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 1y7e_1_A DATA FIRST_RESID 4 DATA SEQUENCE QNPWIYLNEE EKNQILNFSE SYKKFISKFK TEREVTAYAL DKAKKLGFIN DATA SEQUENCE AEEKKNLXPG DKIFYTCREK SVAFAIIGKN PIEDGXNFIV SHTDSPRLDA DATA SEQUENCE KPSPISEENE LTFIKTNYYG GIKKYQWLST PLSIRGVVFL KNGEKVEINI DATA SEQUENCE GDNENDPVFV IPDILXXXXX XXXXXXXXXX XXXXXNLKIL IGSLPIETKE DATA SEQUENCE KNKVKLATLQ LIKEKYKIEE EDFVSSEIEI VPAGTAKDVG FDKALIGAYG DATA SEQUENCE QDDKICVFTS LESIFDLEET PNKTAICFLV DKEEIXXXXX XXXDSRYLEY DATA SEQUENCE FVSDXIFKIK KSEYNNLHVQ KALWNSKSIS ADVCAAINPX XXXXXXEQNA DATA SEQUENCE PQLGYGIPIX KYTXXXXXXX XXXXDAELVS YIRQLLNKNN IAWQVATLGK DATA SEQUENCE XXXXXGGTVA KFLAGYGIRT IDXGPAVISX HSPXEITSKF DLYNAYLAYK DATA SEQUENCE AFYRE 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.894 176.000 -0.177 0.000 1.003 4 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 4 Q CB 0.000 28.777 28.738 0.066 0.000 1.108 5 N N 2.088 120.650 118.700 -0.230 0.000 2.424 5 N HA -0.129 4.611 4.740 -0.000 0.000 0.295 5 N C -1.882 173.187 175.510 -0.735 0.000 1.468 5 N CA 1.037 53.598 53.050 -0.815 0.000 0.651 5 N CB 0.291 38.450 38.487 -0.546 0.000 0.969 5 N HN 0.171 nan 8.380 nan 0.000 0.482 6 P HA -0.223 nan 4.420 nan 0.000 0.219 6 P C 1.602 178.481 177.300 -0.701 0.000 1.153 6 P CA 1.570 64.192 63.100 -0.796 0.000 0.865 6 P CB -0.247 30.869 31.700 -0.973 0.000 0.788 7 W N 0.267 121.060 121.300 -0.844 0.000 2.290 7 W HA -0.256 4.404 4.660 -0.000 0.000 0.311 7 W C 1.552 177.888 176.519 -0.305 0.000 1.238 7 W CA 1.308 58.365 57.345 -0.480 0.000 1.255 7 W CB -0.591 28.642 29.460 -0.378 0.000 1.145 7 W HN -0.105 nan 8.180 nan 0.000 0.506 8 I N -0.098 120.309 120.570 -0.272 0.000 2.248 8 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 8 I C 1.856 177.934 176.117 -0.065 0.000 1.107 8 I CA 1.453 62.637 61.300 -0.194 0.000 1.373 8 I CB -1.930 35.947 38.000 -0.205 0.000 1.055 8 I HN 0.135 nan 8.210 nan 0.000 0.418 9 Y N 0.071 120.287 120.300 -0.140 0.000 2.529 9 Y HA 0.181 4.731 4.550 -0.000 0.000 0.290 9 Y C 1.289 177.105 175.900 -0.139 0.000 1.177 9 Y CA -0.827 57.207 58.100 -0.111 0.000 1.305 9 Y CB 0.003 38.420 38.460 -0.072 0.000 1.047 9 Y HN 0.036 nan 8.280 nan 0.000 0.522 10 L N 1.423 122.568 121.223 -0.131 0.000 2.469 10 L HA 0.206 4.545 4.340 -0.000 0.000 0.253 10 L C 0.132 176.884 176.870 -0.198 0.000 1.143 10 L CA -0.776 53.936 54.840 -0.213 0.000 0.804 10 L CB 0.616 42.391 42.059 -0.473 0.000 1.214 10 L HN 0.235 nan 8.230 nan 0.000 0.476 11 N N -1.056 117.541 118.700 -0.172 0.000 2.312 11 N HA 0.152 4.892 4.740 -0.000 0.000 0.296 11 N C 0.066 175.500 175.510 -0.128 0.000 1.193 11 N CA -0.631 52.346 53.050 -0.121 0.000 0.773 11 N CB 1.666 40.115 38.487 -0.064 0.000 1.435 11 N HN 0.432 nan 8.380 nan 0.000 0.484 12 E N 0.819 120.969 120.200 -0.082 0.000 2.164 12 E HA -0.307 4.043 4.350 -0.000 0.000 0.206 12 E C 1.090 177.660 176.600 -0.049 0.000 1.032 12 E CA 1.857 58.226 56.400 -0.052 0.000 0.832 12 E CB -0.169 29.520 29.700 -0.019 0.000 0.742 12 E HN 0.812 nan 8.360 nan 0.000 0.460 13 E N 1.120 121.293 120.200 -0.045 0.000 2.002 13 E HA -0.206 4.144 4.350 -0.000 0.000 0.205 13 E C 1.960 178.523 176.600 -0.061 0.000 1.020 13 E CA 1.856 58.235 56.400 -0.036 0.000 0.856 13 E CB -0.169 29.517 29.700 -0.023 0.000 0.788 13 E HN 0.289 nan 8.360 nan 0.000 0.477 14 E N 0.259 120.414 120.200 -0.075 0.000 2.108 14 E HA -0.300 4.050 4.350 -0.000 0.000 0.203 14 E C 2.183 178.684 176.600 -0.164 0.000 1.022 14 E CA 1.770 58.107 56.400 -0.104 0.000 0.823 14 E CB -0.214 29.437 29.700 -0.082 0.000 0.744 14 E HN 0.225 nan 8.360 nan 0.000 0.456 15 K N 0.336 120.620 120.400 -0.193 0.000 2.113 15 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 15 K C 1.911 178.501 176.600 -0.017 0.000 1.047 15 K CA 1.186 57.362 56.287 -0.186 0.000 0.928 15 K CB -0.137 32.237 32.500 -0.209 0.000 0.716 15 K HN 0.126 nan 8.250 nan 0.000 0.446 16 N N 1.071 119.753 118.700 -0.029 0.000 2.216 16 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 16 N C 1.767 177.253 175.510 -0.039 0.000 1.017 16 N CA 0.961 54.013 53.050 0.003 0.000 0.861 16 N CB -0.011 38.480 38.487 0.007 0.000 0.986 16 N HN 0.334 nan 8.380 nan 0.000 0.428 17 Q N 0.634 120.359 119.800 -0.124 0.000 2.096 17 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 17 Q C 2.107 177.877 176.000 -0.384 0.000 0.982 17 Q CA 1.017 56.676 55.803 -0.240 0.000 0.850 17 Q CB -0.092 28.435 28.738 -0.352 0.000 0.901 17 Q HN 0.420 nan 8.270 nan 0.000 0.422 18 I N 0.542 120.881 120.570 -0.386 0.000 2.163 18 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 18 I C 2.180 178.337 176.117 0.066 0.000 1.081 18 I CA 1.087 62.252 61.300 -0.225 0.000 1.353 18 I CB -0.268 37.761 38.000 0.047 0.000 1.054 18 I HN 0.187 nan 8.210 nan 0.000 0.407 19 L N 0.614 121.899 121.223 0.103 0.000 2.187 19 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 19 L C 2.195 179.133 176.870 0.113 0.000 1.100 19 L CA 1.101 56.018 54.840 0.127 0.000 0.765 19 L CB -0.724 41.408 42.059 0.123 0.000 0.904 19 L HN 0.376 nan 8.230 nan 0.000 0.437 20 N N -0.356 118.404 118.700 0.101 0.000 2.220 20 N HA -0.135 4.605 4.740 -0.000 0.000 0.182 20 N C 1.779 177.397 175.510 0.180 0.000 1.023 20 N CA 0.979 54.098 53.050 0.115 0.000 0.856 20 N CB -0.317 38.227 38.487 0.096 0.000 0.997 20 N HN 0.167 nan 8.380 nan 0.000 0.429 21 F N 2.634 122.610 119.950 0.044 0.000 2.202 21 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 21 F C 2.555 178.483 175.800 0.213 0.000 1.082 21 F CA 1.352 59.428 58.000 0.126 0.000 1.313 21 F CB -0.239 38.830 39.000 0.114 0.000 1.024 21 F HN 0.048 nan 8.300 nan 0.000 0.495 22 S N -0.955 114.898 115.700 0.255 0.000 2.414 22 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 22 S C 1.819 176.485 174.600 0.110 0.000 1.022 22 S CA 0.809 59.131 58.200 0.203 0.000 0.958 22 S CB -0.453 62.871 63.200 0.207 0.000 0.797 22 S HN 0.366 nan 8.310 nan 0.000 0.493 23 E N 2.115 122.363 120.200 0.079 0.000 2.106 23 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 23 E C 2.336 178.936 176.600 -0.000 0.000 0.984 23 E CA 1.171 57.590 56.400 0.032 0.000 0.806 23 E CB -0.642 29.084 29.700 0.043 0.000 0.750 23 E HN 0.609 nan 8.360 nan 0.000 0.458 24 S N 0.871 116.583 115.700 0.020 0.000 2.348 24 S HA -0.182 4.288 4.470 -0.000 0.000 0.221 24 S C 1.858 176.374 174.600 -0.140 0.000 1.033 24 S CA 1.184 59.399 58.200 0.025 0.000 1.010 24 S CB -0.576 62.690 63.200 0.109 0.000 0.891 24 S HN 0.336 nan 8.310 nan 0.000 0.442 25 Y N 3.000 123.007 120.300 -0.488 0.000 2.193 25 Y HA -0.181 4.369 4.550 -0.000 0.000 0.285 25 Y C 1.920 177.580 175.900 -0.400 0.000 1.166 25 Y CA 1.291 58.821 58.100 -0.949 0.000 1.181 25 Y CB -0.311 37.754 38.460 -0.658 0.000 0.976 25 Y HN 0.114 nan 8.280 nan 0.000 0.520 26 K N 0.332 120.505 120.400 -0.379 0.000 1.980 26 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 26 K C 1.981 178.398 176.600 -0.306 0.000 1.043 26 K CA 1.608 57.665 56.287 -0.383 0.000 0.938 26 K CB -0.351 32.036 32.500 -0.189 0.000 0.724 26 K HN 0.264 nan 8.250 nan 0.000 0.438 27 K N 0.308 120.604 120.400 -0.174 0.000 2.293 27 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 27 K C 1.966 178.474 176.600 -0.152 0.000 1.045 27 K CA 1.446 57.656 56.287 -0.128 0.000 0.933 27 K CB -0.272 32.209 32.500 -0.032 0.000 0.736 27 K HN 0.112 nan 8.250 nan 0.000 0.463 28 F N 1.977 121.726 119.950 -0.335 0.000 2.049 28 F HA -0.110 4.417 4.527 -0.000 0.000 0.288 28 F C 1.783 177.383 175.800 -0.333 0.000 1.141 28 F CA 0.963 58.770 58.000 -0.321 0.000 1.165 28 F CB -0.456 38.223 39.000 -0.534 0.000 1.012 28 F HN -0.127 nan 8.300 nan 0.000 0.475 29 I N 0.251 120.243 120.570 -0.963 0.000 2.423 29 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 29 I C 2.092 177.876 176.117 -0.555 0.000 1.151 29 I CA 1.436 62.206 61.300 -0.884 0.000 1.421 29 I CB -2.014 35.583 38.000 -0.672 0.000 1.079 29 I HN 0.112 nan 8.210 nan 0.000 0.431 30 S N 0.908 116.324 115.700 -0.472 0.000 2.356 30 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 30 S C 1.891 176.262 174.600 -0.382 0.000 1.032 30 S CA 1.429 59.427 58.200 -0.337 0.000 1.005 30 S CB -0.266 62.770 63.200 -0.275 0.000 0.867 30 S HN 0.539 nan 8.310 nan 0.000 0.449 31 K N 0.308 120.370 120.400 -0.564 0.000 1.991 31 K HA 0.067 4.387 4.320 -0.000 0.000 0.208 31 K C -0.226 175.883 176.600 -0.817 0.000 1.038 31 K CA 0.698 56.509 56.287 -0.792 0.000 0.943 31 K CB -0.235 31.503 32.500 -1.268 0.000 0.736 31 K HN 0.257 nan 8.250 nan 0.000 0.440 32 F N 1.981 121.722 119.950 -0.348 0.000 2.438 32 F HA 0.170 4.697 4.527 -0.000 0.000 0.360 32 F C 1.152 176.783 175.800 -0.282 0.000 1.118 32 F CA -0.058 57.773 58.000 -0.283 0.000 1.164 32 F CB 0.756 39.571 39.000 -0.309 0.000 1.131 32 F HN -0.066 nan 8.300 nan 0.000 0.527 33 K N 0.258 120.670 120.400 0.021 0.000 2.399 33 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 33 K C 0.763 177.478 176.600 0.191 0.000 1.117 33 K CA 0.351 56.709 56.287 0.117 0.000 0.965 33 K CB 0.633 33.257 32.500 0.207 0.000 0.983 33 K HN 0.679 nan 8.250 nan 0.000 0.531 34 T N -0.558 114.090 114.554 0.158 0.000 2.952 34 T HA 0.093 4.443 4.350 -0.000 0.000 0.286 34 T C 1.261 176.043 174.700 0.136 0.000 1.024 34 T CA -0.775 61.415 62.100 0.150 0.000 1.029 34 T CB 1.878 70.813 68.868 0.111 0.000 1.094 34 T HN 0.088 nan 8.240 nan 0.000 0.515 35 E N 2.298 122.567 120.200 0.116 0.000 2.070 35 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 35 E C 1.802 178.463 176.600 0.102 0.000 1.004 35 E CA 1.317 57.782 56.400 0.108 0.000 0.805 35 E CB -0.454 29.291 29.700 0.075 0.000 0.744 35 E HN 0.760 nan 8.360 nan 0.000 0.451 36 R N 0.814 121.365 120.500 0.085 0.000 2.070 36 R HA -0.103 4.237 4.340 -0.000 0.000 0.233 36 R C 2.603 178.971 176.300 0.114 0.000 1.137 36 R CA 1.852 58.002 56.100 0.082 0.000 0.945 36 R CB -0.317 30.023 30.300 0.067 0.000 0.845 36 R HN 0.404 nan 8.270 nan 0.000 0.430 37 E N 0.133 120.423 120.200 0.150 0.000 2.058 37 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 37 E C 2.034 178.769 176.600 0.225 0.000 0.997 37 E CA 1.504 58.050 56.400 0.242 0.000 0.801 37 E CB -0.069 29.807 29.700 0.293 0.000 0.746 37 E HN 0.098 nan 8.360 nan 0.000 0.450 38 V N 1.052 121.089 119.914 0.204 0.000 2.427 38 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 38 V C 2.246 178.467 176.094 0.212 0.000 1.051 38 V CA 1.989 64.419 62.300 0.216 0.000 1.048 38 V CB -0.615 31.359 31.823 0.252 0.000 0.666 38 V HN 0.336 nan 8.190 nan 0.000 0.456 39 T N 0.505 115.150 114.554 0.152 0.000 2.708 39 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 39 T C 2.111 176.858 174.700 0.078 0.000 1.037 39 T CA 1.657 63.829 62.100 0.119 0.000 1.146 39 T CB -0.413 68.500 68.868 0.075 0.000 0.865 39 T HN 0.570 nan 8.240 nan 0.000 0.435 40 A N 0.858 123.712 122.820 0.056 0.000 1.883 40 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 40 A C 2.056 179.605 177.584 -0.058 0.000 1.186 40 A CA 1.893 53.940 52.037 0.016 0.000 0.624 40 A CB -1.152 17.883 19.000 0.058 0.000 0.822 40 A HN 0.608 nan 8.150 nan 0.000 0.444 41 Y N 0.808 120.932 120.300 -0.294 0.000 2.030 41 Y HA -0.224 4.326 4.550 -0.000 0.000 0.274 41 Y C 2.667 178.478 175.900 -0.149 0.000 1.153 41 Y CA 1.861 59.672 58.100 -0.482 0.000 1.115 41 Y CB -1.002 36.872 38.460 -0.975 0.000 0.969 41 Y HN 0.325 nan 8.280 nan 0.000 0.488 42 A N 0.915 123.617 122.820 -0.197 0.000 1.869 42 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 42 A C 2.480 180.035 177.584 -0.047 0.000 1.203 42 A CA 2.356 54.328 52.037 -0.108 0.000 0.638 42 A CB -1.490 17.702 19.000 0.321 0.000 0.831 42 A HN 0.658 nan 8.150 nan 0.000 0.450 43 L N -0.733 120.534 121.223 0.073 0.000 2.013 43 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 43 L C 2.222 178.962 176.870 -0.215 0.000 1.073 43 L CA 1.868 56.677 54.840 -0.052 0.000 0.753 43 L CB -0.597 41.381 42.059 -0.136 0.000 0.890 43 L HN 0.409 nan 8.230 nan 0.000 0.432 44 D N -0.496 119.778 120.400 -0.210 0.000 2.178 44 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 44 D C 2.207 178.333 176.300 -0.290 0.000 0.980 44 D CA 0.879 54.761 54.000 -0.197 0.000 0.842 44 D CB -0.020 40.703 40.800 -0.129 0.000 0.948 44 D HN 0.198 nan 8.370 nan 0.000 0.472 45 K N 0.673 120.799 120.400 -0.456 0.000 2.057 45 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 45 K C 2.001 178.134 176.600 -0.778 0.000 1.049 45 K CA 0.905 56.818 56.287 -0.623 0.000 0.931 45 K CB -0.182 31.852 32.500 -0.776 0.000 0.714 45 K HN 0.043 nan 8.250 nan 0.000 0.440 46 A N 1.605 123.960 122.820 -0.775 0.000 2.014 46 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 46 A C 1.967 179.456 177.584 -0.158 0.000 1.163 46 A CA 1.015 52.630 52.037 -0.703 0.000 0.652 46 A CB -0.109 18.388 19.000 -0.839 0.000 0.808 46 A HN 0.124 nan 8.150 nan 0.000 0.449 47 K N 0.758 121.058 120.400 -0.168 0.000 2.057 47 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 47 K C 0.742 177.341 176.600 -0.002 0.000 1.049 47 K CA 1.095 57.376 56.287 -0.010 0.000 0.931 47 K CB -0.248 32.225 32.500 -0.046 0.000 0.714 47 K HN 0.556 nan 8.250 nan 0.000 0.440 48 K N 0.298 120.640 120.400 -0.097 0.000 2.525 48 K HA 0.165 4.484 4.320 -0.000 0.000 0.262 48 K C 1.232 177.779 176.600 -0.088 0.000 1.049 48 K CA -0.369 55.866 56.287 -0.086 0.000 0.961 48 K CB 0.360 32.784 32.500 -0.126 0.000 1.258 48 K HN -0.103 nan 8.250 nan 0.000 0.501 49 L N -1.040 120.131 121.223 -0.086 0.000 5.337 49 L HA -0.353 3.987 4.340 -0.000 0.000 0.446 49 L C 1.037 177.923 176.870 0.027 0.000 1.007 49 L CA 1.087 55.894 54.840 -0.055 0.000 1.109 49 L CB -1.643 40.315 42.059 -0.168 0.000 1.666 49 L HN 1.151 nan 8.230 nan 0.000 0.714 50 G N -1.642 107.191 108.800 0.056 0.000 2.144 50 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 50 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 50 G C -0.034 174.901 174.900 0.059 0.000 0.988 50 G CA 0.005 45.126 45.100 0.034 0.000 0.659 50 G HN 0.156 nan 8.290 nan 0.000 0.522 51 F N 0.696 120.677 119.950 0.051 0.000 2.443 51 F HA 0.644 5.171 4.527 -0.000 0.000 0.353 51 F C 1.197 177.172 175.800 0.291 0.000 1.101 51 F CA -0.447 57.669 58.000 0.193 0.000 1.226 51 F CB 0.738 39.930 39.000 0.319 0.000 1.140 51 F HN -0.022 nan 8.300 nan 0.000 0.557 52 I N 2.798 123.538 120.570 0.283 0.000 2.562 52 I HA 0.187 4.357 4.170 -0.000 0.000 0.301 52 I C 0.195 176.042 176.117 -0.451 0.000 1.003 52 I CA -1.113 60.214 61.300 0.045 0.000 1.127 52 I CB 1.476 39.442 38.000 -0.057 0.000 1.304 52 I HN 0.508 nan 8.210 nan 0.000 0.446 53 N N 2.818 121.067 118.700 -0.751 0.000 2.441 53 N HA 0.030 4.770 4.740 -0.000 0.000 0.251 53 N C 0.805 175.853 175.510 -0.770 0.000 1.242 53 N CA 0.530 52.823 53.050 -1.263 0.000 0.898 53 N CB 1.563 39.664 38.487 -0.643 0.000 1.100 53 N HN 0.796 nan 8.380 nan 0.000 0.443 54 A N 3.991 126.276 122.820 -0.893 0.000 1.892 54 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 54 A C 0.956 178.301 177.584 -0.398 0.000 1.188 54 A CA 1.334 52.898 52.037 -0.789 0.000 0.631 54 A CB -0.508 17.722 19.000 -1.284 0.000 0.822 54 A HN 0.850 nan 8.150 nan 0.000 0.447 55 E N -1.824 118.196 120.200 -0.301 0.000 2.421 55 E HA 0.268 4.618 4.350 -0.000 0.000 0.253 55 E C 0.233 176.744 176.600 -0.148 0.000 1.277 55 E CA 0.140 56.443 56.400 -0.161 0.000 0.968 55 E CB 0.089 29.729 29.700 -0.101 0.000 1.040 55 E HN 0.420 nan 8.360 nan 0.000 0.512 56 E N -1.177 118.969 120.200 -0.089 0.000 3.799 56 E HA -0.241 4.109 4.350 -0.000 0.000 0.320 56 E C -0.539 176.014 176.600 -0.078 0.000 0.760 56 E CA 1.206 57.562 56.400 -0.072 0.000 1.153 56 E CB -0.543 29.111 29.700 -0.076 0.000 1.589 56 E HN 0.071 nan 8.360 nan 0.000 0.448 57 K N 0.156 120.499 120.400 -0.095 0.000 2.621 57 K HA 0.279 4.599 4.320 -0.000 0.000 0.233 57 K C -0.163 176.405 176.600 -0.054 0.000 0.972 57 K CA -0.308 55.927 56.287 -0.087 0.000 0.988 57 K CB 0.701 33.122 32.500 -0.132 0.000 1.187 57 K HN -0.047 nan 8.250 nan 0.000 0.471 58 K N 0.957 121.341 120.400 -0.028 0.000 2.361 58 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 58 K C -0.221 176.375 176.600 -0.007 0.000 1.032 58 K CA 0.054 56.343 56.287 0.002 0.000 1.048 58 K CB 0.273 32.779 32.500 0.011 0.000 0.842 58 K HN 0.452 nan 8.250 nan 0.000 0.526 59 N N 0.936 119.621 118.700 -0.026 0.000 2.493 59 N HA 0.411 5.151 4.740 -0.000 0.000 0.275 59 N C -0.532 174.958 175.510 -0.034 0.000 1.186 59 N CA -0.267 52.764 53.050 -0.033 0.000 0.978 59 N CB 1.167 39.632 38.487 -0.038 0.000 1.184 59 N HN -0.099 nan 8.380 nan 0.000 0.487 63 G N 0.984 109.739 108.800 -0.076 0.000 2.217 63 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 63 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 63 G C -0.076 174.748 174.900 -0.126 0.000 0.990 63 G CA 0.125 45.169 45.100 -0.093 0.000 0.627 63 G HN 0.676 nan 8.290 nan 0.000 0.522 64 D N 1.461 121.793 120.400 -0.113 0.000 2.417 64 D HA 0.442 5.082 4.640 -0.000 0.000 0.250 64 D C 0.561 176.745 176.300 -0.192 0.000 1.166 64 D CA 0.611 54.531 54.000 -0.134 0.000 0.881 64 D CB 0.557 41.302 40.800 -0.092 0.000 1.164 64 D HN 0.306 nan 8.370 nan 0.000 0.467 65 K N 3.458 123.669 120.400 -0.315 0.000 2.316 65 K HA 0.462 4.782 4.320 -0.000 0.000 0.267 65 K C -0.097 176.330 176.600 -0.289 0.000 1.025 65 K CA -0.539 55.382 56.287 -0.611 0.000 0.896 65 K CB 1.106 32.792 32.500 -1.356 0.000 1.124 65 K HN 0.486 nan 8.250 nan 0.000 0.451 66 I N -0.504 120.102 120.570 0.061 0.000 3.294 66 I HA 0.760 4.930 4.170 -0.000 0.000 0.311 66 I C -1.125 175.290 176.117 0.497 0.000 1.111 66 I CA -1.301 60.093 61.300 0.158 0.000 0.976 66 I CB 1.825 39.792 38.000 -0.056 0.000 1.260 66 I HN 0.468 nan 8.210 nan 0.000 0.474 67 F N 0.110 120.126 119.950 0.109 0.000 2.665 67 F HA 0.666 5.193 4.527 -0.000 0.000 0.308 67 F C -2.458 173.202 175.800 -0.234 0.000 1.112 67 F CA -1.104 56.928 58.000 0.054 0.000 0.972 67 F CB 0.946 40.068 39.000 0.202 0.000 1.295 67 F HN 0.406 nan 8.300 nan 0.000 0.440 68 Y N 1.180 121.495 120.300 0.025 0.000 2.341 68 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 68 Y C 0.330 176.362 175.900 0.221 0.000 0.965 68 Y CA -0.929 57.180 58.100 0.014 0.000 1.108 68 Y CB 2.127 40.442 38.460 -0.241 0.000 1.180 68 Y HN 0.900 nan 8.280 nan 0.000 0.458 69 T N 2.536 117.333 114.554 0.406 0.000 2.799 69 T HA 0.228 4.578 4.350 -0.000 0.000 0.286 69 T C 0.471 175.290 174.700 0.198 0.000 0.973 69 T CA -0.332 61.931 62.100 0.272 0.000 1.035 69 T CB 0.635 69.658 68.868 0.259 0.000 0.932 69 T HN 0.978 nan 8.240 nan 0.000 0.469 70 C N 4.506 123.744 119.300 -0.104 0.000 5.290 70 C HA 0.527 4.987 4.460 -0.000 0.000 0.266 70 C C 0.939 175.846 174.990 -0.138 0.000 1.579 70 C CA -0.054 58.698 59.018 -0.444 0.000 1.655 70 C CB -0.309 27.011 27.740 -0.701 0.000 1.954 70 C HN 0.954 nan 8.230 nan 0.000 0.584 71 R N 0.302 120.737 120.500 -0.109 0.000 2.837 71 R HA 0.153 4.493 4.340 -0.000 0.000 0.245 71 R C 0.068 176.359 176.300 -0.015 0.000 1.712 71 R CA 0.325 56.402 56.100 -0.037 0.000 1.539 71 R CB 0.090 30.363 30.300 -0.045 0.000 1.490 71 R HN 0.803 nan 8.270 nan 0.000 0.667 72 E N -0.657 119.547 120.200 0.007 0.000 3.449 72 E HA -0.376 3.974 4.350 -0.000 0.000 0.289 72 E C -0.083 176.529 176.600 0.020 0.000 0.870 72 E CA 1.713 58.127 56.400 0.024 0.000 0.946 72 E CB -0.751 28.976 29.700 0.045 0.000 1.476 72 E HN 0.489 nan 8.360 nan 0.000 0.466 73 K N 0.143 120.541 120.400 -0.004 0.000 2.438 73 K HA 0.227 4.547 4.320 -0.000 0.000 0.206 73 K C 0.045 176.642 176.600 -0.005 0.000 1.081 73 K CA 0.572 56.860 56.287 0.002 0.000 1.053 73 K CB 1.549 34.041 32.500 -0.014 0.000 0.908 73 K HN 0.135 nan 8.250 nan 0.000 0.556 74 S N 0.361 116.045 115.700 -0.027 0.000 2.579 74 S HA 0.642 5.112 4.470 -0.000 0.000 0.272 74 S C -1.387 173.213 174.600 -0.000 0.000 1.141 74 S CA -0.635 57.555 58.200 -0.017 0.000 0.843 74 S CB 1.657 64.818 63.200 -0.065 0.000 1.122 74 S HN -0.085 nan 8.310 nan 0.000 0.468 75 V N 1.003 120.952 119.914 0.059 0.000 3.188 75 V HA 0.935 5.055 4.120 -0.000 0.000 0.305 75 V C 0.881 176.954 176.094 -0.035 0.000 1.232 75 V CA -0.364 61.870 62.300 -0.111 0.000 1.043 75 V CB 0.893 32.403 31.823 -0.522 0.000 1.068 75 V HN 1.147 nan 8.190 nan 0.000 0.439 76 A N 0.251 122.882 122.820 -0.314 0.000 2.666 76 A HA 0.817 5.137 4.320 -0.000 0.000 0.221 76 A C 0.184 177.622 177.584 -0.242 0.000 2.097 76 A CA 0.133 51.960 52.037 -0.350 0.000 0.835 76 A CB -0.249 18.497 19.000 -0.422 0.000 1.409 76 A HN 1.428 nan 8.150 nan 0.000 0.531 77 F N -2.137 117.895 119.950 0.136 0.000 2.163 77 F HA 0.121 4.648 4.527 -0.000 0.000 0.512 77 F C -0.119 175.774 175.800 0.156 0.000 1.277 77 F CA 0.193 58.275 58.000 0.137 0.000 1.643 77 F CB -1.225 37.731 39.000 -0.074 0.000 2.621 77 F HN 0.774 nan 8.300 nan 0.000 0.726 78 A N 4.743 127.841 122.820 0.462 0.000 2.449 78 A HA 0.933 5.253 4.320 -0.000 0.000 0.302 78 A C -0.819 176.911 177.584 0.244 0.000 1.048 78 A CA -0.647 51.542 52.037 0.253 0.000 0.708 78 A CB 1.608 20.701 19.000 0.154 0.000 1.274 78 A HN 0.547 nan 8.150 nan 0.000 0.410 79 I N 2.915 123.537 120.570 0.086 0.000 2.382 79 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 79 I C -0.857 175.224 176.117 -0.059 0.000 1.007 79 I CA -0.715 60.568 61.300 -0.029 0.000 1.142 79 I CB 1.443 39.407 38.000 -0.059 0.000 1.289 79 I HN 0.476 nan 8.210 nan 0.000 0.453 80 I N 5.421 125.956 120.570 -0.059 0.000 2.618 80 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 80 I C 1.108 177.185 176.117 -0.067 0.000 1.146 80 I CA 0.641 61.908 61.300 -0.055 0.000 1.425 80 I CB 0.556 38.529 38.000 -0.045 0.000 1.383 80 I HN 0.566 nan 8.210 nan 0.000 0.562 81 G N 4.941 113.702 108.800 -0.065 0.000 2.511 81 G HA2 0.388 4.348 3.960 -0.000 0.000 0.316 81 G HA3 0.388 4.348 3.960 -0.000 0.000 0.316 81 G C 0.611 175.480 174.900 -0.051 0.000 1.210 81 G CA -0.583 44.480 45.100 -0.061 0.000 0.969 81 G HN 0.622 nan 8.290 nan 0.000 0.492 82 K N -0.174 120.199 120.400 -0.045 0.000 2.026 82 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 82 K C 0.653 177.232 176.600 -0.036 0.000 1.048 82 K CA 0.833 57.096 56.287 -0.039 0.000 0.929 82 K CB -0.197 32.283 32.500 -0.033 0.000 0.713 82 K HN 0.351 nan 8.250 nan 0.000 0.439 83 N N 1.722 120.401 118.700 -0.035 0.000 2.381 83 N HA 0.064 4.804 4.740 -0.000 0.000 0.241 83 N C -2.554 172.936 175.510 -0.034 0.000 1.279 83 N CA -1.204 51.827 53.050 -0.032 0.000 0.896 83 N CB -0.343 38.126 38.487 -0.029 0.000 1.118 83 N HN -0.111 nan 8.380 nan 0.000 0.438 84 P HA 0.035 nan 4.420 nan 0.000 0.263 84 P C 0.982 178.264 177.300 -0.031 0.000 1.195 84 P CA -0.262 62.816 63.100 -0.035 0.000 0.762 84 P CB 0.380 32.060 31.700 -0.033 0.000 0.799 85 I N 3.645 124.194 120.570 -0.035 0.000 2.623 85 I HA -0.237 3.933 4.170 -0.000 0.000 0.261 85 I C 1.583 177.695 176.117 -0.009 0.000 1.204 85 I CA 1.599 62.883 61.300 -0.026 0.000 1.444 85 I CB -0.485 37.500 38.000 -0.025 0.000 1.094 85 I HN 0.371 nan 8.210 nan 0.000 0.451 86 E N -0.096 120.097 120.200 -0.012 0.000 2.152 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 86 E C 1.321 177.939 176.600 0.029 0.000 0.983 86 E CA 0.983 57.392 56.400 0.015 0.000 0.818 86 E CB -0.271 29.432 29.700 0.004 0.000 0.758 86 E HN 0.575 nan 8.360 nan 0.000 0.467 87 D N 0.441 120.847 120.400 0.011 0.000 2.378 87 D HA 0.055 4.695 4.640 -0.000 0.000 0.227 87 D C 0.990 177.301 176.300 0.017 0.000 1.012 87 D CA 0.836 54.843 54.000 0.012 0.000 0.905 87 D CB 0.456 41.255 40.800 -0.003 0.000 0.895 87 D HN 0.187 nan 8.370 nan 0.000 0.532 91 F N 1.102 121.250 119.950 0.330 0.000 2.432 91 F HA 0.555 5.082 4.527 -0.000 0.000 0.329 91 F C 1.478 177.438 175.800 0.267 0.000 1.076 91 F CA -0.736 57.447 58.000 0.305 0.000 1.018 91 F CB 1.124 40.243 39.000 0.197 0.000 1.201 91 F HN 0.372 nan 8.300 nan 0.000 0.489 92 I N 0.145 120.961 120.570 0.410 0.000 3.443 92 I HA 0.171 4.341 4.170 -0.000 0.000 0.277 92 I C -0.298 175.895 176.117 0.126 0.000 1.169 92 I CA 0.524 61.887 61.300 0.106 0.000 1.419 92 I CB 0.390 38.380 38.000 -0.015 0.000 1.331 92 I HN 0.261 nan 8.210 nan 0.000 0.458 93 V N 1.963 122.056 119.914 0.299 0.000 3.802 93 V HA -0.161 3.959 4.120 -0.000 0.000 0.508 93 V C -0.231 175.950 176.094 0.145 0.000 0.682 93 V CA 0.460 62.932 62.300 0.286 0.000 2.028 93 V CB -2.306 29.716 31.823 0.331 0.000 2.432 93 V HN 0.585 nan 8.190 nan 0.000 0.510 94 S N 2.700 118.473 115.700 0.121 0.000 2.546 94 S HA 0.816 5.286 4.470 -0.000 0.000 0.274 94 S C -0.798 173.858 174.600 0.093 0.000 1.121 94 S CA -0.637 57.612 58.200 0.082 0.000 0.887 94 S CB 2.040 65.261 63.200 0.034 0.000 1.094 94 S HN 1.618 nan 8.310 nan 0.000 0.474 95 H N -1.267 117.850 119.070 0.078 0.000 2.527 95 H HA 0.600 5.156 4.556 -0.000 0.000 0.321 95 H C 1.130 176.517 175.328 0.100 0.000 1.087 95 H CA -0.116 55.969 56.048 0.062 0.000 1.337 95 H CB 1.178 30.977 29.762 0.061 0.000 1.440 95 H HN 0.604 nan 8.280 nan 0.000 0.490 96 T N 1.363 116.010 114.554 0.156 0.000 2.904 96 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 96 T C 0.594 175.402 174.700 0.180 0.000 1.059 96 T CA 0.828 63.015 62.100 0.145 0.000 1.137 96 T CB -0.591 68.356 68.868 0.132 0.000 0.879 96 T HN 0.887 nan 8.240 nan 0.000 0.467 97 D N 0.735 121.291 120.400 0.260 0.000 2.360 97 D HA 0.370 5.010 4.640 -0.000 0.000 0.242 97 D C -0.471 176.054 176.300 0.375 0.000 1.184 97 D CA -0.167 54.007 54.000 0.290 0.000 0.930 97 D CB 1.212 42.179 40.800 0.279 0.000 1.161 97 D HN 0.191 nan 8.370 nan 0.000 0.447 98 S N -0.715 115.189 115.700 0.340 0.000 2.565 98 S HA 0.459 4.929 4.470 -0.000 0.000 0.269 98 S C -2.818 172.017 174.600 0.392 0.000 1.153 98 S CA -1.058 57.324 58.200 0.304 0.000 0.835 98 S CB 1.742 64.994 63.200 0.087 0.000 1.122 98 S HN 0.328 nan 8.310 nan 0.000 0.462 99 P HA 0.312 nan 4.420 nan 0.000 0.264 99 P C -0.646 176.935 177.300 0.470 0.000 1.193 99 P CA 0.188 63.460 63.100 0.288 0.000 0.763 99 P CB 0.366 32.149 31.700 0.138 0.000 0.810 100 R N 2.485 123.165 120.500 0.301 0.000 3.317 100 R HA 0.524 4.864 4.340 -0.000 0.000 0.259 100 R C 0.057 176.254 176.300 -0.171 0.000 1.143 100 R CA -0.786 55.389 56.100 0.125 0.000 0.969 100 R CB 0.245 30.687 30.300 0.237 0.000 1.465 100 R HN 0.077 nan 8.270 nan 0.000 0.430 101 L N -0.551 120.579 121.223 -0.156 0.000 2.467 101 L HA 0.311 4.651 4.340 -0.000 0.000 0.213 101 L C -0.661 176.119 176.870 -0.150 0.000 1.053 101 L CA 0.029 54.741 54.840 -0.212 0.000 0.847 101 L CB -0.092 41.845 42.059 -0.203 0.000 1.075 101 L HN 0.603 nan 8.230 nan 0.000 0.479 102 D N 1.470 121.807 120.400 -0.105 0.000 4.733 102 D HA -0.120 4.520 4.640 -0.000 0.000 0.239 102 D C 0.062 176.280 176.300 -0.136 0.000 1.075 102 D CA 0.884 54.813 54.000 -0.117 0.000 1.258 102 D CB -0.189 40.533 40.800 -0.130 0.000 0.761 102 D HN 0.311 nan 8.370 nan 0.000 0.378 103 A N 3.133 125.882 122.820 -0.119 0.000 2.445 103 A HA 0.277 4.597 4.320 -0.000 0.000 0.242 103 A C 0.961 178.470 177.584 -0.123 0.000 1.075 103 A CA -0.040 51.913 52.037 -0.139 0.000 0.777 103 A CB 0.597 19.500 19.000 -0.161 0.000 1.013 103 A HN 0.367 nan 8.150 nan 0.000 0.493 104 K N 1.772 122.092 120.400 -0.133 0.000 2.230 104 K HA 0.127 4.447 4.320 -0.000 0.000 0.253 104 K C -1.710 174.852 176.600 -0.063 0.000 1.008 104 K CA -1.192 55.034 56.287 -0.102 0.000 0.910 104 K CB 0.126 32.565 32.500 -0.102 0.000 0.994 104 K HN 0.366 nan 8.250 nan 0.000 0.495 105 P HA -0.148 nan 4.420 nan 0.000 0.216 105 P C 0.196 177.519 177.300 0.039 0.000 1.150 105 P CA 1.335 64.442 63.100 0.013 0.000 0.843 105 P CB 0.298 32.001 31.700 0.004 0.000 0.787 106 S N -1.284 114.417 115.700 0.002 0.000 2.399 106 S HA 0.308 4.778 4.470 -0.000 0.000 0.215 106 S C -1.868 172.696 174.600 -0.059 0.000 1.456 106 S CA -1.471 56.733 58.200 0.007 0.000 1.199 106 S CB 0.292 63.500 63.200 0.014 0.000 1.063 106 S HN 0.001 nan 8.310 nan 0.000 0.476 107 P HA 0.193 nan 4.420 nan 0.000 0.226 107 P C 0.134 177.322 177.300 -0.187 0.000 1.160 107 P CA 0.024 63.004 63.100 -0.200 0.000 0.837 107 P CB 0.079 31.595 31.700 -0.308 0.000 0.860 108 I N 2.209 122.641 120.570 -0.229 0.000 2.587 108 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 108 I C 0.938 177.042 176.117 -0.022 0.000 1.134 108 I CA 0.246 61.468 61.300 -0.130 0.000 1.410 108 I CB -0.747 37.190 38.000 -0.104 0.000 1.392 108 I HN 0.087 nan 8.210 nan 0.000 0.545 109 S N 4.898 120.618 115.700 0.033 0.000 2.550 109 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 109 S C -1.010 173.685 174.600 0.157 0.000 1.145 109 S CA -0.977 57.267 58.200 0.073 0.000 0.852 109 S CB 2.858 66.087 63.200 0.049 0.000 1.119 109 S HN 0.645 nan 8.310 nan 0.000 0.465 110 E N 0.420 120.697 120.200 0.129 0.000 2.183 110 E HA 0.499 4.849 4.350 -0.000 0.000 0.271 110 E C -1.272 175.435 176.600 0.178 0.000 0.919 110 E CA -0.456 56.040 56.400 0.160 0.000 0.781 110 E CB 1.257 31.006 29.700 0.083 0.000 1.140 110 E HN 0.714 nan 8.360 nan 0.000 0.402 111 E N 3.493 123.862 120.200 0.282 0.000 2.281 111 E HA 0.208 4.558 4.350 -0.000 0.000 0.266 111 E C -1.135 175.592 176.600 0.213 0.000 0.893 111 E CA -0.717 55.804 56.400 0.201 0.000 0.798 111 E CB 1.238 31.000 29.700 0.103 0.000 1.245 111 E HN 0.565 nan 8.360 nan 0.000 0.410 112 N N 3.962 122.731 118.700 0.116 0.000 2.738 112 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 112 N C -0.634 174.929 175.510 0.088 0.000 1.047 112 N CA 1.150 54.255 53.050 0.092 0.000 0.707 112 N CB -0.681 37.862 38.487 0.094 0.000 0.937 112 N HN 0.804 nan 8.380 nan 0.000 0.545 113 E N -2.851 117.391 120.200 0.070 0.000 3.413 113 E HA -0.212 4.138 4.350 -0.000 0.000 0.300 113 E C -0.256 176.353 176.600 0.015 0.000 0.891 113 E CA 0.892 57.315 56.400 0.038 0.000 1.050 113 E CB -1.465 28.251 29.700 0.026 0.000 1.534 113 E HN 0.656 nan 8.360 nan 0.000 0.436 114 L N 0.068 121.313 121.223 0.036 0.000 2.422 114 L HA 0.446 4.786 4.340 -0.000 0.000 0.264 114 L C 0.230 176.979 176.870 -0.200 0.000 0.984 114 L CA -0.667 54.093 54.840 -0.133 0.000 0.819 114 L CB 2.227 44.151 42.059 -0.226 0.000 1.330 114 L HN -0.222 nan 8.230 nan 0.000 0.410 115 T N 2.101 116.452 114.554 -0.338 0.000 2.799 115 T HA 0.681 5.031 4.350 -0.000 0.000 0.286 115 T C -0.766 173.670 174.700 -0.440 0.000 0.973 115 T CA -0.041 61.932 62.100 -0.211 0.000 1.035 115 T CB 0.431 69.240 68.868 -0.099 0.000 0.932 115 T HN 0.141 nan 8.240 nan 0.000 0.469 116 F N 1.342 121.280 119.950 -0.021 0.000 2.664 116 F HA 0.655 5.182 4.527 -0.000 0.000 0.329 116 F C 0.007 175.750 175.800 -0.095 0.000 1.090 116 F CA -1.382 56.597 58.000 -0.036 0.000 0.978 116 F CB 1.156 40.141 39.000 -0.025 0.000 1.378 116 F HN 0.295 nan 8.300 nan 0.000 0.495 117 I N 1.690 122.321 120.570 0.101 0.000 2.404 117 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 117 I C 0.763 176.854 176.117 -0.044 0.000 0.992 117 I CA -0.736 60.520 61.300 -0.074 0.000 1.149 117 I CB 1.919 39.825 38.000 -0.157 0.000 1.315 117 I HN 0.536 nan 8.210 nan 0.000 0.446 118 K N 2.577 122.919 120.400 -0.098 0.000 1.969 118 K HA 0.016 4.336 4.320 -0.000 0.000 0.216 118 K C 0.380 176.902 176.600 -0.131 0.000 1.048 118 K CA 1.018 57.242 56.287 -0.104 0.000 0.948 118 K CB -0.235 32.197 32.500 -0.114 0.000 0.726 118 K HN 0.811 nan 8.250 nan 0.000 0.442 119 T N 0.457 114.915 114.554 -0.159 0.000 0.541 119 T HA -0.127 4.223 4.350 -0.000 0.000 0.774 119 T C -0.928 173.584 174.700 -0.314 0.000 0.992 119 T CA -0.150 61.832 62.100 -0.197 0.000 4.077 119 T CB -0.222 68.551 68.868 -0.157 0.000 2.303 119 T HN 0.338 nan 8.240 nan 0.000 0.398 120 N N 2.100 120.567 118.700 -0.389 0.000 2.533 120 N HA 0.302 5.042 4.740 -0.000 0.000 0.289 120 N C -0.776 174.366 175.510 -0.614 0.000 1.103 120 N CA -0.664 51.977 53.050 -0.681 0.000 0.877 120 N CB 0.981 39.210 38.487 -0.430 0.000 1.419 120 N HN 0.626 nan 8.380 nan 0.000 0.517 121 Y N 1.049 121.278 120.300 -0.118 0.000 2.944 121 Y HA 0.020 4.570 4.550 -0.000 0.000 0.340 121 Y C -0.234 175.626 175.900 -0.066 0.000 1.275 121 Y CA -0.300 57.700 58.100 -0.166 0.000 1.590 121 Y CB -0.302 38.054 38.460 -0.173 0.000 1.218 121 Y HN 0.421 nan 8.280 nan 0.000 0.576 122 Y N 2.941 123.194 120.300 -0.077 0.000 2.346 122 Y HA 0.622 5.172 4.550 -0.000 0.000 0.332 122 Y C 0.203 176.062 175.900 -0.069 0.000 0.985 122 Y CA -0.394 57.674 58.100 -0.052 0.000 1.112 122 Y CB 1.383 39.805 38.460 -0.064 0.000 1.170 122 Y HN 1.234 nan 8.280 nan 0.000 0.447 123 G N 2.810 111.104 108.800 -0.844 0.000 2.685 123 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.387 123 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.387 123 G C 0.088 174.742 174.900 -0.409 0.000 1.324 123 G CA -0.496 44.180 45.100 -0.707 0.000 0.878 123 G HN 1.492 nan 8.290 nan 0.000 0.527 124 G N -0.084 108.440 108.800 -0.459 0.000 3.102 124 G HA2 0.493 4.453 3.960 -0.000 0.000 0.264 124 G HA3 0.493 4.453 3.960 -0.000 0.000 0.264 124 G C 0.730 175.533 174.900 -0.161 0.000 0.788 124 G CA -0.069 44.853 45.100 -0.295 0.000 2.029 124 G HN 0.754 nan 8.290 nan 0.000 0.608 125 I N 0.279 120.770 120.570 -0.133 0.000 2.836 125 I HA 0.068 4.238 4.170 -0.000 0.000 0.285 125 I C 0.879 177.002 176.117 0.010 0.000 1.174 125 I CA 0.097 61.356 61.300 -0.069 0.000 1.405 125 I CB 1.046 38.894 38.000 -0.254 0.000 1.385 125 I HN 0.044 nan 8.210 nan 0.000 0.594 126 K N 5.294 125.750 120.400 0.094 0.000 3.109 126 K HA 0.161 4.481 4.320 -0.000 0.000 0.214 126 K C 0.791 177.365 176.600 -0.044 0.000 1.196 126 K CA -0.242 56.055 56.287 0.017 0.000 1.115 126 K CB 0.095 32.553 32.500 -0.069 0.000 1.103 126 K HN 0.503 nan 8.250 nan 0.000 0.467 127 K N -0.215 120.213 120.400 0.047 0.000 2.384 127 K HA -0.340 3.980 4.320 -0.000 0.000 0.197 127 K C 1.614 178.318 176.600 0.173 0.000 0.769 127 K CA 2.958 59.306 56.287 0.101 0.000 1.051 127 K CB -1.021 31.550 32.500 0.119 0.000 1.156 127 K HN 0.461 nan 8.250 nan 0.000 0.594 128 Y N 0.571 120.957 120.300 0.143 0.000 2.465 128 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 128 Y C 1.752 177.743 175.900 0.151 0.000 1.150 128 Y CA 1.278 59.454 58.100 0.126 0.000 1.293 128 Y CB -0.658 37.850 38.460 0.081 0.000 0.977 128 Y HN 0.248 nan 8.280 nan 0.000 0.556 129 Q N -1.161 118.430 119.800 -0.348 0.000 2.378 129 Q HA -0.080 4.260 4.340 -0.000 0.000 0.205 129 Q C 0.761 176.717 176.000 -0.073 0.000 0.954 129 Q CA 0.925 56.586 55.803 -0.237 0.000 0.901 129 Q CB -0.189 28.363 28.738 -0.309 0.000 0.981 129 Q HN 0.688 nan 8.270 nan 0.000 0.483 130 W N 0.630 121.882 121.300 -0.081 0.000 3.197 130 W HA 0.214 4.874 4.660 0.000 0.000 0.274 130 W C 0.052 176.574 176.519 0.004 0.000 1.297 130 W CA -0.241 57.086 57.345 -0.030 0.000 1.662 130 W CB 0.299 29.750 29.460 -0.014 0.000 1.106 130 W HN -0.056 nan 8.180 nan 0.000 0.663 131 L N 1.000 122.339 121.223 0.193 0.000 2.380 131 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 131 L C 1.267 178.189 176.870 0.087 0.000 1.138 131 L CA -0.241 54.687 54.840 0.146 0.000 0.832 131 L CB 0.526 42.675 42.059 0.149 0.000 1.124 131 L HN -0.139 nan 8.230 nan 0.000 0.454 132 S N 0.976 116.723 115.700 0.077 0.000 3.628 132 S HA -0.151 4.319 4.470 -0.000 0.000 0.373 132 S C -0.111 174.493 174.600 0.005 0.000 0.968 132 S CA 0.779 59.005 58.200 0.043 0.000 1.215 132 S CB -1.172 62.052 63.200 0.040 0.000 0.912 132 S HN 0.860 nan 8.310 nan 0.000 0.495 133 T N 1.621 116.170 114.554 -0.008 0.000 2.912 133 T HA 0.498 4.848 4.350 -0.000 0.000 0.299 133 T C -3.005 171.655 174.700 -0.066 0.000 1.052 133 T CA -1.444 60.614 62.100 -0.071 0.000 0.996 133 T CB 2.040 70.815 68.868 -0.155 0.000 1.070 133 T HN -0.193 nan 8.240 nan 0.000 0.465 134 P HA 0.281 nan 4.420 nan 0.000 0.262 134 P C -1.054 176.201 177.300 -0.075 0.000 1.199 134 P CA -0.355 62.701 63.100 -0.073 0.000 0.763 134 P CB 0.262 31.907 31.700 -0.091 0.000 0.790 135 L N 2.783 124.014 121.223 0.012 0.000 2.322 135 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 135 L C 0.389 177.346 176.870 0.146 0.000 1.012 135 L CA -0.236 54.636 54.840 0.052 0.000 0.815 135 L CB 1.870 44.015 42.059 0.144 0.000 1.295 135 L HN 0.172 nan 8.230 nan 0.000 0.438 136 S N 1.899 117.653 115.700 0.089 0.000 2.519 136 S HA 0.694 5.164 4.470 -0.000 0.000 0.309 136 S C -0.636 174.004 174.600 0.068 0.000 1.100 136 S CA -0.582 57.689 58.200 0.118 0.000 1.059 136 S CB 0.489 63.705 63.200 0.026 0.000 1.008 136 S HN 0.395 nan 8.310 nan 0.000 0.478 137 I N 5.225 125.820 120.570 0.042 0.000 2.365 137 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 137 I C 0.311 176.406 176.117 -0.037 0.000 1.004 137 I CA -0.385 60.870 61.300 -0.074 0.000 1.311 137 I CB 0.888 38.731 38.000 -0.262 0.000 1.401 137 I HN 0.471 nan 8.210 nan 0.000 0.491 138 R N 4.863 125.342 120.500 -0.035 0.000 2.515 138 R HA 0.720 5.060 4.340 -0.000 0.000 0.291 138 R C -0.554 175.727 176.300 -0.031 0.000 1.046 138 R CA -0.758 55.326 56.100 -0.027 0.000 0.914 138 R CB 2.301 32.602 30.300 0.001 0.000 1.191 138 R HN 0.853 nan 8.270 nan 0.000 0.435 139 G N 0.752 109.521 108.800 -0.052 0.000 2.608 139 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 139 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 139 G C -1.648 173.213 174.900 -0.065 0.000 1.425 139 G CA -0.470 44.606 45.100 -0.039 0.000 0.787 139 G HN 0.225 nan 8.290 nan 0.000 0.484 140 V N -0.071 119.820 119.914 -0.038 0.000 2.487 140 V HA 0.699 4.819 4.120 -0.000 0.000 0.298 140 V C -0.490 175.566 176.094 -0.064 0.000 1.028 140 V CA -0.698 61.554 62.300 -0.079 0.000 0.860 140 V CB 1.454 33.277 31.823 -0.000 0.000 0.991 140 V HN 0.626 nan 8.190 nan 0.000 0.427 141 V N 4.864 124.657 119.914 -0.200 0.000 2.638 141 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 141 V C -1.060 174.866 176.094 -0.281 0.000 1.052 141 V CA -0.512 61.705 62.300 -0.139 0.000 0.885 141 V CB 1.948 33.666 31.823 -0.175 0.000 0.999 141 V HN 0.681 nan 8.190 nan 0.000 0.424 142 F N 4.364 124.270 119.950 -0.073 0.000 2.427 142 F HA 0.587 5.114 4.527 -0.000 0.000 0.346 142 F C 0.546 176.304 175.800 -0.070 0.000 1.120 142 F CA -0.536 57.429 58.000 -0.058 0.000 1.033 142 F CB 1.154 40.130 39.000 -0.040 0.000 1.126 142 F HN 0.241 nan 8.300 nan 0.000 0.462 143 L N 3.304 124.557 121.223 0.050 0.000 2.475 143 L HA 0.145 4.485 4.340 -0.000 0.000 0.212 143 L C 1.874 178.765 176.870 0.036 0.000 1.204 143 L CA -0.504 54.341 54.840 0.009 0.000 0.843 143 L CB 0.354 42.402 42.059 -0.017 0.000 1.360 143 L HN 0.656 nan 8.230 nan 0.000 0.527 144 K N 0.367 120.773 120.400 0.009 0.000 2.280 144 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 144 K C 0.619 177.232 176.600 0.022 0.000 1.047 144 K CA 1.455 57.749 56.287 0.012 0.000 0.942 144 K CB -0.368 32.132 32.500 0.001 0.000 0.739 144 K HN 0.677 nan 8.250 nan 0.000 0.457 145 N N 0.447 119.163 118.700 0.027 0.000 2.380 145 N HA 0.093 4.833 4.740 -0.000 0.000 0.255 145 N C 0.404 175.949 175.510 0.058 0.000 1.158 145 N CA 0.267 53.336 53.050 0.031 0.000 0.878 145 N CB 0.759 39.258 38.487 0.020 0.000 1.138 145 N HN 0.372 nan 8.380 nan 0.000 0.509 146 G N 0.982 109.838 108.800 0.094 0.000 2.296 146 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.282 146 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.282 146 G C -0.188 174.845 174.900 0.223 0.000 1.014 146 G CA 0.530 45.742 45.100 0.187 0.000 0.812 146 G HN 0.667 nan 8.290 nan 0.000 0.508 147 E N 0.317 120.576 120.200 0.098 0.000 2.105 147 E HA 0.305 4.655 4.350 -0.000 0.000 0.285 147 E C 0.720 177.236 176.600 -0.140 0.000 1.055 147 E CA -0.700 55.703 56.400 0.005 0.000 0.843 147 E CB 0.283 29.974 29.700 -0.015 0.000 1.067 147 E HN 0.355 nan 8.360 nan 0.000 0.398 148 K N 3.541 123.768 120.400 -0.289 0.000 2.401 148 K HA 0.169 4.489 4.320 -0.000 0.000 0.278 148 K C -1.081 175.293 176.600 -0.376 0.000 1.018 148 K CA -0.256 55.640 56.287 -0.653 0.000 0.981 148 K CB 0.738 32.818 32.500 -0.701 0.000 0.933 148 K HN 0.265 nan 8.250 nan 0.000 0.477 149 V N 3.501 123.179 119.914 -0.393 0.000 2.876 149 V HA 0.325 4.445 4.120 -0.000 0.000 0.312 149 V C -0.898 175.039 176.094 -0.261 0.000 1.085 149 V CA -0.913 61.235 62.300 -0.253 0.000 0.945 149 V CB 2.025 33.726 31.823 -0.204 0.000 1.017 149 V HN 0.859 nan 8.190 nan 0.000 0.428 150 E N 3.062 123.135 120.200 -0.212 0.000 2.222 150 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 150 E C -1.404 175.045 176.600 -0.252 0.000 0.884 150 E CA -0.605 55.679 56.400 -0.194 0.000 0.764 150 E CB 2.816 32.444 29.700 -0.120 0.000 1.169 150 E HN 0.503 nan 8.360 nan 0.000 0.413 151 I N 2.321 122.740 120.570 -0.252 0.000 2.530 151 I HA 0.378 4.548 4.170 -0.000 0.000 0.297 151 I C -0.454 175.580 176.117 -0.139 0.000 1.011 151 I CA -0.794 60.321 61.300 -0.309 0.000 1.107 151 I CB 1.661 39.438 38.000 -0.371 0.000 1.285 151 I HN 0.330 nan 8.210 nan 0.000 0.436 152 N N 6.644 125.296 118.700 -0.080 0.000 2.793 152 N HA 0.441 5.181 4.740 -0.000 0.000 0.251 152 N C -1.679 173.855 175.510 0.041 0.000 1.308 152 N CA -0.223 52.817 53.050 -0.016 0.000 0.781 152 N CB 0.939 39.416 38.487 -0.016 0.000 1.439 152 N HN 0.467 nan 8.380 nan 0.000 0.562 153 I N 0.521 121.144 120.570 0.088 0.000 2.545 153 I HA 0.766 4.936 4.170 -0.000 0.000 0.292 153 I C 1.157 177.403 176.117 0.215 0.000 1.040 153 I CA -0.573 60.837 61.300 0.183 0.000 1.068 153 I CB 2.206 40.401 38.000 0.324 0.000 1.251 153 I HN 0.523 nan 8.210 nan 0.000 0.424 154 G N 3.587 112.473 108.800 0.143 0.000 3.638 154 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.196 154 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.196 154 G C -0.115 174.786 174.900 0.002 0.000 1.315 154 G CA -0.385 44.768 45.100 0.087 0.000 0.944 154 G HN 0.519 nan 8.290 nan 0.000 0.434 155 D N 0.685 121.080 120.400 -0.009 0.000 2.496 155 D HA 0.538 5.178 4.640 -0.000 0.000 0.283 155 D C 0.746 177.027 176.300 -0.033 0.000 1.214 155 D CA 0.304 54.278 54.000 -0.043 0.000 1.089 155 D CB -0.113 40.645 40.800 -0.069 0.000 1.141 155 D HN 0.577 nan 8.370 nan 0.000 0.580 156 N N -0.929 117.744 118.700 -0.044 0.000 4.790 156 N HA -0.156 4.584 4.740 -0.000 0.000 0.352 156 N C -1.113 174.378 175.510 -0.031 0.000 1.812 156 N CA 0.163 53.194 53.050 -0.032 0.000 2.823 156 N CB -0.052 38.428 38.487 -0.010 0.000 0.434 156 N HN 0.363 nan 8.380 nan 0.000 0.755 157 E N 1.236 121.420 120.200 -0.028 0.000 2.360 157 E HA 0.062 4.412 4.350 -0.000 0.000 0.269 157 E C 0.344 176.929 176.600 -0.027 0.000 1.022 157 E CA -0.252 56.131 56.400 -0.029 0.000 0.887 157 E CB 0.390 30.075 29.700 -0.025 0.000 0.990 157 E HN 0.559 nan 8.360 nan 0.000 0.426 158 N N 1.089 119.769 118.700 -0.034 0.000 2.929 158 N HA -0.196 4.544 4.740 -0.000 0.000 0.234 158 N C -0.571 174.913 175.510 -0.042 0.000 0.908 158 N CA 1.100 54.128 53.050 -0.037 0.000 0.993 158 N CB -1.106 37.364 38.487 -0.028 0.000 1.075 158 N HN 0.512 nan 8.380 nan 0.000 0.603 159 D N 2.651 123.029 120.400 -0.036 0.000 2.443 159 D HA 0.189 4.829 4.640 -0.000 0.000 0.239 159 D C -1.622 174.626 176.300 -0.086 0.000 1.136 159 D CA -0.368 53.612 54.000 -0.033 0.000 0.879 159 D CB 0.743 41.537 40.800 -0.009 0.000 1.195 159 D HN 0.204 nan 8.370 nan 0.000 0.443 160 P HA 0.242 nan 4.420 nan 0.000 0.278 160 P C -0.813 176.218 177.300 -0.448 0.000 1.266 160 P CA -0.598 62.337 63.100 -0.275 0.000 0.807 160 P CB 1.035 32.556 31.700 -0.299 0.000 1.094 161 V N -2.788 116.772 119.914 -0.591 0.000 3.158 161 V HA 0.761 4.881 4.120 -0.000 0.000 0.315 161 V C -1.010 174.514 176.094 -0.950 0.000 1.148 161 V CA -0.919 61.031 62.300 -0.583 0.000 1.042 161 V CB 1.535 33.219 31.823 -0.231 0.000 1.101 161 V HN 0.318 nan 8.190 nan 0.000 0.448 162 F N 0.584 120.525 119.950 -0.015 0.000 2.576 162 F HA 0.901 5.428 4.527 -0.000 0.000 0.313 162 F C 0.062 175.869 175.800 0.011 0.000 1.078 162 F CA -0.655 57.342 58.000 -0.004 0.000 0.921 162 F CB 2.052 41.055 39.000 0.005 0.000 1.232 162 F HN 0.700 nan 8.300 nan 0.000 0.459 163 V N -0.700 119.323 119.914 0.181 0.000 3.167 163 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 163 V C -1.036 175.164 176.094 0.177 0.000 1.207 163 V CA -1.096 61.287 62.300 0.139 0.000 1.059 163 V CB 2.495 34.361 31.823 0.072 0.000 1.079 163 V HN 0.673 nan 8.190 nan 0.000 0.446 164 I N 2.055 122.723 120.570 0.163 0.000 2.464 164 I HA 0.446 4.616 4.170 -0.000 0.000 0.277 164 I C -2.463 173.740 176.117 0.142 0.000 1.040 164 I CA -1.818 59.587 61.300 0.175 0.000 1.153 164 I CB 1.731 39.834 38.000 0.172 0.000 1.274 164 I HN 0.523 nan 8.210 nan 0.000 0.469 165 P HA -0.004 nan 4.420 nan 0.000 0.271 165 P C -0.847 176.508 177.300 0.093 0.000 1.228 165 P CA 0.246 63.415 63.100 0.115 0.000 0.797 165 P CB 0.660 32.443 31.700 0.139 0.000 0.914 166 D N -1.415 119.029 120.400 0.075 0.000 2.596 166 D HA 0.399 5.039 4.640 -0.000 0.000 0.262 166 D C -0.260 176.070 176.300 0.051 0.000 1.210 166 D CA -0.454 53.585 54.000 0.065 0.000 0.873 166 D CB 0.850 41.692 40.800 0.071 0.000 1.408 166 D HN 0.093 nan 8.370 nan 0.000 0.441 167 I N -0.536 120.059 120.570 0.042 0.000 4.760 167 I HA 0.664 4.834 4.170 -0.000 0.000 0.197 167 I C -0.267 175.867 176.117 0.028 0.000 1.545 167 I CA -0.327 60.993 61.300 0.032 0.000 1.246 167 I CB -0.003 38.012 38.000 0.025 0.000 1.667 167 I HN 0.366 nan 8.210 nan 0.000 0.669 190 L N 1.695 122.916 121.223 -0.003 0.000 2.385 190 L HA 0.382 4.722 4.340 -0.000 0.000 0.285 190 L C -0.487 176.357 176.870 -0.044 0.000 1.125 190 L CA 0.164 55.000 54.840 -0.008 0.000 0.890 190 L CB 0.016 42.070 42.059 -0.009 0.000 1.251 190 L HN 0.284 nan 8.230 nan 0.000 0.445 191 K N 3.985 124.364 120.400 -0.034 0.000 2.376 191 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 191 K C -1.046 175.662 176.600 0.180 0.000 0.939 191 K CA -0.933 55.346 56.287 -0.014 0.000 0.809 191 K CB 2.705 35.043 32.500 -0.269 0.000 1.121 191 K HN 0.191 nan 8.250 nan 0.000 0.425 192 I N 3.167 123.861 120.570 0.207 0.000 2.342 192 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 192 I C -0.251 176.045 176.117 0.298 0.000 1.010 192 I CA -0.639 60.800 61.300 0.230 0.000 1.308 192 I CB 0.606 38.668 38.000 0.102 0.000 1.400 192 I HN 0.414 nan 8.210 nan 0.000 0.488 193 L N 8.013 129.390 121.223 0.257 0.000 2.477 193 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 193 L C 0.591 177.495 176.870 0.055 0.000 1.157 193 L CA 1.017 55.828 54.840 -0.049 0.000 0.889 193 L CB -0.028 42.010 42.059 -0.035 0.000 1.158 193 L HN 0.614 nan 8.230 nan 0.000 0.473 194 I N 3.526 124.048 120.570 -0.081 0.000 3.616 194 I HA 0.389 4.559 4.170 -0.000 0.000 0.296 194 I C 0.996 177.150 176.117 0.062 0.000 1.226 194 I CA 0.436 61.784 61.300 0.080 0.000 1.394 194 I CB 0.191 38.172 38.000 -0.031 0.000 1.171 194 I HN 0.744 nan 8.210 nan 0.000 0.442 195 G N -0.027 108.719 108.800 -0.090 0.000 2.411 195 G HA2 0.460 4.420 3.960 -0.000 0.000 0.295 195 G HA3 0.460 4.420 3.960 -0.000 0.000 0.295 195 G C -0.988 173.844 174.900 -0.113 0.000 1.542 195 G CA -0.169 44.889 45.100 -0.070 0.000 0.814 195 G HN 0.053 nan 8.290 nan 0.000 0.557 196 S N -0.383 115.271 115.700 -0.077 0.000 3.206 196 S HA 0.803 5.273 4.470 -0.000 0.000 0.261 196 S C -0.254 174.322 174.600 -0.040 0.000 1.020 196 S CA -0.140 58.021 58.200 -0.066 0.000 1.078 196 S CB 0.132 63.295 63.200 -0.060 0.000 1.301 196 S HN 2.323 nan 8.310 nan 0.000 0.677 197 L N -1.532 119.673 121.223 -0.030 0.000 4.289 197 L HA -0.064 4.276 4.340 -0.000 0.000 0.560 197 L C -3.049 173.811 176.870 -0.017 0.000 1.003 197 L CA -0.748 54.080 54.840 -0.021 0.000 0.793 197 L CB -2.589 39.457 42.059 -0.021 0.000 0.562 197 L HN 0.356 nan 8.230 nan 0.000 1.014 198 P HA 0.605 nan 4.420 nan 0.000 0.293 198 P C -0.385 176.912 177.300 -0.006 0.000 1.298 198 P CA -0.466 62.630 63.100 -0.006 0.000 0.757 198 P CB 0.582 32.280 31.700 -0.002 0.000 1.262 199 I N -0.772 119.796 120.570 -0.002 0.000 2.646 199 I HA 0.237 4.407 4.170 -0.000 0.000 0.299 199 I C -0.289 175.827 176.117 -0.001 0.000 1.036 199 I CA -1.052 60.246 61.300 -0.002 0.000 1.074 199 I CB 1.680 39.680 38.000 -0.001 0.000 1.258 199 I HN 0.217 nan 8.210 nan 0.000 0.430 200 E N 4.753 124.952 120.200 -0.002 0.000 1.944 200 E HA 0.297 4.647 4.350 -0.000 0.000 0.272 200 E C -1.030 175.570 176.600 0.001 0.000 1.195 200 E CA 0.129 56.529 56.400 -0.001 0.000 0.926 200 E CB 0.255 29.954 29.700 -0.002 0.000 1.051 200 E HN 0.659 nan 8.360 nan 0.000 0.404 201 T N 2.447 117.002 114.554 0.002 0.000 2.853 201 T HA 0.232 4.582 4.350 -0.000 0.000 0.311 201 T C 0.080 174.782 174.700 0.005 0.000 1.307 201 T CA -0.731 61.371 62.100 0.003 0.000 1.019 201 T CB 1.307 70.178 68.868 0.005 0.000 1.264 201 T HN 0.392 nan 8.240 nan 0.000 0.497 202 K N 1.051 121.453 120.400 0.005 0.000 2.505 202 K HA 0.145 4.465 4.320 -0.000 0.000 0.192 202 K C 0.401 177.005 176.600 0.007 0.000 1.025 202 K CA -0.072 56.218 56.287 0.005 0.000 1.086 202 K CB 0.231 32.734 32.500 0.005 0.000 0.840 202 K HN 0.432 nan 8.250 nan 0.000 0.514 203 E N 1.534 121.739 120.200 0.008 0.000 2.392 203 E HA -0.003 4.347 4.350 -0.000 0.000 0.256 203 E C 0.835 177.442 176.600 0.011 0.000 1.145 203 E CA 0.039 56.445 56.400 0.010 0.000 0.929 203 E CB 0.679 30.386 29.700 0.011 0.000 0.998 203 E HN -0.184 nan 8.360 nan 0.000 0.442 204 K N 1.460 121.868 120.400 0.013 0.000 2.101 204 K HA -0.083 4.237 4.320 -0.000 0.000 0.226 204 K C 0.130 176.740 176.600 0.016 0.000 0.919 204 K CA 1.078 57.374 56.287 0.014 0.000 1.062 204 K CB -0.756 31.753 32.500 0.016 0.000 0.698 204 K HN 0.548 nan 8.250 nan 0.000 0.597 205 N N 2.962 121.674 118.700 0.020 0.000 2.400 205 N HA -0.004 4.736 4.740 -0.000 0.000 0.267 205 N C 0.871 176.393 175.510 0.019 0.000 1.208 205 N CA 0.322 53.385 53.050 0.023 0.000 0.951 205 N CB 0.719 39.224 38.487 0.030 0.000 1.227 205 N HN 0.233 nan 8.380 nan 0.000 0.488 206 K N 0.900 121.309 120.400 0.015 0.000 2.062 206 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 206 K C 1.606 178.210 176.600 0.007 0.000 1.051 206 K CA 0.773 57.066 56.287 0.010 0.000 0.941 206 K CB 0.095 32.599 32.500 0.007 0.000 0.719 206 K HN 0.154 nan 8.250 nan 0.000 0.440 207 V N 2.200 122.118 119.914 0.005 0.000 2.515 207 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 207 V C 2.364 178.457 176.094 -0.001 0.000 1.058 207 V CA 1.562 63.860 62.300 -0.005 0.000 1.064 207 V CB -0.442 31.373 31.823 -0.014 0.000 0.675 207 V HN 0.316 nan 8.190 nan 0.000 0.461 208 K N 0.168 120.575 120.400 0.011 0.000 2.001 208 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 208 K C 2.172 178.787 176.600 0.025 0.000 1.048 208 K CA 1.397 57.696 56.287 0.020 0.000 0.932 208 K CB -0.167 32.352 32.500 0.031 0.000 0.715 208 K HN 0.375 nan 8.250 nan 0.000 0.437 209 L N 0.707 121.943 121.223 0.023 0.000 1.989 209 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 209 L C 2.726 179.607 176.870 0.017 0.000 1.071 209 L CA 1.372 56.226 54.840 0.023 0.000 0.749 209 L CB -0.864 41.205 42.059 0.017 0.000 0.890 209 L HN 0.315 nan 8.230 nan 0.000 0.431 210 A N 0.021 122.847 122.820 0.009 0.000 1.896 210 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 210 A C 2.359 179.946 177.584 0.005 0.000 1.206 210 A CA 2.934 54.973 52.037 0.003 0.000 0.647 210 A CB -1.247 17.751 19.000 -0.003 0.000 0.828 210 A HN 0.451 nan 8.150 nan 0.000 0.455 211 T N 0.154 114.713 114.554 0.009 0.000 2.746 211 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 211 T C 1.797 176.520 174.700 0.037 0.000 1.039 211 T CA 1.377 63.488 62.100 0.018 0.000 1.142 211 T CB -0.358 68.518 68.868 0.014 0.000 0.866 211 T HN 0.362 nan 8.240 nan 0.000 0.444 212 L N 0.705 121.957 121.223 0.047 0.000 2.131 212 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 212 L C 2.872 179.769 176.870 0.044 0.000 1.092 212 L CA 1.338 56.220 54.840 0.071 0.000 0.759 212 L CB -0.491 41.612 42.059 0.074 0.000 0.903 212 L HN 0.349 nan 8.230 nan 0.000 0.435 213 Q N -0.437 119.375 119.800 0.021 0.000 2.123 213 Q HA -0.174 4.166 4.340 -0.000 0.000 0.199 213 Q C 2.370 178.361 176.000 -0.015 0.000 0.966 213 Q CA 1.018 56.823 55.803 0.003 0.000 0.845 213 Q CB -0.001 28.736 28.738 -0.002 0.000 0.907 213 Q HN 0.516 nan 8.270 nan 0.000 0.439 214 L N 0.585 121.797 121.223 -0.017 0.000 1.970 214 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 214 L C 2.264 179.079 176.870 -0.092 0.000 1.071 214 L CA 1.312 56.122 54.840 -0.050 0.000 0.751 214 L CB -0.299 41.740 42.059 -0.033 0.000 0.889 214 L HN 0.279 nan 8.230 nan 0.000 0.432 215 I N -0.483 120.065 120.570 -0.037 0.000 2.335 215 I HA -0.358 3.812 4.170 -0.000 0.000 0.251 215 I C 2.594 178.701 176.117 -0.016 0.000 1.129 215 I CA 1.367 62.660 61.300 -0.013 0.000 1.402 215 I CB -0.429 37.671 38.000 0.167 0.000 1.069 215 I HN 0.313 nan 8.210 nan 0.000 0.424 216 K N 1.317 121.713 120.400 -0.008 0.000 2.031 216 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 216 K C 1.951 178.531 176.600 -0.034 0.000 1.049 216 K CA 1.277 57.558 56.287 -0.009 0.000 0.939 216 K CB 0.051 32.549 32.500 -0.004 0.000 0.717 216 K HN 0.315 nan 8.250 nan 0.000 0.438 217 E N 0.311 120.477 120.200 -0.057 0.000 2.150 217 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 217 E C 1.916 178.454 176.600 -0.104 0.000 0.985 217 E CA 0.987 57.348 56.400 -0.066 0.000 0.814 217 E CB 0.125 29.788 29.700 -0.062 0.000 0.752 217 E HN 0.228 nan 8.360 nan 0.000 0.466 218 K N -0.309 119.968 120.400 -0.206 0.000 2.242 218 K HA -0.014 4.306 4.320 -0.000 0.000 0.200 218 K C 0.935 177.365 176.600 -0.285 0.000 1.050 218 K CA 0.661 56.737 56.287 -0.351 0.000 0.981 218 K CB 0.376 32.483 32.500 -0.655 0.000 0.795 218 K HN 0.179 nan 8.250 nan 0.000 0.477 219 Y N -0.315 119.974 120.300 -0.018 0.000 2.471 219 Y HA 0.218 4.768 4.550 -0.000 0.000 0.249 219 Y C 0.125 175.992 175.900 -0.054 0.000 1.116 219 Y CA -0.832 57.246 58.100 -0.036 0.000 1.240 219 Y CB 1.183 39.619 38.460 -0.041 0.000 1.251 219 Y HN -0.143 nan 8.280 nan 0.000 0.527 220 K N -0.045 120.400 120.400 0.075 0.000 3.500 220 K HA -0.196 4.124 4.320 -0.000 0.000 0.313 220 K C -0.403 176.195 176.600 -0.004 0.000 1.338 220 K CA 0.714 57.014 56.287 0.021 0.000 0.963 220 K CB -2.254 30.254 32.500 0.013 0.000 1.267 220 K HN 0.405 nan 8.250 nan 0.000 0.448 221 I N 1.808 122.382 120.570 0.006 0.000 2.428 221 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 221 I C 0.767 176.824 176.117 -0.101 0.000 1.019 221 I CA -0.203 61.042 61.300 -0.091 0.000 1.351 221 I CB 0.930 38.831 38.000 -0.164 0.000 1.412 221 I HN 0.003 nan 8.210 nan 0.000 0.513 222 E N 4.112 124.229 120.200 -0.139 0.000 2.235 222 E HA 0.286 4.636 4.350 -0.000 0.000 0.265 222 E C -0.829 175.701 176.600 -0.117 0.000 0.940 222 E CA -0.900 55.451 56.400 -0.081 0.000 0.819 222 E CB 1.804 31.477 29.700 -0.044 0.000 1.206 222 E HN 0.493 nan 8.360 nan 0.000 0.409 223 E N 1.477 121.688 120.200 0.018 0.000 2.413 223 E HA -0.128 4.222 4.350 -0.000 0.000 0.263 223 E C 0.274 176.909 176.600 0.059 0.000 1.015 223 E CA 0.862 57.344 56.400 0.136 0.000 0.916 223 E CB 0.378 30.179 29.700 0.168 0.000 0.947 223 E HN 0.762 nan 8.360 nan 0.000 0.440 224 E N 1.948 122.207 120.200 0.099 0.000 4.229 224 E HA -0.218 4.132 4.350 -0.000 0.000 0.250 224 E C 0.315 176.914 176.600 -0.002 0.000 0.673 224 E CA 1.006 57.440 56.400 0.057 0.000 2.335 224 E CB -1.360 28.357 29.700 0.029 0.000 1.684 224 E HN 0.699 nan 8.360 nan 0.000 0.598 225 D N -0.004 120.324 120.400 -0.120 0.000 2.309 225 D HA -0.064 4.576 4.640 -0.000 0.000 0.212 225 D C 1.400 177.596 176.300 -0.174 0.000 0.968 225 D CA 1.112 55.010 54.000 -0.169 0.000 0.882 225 D CB -0.308 40.322 40.800 -0.283 0.000 0.918 225 D HN 0.352 nan 8.370 nan 0.000 0.503 226 F N 0.652 120.613 119.950 0.018 0.000 2.293 226 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 226 F C 1.504 177.308 175.800 0.006 0.000 1.086 226 F CA -0.062 57.943 58.000 0.007 0.000 1.375 226 F CB 0.009 39.007 39.000 -0.002 0.000 1.045 226 F HN -0.259 nan 8.300 nan 0.000 0.516 227 V N 0.286 120.292 119.914 0.153 0.000 3.503 227 V HA 0.091 4.211 4.120 -0.000 0.000 0.300 227 V C 0.893 177.029 176.094 0.071 0.000 1.099 227 V CA -0.228 62.125 62.300 0.088 0.000 1.117 227 V CB 1.008 32.862 31.823 0.052 0.000 1.122 227 V HN 0.570 nan 8.190 nan 0.000 0.476 228 S N 0.900 116.623 115.700 0.038 0.000 3.236 228 S HA -0.276 4.194 4.470 -0.000 0.000 0.629 228 S C 0.452 175.103 174.600 0.085 0.000 2.873 228 S CA 1.575 59.792 58.200 0.029 0.000 3.603 228 S CB -1.880 61.335 63.200 0.025 0.000 0.287 228 S HN 3.100 nan 8.310 nan 0.000 1.458 229 S N -0.093 115.705 115.700 0.163 0.000 3.599 229 S HA -0.097 4.373 4.470 -0.000 0.000 0.840 229 S C -0.650 174.023 174.600 0.121 0.000 1.349 229 S CA 1.280 59.590 58.200 0.183 0.000 0.947 229 S CB -1.499 61.778 63.200 0.127 0.000 0.426 229 S HN 1.507 nan 8.310 nan 0.000 0.402 230 E N 1.141 121.401 120.200 0.100 0.000 2.343 230 E HA 0.582 4.932 4.350 -0.000 0.000 0.260 230 E C -1.026 175.589 176.600 0.026 0.000 0.908 230 E CA -0.348 56.079 56.400 0.046 0.000 0.814 230 E CB 1.334 31.056 29.700 0.037 0.000 1.302 230 E HN 0.576 nan 8.360 nan 0.000 0.408 231 I N 3.440 124.018 120.570 0.013 0.000 2.439 231 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 231 I C -0.340 175.754 176.117 -0.038 0.000 1.021 231 I CA -0.527 60.771 61.300 -0.004 0.000 1.091 231 I CB 1.441 39.456 38.000 0.024 0.000 1.242 231 I HN 0.358 nan 8.210 nan 0.000 0.439 232 E N 6.636 126.817 120.200 -0.032 0.000 2.199 232 E HA 0.617 4.967 4.350 -0.000 0.000 0.269 232 E C -1.176 175.421 176.600 -0.005 0.000 0.899 232 E CA -1.002 55.381 56.400 -0.029 0.000 0.772 232 E CB 2.665 32.354 29.700 -0.018 0.000 1.155 232 E HN 0.237 nan 8.360 nan 0.000 0.408 233 I N 2.520 123.094 120.570 0.007 0.000 2.325 233 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 233 I C -0.391 175.824 176.117 0.163 0.000 1.019 233 I CA -0.495 60.841 61.300 0.060 0.000 1.302 233 I CB 1.343 39.384 38.000 0.068 0.000 1.401 233 I HN 0.390 nan 8.210 nan 0.000 0.485 234 V N 8.427 128.389 119.914 0.081 0.000 2.864 234 V HA 0.493 4.613 4.120 -0.000 0.000 0.314 234 V C -2.345 173.591 176.094 -0.264 0.000 1.073 234 V CA -2.089 60.157 62.300 -0.089 0.000 0.956 234 V CB 2.310 34.049 31.823 -0.141 0.000 1.023 234 V HN 0.531 nan 8.190 nan 0.000 0.435 235 P HA 0.212 nan 4.420 nan 0.000 0.265 235 P C -0.472 176.624 177.300 -0.341 0.000 1.222 235 P CA 0.313 63.058 63.100 -0.591 0.000 0.767 235 P CB 0.444 31.681 31.700 -0.772 0.000 0.801 236 A N 3.891 126.587 122.820 -0.206 0.000 2.296 236 A HA 0.732 5.052 4.320 -0.000 0.000 0.264 236 A C 0.782 178.286 177.584 -0.132 0.000 1.097 236 A CA 0.591 52.550 52.037 -0.129 0.000 0.811 236 A CB -0.424 18.532 19.000 -0.075 0.000 1.072 236 A HN 0.743 nan 8.150 nan 0.000 0.495 237 G N -1.688 107.048 108.800 -0.107 0.000 2.479 237 G HA2 0.409 4.369 3.960 -0.000 0.000 0.686 237 G HA3 0.409 4.369 3.960 -0.000 0.000 0.686 237 G C -0.361 174.477 174.900 -0.103 0.000 1.295 237 G CA -0.020 45.018 45.100 -0.102 0.000 0.922 237 G HN 1.591 nan 8.290 nan 0.000 0.582 238 T N -0.680 113.813 114.554 -0.101 0.000 2.912 238 T HA 0.827 5.177 4.350 -0.000 0.000 0.288 238 T C 0.826 175.460 174.700 -0.109 0.000 1.030 238 T CA 0.989 63.021 62.100 -0.114 0.000 1.020 238 T CB 1.086 69.888 68.868 -0.110 0.000 1.056 238 T HN 2.182 nan 8.240 nan 0.000 0.480 239 A N 3.328 126.067 122.820 -0.134 0.000 2.483 239 A HA 0.582 4.902 4.320 -0.000 0.000 0.238 239 A C 0.076 177.601 177.584 -0.099 0.000 1.070 239 A CA 0.176 52.137 52.037 -0.127 0.000 0.770 239 A CB 0.024 18.910 19.000 -0.191 0.000 1.008 239 A HN 0.771 nan 8.150 nan 0.000 0.497 240 K N 0.052 120.406 120.400 -0.077 0.000 2.372 240 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 240 K C -1.363 175.208 176.600 -0.048 0.000 1.055 240 K CA -0.627 55.622 56.287 -0.063 0.000 0.879 240 K CB 1.231 33.692 32.500 -0.065 0.000 1.384 240 K HN 0.652 nan 8.250 nan 0.000 0.465 241 D N 0.619 120.991 120.400 -0.046 0.000 2.193 241 D HA 0.286 4.926 4.640 -0.000 0.000 0.244 241 D C -0.795 175.471 176.300 -0.057 0.000 1.064 241 D CA -0.318 53.659 54.000 -0.038 0.000 0.845 241 D CB 1.641 42.422 40.800 -0.031 0.000 1.148 241 D HN 0.020 nan 8.370 nan 0.000 0.464 242 V N 1.592 121.475 119.914 -0.052 0.000 2.427 242 V HA 0.709 4.829 4.120 -0.000 0.000 0.286 242 V C 0.762 176.805 176.094 -0.085 0.000 1.034 242 V CA -0.130 62.127 62.300 -0.071 0.000 0.893 242 V CB 0.870 32.663 31.823 -0.049 0.000 0.982 242 V HN 0.867 nan 8.190 nan 0.000 0.452 243 G N 3.618 112.338 108.800 -0.133 0.000 2.730 243 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 243 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 243 G C -0.047 174.770 174.900 -0.137 0.000 1.343 243 G CA -0.019 44.994 45.100 -0.145 0.000 0.826 243 G HN 0.550 nan 8.290 nan 0.000 0.582 244 F N 0.604 120.533 119.950 -0.036 0.000 2.171 244 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 244 F C 2.617 178.393 175.800 -0.040 0.000 1.090 244 F CA 2.091 60.072 58.000 -0.032 0.000 1.293 244 F CB -0.005 38.979 39.000 -0.027 0.000 1.013 244 F HN 0.623 nan 8.300 nan 0.000 0.486 245 D N -0.322 120.152 120.400 0.123 0.000 2.363 245 D HA -0.099 4.541 4.640 -0.000 0.000 0.226 245 D C 0.344 176.624 176.300 -0.033 0.000 1.020 245 D CA 0.216 54.228 54.000 0.019 0.000 0.892 245 D CB -0.770 39.997 40.800 -0.055 0.000 0.900 245 D HN 0.160 nan 8.370 nan 0.000 0.531 246 K N -0.893 119.492 120.400 -0.025 0.000 3.012 246 K HA -0.232 4.088 4.320 -0.000 0.000 0.259 246 K C 0.650 177.206 176.600 -0.074 0.000 0.989 246 K CA 0.518 56.782 56.287 -0.039 0.000 0.728 246 K CB -1.562 30.931 32.500 -0.011 0.000 1.260 246 K HN 0.419 nan 8.250 nan 0.000 0.480 247 A N 0.210 122.957 122.820 -0.121 0.000 2.275 247 A HA 0.273 4.593 4.320 -0.000 0.000 0.212 247 A C 0.469 177.992 177.584 -0.103 0.000 1.201 247 A CA 0.179 52.102 52.037 -0.191 0.000 0.843 247 A CB 0.359 19.165 19.000 -0.324 0.000 0.873 247 A HN 0.249 nan 8.150 nan 0.000 0.492 248 L N -0.477 120.714 121.223 -0.054 0.000 2.371 248 L HA 0.589 4.929 4.340 -0.000 0.000 0.262 248 L C -1.083 175.793 176.870 0.008 0.000 1.006 248 L CA -0.728 54.104 54.840 -0.013 0.000 0.818 248 L CB 2.312 44.360 42.059 -0.018 0.000 1.354 248 L HN 0.050 nan 8.230 nan 0.000 0.415 249 I N 0.929 121.524 120.570 0.042 0.000 2.389 249 I HA 0.467 4.636 4.170 -0.000 0.000 0.288 249 I C 0.170 176.311 176.117 0.040 0.000 0.999 249 I CA -0.405 60.926 61.300 0.053 0.000 1.129 249 I CB 1.953 40.033 38.000 0.134 0.000 1.288 249 I HN 0.615 nan 8.210 nan 0.000 0.444 250 G N 4.761 113.564 108.800 0.005 0.000 2.437 250 G HA2 0.796 4.756 3.960 -0.000 0.000 0.315 250 G HA3 0.796 4.756 3.960 -0.000 0.000 0.315 250 G C -0.806 174.085 174.900 -0.016 0.000 1.210 250 G CA -0.281 44.818 45.100 -0.002 0.000 0.943 250 G HN 0.805 nan 8.290 nan 0.000 0.471 251 A N 2.079 124.896 122.820 -0.004 0.000 2.581 251 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 251 A C -1.902 175.695 177.584 0.021 0.000 1.119 251 A CA -0.798 51.227 52.037 -0.020 0.000 0.670 251 A CB 1.047 19.995 19.000 -0.085 0.000 1.280 251 A HN 1.253 nan 8.150 nan 0.000 0.425 252 Y N 0.442 120.699 120.300 -0.072 0.000 2.323 252 Y HA 0.507 5.057 4.550 -0.000 0.000 0.331 252 Y C 1.057 176.955 175.900 -0.004 0.000 1.092 252 Y CA 0.620 58.700 58.100 -0.034 0.000 1.150 252 Y CB 1.340 39.759 38.460 -0.069 0.000 1.200 252 Y HN 2.103 nan 8.280 nan 0.000 0.472 253 G N 4.185 112.426 108.800 -0.933 0.000 2.176 253 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.232 253 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.232 253 G C 0.923 175.692 174.900 -0.219 0.000 0.986 253 G CA 0.313 44.973 45.100 -0.734 0.000 0.643 253 G HN 0.586 nan 8.290 nan 0.000 0.522 254 Q N 0.277 120.014 119.800 -0.104 0.000 2.217 254 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 254 Q C 1.008 177.039 176.000 0.053 0.000 0.988 254 Q CA 1.547 57.380 55.803 0.050 0.000 0.878 254 Q CB -0.274 28.503 28.738 0.066 0.000 0.909 254 Q HN 0.712 nan 8.270 nan 0.000 0.424 255 D N 1.077 121.494 120.400 0.028 0.000 2.376 255 D HA -0.045 4.595 4.640 -0.000 0.000 0.278 255 D C 0.010 176.319 176.300 0.016 0.000 1.384 255 D CA 0.544 54.590 54.000 0.078 0.000 1.033 255 D CB -0.084 40.842 40.800 0.209 0.000 1.102 255 D HN 0.086 nan 8.370 nan 0.000 0.530 256 D N 1.983 122.379 120.400 -0.008 0.000 2.705 256 D HA -0.239 4.401 4.640 -0.000 0.000 0.187 256 D C 0.974 177.277 176.300 0.005 0.000 1.015 256 D CA 1.322 55.264 54.000 -0.096 0.000 1.030 256 D CB -0.511 39.971 40.800 -0.530 0.000 1.100 256 D HN 0.533 nan 8.370 nan 0.000 0.439 257 K N 0.123 120.576 120.400 0.089 0.000 2.365 257 K HA 0.078 4.398 4.320 -0.000 0.000 0.199 257 K C 2.211 179.083 176.600 0.454 0.000 1.045 257 K CA 0.934 57.383 56.287 0.271 0.000 0.962 257 K CB 0.088 32.715 32.500 0.212 0.000 0.759 257 K HN 0.475 nan 8.250 nan 0.000 0.469 258 I N -0.158 120.599 120.570 0.312 0.000 2.617 258 I HA -0.258 3.912 4.170 -0.000 0.000 0.256 258 I C 1.587 177.823 176.117 0.198 0.000 1.167 258 I CA 1.005 62.410 61.300 0.175 0.000 1.469 258 I CB 0.131 38.159 38.000 0.046 0.000 1.098 258 I HN 0.171 nan 8.210 nan 0.000 0.436 259 C N -0.496 118.922 119.300 0.197 0.000 2.507 259 C HA 0.036 4.496 4.460 -0.000 0.000 0.280 259 C C 2.677 177.760 174.990 0.154 0.000 1.345 259 C CA 0.146 59.285 59.018 0.200 0.000 1.736 259 C CB -0.237 27.582 27.740 0.131 0.000 2.060 259 C HN 0.387 nan 8.230 nan 0.000 0.498 260 V N 0.967 120.979 119.914 0.164 0.000 2.255 260 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 260 V C 2.104 178.287 176.094 0.149 0.000 1.051 260 V CA 2.576 64.975 62.300 0.166 0.000 1.018 260 V CB -0.824 31.152 31.823 0.254 0.000 0.641 260 V HN 0.528 nan 8.190 nan 0.000 0.445 261 F N 1.839 121.798 119.950 0.014 0.000 2.046 261 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 261 F C 2.757 178.546 175.800 -0.018 0.000 1.123 261 F CA 2.477 60.369 58.000 -0.181 0.000 1.199 261 F CB -0.924 37.933 39.000 -0.239 0.000 0.972 261 F HN 0.327 nan 8.300 nan 0.000 0.474 262 T N -1.737 112.874 114.554 0.095 0.000 2.788 262 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 262 T C 2.254 177.122 174.700 0.280 0.000 1.044 262 T CA 1.617 63.852 62.100 0.226 0.000 1.139 262 T CB -1.261 67.854 68.868 0.412 0.000 0.867 262 T HN 0.443 nan 8.240 nan 0.000 0.454 263 S N 2.169 117.960 115.700 0.151 0.000 2.371 263 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 263 S C 2.153 176.728 174.600 -0.042 0.000 1.029 263 S CA 0.649 58.851 58.200 0.005 0.000 0.978 263 S CB -1.001 62.074 63.200 -0.209 0.000 0.833 263 S HN 0.486 nan 8.310 nan 0.000 0.466 264 L N 1.250 122.342 121.223 -0.218 0.000 2.012 264 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 264 L C 3.170 179.637 176.870 -0.671 0.000 1.073 264 L CA 1.652 56.101 54.840 -0.652 0.000 0.748 264 L CB -0.659 40.986 42.059 -0.689 0.000 0.891 264 L HN 0.336 nan 8.230 nan 0.000 0.431 265 E N 0.261 120.293 120.200 -0.281 0.000 2.023 265 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 265 E C 2.318 179.101 176.600 0.304 0.000 1.003 265 E CA 1.727 58.155 56.400 0.047 0.000 0.809 265 E CB -0.550 29.174 29.700 0.040 0.000 0.755 265 E HN 0.555 nan 8.360 nan 0.000 0.449 266 S N 1.593 117.522 115.700 0.381 0.000 2.380 266 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 266 S C 2.227 176.975 174.600 0.247 0.000 1.050 266 S CA 1.782 60.115 58.200 0.221 0.000 1.100 266 S CB -0.880 62.430 63.200 0.182 0.000 0.984 266 S HN 0.345 nan 8.310 nan 0.000 0.434 267 I N 0.375 121.070 120.570 0.209 0.000 2.252 267 I HA 0.075 4.245 4.170 -0.000 0.000 0.245 267 I C 0.530 176.724 176.117 0.129 0.000 1.102 267 I CA 0.517 61.812 61.300 -0.010 0.000 1.385 267 I CB -0.143 37.734 38.000 -0.205 0.000 1.064 267 I HN 0.239 nan 8.210 nan 0.000 0.414 268 F N 2.410 122.368 119.950 0.013 0.000 2.629 268 F HA -0.133 4.394 4.527 -0.000 0.000 0.377 268 F C 0.773 176.628 175.800 0.091 0.000 1.101 268 F CA -0.607 57.399 58.000 0.009 0.000 1.301 268 F CB 0.049 38.989 39.000 -0.100 0.000 1.062 268 F HN 0.103 nan 8.300 nan 0.000 0.583 269 D N 4.694 125.291 120.400 0.327 0.000 5.960 269 D HA -0.145 4.495 4.640 -0.000 0.000 0.238 269 D C 0.179 176.569 176.300 0.150 0.000 1.276 269 D CA 1.082 55.185 54.000 0.173 0.000 1.478 269 D CB -0.422 40.437 40.800 0.098 0.000 1.452 269 D HN 0.366 nan 8.370 nan 0.000 0.809 270 L N 0.930 122.251 121.223 0.164 0.000 3.255 270 L HA 0.235 4.575 4.340 -0.000 0.000 0.293 270 L C 0.780 177.714 176.870 0.107 0.000 1.302 270 L CA -0.201 54.736 54.840 0.162 0.000 0.977 270 L CB 0.093 42.301 42.059 0.249 0.000 1.390 270 L HN 0.154 nan 8.230 nan 0.000 0.588 271 E N -0.238 120.008 120.200 0.077 0.000 1.933 271 E HA 0.472 4.822 4.350 -0.000 0.000 0.195 271 E C -1.277 175.336 176.600 0.022 0.000 1.449 271 E CA -1.059 55.367 56.400 0.043 0.000 0.963 271 E CB 1.128 30.849 29.700 0.035 0.000 1.872 271 E HN 0.110 nan 8.360 nan 0.000 0.557 272 E N 0.004 120.207 120.200 0.005 0.000 2.366 272 E HA 0.373 4.723 4.350 -0.000 0.000 0.278 272 E C -1.285 175.301 176.600 -0.023 0.000 0.923 272 E CA -1.065 55.329 56.400 -0.010 0.000 0.761 272 E CB 1.559 31.255 29.700 -0.007 0.000 1.231 272 E HN 0.291 nan 8.360 nan 0.000 0.443 273 T N 4.023 118.555 114.554 -0.036 0.000 2.723 273 T HA 0.008 4.358 4.350 -0.000 0.000 0.260 273 T C -1.934 172.742 174.700 -0.040 0.000 1.019 273 T CA -0.002 62.070 62.100 -0.047 0.000 1.155 273 T CB -0.418 68.421 68.868 -0.049 0.000 1.024 273 T HN 0.396 nan 8.240 nan 0.000 0.491 274 P HA 0.285 nan 4.420 nan 0.000 0.287 274 P C -0.751 176.523 177.300 -0.044 0.000 1.270 274 P CA -0.963 62.111 63.100 -0.043 0.000 0.844 274 P CB 0.964 32.631 31.700 -0.054 0.000 1.068 275 N N 2.034 120.712 118.700 -0.036 0.000 2.497 275 N HA 0.115 4.855 4.740 -0.000 0.000 0.271 275 N C 0.030 175.512 175.510 -0.046 0.000 1.142 275 N CA 0.208 53.237 53.050 -0.035 0.000 0.965 275 N CB 0.259 38.731 38.487 -0.025 0.000 1.077 275 N HN 0.514 nan 8.380 nan 0.000 0.462 276 K N 0.647 121.017 120.400 -0.050 0.000 6.165 276 K HA -0.149 4.171 4.320 -0.000 0.000 0.850 276 K C -1.056 175.497 176.600 -0.078 0.000 2.178 276 K CA 0.130 56.381 56.287 -0.061 0.000 1.624 276 K CB -0.625 31.836 32.500 -0.066 0.000 2.431 276 K HN 0.642 nan 8.250 nan 0.000 0.245 277 T N 2.725 117.229 114.554 -0.084 0.000 2.923 277 T HA 0.211 4.561 4.350 -0.000 0.000 0.304 277 T C 0.374 174.988 174.700 -0.144 0.000 1.044 277 T CA 0.600 62.636 62.100 -0.107 0.000 1.141 277 T CB 0.712 69.519 68.868 -0.102 0.000 1.023 277 T HN 0.560 nan 8.240 nan 0.000 0.533 278 A N 4.453 127.170 122.820 -0.171 0.000 2.276 278 A HA 0.677 4.997 4.320 -0.000 0.000 0.316 278 A C -0.313 177.148 177.584 -0.205 0.000 1.229 278 A CA -0.756 51.128 52.037 -0.256 0.000 0.851 278 A CB 0.425 19.081 19.000 -0.572 0.000 1.165 278 A HN 0.697 nan 8.150 nan 0.000 0.513 279 I N 1.561 122.055 120.570 -0.127 0.000 2.509 279 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 279 I C -0.509 175.736 176.117 0.214 0.000 1.020 279 I CA -0.494 60.770 61.300 -0.060 0.000 1.088 279 I CB 1.324 39.089 38.000 -0.391 0.000 1.267 279 I HN 0.677 nan 8.210 nan 0.000 0.430 280 C N 6.775 126.229 119.300 0.257 0.000 2.816 280 C HA 0.348 4.808 4.460 -0.000 0.000 0.255 280 C C 1.321 176.556 174.990 0.408 0.000 1.141 280 C CA -0.695 58.536 59.018 0.354 0.000 1.554 280 C CB -1.100 26.787 27.740 0.245 0.000 1.778 280 C HN 0.874 nan 8.230 nan 0.000 0.429 281 F N 3.979 124.098 119.950 0.280 0.000 2.024 281 F HA 0.086 4.613 4.527 -0.000 0.000 0.301 281 F C 0.919 176.836 175.800 0.195 0.000 1.256 281 F CA 1.411 59.571 58.000 0.266 0.000 1.205 281 F CB 0.119 39.352 39.000 0.389 0.000 0.943 281 F HN 0.462 nan 8.300 nan 0.000 0.529 282 L N 0.405 121.813 121.223 0.307 0.000 1.794 282 L HA -0.101 4.239 4.340 -0.000 0.000 0.658 282 L C -0.773 176.029 176.870 -0.113 0.000 1.026 282 L CA -0.446 54.464 54.840 0.116 0.000 1.368 282 L CB -1.815 40.360 42.059 0.194 0.000 2.176 282 L HN 0.190 nan 8.230 nan 0.000 1.022 283 V N -2.379 117.389 119.914 -0.243 0.000 3.193 283 V HA 0.893 5.013 4.120 -0.000 0.000 0.320 283 V C -0.120 175.928 176.094 -0.077 0.000 1.112 283 V CA -0.507 61.593 62.300 -0.333 0.000 1.026 283 V CB 2.462 34.011 31.823 -0.458 0.000 1.128 283 V HN 0.516 nan 8.190 nan 0.000 0.452 284 D N -0.309 120.042 120.400 -0.083 0.000 2.375 284 D HA 0.404 5.044 4.640 -0.000 0.000 0.247 284 D C 0.463 176.745 176.300 -0.031 0.000 1.061 284 D CA -0.596 53.403 54.000 -0.001 0.000 0.834 284 D CB 2.300 43.093 40.800 -0.011 0.000 1.247 284 D HN 0.614 nan 8.370 nan 0.000 0.489 285 K N 1.834 122.237 120.400 0.006 0.000 2.366 285 K HA -0.060 4.260 4.320 -0.000 0.000 0.198 285 K C 1.445 178.048 176.600 0.006 0.000 1.044 285 K CA 0.243 56.505 56.287 -0.041 0.000 0.973 285 K CB 0.438 32.876 32.500 -0.103 0.000 0.767 285 K HN 0.430 nan 8.250 nan 0.000 0.475 286 E N 2.106 122.333 120.200 0.045 0.000 2.110 286 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 286 E C 0.762 177.351 176.600 -0.018 0.000 0.988 286 E CA 1.349 57.768 56.400 0.032 0.000 0.804 286 E CB 0.208 29.882 29.700 -0.043 0.000 0.745 286 E HN 0.378 nan 8.360 nan 0.000 0.458 287 E N 0.548 120.721 120.200 -0.046 0.000 2.465 287 E HA 0.136 4.486 4.350 -0.000 0.000 0.191 287 E C 0.902 177.441 176.600 -0.101 0.000 1.053 287 E CA -0.282 56.079 56.400 -0.065 0.000 0.869 287 E CB 0.000 29.659 29.700 -0.069 0.000 0.977 287 E HN 0.231 nan 8.360 nan 0.000 0.483 298 S N 0.673 116.368 115.700 -0.009 0.000 2.462 298 S HA -0.130 4.340 4.470 -0.000 0.000 0.243 298 S C 1.699 176.418 174.600 0.198 0.000 1.003 298 S CA 1.383 59.553 58.200 -0.050 0.000 0.970 298 S CB 0.373 63.531 63.200 -0.069 0.000 0.762 298 S HN 0.207 nan 8.310 nan 0.000 0.510 299 R N -1.717 118.953 120.500 0.283 0.000 2.612 299 R HA 0.239 4.579 4.340 -0.000 0.000 0.260 299 R C 1.475 177.992 176.300 0.362 0.000 0.943 299 R CA -0.208 56.090 56.100 0.330 0.000 1.036 299 R CB -0.238 30.184 30.300 0.203 0.000 1.520 299 R HN 0.276 nan 8.270 nan 0.000 0.563 300 Y N 1.594 122.072 120.300 0.297 0.000 2.241 300 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 300 Y C 1.718 177.805 175.900 0.311 0.000 1.166 300 Y CA 1.928 60.262 58.100 0.390 0.000 1.203 300 Y CB -0.121 38.639 38.460 0.500 0.000 0.977 300 Y HN 0.169 nan 8.280 nan 0.000 0.529 301 L N -0.145 121.197 121.223 0.197 0.000 1.994 301 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 301 L C 2.543 178.885 176.870 -0.880 0.000 1.071 301 L CA 2.219 56.736 54.840 -0.537 0.000 0.745 301 L CB -0.536 41.415 42.059 -0.181 0.000 0.892 301 L HN 0.305 nan 8.230 nan 0.000 0.431 302 E N -1.203 118.730 120.200 -0.445 0.000 2.085 302 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 302 E C 2.099 178.563 176.600 -0.228 0.000 0.994 302 E CA 1.799 58.005 56.400 -0.323 0.000 0.801 302 E CB -0.310 29.426 29.700 0.061 0.000 0.743 302 E HN 0.591 nan 8.360 nan 0.000 0.453 303 Y N 0.793 120.933 120.300 -0.267 0.000 2.114 303 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 303 Y C 1.963 177.664 175.900 -0.332 0.000 1.143 303 Y CA 2.171 60.146 58.100 -0.208 0.000 1.135 303 Y CB -0.818 37.593 38.460 -0.081 0.000 0.980 303 Y HN 0.234 nan 8.280 nan 0.000 0.499 304 F N -1.453 118.041 119.950 -0.761 0.000 2.325 304 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 304 F C 1.733 177.003 175.800 -0.884 0.000 1.090 304 F CA 0.913 58.181 58.000 -1.220 0.000 1.392 304 F CB -1.462 36.489 39.000 -1.748 0.000 1.053 304 F HN -0.136 nan 8.300 nan 0.000 0.521 305 V N 0.919 120.215 119.914 -1.030 0.000 2.591 305 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 305 V C 2.627 178.565 176.094 -0.260 0.000 1.053 305 V CA 1.796 63.744 62.300 -0.588 0.000 1.068 305 V CB -0.752 30.704 31.823 -0.611 0.000 0.689 305 V HN 0.618 nan 8.190 nan 0.000 0.462 306 S N -0.862 114.699 115.700 -0.233 0.000 2.489 306 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 306 S C 0.811 175.401 174.600 -0.015 0.000 0.995 306 S CA 0.397 58.600 58.200 0.006 0.000 0.934 306 S CB -0.210 63.039 63.200 0.083 0.000 0.771 306 S HN 0.647 nan 8.310 nan 0.000 0.522 310 F N 3.036 123.035 119.950 0.083 0.000 2.186 310 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 310 F C 2.148 177.928 175.800 -0.033 0.000 1.090 310 F CA 1.797 59.757 58.000 -0.067 0.000 1.307 310 F CB 0.063 38.775 39.000 -0.480 0.000 1.019 310 F HN -0.201 nan 8.300 nan 0.000 0.489 311 K N 0.197 120.678 120.400 0.135 0.000 2.209 311 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 311 K C 1.937 178.507 176.600 -0.051 0.000 1.048 311 K CA 1.614 57.932 56.287 0.051 0.000 0.940 311 K CB -0.192 32.354 32.500 0.077 0.000 0.729 311 K HN 0.382 nan 8.250 nan 0.000 0.451 312 I N 1.279 121.823 120.570 -0.043 0.000 2.584 312 I HA -0.137 4.033 4.170 -0.000 0.000 0.255 312 I C 0.521 176.570 176.117 -0.114 0.000 1.145 312 I CA 0.706 61.966 61.300 -0.067 0.000 1.462 312 I CB 0.247 38.219 38.000 -0.046 0.000 1.102 312 I HN 0.013 nan 8.210 nan 0.000 0.433 313 K N 0.724 121.033 120.400 -0.150 0.000 2.646 313 K HA 0.373 4.693 4.320 -0.000 0.000 0.210 313 K C -0.509 175.905 176.600 -0.311 0.000 1.020 313 K CA -0.621 55.560 56.287 -0.176 0.000 1.040 313 K CB 1.722 34.135 32.500 -0.146 0.000 1.253 313 K HN -0.210 nan 8.250 nan 0.000 0.532 314 K N 1.231 121.404 120.400 -0.378 0.000 1.998 314 K HA -0.160 4.160 4.320 -0.000 0.000 0.224 314 K C 1.787 178.187 176.600 -0.333 0.000 1.006 314 K CA 2.248 58.205 56.287 -0.549 0.000 1.051 314 K CB -0.843 31.481 32.500 -0.293 0.000 0.803 314 K HN 0.670 nan 8.250 nan 0.000 0.450 315 S N 1.184 116.797 115.700 -0.145 0.000 2.520 315 S HA -0.168 4.302 4.470 -0.000 0.000 0.249 315 S C 0.991 175.591 174.600 0.001 0.000 0.983 315 S CA 1.500 59.678 58.200 -0.036 0.000 0.958 315 S CB -0.762 62.427 63.200 -0.018 0.000 0.750 315 S HN 0.539 nan 8.310 nan 0.000 0.527 316 E N -0.851 119.337 120.200 -0.020 0.000 2.603 316 E HA 0.197 4.547 4.350 -0.000 0.000 0.211 316 E C 0.112 176.764 176.600 0.086 0.000 0.995 316 E CA -0.971 55.446 56.400 0.027 0.000 0.990 316 E CB -0.293 29.404 29.700 -0.005 0.000 1.036 316 E HN 0.573 nan 8.360 nan 0.000 0.475 317 Y N 3.232 123.505 120.300 -0.045 0.000 2.469 317 Y HA 0.040 4.590 4.550 -0.000 0.000 0.353 317 Y C -0.086 175.930 175.900 0.192 0.000 1.269 317 Y CA 0.777 58.912 58.100 0.058 0.000 1.504 317 Y CB 0.506 39.020 38.460 0.089 0.000 1.369 317 Y HN 0.200 nan 8.280 nan 0.000 0.654 318 N N 2.161 120.346 118.700 -0.858 0.000 5.094 318 N HA -0.014 4.726 4.740 -0.000 0.000 0.159 318 N C -0.507 174.594 175.510 -0.681 0.000 1.016 318 N CA -0.028 52.682 53.050 -0.567 0.000 1.158 318 N CB -0.143 38.196 38.487 -0.248 0.000 1.540 318 N HN 0.653 nan 8.380 nan 0.000 0.969 319 N N 3.290 121.731 118.700 -0.431 0.000 2.139 319 N HA -0.207 4.533 4.740 -0.000 0.000 0.199 319 N C 1.104 176.519 175.510 -0.160 0.000 1.003 319 N CA 2.270 55.208 53.050 -0.187 0.000 0.892 319 N CB -0.177 38.285 38.487 -0.041 0.000 1.039 319 N HN 0.669 nan 8.380 nan 0.000 0.461 320 L N -0.476 120.603 121.223 -0.240 0.000 2.265 320 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 320 L C 1.214 177.958 176.870 -0.210 0.000 1.117 320 L CA 0.612 55.316 54.840 -0.227 0.000 0.782 320 L CB -0.482 41.401 42.059 -0.294 0.000 0.914 320 L HN 0.388 nan 8.230 nan 0.000 0.441 321 H N -1.552 117.445 119.070 -0.121 0.000 2.136 321 H HA 0.136 4.692 4.556 -0.000 0.000 0.311 321 H C 1.602 176.911 175.328 -0.032 0.000 1.737 321 H CA 0.273 56.273 56.048 -0.080 0.000 1.439 321 H CB 0.435 30.121 29.762 -0.127 0.000 1.733 321 H HN -0.167 nan 8.280 nan 0.000 0.637 322 V N -1.257 118.746 119.914 0.149 0.000 0.625 322 V HA -0.481 3.639 4.120 -0.000 0.000 0.092 322 V C 2.238 178.405 176.094 0.122 0.000 1.557 322 V CA 2.604 64.965 62.300 0.101 0.000 3.302 322 V CB -1.608 30.271 31.823 0.093 0.000 0.571 322 V HN 0.736 nan 8.190 nan 0.000 0.581 323 Q N -0.141 119.751 119.800 0.153 0.000 2.133 323 Q HA -0.312 4.028 4.340 -0.000 0.000 0.208 323 Q C 2.265 178.495 176.000 0.383 0.000 0.991 323 Q CA 2.658 58.641 55.803 0.300 0.000 0.867 323 Q CB -0.185 28.698 28.738 0.242 0.000 0.911 323 Q HN 0.747 nan 8.270 nan 0.000 0.417 324 K N -0.830 119.698 120.400 0.213 0.000 2.076 324 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 324 K C 1.953 178.667 176.600 0.190 0.000 1.051 324 K CA 0.841 57.241 56.287 0.187 0.000 0.949 324 K CB -0.081 32.483 32.500 0.107 0.000 0.726 324 K HN 0.206 nan 8.250 nan 0.000 0.443 325 A N 1.572 124.480 122.820 0.147 0.000 1.865 325 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 325 A C 2.111 179.763 177.584 0.114 0.000 1.191 325 A CA 1.395 53.497 52.037 0.108 0.000 0.623 325 A CB -0.734 18.312 19.000 0.076 0.000 0.826 325 A HN 0.291 nan 8.150 nan 0.000 0.444 326 L N -2.215 119.062 121.223 0.090 0.000 2.017 326 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 326 L C 2.669 179.533 176.870 -0.010 0.000 1.073 326 L CA 1.150 55.984 54.840 -0.010 0.000 0.745 326 L CB -0.525 41.449 42.059 -0.142 0.000 0.894 326 L HN 0.605 nan 8.230 nan 0.000 0.432 327 W N 0.934 122.240 121.300 0.009 0.000 2.387 327 W HA -0.179 4.481 4.660 -0.000 0.000 0.272 327 W C 2.286 178.808 176.519 0.006 0.000 1.224 327 W CA 1.160 58.508 57.345 0.006 0.000 1.210 327 W CB -0.424 29.038 29.460 0.004 0.000 1.125 327 W HN 0.373 nan 8.180 nan 0.000 0.572 328 N N 0.097 118.917 118.700 0.199 0.000 2.245 328 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 328 N C 0.716 176.274 175.510 0.080 0.000 1.036 328 N CA 0.802 53.926 53.050 0.124 0.000 0.857 328 N CB -0.952 37.590 38.487 0.093 0.000 1.015 328 N HN -0.258 nan 8.380 nan 0.000 0.436 329 S N 1.548 117.310 115.700 0.103 0.000 2.605 329 S HA -0.106 4.364 4.470 -0.000 0.000 0.309 329 S C 0.234 174.907 174.600 0.122 0.000 1.257 329 S CA 0.688 58.984 58.200 0.160 0.000 1.033 329 S CB 0.193 63.623 63.200 0.384 0.000 0.742 329 S HN 0.202 nan 8.310 nan 0.000 0.487 330 K N 1.094 121.598 120.400 0.172 0.000 2.259 330 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 330 K C -0.542 176.281 176.600 0.373 0.000 0.936 330 K CA -0.677 55.718 56.287 0.179 0.000 0.810 330 K CB 1.920 34.489 32.500 0.116 0.000 1.143 330 K HN 0.704 nan 8.250 nan 0.000 0.427 331 S N 1.902 117.753 115.700 0.251 0.000 2.569 331 S HA 0.626 5.096 4.470 -0.000 0.000 0.280 331 S C -0.543 174.074 174.600 0.030 0.000 1.111 331 S CA -0.912 57.433 58.200 0.241 0.000 0.887 331 S CB 0.997 64.254 63.200 0.096 0.000 1.095 331 S HN 0.513 nan 8.310 nan 0.000 0.476 332 I N 1.782 122.287 120.570 -0.107 0.000 2.493 332 I HA 0.482 4.652 4.170 -0.000 0.000 0.298 332 I C -0.117 175.941 176.117 -0.098 0.000 0.998 332 I CA -0.617 60.537 61.300 -0.243 0.000 1.137 332 I CB 2.167 39.831 38.000 -0.560 0.000 1.310 332 I HN 0.713 nan 8.210 nan 0.000 0.445 333 S N 3.857 119.537 115.700 -0.033 0.000 2.474 333 S HA 0.554 5.024 4.470 -0.000 0.000 0.321 333 S C 0.678 175.309 174.600 0.052 0.000 1.080 333 S CA -0.329 57.895 58.200 0.041 0.000 1.106 333 S CB 1.445 64.703 63.200 0.096 0.000 0.984 333 S HN 0.736 nan 8.310 nan 0.000 0.464 334 A N 4.175 127.016 122.820 0.035 0.000 1.828 334 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 334 A C 0.777 178.441 177.584 0.134 0.000 1.203 334 A CA 0.975 53.048 52.037 0.061 0.000 0.614 334 A CB -1.175 17.829 19.000 0.006 0.000 0.844 334 A HN 0.819 nan 8.150 nan 0.000 0.445 335 D N -0.261 120.234 120.400 0.158 0.000 6.363 335 D HA -0.014 4.626 4.640 -0.000 0.000 0.146 335 D C 0.281 176.684 176.300 0.172 0.000 1.113 335 D CA 0.854 54.976 54.000 0.204 0.000 0.737 335 D CB -0.193 40.815 40.800 0.348 0.000 1.417 335 D HN 0.267 nan 8.370 nan 0.000 0.812 336 V N 3.968 123.963 119.914 0.135 0.000 3.747 336 V HA 0.132 4.252 4.120 -0.000 0.000 0.299 336 V C 0.669 176.815 176.094 0.087 0.000 1.103 336 V CA 0.348 62.709 62.300 0.101 0.000 1.154 336 V CB 0.650 32.520 31.823 0.077 0.000 1.127 336 V HN 0.938 nan 8.190 nan 0.000 0.482 337 C N 2.144 121.475 119.300 0.050 0.000 3.154 337 C HA 0.948 5.408 4.460 -0.000 0.000 0.312 337 C C 0.244 175.238 174.990 0.008 0.000 1.349 337 C CA -0.709 58.323 59.018 0.024 0.000 1.518 337 C CB 0.719 28.455 27.740 -0.006 0.000 1.934 337 C HN 1.404 nan 8.230 nan 0.000 0.462 338 A N 0.810 123.629 122.820 -0.002 0.000 2.346 338 A HA 0.797 5.117 4.320 -0.000 0.000 0.252 338 A C 0.457 178.044 177.584 0.005 0.000 1.089 338 A CA 0.471 52.505 52.037 -0.004 0.000 0.797 338 A CB -0.093 18.906 19.000 -0.002 0.000 1.047 338 A HN 2.297 nan 8.150 nan 0.000 0.494 339 A N -0.227 122.599 122.820 0.009 0.000 3.458 339 A HA 0.843 5.163 4.320 -0.000 0.000 0.205 339 A C -0.196 177.394 177.584 0.009 0.000 1.060 339 A CA -0.095 51.950 52.037 0.013 0.000 0.829 339 A CB 0.248 19.263 19.000 0.025 0.000 1.419 339 A HN 1.413 nan 8.150 nan 0.000 0.644 340 I N -1.842 118.732 120.570 0.008 0.000 2.646 340 I HA 0.484 4.654 4.170 -0.000 0.000 0.299 340 I C -0.117 176.006 176.117 0.010 0.000 1.036 340 I CA -0.780 60.523 61.300 0.005 0.000 1.074 340 I CB 1.926 39.922 38.000 -0.006 0.000 1.258 340 I HN 0.714 nan 8.210 nan 0.000 0.430 341 N N 3.153 121.860 118.700 0.012 0.000 1.759 341 N HA 0.368 5.108 4.740 -0.000 0.000 0.238 341 N C -1.626 173.890 175.510 0.011 0.000 1.121 341 N CA -0.417 52.642 53.050 0.014 0.000 1.044 341 N CB -0.825 37.674 38.487 0.019 0.000 1.412 341 N HN 0.586 nan 8.380 nan 0.000 0.473 351 Q N 2.296 122.077 119.800 -0.033 0.000 2.415 351 Q HA 0.256 4.596 4.340 -0.000 0.000 0.206 351 Q C 0.077 176.060 176.000 -0.028 0.000 0.946 351 Q CA 0.271 56.050 55.803 -0.039 0.000 0.951 351 Q CB 0.178 28.898 28.738 -0.030 0.000 1.026 351 Q HN 0.304 nan 8.270 nan 0.000 0.510 352 N N 0.362 119.049 118.700 -0.020 0.000 2.200 352 N HA 0.268 5.008 4.740 -0.000 0.000 0.224 352 N C -0.863 174.638 175.510 -0.015 0.000 1.179 352 N CA 0.166 53.210 53.050 -0.009 0.000 0.877 352 N CB 1.547 40.033 38.487 -0.002 0.000 1.072 352 N HN 0.256 nan 8.380 nan 0.000 0.519 353 A N 1.753 124.558 122.820 -0.025 0.000 2.355 353 A HA 0.704 5.024 4.320 -0.000 0.000 0.324 353 A C -2.378 175.187 177.584 -0.031 0.000 1.117 353 A CA -1.272 50.751 52.037 -0.024 0.000 0.785 353 A CB 1.630 20.615 19.000 -0.024 0.000 1.254 353 A HN -0.096 nan 8.150 nan 0.000 0.453 354 P HA 0.467 nan 4.420 nan 0.000 0.282 354 P C -1.191 176.104 177.300 -0.010 0.000 1.287 354 P CA -0.264 62.835 63.100 -0.003 0.000 0.792 354 P CB 0.924 32.643 31.700 0.031 0.000 1.163 355 Q N -0.495 119.318 119.800 0.021 0.000 2.345 355 Q HA 0.427 4.767 4.340 -0.000 0.000 0.275 355 Q C -0.635 175.481 176.000 0.194 0.000 1.063 355 Q CA -0.965 54.870 55.803 0.055 0.000 0.819 355 Q CB 2.221 30.907 28.738 -0.087 0.000 1.356 355 Q HN 0.338 nan 8.270 nan 0.000 0.418 356 L N 1.170 122.494 121.223 0.168 0.000 2.525 356 L HA 0.075 4.415 4.340 -0.000 0.000 0.278 356 L C 1.225 178.216 176.870 0.202 0.000 1.218 356 L CA 1.159 56.097 54.840 0.164 0.000 0.878 356 L CB -0.146 41.972 42.059 0.098 0.000 1.127 356 L HN 1.112 nan 8.230 nan 0.000 0.492 357 G N 2.633 111.548 108.800 0.193 0.000 2.225 357 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 357 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 357 G C 0.189 175.074 174.900 -0.026 0.000 1.024 357 G CA 0.323 45.527 45.100 0.173 0.000 0.784 357 G HN 0.751 nan 8.290 nan 0.000 0.507 358 Y N 0.197 120.579 120.300 0.135 0.000 2.531 358 Y HA 0.462 5.012 4.550 -0.000 0.000 0.249 358 Y C 1.517 177.505 175.900 0.148 0.000 1.168 358 Y CA 0.855 58.992 58.100 0.061 0.000 1.226 358 Y CB 1.176 39.633 38.460 -0.004 0.000 1.177 358 Y HN 1.035 nan 8.280 nan 0.000 0.527 359 G N 0.680 109.710 108.800 0.382 0.000 2.406 359 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.680 359 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.680 359 G C -1.349 173.668 174.900 0.196 0.000 1.338 359 G CA -0.935 44.343 45.100 0.296 0.000 0.941 359 G HN 0.108 nan 8.290 nan 0.000 0.633 360 I N 2.936 123.588 120.570 0.136 0.000 2.471 360 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 360 I C -1.655 174.552 176.117 0.151 0.000 1.079 360 I CA -2.105 59.242 61.300 0.078 0.000 1.398 360 I CB 1.387 39.363 38.000 -0.039 0.000 1.403 360 I HN 0.339 nan 8.210 nan 0.000 0.530 361 P HA 0.292 nan 4.420 nan 0.000 0.290 361 P C -0.783 176.582 177.300 0.108 0.000 1.276 361 P CA -0.351 62.832 63.100 0.139 0.000 0.808 361 P CB 1.817 33.572 31.700 0.092 0.000 0.966 365 Y N 1.068 121.387 120.300 0.033 0.000 2.301 365 Y HA 0.469 5.019 4.550 -0.000 0.000 0.325 365 Y C 1.312 177.228 175.900 0.027 0.000 1.203 365 Y CA 0.245 58.363 58.100 0.031 0.000 1.255 365 Y CB 1.706 40.184 38.460 0.030 0.000 1.232 365 Y HN 0.602 nan 8.280 nan 0.000 0.501 379 A N 2.057 124.898 122.820 0.035 0.000 1.986 379 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 379 A C 1.819 179.426 177.584 0.038 0.000 1.171 379 A CA 1.590 53.647 52.037 0.033 0.000 0.640 379 A CB -0.226 18.794 19.000 0.033 0.000 0.811 379 A HN 0.537 nan 8.150 nan 0.000 0.451 380 E N -0.378 119.847 120.200 0.043 0.000 2.153 380 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 380 E C 1.935 178.582 176.600 0.078 0.000 0.988 380 E CA 1.037 57.469 56.400 0.053 0.000 0.811 380 E CB -0.160 29.566 29.700 0.043 0.000 0.746 380 E HN 0.681 nan 8.360 nan 0.000 0.466 381 L N 0.268 121.533 121.223 0.070 0.000 2.095 381 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 381 L C 2.408 179.356 176.870 0.131 0.000 1.080 381 L CA 0.597 55.500 54.840 0.105 0.000 0.759 381 L CB -0.063 42.036 42.059 0.068 0.000 0.914 381 L HN 0.007 nan 8.230 nan 0.000 0.439 382 V N -0.902 119.045 119.914 0.056 0.000 2.332 382 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 382 V C 2.707 178.778 176.094 -0.039 0.000 1.055 382 V CA 1.948 64.243 62.300 -0.008 0.000 1.038 382 V CB -0.729 31.081 31.823 -0.021 0.000 0.651 382 V HN 0.521 nan 8.190 nan 0.000 0.450 383 S N -0.854 114.854 115.700 0.012 0.000 2.382 383 S HA -0.268 4.202 4.470 -0.000 0.000 0.228 383 S C 2.022 176.627 174.600 0.009 0.000 1.027 383 S CA 1.877 60.079 58.200 0.003 0.000 0.991 383 S CB -0.494 62.729 63.200 0.039 0.000 0.823 383 S HN 0.719 nan 8.310 nan 0.000 0.469 384 Y N 1.512 121.790 120.300 -0.035 0.000 2.224 384 Y HA -0.007 4.543 4.550 -0.000 0.000 0.289 384 Y C 1.733 177.613 175.900 -0.035 0.000 1.146 384 Y CA 1.750 59.840 58.100 -0.016 0.000 1.182 384 Y CB -0.258 38.214 38.460 0.019 0.000 0.983 384 Y HN 0.333 nan 8.280 nan 0.000 0.524 385 I N -0.634 119.847 120.570 -0.147 0.000 2.584 385 I HA -0.157 4.013 4.170 -0.000 0.000 0.255 385 I C 2.665 178.540 176.117 -0.404 0.000 1.145 385 I CA 0.508 61.641 61.300 -0.279 0.000 1.462 385 I CB -0.421 37.493 38.000 -0.144 0.000 1.102 385 I HN 0.080 nan 8.210 nan 0.000 0.433 386 R N 1.156 121.407 120.500 -0.416 0.000 2.103 386 R HA -0.220 4.120 4.340 -0.000 0.000 0.234 386 R C 2.292 178.426 176.300 -0.277 0.000 1.132 386 R CA 2.073 57.862 56.100 -0.520 0.000 0.925 386 R CB -0.473 29.639 30.300 -0.314 0.000 0.842 386 R HN 0.463 nan 8.270 nan 0.000 0.430 387 Q N 0.409 120.097 119.800 -0.186 0.000 2.061 387 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 387 Q C 2.330 178.232 176.000 -0.164 0.000 0.984 387 Q CA 1.573 57.302 55.803 -0.123 0.000 0.846 387 Q CB -0.301 28.376 28.738 -0.102 0.000 0.902 387 Q HN 0.383 nan 8.270 nan 0.000 0.421 388 L N 0.712 121.758 121.223 -0.295 0.000 2.013 388 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 388 L C 2.213 178.987 176.870 -0.161 0.000 1.073 388 L CA 1.331 55.998 54.840 -0.287 0.000 0.753 388 L CB -0.201 41.581 42.059 -0.461 0.000 0.890 388 L HN 0.288 nan 8.230 nan 0.000 0.432 389 L N -0.469 120.652 121.223 -0.170 0.000 2.005 389 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 389 L C 2.445 179.350 176.870 0.058 0.000 1.072 389 L CA 1.324 56.128 54.840 -0.060 0.000 0.744 389 L CB -1.016 40.974 42.059 -0.115 0.000 0.895 389 L HN 0.367 nan 8.230 nan 0.000 0.433 390 N N 0.502 119.262 118.700 0.100 0.000 2.094 390 N HA -0.241 4.499 4.740 -0.000 0.000 0.191 390 N C 1.754 177.309 175.510 0.075 0.000 1.023 390 N CA 1.354 54.501 53.050 0.162 0.000 0.857 390 N CB -0.286 38.305 38.487 0.173 0.000 1.013 390 N HN 0.307 nan 8.380 nan 0.000 0.426 391 K N 0.972 121.384 120.400 0.019 0.000 2.034 391 K HA -0.092 4.228 4.320 -0.000 0.000 0.214 391 K C 1.124 177.729 176.600 0.009 0.000 1.051 391 K CA 1.345 57.632 56.287 0.001 0.000 0.931 391 K CB -0.040 32.440 32.500 -0.035 0.000 0.715 391 K HN 0.220 nan 8.250 nan 0.000 0.446 392 N N 1.052 119.754 118.700 0.002 0.000 2.461 392 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 392 N C -0.460 175.068 175.510 0.030 0.000 1.134 392 N CA 0.305 53.358 53.050 0.004 0.000 0.878 392 N CB 0.050 38.524 38.487 -0.021 0.000 0.972 392 N HN 0.255 nan 8.380 nan 0.000 0.456 393 N N 0.795 119.531 118.700 0.060 0.000 2.771 393 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 393 N C -0.928 174.647 175.510 0.107 0.000 1.069 393 N CA 0.595 53.699 53.050 0.089 0.000 0.688 393 N CB -1.341 37.188 38.487 0.070 0.000 0.928 393 N HN 0.360 nan 8.380 nan 0.000 0.551 394 I N 0.393 121.039 120.570 0.127 0.000 2.392 394 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 394 I C 0.922 177.183 176.117 0.241 0.000 0.985 394 I CA -0.813 60.563 61.300 0.127 0.000 1.221 394 I CB 1.678 39.711 38.000 0.056 0.000 1.366 394 I HN 0.169 nan 8.210 nan 0.000 0.467 395 A N 7.929 130.881 122.820 0.219 0.000 2.362 395 A HA 0.504 4.824 4.320 -0.000 0.000 0.276 395 A C -0.637 177.102 177.584 0.258 0.000 1.153 395 A CA -0.401 51.763 52.037 0.210 0.000 0.813 395 A CB 0.198 19.365 19.000 0.279 0.000 1.081 395 A HN 0.805 nan 8.150 nan 0.000 0.507 396 W N 1.067 122.419 121.300 0.086 0.000 3.021 396 W HA 0.761 5.421 4.660 -0.000 0.000 0.337 396 W C -0.794 175.771 176.519 0.076 0.000 1.171 396 W CA -0.823 56.558 57.345 0.060 0.000 1.060 396 W CB 0.667 30.141 29.460 0.023 0.000 1.472 396 W HN 0.672 nan 8.180 nan 0.000 0.594 397 Q N 0.422 120.429 119.800 0.346 0.000 2.687 397 Q HA 0.569 4.909 4.340 -0.000 0.000 0.305 397 Q C -0.846 175.326 176.000 0.286 0.000 1.006 397 Q CA -1.032 54.873 55.803 0.169 0.000 0.763 397 Q CB 2.889 31.691 28.738 0.107 0.000 1.506 397 Q HN 0.391 nan 8.270 nan 0.000 0.459 398 V N -2.467 117.542 119.914 0.158 0.000 2.815 398 V HA 1.033 5.153 4.120 -0.000 0.000 0.314 398 V C -0.981 175.150 176.094 0.061 0.000 1.064 398 V CA -0.794 61.593 62.300 0.144 0.000 0.952 398 V CB 1.435 33.339 31.823 0.135 0.000 1.020 398 V HN 0.858 nan 8.190 nan 0.000 0.439 399 A N 1.845 124.683 122.820 0.029 0.000 2.491 399 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 399 A C -0.378 177.173 177.584 -0.054 0.000 1.047 399 A CA -0.443 51.585 52.037 -0.015 0.000 0.735 399 A CB 1.571 20.557 19.000 -0.024 0.000 1.281 399 A HN 0.936 nan 8.150 nan 0.000 0.398 400 T N 2.373 116.898 114.554 -0.048 0.000 2.859 400 T HA 0.680 5.030 4.350 -0.000 0.000 0.281 400 T C -0.554 174.102 174.700 -0.074 0.000 1.005 400 T CA -0.212 61.854 62.100 -0.058 0.000 1.025 400 T CB 0.831 69.689 68.868 -0.018 0.000 0.977 400 T HN 0.445 nan 8.240 nan 0.000 0.458 401 L N 1.207 122.372 121.223 -0.097 0.000 2.381 401 L HA 0.677 5.017 4.340 -0.000 0.000 0.268 401 L C 1.238 178.131 176.870 0.038 0.000 0.997 401 L CA -0.586 54.219 54.840 -0.059 0.000 0.818 401 L CB 1.547 43.507 42.059 -0.165 0.000 1.310 401 L HN 0.790 nan 8.230 nan 0.000 0.416 402 G N 0.863 109.696 108.800 0.055 0.000 2.610 402 G HA2 0.202 4.162 3.960 -0.000 0.000 0.215 402 G HA3 0.202 4.162 3.960 -0.000 0.000 0.215 402 G C 0.273 175.236 174.900 0.104 0.000 1.243 402 G CA 0.278 45.421 45.100 0.071 0.000 0.847 402 G HN 0.474 nan 8.290 nan 0.000 0.560 410 G N 0.554 109.278 108.800 -0.127 0.000 2.394 410 G HA2 0.096 4.056 3.960 -0.000 0.000 0.215 410 G HA3 0.096 4.056 3.960 -0.000 0.000 0.215 410 G C 1.716 176.508 174.900 -0.181 0.000 1.165 410 G CA 2.423 47.264 45.100 -0.432 0.000 0.784 410 G HN 0.475 nan 8.290 nan 0.000 0.535 411 T N 1.130 115.630 114.554 -0.090 0.000 2.684 411 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 411 T C 2.540 177.300 174.700 0.101 0.000 1.036 411 T CA 1.431 63.516 62.100 -0.025 0.000 1.148 411 T CB -0.286 68.549 68.868 -0.055 0.000 0.863 411 T HN 0.058 nan 8.240 nan 0.000 0.436 412 V N 1.581 121.580 119.914 0.140 0.000 2.358 412 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 412 V C 2.873 179.103 176.094 0.228 0.000 1.047 412 V CA 1.478 63.977 62.300 0.333 0.000 1.035 412 V CB -1.269 30.710 31.823 0.259 0.000 0.658 412 V HN 0.524 nan 8.190 nan 0.000 0.452 413 A N -0.104 122.773 122.820 0.094 0.000 1.865 413 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 413 A C 1.679 179.260 177.584 -0.005 0.000 1.191 413 A CA 1.484 53.541 52.037 0.033 0.000 0.623 413 A CB -0.348 18.660 19.000 0.012 0.000 0.826 413 A HN 0.558 nan 8.150 nan 0.000 0.444 414 K N -2.894 117.510 120.400 0.007 0.000 2.400 414 K HA 0.290 4.610 4.320 -0.000 0.000 0.253 414 K C 0.826 177.488 176.600 0.103 0.000 1.076 414 K CA 0.288 56.582 56.287 0.011 0.000 0.887 414 K CB -0.006 32.499 32.500 0.008 0.000 1.168 414 K HN 0.584 nan 8.250 nan 0.000 0.505 415 F N -1.288 118.612 119.950 -0.083 0.000 2.575 415 F HA -0.454 4.073 4.527 -0.000 0.000 0.673 415 F C 0.831 176.612 175.800 -0.032 0.000 0.487 415 F CA 2.267 60.221 58.000 -0.077 0.000 0.705 415 F CB -1.366 37.624 39.000 -0.017 0.000 1.604 415 F HN 0.378 nan 8.300 nan 0.000 0.262 416 L N 0.608 121.326 121.223 -0.842 0.000 2.005 416 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 416 L C 2.947 179.579 176.870 -0.398 0.000 1.072 416 L CA 1.820 56.172 54.840 -0.812 0.000 0.744 416 L CB -1.050 40.650 42.059 -0.597 0.000 0.895 416 L HN 0.583 nan 8.230 nan 0.000 0.433 417 A N 0.001 122.661 122.820 -0.266 0.000 2.070 417 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 417 A C 2.295 179.744 177.584 -0.224 0.000 1.159 417 A CA 1.459 53.376 52.037 -0.200 0.000 0.656 417 A CB -1.109 17.821 19.000 -0.116 0.000 0.800 417 A HN 0.489 nan 8.150 nan 0.000 0.453 418 G N -2.050 106.611 108.800 -0.232 0.000 2.470 418 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 418 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 418 G C 1.313 175.972 174.900 -0.402 0.000 1.121 418 G CA 0.993 45.932 45.100 -0.269 0.000 0.766 418 G HN 0.630 nan 8.290 nan 0.000 0.553 419 Y N -0.402 119.654 120.300 -0.406 0.000 2.517 419 Y HA 0.293 4.843 4.550 -0.000 0.000 0.281 419 Y C 2.270 177.598 175.900 -0.954 0.000 1.125 419 Y CA 0.543 58.321 58.100 -0.538 0.000 1.283 419 Y CB 0.778 38.957 38.460 -0.468 0.000 1.042 419 Y HN 0.306 nan 8.280 nan 0.000 0.547 420 G N 0.042 108.397 108.800 -0.741 0.000 2.296 420 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.188 420 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.188 420 G C 0.075 174.649 174.900 -0.544 0.000 1.000 420 G CA -0.306 44.115 45.100 -1.132 0.000 0.672 420 G HN 0.132 nan 8.290 nan 0.000 0.483 421 I N 2.556 122.888 120.570 -0.396 0.000 2.587 421 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 421 I C 1.124 177.145 176.117 -0.160 0.000 1.134 421 I CA -0.104 61.044 61.300 -0.253 0.000 1.410 421 I CB 0.428 38.208 38.000 -0.367 0.000 1.392 421 I HN 0.033 nan 8.210 nan 0.000 0.545 422 R N 4.365 124.824 120.500 -0.069 0.000 2.343 422 R HA 0.163 4.503 4.340 -0.000 0.000 0.326 422 R C 0.148 176.440 176.300 -0.013 0.000 1.055 422 R CA 0.019 56.102 56.100 -0.029 0.000 0.961 422 R CB 0.539 30.839 30.300 -0.000 0.000 0.978 422 R HN 0.603 nan 8.270 nan 0.000 0.443 423 T N 2.498 117.036 114.554 -0.026 0.000 2.952 423 T HA 0.637 4.987 4.350 -0.000 0.000 0.286 423 T C -0.874 173.833 174.700 0.011 0.000 1.024 423 T CA -0.731 61.360 62.100 -0.015 0.000 1.029 423 T CB 1.008 69.847 68.868 -0.049 0.000 1.094 423 T HN 0.435 nan 8.240 nan 0.000 0.515 424 I N 1.937 122.511 120.570 0.006 0.000 2.752 424 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 424 I C -1.072 175.057 176.117 0.019 0.000 1.219 424 I CA -0.514 60.795 61.300 0.015 0.000 1.030 424 I CB 2.221 40.219 38.000 -0.004 0.000 1.259 424 I HN 0.623 nan 8.210 nan 0.000 0.423 428 P HA 0.422 nan 4.420 nan 0.000 0.286 428 P C -0.118 177.221 177.300 0.065 0.000 1.278 428 P CA 0.342 63.478 63.100 0.061 0.000 0.785 428 P CB 0.496 32.227 31.700 0.053 0.000 1.269 429 A N -0.542 122.318 122.820 0.067 0.000 2.355 429 A HA 0.613 4.933 4.320 -0.000 0.000 0.317 429 A C -1.052 176.561 177.584 0.049 0.000 1.094 429 A CA -0.482 51.589 52.037 0.056 0.000 0.764 429 A CB 0.841 19.879 19.000 0.063 0.000 1.230 429 A HN 0.220 nan 8.150 nan 0.000 0.448 430 V N 2.963 122.895 119.914 0.030 0.000 2.815 430 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 430 V C -0.151 175.950 176.094 0.012 0.000 1.064 430 V CA -0.455 61.857 62.300 0.021 0.000 0.952 430 V CB 1.773 33.597 31.823 0.002 0.000 1.020 430 V HN 0.805 nan 8.190 nan 0.000 0.439 431 I N 1.439 122.019 120.570 0.017 0.000 2.693 431 I HA 0.560 4.730 4.170 -0.000 0.000 0.303 431 I C 0.488 176.613 176.117 0.014 0.000 1.025 431 I CA -0.237 61.072 61.300 0.016 0.000 1.086 431 I CB 2.102 40.114 38.000 0.021 0.000 1.268 431 I HN 0.867 nan 8.210 nan 0.000 0.440 435 S N -0.205 115.635 115.700 0.235 0.000 2.648 435 S HA 0.816 5.286 4.470 -0.000 0.000 0.305 435 S C -2.780 171.898 174.600 0.130 0.000 1.094 435 S CA -1.509 56.785 58.200 0.156 0.000 0.983 435 S CB 3.312 66.546 63.200 0.057 0.000 1.101 435 S HN -0.178 nan 8.310 nan 0.000 0.514 439 I N 2.620 123.206 120.570 0.027 0.000 2.331 439 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 439 I C 0.623 176.767 176.117 0.045 0.000 0.998 439 I CA -0.274 61.045 61.300 0.031 0.000 1.267 439 I CB 0.387 38.398 38.000 0.018 0.000 1.386 439 I HN 0.621 nan 8.210 nan 0.000 0.476 440 T N 1.485 116.076 114.554 0.062 0.000 2.901 440 T HA 0.519 4.869 4.350 -0.000 0.000 0.293 440 T C -0.253 174.492 174.700 0.075 0.000 1.084 440 T CA -0.813 61.331 62.100 0.074 0.000 1.008 440 T CB 2.054 70.979 68.868 0.094 0.000 1.170 440 T HN 0.457 nan 8.240 nan 0.000 0.509 441 S N -0.542 115.210 115.700 0.085 0.000 2.541 441 S HA 0.341 4.811 4.470 -0.000 0.000 0.283 441 S C 1.036 175.710 174.600 0.123 0.000 1.196 441 S CA -0.789 57.467 58.200 0.094 0.000 1.062 441 S CB 0.782 64.059 63.200 0.128 0.000 1.009 441 S HN 0.744 nan 8.310 nan 0.000 0.502 442 K N 2.592 123.065 120.400 0.123 0.000 2.097 442 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 442 K C 1.530 178.276 176.600 0.244 0.000 1.050 442 K CA 1.161 57.550 56.287 0.171 0.000 0.938 442 K CB -0.260 32.327 32.500 0.144 0.000 0.718 442 K HN 0.734 nan 8.250 nan 0.000 0.442 443 F N 2.940 122.983 119.950 0.156 0.000 2.134 443 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 443 F C 1.596 177.503 175.800 0.179 0.000 1.097 443 F CA 1.582 59.725 58.000 0.238 0.000 1.264 443 F CB -0.047 39.094 39.000 0.235 0.000 1.001 443 F HN 0.004 nan 8.300 nan 0.000 0.479 444 D N 0.633 121.115 120.400 0.137 0.000 2.144 444 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 444 D C 2.577 178.853 176.300 -0.039 0.000 0.978 444 D CA 0.945 54.958 54.000 0.023 0.000 0.833 444 D CB -0.631 40.236 40.800 0.111 0.000 0.961 444 D HN 0.288 nan 8.370 nan 0.000 0.470 445 L N 0.253 121.502 121.223 0.043 0.000 1.971 445 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 445 L C 2.358 179.328 176.870 0.167 0.000 1.072 445 L CA 1.801 56.693 54.840 0.086 0.000 0.758 445 L CB -0.762 41.364 42.059 0.112 0.000 0.889 445 L HN 0.064 nan 8.230 nan 0.000 0.433 446 Y N 1.053 121.346 120.300 -0.012 0.000 2.242 446 Y HA -0.269 4.281 4.550 -0.000 0.000 0.291 446 Y C 2.537 178.287 175.900 -0.250 0.000 1.137 446 Y CA 2.035 60.016 58.100 -0.199 0.000 1.181 446 Y CB -0.476 37.858 38.460 -0.211 0.000 0.989 446 Y HN 0.435 nan 8.280 nan 0.000 0.527 447 N N 0.010 118.501 118.700 -0.348 0.000 2.104 447 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 447 N C 1.937 177.217 175.510 -0.384 0.000 1.024 447 N CA 1.791 54.578 53.050 -0.439 0.000 0.853 447 N CB -0.469 37.721 38.487 -0.496 0.000 1.008 447 N HN 0.385 nan 8.380 nan 0.000 0.424 448 A N -0.440 122.170 122.820 -0.350 0.000 1.877 448 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 448 A C 2.166 179.292 177.584 -0.764 0.000 1.186 448 A CA 1.563 53.239 52.037 -0.600 0.000 0.620 448 A CB -1.384 17.373 19.000 -0.405 0.000 0.822 448 A HN 0.649 nan 8.150 nan 0.000 0.443 449 Y N 0.409 120.413 120.300 -0.493 0.000 2.256 449 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 449 Y C 1.771 177.427 175.900 -0.406 0.000 1.155 449 Y CA 1.780 59.668 58.100 -0.353 0.000 1.203 449 Y CB -0.223 37.958 38.460 -0.465 0.000 0.980 449 Y HN 0.217 nan 8.280 nan 0.000 0.530 450 L N -0.628 120.228 121.223 -0.611 0.000 2.131 450 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 450 L C 2.772 179.416 176.870 -0.376 0.000 1.087 450 L CA 0.772 55.274 54.840 -0.563 0.000 0.767 450 L CB -0.823 40.964 42.059 -0.454 0.000 0.917 450 L HN 0.308 nan 8.230 nan 0.000 0.441 451 A N -0.279 122.310 122.820 -0.384 0.000 1.858 451 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 451 A C 1.167 178.666 177.584 -0.143 0.000 1.190 451 A CA 0.857 52.727 52.037 -0.277 0.000 0.617 451 A CB -0.793 17.980 19.000 -0.378 0.000 0.827 451 A HN 0.251 nan 8.150 nan 0.000 0.443 452 Y N -1.909 118.271 120.300 -0.199 0.000 2.158 452 Y HA 0.190 4.740 4.550 -0.000 0.000 0.365 452 Y C 1.618 177.396 175.900 -0.203 0.000 1.301 452 Y CA 0.057 58.021 58.100 -0.226 0.000 1.735 452 Y CB 0.244 38.567 38.460 -0.229 0.000 1.509 452 Y HN 0.502 nan 8.280 nan 0.000 0.657 453 K N -0.613 119.813 120.400 0.042 0.000 10.883 453 K HA -0.415 3.905 4.320 -0.000 0.000 0.526 453 K C 1.607 178.241 176.600 0.057 0.000 0.382 453 K CA 1.342 57.675 56.287 0.076 0.000 1.943 453 K CB -1.798 30.558 32.500 -0.240 0.000 0.766 453 K HN 0.810 nan 8.250 nan 0.000 1.214 454 A N 0.304 123.100 122.820 -0.041 0.000 1.971 454 A HA -0.208 4.112 4.320 -0.000 0.000 0.222 454 A C 1.876 179.501 177.584 0.068 0.000 1.182 454 A CA 2.351 54.377 52.037 -0.018 0.000 0.649 454 A CB -0.779 18.184 19.000 -0.061 0.000 0.818 454 A HN 0.562 nan 8.150 nan 0.000 0.458 455 F N -1.089 118.831 119.950 -0.050 0.000 2.098 455 F HA -0.123 4.404 4.527 -0.000 0.000 0.294 455 F C 2.154 178.005 175.800 0.086 0.000 1.107 455 F CA 1.561 59.559 58.000 -0.002 0.000 1.234 455 F CB -0.603 38.358 39.000 -0.065 0.000 1.002 455 F HN 0.331 nan 8.300 nan 0.000 0.472 456 Y N 0.402 120.713 120.300 0.019 0.000 2.256 456 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 456 Y C 1.644 177.467 175.900 -0.129 0.000 1.155 456 Y CA 0.913 58.947 58.100 -0.110 0.000 1.203 456 Y CB -0.185 38.288 38.460 0.023 0.000 0.980 456 Y HN -0.042 nan 8.280 nan 0.000 0.530 457 R N 1.644 122.196 120.500 0.087 0.000 2.721 457 R HA 0.045 4.385 4.340 -0.000 0.000 0.296 457 R C 0.290 176.590 176.300 0.001 0.000 1.174 457 R CA -0.151 55.966 56.100 0.028 0.000 1.129 457 R CB -0.378 29.937 30.300 0.025 0.000 1.316 457 R HN 0.494 nan 8.270 nan 0.000 0.571 458 E N 0.000 120.190 120.200 -0.016 0.000 2.725 458 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 458 E CA 0.000 56.416 56.400 0.027 0.000 0.976 458 E CB 0.000 29.750 29.700 0.084 0.000 0.812 458 E HN 0.000 nan 8.360 nan 0.000 0.440