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 1mu5_1_A DATA FIRST_RESID 10 DATA SEQUENCE LSPAEFFKRN PELAGFPNPA RALYQTVREL IENSLDATDV HGILPNIKIT DATA SEQUENCE IDLIDDARQI YKVNVVDNGI GIPPQEVPNA FGRVLYSXKY VNRQTRGMYG DATA SEQUENCE LGVKAAVLYS QMHQDKPIEI ETSPVNSKRI YTFKLKIDIN KNEPIIVERG DATA SEQUENCE SVENTRGFHG TSVAISIPGD WPKAKSRIYE YIKRTYIITP YAEFIFKDPE DATA SEQUENCE GNVTYYPRLT NKIPKPPQEV KPHPYGVDRE EIKILINNLK RDYTIKEFLV DATA SEQUENCE NEFQSIGDTT ADKILELAGL KPNKKVKNLT EEEITRLVET FKKYEDFRSP DATA SEQUENCE SADSLSVIGE DLIELGLKKI FNPDFAASIT RKPKAYQGHP FIVEAGVAFG DATA SEQUENCE GSIPVGEEPI VLRYANKIPL IYDEKSDVIW KVVEELDWKR YGIESDQYQM DATA SEQUENCE VVMVHLCSTK IPYKSAGKES IAEVEDIEKE IKNALMEVAR KLKQYLSEKR DATA SEQUENCE KEQEAKKKLL A 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.944 176.870 0.123 0.000 1.165 10 L CA 0.000 54.920 54.840 0.134 0.000 0.813 10 L CB 0.000 42.190 42.059 0.219 0.000 0.961 11 S N 0.488 116.254 115.700 0.111 0.000 2.617 11 S HA 0.448 4.917 4.470 -0.002 0.000 0.269 11 S C -2.091 172.585 174.600 0.128 0.000 1.292 11 S CA -1.094 57.159 58.200 0.089 0.000 1.010 11 S CB 1.454 64.694 63.200 0.067 0.000 0.944 11 S HN 0.443 nan 8.310 nan 0.000 0.536 12 P HA -0.152 nan 4.420 nan 0.000 0.217 12 P C 1.537 178.942 177.300 0.175 0.000 1.151 12 P CA 2.166 65.332 63.100 0.110 0.000 0.849 12 P CB -0.240 31.487 31.700 0.045 0.000 0.787 13 A N -0.651 122.237 122.820 0.114 0.000 1.873 13 A HA -0.205 4.114 4.320 -0.002 0.000 0.215 13 A C 2.307 180.006 177.584 0.190 0.000 1.186 13 A CA 1.785 53.889 52.037 0.111 0.000 0.616 13 A CB -1.207 17.815 19.000 0.037 0.000 0.823 13 A HN 0.090 nan 8.150 nan 0.000 0.442 14 E N -1.004 119.290 120.200 0.157 0.000 2.106 14 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 14 E C 1.604 178.301 176.600 0.161 0.000 0.984 14 E CA 0.978 57.458 56.400 0.134 0.000 0.806 14 E CB -0.387 29.370 29.700 0.095 0.000 0.750 14 E HN 0.591 nan 8.360 nan 0.000 0.458 15 F N -0.446 119.553 119.950 0.081 0.000 2.134 15 F HA -0.185 4.341 4.527 -0.002 0.000 0.299 15 F C 1.922 177.771 175.800 0.081 0.000 1.097 15 F CA 1.415 59.457 58.000 0.070 0.000 1.264 15 F CB -0.260 38.784 39.000 0.073 0.000 1.001 15 F HN 0.147 nan 8.300 nan 0.000 0.479 16 F N 1.397 121.485 119.950 0.230 0.000 2.095 16 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 16 F C 2.240 178.050 175.800 0.017 0.000 1.104 16 F CA 2.061 60.130 58.000 0.114 0.000 1.232 16 F CB -0.574 38.452 39.000 0.044 0.000 0.987 16 F HN -0.179 nan 8.300 nan 0.000 0.475 17 K N -0.089 120.378 120.400 0.111 0.000 2.103 17 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 17 K C 2.171 178.684 176.600 -0.146 0.000 1.048 17 K CA 1.764 58.040 56.287 -0.019 0.000 0.930 17 K CB -0.231 32.309 32.500 0.067 0.000 0.716 17 K HN 0.306 nan 8.250 nan 0.000 0.444 18 R N 0.239 120.641 120.500 -0.164 0.000 2.200 18 R HA 0.065 4.404 4.340 -0.002 0.000 0.208 18 R C 0.303 176.437 176.300 -0.277 0.000 1.033 18 R CA 0.594 56.568 56.100 -0.210 0.000 1.000 18 R CB 0.229 30.385 30.300 -0.239 0.000 0.906 18 R HN 0.171 nan 8.270 nan 0.000 0.462 19 N N 0.249 118.741 118.700 -0.346 0.000 2.679 19 N HA 0.132 4.870 4.740 -0.002 0.000 0.302 19 N C -2.419 172.931 175.510 -0.266 0.000 1.941 19 N CA -0.950 51.919 53.050 -0.301 0.000 0.875 19 N CB 1.581 39.819 38.487 -0.414 0.000 1.278 19 N HN -0.031 nan 8.380 nan 0.000 0.490 20 P HA -0.158 nan 4.420 nan 0.000 0.218 20 P C 1.523 178.706 177.300 -0.195 0.000 1.149 20 P CA 1.236 64.036 63.100 -0.500 0.000 0.817 20 P CB 0.282 31.773 31.700 -0.348 0.000 0.785 21 E N -0.228 119.900 120.200 -0.121 0.000 2.333 21 E HA -0.133 4.216 4.350 -0.002 0.000 0.198 21 E C 1.252 177.831 176.600 -0.035 0.000 1.007 21 E CA 1.013 57.370 56.400 -0.072 0.000 0.845 21 E CB -0.895 28.767 29.700 -0.064 0.000 0.766 21 E HN 0.203 nan 8.360 nan 0.000 0.507 22 L N 0.262 121.484 121.223 -0.002 0.000 2.567 22 L HA 0.262 4.601 4.340 -0.002 0.000 0.225 22 L C 1.779 178.728 176.870 0.132 0.000 1.119 22 L CA 0.783 55.677 54.840 0.091 0.000 0.871 22 L CB 0.086 42.249 42.059 0.173 0.000 1.036 22 L HN 0.206 nan 8.230 nan 0.000 0.459 23 A N -1.673 121.165 122.820 0.031 0.000 2.564 23 A HA 0.587 4.906 4.320 -0.002 0.000 0.279 23 A C 1.479 178.748 177.584 -0.525 0.000 1.232 23 A CA 0.425 52.399 52.037 -0.105 0.000 0.950 23 A CB -0.166 18.974 19.000 0.234 0.000 1.138 23 A HN 0.387 nan 8.150 nan 0.000 0.526 24 G N -1.444 107.168 108.800 -0.313 0.000 2.175 24 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.244 24 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.244 24 G C -0.006 174.605 174.900 -0.482 0.000 0.982 24 G CA 0.268 45.130 45.100 -0.397 0.000 0.641 24 G HN 0.524 nan 8.290 nan 0.000 0.527 25 F N 0.883 120.681 119.950 -0.253 0.000 2.627 25 F HA 0.361 4.887 4.527 -0.002 0.000 0.329 25 F C -1.048 174.624 175.800 -0.212 0.000 1.378 25 F CA -1.538 56.294 58.000 -0.281 0.000 1.134 25 F CB 1.513 40.333 39.000 -0.300 0.000 1.229 25 F HN -0.030 nan 8.300 nan 0.000 0.537 26 P HA -0.044 nan 4.420 nan 0.000 0.224 26 P C -0.537 176.743 177.300 -0.034 0.000 1.157 26 P CA 1.096 64.155 63.100 -0.068 0.000 0.799 26 P CB 0.442 32.076 31.700 -0.111 0.000 0.809 27 N N -3.097 115.576 118.700 -0.044 0.000 2.927 27 N HA 0.177 4.916 4.740 -0.002 0.000 0.248 27 N C -2.909 172.612 175.510 0.018 0.000 1.443 27 N CA -1.657 51.392 53.050 -0.001 0.000 0.870 27 N CB 0.859 39.325 38.487 -0.035 0.000 1.444 27 N HN -0.379 nan 8.380 nan 0.000 0.519 28 P HA -0.091 nan 4.420 nan 0.000 0.216 28 P C 1.349 178.673 177.300 0.040 0.000 1.150 28 P CA 2.197 65.376 63.100 0.132 0.000 0.837 28 P CB -0.007 31.785 31.700 0.154 0.000 0.786 29 A N -0.171 122.646 122.820 -0.005 0.000 1.883 29 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 29 A C 2.317 179.858 177.584 -0.071 0.000 1.186 29 A CA 1.509 53.523 52.037 -0.038 0.000 0.624 29 A CB -0.941 18.026 19.000 -0.056 0.000 0.822 29 A HN -0.018 nan 8.150 nan 0.000 0.444 30 R N -0.570 119.845 120.500 -0.142 0.000 2.090 30 R HA 0.013 4.352 4.340 -0.002 0.000 0.228 30 R C 2.435 178.564 176.300 -0.284 0.000 1.110 30 R CA 1.259 57.235 56.100 -0.206 0.000 0.973 30 R CB -1.098 29.009 30.300 -0.323 0.000 0.869 30 R HN 0.531 nan 8.270 nan 0.000 0.440 31 A N 1.208 123.825 122.820 -0.339 0.000 1.908 31 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 31 A C 2.166 179.610 177.584 -0.234 0.000 1.181 31 A CA 1.301 53.051 52.037 -0.478 0.000 0.627 31 A CB -0.536 18.229 19.000 -0.391 0.000 0.818 31 A HN 0.236 nan 8.150 nan 0.000 0.445 32 L N -1.505 119.674 121.223 -0.073 0.000 2.027 32 L HA -0.118 4.221 4.340 -0.002 0.000 0.206 32 L C 2.380 179.232 176.870 -0.031 0.000 1.074 32 L CA 2.494 57.328 54.840 -0.010 0.000 0.745 32 L CB -0.933 41.113 42.059 -0.021 0.000 0.898 32 L HN 0.559 nan 8.230 nan 0.000 0.433 33 Y N -0.198 120.003 120.300 -0.165 0.000 2.181 33 Y HA -0.302 4.247 4.550 -0.002 0.000 0.288 33 Y C 2.621 178.351 175.900 -0.284 0.000 1.146 33 Y CA 2.165 60.155 58.100 -0.184 0.000 1.164 33 Y CB -0.320 38.065 38.460 -0.125 0.000 0.982 33 Y HN 0.376 nan 8.280 nan 0.000 0.515 34 Q N 0.167 119.678 119.800 -0.483 0.000 2.123 34 Q HA -0.095 4.244 4.340 -0.002 0.000 0.199 34 Q C 2.164 177.921 176.000 -0.405 0.000 0.966 34 Q CA 2.425 57.838 55.803 -0.651 0.000 0.845 34 Q CB -0.588 27.594 28.738 -0.926 0.000 0.907 34 Q HN 0.512 nan 8.270 nan 0.000 0.439 35 T N -0.408 114.006 114.554 -0.233 0.000 2.746 35 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 35 T C 1.760 176.406 174.700 -0.090 0.000 1.039 35 T CA 1.386 63.472 62.100 -0.023 0.000 1.142 35 T CB -0.363 68.556 68.868 0.086 0.000 0.866 35 T HN 0.084 nan 8.240 nan 0.000 0.444 36 V N 2.685 122.495 119.914 -0.174 0.000 2.287 36 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 36 V C 2.635 178.548 176.094 -0.301 0.000 1.053 36 V CA 2.053 64.233 62.300 -0.199 0.000 1.027 36 V CB -0.656 31.030 31.823 -0.228 0.000 0.646 36 V HN 0.557 nan 8.190 nan 0.000 0.447 37 R N 0.125 120.284 120.500 -0.569 0.000 2.075 37 R HA -0.127 4.212 4.340 -0.002 0.000 0.232 37 R C 2.042 178.211 176.300 -0.219 0.000 1.126 37 R CA 1.431 57.150 56.100 -0.635 0.000 0.963 37 R CB -0.611 28.987 30.300 -1.170 0.000 0.858 37 R HN 0.392 nan 8.270 nan 0.000 0.435 38 E N 1.523 121.635 120.200 -0.146 0.000 2.085 38 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 38 E C 2.207 178.825 176.600 0.030 0.000 0.994 38 E CA 1.112 57.505 56.400 -0.012 0.000 0.801 38 E CB -0.205 29.522 29.700 0.045 0.000 0.743 38 E HN 0.413 nan 8.360 nan 0.000 0.453 39 L N 0.264 121.504 121.223 0.028 0.000 2.056 39 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 39 L C 2.589 179.511 176.870 0.087 0.000 1.078 39 L CA 0.790 55.676 54.840 0.076 0.000 0.749 39 L CB -0.373 41.734 42.059 0.081 0.000 0.901 39 L HN 0.065 nan 8.230 nan 0.000 0.433 40 I N -0.150 120.460 120.570 0.068 0.000 2.226 40 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 40 I C 2.428 178.632 176.117 0.144 0.000 1.100 40 I CA 1.329 62.703 61.300 0.123 0.000 1.374 40 I CB -0.250 37.830 38.000 0.134 0.000 1.057 40 I HN 0.291 nan 8.210 nan 0.000 0.413 41 E N 0.735 121.010 120.200 0.125 0.000 2.077 41 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 41 E C 1.885 178.548 176.600 0.106 0.000 0.989 41 E CA 1.260 57.735 56.400 0.124 0.000 0.800 41 E CB -0.116 29.651 29.700 0.113 0.000 0.746 41 E HN 0.416 nan 8.360 nan 0.000 0.452 42 N N 0.122 118.878 118.700 0.092 0.000 2.166 42 N HA -0.079 4.660 4.740 -0.002 0.000 0.186 42 N C 1.787 177.361 175.510 0.108 0.000 1.019 42 N CA 0.959 54.060 53.050 0.085 0.000 0.856 42 N CB -0.220 38.310 38.487 0.073 0.000 0.993 42 N HN -0.040 nan 8.380 nan 0.000 0.426 43 S N 0.605 116.380 115.700 0.124 0.000 2.383 43 S HA 0.053 4.522 4.470 -0.002 0.000 0.227 43 S C 2.009 176.689 174.600 0.133 0.000 1.026 43 S CA 0.533 58.812 58.200 0.133 0.000 0.981 43 S CB -0.110 63.175 63.200 0.143 0.000 0.818 43 S HN 0.252 nan 8.310 nan 0.000 0.472 44 L N 1.130 122.437 121.223 0.140 0.000 2.056 44 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 44 L C 1.950 178.893 176.870 0.123 0.000 1.078 44 L CA 1.042 55.964 54.840 0.137 0.000 0.749 44 L CB -0.520 41.627 42.059 0.146 0.000 0.901 44 L HN 0.161 nan 8.230 nan 0.000 0.433 45 D N 0.080 120.546 120.400 0.110 0.000 2.264 45 D HA -0.083 4.556 4.640 -0.002 0.000 0.208 45 D C 1.977 178.360 176.300 0.138 0.000 0.966 45 D CA 1.119 55.173 54.000 0.090 0.000 0.864 45 D CB 0.174 41.020 40.800 0.077 0.000 0.933 45 D HN 0.280 nan 8.370 nan 0.000 0.499 46 A N -0.149 122.768 122.820 0.163 0.000 2.218 46 A HA 0.059 4.378 4.320 -0.002 0.000 0.209 46 A C 1.932 179.665 177.584 0.248 0.000 1.168 46 A CA 1.342 53.507 52.037 0.213 0.000 0.804 46 A CB -0.103 18.978 19.000 0.135 0.000 0.834 46 A HN 0.317 nan 8.150 nan 0.000 0.482 47 T N -2.042 112.627 114.554 0.192 0.000 3.397 47 T HA 0.001 4.350 4.350 -0.002 0.000 0.233 47 T C 1.527 176.307 174.700 0.133 0.000 0.969 47 T CA 0.754 62.953 62.100 0.165 0.000 1.316 47 T CB -0.691 68.254 68.868 0.128 0.000 1.175 47 T HN 0.332 nan 8.240 nan 0.000 0.381 48 D N 1.892 122.360 120.400 0.113 0.000 2.218 48 D HA -0.066 4.573 4.640 -0.002 0.000 0.204 48 D C 1.967 178.242 176.300 -0.041 0.000 0.976 48 D CA 0.680 54.719 54.000 0.064 0.000 0.853 48 D CB -0.949 39.964 40.800 0.188 0.000 0.939 48 D HN 0.363 nan 8.370 nan 0.000 0.481 49 V N 0.454 120.309 119.914 -0.098 0.000 2.913 49 V HA -0.142 3.977 4.120 -0.002 0.000 0.260 49 V C 1.321 177.144 176.094 -0.452 0.000 1.098 49 V CA 1.310 63.440 62.300 -0.284 0.000 1.121 49 V CB -0.753 30.843 31.823 -0.377 0.000 0.714 49 V HN 0.433 nan 8.190 nan 0.000 0.487 50 H N -0.707 118.360 119.070 -0.005 0.000 2.528 50 H HA 0.361 4.916 4.556 -0.002 0.000 0.282 50 H C 1.746 177.056 175.328 -0.030 0.000 1.097 50 H CA 0.682 56.718 56.048 -0.020 0.000 1.121 50 H CB 0.588 30.335 29.762 -0.025 0.000 1.590 50 H HN 0.427 nan 8.280 nan 0.000 0.553 51 G N 1.614 110.422 108.800 0.014 0.000 2.136 51 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.242 51 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.242 51 G C 0.101 175.007 174.900 0.009 0.000 0.989 51 G CA 0.016 45.109 45.100 -0.013 0.000 0.682 51 G HN 0.345 nan 8.290 nan 0.000 0.522 52 I N 0.931 121.530 120.570 0.048 0.000 2.354 52 I HA 0.377 4.546 4.170 -0.002 0.000 0.292 52 I C 0.922 177.088 176.117 0.082 0.000 0.989 52 I CA -1.040 60.306 61.300 0.076 0.000 1.188 52 I CB 1.445 39.520 38.000 0.125 0.000 1.342 52 I HN -0.069 nan 8.210 nan 0.000 0.457 53 L N 8.430 129.700 121.223 0.078 0.000 2.500 53 L HA 0.167 4.506 4.340 -0.002 0.000 0.272 53 L C -2.159 174.762 176.870 0.086 0.000 1.149 53 L CA -1.504 53.402 54.840 0.111 0.000 0.897 53 L CB -0.265 41.847 42.059 0.088 0.000 1.178 53 L HN 0.249 nan 8.230 nan 0.000 0.473 54 P HA 0.059 nan 4.420 nan 0.000 0.271 54 P C -0.999 176.238 177.300 -0.105 0.000 1.233 54 P CA -0.017 63.077 63.100 -0.009 0.000 0.764 54 P CB 0.446 32.114 31.700 -0.052 0.000 0.825 55 N N 3.968 122.635 118.700 -0.055 0.000 2.518 55 N HA 0.374 5.112 4.740 -0.002 0.000 0.254 55 N C -0.591 174.907 175.510 -0.019 0.000 0.979 55 N CA -0.192 52.826 53.050 -0.054 0.000 0.930 55 N CB 0.847 39.339 38.487 0.008 0.000 1.152 55 N HN 0.309 nan 8.380 nan 0.000 0.505 56 I N 2.011 122.551 120.570 -0.050 0.000 2.433 56 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 56 I C -0.159 176.072 176.117 0.190 0.000 1.001 56 I CA -0.794 60.560 61.300 0.090 0.000 1.119 56 I CB 1.550 39.648 38.000 0.163 0.000 1.289 56 I HN -0.043 nan 8.210 nan 0.000 0.438 57 K N 7.602 128.110 120.400 0.180 0.000 2.274 57 K HA 0.630 4.949 4.320 -0.002 0.000 0.262 57 K C -1.020 175.695 176.600 0.191 0.000 0.961 57 K CA -0.591 55.811 56.287 0.193 0.000 0.833 57 K CB 2.465 35.053 32.500 0.147 0.000 1.102 57 K HN 0.449 nan 8.250 nan 0.000 0.436 58 I N 1.998 122.708 120.570 0.234 0.000 2.418 58 I HA 0.185 4.354 4.170 -0.002 0.000 0.287 58 I C 0.005 176.296 176.117 0.289 0.000 1.008 58 I CA -0.445 60.993 61.300 0.231 0.000 1.104 58 I CB 2.013 40.122 38.000 0.181 0.000 1.264 58 I HN 0.578 nan 8.210 nan 0.000 0.438 59 T N 4.378 119.041 114.554 0.182 0.000 2.861 59 T HA 0.801 5.150 4.350 -0.002 0.000 0.287 59 T C -0.582 174.171 174.700 0.087 0.000 1.003 59 T CA -0.647 61.518 62.100 0.109 0.000 0.977 59 T CB 1.544 70.441 68.868 0.049 0.000 0.996 59 T HN 0.299 nan 8.240 nan 0.000 0.448 60 I N 2.425 123.003 120.570 0.014 0.000 2.436 60 I HA 0.454 4.623 4.170 -0.002 0.000 0.289 60 I C -0.938 175.144 176.117 -0.058 0.000 1.010 60 I CA -0.839 60.458 61.300 -0.005 0.000 1.098 60 I CB 1.858 39.820 38.000 -0.064 0.000 1.266 60 I HN 0.616 nan 8.210 nan 0.000 0.434 61 D N 6.353 126.771 120.400 0.030 0.000 2.498 61 D HA 0.340 4.979 4.640 -0.002 0.000 0.247 61 D C -0.572 175.743 176.300 0.025 0.000 1.070 61 D CA -0.403 53.596 54.000 -0.001 0.000 0.842 61 D CB 3.211 44.001 40.800 -0.017 0.000 1.361 61 D HN 0.354 nan 8.370 nan 0.000 0.484 62 L N 3.495 124.671 121.223 -0.077 0.000 2.385 62 L HA 0.212 4.551 4.340 -0.002 0.000 0.281 62 L C 1.343 178.081 176.870 -0.220 0.000 1.106 62 L CA -0.092 54.544 54.840 -0.342 0.000 0.856 62 L CB 0.223 42.114 42.059 -0.281 0.000 1.186 62 L HN 0.501 nan 8.230 nan 0.000 0.453 63 I N 0.327 120.766 120.570 -0.218 0.000 3.854 63 I HA 0.298 4.467 4.170 -0.002 0.000 0.312 63 I C -0.061 175.990 176.117 -0.110 0.000 1.273 63 I CA 0.120 61.351 61.300 -0.116 0.000 1.298 63 I CB 0.572 38.536 38.000 -0.060 0.000 1.071 63 I HN 0.426 nan 8.210 nan 0.000 0.428 64 D N 1.467 121.773 120.400 -0.156 0.000 2.375 64 D HA 0.073 4.712 4.640 -0.002 0.000 0.241 64 D C 0.140 176.362 176.300 -0.131 0.000 1.361 64 D CA -0.195 53.741 54.000 -0.108 0.000 0.995 64 D CB 1.304 42.064 40.800 -0.067 0.000 1.312 64 D HN 0.001 nan 8.370 nan 0.000 0.576 65 D N 2.769 123.109 120.400 -0.100 0.000 2.087 65 D HA -0.155 4.484 4.640 -0.002 0.000 0.192 65 D C 1.728 178.004 176.300 -0.040 0.000 0.993 65 D CA 1.560 55.514 54.000 -0.076 0.000 0.828 65 D CB 0.265 41.039 40.800 -0.043 0.000 0.968 65 D HN 0.499 nan 8.370 nan 0.000 0.448 66 A N 0.881 123.686 122.820 -0.025 0.000 1.902 66 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 66 A C 2.034 179.618 177.584 -0.000 0.000 1.181 66 A CA 1.807 53.840 52.037 -0.007 0.000 0.623 66 A CB -0.425 18.572 19.000 -0.006 0.000 0.818 66 A HN 0.458 nan 8.150 nan 0.000 0.443 67 R N -1.712 118.783 120.500 -0.009 0.000 2.393 67 R HA 0.198 4.537 4.340 -0.002 0.000 0.244 67 R C -0.407 175.904 176.300 0.017 0.000 0.920 67 R CA 0.039 56.144 56.100 0.007 0.000 1.076 67 R CB 0.126 30.430 30.300 0.006 0.000 1.119 67 R HN 0.285 nan 8.270 nan 0.000 0.524 68 Q N 1.136 120.927 119.800 -0.015 0.000 2.453 68 Q HA -0.140 4.199 4.340 -0.002 0.000 0.330 68 Q C -0.724 175.286 176.000 0.017 0.000 1.417 68 Q CA 0.823 56.620 55.803 -0.009 0.000 0.902 68 Q CB -1.134 27.698 28.738 0.156 0.000 1.154 68 Q HN 0.401 nan 8.270 nan 0.000 0.395 69 I N 0.893 121.396 120.570 -0.112 0.000 2.359 69 I HA 0.371 4.540 4.170 -0.002 0.000 0.294 69 I C 0.372 176.381 176.117 -0.180 0.000 0.987 69 I CA -0.554 60.739 61.300 -0.011 0.000 1.225 69 I CB 0.817 38.820 38.000 0.005 0.000 1.366 69 I HN 0.081 nan 8.210 nan 0.000 0.466 70 Y N 3.829 124.180 120.300 0.084 0.000 2.446 70 Y HA 0.419 4.968 4.550 -0.002 0.000 0.345 70 Y C 0.329 176.267 175.900 0.063 0.000 0.984 70 Y CA -0.816 57.323 58.100 0.064 0.000 1.058 70 Y CB 2.166 40.677 38.460 0.085 0.000 1.220 70 Y HN 0.402 nan 8.280 nan 0.000 0.455 71 K N 2.594 123.098 120.400 0.173 0.000 2.240 71 K HA 0.624 4.942 4.320 -0.002 0.000 0.271 71 K C -1.700 174.973 176.600 0.122 0.000 1.018 71 K CA -0.487 55.872 56.287 0.121 0.000 0.874 71 K CB 0.835 33.373 32.500 0.063 0.000 1.098 71 K HN 0.523 nan 8.250 nan 0.000 0.458 72 V N 4.949 124.934 119.914 0.118 0.000 2.370 72 V HA 0.268 4.387 4.120 -0.002 0.000 0.279 72 V C -0.219 175.926 176.094 0.085 0.000 1.029 72 V CA -0.839 61.522 62.300 0.102 0.000 0.870 72 V CB 1.171 33.054 31.823 0.100 0.000 0.984 72 V HN 0.844 nan 8.190 nan 0.000 0.451 73 N N 3.726 122.476 118.700 0.083 0.000 2.399 73 N HA 0.614 5.353 4.740 -0.002 0.000 0.280 73 N C -1.693 173.874 175.510 0.095 0.000 1.008 73 N CA -0.345 52.753 53.050 0.079 0.000 0.894 73 N CB 2.178 40.705 38.487 0.066 0.000 1.273 73 N HN 0.421 nan 8.380 nan 0.000 0.486 74 V N 3.341 123.314 119.914 0.098 0.000 2.540 74 V HA 0.485 4.604 4.120 -0.002 0.000 0.302 74 V C -0.319 175.848 176.094 0.121 0.000 1.035 74 V CA -0.652 61.717 62.300 0.115 0.000 0.873 74 V CB 1.765 33.655 31.823 0.113 0.000 0.992 74 V HN 0.382 nan 8.190 nan 0.000 0.428 75 V N 4.267 124.259 119.914 0.129 0.000 2.540 75 V HA 0.660 4.779 4.120 -0.002 0.000 0.302 75 V C -0.680 175.493 176.094 0.131 0.000 1.035 75 V CA -0.622 61.758 62.300 0.134 0.000 0.873 75 V CB 1.971 33.873 31.823 0.131 0.000 0.992 75 V HN 1.110 nan 8.190 nan 0.000 0.428 76 D N 1.835 122.309 120.400 0.123 0.000 2.566 76 D HA 0.422 5.061 4.640 -0.002 0.000 0.254 76 D C -0.214 176.116 176.300 0.049 0.000 1.090 76 D CA -0.858 53.198 54.000 0.093 0.000 1.034 76 D CB 1.068 41.930 40.800 0.102 0.000 1.434 76 D HN 0.405 nan 8.370 nan 0.000 0.509 77 N N -0.558 118.147 118.700 0.009 0.000 2.458 77 N HA 0.244 4.983 4.740 -0.002 0.000 0.274 77 N C 0.352 175.880 175.510 0.030 0.000 1.242 77 N CA -0.615 52.368 53.050 -0.111 0.000 0.904 77 N CB 0.564 38.973 38.487 -0.129 0.000 1.206 77 N HN 0.512 nan 8.380 nan 0.000 0.510 78 G N 0.839 109.693 108.800 0.090 0.000 2.516 78 G HA2 0.306 4.265 3.960 -0.002 0.000 0.276 78 G HA3 0.306 4.265 3.960 -0.002 0.000 0.276 78 G C 1.106 176.097 174.900 0.152 0.000 1.390 78 G CA -0.532 44.654 45.100 0.143 0.000 1.050 78 G HN 0.333 nan 8.290 nan 0.000 0.519 79 I N -1.923 118.655 120.570 0.014 0.000 3.176 79 I HA 0.344 4.513 4.170 -0.002 0.000 0.275 79 I C 1.160 177.246 176.117 -0.052 0.000 1.298 79 I CA 0.546 61.776 61.300 -0.116 0.000 1.445 79 I CB -0.920 36.897 38.000 -0.307 0.000 1.075 79 I HN 0.940 nan 8.210 nan 0.000 0.482 80 G N 1.953 110.765 108.800 0.019 0.000 2.741 80 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.222 80 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.222 80 G C -0.732 174.198 174.900 0.050 0.000 1.364 80 G CA -0.126 45.011 45.100 0.062 0.000 0.866 80 G HN 0.390 nan 8.290 nan 0.000 0.555 81 I N 0.750 121.374 120.570 0.090 0.000 2.534 81 I HA 0.341 4.510 4.170 -0.002 0.000 0.288 81 I C -2.419 173.726 176.117 0.048 0.000 1.077 81 I CA -2.076 59.258 61.300 0.057 0.000 1.051 81 I CB 2.702 40.755 38.000 0.088 0.000 1.234 81 I HN 0.238 nan 8.210 nan 0.000 0.425 82 P HA 0.015 nan 4.420 nan 0.000 0.261 82 P C -1.981 175.278 177.300 -0.068 0.000 1.173 82 P CA -0.659 62.416 63.100 -0.043 0.000 0.760 82 P CB 0.087 31.759 31.700 -0.045 0.000 0.783 83 P HA -0.245 nan 4.420 nan 0.000 0.216 83 P C 1.428 178.719 177.300 -0.015 0.000 1.154 83 P CA 1.656 64.684 63.100 -0.120 0.000 0.865 83 P CB -0.316 31.047 31.700 -0.561 0.000 0.789 84 Q N -0.103 119.662 119.800 -0.059 0.000 2.436 84 Q HA -0.115 4.224 4.340 -0.002 0.000 0.209 84 Q C 1.373 177.343 176.000 -0.051 0.000 0.965 84 Q CA 1.392 57.175 55.803 -0.033 0.000 0.910 84 Q CB -0.733 27.986 28.738 -0.031 0.000 0.980 84 Q HN 0.390 nan 8.270 nan 0.000 0.491 85 E N 0.422 120.582 120.200 -0.067 0.000 2.415 85 E HA 0.032 4.381 4.350 -0.002 0.000 0.197 85 E C 1.994 178.533 176.600 -0.101 0.000 1.007 85 E CA 0.281 56.637 56.400 -0.073 0.000 0.890 85 E CB 0.434 30.097 29.700 -0.061 0.000 0.891 85 E HN 0.108 nan 8.360 nan 0.000 0.496 86 V N 1.943 121.759 119.914 -0.163 0.000 2.255 86 V HA -0.227 3.892 4.120 -0.002 0.000 0.247 86 V C -0.766 175.239 176.094 -0.148 0.000 1.051 86 V CA 2.138 64.306 62.300 -0.220 0.000 1.018 86 V CB -1.440 29.944 31.823 -0.732 0.000 0.641 86 V HN 0.193 nan 8.190 nan 0.000 0.445 87 P HA -0.119 nan 4.420 nan 0.000 0.215 87 P C 1.285 178.566 177.300 -0.031 0.000 1.157 87 P CA 1.556 64.590 63.100 -0.109 0.000 0.874 87 P CB -0.130 31.524 31.700 -0.077 0.000 0.790 88 N N -0.916 117.755 118.700 -0.049 0.000 2.270 88 N HA -0.051 4.688 4.740 -0.002 0.000 0.181 88 N C 1.665 177.126 175.510 -0.081 0.000 1.016 88 N CA 1.266 54.287 53.050 -0.049 0.000 0.870 88 N CB -0.986 37.470 38.487 -0.051 0.000 0.979 88 N HN 0.035 nan 8.380 nan 0.000 0.431 89 A N -0.658 122.086 122.820 -0.126 0.000 2.019 89 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 89 A C 1.401 178.717 177.584 -0.447 0.000 1.164 89 A CA 1.084 52.939 52.037 -0.303 0.000 0.644 89 A CB -0.428 18.333 19.000 -0.399 0.000 0.805 89 A HN 0.254 nan 8.150 nan 0.000 0.449 90 F N -2.199 117.697 119.950 -0.090 0.000 2.740 90 F HA 0.314 4.840 4.527 -0.002 0.000 0.304 90 F C 1.945 177.699 175.800 -0.077 0.000 1.098 90 F CA 0.507 58.460 58.000 -0.078 0.000 1.258 90 F CB 0.554 39.506 39.000 -0.080 0.000 1.061 90 F HN 0.225 nan 8.300 nan 0.000 0.598 91 G N 0.080 108.928 108.800 0.080 0.000 3.839 91 G HA2 0.246 4.205 3.960 -0.002 0.000 0.286 91 G HA3 0.246 4.205 3.960 -0.002 0.000 0.286 91 G C -0.083 174.813 174.900 -0.006 0.000 1.005 91 G CA -0.178 44.940 45.100 0.030 0.000 0.824 91 G HN 0.041 nan 8.290 nan 0.000 0.489 92 R N 0.718 121.204 120.500 -0.024 0.000 2.500 92 R HA 0.486 4.825 4.340 -0.002 0.000 0.299 92 R C -1.290 174.985 176.300 -0.042 0.000 1.038 92 R CA -0.299 55.784 56.100 -0.029 0.000 0.903 92 R CB 1.892 32.176 30.300 -0.027 0.000 1.177 92 R HN -0.034 nan 8.270 nan 0.000 0.455 93 V N 5.906 125.796 119.914 -0.041 0.000 2.583 93 V HA 0.211 4.330 4.120 -0.002 0.000 0.287 93 V C 0.044 176.123 176.094 -0.025 0.000 1.051 93 V CA -0.662 61.611 62.300 -0.045 0.000 1.010 93 V CB 1.134 32.927 31.823 -0.051 0.000 0.988 93 V HN 0.533 nan 8.190 nan 0.000 0.478 94 L N 3.704 124.913 121.223 -0.023 0.000 2.417 94 L HA 0.288 4.627 4.340 -0.002 0.000 0.268 94 L C 1.185 178.056 176.870 0.001 0.000 1.158 94 L CA 0.094 54.927 54.840 -0.010 0.000 0.819 94 L CB -0.881 41.172 42.059 -0.010 0.000 1.112 94 L HN 0.771 nan 8.230 nan 0.000 0.458 95 Y N -0.300 120.005 120.300 0.007 0.000 2.519 95 Y HA 0.534 5.083 4.550 -0.002 0.000 0.311 95 Y C 1.148 177.058 175.900 0.017 0.000 1.207 95 Y CA 0.348 58.457 58.100 0.015 0.000 1.289 95 Y CB -0.868 37.602 38.460 0.016 0.000 1.059 95 Y HN 1.053 nan 8.280 nan 0.000 0.507 99 Y N 2.131 122.452 120.300 0.036 0.000 2.632 99 Y HA 0.364 4.913 4.550 -0.002 0.000 0.329 99 Y C 0.504 176.439 175.900 0.059 0.000 1.174 99 Y CA 0.197 58.332 58.100 0.057 0.000 1.469 99 Y CB 0.789 39.282 38.460 0.055 0.000 1.242 99 Y HN 0.485 nan 8.280 nan 0.000 0.540 100 V N 7.411 127.187 119.914 -0.230 0.000 2.427 100 V HA 0.069 4.188 4.120 -0.002 0.000 0.268 100 V C 0.099 176.200 176.094 0.013 0.000 1.046 100 V CA -0.218 62.031 62.300 -0.084 0.000 0.970 100 V CB 0.633 32.380 31.823 -0.126 0.000 1.001 100 V HN 0.795 nan 8.190 nan 0.000 0.476 101 N N 4.536 123.291 118.700 0.092 0.000 2.291 101 N HA 0.250 4.989 4.740 -0.002 0.000 0.244 101 N C 0.000 175.551 175.510 0.068 0.000 1.216 101 N CA -0.047 53.072 53.050 0.115 0.000 0.879 101 N CB 0.767 39.334 38.487 0.133 0.000 1.167 101 N HN 0.623 nan 8.380 nan 0.000 0.515 102 R N 0.642 121.173 120.500 0.052 0.000 2.563 102 R HA 0.103 4.442 4.340 -0.002 0.000 0.262 102 R C -1.230 175.091 176.300 0.034 0.000 1.128 102 R CA -0.441 55.681 56.100 0.037 0.000 0.969 102 R CB 1.695 32.011 30.300 0.027 0.000 1.251 102 R HN 0.068 nan 8.270 nan 0.000 0.442 103 Q N 2.452 122.275 119.800 0.037 0.000 2.274 103 Q HA 0.102 4.441 4.340 -0.002 0.000 0.280 103 Q C -0.794 175.230 176.000 0.041 0.000 1.047 103 Q CA 0.704 56.533 55.803 0.044 0.000 0.907 103 Q CB 0.732 29.504 28.738 0.056 0.000 1.171 103 Q HN 0.664 nan 8.270 nan 0.000 0.381 104 T N 1.230 115.812 114.554 0.046 0.000 2.896 104 T HA 0.559 4.907 4.350 -0.002 0.000 0.297 104 T C -0.596 174.145 174.700 0.069 0.000 1.108 104 T CA -1.095 61.035 62.100 0.049 0.000 1.004 104 T CB 1.300 70.190 68.868 0.036 0.000 1.159 104 T HN 0.644 nan 8.240 nan 0.000 0.499 105 R N 0.517 121.063 120.500 0.077 0.000 2.340 105 R HA 0.641 4.980 4.340 -0.002 0.000 0.300 105 R C 0.408 176.756 176.300 0.080 0.000 1.069 105 R CA 0.156 56.314 56.100 0.097 0.000 0.984 105 R CB 0.926 31.291 30.300 0.108 0.000 1.003 105 R HN 1.226 nan 8.270 nan 0.000 0.459 106 G N 2.080 110.927 108.800 0.078 0.000 2.521 106 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.589 106 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.589 106 G C 0.095 174.978 174.900 -0.028 0.000 1.501 106 G CA -0.859 44.263 45.100 0.038 0.000 0.887 106 G HN 0.527 nan 8.290 nan 0.000 0.654 107 M N 0.338 119.820 119.600 -0.197 0.000 2.248 107 M HA 0.160 4.639 4.480 -0.002 0.000 0.265 107 M C 0.429 176.440 176.300 -0.482 0.000 1.079 107 M CA 1.116 56.105 55.300 -0.517 0.000 1.150 107 M CB 0.076 31.982 32.600 -1.155 0.000 1.366 107 M HN 0.510 nan 8.290 nan 0.000 0.433 108 Y N 0.137 120.405 120.300 -0.054 0.000 2.313 108 Y HA 0.340 4.889 4.550 -0.002 0.000 0.332 108 Y C 1.438 177.336 175.900 -0.003 0.000 1.071 108 Y CA -0.617 57.474 58.100 -0.015 0.000 1.169 108 Y CB 0.478 38.961 38.460 0.038 0.000 1.192 108 Y HN 0.096 nan 8.280 nan 0.000 0.487 109 G N 2.122 111.012 108.800 0.151 0.000 2.422 109 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 109 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 109 G C 1.379 176.311 174.900 0.053 0.000 1.146 109 G CA 0.600 45.744 45.100 0.073 0.000 0.769 109 G HN 0.531 nan 8.290 nan 0.000 0.547 110 L N 1.035 122.295 121.223 0.061 0.000 2.201 110 L HA 0.190 4.529 4.340 -0.002 0.000 0.212 110 L C 2.273 179.126 176.870 -0.029 0.000 1.105 110 L CA 0.934 55.756 54.840 -0.030 0.000 0.775 110 L CB -1.297 40.682 42.059 -0.133 0.000 0.913 110 L HN 0.481 nan 8.230 nan 0.000 0.440 111 G N -0.606 108.223 108.800 0.048 0.000 2.582 111 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.288 111 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.288 111 G C 1.128 176.042 174.900 0.023 0.000 1.247 111 G CA 0.577 45.703 45.100 0.043 0.000 0.972 111 G HN 0.195 nan 8.290 nan 0.000 0.557 112 V N 1.325 121.243 119.914 0.006 0.000 2.688 112 V HA -0.120 3.999 4.120 -0.002 0.000 0.256 112 V C 2.742 178.836 176.094 0.000 0.000 1.084 112 V CA 3.233 65.558 62.300 0.041 0.000 1.103 112 V CB -0.581 31.289 31.823 0.079 0.000 0.688 112 V HN 0.657 nan 8.190 nan 0.000 0.480 113 K N 0.030 120.385 120.400 -0.075 0.000 2.209 113 K HA -0.080 4.239 4.320 -0.002 0.000 0.204 113 K C 2.212 178.631 176.600 -0.301 0.000 1.048 113 K CA 1.271 57.478 56.287 -0.133 0.000 0.940 113 K CB -0.352 32.063 32.500 -0.141 0.000 0.729 113 K HN 0.594 nan 8.250 nan 0.000 0.451 114 A N 1.486 124.065 122.820 -0.403 0.000 1.898 114 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 114 A C 2.363 179.475 177.584 -0.786 0.000 1.181 114 A CA 1.691 53.184 52.037 -0.905 0.000 0.620 114 A CB -0.555 18.022 19.000 -0.706 0.000 0.819 114 A HN 0.312 nan 8.150 nan 0.000 0.442 115 A N -0.504 122.146 122.820 -0.283 0.000 1.898 115 A HA 0.034 4.353 4.320 -0.002 0.000 0.216 115 A C 2.217 179.809 177.584 0.013 0.000 1.181 115 A CA 1.679 53.706 52.037 -0.017 0.000 0.620 115 A CB -0.902 18.214 19.000 0.193 0.000 0.819 115 A HN 0.358 nan 8.150 nan 0.000 0.442 116 V N 0.033 119.934 119.914 -0.022 0.000 2.255 116 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 116 V C 2.552 178.622 176.094 -0.040 0.000 1.051 116 V CA 2.023 64.325 62.300 0.004 0.000 1.018 116 V CB -0.795 31.046 31.823 0.031 0.000 0.641 116 V HN 0.581 nan 8.190 nan 0.000 0.445 117 L N -1.454 119.683 121.223 -0.144 0.000 2.012 117 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 117 L C 2.480 179.343 176.870 -0.011 0.000 1.073 117 L CA 2.227 56.989 54.840 -0.129 0.000 0.748 117 L CB -0.524 41.347 42.059 -0.313 0.000 0.891 117 L HN 0.433 nan 8.230 nan 0.000 0.431 118 Y N -0.359 119.871 120.300 -0.117 0.000 2.145 118 Y HA -0.327 4.222 4.550 -0.002 0.000 0.286 118 Y C 2.982 178.932 175.900 0.084 0.000 1.145 118 Y CA 1.823 59.955 58.100 0.054 0.000 1.148 118 Y CB -0.322 38.147 38.460 0.016 0.000 0.981 118 Y HN 0.166 nan 8.280 nan 0.000 0.507 119 S N -0.365 115.442 115.700 0.178 0.000 2.359 119 S HA -0.315 4.154 4.470 -0.002 0.000 0.223 119 S C 1.970 176.566 174.600 -0.006 0.000 1.039 119 S CA 2.016 60.279 58.200 0.104 0.000 1.042 119 S CB -0.392 62.876 63.200 0.113 0.000 0.915 119 S HN 0.622 nan 8.310 nan 0.000 0.439 120 Q N 0.111 119.891 119.800 -0.034 0.000 2.297 120 Q HA 0.212 4.551 4.340 -0.002 0.000 0.204 120 Q C 2.053 177.974 176.000 -0.132 0.000 0.962 120 Q CA 1.138 56.904 55.803 -0.061 0.000 0.879 120 Q CB -0.160 28.552 28.738 -0.044 0.000 0.947 120 Q HN 0.688 nan 8.270 nan 0.000 0.462 121 M N -1.455 118.001 119.600 -0.240 0.000 2.388 121 M HA -0.025 4.454 4.480 -0.002 0.000 0.265 121 M C 0.796 176.746 176.300 -0.584 0.000 1.088 121 M CA 1.040 56.080 55.300 -0.433 0.000 1.134 121 M CB 0.150 32.379 32.600 -0.618 0.000 1.384 121 M HN 0.163 nan 8.290 nan 0.000 0.447 122 H N -0.343 118.613 119.070 -0.190 0.000 2.827 122 H HA 0.283 4.838 4.556 -0.002 0.000 0.269 122 H C 0.076 175.345 175.328 -0.099 0.000 1.031 122 H CA 0.267 56.203 56.048 -0.186 0.000 1.202 122 H CB 0.483 30.039 29.762 -0.343 0.000 1.511 122 H HN 0.420 nan 8.280 nan 0.000 0.517 123 Q N -0.754 119.049 119.800 0.004 0.000 2.814 123 Q HA 0.266 4.605 4.340 -0.002 0.000 0.322 123 Q C -0.805 175.195 176.000 0.000 0.000 0.888 123 Q CA -0.736 55.078 55.803 0.017 0.000 0.768 123 Q CB 0.888 29.651 28.738 0.042 0.000 1.443 123 Q HN -0.215 nan 8.270 nan 0.000 0.497 124 D N -0.734 119.670 120.400 0.006 0.000 2.449 124 D HA 0.149 4.788 4.640 -0.002 0.000 0.210 124 D C -0.410 175.893 176.300 0.005 0.000 1.094 124 D CA -0.011 53.989 54.000 0.001 0.000 0.846 124 D CB 0.770 41.570 40.800 -0.001 0.000 1.003 124 D HN 0.297 nan 8.370 nan 0.000 0.504 125 K N 2.343 122.750 120.400 0.012 0.000 2.270 125 K HA 0.274 4.593 4.320 -0.002 0.000 0.276 125 K C -2.435 174.173 176.600 0.013 0.000 1.023 125 K CA -1.447 54.847 56.287 0.012 0.000 0.955 125 K CB 1.087 33.597 32.500 0.017 0.000 0.975 125 K HN -0.074 nan 8.250 nan 0.000 0.471 126 P HA 0.126 nan 4.420 nan 0.000 0.274 126 P C -0.066 177.236 177.300 0.003 0.000 1.246 126 P CA -0.463 62.641 63.100 0.007 0.000 0.795 126 P CB 0.331 32.037 31.700 0.010 0.000 1.006 127 I N -2.151 118.411 120.570 -0.013 0.000 2.581 127 I HA 0.364 4.533 4.170 -0.002 0.000 0.288 127 I C -0.437 175.646 176.117 -0.056 0.000 1.047 127 I CA -0.371 60.905 61.300 -0.039 0.000 1.374 127 I CB 0.702 38.656 38.000 -0.077 0.000 1.423 127 I HN 0.242 nan 8.210 nan 0.000 0.549 128 E N 6.694 126.861 120.200 -0.056 0.000 2.158 128 E HA 0.622 4.971 4.350 -0.002 0.000 0.271 128 E C -1.094 175.467 176.600 -0.066 0.000 0.911 128 E CA -0.557 55.824 56.400 -0.032 0.000 0.767 128 E CB 2.503 32.201 29.700 -0.003 0.000 1.120 128 E HN 0.553 nan 8.360 nan 0.000 0.405 129 I N 2.198 122.752 120.570 -0.026 0.000 2.498 129 I HA 0.275 4.444 4.170 -0.002 0.000 0.290 129 I C -0.461 175.742 176.117 0.144 0.000 1.032 129 I CA -0.522 60.767 61.300 -0.018 0.000 1.073 129 I CB 2.007 39.899 38.000 -0.180 0.000 1.251 129 I HN 0.396 nan 8.210 nan 0.000 0.426 130 E N 3.563 123.849 120.200 0.143 0.000 2.241 130 E HA 0.514 4.863 4.350 -0.002 0.000 0.263 130 E C -1.155 175.588 176.600 0.238 0.000 0.882 130 E CA -0.524 55.985 56.400 0.182 0.000 0.769 130 E CB 2.689 32.461 29.700 0.119 0.000 1.185 130 E HN 0.466 nan 8.360 nan 0.000 0.415 131 T N 0.911 115.649 114.554 0.306 0.000 2.916 131 T HA 0.462 4.811 4.350 -0.002 0.000 0.305 131 T C -1.558 173.353 174.700 0.352 0.000 1.119 131 T CA -0.578 61.710 62.100 0.312 0.000 1.008 131 T CB 1.646 70.696 68.868 0.303 0.000 1.129 131 T HN 0.261 nan 8.240 nan 0.000 0.480 132 S N 4.758 120.630 115.700 0.287 0.000 2.775 132 S HA 0.613 5.082 4.470 -0.002 0.000 0.277 132 S C -2.912 171.790 174.600 0.169 0.000 1.156 132 S CA -1.148 57.216 58.200 0.273 0.000 1.081 132 S CB 1.007 64.401 63.200 0.324 0.000 1.054 132 S HN 0.484 nan 8.310 nan 0.000 0.482 133 P HA 0.025 nan 4.420 nan 0.000 0.270 133 P C -0.472 176.863 177.300 0.058 0.000 1.221 133 P CA -0.344 62.809 63.100 0.088 0.000 0.788 133 P CB 0.352 32.108 31.700 0.093 0.000 0.904 134 V N 3.271 123.164 119.914 -0.035 0.000 2.617 134 V HA -0.084 4.035 4.120 -0.002 0.000 0.304 134 V C 1.098 177.190 176.094 -0.003 0.000 1.040 134 V CA 0.641 62.889 62.300 -0.086 0.000 1.149 134 V CB -0.994 30.706 31.823 -0.205 0.000 0.914 134 V HN 0.736 nan 8.190 nan 0.000 0.487 135 N N 1.268 119.990 118.700 0.037 0.000 2.800 135 N HA -0.169 4.570 4.740 -0.002 0.000 0.250 135 N C 0.436 175.990 175.510 0.072 0.000 1.078 135 N CA 1.331 54.412 53.050 0.052 0.000 0.804 135 N CB -0.850 37.651 38.487 0.025 0.000 1.135 135 N HN 0.822 nan 8.380 nan 0.000 0.565 136 S N 0.004 115.765 115.700 0.101 0.000 2.580 136 S HA 0.262 4.731 4.470 -0.002 0.000 0.274 136 S C 1.223 175.880 174.600 0.095 0.000 1.329 136 S CA -0.279 57.997 58.200 0.125 0.000 1.036 136 S CB 1.012 64.331 63.200 0.199 0.000 0.919 136 S HN 0.177 nan 8.310 nan 0.000 0.515 137 K N 2.359 122.799 120.400 0.066 0.000 2.404 137 K HA 0.208 4.527 4.320 -0.002 0.000 0.194 137 K C 0.373 176.954 176.600 -0.031 0.000 1.023 137 K CA 0.164 56.468 56.287 0.027 0.000 1.094 137 K CB 0.235 32.749 32.500 0.022 0.000 0.841 137 K HN 0.345 nan 8.250 nan 0.000 0.523 138 R N 0.743 121.189 120.500 -0.090 0.000 2.807 138 R HA 0.461 4.800 4.340 -0.002 0.000 0.276 138 R C -0.636 175.463 176.300 -0.334 0.000 0.979 138 R CA -0.713 55.201 56.100 -0.309 0.000 0.928 138 R CB 1.782 31.701 30.300 -0.634 0.000 1.191 138 R HN -0.036 nan 8.270 nan 0.000 0.471 139 I N 2.569 122.951 120.570 -0.313 0.000 2.354 139 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 139 I C -0.752 175.173 176.117 -0.321 0.000 0.989 139 I CA -0.697 60.511 61.300 -0.154 0.000 1.188 139 I CB 0.919 38.896 38.000 -0.038 0.000 1.342 139 I HN 0.338 nan 8.210 nan 0.000 0.457 140 Y N 3.838 124.173 120.300 0.059 0.000 2.330 140 Y HA 0.392 4.941 4.550 -0.002 0.000 0.336 140 Y C 0.794 176.642 175.900 -0.088 0.000 1.036 140 Y CA -0.724 57.348 58.100 -0.045 0.000 1.125 140 Y CB 1.636 40.127 38.460 0.052 0.000 1.194 140 Y HN 0.479 nan 8.280 nan 0.000 0.469 141 T N 0.204 114.655 114.554 -0.172 0.000 2.888 141 T HA 0.822 5.171 4.350 -0.002 0.000 0.284 141 T C -1.019 173.418 174.700 -0.439 0.000 1.017 141 T CA -0.777 61.236 62.100 -0.146 0.000 1.022 141 T CB 1.119 69.933 68.868 -0.089 0.000 1.013 141 T HN 0.318 nan 8.240 nan 0.000 0.465 142 F N -0.019 119.945 119.950 0.024 0.000 2.619 142 F HA 0.569 5.095 4.527 -0.001 0.000 0.308 142 F C 0.020 175.802 175.800 -0.029 0.000 1.097 142 F CA -1.085 56.916 58.000 0.001 0.000 0.953 142 F CB 2.645 41.639 39.000 -0.011 0.000 1.287 142 F HN 0.435 nan 8.300 nan 0.000 0.446 143 K N 3.724 124.221 120.400 0.161 0.000 2.413 143 K HA 0.749 5.068 4.320 -0.002 0.000 0.257 143 K C -1.705 174.945 176.600 0.083 0.000 0.946 143 K CA -0.781 55.554 56.287 0.080 0.000 0.823 143 K CB 1.810 34.335 32.500 0.042 0.000 1.109 143 K HN 0.353 nan 8.250 nan 0.000 0.427 144 L N 0.230 121.475 121.223 0.037 0.000 2.327 144 L HA 0.658 4.997 4.340 -0.002 0.000 0.258 144 L C -0.600 176.274 176.870 0.005 0.000 1.024 144 L CA -1.031 53.824 54.840 0.024 0.000 0.825 144 L CB 0.870 42.930 42.059 0.001 0.000 1.386 144 L HN 0.385 nan 8.230 nan 0.000 0.417 145 K N 0.577 120.983 120.400 0.011 0.000 2.480 145 K HA 0.677 4.995 4.320 -0.002 0.000 0.258 145 K C -1.478 175.125 176.600 0.005 0.000 0.990 145 K CA -0.780 55.510 56.287 0.004 0.000 0.857 145 K CB 3.253 35.755 32.500 0.002 0.000 1.384 145 K HN 0.702 nan 8.250 nan 0.000 0.446 146 I N 1.130 121.698 120.570 -0.002 0.000 2.359 146 I HA 0.122 4.290 4.170 -0.002 0.000 0.294 146 I C -0.450 175.659 176.117 -0.013 0.000 0.987 146 I CA -0.414 60.882 61.300 -0.008 0.000 1.225 146 I CB 1.054 39.043 38.000 -0.018 0.000 1.366 146 I HN 0.557 nan 8.210 nan 0.000 0.466 147 D N 7.929 128.323 120.400 -0.009 0.000 2.349 147 D HA 0.023 4.662 4.640 -0.002 0.000 0.266 147 D C 1.431 177.722 176.300 -0.015 0.000 1.293 147 D CA -0.005 53.989 54.000 -0.010 0.000 0.926 147 D CB 0.710 41.507 40.800 -0.005 0.000 1.090 147 D HN 0.597 nan 8.370 nan 0.000 0.502 148 I N 1.196 121.753 120.570 -0.021 0.000 3.010 148 I HA -0.153 4.016 4.170 -0.002 0.000 0.271 148 I C 0.971 177.080 176.117 -0.014 0.000 1.293 148 I CA 0.570 61.856 61.300 -0.024 0.000 1.452 148 I CB -0.152 37.823 38.000 -0.041 0.000 1.082 148 I HN 0.105 nan 8.210 nan 0.000 0.484 149 N N 1.690 120.384 118.700 -0.010 0.000 2.463 149 N HA 0.069 4.808 4.740 -0.002 0.000 0.183 149 N C 1.239 176.749 175.510 0.000 0.000 1.064 149 N CA 0.583 53.630 53.050 -0.005 0.000 0.879 149 N CB 0.260 38.744 38.487 -0.006 0.000 1.148 149 N HN 0.504 nan 8.380 nan 0.000 0.451 150 K N 0.508 120.907 120.400 -0.001 0.000 2.355 150 K HA 0.150 4.469 4.320 -0.002 0.000 0.198 150 K C -0.166 176.434 176.600 0.000 0.000 1.039 150 K CA -0.140 56.148 56.287 0.001 0.000 1.075 150 K CB 0.393 32.894 32.500 0.001 0.000 0.870 150 K HN -0.086 nan 8.250 nan 0.000 0.540 151 N N 2.710 121.409 118.700 -0.003 0.000 2.738 151 N HA -0.198 4.541 4.740 -0.002 0.000 0.249 151 N C -1.464 174.041 175.510 -0.007 0.000 1.047 151 N CA 1.068 54.114 53.050 -0.006 0.000 0.707 151 N CB -0.885 37.602 38.487 -0.001 0.000 0.937 151 N HN 0.600 nan 8.380 nan 0.000 0.545 152 E N -1.835 118.361 120.200 -0.006 0.000 2.383 152 E HA 0.657 5.006 4.350 -0.002 0.000 0.275 152 E C -3.105 173.494 176.600 -0.002 0.000 0.918 152 E CA -2.432 53.965 56.400 -0.004 0.000 0.764 152 E CB 1.852 31.552 29.700 -0.001 0.000 1.252 152 E HN -0.030 nan 8.360 nan 0.000 0.449 153 P HA 0.149 nan 4.420 nan 0.000 0.271 153 P C -0.670 176.637 177.300 0.012 0.000 1.216 153 P CA 0.066 63.169 63.100 0.006 0.000 0.776 153 P CB 0.476 32.178 31.700 0.003 0.000 0.881 154 I N 3.759 124.339 120.570 0.017 0.000 2.382 154 I HA 0.271 4.440 4.170 -0.002 0.000 0.286 154 I C -0.095 176.045 176.117 0.039 0.000 1.002 154 I CA -0.830 60.483 61.300 0.023 0.000 1.135 154 I CB 1.221 39.230 38.000 0.016 0.000 1.288 154 I HN 0.072 nan 8.210 nan 0.000 0.448 155 I N 7.483 128.086 120.570 0.056 0.000 2.308 155 I HA 0.073 4.242 4.170 -0.002 0.000 0.293 155 I C 1.156 177.316 176.117 0.071 0.000 1.078 155 I CA 0.209 61.564 61.300 0.092 0.000 1.292 155 I CB 1.133 39.211 38.000 0.130 0.000 1.423 155 I HN 0.403 nan 8.210 nan 0.000 0.493 156 V N 5.371 125.324 119.914 0.065 0.000 2.535 156 V HA 0.059 4.178 4.120 -0.002 0.000 0.246 156 V C 0.900 177.018 176.094 0.040 0.000 1.045 156 V CA 1.053 63.378 62.300 0.043 0.000 1.058 156 V CB -0.183 31.660 31.823 0.032 0.000 0.689 156 V HN 0.733 nan 8.190 nan 0.000 0.461 157 E N -0.611 119.622 120.200 0.055 0.000 2.352 157 E HA 0.536 4.885 4.350 -0.002 0.000 0.280 157 E C -0.951 175.662 176.600 0.021 0.000 0.930 157 E CA -0.668 55.748 56.400 0.026 0.000 0.765 157 E CB 2.403 32.109 29.700 0.009 0.000 1.219 157 E HN 0.110 nan 8.360 nan 0.000 0.434 158 R N 2.235 122.707 120.500 -0.046 0.000 2.512 158 R HA 0.601 4.940 4.340 -0.002 0.000 0.291 158 R C -1.163 175.027 176.300 -0.184 0.000 1.097 158 R CA -0.345 55.649 56.100 -0.177 0.000 0.940 158 R CB 1.476 31.739 30.300 -0.062 0.000 1.198 158 R HN 0.629 nan 8.270 nan 0.000 0.429 159 G N 0.546 109.188 108.800 -0.263 0.000 2.866 159 G HA2 0.612 4.571 3.960 -0.002 0.000 0.289 159 G HA3 0.612 4.571 3.960 -0.002 0.000 0.289 159 G C -1.429 173.373 174.900 -0.163 0.000 1.396 159 G CA -0.460 44.544 45.100 -0.160 0.000 0.848 159 G HN 0.595 nan 8.290 nan 0.000 0.515 160 S N -1.973 113.648 115.700 -0.133 0.000 2.547 160 S HA 0.760 5.229 4.470 -0.002 0.000 0.270 160 S C -1.499 173.000 174.600 -0.168 0.000 1.150 160 S CA -0.622 57.460 58.200 -0.195 0.000 0.850 160 S CB 1.768 64.823 63.200 -0.242 0.000 1.118 160 S HN 1.138 nan 8.310 nan 0.000 0.461 161 V N 1.248 121.045 119.914 -0.195 0.000 3.078 161 V HA 0.556 4.675 4.120 -0.002 0.000 0.311 161 V C -0.189 175.815 176.094 -0.151 0.000 1.138 161 V CA -0.934 61.281 62.300 -0.142 0.000 1.007 161 V CB 1.895 33.648 31.823 -0.117 0.000 1.045 161 V HN 1.068 nan 8.190 nan 0.000 0.432 162 E N 2.120 122.254 120.200 -0.109 0.000 2.376 162 E HA 0.096 4.444 4.350 -0.002 0.000 0.266 162 E C -0.317 176.234 176.600 -0.081 0.000 1.009 162 E CA -0.132 56.216 56.400 -0.088 0.000 0.902 162 E CB 0.609 30.271 29.700 -0.062 0.000 0.972 162 E HN 0.618 nan 8.360 nan 0.000 0.439 163 N N 1.929 120.597 118.700 -0.053 0.000 2.434 163 N HA 0.208 4.947 4.740 -0.002 0.000 0.266 163 N C -0.940 174.569 175.510 -0.001 0.000 1.223 163 N CA -0.173 52.871 53.050 -0.010 0.000 0.972 163 N CB 1.132 39.659 38.487 0.068 0.000 1.207 163 N HN 0.553 nan 8.380 nan 0.000 0.525 164 T N -1.670 112.894 114.554 0.017 0.000 2.938 164 T HA 0.393 4.742 4.350 -0.002 0.000 0.285 164 T C 0.245 174.993 174.700 0.081 0.000 1.028 164 T CA -0.914 61.198 62.100 0.020 0.000 1.005 164 T CB 0.745 69.596 68.868 -0.027 0.000 1.157 164 T HN 0.480 nan 8.240 nan 0.000 0.550 165 R N 0.141 120.678 120.500 0.061 0.000 2.473 165 R HA 0.304 4.643 4.340 -0.002 0.000 0.315 165 R C 1.381 177.745 176.300 0.107 0.000 0.972 165 R CA 1.378 57.522 56.100 0.073 0.000 1.047 165 R CB -0.903 29.427 30.300 0.049 0.000 0.932 165 R HN 1.232 nan 8.270 nan 0.000 0.411 166 G N 4.150 113.022 108.800 0.121 0.000 2.179 166 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.257 166 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.257 166 G C -0.205 174.789 174.900 0.157 0.000 1.010 166 G CA 0.325 45.509 45.100 0.139 0.000 0.736 166 G HN 0.637 nan 8.290 nan 0.000 0.513 167 F N 2.302 122.269 119.950 0.029 0.000 2.396 167 F HA 0.674 5.200 4.527 -0.002 0.000 0.343 167 F C 0.463 176.284 175.800 0.036 0.000 1.104 167 F CA -0.588 57.388 58.000 -0.041 0.000 1.161 167 F CB 0.841 39.821 39.000 -0.033 0.000 1.146 167 F HN 0.464 nan 8.300 nan 0.000 0.522 168 H N 2.509 120.955 119.070 -1.040 0.000 3.038 168 H HA 0.838 5.393 4.556 -0.002 0.000 0.362 168 H C -0.492 174.307 175.328 -0.882 0.000 1.167 168 H CA -0.915 54.693 56.048 -0.733 0.000 1.197 168 H CB 1.329 30.919 29.762 -0.286 0.000 1.840 168 H HN 0.932 nan 8.280 nan 0.000 0.540 169 G N 0.163 108.734 108.800 -0.382 0.000 2.356 169 G HA2 0.422 4.380 3.960 -0.002 0.000 0.288 169 G HA3 0.422 4.380 3.960 -0.002 0.000 0.288 169 G C -1.546 173.381 174.900 0.044 0.000 1.302 169 G CA -0.408 44.595 45.100 -0.162 0.000 0.887 169 G HN 0.804 nan 8.290 nan 0.000 0.521 170 T N -0.100 114.524 114.554 0.116 0.000 2.912 170 T HA 0.707 5.056 4.350 -0.002 0.000 0.299 170 T C -0.569 174.235 174.700 0.173 0.000 1.052 170 T CA 0.034 62.239 62.100 0.174 0.000 0.996 170 T CB 1.642 70.620 68.868 0.184 0.000 1.070 170 T HN 1.291 nan 8.240 nan 0.000 0.465 171 S N 1.980 117.780 115.700 0.167 0.000 2.502 171 S HA 0.754 5.223 4.470 -0.002 0.000 0.304 171 S C -0.989 173.663 174.600 0.086 0.000 1.097 171 S CA -0.498 57.779 58.200 0.130 0.000 1.045 171 S CB 0.700 63.972 63.200 0.120 0.000 1.019 171 S HN 0.493 nan 8.310 nan 0.000 0.481 172 V N 3.500 123.459 119.914 0.075 0.000 2.540 172 V HA 0.870 4.989 4.120 -0.002 0.000 0.302 172 V C -0.030 176.081 176.094 0.028 0.000 1.035 172 V CA -0.601 61.709 62.300 0.016 0.000 0.873 172 V CB 1.389 33.252 31.823 0.066 0.000 0.992 172 V HN 1.103 nan 8.190 nan 0.000 0.428 173 A N 6.306 129.124 122.820 -0.004 0.000 2.335 173 A HA 0.917 5.236 4.320 -0.002 0.000 0.304 173 A C -0.977 176.619 177.584 0.020 0.000 1.118 173 A CA -0.420 51.631 52.037 0.024 0.000 0.757 173 A CB 0.857 19.872 19.000 0.025 0.000 1.188 173 A HN 0.749 nan 8.150 nan 0.000 0.460 174 I N 1.537 122.139 120.570 0.055 0.000 2.545 174 I HA 0.356 4.525 4.170 -0.002 0.000 0.292 174 I C -0.131 176.047 176.117 0.103 0.000 1.040 174 I CA -0.471 60.873 61.300 0.073 0.000 1.068 174 I CB 2.512 40.572 38.000 0.100 0.000 1.251 174 I HN 0.521 nan 8.210 nan 0.000 0.424 175 S N 6.955 122.715 115.700 0.101 0.000 2.437 175 S HA 0.747 5.216 4.470 -0.002 0.000 0.305 175 S C -0.399 174.301 174.600 0.167 0.000 1.109 175 S CA -0.541 57.731 58.200 0.121 0.000 1.099 175 S CB 0.917 64.164 63.200 0.079 0.000 1.004 175 S HN 0.503 nan 8.310 nan 0.000 0.475 176 I N -0.187 120.521 120.570 0.231 0.000 2.894 176 I HA 0.610 4.779 4.170 -0.002 0.000 0.302 176 I C -3.206 173.113 176.117 0.337 0.000 1.188 176 I CA -3.329 58.159 61.300 0.315 0.000 1.014 176 I CB 1.919 40.183 38.000 0.440 0.000 1.242 176 I HN 0.226 nan 8.210 nan 0.000 0.430 177 P HA 0.250 nan 4.420 nan 0.000 0.264 177 P C -0.231 177.308 177.300 0.399 0.000 1.183 177 P CA 0.327 63.610 63.100 0.305 0.000 0.763 177 P CB 0.613 32.428 31.700 0.192 0.000 0.807 178 G N 1.151 110.210 108.800 0.433 0.000 2.727 178 G HA2 0.515 4.474 3.960 -0.002 0.000 0.289 178 G HA3 0.515 4.474 3.960 -0.002 0.000 0.289 178 G C -1.849 173.208 174.900 0.262 0.000 1.418 178 G CA -0.274 44.990 45.100 0.274 0.000 0.818 178 G HN 0.398 nan 8.290 nan 0.000 0.486 179 D N -0.313 120.116 120.400 0.048 0.000 2.328 179 D HA 0.072 4.711 4.640 -0.002 0.000 0.243 179 D C 0.660 176.979 176.300 0.031 0.000 1.324 179 D CA -0.724 53.345 54.000 0.115 0.000 0.966 179 D CB 0.500 41.349 40.800 0.082 0.000 1.324 179 D HN 0.509 nan 8.370 nan 0.000 0.549 180 W N 4.047 125.238 121.300 -0.182 0.000 2.332 180 W HA -0.105 4.554 4.660 -0.001 0.000 0.321 180 W C -1.301 175.222 176.519 0.006 0.000 1.219 180 W CA 1.265 58.523 57.345 -0.146 0.000 1.277 180 W CB -0.954 28.472 29.460 -0.057 0.000 1.161 180 W HN 0.348 nan 8.180 nan 0.000 0.476 181 P HA -0.208 nan 4.420 nan 0.000 0.217 181 P C 1.357 178.519 177.300 -0.230 0.000 1.151 181 P CA 2.582 65.565 63.100 -0.194 0.000 0.849 181 P CB -0.331 31.372 31.700 0.004 0.000 0.787 182 K N -1.033 119.281 120.400 -0.144 0.000 2.076 182 K HA 0.052 4.371 4.320 -0.002 0.000 0.204 182 K C 2.072 178.567 176.600 -0.174 0.000 1.051 182 K CA 1.298 57.510 56.287 -0.126 0.000 0.949 182 K CB -0.396 32.065 32.500 -0.065 0.000 0.726 182 K HN 0.030 nan 8.250 nan 0.000 0.443 183 A N 1.511 124.204 122.820 -0.211 0.000 2.072 183 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 183 A C 1.893 179.275 177.584 -0.337 0.000 1.156 183 A CA 0.806 52.731 52.037 -0.187 0.000 0.701 183 A CB -0.188 18.770 19.000 -0.069 0.000 0.816 183 A HN 0.200 nan 8.150 nan 0.000 0.458 184 K N 1.081 121.043 120.400 -0.729 0.000 2.032 184 K HA -0.269 4.050 4.320 -0.002 0.000 0.218 184 K C 2.257 178.712 176.600 -0.242 0.000 1.054 184 K CA 2.509 58.183 56.287 -1.022 0.000 0.941 184 K CB -0.324 31.466 32.500 -1.184 0.000 0.720 184 K HN 0.565 nan 8.250 nan 0.000 0.449 185 S N 0.013 115.618 115.700 -0.157 0.000 2.382 185 S HA -0.146 4.323 4.470 -0.002 0.000 0.228 185 S C 2.065 176.673 174.600 0.013 0.000 1.027 185 S CA 1.211 59.398 58.200 -0.022 0.000 0.991 185 S CB -0.306 62.847 63.200 -0.078 0.000 0.823 185 S HN 0.339 nan 8.310 nan 0.000 0.469 186 R N 0.642 121.102 120.500 -0.067 0.000 2.153 186 R HA 0.390 4.729 4.340 -0.002 0.000 0.218 186 R C 2.180 178.553 176.300 0.122 0.000 1.072 186 R CA 0.928 56.987 56.100 -0.069 0.000 0.990 186 R CB -0.499 29.622 30.300 -0.297 0.000 0.889 186 R HN 0.497 nan 8.270 nan 0.000 0.452 187 I N -0.880 119.762 120.570 0.121 0.000 2.202 187 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 187 I C 1.420 177.560 176.117 0.038 0.000 1.091 187 I CA 1.265 62.635 61.300 0.116 0.000 1.368 187 I CB -0.199 37.869 38.000 0.114 0.000 1.058 187 I HN 0.152 nan 8.210 nan 0.000 0.410 188 Y N 0.888 121.267 120.300 0.130 0.000 2.165 188 Y HA -0.313 4.236 4.550 -0.002 0.000 0.286 188 Y C 2.607 178.551 175.900 0.074 0.000 1.155 188 Y CA 1.897 60.086 58.100 0.149 0.000 1.164 188 Y CB -0.368 38.213 38.460 0.200 0.000 0.978 188 Y HN 0.162 nan 8.280 nan 0.000 0.513 189 E N -0.873 119.455 120.200 0.213 0.000 2.106 189 E HA -0.230 4.119 4.350 -0.002 0.000 0.192 189 E C 2.020 178.666 176.600 0.076 0.000 0.984 189 E CA 1.115 57.586 56.400 0.118 0.000 0.806 189 E CB -0.622 29.109 29.700 0.051 0.000 0.750 189 E HN 0.533 nan 8.360 nan 0.000 0.458 190 Y N 0.638 120.936 120.300 -0.004 0.000 2.128 190 Y HA -0.187 4.362 4.550 -0.002 0.000 0.284 190 Y C 1.882 177.687 175.900 -0.159 0.000 1.154 190 Y CA 2.092 60.163 58.100 -0.049 0.000 1.149 190 Y CB -0.220 38.215 38.460 -0.040 0.000 0.976 190 Y HN 0.057 nan 8.280 nan 0.000 0.505 191 I N 0.244 120.675 120.570 -0.232 0.000 2.179 191 I HA -0.311 3.858 4.170 -0.002 0.000 0.242 191 I C 2.574 178.407 176.117 -0.473 0.000 1.088 191 I CA 1.765 62.736 61.300 -0.549 0.000 1.357 191 I CB -0.566 37.058 38.000 -0.627 0.000 1.051 191 I HN 0.188 nan 8.210 nan 0.000 0.409 192 K N 1.437 121.759 120.400 -0.131 0.000 2.009 192 K HA -0.210 4.109 4.320 -0.002 0.000 0.210 192 K C 2.327 178.935 176.600 0.012 0.000 1.049 192 K CA 1.666 57.987 56.287 0.058 0.000 0.929 192 K CB -0.059 32.523 32.500 0.137 0.000 0.714 192 K HN 0.205 nan 8.250 nan 0.000 0.440 193 R N -0.324 120.149 120.500 -0.046 0.000 2.115 193 R HA -0.049 4.290 4.340 -0.002 0.000 0.230 193 R C 2.300 178.625 176.300 0.040 0.000 1.111 193 R CA 1.584 57.706 56.100 0.036 0.000 0.976 193 R CB -0.215 30.071 30.300 -0.024 0.000 0.870 193 R HN 0.271 nan 8.270 nan 0.000 0.445 194 T N 0.285 114.701 114.554 -0.230 0.000 2.746 194 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 194 T C 1.356 176.002 174.700 -0.092 0.000 1.039 194 T CA 1.278 63.227 62.100 -0.251 0.000 1.142 194 T CB -0.368 68.155 68.868 -0.574 0.000 0.866 194 T HN 0.266 nan 8.240 nan 0.000 0.444 195 Y N 1.714 121.866 120.300 -0.247 0.000 2.181 195 Y HA -0.079 4.470 4.550 -0.002 0.000 0.288 195 Y C 1.979 177.844 175.900 -0.058 0.000 1.146 195 Y CA 0.474 58.536 58.100 -0.064 0.000 1.164 195 Y CB -0.723 37.702 38.460 -0.059 0.000 0.982 195 Y HN 0.199 nan 8.280 nan 0.000 0.515 196 I N 0.460 120.955 120.570 -0.125 0.000 2.194 196 I HA -0.310 3.858 4.170 -0.002 0.000 0.246 196 I C 2.052 178.028 176.117 -0.236 0.000 1.093 196 I CA 2.138 63.318 61.300 -0.200 0.000 1.355 196 I CB -0.405 37.596 38.000 0.001 0.000 1.046 196 I HN 0.362 nan 8.210 nan 0.000 0.413 197 I N -3.260 117.157 120.570 -0.254 0.000 3.928 197 I HA 0.133 4.302 4.170 -0.002 0.000 0.335 197 I C 0.123 176.072 176.117 -0.281 0.000 1.325 197 I CA 0.243 61.339 61.300 -0.340 0.000 1.107 197 I CB 0.054 37.675 38.000 -0.632 0.000 1.014 197 I HN -0.109 nan 8.210 nan 0.000 0.400 198 T N 2.384 116.764 114.554 -0.291 0.000 3.516 198 T HA 0.329 4.678 4.350 -0.002 0.000 0.245 198 T C -1.943 172.450 174.700 -0.512 0.000 1.077 198 T CA -0.787 61.011 62.100 -0.504 0.000 1.222 198 T CB 0.394 69.073 68.868 -0.315 0.000 1.045 198 T HN 0.120 nan 8.240 nan 0.000 0.585 199 P HA -0.090 nan 4.420 nan 0.000 0.228 199 P C 0.822 178.048 177.300 -0.124 0.000 1.151 199 P CA 0.792 63.730 63.100 -0.270 0.000 0.770 199 P CB -0.315 31.274 31.700 -0.184 0.000 0.786 200 Y N -2.051 118.226 120.300 -0.038 0.000 2.466 200 Y HA 0.626 5.175 4.550 -0.002 0.000 0.272 200 Y C 0.845 176.713 175.900 -0.053 0.000 1.169 200 Y CA -1.222 56.858 58.100 -0.033 0.000 1.285 200 Y CB -0.815 37.623 38.460 -0.037 0.000 1.078 200 Y HN -0.152 nan 8.280 nan 0.000 0.523 201 A N 1.205 123.814 122.820 -0.351 0.000 2.294 201 A HA 0.548 4.867 4.320 -0.002 0.000 0.330 201 A C -0.610 176.759 177.584 -0.358 0.000 1.133 201 A CA -0.747 51.046 52.037 -0.406 0.000 0.836 201 A CB 0.989 19.552 19.000 -0.728 0.000 1.190 201 A HN 0.428 nan 8.150 nan 0.000 0.492 202 E N 0.802 120.725 120.200 -0.461 0.000 2.224 202 E HA 0.591 4.940 4.350 -0.002 0.000 0.265 202 E C -1.929 174.434 176.600 -0.395 0.000 0.878 202 E CA -0.291 55.946 56.400 -0.271 0.000 0.759 202 E CB 0.959 30.630 29.700 -0.047 0.000 1.164 202 E HN 0.472 nan 8.360 nan 0.000 0.414 203 F N 3.453 123.411 119.950 0.013 0.000 2.546 203 F HA 0.576 5.101 4.527 -0.002 0.000 0.320 203 F C 0.035 176.005 175.800 0.283 0.000 1.076 203 F CA -0.863 57.169 58.000 0.054 0.000 0.928 203 F CB 1.710 40.575 39.000 -0.225 0.000 1.189 203 F HN 0.318 nan 8.300 nan 0.000 0.465 204 I N 2.574 123.436 120.570 0.486 0.000 2.498 204 I HA 0.339 4.508 4.170 -0.002 0.000 0.290 204 I C -1.593 174.805 176.117 0.468 0.000 1.032 204 I CA -0.734 60.846 61.300 0.465 0.000 1.073 204 I CB 2.258 40.443 38.000 0.309 0.000 1.251 204 I HN 0.388 nan 8.210 nan 0.000 0.426 205 F N 7.383 127.503 119.950 0.283 0.000 2.536 205 F HA 0.488 5.014 4.527 -0.002 0.000 0.322 205 F C -0.849 175.022 175.800 0.119 0.000 1.144 205 F CA -1.035 57.068 58.000 0.172 0.000 0.924 205 F CB 1.316 40.427 39.000 0.185 0.000 1.181 205 F HN 0.279 nan 8.300 nan 0.000 0.438 206 K N 5.790 126.050 120.400 -0.232 0.000 2.394 206 K HA 0.325 4.644 4.320 -0.002 0.000 0.260 206 K C -0.949 175.241 176.600 -0.683 0.000 0.967 206 K CA -0.629 55.425 56.287 -0.389 0.000 0.855 206 K CB 0.842 33.255 32.500 -0.144 0.000 1.101 206 K HN 0.774 nan 8.250 nan 0.000 0.433 207 D N 3.863 123.742 120.400 -0.869 0.000 2.423 207 D HA 0.203 4.842 4.640 -0.002 0.000 0.255 207 D C -1.910 174.040 176.300 -0.584 0.000 1.174 207 D CA -1.984 51.480 54.000 -0.894 0.000 1.008 207 D CB 0.499 40.817 40.800 -0.805 0.000 1.101 207 D HN 0.206 nan 8.370 nan 0.000 0.516 208 P HA -0.026 nan 4.420 nan 0.000 0.226 208 P C 0.379 177.529 177.300 -0.250 0.000 1.153 208 P CA 0.992 63.831 63.100 -0.436 0.000 0.777 208 P CB 0.103 31.520 31.700 -0.472 0.000 0.794 209 E N -1.355 118.713 120.200 -0.220 0.000 2.489 209 E HA 0.194 4.543 4.350 -0.002 0.000 0.193 209 E C 1.244 177.813 176.600 -0.050 0.000 1.057 209 E CA 0.434 56.810 56.400 -0.040 0.000 0.866 209 E CB -0.324 29.433 29.700 0.095 0.000 0.916 209 E HN 0.157 nan 8.360 nan 0.000 0.500 210 G N 1.677 110.410 108.800 -0.112 0.000 2.175 210 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.244 210 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.244 210 G C -0.023 174.832 174.900 -0.076 0.000 0.982 210 G CA -0.321 44.725 45.100 -0.090 0.000 0.641 210 G HN 0.155 nan 8.290 nan 0.000 0.527 211 N N 0.143 118.803 118.700 -0.065 0.000 2.518 211 N HA 0.409 5.147 4.740 -0.002 0.000 0.266 211 N C 0.028 175.491 175.510 -0.078 0.000 1.196 211 N CA 0.351 53.386 53.050 -0.025 0.000 0.947 211 N CB 1.822 40.350 38.487 0.069 0.000 1.098 211 N HN 0.171 nan 8.380 nan 0.000 0.450 212 V N 1.681 121.579 119.914 -0.026 0.000 2.540 212 V HA 0.399 4.518 4.120 -0.002 0.000 0.302 212 V C 0.102 176.230 176.094 0.057 0.000 1.035 212 V CA -0.587 61.707 62.300 -0.010 0.000 0.873 212 V CB 1.946 33.766 31.823 -0.005 0.000 0.992 212 V HN 0.597 nan 8.190 nan 0.000 0.428 213 T N 4.292 118.925 114.554 0.132 0.000 2.841 213 T HA 0.539 4.887 4.350 -0.002 0.000 0.283 213 T C -1.421 173.330 174.700 0.085 0.000 1.000 213 T CA -0.355 61.794 62.100 0.081 0.000 0.977 213 T CB 1.330 70.310 68.868 0.187 0.000 0.979 213 T HN 0.537 nan 8.240 nan 0.000 0.446 214 Y N 2.826 122.977 120.300 -0.248 0.000 2.364 214 Y HA 0.554 5.103 4.550 -0.002 0.000 0.340 214 Y C -1.753 173.921 175.900 -0.377 0.000 0.975 214 Y CA -2.015 55.998 58.100 -0.145 0.000 1.089 214 Y CB 0.902 39.325 38.460 -0.061 0.000 1.192 214 Y HN 0.660 nan 8.280 nan 0.000 0.454 215 Y N 7.728 127.704 120.300 -0.541 0.000 2.555 215 Y HA 0.417 4.966 4.550 -0.002 0.000 0.326 215 Y C -2.392 172.995 175.900 -0.854 0.000 0.984 215 Y CA -2.714 54.870 58.100 -0.860 0.000 1.298 215 Y CB 0.849 38.716 38.460 -0.989 0.000 1.094 215 Y HN 0.499 nan 8.280 nan 0.000 0.500 216 P HA 0.085 nan 4.420 nan 0.000 0.275 216 P C -0.256 177.044 177.300 0.000 0.000 1.228 216 P CA -0.591 62.226 63.100 -0.472 0.000 0.786 216 P CB 0.901 32.418 31.700 -0.304 0.000 0.927 217 R N 2.961 123.473 120.500 0.020 0.000 2.522 217 R HA 0.096 4.435 4.340 -0.002 0.000 0.284 217 R C 0.343 176.684 176.300 0.069 0.000 1.032 217 R CA 0.259 56.398 56.100 0.065 0.000 1.049 217 R CB -0.338 29.994 30.300 0.053 0.000 0.956 217 R HN 0.492 nan 8.270 nan 0.000 0.422 218 L N 2.813 124.070 121.223 0.057 0.000 2.638 218 L HA 0.222 4.561 4.340 -0.002 0.000 0.232 218 L C 0.728 177.617 176.870 0.031 0.000 1.099 218 L CA 0.035 54.893 54.840 0.030 0.000 0.883 218 L CB 0.684 42.731 42.059 -0.020 0.000 1.136 218 L HN 0.788 nan 8.230 nan 0.000 0.492 219 T N -1.066 113.520 114.554 0.054 0.000 2.749 219 T HA 0.150 4.499 4.350 -0.002 0.000 0.310 219 T C -0.745 174.005 174.700 0.083 0.000 1.496 219 T CA -0.540 61.594 62.100 0.057 0.000 1.006 219 T CB 1.376 70.274 68.868 0.050 0.000 1.457 219 T HN 0.159 nan 8.240 nan 0.000 0.497 220 N N 1.389 120.121 118.700 0.054 0.000 2.204 220 N HA 0.102 4.841 4.740 -0.002 0.000 0.219 220 N C -0.005 175.501 175.510 -0.006 0.000 1.151 220 N CA -0.425 52.651 53.050 0.043 0.000 0.867 220 N CB 0.296 38.800 38.487 0.028 0.000 1.043 220 N HN 0.512 nan 8.380 nan 0.000 0.516 221 K N 1.579 121.972 120.400 -0.013 0.000 2.312 221 K HA 0.236 4.555 4.320 -0.002 0.000 0.287 221 K C -0.772 175.681 176.600 -0.245 0.000 1.062 221 K CA -0.249 55.988 56.287 -0.084 0.000 0.934 221 K CB 0.510 32.983 32.500 -0.045 0.000 1.027 221 K HN 0.156 nan 8.250 nan 0.000 0.478 222 I N 6.755 127.114 120.570 -0.352 0.000 2.404 222 I HA 0.261 4.430 4.170 -0.002 0.000 0.293 222 I C -1.955 173.939 176.117 -0.373 0.000 0.992 222 I CA -2.604 58.305 61.300 -0.651 0.000 1.149 222 I CB 1.654 39.340 38.000 -0.523 0.000 1.315 222 I HN 0.488 nan 8.210 nan 0.000 0.446 223 P HA 0.016 nan 4.420 nan 0.000 0.269 223 P C -0.558 176.664 177.300 -0.131 0.000 1.215 223 P CA -0.523 62.482 63.100 -0.158 0.000 0.780 223 P CB 0.479 32.125 31.700 -0.090 0.000 0.898 224 K N 3.382 123.732 120.400 -0.083 0.000 2.472 224 K HA 0.064 4.383 4.320 -0.002 0.000 0.280 224 K C -2.112 174.453 176.600 -0.059 0.000 1.028 224 K CA -1.107 55.140 56.287 -0.066 0.000 1.045 224 K CB -0.446 32.028 32.500 -0.043 0.000 0.902 224 K HN 0.259 nan 8.250 nan 0.000 0.478 225 P HA 0.017 nan 4.420 nan 0.000 0.267 225 P C -2.496 174.776 177.300 -0.046 0.000 1.201 225 P CA -0.766 62.291 63.100 -0.072 0.000 0.775 225 P CB -0.028 31.614 31.700 -0.096 0.000 0.854 226 P HA 0.147 nan 4.420 nan 0.000 0.271 226 P C -0.653 176.635 177.300 -0.021 0.000 1.216 226 P CA 0.281 63.371 63.100 -0.018 0.000 0.776 226 P CB 0.526 32.221 31.700 -0.009 0.000 0.881 227 Q N 0.901 120.696 119.800 -0.008 0.000 2.312 227 Q HA 0.254 4.593 4.340 -0.002 0.000 0.263 227 Q C -0.236 175.767 176.000 0.004 0.000 0.995 227 Q CA -0.790 55.010 55.803 -0.006 0.000 0.853 227 Q CB 1.968 30.702 28.738 -0.006 0.000 1.300 227 Q HN 0.414 nan 8.270 nan 0.000 0.448 228 E N 1.455 121.659 120.200 0.007 0.000 2.452 228 E HA 0.134 4.483 4.350 -0.002 0.000 0.261 228 E C -0.711 175.893 176.600 0.008 0.000 0.987 228 E CA -0.200 56.209 56.400 0.014 0.000 0.926 228 E CB 0.652 30.360 29.700 0.014 0.000 0.934 228 E HN 0.393 nan 8.360 nan 0.000 0.452 229 V N 0.521 120.443 119.914 0.013 0.000 3.126 229 V HA 0.543 4.662 4.120 -0.002 0.000 0.314 229 V C -0.473 175.611 176.094 -0.016 0.000 1.138 229 V CA -1.162 61.137 62.300 -0.001 0.000 1.034 229 V CB 1.758 33.586 31.823 0.009 0.000 1.075 229 V HN 0.570 nan 8.190 nan 0.000 0.442 230 K N 1.678 122.045 120.400 -0.055 0.000 2.154 230 K HA 0.470 4.789 4.320 -0.002 0.000 0.264 230 K C -2.551 173.988 176.600 -0.102 0.000 1.008 230 K CA -1.596 54.618 56.287 -0.123 0.000 0.937 230 K CB 0.771 33.161 32.500 -0.185 0.000 1.002 230 K HN 0.560 nan 8.250 nan 0.000 0.469 231 P HA -0.079 nan 4.420 nan 0.000 0.269 231 P C -0.956 176.303 177.300 -0.068 0.000 1.209 231 P CA 0.253 63.292 63.100 -0.101 0.000 0.776 231 P CB 0.440 31.881 31.700 -0.430 0.000 0.876 232 H N 4.349 123.329 119.070 -0.149 0.000 2.502 232 H HA 0.182 4.737 4.556 -0.002 0.000 0.327 232 H C -1.689 173.398 175.328 -0.402 0.000 1.099 232 H CA -2.024 53.854 56.048 -0.283 0.000 1.323 232 H CB 1.149 30.759 29.762 -0.254 0.000 1.450 232 H HN 0.174 nan 8.280 nan 0.000 0.502 233 P HA -0.195 nan 4.420 nan 0.000 0.216 233 P C 0.862 177.817 177.300 -0.575 0.000 1.153 233 P CA 1.288 63.558 63.100 -1.385 0.000 0.858 233 P CB -0.051 30.216 31.700 -2.388 0.000 0.789 234 Y N -0.574 119.634 120.300 -0.153 0.000 2.483 234 Y HA -0.015 4.534 4.550 -0.002 0.000 0.291 234 Y C 2.520 178.470 175.900 0.082 0.000 1.143 234 Y CA 1.168 59.327 58.100 0.099 0.000 1.289 234 Y CB -1.430 37.146 38.460 0.194 0.000 0.983 234 Y HN -0.018 nan 8.280 nan 0.000 0.556 235 G N -0.672 108.248 108.800 0.201 0.000 2.744 235 G HA2 0.144 4.103 3.960 -0.002 0.000 0.211 235 G HA3 0.144 4.103 3.960 -0.002 0.000 0.211 235 G C 0.214 175.308 174.900 0.323 0.000 1.146 235 G CA 0.462 45.706 45.100 0.240 0.000 0.787 235 G HN 0.128 nan 8.290 nan 0.000 0.534 236 V N 0.921 120.950 119.914 0.190 0.000 2.546 236 V HA 0.541 4.660 4.120 -0.002 0.000 0.284 236 V C -0.637 175.595 176.094 0.229 0.000 1.050 236 V CA -1.451 60.958 62.300 0.181 0.000 0.981 236 V CB 1.345 33.248 31.823 0.133 0.000 0.990 236 V HN 0.237 nan 8.190 nan 0.000 0.474 237 D N 3.149 123.673 120.400 0.206 0.000 2.268 237 D HA 0.393 5.032 4.640 -0.002 0.000 0.249 237 D C 0.974 177.365 176.300 0.152 0.000 1.008 237 D CA -0.975 53.128 54.000 0.172 0.000 0.939 237 D CB 1.175 42.065 40.800 0.150 0.000 1.170 237 D HN 0.429 nan 8.370 nan 0.000 0.468 238 R N 0.489 121.062 120.500 0.121 0.000 2.133 238 R HA -0.270 4.069 4.340 -0.002 0.000 0.245 238 R C 1.786 178.143 176.300 0.095 0.000 1.137 238 R CA 2.029 58.188 56.100 0.097 0.000 0.947 238 R CB -0.462 29.877 30.300 0.065 0.000 0.865 238 R HN 0.734 nan 8.270 nan 0.000 0.437 239 E N 0.376 120.629 120.200 0.088 0.000 2.209 239 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 239 E C 1.875 178.527 176.600 0.087 0.000 0.993 239 E CA 0.978 57.425 56.400 0.078 0.000 0.819 239 E CB 0.153 29.897 29.700 0.073 0.000 0.745 239 E HN 0.184 nan 8.360 nan 0.000 0.477 240 E N 0.619 120.883 120.200 0.107 0.000 2.076 240 E HA -0.106 4.242 4.350 -0.002 0.000 0.190 240 E C 2.085 178.736 176.600 0.086 0.000 0.979 240 E CA 0.588 57.041 56.400 0.088 0.000 0.807 240 E CB -0.107 29.640 29.700 0.079 0.000 0.761 240 E HN 0.377 nan 8.360 nan 0.000 0.454 241 I N 1.376 122.037 120.570 0.151 0.000 2.127 241 I HA -0.288 3.881 4.170 -0.002 0.000 0.241 241 I C 1.857 178.073 176.117 0.166 0.000 1.075 241 I CA 1.473 62.918 61.300 0.241 0.000 1.334 241 I CB -0.754 37.417 38.000 0.285 0.000 1.040 241 I HN 0.133 nan 8.210 nan 0.000 0.405 242 K N 1.023 121.482 120.400 0.098 0.000 2.668 242 K HA 0.093 4.412 4.320 -0.002 0.000 0.204 242 K C 1.225 177.851 176.600 0.042 0.000 1.016 242 K CA 0.683 56.999 56.287 0.048 0.000 1.131 242 K CB -0.054 32.463 32.500 0.028 0.000 0.891 242 K HN 0.409 nan 8.250 nan 0.000 0.499 243 I N 0.110 120.715 120.570 0.058 0.000 3.971 243 I HA -0.043 4.126 4.170 -0.002 0.000 0.303 243 I C 1.599 177.742 176.117 0.042 0.000 1.233 243 I CA -0.013 61.312 61.300 0.042 0.000 1.346 243 I CB 0.254 38.281 38.000 0.045 0.000 1.273 243 I HN 0.126 nan 8.210 nan 0.000 0.448 244 L N 0.492 121.756 121.223 0.068 0.000 2.217 244 L HA -0.071 4.268 4.340 -0.002 0.000 0.211 244 L C 2.376 179.334 176.870 0.147 0.000 1.107 244 L CA 1.227 56.122 54.840 0.092 0.000 0.783 244 L CB -0.522 41.586 42.059 0.083 0.000 0.919 244 L HN 0.217 nan 8.230 nan 0.000 0.442 245 I N 1.007 121.631 120.570 0.091 0.000 2.133 245 I HA -0.248 3.920 4.170 -0.002 0.000 0.238 245 I C 1.390 177.490 176.117 -0.030 0.000 1.074 245 I CA 1.478 62.751 61.300 -0.045 0.000 1.342 245 I CB -0.327 37.595 38.000 -0.129 0.000 1.053 245 I HN 0.331 nan 8.210 nan 0.000 0.404 246 N N 1.018 119.709 118.700 -0.015 0.000 2.551 246 N HA -0.066 4.673 4.740 -0.002 0.000 0.199 246 N C 0.808 176.311 175.510 -0.011 0.000 1.277 246 N CA 0.390 53.429 53.050 -0.019 0.000 0.870 246 N CB -0.447 38.033 38.487 -0.012 0.000 1.028 246 N HN 0.362 nan 8.380 nan 0.000 0.452 247 N N -0.163 118.537 118.700 -0.000 0.000 2.184 247 N HA 0.165 4.904 4.740 -0.002 0.000 0.206 247 N C -0.556 174.947 175.510 -0.011 0.000 1.151 247 N CA -0.090 52.960 53.050 -0.001 0.000 0.878 247 N CB 0.821 39.314 38.487 0.010 0.000 1.014 247 N HN 0.137 nan 8.380 nan 0.000 0.512 248 L N 1.176 122.388 121.223 -0.019 0.000 2.417 248 L HA 0.170 4.509 4.340 -0.002 0.000 0.268 248 L C 1.712 178.522 176.870 -0.101 0.000 1.158 248 L CA 0.068 54.871 54.840 -0.062 0.000 0.819 248 L CB 0.824 42.832 42.059 -0.085 0.000 1.112 248 L HN 0.004 nan 8.230 nan 0.000 0.458 249 K N 2.088 122.409 120.400 -0.131 0.000 2.242 249 K HA 0.284 4.603 4.320 -0.002 0.000 0.200 249 K C 1.225 177.729 176.600 -0.161 0.000 1.050 249 K CA 1.083 57.300 56.287 -0.117 0.000 0.981 249 K CB -0.417 32.029 32.500 -0.089 0.000 0.795 249 K HN 0.695 nan 8.250 nan 0.000 0.477 250 R N 0.830 121.161 120.500 -0.280 0.000 2.549 250 R HA 0.504 4.842 4.340 -0.002 0.000 0.259 250 R C -0.638 175.479 176.300 -0.304 0.000 1.095 250 R CA 0.075 55.983 56.100 -0.321 0.000 1.148 250 R CB -0.137 29.883 30.300 -0.467 0.000 1.181 250 R HN 0.375 nan 8.270 nan 0.000 0.571 251 D N 0.196 120.487 120.400 -0.181 0.000 2.772 251 D HA 0.249 4.888 4.640 -0.002 0.000 0.273 251 D C -0.837 175.482 176.300 0.032 0.000 1.233 251 D CA -0.066 53.886 54.000 -0.079 0.000 0.984 251 D CB -0.585 40.192 40.800 -0.039 0.000 1.000 251 D HN 0.429 nan 8.370 nan 0.000 0.514 252 Y N 0.587 120.896 120.300 0.015 0.000 2.709 252 Y HA 0.049 4.598 4.550 -0.002 0.000 0.348 252 Y C 1.679 177.595 175.900 0.026 0.000 1.267 252 Y CA -0.546 57.581 58.100 0.045 0.000 1.486 252 Y CB 0.126 38.656 38.460 0.117 0.000 1.356 252 Y HN 0.127 nan 8.280 nan 0.000 0.639 253 T N -0.487 114.205 114.554 0.229 0.000 2.918 253 T HA 0.377 4.726 4.350 -0.002 0.000 0.283 253 T C 1.500 176.273 174.700 0.122 0.000 1.001 253 T CA -0.792 61.377 62.100 0.115 0.000 1.041 253 T CB 0.761 69.674 68.868 0.075 0.000 1.028 253 T HN 0.540 nan 8.240 nan 0.000 0.511 254 I N 0.467 121.086 120.570 0.082 0.000 2.208 254 I HA -0.171 3.997 4.170 -0.002 0.000 0.245 254 I C 2.688 178.901 176.117 0.160 0.000 1.097 254 I CA 1.634 63.007 61.300 0.123 0.000 1.363 254 I CB -0.495 37.541 38.000 0.060 0.000 1.051 254 I HN 0.824 nan 8.210 nan 0.000 0.413 255 K N 1.187 121.631 120.400 0.074 0.000 2.097 255 K HA -0.180 4.138 4.320 -0.002 0.000 0.205 255 K C 1.913 178.512 176.600 -0.001 0.000 1.050 255 K CA 1.220 57.526 56.287 0.033 0.000 0.938 255 K CB 0.017 32.521 32.500 0.008 0.000 0.718 255 K HN 0.268 nan 8.250 nan 0.000 0.442 256 E N -0.760 119.436 120.200 -0.006 0.000 2.333 256 E HA -0.176 4.173 4.350 -0.002 0.000 0.198 256 E C 1.360 177.760 176.600 -0.332 0.000 1.007 256 E CA 0.844 57.148 56.400 -0.160 0.000 0.845 256 E CB 0.039 29.690 29.700 -0.082 0.000 0.766 256 E HN 0.363 nan 8.360 nan 0.000 0.507 257 F N -0.357 119.456 119.950 -0.229 0.000 2.622 257 F HA 0.157 4.682 4.527 -0.002 0.000 0.288 257 F C 1.503 177.334 175.800 0.051 0.000 1.120 257 F CA 0.131 58.044 58.000 -0.145 0.000 1.423 257 F CB 0.190 39.235 39.000 0.075 0.000 1.127 257 F HN -0.136 nan 8.300 nan 0.000 0.588 258 L N 0.334 121.545 121.223 -0.020 0.000 2.109 258 L HA -0.084 4.255 4.340 -0.002 0.000 0.207 258 L C 2.541 179.371 176.870 -0.066 0.000 1.086 258 L CA 1.321 56.133 54.840 -0.046 0.000 0.760 258 L CB -0.669 41.391 42.059 0.002 0.000 0.910 258 L HN 0.288 nan 8.230 nan 0.000 0.437 259 V N -2.570 117.279 119.914 -0.107 0.000 3.235 259 V HA 0.038 4.157 4.120 -0.002 0.000 0.259 259 V C 1.564 177.569 176.094 -0.148 0.000 1.133 259 V CA 1.181 63.415 62.300 -0.110 0.000 1.128 259 V CB -0.217 31.550 31.823 -0.093 0.000 0.757 259 V HN 0.425 nan 8.190 nan 0.000 0.469 260 N N 0.097 118.660 118.700 -0.228 0.000 2.294 260 N HA 0.127 4.866 4.740 -0.002 0.000 0.186 260 N C 1.013 176.385 175.510 -0.231 0.000 1.107 260 N CA 0.487 53.401 53.050 -0.226 0.000 0.884 260 N CB 0.473 38.770 38.487 -0.316 0.000 1.030 260 N HN 0.571 nan 8.380 nan 0.000 0.482 261 E N -0.251 119.723 120.200 -0.378 0.000 2.548 261 E HA 0.205 4.554 4.350 -0.002 0.000 0.206 261 E C -0.685 175.351 176.600 -0.940 0.000 1.005 261 E CA -0.012 56.029 56.400 -0.598 0.000 0.951 261 E CB 0.566 29.797 29.700 -0.782 0.000 1.035 261 E HN 0.104 nan 8.360 nan 0.000 0.470 262 F N 0.319 120.043 119.950 -0.376 0.000 2.613 262 F HA 0.305 4.831 4.527 -0.002 0.000 0.314 262 F C 0.612 176.210 175.800 -0.337 0.000 1.075 262 F CA -0.919 56.835 58.000 -0.410 0.000 0.945 262 F CB 1.270 39.943 39.000 -0.545 0.000 1.310 262 F HN -0.332 nan 8.300 nan 0.000 0.467 263 Q N -0.062 119.650 119.800 -0.147 0.000 2.368 263 Q HA 0.256 4.595 4.340 -0.002 0.000 0.237 263 Q C 0.704 176.552 176.000 -0.252 0.000 0.987 263 Q CA 0.470 56.177 55.803 -0.160 0.000 0.896 263 Q CB 1.172 29.851 28.738 -0.099 0.000 1.241 263 Q HN 0.832 nan 8.270 nan 0.000 0.485 264 S N 0.713 116.335 115.700 -0.130 0.000 3.402 264 S HA -0.184 4.285 4.470 -0.002 0.000 0.329 264 S C -0.246 174.327 174.600 -0.044 0.000 1.194 264 S CA 0.467 58.626 58.200 -0.067 0.000 0.951 264 S CB -1.182 61.994 63.200 -0.041 0.000 0.975 264 S HN 0.523 nan 8.310 nan 0.000 0.574 265 I N 1.857 122.371 120.570 -0.094 0.000 2.405 265 I HA 0.512 4.681 4.170 -0.002 0.000 0.280 265 I C 1.008 177.098 176.117 -0.046 0.000 1.027 265 I CA -0.249 61.014 61.300 -0.062 0.000 1.161 265 I CB 1.082 39.008 38.000 -0.124 0.000 1.300 265 I HN 0.315 nan 8.210 nan 0.000 0.463 266 G N 2.838 111.626 108.800 -0.019 0.000 2.531 266 G HA2 0.098 4.057 3.960 -0.002 0.000 0.313 266 G HA3 0.098 4.057 3.960 -0.002 0.000 0.313 266 G C 0.523 175.409 174.900 -0.024 0.000 1.238 266 G CA -0.180 44.908 45.100 -0.020 0.000 0.994 266 G HN 0.553 nan 8.290 nan 0.000 0.493 267 D N -0.594 119.793 120.400 -0.022 0.000 2.160 267 D HA -0.179 4.460 4.640 -0.002 0.000 0.189 267 D C 2.505 178.795 176.300 -0.016 0.000 1.003 267 D CA 2.317 56.304 54.000 -0.020 0.000 0.846 267 D CB -0.285 40.506 40.800 -0.014 0.000 0.949 267 D HN 0.298 nan 8.370 nan 0.000 0.446 268 T N -1.071 113.479 114.554 -0.007 0.000 2.777 268 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 268 T C 1.961 176.659 174.700 -0.004 0.000 1.040 268 T CA 1.760 63.859 62.100 -0.001 0.000 1.141 268 T CB -0.582 68.291 68.868 0.008 0.000 0.868 268 T HN 0.179 nan 8.240 nan 0.000 0.444 269 T N 1.898 116.449 114.554 -0.005 0.000 2.821 269 T HA 0.022 4.371 4.350 -0.002 0.000 0.267 269 T C 2.393 177.031 174.700 -0.104 0.000 1.046 269 T CA 1.055 63.136 62.100 -0.032 0.000 1.139 269 T CB -0.454 68.413 68.868 -0.002 0.000 0.871 269 T HN 0.425 nan 8.240 nan 0.000 0.454 270 A N 2.005 124.783 122.820 -0.070 0.000 1.877 270 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 270 A C 2.097 179.645 177.584 -0.059 0.000 1.186 270 A CA 1.713 53.708 52.037 -0.069 0.000 0.620 270 A CB -0.704 18.269 19.000 -0.045 0.000 0.822 270 A HN 0.334 nan 8.150 nan 0.000 0.443 271 D N 0.167 120.544 120.400 -0.039 0.000 2.126 271 D HA -0.185 4.454 4.640 -0.002 0.000 0.190 271 D C 1.959 178.240 176.300 -0.031 0.000 1.001 271 D CA 1.710 55.694 54.000 -0.027 0.000 0.841 271 D CB -0.300 40.492 40.800 -0.014 0.000 0.949 271 D HN 0.502 nan 8.370 nan 0.000 0.446 272 K N 0.235 120.616 120.400 -0.031 0.000 2.002 272 K HA -0.105 4.214 4.320 -0.002 0.000 0.209 272 K C 2.270 178.833 176.600 -0.061 0.000 1.048 272 K CA 0.606 56.884 56.287 -0.015 0.000 0.930 272 K CB -0.183 32.349 32.500 0.053 0.000 0.714 272 K HN 0.146 nan 8.250 nan 0.000 0.438 273 I N 1.838 122.310 120.570 -0.164 0.000 2.145 273 I HA -0.296 3.873 4.170 -0.002 0.000 0.244 273 I C 2.468 178.519 176.117 -0.109 0.000 1.075 273 I CA 1.505 62.689 61.300 -0.193 0.000 1.332 273 I CB -1.043 36.831 38.000 -0.210 0.000 1.033 273 I HN 0.192 nan 8.210 nan 0.000 0.410 274 L N 0.107 121.283 121.223 -0.078 0.000 2.012 274 L HA -0.247 4.091 4.340 -0.002 0.000 0.210 274 L C 2.577 179.420 176.870 -0.044 0.000 1.073 274 L CA 1.545 56.353 54.840 -0.054 0.000 0.748 274 L CB -0.522 41.518 42.059 -0.033 0.000 0.891 274 L HN 0.290 nan 8.230 nan 0.000 0.431 275 E N -0.324 119.857 120.200 -0.033 0.000 2.028 275 E HA -0.204 4.144 4.350 -0.002 0.000 0.191 275 E C 2.288 178.875 176.600 -0.021 0.000 0.988 275 E CA 0.749 57.136 56.400 -0.021 0.000 0.799 275 E CB 0.044 29.738 29.700 -0.011 0.000 0.755 275 E HN 0.246 nan 8.360 nan 0.000 0.447 276 L N 0.476 121.688 121.223 -0.019 0.000 2.013 276 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 276 L C 2.290 179.142 176.870 -0.029 0.000 1.073 276 L CA 1.975 56.809 54.840 -0.010 0.000 0.753 276 L CB -1.210 40.856 42.059 0.012 0.000 0.890 276 L HN 0.131 nan 8.230 nan 0.000 0.432 277 A N -1.411 121.375 122.820 -0.057 0.000 2.208 277 A HA 0.293 4.612 4.320 -0.002 0.000 0.209 277 A C 1.523 179.073 177.584 -0.057 0.000 1.161 277 A CA 0.752 52.744 52.037 -0.076 0.000 0.782 277 A CB -0.460 18.461 19.000 -0.132 0.000 0.816 277 A HN 0.573 nan 8.150 nan 0.000 0.477 278 G N -0.481 108.294 108.800 -0.042 0.000 2.314 278 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.292 278 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.292 278 G C -0.213 174.667 174.900 -0.034 0.000 1.059 278 G CA 0.623 45.704 45.100 -0.032 0.000 0.982 278 G HN 0.551 nan 8.290 nan 0.000 0.505 279 L N -1.503 119.698 121.223 -0.036 0.000 2.323 279 L HA 0.687 5.026 4.340 -0.002 0.000 0.265 279 L C 0.402 177.259 176.870 -0.022 0.000 1.012 279 L CA -1.215 53.605 54.840 -0.032 0.000 0.820 279 L CB 1.947 43.982 42.059 -0.040 0.000 1.334 279 L HN 0.005 nan 8.230 nan 0.000 0.427 280 K N 1.398 121.789 120.400 -0.015 0.000 2.185 280 K HA 0.319 4.638 4.320 -0.002 0.000 0.269 280 K C -1.791 174.808 176.600 -0.002 0.000 0.987 280 K CA -1.626 54.656 56.287 -0.009 0.000 0.865 280 K CB 1.975 34.470 32.500 -0.007 0.000 1.090 280 K HN 0.185 nan 8.250 nan 0.000 0.450 281 P HA -0.202 nan 4.420 nan 0.000 0.216 281 P C 0.337 177.646 177.300 0.015 0.000 1.157 281 P CA 1.380 64.485 63.100 0.008 0.000 0.880 281 P CB 0.259 31.961 31.700 0.003 0.000 0.791 282 N N -0.609 118.097 118.700 0.011 0.000 2.309 282 N HA -0.097 4.642 4.740 -0.002 0.000 0.182 282 N C 0.824 176.343 175.510 0.014 0.000 1.018 282 N CA 0.611 53.669 53.050 0.014 0.000 0.876 282 N CB -0.577 37.915 38.487 0.009 0.000 0.972 282 N HN 0.268 nan 8.380 nan 0.000 0.434 283 K N 1.767 122.171 120.400 0.007 0.000 2.485 283 K HA -0.018 4.301 4.320 -0.002 0.000 0.277 283 K C -0.321 176.281 176.600 0.004 0.000 0.990 283 K CA 0.260 56.547 56.287 0.000 0.000 0.994 283 K CB 0.488 32.983 32.500 -0.009 0.000 0.906 283 K HN -0.073 nan 8.250 nan 0.000 0.488 284 K N 3.103 123.501 120.400 -0.003 0.000 2.258 284 K HA 0.053 4.372 4.320 -0.002 0.000 0.284 284 K C 1.209 177.785 176.600 -0.040 0.000 1.051 284 K CA -0.575 55.709 56.287 -0.004 0.000 0.923 284 K CB 1.313 33.812 32.500 -0.001 0.000 1.046 284 K HN 0.400 nan 8.250 nan 0.000 0.474 285 V N 3.919 123.793 119.914 -0.066 0.000 2.370 285 V HA -0.362 3.757 4.120 -0.002 0.000 0.252 285 V C 2.051 178.042 176.094 -0.171 0.000 1.068 285 V CA 2.057 64.248 62.300 -0.182 0.000 1.061 285 V CB -0.908 30.681 31.823 -0.390 0.000 0.656 285 V HN 0.825 nan 8.190 nan 0.000 0.455 286 K N 0.698 121.026 120.400 -0.119 0.000 2.281 286 K HA -0.154 4.165 4.320 -0.002 0.000 0.203 286 K C 1.173 177.730 176.600 -0.072 0.000 1.046 286 K CA 1.793 58.023 56.287 -0.095 0.000 0.938 286 K CB -0.383 32.076 32.500 -0.068 0.000 0.737 286 K HN 0.396 nan 8.250 nan 0.000 0.458 287 N N 0.964 119.626 118.700 -0.064 0.000 2.327 287 N HA 0.184 4.923 4.740 -0.002 0.000 0.231 287 N C -0.290 175.191 175.510 -0.049 0.000 1.130 287 N CA -0.007 53.014 53.050 -0.047 0.000 0.845 287 N CB 0.126 38.592 38.487 -0.034 0.000 1.073 287 N HN 0.183 nan 8.380 nan 0.000 0.496 288 L N -0.142 121.042 121.223 -0.065 0.000 2.475 288 L HA 0.203 4.542 4.340 -0.002 0.000 0.250 288 L C 1.121 177.965 176.870 -0.043 0.000 1.224 288 L CA 0.112 54.917 54.840 -0.059 0.000 0.821 288 L CB 0.651 42.663 42.059 -0.078 0.000 1.141 288 L HN 0.108 nan 8.230 nan 0.000 0.494 289 T N -2.562 111.970 114.554 -0.036 0.000 2.906 289 T HA 0.226 4.575 4.350 -0.002 0.000 0.295 289 T C 0.273 174.959 174.700 -0.023 0.000 1.075 289 T CA -0.714 61.370 62.100 -0.026 0.000 1.005 289 T CB 1.648 70.502 68.868 -0.023 0.000 1.136 289 T HN 0.495 nan 8.240 nan 0.000 0.498 290 E N 0.322 120.513 120.200 -0.015 0.000 2.527 290 E HA 0.042 4.391 4.350 -0.002 0.000 0.204 290 E C 1.187 177.781 176.600 -0.011 0.000 1.132 290 E CA 0.500 56.895 56.400 -0.009 0.000 0.905 290 E CB 0.089 29.788 29.700 -0.002 0.000 0.875 290 E HN 0.603 nan 8.360 nan 0.000 0.548 291 E N -0.750 119.440 120.200 -0.018 0.000 2.414 291 E HA 0.025 4.374 4.350 -0.002 0.000 0.208 291 E C 1.062 177.644 176.600 -0.031 0.000 0.820 291 E CA 0.159 56.547 56.400 -0.020 0.000 1.143 291 E CB 0.387 30.077 29.700 -0.016 0.000 1.150 291 E HN 0.271 nan 8.360 nan 0.000 0.540 292 E N 0.722 120.901 120.200 -0.036 0.000 2.107 292 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 292 E C 2.184 178.744 176.600 -0.066 0.000 0.982 292 E CA 0.751 57.122 56.400 -0.049 0.000 0.809 292 E CB 0.216 29.890 29.700 -0.045 0.000 0.756 292 E HN 0.246 nan 8.360 nan 0.000 0.459 293 I N 1.048 121.586 120.570 -0.054 0.000 2.094 293 I HA -0.254 3.915 4.170 -0.002 0.000 0.234 293 I C 2.436 178.513 176.117 -0.067 0.000 1.063 293 I CA 1.284 62.550 61.300 -0.056 0.000 1.328 293 I CB -0.770 37.217 38.000 -0.022 0.000 1.058 293 I HN 0.070 nan 8.210 nan 0.000 0.400 294 T N 0.473 115.006 114.554 -0.035 0.000 2.668 294 T HA -0.357 3.992 4.350 -0.002 0.000 0.265 294 T C 1.991 176.659 174.700 -0.054 0.000 1.041 294 T CA 2.032 64.117 62.100 -0.026 0.000 1.160 294 T CB -0.538 68.322 68.868 -0.013 0.000 0.857 294 T HN 0.285 nan 8.240 nan 0.000 0.455 295 R N 0.098 120.555 120.500 -0.070 0.000 2.081 295 R HA 0.040 4.379 4.340 -0.002 0.000 0.235 295 R C 2.589 178.788 176.300 -0.169 0.000 1.131 295 R CA 1.079 57.126 56.100 -0.089 0.000 0.960 295 R CB -0.442 29.812 30.300 -0.076 0.000 0.856 295 R HN 0.385 nan 8.270 nan 0.000 0.436 296 L N 0.146 121.219 121.223 -0.250 0.000 2.017 296 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 296 L C 2.264 178.701 176.870 -0.722 0.000 1.073 296 L CA 1.400 55.921 54.840 -0.532 0.000 0.745 296 L CB -0.274 41.468 42.059 -0.527 0.000 0.894 296 L HN 0.139 nan 8.230 nan 0.000 0.432 297 V N -0.111 119.586 119.914 -0.363 0.000 2.295 297 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 297 V C 2.317 178.420 176.094 0.015 0.000 1.049 297 V CA 1.928 64.165 62.300 -0.106 0.000 1.024 297 V CB -0.511 31.334 31.823 0.037 0.000 0.648 297 V HN 0.483 nan 8.190 nan 0.000 0.447 298 E N -0.254 119.939 120.200 -0.011 0.000 2.110 298 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 298 E C 2.274 178.914 176.600 0.066 0.000 0.988 298 E CA 1.757 58.184 56.400 0.045 0.000 0.804 298 E CB -0.276 29.436 29.700 0.020 0.000 0.745 298 E HN 0.584 nan 8.360 nan 0.000 0.458 299 T N 0.890 115.433 114.554 -0.020 0.000 2.708 299 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 299 T C 1.437 176.251 174.700 0.191 0.000 1.037 299 T CA 0.873 62.984 62.100 0.017 0.000 1.146 299 T CB -0.255 68.544 68.868 -0.115 0.000 0.865 299 T HN 0.055 nan 8.240 nan 0.000 0.435 300 F N 2.125 122.127 119.950 0.087 0.000 2.043 300 F HA -0.066 4.460 4.527 -0.002 0.000 0.297 300 F C 2.329 178.330 175.800 0.334 0.000 1.121 300 F CA 0.833 58.931 58.000 0.162 0.000 1.199 300 F CB -0.777 38.235 39.000 0.019 0.000 0.968 300 F HN 0.029 nan 8.300 nan 0.000 0.478 301 K N 0.367 121.067 120.400 0.500 0.000 2.281 301 K HA -0.144 4.175 4.320 -0.002 0.000 0.203 301 K C 1.614 178.464 176.600 0.415 0.000 1.046 301 K CA 1.075 57.639 56.287 0.462 0.000 0.938 301 K CB -0.349 32.318 32.500 0.278 0.000 0.737 301 K HN 0.341 nan 8.250 nan 0.000 0.458 302 K N -0.670 119.932 120.400 0.336 0.000 2.358 302 K HA 0.049 4.368 4.320 -0.002 0.000 0.200 302 K C -0.179 176.559 176.600 0.230 0.000 1.030 302 K CA -0.297 56.133 56.287 0.237 0.000 1.097 302 K CB 0.372 32.958 32.500 0.144 0.000 0.862 302 K HN -0.039 nan 8.250 nan 0.000 0.534 303 Y N 2.016 122.388 120.300 0.119 0.000 2.304 303 Y HA 0.017 4.566 4.550 -0.002 0.000 0.328 303 Y C 0.406 176.246 175.900 -0.100 0.000 1.123 303 Y CA 0.205 58.220 58.100 -0.142 0.000 1.218 303 Y CB 0.768 38.929 38.460 -0.498 0.000 1.207 303 Y HN 0.034 nan 8.280 nan 0.000 0.495 304 E N 2.997 122.856 120.200 -0.569 0.000 2.558 304 E HA 0.089 4.438 4.350 -0.002 0.000 0.205 304 E C -0.647 175.719 176.600 -0.390 0.000 1.006 304 E CA 0.153 56.399 56.400 -0.258 0.000 0.961 304 E CB 0.532 30.140 29.700 -0.154 0.000 1.044 304 E HN 0.646 nan 8.360 nan 0.000 0.465 305 D N 0.497 120.384 120.400 -0.856 0.000 2.623 305 D HA 0.114 4.753 4.640 -0.002 0.000 0.252 305 D C -0.420 175.838 176.300 -0.071 0.000 1.294 305 D CA -0.111 53.613 54.000 -0.461 0.000 0.824 305 D CB 0.181 40.646 40.800 -0.558 0.000 1.070 305 D HN -0.006 nan 8.370 nan 0.000 0.487 306 F N 1.408 121.433 119.950 0.126 0.000 2.371 306 F HA 0.324 4.850 4.527 -0.002 0.000 0.329 306 F C 1.549 177.432 175.800 0.138 0.000 1.107 306 F CA -0.714 57.347 58.000 0.102 0.000 1.137 306 F CB 0.734 39.694 39.000 -0.068 0.000 1.214 306 F HN -0.429 nan 8.300 nan 0.000 0.536 307 R N 0.636 121.346 120.500 0.349 0.000 2.641 307 R HA 0.282 4.621 4.340 -0.002 0.000 0.269 307 R C 0.088 176.563 176.300 0.292 0.000 1.074 307 R CA -0.516 55.726 56.100 0.237 0.000 1.133 307 R CB 0.378 30.769 30.300 0.152 0.000 1.029 307 R HN 0.572 nan 8.270 nan 0.000 0.488 308 S N 2.684 118.477 115.700 0.155 0.000 2.563 308 S HA 0.044 4.513 4.470 -0.002 0.000 0.284 308 S C -2.092 172.492 174.600 -0.026 0.000 1.331 308 S CA -0.814 57.415 58.200 0.049 0.000 1.047 308 S CB 0.258 63.466 63.200 0.012 0.000 0.859 308 S HN 0.379 nan 8.310 nan 0.000 0.514 309 P HA 0.004 nan 4.420 nan 0.000 0.260 309 P C -0.198 177.075 177.300 -0.046 0.000 1.172 309 P CA 0.232 63.212 63.100 -0.201 0.000 0.760 309 P CB 0.285 31.817 31.700 -0.279 0.000 0.773 310 S N 3.108 118.811 115.700 0.006 0.000 2.563 310 S HA 0.182 4.651 4.470 -0.002 0.000 0.284 310 S C 1.247 175.846 174.600 -0.001 0.000 1.331 310 S CA 0.163 58.366 58.200 0.005 0.000 1.047 310 S CB -0.006 63.201 63.200 0.012 0.000 0.859 310 S HN 0.472 nan 8.310 nan 0.000 0.514 311 A N 3.212 126.028 122.820 -0.006 0.000 2.348 311 A HA 0.226 4.545 4.320 -0.002 0.000 0.224 311 A C 1.299 178.885 177.584 0.004 0.000 1.227 311 A CA 0.034 52.069 52.037 -0.004 0.000 0.885 311 A CB -0.179 18.808 19.000 -0.021 0.000 0.933 311 A HN 0.821 nan 8.150 nan 0.000 0.506 312 D N 0.858 121.261 120.400 0.004 0.000 2.265 312 D HA -0.126 4.512 4.640 -0.002 0.000 0.208 312 D C 2.053 178.358 176.300 0.009 0.000 0.977 312 D CA 1.692 55.693 54.000 0.003 0.000 0.871 312 D CB -0.124 40.676 40.800 0.000 0.000 0.925 312 D HN 0.574 nan 8.370 nan 0.000 0.485 313 S N -0.720 114.991 115.700 0.019 0.000 2.603 313 S HA 0.078 4.547 4.470 -0.002 0.000 0.220 313 S C 0.900 175.521 174.600 0.035 0.000 0.967 313 S CA -0.135 58.082 58.200 0.029 0.000 0.920 313 S CB -0.023 63.203 63.200 0.044 0.000 0.773 313 S HN 0.102 nan 8.310 nan 0.000 0.529 314 L N 0.732 121.974 121.223 0.032 0.000 2.331 314 L HA 0.714 5.053 4.340 -0.002 0.000 0.268 314 L C 0.006 176.898 176.870 0.037 0.000 1.015 314 L CA -0.753 54.112 54.840 0.042 0.000 0.807 314 L CB 1.735 43.821 42.059 0.044 0.000 1.293 314 L HN 0.133 nan 8.230 nan 0.000 0.451 315 S N 0.608 116.344 115.700 0.059 0.000 2.668 315 S HA 0.559 5.027 4.470 -0.002 0.000 0.277 315 S C -0.806 173.857 174.600 0.106 0.000 1.170 315 S CA -0.673 57.560 58.200 0.055 0.000 0.994 315 S CB 1.284 64.507 63.200 0.038 0.000 1.051 315 S HN 0.417 nan 8.310 nan 0.000 0.484 316 V N 4.090 124.055 119.914 0.085 0.000 2.997 316 V HA 0.617 4.735 4.120 -0.002 0.000 0.311 316 V C 1.288 177.417 176.094 0.058 0.000 1.066 316 V CA -0.461 61.914 62.300 0.126 0.000 1.039 316 V CB 0.751 32.624 31.823 0.084 0.000 1.081 316 V HN 0.899 nan 8.190 nan 0.000 0.467 317 I N 1.463 122.040 120.570 0.011 0.000 2.333 317 I HA 0.371 4.540 4.170 -0.002 0.000 0.246 317 I C 1.329 177.431 176.117 -0.026 0.000 1.106 317 I CA 1.650 62.909 61.300 -0.069 0.000 1.411 317 I CB -0.486 37.387 38.000 -0.212 0.000 1.082 317 I HN 1.187 nan 8.210 nan 0.000 0.420 318 G N 0.837 109.631 108.800 -0.010 0.000 2.784 318 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.686 318 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.686 318 G C 0.073 174.961 174.900 -0.020 0.000 1.156 318 G CA -0.431 44.663 45.100 -0.010 0.000 0.757 318 G HN 0.265 nan 8.290 nan 0.000 0.642 319 E N 0.284 120.475 120.200 -0.015 0.000 2.085 319 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 319 E C 2.271 178.850 176.600 -0.034 0.000 0.994 319 E CA 1.887 58.273 56.400 -0.023 0.000 0.801 319 E CB -0.005 29.685 29.700 -0.017 0.000 0.743 319 E HN 0.732 nan 8.360 nan 0.000 0.453 320 D N 0.888 121.271 120.400 -0.029 0.000 2.097 320 D HA -0.201 4.438 4.640 -0.002 0.000 0.195 320 D C 2.013 178.291 176.300 -0.036 0.000 0.989 320 D CA 1.086 55.067 54.000 -0.032 0.000 0.827 320 D CB -0.657 40.129 40.800 -0.023 0.000 0.966 320 D HN 0.250 nan 8.370 nan 0.000 0.456 321 L N -0.113 121.092 121.223 -0.031 0.000 2.109 321 L HA -0.006 4.333 4.340 -0.002 0.000 0.207 321 L C 2.834 179.662 176.870 -0.070 0.000 1.086 321 L CA 0.515 55.336 54.840 -0.032 0.000 0.760 321 L CB -0.307 41.758 42.059 0.009 0.000 0.910 321 L HN -0.031 nan 8.230 nan 0.000 0.437 322 I N -0.011 120.513 120.570 -0.076 0.000 2.179 322 I HA -0.287 3.881 4.170 -0.002 0.000 0.242 322 I C 2.489 178.563 176.117 -0.073 0.000 1.088 322 I CA 1.471 62.717 61.300 -0.089 0.000 1.357 322 I CB -0.241 37.716 38.000 -0.072 0.000 1.051 322 I HN 0.301 nan 8.210 nan 0.000 0.409 323 E N 0.613 120.769 120.200 -0.073 0.000 2.077 323 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 323 E C 2.339 178.894 176.600 -0.074 0.000 0.989 323 E CA 0.956 57.304 56.400 -0.086 0.000 0.800 323 E CB -0.131 29.508 29.700 -0.101 0.000 0.746 323 E HN 0.450 nan 8.360 nan 0.000 0.452 324 L N 0.760 121.941 121.223 -0.069 0.000 1.990 324 L HA -0.178 4.161 4.340 -0.002 0.000 0.213 324 L C 2.414 179.228 176.870 -0.093 0.000 1.072 324 L CA 1.991 56.789 54.840 -0.070 0.000 0.755 324 L CB -0.829 41.193 42.059 -0.062 0.000 0.889 324 L HN 0.230 nan 8.230 nan 0.000 0.432 325 G N -0.297 108.432 108.800 -0.118 0.000 2.421 325 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 325 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 325 G C 1.592 176.447 174.900 -0.076 0.000 1.171 325 G CA 0.741 45.742 45.100 -0.164 0.000 0.775 325 G HN 0.349 nan 8.290 nan 0.000 0.543 326 L N 0.042 121.274 121.223 0.015 0.000 2.012 326 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 326 L C 3.020 179.978 176.870 0.146 0.000 1.073 326 L CA 1.565 56.512 54.840 0.178 0.000 0.748 326 L CB -0.382 41.734 42.059 0.094 0.000 0.891 326 L HN 0.208 nan 8.230 nan 0.000 0.431 327 K N -0.159 120.256 120.400 0.024 0.000 2.002 327 K HA -0.152 4.167 4.320 -0.002 0.000 0.209 327 K C 2.194 178.794 176.600 -0.000 0.000 1.048 327 K CA 1.099 57.391 56.287 0.008 0.000 0.930 327 K CB -0.086 32.395 32.500 -0.031 0.000 0.714 327 K HN 0.137 nan 8.250 nan 0.000 0.438 328 K N 0.608 120.981 120.400 -0.045 0.000 2.097 328 K HA -0.082 4.237 4.320 -0.002 0.000 0.205 328 K C 2.109 178.656 176.600 -0.089 0.000 1.050 328 K CA 1.149 57.399 56.287 -0.062 0.000 0.938 328 K CB -0.155 32.290 32.500 -0.092 0.000 0.718 328 K HN 0.105 nan 8.250 nan 0.000 0.442 329 I N -0.688 119.781 120.570 -0.170 0.000 2.703 329 I HA -0.095 4.074 4.170 -0.002 0.000 0.259 329 I C 1.423 177.278 176.117 -0.437 0.000 1.151 329 I CA 0.879 61.983 61.300 -0.327 0.000 1.470 329 I CB 0.039 37.741 38.000 -0.498 0.000 1.112 329 I HN -0.071 nan 8.210 nan 0.000 0.437 330 F N -0.442 119.501 119.950 -0.013 0.000 2.731 330 F HA 0.235 4.761 4.527 -0.002 0.000 0.298 330 F C 0.946 176.735 175.800 -0.019 0.000 1.106 330 F CA -0.450 57.540 58.000 -0.016 0.000 1.329 330 F CB -0.630 38.355 39.000 -0.024 0.000 1.100 330 F HN -0.011 nan 8.300 nan 0.000 0.592 331 N N 1.238 120.005 118.700 0.112 0.000 2.678 331 N HA -0.160 4.579 4.740 -0.002 0.000 0.268 331 N C -2.722 172.836 175.510 0.080 0.000 1.010 331 N CA 0.049 53.141 53.050 0.071 0.000 0.784 331 N CB -0.467 38.047 38.487 0.045 0.000 0.905 331 N HN 0.108 nan 8.380 nan 0.000 0.552 332 P HA 0.240 nan 4.420 nan 0.000 0.279 332 P C -0.018 177.322 177.300 0.067 0.000 1.276 332 P CA -0.285 62.851 63.100 0.060 0.000 0.801 332 P CB 0.806 32.531 31.700 0.041 0.000 1.127 333 D N -1.228 119.238 120.400 0.110 0.000 2.234 333 D HA 0.065 4.704 4.640 -0.002 0.000 0.205 333 D C 0.137 176.495 176.300 0.098 0.000 0.962 333 D CA 1.372 55.469 54.000 0.162 0.000 0.855 333 D CB -0.026 40.958 40.800 0.306 0.000 0.951 333 D HN 0.295 nan 8.370 nan 0.000 0.500 334 F N -0.177 119.668 119.950 -0.175 0.000 2.608 334 F HA 0.545 5.071 4.527 -0.002 0.000 0.309 334 F C -1.764 173.929 175.800 -0.179 0.000 1.103 334 F CA -0.946 56.819 58.000 -0.392 0.000 0.954 334 F CB 1.535 39.843 39.000 -1.155 0.000 1.267 334 F HN -0.171 nan 8.300 nan 0.000 0.444 335 A N 3.350 125.515 122.820 -1.091 0.000 2.539 335 A HA 1.029 5.348 4.320 -0.002 0.000 0.296 335 A C -1.795 175.148 177.584 -1.067 0.000 1.073 335 A CA -0.165 51.379 52.037 -0.822 0.000 0.700 335 A CB 1.513 20.305 19.000 -0.345 0.000 1.296 335 A HN 1.900 nan 8.150 nan 0.000 0.405 336 A N 0.162 122.633 122.820 -0.582 0.000 2.610 336 A HA 0.963 5.282 4.320 -0.002 0.000 0.291 336 A C -0.439 177.068 177.584 -0.130 0.000 1.086 336 A CA 0.173 52.014 52.037 -0.327 0.000 0.677 336 A CB 1.114 20.016 19.000 -0.163 0.000 1.278 336 A HN 2.528 nan 8.150 nan 0.000 0.414 337 S N -0.496 115.164 115.700 -0.066 0.000 2.596 337 S HA 0.820 5.289 4.470 -0.002 0.000 0.270 337 S C -1.293 173.304 174.600 -0.004 0.000 1.155 337 S CA -0.500 57.683 58.200 -0.027 0.000 0.827 337 S CB 1.370 64.546 63.200 -0.039 0.000 1.130 337 S HN 2.074 nan 8.310 nan 0.000 0.467 338 I N 0.652 121.228 120.570 0.010 0.000 2.656 338 I HA 0.613 4.782 4.170 -0.002 0.000 0.292 338 I C -1.199 174.930 176.117 0.020 0.000 1.144 338 I CA 0.085 61.393 61.300 0.013 0.000 1.038 338 I CB 2.364 40.374 38.000 0.016 0.000 1.244 338 I HN 0.835 nan 8.210 nan 0.000 0.420 339 T N 6.876 121.439 114.554 0.015 0.000 2.788 339 T HA 0.469 4.818 4.350 -0.002 0.000 0.296 339 T C 0.089 174.794 174.700 0.008 0.000 1.009 339 T CA -0.543 61.569 62.100 0.021 0.000 0.949 339 T CB 0.477 69.356 68.868 0.018 0.000 0.946 339 T HN 0.404 nan 8.240 nan 0.000 0.453 340 R N 2.369 122.872 120.500 0.005 0.000 2.615 340 R HA 0.283 4.622 4.340 -0.002 0.000 0.270 340 R C 0.428 176.706 176.300 -0.037 0.000 1.081 340 R CA -0.509 55.582 56.100 -0.015 0.000 1.154 340 R CB 0.888 31.179 30.300 -0.015 0.000 1.063 340 R HN 0.527 nan 8.270 nan 0.000 0.519 341 K N 2.274 122.644 120.400 -0.050 0.000 2.319 341 K HA 0.111 4.430 4.320 -0.002 0.000 0.265 341 K C -2.120 174.408 176.600 -0.120 0.000 1.000 341 K CA -1.226 55.021 56.287 -0.067 0.000 0.943 341 K CB 0.013 32.479 32.500 -0.058 0.000 0.950 341 K HN 0.292 nan 8.250 nan 0.000 0.485 342 P HA 0.024 nan 4.420 nan 0.000 0.268 342 P C -0.577 176.542 177.300 -0.302 0.000 1.205 342 P CA 0.182 63.159 63.100 -0.204 0.000 0.771 342 P CB 0.665 32.288 31.700 -0.128 0.000 0.858 343 K N 1.015 121.064 120.400 -0.585 0.000 2.246 343 K HA 0.916 5.235 4.320 -0.002 0.000 0.239 343 K C -0.676 175.598 176.600 -0.543 0.000 1.089 343 K CA -0.900 54.991 56.287 -0.660 0.000 0.892 343 K CB 1.845 33.692 32.500 -1.088 0.000 1.334 343 K HN 0.460 nan 8.250 nan 0.000 0.507 344 A N 0.226 122.924 122.820 -0.204 0.000 2.572 344 A HA 0.708 5.027 4.320 -0.002 0.000 0.295 344 A C -2.058 175.813 177.584 0.478 0.000 1.072 344 A CA -0.723 51.408 52.037 0.157 0.000 0.691 344 A CB 1.348 20.360 19.000 0.021 0.000 1.291 344 A HN 0.731 nan 8.150 nan 0.000 0.404 345 Y N -0.422 120.045 120.300 0.279 0.000 2.436 345 Y HA 0.553 5.102 4.550 -0.002 0.000 0.327 345 Y C -0.019 175.948 175.900 0.111 0.000 1.138 345 Y CA -0.630 57.567 58.100 0.162 0.000 1.042 345 Y CB 1.133 39.664 38.460 0.119 0.000 1.302 345 Y HN 0.892 nan 8.280 nan 0.000 0.439 346 Q N 3.847 123.530 119.800 -0.195 0.000 2.453 346 Q HA -0.230 4.109 4.340 -0.002 0.000 0.294 346 Q C 1.113 177.047 176.000 -0.109 0.000 1.295 346 Q CA 1.570 57.239 55.803 -0.222 0.000 0.853 346 Q CB -1.618 26.909 28.738 -0.352 0.000 1.193 346 Q HN 1.891 nan 8.270 nan 0.000 0.461 347 G N -0.992 107.767 108.800 -0.068 0.000 2.176 347 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.253 347 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.253 347 G C -0.209 174.470 174.900 -0.368 0.000 0.979 347 G CA 0.334 45.375 45.100 -0.098 0.000 0.641 347 G HN 0.575 nan 8.290 nan 0.000 0.530 348 H N 0.379 119.354 119.070 -0.159 0.000 2.637 348 H HA 0.412 4.967 4.556 -0.002 0.000 0.363 348 H C -2.564 172.790 175.328 0.042 0.000 1.131 348 H CA -1.412 54.588 56.048 -0.081 0.000 1.183 348 H CB 2.672 32.354 29.762 -0.134 0.000 1.637 348 H HN 0.128 nan 8.280 nan 0.000 0.531 349 P HA 0.177 nan 4.420 nan 0.000 0.277 349 P C -0.810 176.657 177.300 0.278 0.000 1.240 349 P CA -0.214 62.963 63.100 0.129 0.000 0.798 349 P CB 0.652 32.378 31.700 0.044 0.000 0.979 350 F N -0.043 119.950 119.950 0.071 0.000 2.631 350 F HA 0.776 5.302 4.527 -0.002 0.000 0.308 350 F C -1.688 174.109 175.800 -0.004 0.000 1.097 350 F CA -1.293 56.728 58.000 0.035 0.000 0.952 350 F CB 1.183 40.211 39.000 0.048 0.000 1.307 350 F HN 0.067 nan 8.300 nan 0.000 0.450 351 I N 2.877 123.504 120.570 0.096 0.000 2.686 351 I HA 0.561 4.730 4.170 -0.002 0.000 0.295 351 I C -1.231 174.927 176.117 0.068 0.000 1.114 351 I CA -1.294 60.001 61.300 -0.010 0.000 1.038 351 I CB 2.379 40.368 38.000 -0.018 0.000 1.238 351 I HN 0.546 nan 8.210 nan 0.000 0.420 352 V N 4.982 124.935 119.914 0.066 0.000 2.513 352 V HA 0.442 4.561 4.120 -0.002 0.000 0.299 352 V C -0.285 175.841 176.094 0.054 0.000 1.035 352 V CA -0.579 61.759 62.300 0.064 0.000 0.889 352 V CB 1.801 33.683 31.823 0.099 0.000 0.988 352 V HN 0.696 nan 8.190 nan 0.000 0.440 353 E N 2.538 122.788 120.200 0.083 0.000 2.277 353 E HA 0.857 5.206 4.350 -0.002 0.000 0.266 353 E C -0.665 175.998 176.600 0.106 0.000 0.901 353 E CA -0.812 55.649 56.400 0.101 0.000 0.782 353 E CB 2.627 32.419 29.700 0.154 0.000 1.228 353 E HN 0.803 nan 8.360 nan 0.000 0.424 354 A N 0.949 123.815 122.820 0.076 0.000 2.556 354 A HA 0.895 5.214 4.320 -0.002 0.000 0.294 354 A C -0.791 176.826 177.584 0.056 0.000 1.091 354 A CA -0.332 51.752 52.037 0.078 0.000 0.704 354 A CB 2.176 21.215 19.000 0.064 0.000 1.300 354 A HN 0.613 nan 8.150 nan 0.000 0.406 355 G N -1.076 107.760 108.800 0.061 0.000 2.718 355 G HA2 0.680 4.639 3.960 -0.002 0.000 0.295 355 G HA3 0.680 4.639 3.960 -0.002 0.000 0.295 355 G C -1.876 173.043 174.900 0.032 0.000 1.421 355 G CA -0.162 44.955 45.100 0.028 0.000 0.902 355 G HN 1.775 nan 8.290 nan 0.000 0.501 356 V N 0.001 119.918 119.914 0.006 0.000 2.841 356 V HA 0.907 5.026 4.120 -0.002 0.000 0.310 356 V C -0.656 175.415 176.094 -0.038 0.000 1.090 356 V CA -0.183 62.126 62.300 0.015 0.000 0.930 356 V CB 1.758 33.646 31.823 0.110 0.000 1.014 356 V HN 1.785 nan 8.190 nan 0.000 0.425 357 A N 5.695 128.487 122.820 -0.047 0.000 2.393 357 A HA 0.908 5.227 4.320 -0.002 0.000 0.306 357 A C -1.592 176.028 177.584 0.061 0.000 1.050 357 A CA -0.467 51.542 52.037 -0.045 0.000 0.724 357 A CB 1.458 20.386 19.000 -0.121 0.000 1.248 357 A HN 1.236 nan 8.150 nan 0.000 0.424 358 F N 1.965 121.909 119.950 -0.010 0.000 2.556 358 F HA 0.622 5.148 4.527 -0.002 0.000 0.314 358 F C 0.626 176.462 175.800 0.060 0.000 1.106 358 F CA 0.972 58.997 58.000 0.042 0.000 0.911 358 F CB 1.815 40.896 39.000 0.136 0.000 1.190 358 F HN 1.681 nan 8.300 nan 0.000 0.448 359 G N 2.839 111.260 108.800 -0.631 0.000 2.593 359 G HA2 0.325 4.284 3.960 -0.002 0.000 0.237 359 G HA3 0.325 4.284 3.960 -0.002 0.000 0.237 359 G C 0.596 175.429 174.900 -0.112 0.000 1.312 359 G CA 0.040 44.922 45.100 -0.363 0.000 0.896 359 G HN 2.370 nan 8.290 nan 0.000 0.574 360 G N -1.668 107.122 108.800 -0.015 0.000 2.583 360 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.292 360 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.292 360 G C 1.388 176.288 174.900 0.001 0.000 1.203 360 G CA 1.518 46.630 45.100 0.019 0.000 0.987 360 G HN 2.172 nan 8.290 nan 0.000 0.554 361 S N 0.499 116.215 115.700 0.025 0.000 2.603 361 S HA 0.274 4.743 4.470 -0.002 0.000 0.220 361 S C 1.231 175.851 174.600 0.033 0.000 0.967 361 S CA 0.337 58.554 58.200 0.029 0.000 0.920 361 S CB -0.196 63.029 63.200 0.043 0.000 0.773 361 S HN 0.458 nan 8.310 nan 0.000 0.529 362 I N 3.115 123.692 120.570 0.010 0.000 2.556 362 I HA 0.141 4.310 4.170 -0.002 0.000 0.284 362 I C -2.307 173.769 176.117 -0.068 0.000 1.114 362 I CA -2.341 58.951 61.300 -0.013 0.000 1.418 362 I CB 0.455 38.387 38.000 -0.112 0.000 1.394 362 I HN -0.136 nan 8.210 nan 0.000 0.552 363 P HA -0.030 nan 4.420 nan 0.000 0.264 363 P C -0.531 176.696 177.300 -0.121 0.000 1.183 363 P CA 0.020 63.078 63.100 -0.070 0.000 0.763 363 P CB 0.314 31.989 31.700 -0.042 0.000 0.807 364 V N 3.252 123.101 119.914 -0.108 0.000 2.686 364 V HA 0.647 4.766 4.120 -0.002 0.000 0.295 364 V C 1.062 177.070 176.094 -0.144 0.000 1.055 364 V CA 0.740 62.961 62.300 -0.132 0.000 1.050 364 V CB 0.629 32.399 31.823 -0.089 0.000 0.984 364 V HN 0.893 nan 8.190 nan 0.000 0.482 365 G N 2.542 111.216 108.800 -0.210 0.000 2.506 365 G HA2 0.393 4.352 3.960 -0.002 0.000 0.292 365 G HA3 0.393 4.352 3.960 -0.002 0.000 0.292 365 G C -0.174 174.532 174.900 -0.323 0.000 1.425 365 G CA -0.180 44.795 45.100 -0.209 0.000 0.788 365 G HN 0.574 nan 8.290 nan 0.000 0.490 366 E N -0.700 119.354 120.200 -0.244 0.000 2.478 366 E HA 0.121 4.470 4.350 -0.002 0.000 0.194 366 E C 0.498 176.903 176.600 -0.325 0.000 1.045 366 E CA 0.550 56.802 56.400 -0.247 0.000 0.868 366 E CB 0.125 29.774 29.700 -0.085 0.000 0.885 366 E HN 0.588 nan 8.360 nan 0.000 0.505 367 E N 0.307 120.303 120.200 -0.340 0.000 2.343 367 E HA 0.459 4.808 4.350 -0.002 0.000 0.270 367 E C -2.729 173.654 176.600 -0.361 0.000 0.895 367 E CA -2.697 53.535 56.400 -0.280 0.000 0.767 367 E CB 1.534 31.182 29.700 -0.087 0.000 1.248 367 E HN -0.173 nan 8.360 nan 0.000 0.440 368 P HA 0.176 nan 4.420 nan 0.000 0.272 368 P C -0.513 176.688 177.300 -0.166 0.000 1.230 368 P CA -0.237 62.715 63.100 -0.247 0.000 0.788 368 P CB 0.516 32.065 31.700 -0.252 0.000 0.949 369 I N 1.134 121.613 120.570 -0.152 0.000 2.416 369 I HA 0.104 4.273 4.170 -0.002 0.000 0.288 369 I C -0.100 175.991 176.117 -0.043 0.000 1.051 369 I CA -0.284 60.971 61.300 -0.073 0.000 1.375 369 I CB 0.671 38.597 38.000 -0.124 0.000 1.407 369 I HN -0.042 nan 8.210 nan 0.000 0.516 370 V N 7.902 127.859 119.914 0.071 0.000 2.370 370 V HA 0.318 4.437 4.120 -0.002 0.000 0.283 370 V C -0.244 175.911 176.094 0.101 0.000 1.023 370 V CA -0.669 61.690 62.300 0.099 0.000 0.857 370 V CB 1.434 33.370 31.823 0.188 0.000 0.985 370 V HN 0.322 nan 8.190 nan 0.000 0.443 371 L N 6.430 127.695 121.223 0.071 0.000 2.287 371 L HA 0.578 4.917 4.340 -0.002 0.000 0.287 371 L C 0.276 177.134 176.870 -0.019 0.000 1.022 371 L CA -0.230 54.617 54.840 0.011 0.000 0.814 371 L CB 1.255 43.398 42.059 0.139 0.000 1.217 371 L HN 0.558 nan 8.230 nan 0.000 0.420 372 R N 3.524 123.917 120.500 -0.177 0.000 2.460 372 R HA 0.642 4.980 4.340 -0.002 0.000 0.303 372 R C -1.425 174.686 176.300 -0.315 0.000 0.968 372 R CA -0.614 55.434 56.100 -0.088 0.000 0.889 372 R CB 1.677 31.975 30.300 -0.003 0.000 1.123 372 R HN 0.358 nan 8.270 nan 0.000 0.455 373 Y N 0.086 120.478 120.300 0.154 0.000 2.477 373 Y HA 0.612 5.161 4.550 -0.002 0.000 0.347 373 Y C -0.320 175.730 175.900 0.249 0.000 0.981 373 Y CA -0.971 57.254 58.100 0.208 0.000 1.033 373 Y CB 2.526 41.121 38.460 0.224 0.000 1.245 373 Y HN 0.631 nan 8.280 nan 0.000 0.455 374 A N 2.382 125.425 122.820 0.373 0.000 2.353 374 A HA 0.576 4.895 4.320 -0.002 0.000 0.299 374 A C -0.524 177.227 177.584 0.278 0.000 1.089 374 A CA -0.949 51.224 52.037 0.226 0.000 0.736 374 A CB 0.300 19.394 19.000 0.156 0.000 1.195 374 A HN 0.887 nan 8.150 nan 0.000 0.447 375 N N 1.748 120.597 118.700 0.249 0.000 2.714 375 N HA -0.193 4.546 4.740 -0.002 0.000 0.252 375 N C 0.098 175.809 175.510 0.335 0.000 1.014 375 N CA 1.620 54.846 53.050 0.294 0.000 0.735 375 N CB -1.188 37.395 38.487 0.161 0.000 0.924 375 N HN 0.932 nan 8.380 nan 0.000 0.540 376 K N -2.712 117.957 120.400 0.450 0.000 3.407 376 K HA -0.204 4.114 4.320 -0.002 0.000 0.312 376 K C -0.131 176.577 176.600 0.179 0.000 1.302 376 K CA 1.039 57.383 56.287 0.096 0.000 0.931 376 K CB -1.227 31.289 32.500 0.026 0.000 1.257 376 K HN 0.499 nan 8.250 nan 0.000 0.454 377 I N 1.384 122.123 120.570 0.283 0.000 2.378 377 I HA 0.240 4.409 4.170 -0.002 0.000 0.291 377 I C -2.220 174.059 176.117 0.269 0.000 0.992 377 I CA -2.633 58.821 61.300 0.257 0.000 1.154 377 I CB 1.589 39.724 38.000 0.225 0.000 1.315 377 I HN -0.264 nan 8.210 nan 0.000 0.448 378 P HA 0.034 nan 4.420 nan 0.000 0.264 378 P C -0.945 176.387 177.300 0.054 0.000 1.179 378 P CA 0.328 63.371 63.100 -0.095 0.000 0.763 378 P CB 0.376 31.991 31.700 -0.143 0.000 0.806 379 L N 4.499 125.700 121.223 -0.037 0.000 2.296 379 L HA 0.296 4.635 4.340 -0.002 0.000 0.286 379 L C 1.117 178.006 176.870 0.032 0.000 1.023 379 L CA -0.589 54.293 54.840 0.071 0.000 0.812 379 L CB 1.367 43.473 42.059 0.079 0.000 1.223 379 L HN 0.350 nan 8.230 nan 0.000 0.421 380 I N 1.629 122.260 120.570 0.101 0.000 3.194 380 I HA 0.075 4.244 4.170 -0.002 0.000 0.271 380 I C 0.606 176.585 176.117 -0.230 0.000 1.150 380 I CA 0.516 61.784 61.300 -0.054 0.000 1.440 380 I CB -0.138 37.866 38.000 0.007 0.000 1.276 380 I HN 0.367 nan 8.210 nan 0.000 0.457 381 Y N 1.793 122.056 120.300 -0.062 0.000 2.392 381 Y HA 0.201 4.750 4.550 -0.002 0.000 0.323 381 Y C 0.808 176.658 175.900 -0.084 0.000 1.291 381 Y CA -0.555 57.480 58.100 -0.109 0.000 1.345 381 Y CB 0.370 38.750 38.460 -0.133 0.000 1.320 381 Y HN 0.170 nan 8.280 nan 0.000 0.518 382 D N -0.196 120.244 120.400 0.066 0.000 2.870 382 D HA -0.243 4.396 4.640 -0.002 0.000 0.228 382 D C 1.140 177.390 176.300 -0.083 0.000 1.147 382 D CA 1.075 55.070 54.000 -0.008 0.000 0.757 382 D CB -0.989 39.835 40.800 0.040 0.000 1.091 382 D HN 0.926 nan 8.370 nan 0.000 0.429 383 E N 1.223 121.319 120.200 -0.173 0.000 2.153 383 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 383 E C 1.489 177.826 176.600 -0.438 0.000 0.988 383 E CA 0.941 57.196 56.400 -0.242 0.000 0.811 383 E CB -0.069 29.460 29.700 -0.285 0.000 0.746 383 E HN 0.266 nan 8.360 nan 0.000 0.466 384 K N 0.600 120.638 120.400 -0.604 0.000 2.365 384 K HA -0.016 4.303 4.320 -0.002 0.000 0.199 384 K C 2.002 178.455 176.600 -0.245 0.000 1.045 384 K CA 1.132 56.974 56.287 -0.741 0.000 0.962 384 K CB 0.142 32.276 32.500 -0.609 0.000 0.759 384 K HN 0.225 nan 8.250 nan 0.000 0.469 385 S N -0.231 115.393 115.700 -0.125 0.000 2.556 385 S HA 0.030 4.499 4.470 -0.002 0.000 0.216 385 S C 0.357 174.976 174.600 0.032 0.000 0.970 385 S CA -0.450 57.739 58.200 -0.018 0.000 0.912 385 S CB 0.148 63.339 63.200 -0.014 0.000 0.790 385 S HN 0.073 nan 8.310 nan 0.000 0.504 386 D N 1.412 121.842 120.400 0.049 0.000 2.341 386 D HA 0.080 4.719 4.640 -0.002 0.000 0.245 386 D C 1.168 177.536 176.300 0.115 0.000 1.106 386 D CA -0.018 54.031 54.000 0.081 0.000 0.905 386 D CB 1.946 42.805 40.800 0.098 0.000 1.202 386 D HN 0.030 nan 8.370 nan 0.000 0.426 387 V N 4.766 124.713 119.914 0.055 0.000 2.759 387 V HA -0.173 3.946 4.120 -0.002 0.000 0.256 387 V C 2.011 178.143 176.094 0.062 0.000 1.080 387 V CA 1.329 63.651 62.300 0.037 0.000 1.101 387 V CB -0.315 31.488 31.823 -0.034 0.000 0.698 387 V HN 0.540 nan 8.190 nan 0.000 0.477 388 I N -1.026 119.599 120.570 0.091 0.000 2.333 388 I HA -0.180 3.989 4.170 -0.002 0.000 0.246 388 I C 2.305 178.516 176.117 0.158 0.000 1.106 388 I CA 1.715 63.078 61.300 0.104 0.000 1.411 388 I CB -0.457 37.608 38.000 0.108 0.000 1.082 388 I HN 0.502 nan 8.210 nan 0.000 0.420 389 W N 2.942 124.257 121.300 0.025 0.000 2.358 389 W HA -0.253 4.406 4.660 -0.002 0.000 0.303 389 W C 2.483 179.030 176.519 0.045 0.000 1.208 389 W CA 1.812 59.179 57.345 0.038 0.000 1.274 389 W CB -0.101 29.374 29.460 0.025 0.000 1.138 389 W HN 0.125 nan 8.180 nan 0.000 0.515 390 K N 0.370 120.910 120.400 0.233 0.000 2.032 390 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 390 K C 1.840 178.451 176.600 0.018 0.000 1.048 390 K CA 2.093 58.453 56.287 0.122 0.000 0.927 390 K CB -0.537 32.029 32.500 0.111 0.000 0.712 390 K HN -0.002 nan 8.250 nan 0.000 0.441 391 V N 0.930 120.852 119.914 0.013 0.000 2.343 391 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 391 V C 2.374 178.443 176.094 -0.041 0.000 1.051 391 V CA 1.501 63.789 62.300 -0.019 0.000 1.036 391 V CB -0.090 31.724 31.823 -0.015 0.000 0.654 391 V HN 0.196 nan 8.190 nan 0.000 0.451 392 V N -0.345 119.547 119.914 -0.037 0.000 2.343 392 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 392 V C 2.411 178.506 176.094 0.003 0.000 1.051 392 V CA 2.282 64.592 62.300 0.016 0.000 1.036 392 V CB -0.521 31.269 31.823 -0.055 0.000 0.654 392 V HN 0.604 nan 8.190 nan 0.000 0.451 393 E N -0.197 119.894 120.200 -0.181 0.000 2.106 393 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 393 E C 2.225 178.812 176.600 -0.022 0.000 0.984 393 E CA 1.288 57.608 56.400 -0.135 0.000 0.806 393 E CB -0.004 29.577 29.700 -0.199 0.000 0.750 393 E HN 0.681 nan 8.360 nan 0.000 0.458 394 E N 0.057 120.237 120.200 -0.034 0.000 2.208 394 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 394 E C 0.207 176.768 176.600 -0.066 0.000 0.988 394 E CA -0.142 56.240 56.400 -0.029 0.000 0.828 394 E CB 0.119 29.803 29.700 -0.026 0.000 0.763 394 E HN 0.107 nan 8.360 nan 0.000 0.478 395 L N 2.142 123.287 121.223 -0.129 0.000 2.453 395 L HA -0.023 4.316 4.340 -0.002 0.000 0.272 395 L C -0.039 176.665 176.870 -0.275 0.000 1.182 395 L CA 0.403 55.072 54.840 -0.285 0.000 0.858 395 L CB 0.605 42.307 42.059 -0.595 0.000 1.120 395 L HN -0.153 nan 8.230 nan 0.000 0.474 396 D N 3.435 123.719 120.400 -0.192 0.000 2.411 396 D HA 0.029 4.668 4.640 -0.002 0.000 0.225 396 D C 0.326 176.590 176.300 -0.060 0.000 1.156 396 D CA -0.176 53.776 54.000 -0.080 0.000 0.874 396 D CB 0.318 41.086 40.800 -0.054 0.000 1.034 396 D HN 0.461 nan 8.370 nan 0.000 0.502 397 W N 3.303 124.634 121.300 0.051 0.000 2.525 397 W HA -0.013 4.645 4.660 -0.002 0.000 0.259 397 W C 2.044 178.557 176.519 -0.010 0.000 1.253 397 W CA -0.027 57.347 57.345 0.049 0.000 1.262 397 W CB 0.158 29.531 29.460 -0.143 0.000 1.122 397 W HN 0.347 nan 8.180 nan 0.000 0.607 398 K N 0.470 120.934 120.400 0.106 0.000 2.211 398 K HA -0.066 4.253 4.320 -0.002 0.000 0.203 398 K C 1.639 178.192 176.600 -0.080 0.000 1.050 398 K CA 0.906 57.200 56.287 0.012 0.000 0.945 398 K CB -0.358 32.139 32.500 -0.004 0.000 0.732 398 K HN 0.279 nan 8.250 nan 0.000 0.451 399 R N -0.049 120.341 120.500 -0.184 0.000 2.316 399 R HA -0.072 4.267 4.340 -0.002 0.000 0.202 399 R C 0.618 176.514 176.300 -0.674 0.000 1.029 399 R CA 0.843 56.668 56.100 -0.458 0.000 1.018 399 R CB 0.037 29.952 30.300 -0.642 0.000 0.888 399 R HN 0.255 nan 8.270 nan 0.000 0.471 400 Y N -1.305 118.963 120.300 -0.054 0.000 2.660 400 Y HA 0.298 4.847 4.550 -0.002 0.000 0.254 400 Y C 1.341 177.223 175.900 -0.030 0.000 1.176 400 Y CA 0.099 58.182 58.100 -0.028 0.000 1.195 400 Y CB 1.262 39.730 38.460 0.012 0.000 1.190 400 Y HN 0.162 nan 8.280 nan 0.000 0.535 401 G N 0.337 109.145 108.800 0.013 0.000 2.195 401 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.224 401 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.224 401 G C 0.025 174.895 174.900 -0.049 0.000 0.990 401 G CA -0.363 44.711 45.100 -0.044 0.000 0.639 401 G HN 0.198 nan 8.290 nan 0.000 0.514 402 I N 1.820 122.381 120.570 -0.014 0.000 2.421 402 I HA 0.279 4.448 4.170 -0.002 0.000 0.291 402 I C 1.361 177.462 176.117 -0.025 0.000 1.089 402 I CA 0.249 61.513 61.300 -0.061 0.000 1.354 402 I CB 1.067 38.927 38.000 -0.233 0.000 1.413 402 I HN 0.261 nan 8.210 nan 0.000 0.513 403 E N 2.678 122.885 120.200 0.012 0.000 2.251 403 E HA 0.038 4.386 4.350 -0.002 0.000 0.194 403 E C 0.305 176.938 176.600 0.054 0.000 0.964 403 E CA 0.205 56.620 56.400 0.024 0.000 0.868 403 E CB 0.388 30.098 29.700 0.016 0.000 0.828 403 E HN 0.684 nan 8.360 nan 0.000 0.481 404 S N 1.375 117.132 115.700 0.095 0.000 2.672 404 S HA 0.094 4.563 4.470 -0.002 0.000 0.276 404 S C 0.129 174.839 174.600 0.183 0.000 1.207 404 S CA -0.759 57.513 58.200 0.121 0.000 1.002 404 S CB 1.023 64.299 63.200 0.127 0.000 0.998 404 S HN 0.035 nan 8.310 nan 0.000 0.542 405 D N -0.277 120.217 120.400 0.157 0.000 2.349 405 D HA 0.035 4.674 4.640 -0.002 0.000 0.224 405 D C -0.079 176.341 176.300 0.199 0.000 1.029 405 D CA 0.418 54.533 54.000 0.192 0.000 0.879 405 D CB -0.234 40.635 40.800 0.115 0.000 0.906 405 D HN 0.493 nan 8.370 nan 0.000 0.528 406 Q N -0.033 119.875 119.800 0.180 0.000 2.310 406 Q HA 0.481 4.820 4.340 -0.002 0.000 0.270 406 Q C -1.207 174.878 176.000 0.142 0.000 1.025 406 Q CA -0.914 54.909 55.803 0.033 0.000 0.772 406 Q CB 1.786 30.524 28.738 -0.001 0.000 1.253 406 Q HN 0.311 nan 8.270 nan 0.000 0.450 407 Y N -1.164 119.110 120.300 -0.043 0.000 2.669 407 Y HA 0.582 5.131 4.550 -0.002 0.000 0.335 407 Y C -0.901 174.895 175.900 -0.173 0.000 1.116 407 Y CA -1.486 56.574 58.100 -0.067 0.000 1.081 407 Y CB 1.433 39.911 38.460 0.031 0.000 1.297 407 Y HN 0.294 nan 8.280 nan 0.000 0.484 408 Q N 2.245 121.923 119.800 -0.203 0.000 2.456 408 Q HA 0.518 4.857 4.340 -0.002 0.000 0.252 408 Q C -1.320 174.469 176.000 -0.351 0.000 1.042 408 Q CA -0.410 55.198 55.803 -0.325 0.000 0.766 408 Q CB 1.895 30.410 28.738 -0.372 0.000 1.196 408 Q HN 0.725 nan 8.270 nan 0.000 0.504 409 M N 1.891 121.373 119.600 -0.197 0.000 2.433 409 M HA 0.555 5.034 4.480 -0.002 0.000 0.290 409 M C -1.859 174.306 176.300 -0.225 0.000 1.173 409 M CA -0.895 54.331 55.300 -0.123 0.000 0.905 409 M CB 2.052 34.682 32.600 0.050 0.000 1.692 409 M HN 0.326 nan 8.290 nan 0.000 0.462 410 V N 4.444 124.198 119.914 -0.267 0.000 2.555 410 V HA 0.693 4.812 4.120 -0.002 0.000 0.302 410 V C -0.883 175.094 176.094 -0.194 0.000 1.038 410 V CA -0.631 61.468 62.300 -0.335 0.000 0.887 410 V CB 1.971 33.392 31.823 -0.670 0.000 0.991 410 V HN 0.702 nan 8.190 nan 0.000 0.434 411 V N 5.754 125.593 119.914 -0.125 0.000 2.656 411 V HA 0.617 4.736 4.120 -0.002 0.000 0.307 411 V C -0.242 175.875 176.094 0.037 0.000 1.051 411 V CA -0.527 61.757 62.300 -0.027 0.000 0.893 411 V CB 1.908 33.734 31.823 0.004 0.000 0.999 411 V HN 0.840 nan 8.190 nan 0.000 0.426 412 M N 5.520 125.171 119.600 0.085 0.000 2.518 412 M HA 0.802 5.281 4.480 -0.002 0.000 0.300 412 M C -2.324 174.079 176.300 0.172 0.000 1.175 412 M CA -0.488 54.908 55.300 0.160 0.000 0.890 412 M CB 2.125 34.838 32.600 0.188 0.000 1.710 412 M HN 0.419 nan 8.290 nan 0.000 0.453 413 V N 4.371 124.423 119.914 0.230 0.000 2.668 413 V HA 0.445 4.564 4.120 -0.002 0.000 0.304 413 V C -1.048 175.235 176.094 0.315 0.000 1.071 413 V CA -0.691 61.734 62.300 0.208 0.000 0.894 413 V CB 1.871 33.776 31.823 0.138 0.000 1.008 413 V HN 0.934 nan 8.190 nan 0.000 0.425 414 H N 5.167 124.330 119.070 0.155 0.000 2.589 414 H HA 0.636 5.191 4.556 -0.002 0.000 0.335 414 H C -1.784 173.610 175.328 0.110 0.000 1.019 414 H CA -0.802 55.343 56.048 0.162 0.000 1.213 414 H CB 2.064 31.876 29.762 0.084 0.000 1.472 414 H HN 0.554 nan 8.280 nan 0.000 0.508 415 L N 7.235 128.324 121.223 -0.224 0.000 2.296 415 L HA 0.353 4.692 4.340 -0.002 0.000 0.286 415 L C -0.807 175.804 176.870 -0.431 0.000 1.023 415 L CA -0.512 54.166 54.840 -0.270 0.000 0.812 415 L CB 0.292 42.260 42.059 -0.150 0.000 1.223 415 L HN 0.735 nan 8.230 nan 0.000 0.421 416 C N 2.323 121.417 119.300 -0.343 0.000 2.507 416 C HA 0.992 5.451 4.460 -0.002 0.000 0.319 416 C C -0.101 174.899 174.990 0.017 0.000 1.208 416 C CA -0.588 58.329 59.018 -0.169 0.000 1.619 416 C CB 0.753 28.416 27.740 -0.128 0.000 2.230 416 C HN 1.006 nan 8.230 nan 0.000 0.492 417 S N 0.419 116.147 115.700 0.046 0.000 2.595 417 S HA 0.589 5.058 4.470 -0.002 0.000 0.270 417 S C 0.503 175.140 174.600 0.062 0.000 1.145 417 S CA 0.305 58.570 58.200 0.108 0.000 0.825 417 S CB 1.175 64.465 63.200 0.150 0.000 1.107 417 S HN 1.284 nan 8.310 nan 0.000 0.461 418 T N -0.051 114.553 114.554 0.082 0.000 3.129 418 T HA 0.309 4.658 4.350 -0.002 0.000 0.251 418 T C 0.480 175.038 174.700 -0.236 0.000 1.117 418 T CA 0.277 62.386 62.100 0.013 0.000 1.034 418 T CB -0.278 68.689 68.868 0.166 0.000 0.968 418 T HN 0.439 nan 8.240 nan 0.000 0.526 419 K N 1.743 121.989 120.400 -0.255 0.000 2.756 419 K HA 0.319 4.638 4.320 -0.002 0.000 0.218 419 K C -1.067 175.486 176.600 -0.078 0.000 1.057 419 K CA -0.704 55.377 56.287 -0.343 0.000 1.056 419 K CB 0.482 32.524 32.500 -0.764 0.000 1.235 419 K HN 0.070 nan 8.250 nan 0.000 0.547 420 I N 4.878 125.385 120.570 -0.105 0.000 2.452 420 I HA 0.162 4.331 4.170 -0.002 0.000 0.287 420 I C -2.010 173.923 176.117 -0.306 0.000 1.079 420 I CA -2.308 58.847 61.300 -0.241 0.000 1.387 420 I CB 0.500 38.282 38.000 -0.362 0.000 1.404 420 I HN 0.401 nan 8.210 nan 0.000 0.522 421 P HA 0.313 nan 4.420 nan 0.000 0.291 421 P C -1.206 175.898 177.300 -0.327 0.000 1.340 421 P CA -0.175 62.801 63.100 -0.206 0.000 0.799 421 P CB 0.125 31.729 31.700 -0.160 0.000 0.917 422 Y N 1.411 121.685 120.300 -0.044 0.000 2.352 422 Y HA 0.274 4.823 4.550 -0.002 0.000 0.326 422 Y C 1.988 177.875 175.900 -0.022 0.000 1.166 422 Y CA -0.243 57.833 58.100 -0.041 0.000 1.182 422 Y CB 1.463 39.891 38.460 -0.053 0.000 1.216 422 Y HN 0.246 nan 8.280 nan 0.000 0.474 423 K N 0.763 121.250 120.400 0.145 0.000 2.026 423 K HA 0.007 4.326 4.320 -0.002 0.000 0.208 423 K C -0.306 176.347 176.600 0.088 0.000 1.048 423 K CA 1.323 57.659 56.287 0.083 0.000 0.929 423 K CB 0.030 32.567 32.500 0.062 0.000 0.713 423 K HN 0.562 nan 8.250 nan 0.000 0.439 424 S N -0.859 114.902 115.700 0.102 0.000 2.537 424 S HA 0.457 4.926 4.470 -0.002 0.000 0.270 424 S C -1.246 173.403 174.600 0.081 0.000 1.142 424 S CA -1.108 57.141 58.200 0.082 0.000 0.870 424 S CB 2.019 65.257 63.200 0.064 0.000 1.112 424 S HN 0.296 nan 8.310 nan 0.000 0.466 425 A N 0.914 123.788 122.820 0.090 0.000 2.524 425 A HA 0.545 4.864 4.320 -0.002 0.000 0.250 425 A C 1.475 179.144 177.584 0.143 0.000 1.078 425 A CA 0.643 52.751 52.037 0.118 0.000 0.761 425 A CB -1.150 17.938 19.000 0.146 0.000 1.012 425 A HN 2.254 nan 8.150 nan 0.000 0.500 426 G N 1.789 110.717 108.800 0.213 0.000 2.175 426 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.244 426 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.244 426 G C 0.142 175.098 174.900 0.094 0.000 0.982 426 G CA 0.569 45.782 45.100 0.188 0.000 0.641 426 G HN 0.807 nan 8.290 nan 0.000 0.527 427 K N 0.244 120.681 120.400 0.063 0.000 2.259 427 K HA 0.438 4.757 4.320 -0.002 0.000 0.252 427 K C -0.093 176.527 176.600 0.032 0.000 0.936 427 K CA -0.679 55.634 56.287 0.044 0.000 0.810 427 K CB 1.523 34.052 32.500 0.048 0.000 1.143 427 K HN 0.244 nan 8.250 nan 0.000 0.427 428 E N 1.274 121.517 120.200 0.072 0.000 2.338 428 E HA 0.041 4.390 4.350 -0.002 0.000 0.231 428 E C -0.715 175.990 176.600 0.175 0.000 1.231 428 E CA -0.259 56.199 56.400 0.097 0.000 1.490 428 E CB 0.320 30.109 29.700 0.148 0.000 1.360 428 E HN 0.400 nan 8.360 nan 0.000 0.435 429 S N 0.182 115.998 115.700 0.192 0.000 2.473 429 S HA 0.485 4.954 4.470 -0.002 0.000 0.307 429 S C 0.067 174.761 174.600 0.156 0.000 1.094 429 S CA -0.866 57.423 58.200 0.148 0.000 1.070 429 S CB 1.430 64.677 63.200 0.078 0.000 1.019 429 S HN 0.121 nan 8.310 nan 0.000 0.480 430 I N 2.567 123.160 120.570 0.039 0.000 2.529 430 I HA 0.379 4.548 4.170 -0.002 0.000 0.284 430 I C 0.991 177.056 176.117 -0.086 0.000 1.082 430 I CA -0.458 60.768 61.300 -0.122 0.000 1.406 430 I CB 0.745 38.634 38.000 -0.185 0.000 1.405 430 I HN 0.875 nan 8.210 nan 0.000 0.548 431 A N 5.367 128.112 122.820 -0.126 0.000 2.366 431 A HA 0.179 4.497 4.320 -0.002 0.000 0.249 431 A C 0.381 177.896 177.584 -0.114 0.000 1.084 431 A CA -0.399 51.586 52.037 -0.087 0.000 0.794 431 A CB 0.050 19.002 19.000 -0.080 0.000 1.034 431 A HN 0.795 nan 8.150 nan 0.000 0.491 432 E N 1.162 121.318 120.200 -0.074 0.000 2.515 432 E HA 0.207 4.555 4.350 -0.002 0.000 0.315 432 E C -0.823 175.716 176.600 -0.102 0.000 1.523 432 E CA -0.282 56.072 56.400 -0.077 0.000 1.704 432 E CB -0.101 29.578 29.700 -0.035 0.000 1.395 432 E HN 0.360 nan 8.360 nan 0.000 0.490 433 V N 2.304 122.116 119.914 -0.170 0.000 2.521 433 V HA -0.092 4.026 4.120 -0.002 0.000 0.286 433 V C 1.786 177.771 176.094 -0.181 0.000 1.034 433 V CA 0.373 62.556 62.300 -0.196 0.000 1.045 433 V CB 1.036 32.645 31.823 -0.357 0.000 0.974 433 V HN 0.583 nan 8.190 nan 0.000 0.480 434 E N 3.529 123.664 120.200 -0.108 0.000 2.070 434 E HA -0.265 4.084 4.350 -0.002 0.000 0.197 434 E C 1.346 177.900 176.600 -0.076 0.000 1.004 434 E CA 2.163 58.520 56.400 -0.072 0.000 0.805 434 E CB 0.107 29.787 29.700 -0.034 0.000 0.744 434 E HN 0.866 nan 8.360 nan 0.000 0.451 435 D N -0.020 120.328 120.400 -0.088 0.000 2.178 435 D HA -0.135 4.504 4.640 -0.002 0.000 0.202 435 D C 2.109 178.358 176.300 -0.085 0.000 0.974 435 D CA 1.022 55.006 54.000 -0.026 0.000 0.841 435 D CB -0.020 40.804 40.800 0.040 0.000 0.953 435 D HN 0.355 nan 8.370 nan 0.000 0.478 436 I N 1.065 121.421 120.570 -0.356 0.000 2.333 436 I HA -0.159 4.010 4.170 -0.002 0.000 0.246 436 I C 2.598 178.598 176.117 -0.196 0.000 1.106 436 I CA 0.649 61.661 61.300 -0.480 0.000 1.411 436 I CB -0.063 37.477 38.000 -0.767 0.000 1.082 436 I HN -0.116 nan 8.210 nan 0.000 0.420 437 E N 1.510 121.615 120.200 -0.159 0.000 2.058 437 E HA -0.327 4.022 4.350 -0.002 0.000 0.194 437 E C 2.226 178.801 176.600 -0.041 0.000 0.997 437 E CA 1.592 57.941 56.400 -0.085 0.000 0.801 437 E CB -0.003 29.655 29.700 -0.070 0.000 0.746 437 E HN 0.277 nan 8.360 nan 0.000 0.450 438 K N 0.329 120.713 120.400 -0.026 0.000 2.063 438 K HA -0.257 4.062 4.320 -0.002 0.000 0.208 438 K C 2.138 178.752 176.600 0.023 0.000 1.048 438 K CA 1.849 58.137 56.287 0.001 0.000 0.928 438 K CB -0.076 32.433 32.500 0.015 0.000 0.713 438 K HN -0.023 nan 8.250 nan 0.000 0.442 439 E N 0.859 121.099 120.200 0.066 0.000 2.107 439 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 439 E C 1.796 178.434 176.600 0.062 0.000 0.982 439 E CA 1.038 57.500 56.400 0.103 0.000 0.809 439 E CB -0.091 29.774 29.700 0.276 0.000 0.756 439 E HN 0.386 nan 8.360 nan 0.000 0.459 440 I N 0.408 120.999 120.570 0.035 0.000 2.286 440 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 440 I C 2.482 178.596 176.117 -0.004 0.000 1.115 440 I CA 1.241 62.550 61.300 0.015 0.000 1.392 440 I CB -0.233 37.763 38.000 -0.007 0.000 1.065 440 I HN 0.115 nan 8.210 nan 0.000 0.418 441 K N 0.976 121.365 120.400 -0.018 0.000 2.057 441 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 441 K C 1.935 178.505 176.600 -0.049 0.000 1.050 441 K CA 1.458 57.718 56.287 -0.045 0.000 0.935 441 K CB 0.011 32.485 32.500 -0.044 0.000 0.715 441 K HN 0.208 nan 8.250 nan 0.000 0.439 442 N N 0.852 119.538 118.700 -0.023 0.000 2.104 442 N HA -0.167 4.571 4.740 -0.002 0.000 0.190 442 N C 1.600 177.095 175.510 -0.025 0.000 1.024 442 N CA 1.485 54.523 53.050 -0.020 0.000 0.853 442 N CB -0.394 38.091 38.487 -0.003 0.000 1.008 442 N HN 0.325 nan 8.380 nan 0.000 0.424 443 A N 0.823 123.636 122.820 -0.011 0.000 1.872 443 A HA 0.007 4.326 4.320 -0.002 0.000 0.214 443 A C 2.399 179.969 177.584 -0.023 0.000 1.187 443 A CA 0.751 52.785 52.037 -0.004 0.000 0.614 443 A CB -0.810 18.203 19.000 0.021 0.000 0.826 443 A HN 0.205 nan 8.150 nan 0.000 0.442 444 L N -0.860 120.340 121.223 -0.038 0.000 2.079 444 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 444 L C 2.854 179.607 176.870 -0.194 0.000 1.081 444 L CA 1.596 56.394 54.840 -0.070 0.000 0.752 444 L CB -0.291 41.722 42.059 -0.078 0.000 0.896 444 L HN 0.445 nan 8.230 nan 0.000 0.433 445 M N -1.434 118.039 119.600 -0.212 0.000 2.132 445 M HA -0.220 4.259 4.480 -0.002 0.000 0.263 445 M C 2.153 178.348 176.300 -0.174 0.000 1.065 445 M CA 1.548 56.676 55.300 -0.287 0.000 1.122 445 M CB -0.389 32.130 32.600 -0.134 0.000 1.365 445 M HN 0.200 nan 8.290 nan 0.000 0.411 446 E N 0.118 120.272 120.200 -0.078 0.000 2.058 446 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 446 E C 1.973 178.567 176.600 -0.010 0.000 0.997 446 E CA 1.961 58.346 56.400 -0.024 0.000 0.801 446 E CB -0.079 29.618 29.700 -0.005 0.000 0.746 446 E HN 0.514 nan 8.360 nan 0.000 0.450 447 V N -1.737 118.169 119.914 -0.013 0.000 2.548 447 V HA -0.012 4.107 4.120 -0.002 0.000 0.249 447 V C 2.232 178.358 176.094 0.052 0.000 1.055 447 V CA 1.399 63.724 62.300 0.043 0.000 1.065 447 V CB -0.660 31.201 31.823 0.064 0.000 0.681 447 V HN 0.202 nan 8.190 nan 0.000 0.462 448 A N 0.672 123.434 122.820 -0.096 0.000 1.972 448 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 448 A C 2.429 179.976 177.584 -0.062 0.000 1.169 448 A CA 1.925 53.831 52.037 -0.218 0.000 0.635 448 A CB -0.592 17.752 19.000 -1.093 0.000 0.810 448 A HN 0.572 nan 8.150 nan 0.000 0.446 449 R N -0.455 120.041 120.500 -0.006 0.000 2.115 449 R HA -0.053 4.286 4.340 -0.002 0.000 0.226 449 R C 2.039 178.407 176.300 0.114 0.000 1.100 449 R CA 1.369 57.559 56.100 0.151 0.000 0.980 449 R CB -0.187 30.189 30.300 0.128 0.000 0.875 449 R HN 0.512 nan 8.270 nan 0.000 0.445 450 K N 0.489 120.962 120.400 0.122 0.000 2.097 450 K HA -0.122 4.197 4.320 -0.002 0.000 0.205 450 K C 2.032 178.708 176.600 0.127 0.000 1.050 450 K CA 0.879 57.273 56.287 0.178 0.000 0.938 450 K CB -0.134 32.529 32.500 0.271 0.000 0.718 450 K HN 0.046 nan 8.250 nan 0.000 0.442 451 L N 1.824 123.133 121.223 0.143 0.000 2.093 451 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 451 L C 2.211 179.009 176.870 -0.120 0.000 1.085 451 L CA 1.755 56.570 54.840 -0.040 0.000 0.755 451 L CB -0.257 41.876 42.059 0.123 0.000 0.904 451 L HN -0.015 nan 8.230 nan 0.000 0.435 452 K N -0.771 119.641 120.400 0.020 0.000 2.057 452 K HA -0.280 4.038 4.320 -0.002 0.000 0.207 452 K C 2.243 178.798 176.600 -0.076 0.000 1.049 452 K CA 1.843 58.132 56.287 0.003 0.000 0.931 452 K CB -0.118 32.446 32.500 0.106 0.000 0.714 452 K HN 0.429 nan 8.250 nan 0.000 0.440 453 Q N -0.063 119.704 119.800 -0.054 0.000 2.084 453 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 453 Q C 1.889 177.803 176.000 -0.143 0.000 0.978 453 Q CA 1.788 57.548 55.803 -0.070 0.000 0.844 453 Q CB -0.560 28.169 28.738 -0.014 0.000 0.898 453 Q HN 0.469 nan 8.270 nan 0.000 0.426 454 Y N 0.168 120.233 120.300 -0.392 0.000 2.128 454 Y HA -0.194 4.355 4.550 -0.002 0.000 0.284 454 Y C 1.649 177.323 175.900 -0.378 0.000 1.154 454 Y CA 1.927 59.704 58.100 -0.538 0.000 1.149 454 Y CB -0.330 37.347 38.460 -1.306 0.000 0.976 454 Y HN 0.170 nan 8.280 nan 0.000 0.505 455 L N -0.593 120.331 121.223 -0.498 0.000 2.083 455 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 455 L C 2.855 179.515 176.870 -0.350 0.000 1.083 455 L CA 1.671 56.220 54.840 -0.486 0.000 0.752 455 L CB -0.873 40.984 42.059 -0.337 0.000 0.899 455 L HN 0.327 nan 8.230 nan 0.000 0.433 456 S N -0.203 115.346 115.700 -0.251 0.000 2.383 456 S HA -0.189 4.280 4.470 -0.002 0.000 0.227 456 S C 1.801 176.294 174.600 -0.179 0.000 1.026 456 S CA 1.353 59.448 58.200 -0.175 0.000 0.981 456 S CB -0.091 63.035 63.200 -0.123 0.000 0.818 456 S HN 0.456 nan 8.310 nan 0.000 0.472 457 E N 0.800 120.872 120.200 -0.213 0.000 2.072 457 E HA -0.124 4.224 4.350 -0.002 0.000 0.191 457 E C 2.208 178.679 176.600 -0.215 0.000 0.985 457 E CA 1.014 57.307 56.400 -0.178 0.000 0.801 457 E CB -0.161 29.453 29.700 -0.144 0.000 0.750 457 E HN 0.548 nan 8.360 nan 0.000 0.452 458 K N 1.277 121.458 120.400 -0.365 0.000 2.026 458 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 458 K C 2.162 178.645 176.600 -0.194 0.000 1.048 458 K CA 1.244 57.333 56.287 -0.331 0.000 0.929 458 K CB 0.066 32.236 32.500 -0.549 0.000 0.713 458 K HN -0.040 nan 8.250 nan 0.000 0.439 459 R N 0.491 120.879 120.500 -0.188 0.000 2.092 459 R HA -0.112 4.226 4.340 -0.002 0.000 0.231 459 R C 2.453 178.701 176.300 -0.088 0.000 1.119 459 R CA 1.405 57.435 56.100 -0.116 0.000 0.970 459 R CB -0.174 30.062 30.300 -0.107 0.000 0.864 459 R HN 0.200 nan 8.270 nan 0.000 0.440 460 K N 1.047 121.391 120.400 -0.095 0.000 2.026 460 K HA -0.230 4.089 4.320 -0.002 0.000 0.208 460 K C 2.015 178.581 176.600 -0.057 0.000 1.048 460 K CA 1.754 57.999 56.287 -0.069 0.000 0.929 460 K CB 0.052 32.512 32.500 -0.068 0.000 0.713 460 K HN -0.066 nan 8.250 nan 0.000 0.439 461 E N 0.996 121.157 120.200 -0.065 0.000 2.085 461 E HA -0.218 4.130 4.350 -0.002 0.000 0.194 461 E C 1.943 178.521 176.600 -0.035 0.000 0.994 461 E CA 1.777 58.149 56.400 -0.045 0.000 0.801 461 E CB -0.029 29.643 29.700 -0.047 0.000 0.743 461 E HN 0.380 nan 8.360 nan 0.000 0.453 462 Q N -0.007 119.768 119.800 -0.042 0.000 2.050 462 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 462 Q C 2.258 178.245 176.000 -0.023 0.000 0.980 462 Q CA 1.683 57.470 55.803 -0.028 0.000 0.840 462 Q CB -0.243 28.478 28.738 -0.029 0.000 0.898 462 Q HN 0.424 nan 8.270 nan 0.000 0.424 463 E N 0.361 120.544 120.200 -0.029 0.000 2.150 463 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 463 E C 1.877 178.465 176.600 -0.019 0.000 0.985 463 E CA 0.845 57.231 56.400 -0.023 0.000 0.814 463 E CB -0.028 29.655 29.700 -0.028 0.000 0.752 463 E HN 0.356 nan 8.360 nan 0.000 0.466 464 A N 1.315 124.123 122.820 -0.021 0.000 1.898 464 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 464 A C 2.023 179.600 177.584 -0.011 0.000 1.181 464 A CA 1.470 53.498 52.037 -0.016 0.000 0.620 464 A CB -0.272 18.718 19.000 -0.017 0.000 0.819 464 A HN 0.122 nan 8.150 nan 0.000 0.442 465 K N -0.419 119.975 120.400 -0.010 0.000 2.057 465 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 465 K C 2.202 178.799 176.600 -0.005 0.000 1.050 465 K CA 1.508 57.792 56.287 -0.006 0.000 0.935 465 K CB -0.141 32.357 32.500 -0.003 0.000 0.715 465 K HN 0.458 nan 8.250 nan 0.000 0.439 466 K N 1.459 121.855 120.400 -0.006 0.000 2.057 466 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 466 K C 1.673 178.270 176.600 -0.005 0.000 1.049 466 K CA 1.480 57.764 56.287 -0.005 0.000 0.931 466 K CB 0.180 32.676 32.500 -0.006 0.000 0.714 466 K HN -0.018 nan 8.250 nan 0.000 0.440 467 K N -0.302 120.094 120.400 -0.007 0.000 2.323 467 K HA 0.094 4.413 4.320 -0.002 0.000 0.197 467 K C 1.623 178.219 176.600 -0.006 0.000 1.043 467 K CA 0.437 56.719 56.287 -0.007 0.000 0.997 467 K CB 0.427 32.921 32.500 -0.009 0.000 0.807 467 K HN 0.126 nan 8.250 nan 0.000 0.497 468 L N 0.192 121.412 121.223 -0.006 0.000 2.642 468 L HA 0.244 4.583 4.340 -0.002 0.000 0.233 468 L C 0.411 177.280 176.870 -0.003 0.000 1.077 468 L CA -0.123 54.715 54.840 -0.005 0.000 0.879 468 L CB 0.356 42.412 42.059 -0.005 0.000 1.151 468 L HN -0.012 nan 8.230 nan 0.000 0.495 469 L N 0.192 121.414 121.223 -0.002 0.000 2.360 469 L HA 0.575 4.914 4.340 -0.002 0.000 0.271 469 L C 0.578 177.448 176.870 0.000 0.000 1.057 469 L CA -0.549 54.291 54.840 -0.000 0.000 0.803 469 L CB 1.574 43.633 42.059 0.001 0.000 1.207 469 L HN 0.003 nan 8.230 nan 0.000 0.445 470 A N 0.000 122.821 122.820 0.001 0.000 2.254 470 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 470 A CA 0.000 52.038 52.037 0.001 0.000 0.836 470 A CB 0.000 19.001 19.000 0.002 0.000 0.831 470 A HN 0.000 nan 8.150 nan 0.000 0.486