0.036 0.000 2.338 157 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 157 E C 1.860 178.473 176.600 0.021 0.000 1.007 157 E CA 1.199 57.617 56.400 0.030 0.000 0.849 157 E CB -0.328 29.390 29.700 0.030 0.000 0.774 157 E HN 0.765 nan 8.360 nan 0.000 0.506 158 S N -0.590 115.121 115.700 0.018 0.000 2.402 158 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 158 S C 1.577 176.178 174.600 0.001 0.000 1.030 158 S CA 1.335 59.541 58.200 0.011 0.000 1.003 158 S CB -0.102 63.104 63.200 0.011 0.000 0.813 158 S HN 0.468 nan 8.310 nan 0.000 0.477 159 R N 1.071 121.570 120.500 -0.003 0.000 2.585 159 R HA 0.363 4.702 4.340 -0.001 0.000 0.278 159 R C -2.489 173.805 176.300 -0.011 0.000 1.663 159 R CA -1.883 54.206 56.100 -0.018 0.000 1.592 159 R CB 0.886 31.161 30.300 -0.040 0.000 1.200 159 R HN 0.129 nan 8.270 nan 0.000 0.611 160 P HA -0.223 nan 4.420 nan 0.000 0.216 160 P C 1.100 178.422 177.300 0.037 0.000 1.157 160 P CA 0.944 64.059 63.100 0.025 0.000 0.880 160 P CB 0.191 31.907 31.700 0.027 0.000 0.791 161 I N -1.074 119.509 120.570 0.022 0.000 2.264 161 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 161 I C 1.898 178.070 176.117 0.091 0.000 1.111 161 I CA 1.516 62.849 61.300 0.056 0.000 1.382 161 I CB -0.636 37.368 38.000 0.006 0.000 1.060 161 I HN -0.154 nan 8.210 nan 0.000 0.418 162 L N -0.178 121.042 121.223 -0.005 0.000 2.465 162 L HA -0.088 4.252 4.340 -0.001 0.000 0.224 162 L C 2.133 179.049 176.870 0.077 0.000 1.145 162 L CA 1.224 56.066 54.840 0.004 0.000 0.834 162 L CB -1.160 40.845 42.059 -0.090 0.000 0.944 162 L HN 0.412 nan 8.230 nan 0.000 0.451 163 T N -3.201 111.401 114.554 0.080 0.000 3.118 163 T HA 0.102 4.451 4.350 -0.001 0.000 0.260 163 T C 0.921 175.693 174.700 0.120 0.000 1.139 163 T CA 0.366 62.520 62.100 0.089 0.000 1.085 163 T CB -0.146 68.768 68.868 0.077 0.000 0.934 163 T HN 0.280 nan 8.240 nan 0.000 0.518 164 G N 0.227 109.124 108.800 0.161 0.000 2.667 164 G HA2 0.598 4.557 3.960 -0.001 0.000 0.310 164 G HA3 0.598 4.557 3.960 -0.001 0.000 0.310 164 G C -1.326 173.694 174.900 0.200 0.000 1.259 164 G CA -0.771 44.437 45.100 0.180 0.000 1.019 164 G HN 0.252 nan 8.290 nan 0.000 0.496 165 V N 0.109 120.143 119.914 0.199 0.000 2.483 165 V HA 0.333 4.453 4.120 -0.001 0.000 0.295 165 V C -0.274 175.911 176.094 0.152 0.000 1.035 165 V CA -0.761 61.624 62.300 0.141 0.000 0.896 165 V CB 1.467 33.401 31.823 0.184 0.000 0.986 165 V HN 0.807 nan 8.190 nan 0.000 0.447 166 H N 4.217 123.102 119.070 -0.307 0.000 2.594 166 H HA 0.453 5.008 4.556 -0.001 0.000 0.304 166 H C -1.640 173.550 175.328 -0.231 0.000 1.068 166 H CA -0.639 55.160 56.048 -0.416 0.000 1.308 166 H CB 0.625 29.685 29.762 -1.168 0.000 1.409 166 H HN 0.516 nan 8.280 nan 0.000 0.460 167 F N 4.926 124.824 119.950 -0.087 0.000 2.402 167 F HA 0.271 4.798 4.527 -0.001 0.000 0.355 167 F C -0.592 175.147 175.800 -0.101 0.000 1.123 167 F CA -0.634 57.345 58.000 -0.036 0.000 1.021 167 F CB 1.579 40.715 39.000 0.225 0.000 1.160 167 F HN 0.230 nan 8.300 nan 0.000 0.451 168 V N 5.377 125.163 119.914 -0.213 0.000 2.483 168 V HA 0.404 4.523 4.120 -0.001 0.000 0.297 168 V C -0.918 174.896 176.094 -0.466 0.000 1.027 168 V CA -0.755 61.332 62.300 -0.355 0.000 0.855 168 V CB 1.885 33.459 31.823 -0.415 0.000 0.995 168 V HN 0.484 nan 8.190 nan 0.000 0.424 169 L N 5.745 126.474 121.223 -0.824 0.000 2.280 169 L HA 0.808 5.147 4.340 -0.001 0.000 0.287 169 L C 0.244 176.799 176.870 -0.525 0.000 1.023 169 L CA 0.511 54.887 54.840 -0.774 0.000 0.819 169 L CB 1.578 42.865 42.059 -1.287 0.000 1.212 169 L HN 0.842 nan 8.230 nan 0.000 0.420 170 S N 2.783 118.287 115.700 -0.326 0.000 2.599 170 S HA 0.560 5.029 4.470 -0.001 0.000 0.294 170 S C -0.406 174.108 174.600 -0.143 0.000 1.094 170 S CA -0.584 57.481 58.200 -0.225 0.000 0.931 170 S CB 1.768 64.872 63.200 -0.161 0.000 1.093 170 S HN 0.662 nan 8.310 nan 0.000 0.488 171 Q N 0.303 120.063 119.800 -0.067 0.000 2.481 171 Q HA -0.293 4.046 4.340 -0.001 0.000 0.272 171 Q C -0.175 175.912 176.000 0.146 0.000 1.157 171 Q CA 1.123 56.961 55.803 0.059 0.000 0.935 171 Q CB -2.535 26.209 28.738 0.011 0.000 1.338 171 Q HN 1.054 nan 8.270 nan 0.000 0.494 172 H N -1.937 117.076 119.070 -0.094 0.000 4.218 172 H HA -0.265 4.291 4.556 -0.001 0.000 0.175 172 H C 1.505 176.789 175.328 -0.073 0.000 0.884 172 H CA 2.342 58.343 56.048 -0.079 0.000 1.231 172 H CB -0.898 28.835 29.762 -0.048 0.000 1.025 172 H HN 0.730 nan 8.280 nan 0.000 0.371 173 K N -0.968 119.441 120.400 0.015 0.000 2.589 173 K HA 0.212 4.532 4.320 -0.001 0.000 0.218 173 K C -0.467 176.108 176.600 -0.042 0.000 1.468 173 K CA 0.331 56.615 56.287 -0.005 0.000 1.002 173 K CB 1.169 33.677 32.500 0.014 0.000 1.200 173 K HN 0.027 nan 8.250 nan 0.000 0.614 174 E N 1.854 122.011 120.200 -0.072 0.000 2.081 174 E HA 0.293 4.643 4.350 -0.001 0.000 0.281 174 E C -1.408 175.111 176.600 -0.135 0.000 0.986 174 E CA -0.696 55.654 56.400 -0.084 0.000 0.796 174 E CB 1.299 30.955 29.700 -0.072 0.000 1.085 174 E HN 0.323 nan 8.360 nan 0.000 0.398 175 L N 2.977 124.132 121.223 -0.113 0.000 2.287 175 L HA 0.531 4.870 4.340 -0.001 0.000 0.287 175 L C -0.326 176.461 176.870 -0.138 0.000 1.022 175 L CA -0.164 54.597 54.840 -0.131 0.000 0.814 175 L CB 1.155 43.186 42.059 -0.047 0.000 1.217 175 L HN 0.382 nan 8.230 nan 0.000 0.420 176 K N 3.032 123.314 120.400 -0.197 0.000 2.345 176 K HA 0.721 5.040 4.320 -0.001 0.000 0.255 176 K C -1.250 175.145 176.600 -0.341 0.000 0.934 176 K CA -0.406 55.747 56.287 -0.223 0.000 0.801 176 K CB 1.471 33.844 32.500 -0.212 0.000 1.137 176 K HN 0.757 nan 8.250 nan 0.000 0.424 177 T N -0.163 114.166 114.554 -0.375 0.000 2.848 177 T HA 0.608 4.958 4.350 -0.001 0.000 0.285 177 T C -0.771 173.713 174.700 -0.360 0.000 0.995 177 T CA -0.724 61.030 62.100 -0.577 0.000 0.970 177 T CB 1.413 69.775 68.868 -0.842 0.000 0.976 177 T HN 0.184 nan 8.240 nan 0.000 0.441 178 V N 1.297 121.013 119.914 -0.330 0.000 2.760 178 V HA 0.928 5.047 4.120 -0.001 0.000 0.309 178 V C -0.218 175.818 176.094 -0.096 0.000 1.077 178 V CA -1.044 61.164 62.300 -0.154 0.000 0.910 178 V CB 1.638 33.430 31.823 -0.051 0.000 1.008 178 V HN 1.404 nan 8.190 nan 0.000 0.424 179 A N 2.174 124.970 122.820 -0.041 0.000 2.449 179 A HA 0.959 5.278 4.320 -0.001 0.000 0.302 179 A C -0.571 177.006 177.584 -0.012 0.000 1.048 179 A CA -0.535 51.514 52.037 0.019 0.000 0.708 179 A CB 2.295 21.253 19.000 -0.070 0.000 1.274 179 A HN 0.891 nan 8.150 nan 0.000 0.410 180 T N -0.261 114.317 114.554 0.040 0.000 2.821 180 T HA 0.550 4.900 4.350 -0.001 0.000 0.306 180 T C -1.513 173.139 174.700 -0.080 0.000 1.313 180 T CA 0.188 62.250 62.100 -0.063 0.000 1.012 180 T CB 1.572 70.400 68.868 -0.067 0.000 1.298 180 T HN 0.826 nan 8.240 nan 0.000 0.502 181 D N 0.418 120.744 120.400 -0.123 0.000 2.582 181 D HA 0.313 4.952 4.640 -0.001 0.000 0.246 181 D C 0.714 176.884 176.300 -0.217 0.000 1.334 181 D CA 0.131 54.067 54.000 -0.107 0.000 0.805 181 D CB -0.149 40.635 40.800 -0.026 0.000 1.087 181 D HN 0.500 nan 8.370 nan 0.000 0.499 182 S N -0.610 114.930 115.700 -0.266 0.000 2.000 182 S HA -0.221 4.248 4.470 -0.001 0.000 0.243 182 S C 1.018 175.367 174.600 -0.419 0.000 1.092 182 S CA 1.057 59.032 58.200 -0.375 0.000 1.426 182 S CB -1.346 61.561 63.200 -0.489 0.000 1.779 182 S HN 0.544 nan 8.310 nan 0.000 0.565 183 H N 1.229 120.217 119.070 -0.137 0.000 2.506 183 H HA 0.306 4.862 4.556 -0.001 0.000 0.289 183 H C 1.054 176.189 175.328 -0.323 0.000 1.009 183 H CA 1.431 57.376 56.048 -0.171 0.000 1.303 183 H CB 0.387 30.067 29.762 -0.137 0.000 1.453 183 H HN 0.700 nan 8.280 nan 0.000 0.526 184 R N 0.050 120.373 120.500 -0.296 0.000 2.799 184 R HA 0.645 4.984 4.340 -0.001 0.000 0.270 184 R C -1.641 174.508 176.300 -0.251 0.000 1.010 184 R CA -0.872 55.022 56.100 -0.345 0.000 0.916 184 R CB 1.908 31.888 30.300 -0.533 0.000 1.228 184 R HN 0.060 nan 8.270 nan 0.000 0.469 185 L N -0.344 120.749 121.223 -0.216 0.000 2.466 185 L HA 0.765 5.104 4.340 -0.001 0.000 0.258 185 L C -1.385 175.393 176.870 -0.153 0.000 0.973 185 L CA -0.368 54.373 54.840 -0.165 0.000 0.826 185 L CB 2.632 44.623 42.059 -0.114 0.000 1.372 185 L HN 0.814 nan 8.230 nan 0.000 0.409 186 S N 2.647 118.261 115.700 -0.142 0.000 2.521 186 S HA 0.571 5.040 4.470 -0.001 0.000 0.295 186 S C -1.531 173.063 174.600 -0.011 0.000 1.098 186 S CA -0.430 57.734 58.200 -0.061 0.000 0.999 186 S CB 1.642 64.783 63.200 -0.100 0.000 1.034 186 S HN 0.739 nan 8.310 nan 0.000 0.483 187 Q N 2.940 122.782 119.800 0.069 0.000 2.263 187 Q HA 0.489 4.829 4.340 -0.001 0.000 0.266 187 Q C -1.799 174.289 176.000 0.146 0.000 1.002 187 Q CA -0.794 55.034 55.803 0.041 0.000 0.790 187 Q CB 1.295 30.035 28.738 0.002 0.000 1.272 187 Q HN 0.431 nan 8.270 nan 0.000 0.435 188 K N 3.054 123.474 120.400 0.033 0.000 2.292 188 K HA 0.476 4.796 4.320 -0.001 0.000 0.257 188 K C -1.625 174.940 176.600 -0.059 0.000 0.940 188 K CA -0.286 56.006 56.287 0.009 0.000 0.811 188 K CB 1.449 33.862 32.500 -0.145 0.000 1.120 188 K HN 0.445 nan 8.250 nan 0.000 0.428 189 K N 3.857 124.243 120.400 -0.024 0.000 2.270 189 K HA 0.577 4.897 4.320 -0.001 0.000 0.255 189 K C -0.898 175.680 176.600 -0.037 0.000 0.936 189 K CA -0.673 55.586 56.287 -0.047 0.000 0.809 189 K CB 1.402 33.882 32.500 -0.032 0.000 1.131 189 K HN 0.438 nan 8.250 nan 0.000 0.427 190 L N 0.825 122.021 121.223 -0.046 0.000 2.327 190 L HA 0.532 4.872 4.340 -0.001 0.000 0.258 190 L C -0.596 176.256 176.870 -0.030 0.000 1.024 190 L CA -0.971 53.850 54.840 -0.031 0.000 0.825 190 L CB 2.657 44.702 42.059 -0.025 0.000 1.386 190 L HN 0.554 nan 8.230 nan 0.000 0.417 191 T N 2.276 116.819 114.554 -0.019 0.000 2.779 191 T HA 0.537 4.886 4.350 -0.001 0.000 0.280 191 T C -0.180 174.516 174.700 -0.006 0.000 0.987 191 T CA -0.476 61.614 62.100 -0.016 0.000 0.966 191 T CB 0.966 69.827 68.868 -0.012 0.000 0.933 191 T HN 0.225 nan 8.240 nan 0.000 0.442 192 L N 2.552 123.774 121.223 -0.003 0.000 2.417 192 L HA 0.404 4.743 4.340 -0.001 0.000 0.268 192 L C 2.043 178.918 176.870 0.008 0.000 1.158 192 L CA -0.429 54.416 54.840 0.009 0.000 0.819 192 L CB 0.199 42.270 42.059 0.019 0.000 1.112 192 L HN 0.907 nan 8.230 nan 0.000 0.458 193 E N 2.085 122.290 120.200 0.009 0.000 2.150 193 E HA -0.036 4.314 4.350 -0.001 0.000 0.193 193 E C 1.013 177.618 176.600 0.009 0.000 0.985 193 E CA 1.668 58.073 56.400 0.007 0.000 0.814 193 E CB -0.315 29.389 29.700 0.006 0.000 0.752 193 E HN 0.627 nan 8.360 nan 0.000 0.466 194 K N 1.474 121.883 120.400 0.015 0.000 2.182 194 K HA 0.522 4.841 4.320 -0.001 0.000 0.262 194 K C -0.261 176.359 176.600 0.033 0.000 0.957 194 K CA -0.647 55.651 56.287 0.019 0.000 0.842 194 K CB 0.593 33.104 32.500 0.018 0.000 1.099 194 K HN 0.264 nan 8.250 nan 0.000 0.438 195 N N 1.104 119.827 118.700 0.038 0.000 2.458 195 N HA 0.429 5.169 4.740 -0.001 0.000 0.258 195 N C 0.126 175.695 175.510 0.097 0.000 1.219 195 N CA 0.845 53.941 53.050 0.077 0.000 0.902 195 N CB 1.190 39.708 38.487 0.052 0.000 1.076 195 N HN 1.022 nan 8.380 nan 0.000 0.455 196 S N 0.456 116.230 115.700 0.122 0.000 2.685 196 S HA 0.505 4.974 4.470 -0.001 0.000 0.282 196 S C -0.956 173.668 174.600 0.041 0.000 1.159 196 S CA -0.927 57.331 58.200 0.097 0.000 0.833 196 S CB 0.770 64.024 63.200 0.090 0.000 1.151 196 S HN 0.367 nan 8.310 nan 0.000 0.485 197 D N 2.286 122.698 120.400 0.019 0.000 2.389 197 D HA 0.412 5.052 4.640 -0.001 0.000 0.247 197 D C -0.559 175.638 176.300 -0.171 0.000 1.128 197 D CA 0.261 54.199 54.000 -0.103 0.000 0.884 197 D CB 0.583 41.377 40.800 -0.011 0.000 1.194 197 D HN 0.373 nan 8.370 nan 0.000 0.441 198 D N 0.906 121.086 120.400 -0.367 0.000 2.400 198 D HA 0.325 4.965 4.640 -0.001 0.000 0.238 198 D C -0.037 176.100 176.300 -0.271 0.000 1.157 198 D CA 0.368 54.122 54.000 -0.410 0.000 0.889 198 D CB 0.290 40.862 40.800 -0.380 0.000 1.199 198 D HN 0.290 nan 8.370 nan 0.000 0.436 199 F N -1.596 118.160 119.950 -0.324 0.000 2.741 199 F HA 0.513 5.039 4.527 -0.001 0.000 0.313 199 F C -1.581 174.071 175.800 -0.245 0.000 1.153 199 F CA -1.147 56.615 58.000 -0.398 0.000 0.931 199 F CB 1.623 40.112 39.000 -0.851 0.000 1.335 199 F HN 0.033 nan 8.300 nan 0.000 0.460 200 D N 1.663 122.148 120.400 0.143 0.000 2.470 200 D HA 0.527 5.166 4.640 -0.001 0.000 0.233 200 D C -1.637 174.798 176.300 0.225 0.000 1.372 200 D CA -0.040 54.058 54.000 0.164 0.000 0.994 200 D CB 2.045 42.908 40.800 0.105 0.000 1.377 200 D HN 0.934 nan 8.370 nan 0.000 0.586 201 V N 0.134 120.242 119.914 0.323 0.000 3.159 201 V HA 0.804 4.924 4.120 -0.001 0.000 0.308 201 V C -1.042 175.250 176.094 0.330 0.000 1.190 201 V CA -0.796 61.664 62.300 0.268 0.000 1.037 201 V CB 2.180 34.133 31.823 0.217 0.000 1.060 201 V HN 0.183 nan 8.190 nan 0.000 0.437 202 V N 2.684 122.733 119.914 0.226 0.000 2.409 202 V HA 0.535 4.654 4.120 -0.001 0.000 0.290 202 V C -0.395 175.815 176.094 0.193 0.000 1.017 202 V CA -0.204 62.222 62.300 0.210 0.000 0.841 202 V CB 1.153 33.064 31.823 0.146 0.000 1.003 202 V HN 0.773 nan 8.190 nan 0.000 0.426 203 I N 6.585 127.293 120.570 0.229 0.000 2.321 203 I HA 0.385 4.554 4.170 -0.001 0.000 0.291 203 I C -2.292 173.940 176.117 0.191 0.000 0.998 203 I CA -2.144 59.261 61.300 0.176 0.000 1.227 203 I CB 1.894 39.958 38.000 0.107 0.000 1.368 203 I HN 0.352 nan 8.210 nan 0.000 0.466 204 P HA -0.051 nan 4.420 nan 0.000 0.263 204 P C 0.683 178.081 177.300 0.163 0.000 1.175 204 P CA 0.216 63.407 63.100 0.150 0.000 0.761 204 P CB 0.580 32.358 31.700 0.130 0.000 0.794 205 S N 3.755 119.545 115.700 0.150 0.000 2.383 205 S HA -0.208 4.262 4.470 -0.001 0.000 0.227 205 S C 1.870 176.558 174.600 0.147 0.000 1.026 205 S CA 0.772 59.061 58.200 0.148 0.000 0.981 205 S CB -0.686 62.590 63.200 0.126 0.000 0.818 205 S HN 0.363 nan 8.310 nan 0.000 0.472 206 R N 1.360 121.942 120.500 0.137 0.000 2.117 206 R HA -0.076 4.264 4.340 -0.001 0.000 0.243 206 R C 2.268 178.673 176.300 0.176 0.000 1.143 206 R CA 1.781 57.964 56.100 0.138 0.000 0.968 206 R CB -0.552 29.819 30.300 0.118 0.000 0.863 206 R HN 0.484 nan 8.270 nan 0.000 0.444 207 S N 0.443 116.263 115.700 0.201 0.000 2.383 207 S HA -0.063 4.406 4.470 -0.001 0.000 0.227 207 S C 1.788 176.581 174.600 0.322 0.000 1.026 207 S CA 0.956 59.334 58.200 0.297 0.000 0.981 207 S CB -0.091 63.280 63.200 0.285 0.000 0.818 207 S HN 0.276 nan 8.310 nan 0.000 0.472 208 L N 1.011 122.360 121.223 0.210 0.000 2.056 208 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 208 L C 2.686 179.654 176.870 0.165 0.000 1.078 208 L CA 0.871 55.795 54.840 0.141 0.000 0.749 208 L CB -0.405 41.730 42.059 0.126 0.000 0.901 208 L HN 0.157 nan 8.230 nan 0.000 0.433 209 R N 0.079 120.674 120.500 0.158 0.000 2.105 209 R HA -0.185 4.154 4.340 -0.001 0.000 0.239 209 R C 2.077 178.443 176.300 0.111 0.000 1.135 209 R CA 1.220 57.398 56.100 0.130 0.000 0.967 209 R CB -0.458 29.914 30.300 0.119 0.000 0.861 209 R HN 0.306 nan 8.270 nan 0.000 0.442 210 E N -0.001 120.291 120.200 0.154 0.000 2.158 210 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 210 E C 1.546 178.115 176.600 -0.051 0.000 0.982 210 E CA 0.346 56.828 56.400 0.136 0.000 0.823 210 E CB -0.322 29.546 29.700 0.280 0.000 0.766 210 E HN 0.218 nan 8.360 nan 0.000 0.468 211 F N 0.622 120.391 119.950 -0.301 0.000 2.120 211 F HA -0.248 4.279 4.527 -0.001 0.000 0.300 211 F C 2.119 177.740 175.800 -0.298 0.000 1.095 211 F CA 1.717 59.293 58.000 -0.707 0.000 1.249 211 F CB -0.452 38.109 39.000 -0.733 0.000 0.995 211 F HN -0.078 nan 8.300 nan 0.000 0.480 212 S N 0.202 115.880 115.700 -0.038 0.000 2.399 212 S HA -0.097 4.373 4.470 -0.001 0.000 0.231 212 S C 2.203 176.702 174.600 -0.168 0.000 1.022 212 S CA 0.955 59.116 58.200 -0.065 0.000 0.983 212 S CB -0.654 62.594 63.200 0.081 0.000 0.803 212 S HN 0.573 nan 8.310 nan 0.000 0.480 213 A N 0.554 123.278 122.820 -0.159 0.000 1.975 213 A HA 0.117 4.436 4.320 -0.001 0.000 0.215 213 A C 2.219 179.656 177.584 -0.245 0.000 1.170 213 A CA 0.702 52.652 52.037 -0.146 0.000 0.656 213 A CB -0.488 18.466 19.000 -0.077 0.000 0.821 213 A HN 0.331 nan 8.150 nan 0.000 0.449 214 V N -1.139 118.534 119.914 -0.402 0.000 2.427 214 V HA -0.085 4.034 4.120 -0.001 0.000 0.248 214 V C 0.451 176.081 176.094 -0.773 0.000 1.051 214 V CA 1.003 62.937 62.300 -0.609 0.000 1.048 214 V CB -0.678 30.638 31.823 -0.846 0.000 0.666 214 V HN 0.480 nan 8.190 nan 0.000 0.456 215 F N 1.419 121.039 119.950 -0.551 0.000 2.309 215 F HA 0.352 4.879 4.527 -0.001 0.000 0.366 215 F C 1.036 176.639 175.800 -0.328 0.000 1.104 215 F CA -0.864 56.842 58.000 -0.489 0.000 1.179 215 F CB 0.102 38.628 39.000 -0.789 0.000 1.437 215 F HN 0.004 nan 8.300 nan 0.000 0.528 216 T N -2.295 112.200 114.554 -0.099 0.000 2.766 216 T HA 0.065 4.415 4.350 -0.001 0.000 0.295 216 T C 0.859 175.543 174.700 -0.026 0.000 1.024 216 T CA -0.723 61.337 62.100 -0.067 0.000 1.018 216 T CB 0.975 69.803 68.868 -0.067 0.000 1.002 216 T HN 0.363 nan 8.240 nan 0.000 0.532 217 D N 0.448 120.835 120.400 -0.022 0.000 2.363 217 D HA -0.026 4.614 4.640 -0.001 0.000 0.220 217 D C 1.571 177.870 176.300 -0.001 0.000 0.994 217 D CA 0.486 54.481 54.000 -0.008 0.000 0.890 217 D CB -0.192 40.603 40.800 -0.008 0.000 0.906 217 D HN 0.750 nan 8.370 nan 0.000 0.530 218 D N 0.223 120.622 120.400 -0.002 0.000 2.312 218 D HA -0.118 4.521 4.640 -0.001 0.000 0.211 218 D C 0.803 177.112 176.300 0.015 0.000 0.964 218 D CA 0.108 54.111 54.000 0.005 0.000 0.877 218 D CB -0.187 40.613 40.800 0.001 0.000 0.924 218 D HN 0.225 nan 8.370 nan 0.000 0.515 219 I N 1.489 122.074 120.570 0.025 0.000 2.269 219 I HA 0.079 4.249 4.170 -0.001 0.000 0.293 219 I C 1.156 177.285 176.117 0.020 0.000 1.106 219 I CA -0.264 61.061 61.300 0.041 0.000 1.248 219 I CB 0.806 38.866 38.000 0.101 0.000 1.444 219 I HN -0.201 nan 8.210 nan 0.000 0.497 220 E N 2.802 123.011 120.200 0.014 0.000 2.107 220 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 220 E C 0.768 177.369 176.600 0.001 0.000 0.982 220 E CA 1.081 57.486 56.400 0.008 0.000 0.809 220 E CB 0.218 29.923 29.700 0.008 0.000 0.756 220 E HN 0.749 nan 8.360 nan 0.000 0.459 221 T N -2.550 112.001 114.554 -0.005 0.000 2.887 221 T HA 0.609 4.958 4.350 -0.001 0.000 0.292 221 T C -0.818 173.854 174.700 -0.046 0.000 1.087 221 T CA -0.952 61.137 62.100 -0.019 0.000 1.009 221 T CB 2.181 71.041 68.868 -0.013 0.000 1.203 221 T HN -0.082 nan 8.240 nan 0.000 0.518 222 V N 0.257 120.132 119.914 -0.065 0.000 2.841 222 V HA 0.526 4.645 4.120 -0.001 0.000 0.310 222 V C -1.027 175.017 176.094 -0.082 0.000 1.090 222 V CA -0.796 61.448 62.300 -0.093 0.000 0.930 222 V CB 2.091 33.781 31.823 -0.222 0.000 1.014 222 V HN 1.086 nan 8.190 nan 0.000 0.425 223 E N 5.083 125.238 120.200 -0.075 0.000 2.313 223 E HA 0.516 4.865 4.350 -0.001 0.000 0.276 223 E C -0.938 175.464 176.600 -0.329 0.000 1.031 223 E CA -0.199 56.081 56.400 -0.201 0.000 0.857 223 E CB 1.622 31.259 29.700 -0.105 0.000 1.040 223 E HN 0.518 nan 8.360 nan 0.000 0.408 224 I N 3.289 123.475 120.570 -0.639 0.000 2.509 224 I HA 0.377 4.546 4.170 -0.001 0.000 0.293 224 I C -0.896 174.550 176.117 -1.119 0.000 1.020 224 I CA -0.714 60.094 61.300 -0.819 0.000 1.088 224 I CB 0.983 38.480 38.000 -0.838 0.000 1.267 224 I HN 0.375 nan 8.210 nan 0.000 0.430 225 F N 4.889 124.396 119.950 -0.739 0.000 2.540 225 F HA 0.531 5.058 4.527 -0.001 0.000 0.317 225 F C -0.586 174.790 175.800 -0.706 0.000 1.104 225 F CA -0.570 57.107 58.000 -0.538 0.000 0.913 225 F CB 1.695 40.521 39.000 -0.290 0.000 1.170 225 F HN 0.131 nan 8.300 nan 0.000 0.450 226 F N 2.067 121.976 119.950 -0.068 0.000 2.427 226 F HA 0.758 5.284 4.527 -0.001 0.000 0.346 226 F C 0.368 176.148 175.800 -0.033 0.000 1.120 226 F CA -0.638 57.287 58.000 -0.125 0.000 1.033 226 F CB 1.380 40.267 39.000 -0.189 0.000 1.126 226 F HN 0.567 nan 8.300 nan 0.000 0.462 227 A N 2.043 124.944 122.820 0.136 0.000 2.392 227 A HA 0.490 4.809 4.320 -0.001 0.000 0.283 227 A C 0.512 178.158 177.584 0.103 0.000 1.197 227 A CA -0.611 51.489 52.037 0.104 0.000 0.895 227 A CB 0.610 19.650 19.000 0.066 0.000 1.400 227 A HN 0.590 nan 8.150 nan 0.000 0.461 228 N N -0.383 118.360 118.700 0.071 0.000 2.376 228 N HA -0.127 4.613 4.740 -0.001 0.000 0.177 228 N C 1.627 177.171 175.510 0.057 0.000 1.024 228 N CA 1.319 54.406 53.050 0.062 0.000 0.893 228 N CB -0.325 38.189 38.487 0.044 0.000 0.980 228 N HN 0.838 nan 8.380 nan 0.000 0.439 229 N N 0.123 118.852 118.700 0.048 0.000 2.402 229 N HA -0.011 4.728 4.740 -0.001 0.000 0.174 229 N C 0.612 176.149 175.510 0.045 0.000 1.027 229 N CA 0.425 53.499 53.050 0.040 0.000 0.891 229 N CB -0.181 38.321 38.487 0.025 0.000 1.016 229 N HN 0.788 nan 8.380 nan 0.000 0.439 230 Q N -1.141 118.689 119.800 0.050 0.000 2.693 230 Q HA 0.609 4.948 4.340 -0.001 0.000 0.306 230 Q C -1.619 174.394 176.000 0.020 0.000 0.969 230 Q CA -1.094 54.740 55.803 0.051 0.000 0.757 230 Q CB 1.764 30.542 28.738 0.067 0.000 1.494 230 Q HN 0.303 nan 8.270 nan 0.000 0.459 231 I N 0.884 121.444 120.570 -0.017 0.000 2.722 231 I HA 0.460 4.629 4.170 -0.001 0.000 0.292 231 I C -2.271 173.709 176.117 -0.228 0.000 1.267 231 I CA -1.180 59.990 61.300 -0.217 0.000 1.036 231 I CB 2.284 40.072 38.000 -0.354 0.000 1.281 231 I HN 0.753 nan 8.210 nan 0.000 0.423 232 L N 7.734 128.746 121.223 -0.351 0.000 2.305 232 L HA 0.632 4.971 4.340 -0.001 0.000 0.284 232 L C -1.761 174.903 176.870 -0.343 0.000 1.013 232 L CA 0.093 54.734 54.840 -0.332 0.000 0.819 232 L CB 1.273 43.096 42.059 -0.392 0.000 1.227 232 L HN 0.390 nan 8.230 nan 0.000 0.417 233 F N 4.764 124.728 119.950 0.022 0.000 2.415 233 F HA 0.617 5.143 4.527 -0.001 0.000 0.348 233 F C 0.392 176.263 175.800 0.119 0.000 1.119 233 F CA -0.386 57.633 58.000 0.032 0.000 1.069 233 F CB 1.179 40.244 39.000 0.108 0.000 1.124 233 F HN 0.426 nan 8.300 nan 0.000 0.472 234 R N 2.053 122.680 120.500 0.212 0.000 2.532 234 R HA 0.545 4.884 4.340 -0.001 0.000 0.297 234 R C -0.464 175.940 176.300 0.172 0.000 0.984 234 R CA -0.350 55.881 56.100 0.219 0.000 0.884 234 R CB 1.545 31.953 30.300 0.181 0.000 1.182 234 R HN 0.870 nan 8.270 nan 0.000 0.442 235 S N 1.963 117.812 115.700 0.249 0.000 2.677 235 S HA 0.354 4.823 4.470 -0.001 0.000 0.290 235 S C 1.369 176.059 174.600 0.151 0.000 1.124 235 S CA 0.048 58.360 58.200 0.187 0.000 1.017 235 S CB 0.972 64.337 63.200 0.276 0.000 1.215 235 S HN 0.656 nan 8.310 nan 0.000 0.524 236 E N 0.700 120.975 120.200 0.125 0.000 2.106 236 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 236 E C 1.435 178.114 176.600 0.132 0.000 0.984 236 E CA 1.767 58.231 56.400 0.107 0.000 0.806 236 E CB -0.881 28.875 29.700 0.093 0.000 0.750 236 E HN 0.647 nan 8.360 nan 0.000 0.458 237 N N -1.506 117.286 118.700 0.155 0.000 2.317 237 N HA 0.232 4.971 4.740 -0.001 0.000 0.199 237 N C -0.042 175.573 175.510 0.175 0.000 1.145 237 N CA -0.020 53.151 53.050 0.201 0.000 0.882 237 N CB 1.194 39.780 38.487 0.166 0.000 1.113 237 N HN 0.374 nan 8.380 nan 0.000 0.486 238 I N 0.944 121.603 120.570 0.149 0.000 2.377 238 I HA 0.265 4.434 4.170 -0.001 0.000 0.293 238 I C -0.370 175.868 176.117 0.202 0.000 0.987 238 I CA -0.344 61.029 61.300 0.122 0.000 1.185 238 I CB 1.821 39.805 38.000 -0.026 0.000 1.341 238 I HN -0.259 nan 8.210 nan 0.000 0.455 239 S N 6.041 121.845 115.700 0.172 0.000 2.449 239 S HA 0.503 4.973 4.470 -0.001 0.000 0.310 239 S C -0.848 173.876 174.600 0.206 0.000 1.096 239 S CA -0.423 57.860 58.200 0.137 0.000 1.095 239 S CB 1.055 64.291 63.200 0.060 0.000 1.007 239 S HN 0.407 nan 8.310 nan 0.000 0.474 240 F N 4.147 124.142 119.950 0.075 0.000 2.445 240 F HA 0.540 5.067 4.527 -0.001 0.000 0.348 240 F C -1.535 174.331 175.800 0.111 0.000 1.125 240 F CA -0.786 57.330 58.000 0.193 0.000 0.983 240 F CB 0.559 39.825 39.000 0.444 0.000 1.198 240 F HN 0.509 nan 8.300 nan 0.000 0.436 241 Y N 3.557 123.749 120.300 -0.180 0.000 2.341 241 Y HA 0.523 5.072 4.550 -0.001 0.000 0.337 241 Y C 0.438 176.177 175.900 -0.269 0.000 1.014 241 Y CA -0.596 57.429 58.100 -0.125 0.000 1.111 241 Y CB 2.079 40.486 38.460 -0.088 0.000 1.194 241 Y HN 0.534 nan 8.280 nan 0.000 0.462 242 T N 3.929 118.525 114.554 0.071 0.000 2.900 242 T HA 0.483 4.832 4.350 -0.001 0.000 0.295 242 T C -0.750 173.998 174.700 0.080 0.000 1.044 242 T CA -1.042 61.091 62.100 0.055 0.000 0.995 242 T CB 0.741 69.716 68.868 0.179 0.000 1.072 242 T HN 0.795 nan 8.240 nan 0.000 0.473 243 R N 3.792 124.328 120.500 0.060 0.000 2.560 243 R HA 0.639 4.978 4.340 -0.001 0.000 0.270 243 R C -0.759 175.585 176.300 0.073 0.000 1.074 243 R CA -0.737 55.397 56.100 0.056 0.000 1.140 243 R CB 0.508 30.830 30.300 0.036 0.000 1.073 243 R HN 0.489 nan 8.270 nan 0.000 0.527 244 L N 2.565 123.829 121.223 0.068 0.000 2.334 244 L HA 0.383 4.722 4.340 -0.001 0.000 0.275 244 L C -0.151 176.766 176.870 0.078 0.000 1.036 244 L CA -1.188 53.701 54.840 0.082 0.000 0.807 244 L CB 1.674 43.782 42.059 0.082 0.000 1.231 244 L HN 0.526 nan 8.230 nan 0.000 0.438 245 L N 2.697 123.976 121.223 0.093 0.000 2.315 245 L HA 0.306 4.645 4.340 -0.001 0.000 0.283 245 L C 0.711 177.628 176.870 0.078 0.000 1.089 245 L CA -0.057 54.834 54.840 0.085 0.000 0.833 245 L CB 0.796 42.918 42.059 0.104 0.000 1.170 245 L HN 0.749 nan 8.230 nan 0.000 0.442 246 E N 2.607 122.843 120.200 0.059 0.000 2.283 246 E HA 0.757 5.107 4.350 -0.001 0.000 0.267 246 E C 0.342 176.965 176.600 0.039 0.000 1.045 246 E CA -0.006 56.423 56.400 0.049 0.000 0.884 246 E CB 1.693 31.415 29.700 0.038 0.000 1.106 246 E HN 0.925 nan 8.360 nan 0.000 0.408 247 G N 0.685 109.504 108.800 0.032 0.000 2.355 247 G HA2 0.042 4.002 3.960 -0.001 0.000 0.619 247 G HA3 0.042 4.002 3.960 -0.001 0.000 0.619 247 G C -1.121 173.788 174.900 0.015 0.000 1.337 247 G CA -0.488 44.623 45.100 0.018 0.000 0.993 247 G HN 0.768 nan 8.290 nan 0.000 0.599 248 N N 0.123 118.822 118.700 -0.003 0.000 2.414 248 N HA 0.388 5.128 4.740 -0.001 0.000 0.256 248 N C -0.685 174.808 175.510 -0.030 0.000 1.029 248 N CA -0.155 52.889 53.050 -0.009 0.000 0.948 248 N CB 1.577 40.054 38.487 -0.015 0.000 1.102 248 N HN 0.527 nan 8.380 nan 0.000 0.496 249 Y N 3.116 123.303 120.300 -0.187 0.000 2.304 249 Y HA 0.271 4.820 4.550 -0.001 0.000 0.327 249 Y C -1.832 173.974 175.900 -0.156 0.000 1.209 249 Y CA -1.491 56.459 58.100 -0.250 0.000 1.299 249 Y CB 0.531 38.624 38.460 -0.611 0.000 1.249 249 Y HN 0.458 nan 8.280 nan 0.000 0.519 250 P HA 0.013 nan 4.420 nan 0.000 0.271 250 P C -1.200 176.110 177.300 0.017 0.000 1.218 250 P CA -0.192 62.803 63.100 -0.176 0.000 0.780 250 P CB 0.502 32.036 31.700 -0.276 0.000 0.901 251 D N 1.306 121.719 120.400 0.022 0.000 2.385 251 D HA -0.016 4.624 4.640 -0.001 0.000 0.260 251 D C 0.860 177.190 176.300 0.049 0.000 1.326 251 D CA 0.224 54.259 54.000 0.059 0.000 1.023 251 D CB -0.134 40.683 40.800 0.028 0.000 1.083 251 D HN 0.284 nan 8.370 nan 0.000 0.517 252 T N -0.293 114.321 114.554 0.100 0.000 3.067 252 T HA -0.077 4.272 4.350 -0.001 0.000 0.261 252 T C 1.218 175.940 174.700 0.037 0.000 1.110 252 T CA 0.180 62.323 62.100 0.071 0.000 1.113 252 T CB 0.183 69.133 68.868 0.138 0.000 0.917 252 T HN 0.182 nan 8.240 nan 0.000 0.499 253 D N 2.119 122.541 120.400 0.036 0.000 2.144 253 D HA -0.046 4.594 4.640 -0.001 0.000 0.199 253 D C 2.641 178.944 176.300 0.004 0.000 0.984 253 D CA 1.562 55.570 54.000 0.014 0.000 0.834 253 D CB -0.335 40.471 40.800 0.010 0.000 0.955 253 D HN 0.591 nan 8.370 nan 0.000 0.465 254 R N 0.838 121.340 120.500 0.004 0.000 2.285 254 R HA 0.022 4.361 4.340 -0.001 0.000 0.213 254 R C 2.290 178.583 176.300 -0.011 0.000 1.068 254 R CA 0.540 56.637 56.100 -0.005 0.000 1.004 254 R CB -1.447 28.850 30.300 -0.006 0.000 0.873 254 R HN 0.301 nan 8.270 nan 0.000 0.467 255 L N -0.366 120.852 121.223 -0.010 0.000 2.446 255 L HA 0.299 4.639 4.340 -0.001 0.000 0.219 255 L C 0.423 177.286 176.870 -0.011 0.000 1.116 255 L CA 0.031 54.861 54.840 -0.016 0.000 0.844 255 L CB 0.012 42.057 42.059 -0.024 0.000 0.970 255 L HN 0.200 nan 8.230 nan 0.000 0.457 256 I N 2.748 123.315 120.570 -0.005 0.000 2.379 256 I HA 0.135 4.304 4.170 -0.001 0.000 0.290 256 I C -1.638 174.479 176.117 0.001 0.000 1.063 256 I CA -1.580 59.726 61.300 0.009 0.000 1.351 256 I CB 0.621 38.630 38.000 0.014 0.000 1.410 256 I HN -0.052 nan 8.210 nan 0.000 0.505 257 P HA 0.292 nan 4.420 nan 0.000 0.278 257 P C 0.114 177.310 177.300 -0.174 0.000 1.266 257 P CA -0.308 62.728 63.100 -0.107 0.000 0.807 257 P CB 1.508 33.119 31.700 -0.147 0.000 1.094 258 T N -5.189 109.151 114.554 -0.357 0.000 3.115 258 T HA 0.205 4.554 4.350 -0.001 0.000 0.256 258 T C 0.748 175.127 174.700 -0.535 0.000 0.970 258 T CA 0.543 62.465 62.100 -0.296 0.000 1.010 258 T CB -1.109 67.693 68.868 -0.109 0.000 1.151 258 T HN 0.511 nan 8.240 nan 0.000 0.479 259 D N 0.948 121.025 120.400 -0.538 0.000 2.304 259 D HA 0.584 5.224 4.640 -0.001 0.000 0.250 259 D C -0.856 175.025 176.300 -0.699 0.000 1.107 259 D CA -0.257 53.498 54.000 -0.408 0.000 0.885 259 D CB 0.239 40.922 40.800 -0.196 0.000 1.192 259 D HN 0.335 nan 8.370 nan 0.000 0.436 260 F N 0.346 120.322 119.950 0.043 0.000 2.603 260 F HA 0.462 4.988 4.527 -0.001 0.000 0.317 260 F C 1.010 176.849 175.800 0.064 0.000 1.066 260 F CA -1.164 56.875 58.000 0.065 0.000 0.941 260 F CB 2.538 41.578 39.000 0.067 0.000 1.291 260 F HN 0.395 nan 8.300 nan 0.000 0.472 261 N N 0.082 118.955 118.700 0.289 0.000 2.177 261 N HA 0.163 4.902 4.740 -0.001 0.000 0.218 261 N C -0.815 174.787 175.510 0.154 0.000 1.182 261 N CA 0.251 53.403 53.050 0.170 0.000 0.882 261 N CB 1.374 39.934 38.487 0.122 0.000 1.052 261 N HN 0.514 nan 8.380 nan 0.000 0.519 262 T N 0.300 114.981 114.554 0.211 0.000 3.393 262 T HA 0.225 4.574 4.350 -0.001 0.000 0.359 262 T C -0.733 174.094 174.700 0.211 0.000 1.380 262 T CA -0.668 61.531 62.100 0.165 0.000 1.132 262 T CB 2.125 71.058 68.868 0.109 0.000 1.284 262 T HN 0.141 nan 8.240 nan 0.000 0.477 263 T N 0.736 115.359 114.554 0.115 0.000 2.906 263 T HA 0.904 5.254 4.350 -0.001 0.000 0.295 263 T C -0.901 173.821 174.700 0.037 0.000 1.061 263 T CA -0.841 61.298 62.100 0.066 0.000 1.000 263 T CB 1.232 70.085 68.868 -0.024 0.000 1.103 263 T HN 0.545 nan 8.240 nan 0.000 0.486 264 I N 1.316 121.898 120.570 0.021 0.000 2.656 264 I HA 0.429 4.598 4.170 -0.001 0.000 0.292 264 I C -0.695 175.271 176.117 -0.251 0.000 1.144 264 I CA -0.917 60.285 61.300 -0.163 0.000 1.038 264 I CB 2.932 40.821 38.000 -0.185 0.000 1.244 264 I HN 0.698 nan 8.210 nan 0.000 0.420 265 T N 5.269 119.596 114.554 -0.378 0.000 2.809 265 T HA 0.583 4.932 4.350 -0.001 0.000 0.296 265 T C -0.670 173.853 174.700 -0.296 0.000 1.015 265 T CA -0.346 61.623 62.100 -0.219 0.000 0.954 265 T CB 0.299 69.099 68.868 -0.115 0.000 0.950 265 T HN 0.118 nan 8.240 nan 0.000 0.450 266 F N 2.080 122.032 119.950 0.003 0.000 2.470 266 F HA 0.416 4.942 4.527 -0.001 0.000 0.329 266 F C 0.985 176.789 175.800 0.007 0.000 1.072 266 F CA -1.269 56.737 58.000 0.010 0.000 0.989 266 F CB 0.997 40.008 39.000 0.019 0.000 1.193 266 F HN 0.374 nan 8.300 nan 0.000 0.481 267 N N 1.345 120.176 118.700 0.219 0.000 2.468 267 N HA 0.006 4.745 4.740 -0.001 0.000 0.265 267 N C 0.797 176.384 175.510 0.128 0.000 1.199 267 N CA 0.148 53.279 53.050 0.136 0.000 0.928 267 N CB 1.312 39.856 38.487 0.095 0.000 1.059 267 N HN 0.476 nan 8.380 nan 0.000 0.467 268 V N 4.557 124.523 119.914 0.086 0.000 2.307 268 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 268 V C 2.291 178.404 176.094 0.031 0.000 1.045 268 V CA 1.246 63.579 62.300 0.055 0.000 1.024 268 V CB -0.253 31.597 31.823 0.045 0.000 0.651 268 V HN 0.562 nan 8.190 nan 0.000 0.449 269 V N 0.583 120.517 119.914 0.033 0.000 2.233 269 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 269 V C 2.378 178.484 176.094 0.021 0.000 1.050 269 V CA 2.380 64.693 62.300 0.022 0.000 1.010 269 V CB -0.958 30.879 31.823 0.023 0.000 0.637 269 V HN 0.547 nan 8.190 nan 0.000 0.444 270 N N 0.097 118.819 118.700 0.037 0.000 2.036 270 N HA -0.221 4.518 4.740 -0.001 0.000 0.199 270 N C 1.637 177.158 175.510 0.019 0.000 1.036 270 N CA 1.902 54.976 53.050 0.041 0.000 0.870 270 N CB -0.825 37.708 38.487 0.076 0.000 1.055 270 N HN 0.371 nan 8.380 nan 0.000 0.436 271 L N 1.633 122.858 121.223 0.003 0.000 2.012 271 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 271 L C 2.392 179.218 176.870 -0.073 0.000 1.073 271 L CA 1.643 56.422 54.840 -0.101 0.000 0.748 271 L CB -0.717 41.182 42.059 -0.266 0.000 0.891 271 L HN 0.131 nan 8.230 nan 0.000 0.431 272 R N -0.860 119.616 120.500 -0.041 0.000 2.119 272 R HA -0.243 4.096 4.340 -0.001 0.000 0.246 272 R C 2.260 178.551 176.300 -0.016 0.000 1.146 272 R CA 2.294 58.380 56.100 -0.023 0.000 0.962 272 R CB -0.236 30.056 30.300 -0.013 0.000 0.863 272 R HN 0.611 nan 8.270 nan 0.000 0.442 273 Q N -0.180 119.613 119.800 -0.011 0.000 2.119 273 Q HA -0.021 4.318 4.340 -0.001 0.000 0.201 273 Q C 0.897 176.889 176.000 -0.014 0.000 0.972 273 Q CA 0.771 56.569 55.803 -0.008 0.000 0.847 273 Q CB 0.076 28.813 28.738 -0.002 0.000 0.903 273 Q HN 0.213 nan 8.270 nan 0.000 0.433 277 R N 1.416 121.905 120.500 -0.019 0.000 2.070 277 R HA 0.016 4.355 4.340 -0.001 0.000 0.233 277 R C 2.369 178.652 176.300 -0.028 0.000 1.137 277 R CA 1.652 57.739 56.100 -0.022 0.000 0.945 277 R CB -0.209 30.076 30.300 -0.024 0.000 0.845 277 R HN 0.136 nan 8.270 nan 0.000 0.430 278 A N 1.128 123.926 122.820 -0.037 0.000 1.892 278 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 278 A C 2.124 179.682 177.584 -0.044 0.000 1.188 278 A CA 1.848 53.856 52.037 -0.048 0.000 0.631 278 A CB -0.614 18.345 19.000 -0.067 0.000 0.822 278 A HN 0.296 nan 8.150 nan 0.000 0.447 279 R N -0.474 120.004 120.500 -0.037 0.000 2.120 279 R HA -0.055 4.284 4.340 -0.001 0.000 0.234 279 R C 1.991 178.273 176.300 -0.031 0.000 1.123 279 R CA 1.289 57.367 56.100 -0.036 0.000 0.975 279 R CB -0.421 29.863 30.300 -0.027 0.000 0.866 279 R HN 0.555 nan 8.270 nan 0.000 0.446 280 L N 0.254 121.462 121.223 -0.024 0.000 2.081 280 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 280 L C 1.989 178.846 176.870 -0.020 0.000 1.080 280 L CA 1.200 56.028 54.840 -0.019 0.000 0.754 280 L CB -0.196 41.854 42.059 -0.015 0.000 0.893 280 L HN 0.266 nan 8.230 nan 0.000 0.433 281 L N -1.430 119.780 121.223 -0.022 0.000 2.298 281 L HA -0.036 4.304 4.340 -0.001 0.000 0.209 281 L C 2.670 179.523 176.870 -0.029 0.000 1.084 281 L CA 1.128 55.956 54.840 -0.019 0.000 0.816 281 L CB -0.227 41.827 42.059 -0.008 0.000 0.967 281 L HN 0.229 nan 8.230 nan 0.000 0.460 282 S N -1.452 114.226 115.700 -0.037 0.000 2.428 282 S HA -0.131 4.338 4.470 -0.001 0.000 0.230 282 S C 2.110 176.680 174.600 -0.049 0.000 1.014 282 S CA 0.853 59.025 58.200 -0.048 0.000 0.957 282 S CB -0.639 62.522 63.200 -0.065 0.000 0.784 282 S HN 0.461 nan 8.310 nan 0.000 0.499 283 S N 1.934 117.608 115.700 -0.043 0.000 2.469 283 S HA 0.178 4.648 4.470 -0.001 0.000 0.238 283 S C 1.904 176.483 174.600 -0.036 0.000 0.998 283 S CA 0.605 58.781 58.200 -0.040 0.000 0.957 283 S CB -0.668 62.513 63.200 -0.033 0.000 0.764 283 S HN 0.770 nan 8.310 nan 0.000 0.514 284 A N 1.959 124.758 122.820 -0.036 0.000 2.016 284 A HA 0.175 4.494 4.320 -0.001 0.000 0.217 284 A C 1.666 179.223 177.584 -0.045 0.000 1.162 284 A CA 1.054 53.069 52.037 -0.037 0.000 0.662 284 A CB -1.307 17.671 19.000 -0.036 0.000 0.812 284 A HN 0.723 nan 8.150 nan 0.000 0.450 285 T N -3.495 111.028 114.554 -0.052 0.000 2.748 285 T HA 0.439 4.788 4.350 -0.001 0.000 0.304 285 T C 1.204 175.875 174.700 -0.049 0.000 1.041 285 T CA 0.532 62.597 62.100 -0.059 0.000 1.033 285 T CB 0.448 69.280 68.868 -0.061 0.000 0.995 285 T HN 0.667 nan 8.240 nan 0.000 0.536 286 Q N 1.917 121.689 119.800 -0.047 0.000 1.809 286 Q HA -0.148 4.192 4.340 -0.001 0.000 0.269 286 Q C 2.210 178.190 176.000 -0.034 0.000 0.984 286 Q CA 2.388 58.170 55.803 -0.035 0.000 0.885 286 Q CB -1.899 nan 28.738 nan 0.000 0.933 286 Q HN 1.037 nan 8.270 nan 0.000 0.422 287 N N -0.645 118.037 118.700 -0.031 0.000 2.348 287 N HA 0.145 4.885 4.740 -0.001 0.000 0.185 287 N C 1.316 176.799 175.510 -0.046 0.000 1.019 287 N CA 1.892 54.924 53.050 -0.030 0.000 0.880 287 N CB -0.503 37.975 38.487 -0.016 0.000 0.965 287 N HN 1.428 nan 8.380 nan 0.000 0.437 288 G N -1.034 107.734 108.800 -0.054 0.000 2.147 288 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 288 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 288 G C 0.047 174.896 174.900 -0.085 0.000 1.005 288 G CA 0.773 45.832 45.100 -0.069 0.000 0.713 288 G HN 0.934 nan 8.290 nan 0.000 0.515 289 T N -3.061 111.445 114.554 -0.080 0.000 2.925 289 T HA 0.758 5.108 4.350 -0.001 0.000 0.285 289 T C 0.125 174.734 174.700 -0.152 0.000 1.021 289 T CA -0.280 61.752 62.100 -0.113 0.000 1.042 289 T CB 2.831 71.651 68.868 -0.080 0.000 1.037 289 T HN 1.267 nan 8.240 nan 0.000 0.481 290 V N 0.923 120.668 119.914 -0.282 0.000 2.732 290 V HA 0.735 4.855 4.120 -0.001 0.000 0.310 290 V C -0.517 175.337 176.094 -0.399 0.000 1.053 290 V CA -1.008 61.101 62.300 -0.318 0.000 0.957 290 V CB 1.670 33.273 31.823 -0.366 0.000 1.018 290 V HN 1.126 nan 8.190 nan 0.000 0.452 291 K N 5.044 125.318 120.400 -0.209 0.000 2.345 291 K HA 0.577 4.896 4.320 -0.001 0.000 0.255 291 K C -1.658 174.933 176.600 -0.015 0.000 0.934 291 K CA -0.629 55.596 56.287 -0.104 0.000 0.801 291 K CB 1.602 34.098 32.500 -0.006 0.000 1.137 291 K HN 0.730 nan 8.250 nan 0.000 0.424 292 L N 3.830 125.065 121.223 0.020 0.000 2.280 292 L HA 0.351 4.690 4.340 -0.001 0.000 0.287 292 L C -0.251 176.658 176.870 0.065 0.000 1.023 292 L CA -0.582 54.310 54.840 0.086 0.000 0.819 292 L CB 1.622 43.768 42.059 0.145 0.000 1.212 292 L HN 0.727 nan 8.230 nan 0.000 0.420 293 E N 3.737 124.010 120.200 0.122 0.000 2.227 293 E HA 0.473 4.823 4.350 -0.001 0.000 0.282 293 E C -1.059 175.560 176.600 0.031 0.000 1.015 293 E CA -0.477 55.960 56.400 0.061 0.000 0.823 293 E CB 1.445 31.203 29.700 0.095 0.000 1.081 293 E HN 0.411 nan 8.360 nan 0.000 0.396 294 I N 3.396 123.950 120.570 -0.026 0.000 2.439 294 I HA 0.372 4.542 4.170 -0.001 0.000 0.283 294 I C -0.351 175.745 176.117 -0.035 0.000 1.023 294 I CA -0.173 61.103 61.300 -0.040 0.000 1.100 294 I CB 1.546 39.482 38.000 -0.107 0.000 1.238 294 I HN 0.370 nan 8.210 nan 0.000 0.445 295 K N 3.457 123.847 120.400 -0.017 0.000 2.513 295 K HA 0.758 5.077 4.320 -0.001 0.000 0.251 295 K C -0.019 176.574 176.600 -0.013 0.000 0.939 295 K CA 0.079 56.356 56.287 -0.016 0.000 0.793 295 K CB 0.642 33.136 32.500 -0.011 0.000 1.241 295 K HN 0.919 nan 8.250 nan 0.000 0.431 296 D N 0.249 120.640 120.400 -0.015 0.000 3.321 296 D HA -0.162 4.477 4.640 -0.001 0.000 0.178 296 D C 1.419 177.707 176.300 -0.020 0.000 1.208 296 D CA 2.351 56.342 54.000 -0.015 0.000 1.074 296 D CB -1.369 39.425 40.800 -0.011 0.000 0.560 296 D HN 1.865 nan 8.370 nan 0.000 0.618 297 G N -1.114 107.674 108.800 -0.020 0.000 3.233 297 G HA2 0.456 4.416 3.960 -0.001 0.000 0.227 297 G HA3 0.456 4.416 3.960 -0.001 0.000 0.227 297 G C 0.403 175.287 174.900 -0.028 0.000 1.175 297 G CA 1.206 46.289 45.100 -0.030 0.000 0.781 297 G HN 1.352 nan 8.290 nan 0.000 0.542 298 V N 1.033 120.939 119.914 -0.013 0.000 2.394 298 V HA 0.460 4.580 4.120 -0.001 0.000 0.282 298 V C -0.263 175.841 176.094 0.016 0.000 1.031 298 V CA -0.763 61.538 62.300 0.002 0.000 0.881 298 V CB 1.654 33.483 31.823 0.010 0.000 0.982 298 V HN -0.068 nan 8.190 nan 0.000 0.451 299 V N 4.306 124.241 119.914 0.036 0.000 2.495 299 V HA 0.784 4.903 4.120 -0.001 0.000 0.298 299 V C -0.042 176.101 176.094 0.081 0.000 1.031 299 V CA -0.236 62.109 62.300 0.075 0.000 0.871 299 V CB 1.990 33.894 31.823 0.135 0.000 0.988 299 V HN 1.062 nan 8.190 nan 0.000 0.432 300 S N 3.148 118.895 115.700 0.079 0.000 2.541 300 S HA 0.917 5.386 4.470 -0.001 0.000 0.271 300 S C -0.703 173.854 174.600 -0.071 0.000 1.133 300 S CA -0.454 57.743 58.200 -0.004 0.000 0.876 300 S CB 2.101 65.314 63.200 0.021 0.000 1.105 300 S HN 1.332 nan 8.310 nan 0.000 0.470 301 A N 2.488 125.154 122.820 -0.257 0.000 2.317 301 A HA 0.813 5.133 4.320 -0.001 0.000 0.327 301 A C -0.590 176.699 177.584 -0.493 0.000 1.178 301 A CA -0.647 51.256 52.037 -0.224 0.000 0.817 301 A CB 0.631 19.555 19.000 -0.127 0.000 1.189 301 A HN 0.922 nan 8.150 nan 0.000 0.489 302 H N 0.664 119.703 119.070 -0.051 0.000 2.865 302 H HA 0.591 5.146 4.556 -0.001 0.000 0.362 302 H C -1.535 173.767 175.328 -0.045 0.000 1.114 302 H CA -0.575 55.449 56.048 -0.040 0.000 1.208 302 H CB 2.010 31.751 29.762 -0.035 0.000 1.727 302 H HN 0.422 nan 8.280 nan 0.000 0.534 303 V N 2.154 122.124 119.914 0.093 0.000 2.841 303 V HA 0.168 4.287 4.120 -0.001 0.000 0.310 303 V C -0.947 175.230 176.094 0.137 0.000 1.090 303 V CA -0.686 61.652 62.300 0.063 0.000 0.930 303 V CB 2.485 34.314 31.823 0.010 0.000 1.014 303 V HN 0.762 nan 8.190 nan 0.000 0.425 304 H N 1.937 121.006 119.070 -0.002 0.000 2.823 304 H HA 0.618 5.173 4.556 -0.001 0.000 0.332 304 H C -0.892 174.430 175.328 -0.010 0.000 0.980 304 H CA -0.558 55.489 56.048 -0.002 0.000 1.286 304 H CB 1.795 31.556 29.762 -0.002 0.000 1.541 304 H HN 0.519 nan 8.280 nan 0.000 0.521 305 S N 7.880 123.486 115.700 -0.158 0.000 2.528 305 S HA 0.186 4.655 4.470 -0.001 0.000 0.303 305 S C -1.798 172.609 174.600 -0.320 0.000 1.123 305 S CA -1.108 56.953 58.200 -0.232 0.000 1.138 305 S CB 1.323 64.469 63.200 -0.089 0.000 0.984 305 S HN 0.638 nan 8.310 nan 0.000 0.474 306 P HA -0.178 nan 4.420 nan 0.000 0.218 306 P C 1.336 178.574 177.300 -0.104 0.000 1.152 306 P CA 1.657 64.542 63.100 -0.358 0.000 0.857 306 P CB 0.244 31.798 31.700 -0.243 0.000 0.787 307 E N -1.431 118.717 120.200 -0.086 0.000 2.476 307 E HA 0.175 4.525 4.350 -0.001 0.000 0.199 307 E C 1.652 178.240 176.600 -0.020 0.000 1.021 307 E CA 0.518 56.896 56.400 -0.036 0.000 0.907 307 E CB -0.610 29.069 29.700 -0.035 0.000 0.974 307 E HN 0.070 nan 8.360 nan 0.000 0.489 308 V N -1.295 118.605 119.914 -0.024 0.000 2.950 308 V HA 0.653 4.772 4.120 -0.001 0.000 0.231 308 V C 1.297 177.400 176.094 0.015 0.000 1.205 308 V CA 0.770 63.066 62.300 -0.008 0.000 1.239 308 V CB 1.031 32.843 31.823 -0.019 0.000 1.050 308 V HN 0.731 nan 8.190 nan 0.000 0.498 309 G N 0.514 109.333 108.800 0.033 0.000 2.325 309 G HA2 0.441 4.401 3.960 -0.001 0.000 0.295 309 G HA3 0.441 4.401 3.960 -0.001 0.000 0.295 309 G C -1.818 173.154 174.900 0.120 0.000 1.274 309 G CA -0.185 44.955 45.100 0.068 0.000 0.857 309 G HN 0.391 nan 8.290 nan 0.000 0.499 310 K N -1.366 119.094 120.400 0.101 0.000 2.480 310 K HA 0.814 5.133 4.320 -0.001 0.000 0.258 310 K C -1.628 174.999 176.600 0.045 0.000 0.990 310 K CA -0.880 55.469 56.287 0.105 0.000 0.857 310 K CB 2.462 35.025 32.500 0.105 0.000 1.384 310 K HN 0.510 nan 8.250 nan 0.000 0.446 311 V N 1.710 121.644 119.914 0.033 0.000 2.495 311 V HA 0.348 4.467 4.120 -0.001 0.000 0.298 311 V C -1.024 175.050 176.094 -0.034 0.000 1.031 311 V CA -0.801 61.493 62.300 -0.009 0.000 0.871 311 V CB 1.375 33.181 31.823 -0.027 0.000 0.988 311 V HN 0.875 nan 8.190 nan 0.000 0.432 312 N N 3.594 122.254 118.700 -0.066 0.000 2.577 312 N HA 0.321 5.060 4.740 -0.001 0.000 0.275 312 N C -1.112 174.301 175.510 -0.161 0.000 1.091 312 N CA -0.370 52.593 53.050 -0.144 0.000 0.843 312 N CB 1.795 40.277 38.487 -0.009 0.000 1.295 312 N HN 0.875 nan 8.380 nan 0.000 0.530 313 E N 1.550 121.602 120.200 -0.246 0.000 2.248 313 E HA 0.264 4.613 4.350 -0.001 0.000 0.267 313 E C -1.322 175.200 176.600 -0.131 0.000 0.877 313 E CA -0.548 55.766 56.400 -0.142 0.000 0.759 313 E CB 1.600 31.237 29.700 -0.104 0.000 1.182 313 E HN 0.428 nan 8.360 nan 0.000 0.418 314 E N 4.373 124.538 120.200 -0.059 0.000 2.249 314 E HA 0.310 4.660 4.350 -0.001 0.000 0.280 314 E C -0.823 175.787 176.600 0.015 0.000 1.016 314 E CA -0.574 55.816 56.400 -0.017 0.000 0.830 314 E CB 0.947 30.646 29.700 -0.001 0.000 1.081 314 E HN 0.484 nan 8.360 nan 0.000 0.395 315 I N 4.000 124.605 120.570 0.059 0.000 2.355 315 I HA 0.148 4.317 4.170 -0.001 0.000 0.288 315 I C -0.281 175.915 176.117 0.132 0.000 0.999 315 I CA -0.850 60.519 61.300 0.116 0.000 1.163 315 I CB 1.430 39.546 38.000 0.194 0.000 1.316 315 I HN 0.352 nan 8.210 nan 0.000 0.454 316 D N 4.500 124.959 120.400 0.098 0.000 2.443 316 D HA 0.209 4.848 4.640 -0.001 0.000 0.239 316 D C 0.237 176.576 176.300 0.065 0.000 1.136 316 D CA 0.576 54.614 54.000 0.062 0.000 0.879 316 D CB 1.127 41.954 40.800 0.045 0.000 1.195 316 D HN 0.599 nan 8.370 nan 0.000 0.443 317 T N -2.265 112.271 114.554 -0.031 0.000 2.909 317 T HA 0.307 4.656 4.350 -0.001 0.000 0.299 317 T C 0.434 175.061 174.700 -0.121 0.000 1.073 317 T CA -0.823 61.182 62.100 -0.159 0.000 0.999 317 T CB 1.716 70.383 68.868 -0.334 0.000 1.098 317 T HN 0.048 nan 8.240 nan 0.000 0.477 318 D N 0.279 120.598 120.400 -0.135 0.000 2.162 318 D HA 0.132 4.771 4.640 -0.001 0.000 0.203 318 D C 0.610 176.852 176.300 -0.097 0.000 0.967 318 D CA 0.997 54.946 54.000 -0.085 0.000 0.840 318 D CB 0.191 40.956 40.800 -0.058 0.000 0.972 318 D HN 0.724 nan 8.370 nan 0.000 0.482 319 Q N -0.846 118.867 119.800 -0.145 0.000 2.426 319 Q HA 0.476 4.816 4.340 -0.001 0.000 0.278 319 Q C -2.346 173.561 176.000 -0.155 0.000 1.007 319 Q CA -0.489 55.243 55.803 -0.119 0.000 0.850 319 Q CB 2.535 31.221 28.738 -0.086 0.000 1.427 319 Q HN 0.121 nan 8.270 nan 0.000 0.391 320 V N 2.493 122.342 119.914 -0.107 0.000 2.569 320 V HA 0.547 4.667 4.120 -0.001 0.000 0.301 320 V C -0.204 175.859 176.094 -0.050 0.000 1.044 320 V CA -0.357 61.886 62.300 -0.094 0.000 0.874 320 V CB 1.542 33.309 31.823 -0.092 0.000 1.002 320 V HN 0.956 nan 8.190 nan 0.000 0.424 321 T N 0.995 115.531 114.554 -0.030 0.000 2.905 321 T HA 0.952 5.301 4.350 -0.001 0.000 0.283 321 T C 0.428 175.133 174.700 0.009 0.000 1.031 321 T CA 0.055 62.151 62.100 -0.007 0.000 1.002 321 T CB 1.795 70.666 68.868 0.004 0.000 1.200 321 T HN 2.060 nan 8.240 nan 0.000 0.560 322 G N 0.345 109.157 108.800 0.020 0.000 2.642 322 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.231 322 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.231 322 G C -0.563 174.347 174.900 0.016 0.000 1.338 322 G CA -0.201 44.919 45.100 0.033 0.000 0.883 322 G HN 1.007 nan 8.290 nan 0.000 0.570 323 E N 0.398 120.610 120.200 0.019 0.000 2.312 323 E HA 0.331 4.680 4.350 -0.001 0.000 0.259 323 E C -0.184 176.404 176.600 -0.021 0.000 1.122 323 E CA -0.662 55.739 56.400 0.002 0.000 0.922 323 E CB 0.506 30.212 29.700 0.010 0.000 1.109 323 E HN 0.456 nan 8.360 nan 0.000 0.442 324 D N 0.832 121.216 120.400 -0.027 0.000 2.378 324 D HA 0.228 4.868 4.640 -0.001 0.000 0.238 324 D C -0.485 175.776 176.300 -0.066 0.000 1.180 324 D CA 0.282 54.255 54.000 -0.046 0.000 0.895 324 D CB 0.617 41.397 40.800 -0.033 0.000 1.192 324 D HN 0.029 nan 8.370 nan 0.000 0.438 325 L N 0.341 121.503 121.223 -0.101 0.000 2.549 325 L HA 0.295 4.634 4.340 -0.001 0.000 0.259 325 L C -1.202 175.594 176.870 -0.123 0.000 0.934 325 L CA -0.193 54.566 54.840 -0.135 0.000 0.865 325 L CB 2.325 44.220 42.059 -0.273 0.000 1.352 325 L HN 0.242 nan 8.230 nan 0.000 0.410 326 T N 5.998 120.506 114.554 -0.077 0.000 2.786 326 T HA 0.726 5.075 4.350 -0.001 0.000 0.283 326 T C -0.836 173.853 174.700 -0.018 0.000 0.992 326 T CA -0.149 61.922 62.100 -0.049 0.000 0.954 326 T CB 0.872 69.720 68.868 -0.034 0.000 0.934 326 T HN 0.593 nan 8.240 nan 0.000 0.440 327 I N 1.614 122.191 120.570 0.012 0.000 2.722 327 I HA 0.612 4.782 4.170 -0.001 0.000 0.295 327 I C -1.039 175.186 176.117 0.181 0.000 1.161 327 I CA -0.357 61.015 61.300 0.120 0.000 1.032 327 I CB 2.048 40.123 38.000 0.125 0.000 1.244 327 I HN 0.526 nan 8.210 nan 0.000 0.421 328 S N 5.821 121.654 115.700 0.221 0.000 2.536 328 S HA 0.891 5.360 4.470 -0.001 0.000 0.298 328 S C -1.266 173.513 174.600 0.299 0.000 1.083 328 S CA -0.411 57.844 58.200 0.091 0.000 0.995 328 S CB 1.663 64.879 63.200 0.026 0.000 1.058 328 S HN 0.486 nan 8.310 nan 0.000 0.488 329 F N -0.347 119.700 119.950 0.160 0.000 2.741 329 F HA 0.534 5.060 4.527 -0.001 0.000 0.311 329 F C -0.847 175.005 175.800 0.086 0.000 1.149 329 F CA -1.320 56.795 58.000 0.191 0.000 0.930 329 F CB 0.499 39.721 39.000 0.371 0.000 1.312 329 F HN 0.406 nan 8.300 nan 0.000 0.450 330 N N 3.614 122.437 118.700 0.206 0.000 2.434 330 N HA 0.213 4.953 4.740 -0.001 0.000 0.268 330 N C -1.553 174.022 175.510 0.109 0.000 1.256 330 N CA -2.109 50.908 53.050 -0.054 0.000 0.914 330 N CB 0.826 39.018 38.487 -0.491 0.000 1.088 330 N HN 0.469 nan 8.380 nan 0.000 0.478 331 P HA -0.078 nan 4.420 nan 0.000 0.221 331 P C 0.914 178.275 177.300 0.103 0.000 1.150 331 P CA 1.056 64.229 63.100 0.123 0.000 0.800 331 P CB 0.187 31.885 31.700 -0.002 0.000 0.787 332 T N -0.505 114.040 114.554 -0.014 0.000 2.720 332 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 332 T C 1.616 176.404 174.700 0.147 0.000 1.037 332 T CA 1.425 63.528 62.100 0.005 0.000 1.144 332 T CB -0.870 67.952 68.868 -0.077 0.000 0.864 332 T HN 0.031 nan 8.240 nan 0.000 0.444 333 Y N 0.702 121.082 120.300 0.134 0.000 2.181 333 Y HA 0.047 4.596 4.550 -0.001 0.000 0.288 333 Y C 2.178 178.144 175.900 0.110 0.000 1.146 333 Y CA -0.354 57.824 58.100 0.130 0.000 1.164 333 Y CB -1.137 37.388 38.460 0.108 0.000 0.982 333 Y HN 0.115 nan 8.280 nan 0.000 0.515 334 L N 0.145 121.547 121.223 0.299 0.000 2.027 334 L HA -0.153 4.187 4.340 -0.001 0.000 0.206 334 L C 2.160 179.095 176.870 0.108 0.000 1.074 334 L CA 1.467 56.419 54.840 0.187 0.000 0.745 334 L CB -1.097 41.121 42.059 0.264 0.000 0.898 334 L HN 0.150 nan 8.230 nan 0.000 0.433 335 I N -0.293 120.338 120.570 0.101 0.000 2.118 335 I HA -0.355 3.815 4.170 -0.001 0.000 0.241 335 I C 2.162 178.273 176.117 -0.010 0.000 1.070 335 I CA 1.623 62.945 61.300 0.036 0.000 1.327 335 I CB -0.622 37.397 38.000 0.030 0.000 1.034 335 I HN 0.280 nan 8.210 nan 0.000 0.405 336 D N 0.617 121.020 120.400 0.005 0.000 2.116 336 D HA -0.167 4.473 4.640 -0.001 0.000 0.193 336 D C 2.406 178.544 176.300 -0.270 0.000 0.998 336 D CA 1.650 55.555 54.000 -0.159 0.000 0.836 336 D CB -0.274 40.544 40.800 0.031 0.000 0.951 336 D HN 0.223 nan 8.370 nan 0.000 0.449 337 S N 0.011 115.707 115.700 -0.007 0.000 2.382 337 S HA -0.053 4.416 4.470 -0.001 0.000 0.228 337 S C 2.183 176.778 174.600 -0.008 0.000 1.027 337 S CA 0.499 58.733 58.200 0.056 0.000 0.991 337 S CB -0.093 63.144 63.200 0.062 0.000 0.823 337 S HN 0.250 nan 8.310 nan 0.000 0.469 338 L N 0.860 122.068 121.223 -0.025 0.000 2.131 338 L HA 0.014 4.354 4.340 -0.001 0.000 0.206 338 L C 2.370 179.226 176.870 -0.024 0.000 1.087 338 L CA 0.969 55.799 54.840 -0.018 0.000 0.767 338 L CB -0.379 41.669 42.059 -0.018 0.000 0.917 338 L HN 0.190 nan 8.230 nan 0.000 0.441 339 K N 0.334 120.690 120.400 -0.073 0.000 2.211 339 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 339 K C 1.943 178.501 176.600 -0.069 0.000 1.047 339 K CA 1.321 57.557 56.287 -0.085 0.000 0.935 339 K CB -0.128 32.289 32.500 -0.138 0.000 0.728 339 K HN 0.288 nan 8.250 nan 0.000 0.452 340 A N 0.667 123.446 122.820 -0.069 0.000 2.218 340 A HA 0.111 4.430 4.320 -0.001 0.000 0.209 340 A C 0.716 178.435 177.584 0.225 0.000 1.168 340 A CA 0.087 52.165 52.037 0.070 0.000 0.804 340 A CB -0.056 19.064 19.000 0.200 0.000 0.834 340 A HN 0.080 nan 8.150 nan 0.000 0.482 341 L N -0.083 121.248 121.223 0.179 0.000 2.395 341 L HA 0.226 4.566 4.340 -0.001 0.000 0.269 341 L C 0.900 177.844 176.870 0.124 0.000 1.133 341 L CA -0.611 54.356 54.840 0.211 0.000 0.812 341 L CB 0.673 42.804 42.059 0.120 0.000 1.125 341 L HN 0.128 nan 8.230 nan 0.000 0.452 342 N N -0.616 118.158 118.700 0.124 0.000 2.388 342 N HA -0.019 4.720 4.740 -0.001 0.000 0.176 342 N C 0.262 175.810 175.510 0.063 0.000 1.062 342 N CA 0.089 53.182 53.050 0.072 0.000 0.895 342 N CB 0.259 38.779 38.487 0.056 0.000 1.018 342 N HN 0.658 nan 8.380 nan 0.000 0.456 343 S N -0.143 115.602 115.700 0.076 0.000 2.579 343 S HA 0.315 4.785 4.470 -0.001 0.000 0.275 343 S C 1.374 176.003 174.600 0.049 0.000 1.345 343 S CA 0.134 58.370 58.200 0.059 0.000 1.031 343 S CB 1.017 64.255 63.200 0.063 0.000 0.892 343 S HN 0.378 nan 8.310 nan 0.000 0.529 344 E N 1.486 121.711 120.200 0.041 0.000 2.152 344 E HA 0.039 4.389 4.350 -0.001 0.000 0.192 344 E C 0.613 177.242 176.600 0.048 0.000 0.983 344 E CA 0.992 57.416 56.400 0.039 0.000 0.818 344 E CB -0.303 29.416 29.700 0.032 0.000 0.758 344 E HN 0.764 nan 8.360 nan 0.000 0.467 345 K N -1.260 119.170 120.400 0.049 0.000 2.340 345 K HA 0.701 5.021 4.320 -0.001 0.000 0.244 345 K C -1.471 175.165 176.600 0.060 0.000 0.973 345 K CA -0.788 55.535 56.287 0.060 0.000 0.828 345 K CB 2.762 35.288 32.500 0.043 0.000 1.226 345 K HN 0.125 nan 8.250 nan 0.000 0.437 346 V N 1.030 120.996 119.914 0.087 0.000 2.709 346 V HA 0.397 4.517 4.120 -0.001 0.000 0.308 346 V C -1.267 174.874 176.094 0.078 0.000 1.062 346 V CA -0.292 62.048 62.300 0.067 0.000 0.901 346 V CB 2.223 34.086 31.823 0.065 0.000 1.003 346 V HN 0.778 nan 8.190 nan 0.000 0.425 347 T N 8.064 122.623 114.554 0.009 0.000 2.749 347 T HA 0.577 4.926 4.350 -0.001 0.000 0.287 347 T C -0.246 174.412 174.700 -0.069 0.000 0.970 347 T CA 0.040 62.126 62.100 -0.024 0.000 0.980 347 T CB 0.438 69.268 68.868 -0.064 0.000 0.924 347 T HN 0.499 nan 8.240 nan 0.000 0.456 348 I N 3.275 123.819 120.570 -0.042 0.000 2.354 348 I HA 0.290 4.460 4.170 -0.001 0.000 0.286 348 I C 0.164 176.061 176.117 -0.367 0.000 1.007 348 I CA -0.568 60.611 61.300 -0.201 0.000 1.167 348 I CB 1.252 39.171 38.000 -0.136 0.000 1.320 348 I HN 0.524 nan 8.210 nan 0.000 0.458 349 S N 6.153 121.515 115.700 -0.563 0.000 2.489 349 S HA 0.693 5.162 4.470 -0.001 0.000 0.291 349 S C -0.626 173.624 174.600 -0.583 0.000 1.151 349 S CA -0.550 57.254 58.200 -0.659 0.000 1.082 349 S CB 0.987 63.379 63.200 -1.347 0.000 1.019 349 S HN 0.263 nan 8.310 nan 0.000 0.492 350 F N 0.247 120.182 119.950 -0.026 0.000 2.561 350 F HA 0.527 5.054 4.527 -0.001 0.000 0.321 350 F C 1.106 177.135 175.800 0.381 0.000 1.065 350 F CA -1.074 57.042 58.000 0.194 0.000 0.934 350 F CB 1.073 40.097 39.000 0.041 0.000 1.215 350 F HN 0.378 nan 8.300 nan 0.000 0.471 351 I N -0.671 120.216 120.570 0.528 0.000 2.947 351 I HA 0.180 4.350 4.170 -0.001 0.000 0.263 351 I C 0.671 176.925 176.117 0.227 0.000 1.130 351 I CA 0.882 62.369 61.300 0.311 0.000 1.448 351 I CB 0.066 38.179 38.000 0.189 0.000 1.222 351 I HN 0.752 nan 8.210 nan 0.000 0.453 352 S N -0.897 114.953 115.700 0.249 0.000 2.683 352 S HA 0.674 5.144 4.470 -0.001 0.000 0.269 352 S C 0.600 175.318 174.600 0.198 0.000 1.165 352 S CA 0.082 58.385 58.200 0.171 0.000 0.840 352 S CB 0.919 64.194 63.200 0.125 0.000 1.169 352 S HN 0.573 nan 8.310 nan 0.000 0.490 353 A N -0.089 122.814 122.820 0.138 0.000 2.209 353 A HA 0.386 4.705 4.320 -0.001 0.000 0.212 353 A C 1.381 179.079 177.584 0.190 0.000 1.158 353 A CA 1.319 53.447 52.037 0.151 0.000 0.742 353 A CB -0.619 18.437 19.000 0.093 0.000 0.790 353 A HN 0.954 nan 8.150 nan 0.000 0.472 354 V N -0.786 119.233 119.914 0.175 0.000 3.484 354 V HA 0.145 4.264 4.120 -0.001 0.000 0.252 354 V C 0.514 176.706 176.094 0.163 0.000 1.282 354 V CA 0.091 62.484 62.300 0.155 0.000 1.104 354 V CB -0.065 31.823 31.823 0.108 0.000 0.868 354 V HN 0.347 nan 8.190 nan 0.000 0.457 355 R N 1.267 121.874 120.500 0.178 0.000 2.500 355 R HA 0.423 4.762 4.340 -0.001 0.000 0.277 355 R C -2.565 173.858 176.300 0.205 0.000 1.026 355 R CA -2.716 53.478 56.100 0.158 0.000 1.058 355 R CB -0.500 29.878 30.300 0.131 0.000 1.078 355 R HN 0.092 nan 8.270 nan 0.000 0.509 356 P HA 0.015 nan 4.420 nan 0.000 0.268 356 P C -0.738 176.637 177.300 0.124 0.000 1.208 356 P CA 0.257 63.379 63.100 0.036 0.000 0.777 356 P CB 0.241 31.920 31.700 -0.036 0.000 0.875 357 F N -1.424 118.513 119.950 -0.022 0.000 2.593 357 F HA 0.772 5.299 4.527 -0.001 0.000 0.320 357 F C -0.150 175.512 175.800 -0.230 0.000 1.060 357 F CA -1.121 56.793 58.000 -0.144 0.000 0.940 357 F CB 0.772 39.532 39.000 -0.399 0.000 1.268 357 F HN 0.252 nan 8.300 nan 0.000 0.475 358 T N 0.687 115.199 114.554 -0.070 0.000 2.929 358 T HA 0.810 5.159 4.350 -0.001 0.000 0.284 358 T C -1.046 173.540 174.700 -0.190 0.000 1.014 358 T CA -0.709 61.296 62.100 -0.158 0.000 1.051 358 T CB 1.594 70.364 68.868 -0.162 0.000 1.028 358 T HN 0.635 nan 8.240 nan 0.000 0.485 359 L N 2.336 123.446 121.223 -0.189 0.000 2.409 359 L HA 0.745 5.084 4.340 -0.001 0.000 0.272 359 L C -0.218 176.517 176.870 -0.225 0.000 0.980 359 L CA -0.933 53.799 54.840 -0.180 0.000 0.826 359 L CB 2.022 43.993 42.059 -0.146 0.000 1.268 359 L HN 0.858 nan 8.230 nan 0.000 0.407 360 V N 0.189 119.992 119.914 -0.185 0.000 3.102 360 V HA 0.850 4.969 4.120 -0.001 0.000 0.312 360 V C -2.706 173.322 176.094 -0.111 0.000 1.135 360 V CA -2.332 59.858 62.300 -0.184 0.000 1.022 360 V CB 2.205 33.958 31.823 -0.118 0.000 1.056 360 V HN 0.580 nan 8.190 nan 0.000 0.436 361 P HA 0.391 nan 4.420 nan 0.000 0.276 361 P C -0.374 176.931 177.300 0.009 0.000 1.235 361 P CA 0.284 63.388 63.100 0.007 0.000 0.772 361 P CB 1.257 33.005 31.700 0.080 0.000 0.871 362 A N 2.761 125.588 122.820 0.012 0.000 2.316 362 A HA 0.398 4.717 4.320 -0.001 0.000 0.284 362 A C 0.413 178.007 177.584 0.017 0.000 1.115 362 A CA -0.137 51.904 52.037 0.007 0.000 0.812 362 A CB -0.614 18.388 19.000 0.004 0.000 1.064 362 A HN 0.622 nan 8.150 nan 0.000 0.489 363 D N -0.900 119.508 120.400 0.012 0.000 3.076 363 D HA -0.203 4.437 4.640 -0.001 0.000 0.218 363 D C 1.078 177.392 176.300 0.022 0.000 1.156 363 D CA 2.277 56.286 54.000 0.015 0.000 0.921 363 D CB -1.494 39.315 40.800 0.015 0.000 1.113 363 D HN 0.921 nan 8.370 nan 0.000 0.418 364 T N -1.825 112.746 114.554 0.028 0.000 2.988 364 T HA 0.180 4.529 4.350 -0.001 0.000 0.240 364 T C 1.115 175.837 174.700 0.036 0.000 1.014 364 T CA 1.161 63.285 62.100 0.039 0.000 1.155 364 T CB 0.237 69.141 68.868 0.060 0.000 0.872 364 T HN 0.036 nan 8.240 nan 0.000 0.440 365 D N 0.197 120.616 120.400 0.032 0.000 2.946 365 D HA -0.112 4.528 4.640 -0.001 0.000 0.202 365 D C 0.247 176.570 176.300 0.039 0.000 1.068 365 D CA 1.085 55.102 54.000 0.029 0.000 1.011 365 D CB -0.984 39.829 40.800 0.022 0.000 1.105 365 D HN 0.795 nan 8.370 nan 0.000 0.425 366 E N 0.742 120.977 120.200 0.058 0.000 2.259 366 E HA 0.112 4.462 4.350 -0.001 0.000 0.281 366 E C -0.426 176.237 176.600 0.104 0.000 1.027 366 E CA -0.386 56.060 56.400 0.078 0.000 0.838 366 E CB 0.689 30.452 29.700 0.106 0.000 1.066 366 E HN -0.084 nan 8.360 nan 0.000 0.401 367 D N 4.909 125.362 120.400 0.088 0.000 2.619 367 D HA 0.088 4.728 4.640 -0.001 0.000 0.224 367 D C -1.270 175.131 176.300 0.167 0.000 1.133 367 D CA 0.032 54.085 54.000 0.088 0.000 1.017 367 D CB -0.557 40.268 40.800 0.042 0.000 1.077 367 D HN 0.210 nan 8.370 nan 0.000 0.503 371 L N 2.536 123.638 121.223 -0.200 0.000 2.362 371 L HA 0.710 5.049 4.340 -0.001 0.000 0.271 371 L C -0.820 175.830 176.870 -0.366 0.000 1.002 371 L CA -0.827 53.856 54.840 -0.261 0.000 0.818 371 L CB 1.804 43.758 42.059 -0.175 0.000 1.298 371 L HN 0.516 nan 8.230 nan 0.000 0.420 372 I N 1.237 121.437 120.570 -0.618 0.000 2.478 372 I HA 0.231 4.401 4.170 -0.001 0.000 0.287 372 I C -0.297 175.451 176.117 -0.616 0.000 1.042 372 I CA -0.302 60.601 61.300 -0.661 0.000 1.067 372 I CB 2.480 39.937 38.000 -0.905 0.000 1.233 372 I HN 0.531 nan 8.210 nan 0.000 0.431 373 T N 7.610 122.030 114.554 -0.222 0.000 2.814 373 T HA 0.274 4.623 4.350 -0.001 0.000 0.297 373 T C -2.184 172.595 174.700 0.131 0.000 0.956 373 T CA -0.834 61.252 62.100 -0.024 0.000 1.123 373 T CB 0.604 69.514 68.868 0.070 0.000 0.902 373 T HN 0.362 nan 8.240 nan 0.000 0.528 374 P HA 0.459 nan 4.420 nan 0.000 0.282 374 P C -1.024 176.446 177.300 0.284 0.000 1.287 374 P CA -0.596 62.750 63.100 0.410 0.000 0.792 374 P CB 0.801 32.814 31.700 0.523 0.000 1.163 375 V N 0.570 120.643 119.914 0.264 0.000 2.495 375 V HA 0.348 4.467 4.120 -0.001 0.000 0.298 375 V C 0.778 176.955 176.094 0.138 0.000 1.031 375 V CA -0.883 61.518 62.300 0.168 0.000 0.871 375 V CB 1.289 33.187 31.823 0.125 0.000 0.988 375 V HN 0.586 nan 8.190 nan 0.000 0.432 376 R N 2.944 123.509 120.500 0.109 0.000 2.442 376 R HA 0.654 4.993 4.340 -0.001 0.000 0.291 376 R C -0.104 176.233 176.300 0.062 0.000 1.069 376 R CA 0.536 56.687 56.100 0.085 0.000 1.022 376 R CB 0.618 30.962 30.300 0.073 0.000 0.976 376 R HN 0.844 nan 8.270 nan 0.000 0.443 377 T N 0.000 114.585 114.554 0.052 0.000 3.816 377 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 377 T CA 0.000 62.120 62.100 0.034 0.000 1.349 377 T CB 0.000 68.884 68.868 0.026 0.000 0.612 377 T HN 0.000 nan 8.240 nan 0.000 0.658