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 3mv9_1_E DATA FIRST_RESID 1 DATA SEQUENCE DSGVTQTPKH LITATGQRVT LRcSPRSGDL SXXXXXXXVY WYQQSLDQGL DATA SEQUENCE QFLIAYYNGE EXXXXRAKGN ILXERFSAQQ FXPDLHSELN LSSLELGDSA DATA SEQUENCE LYFcASSARS GELFFGEGSR LTVLEDLKNV FPPEVAVFEP SEAEISHTQK DATA SEQUENCE ATLVcLATGF YPDHVELSWW VNGKEVHSGV CTDPQPLKEQ PALNDSRYAL DATA SEQUENCE SSRLRVSATF WQNPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW DATA SEQUENCE GRAD 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 S N -0.512 115.209 115.700 0.035 0.000 2.357 2 S HA 0.234 4.704 4.470 0.000 0.000 0.221 2 S C 1.748 176.307 174.600 -0.070 0.000 1.031 2 S CA 1.596 59.814 58.200 0.030 0.000 0.982 2 S CB 0.429 63.726 63.200 0.161 0.000 0.853 2 S HN 0.394 nan 8.310 nan 0.000 0.458 3 G N 0.125 108.903 108.800 -0.036 0.000 3.685 3 G HA2 0.024 3.984 3.960 0.000 0.000 0.215 3 G HA3 0.024 3.984 3.960 0.000 0.000 0.215 3 G C -0.048 174.836 174.900 -0.026 0.000 0.987 3 G CA -0.135 44.925 45.100 -0.067 0.000 0.884 3 G HN 0.505 nan 8.290 nan 0.000 0.406 4 V N 2.082 121.999 119.914 0.005 0.000 2.872 4 V HA 0.469 4.589 4.120 0.000 0.000 0.307 4 V C 0.455 176.561 176.094 0.019 0.000 1.072 4 V CA 0.835 63.141 62.300 0.011 0.000 1.148 4 V CB 1.353 33.190 31.823 0.023 0.000 0.954 4 V HN 0.262 nan 8.190 nan 0.000 0.490 5 T N 4.881 119.445 114.554 0.015 0.000 2.892 5 T HA 0.348 4.698 4.350 0.000 0.000 0.311 5 T C -0.503 174.220 174.700 0.038 0.000 1.033 5 T CA -0.430 61.685 62.100 0.026 0.000 0.991 5 T CB 0.725 69.603 68.868 0.017 0.000 0.981 5 T HN 0.709 nan 8.240 nan 0.000 0.457 6 Q N 2.299 122.128 119.800 0.048 0.000 2.282 6 Q HA 0.681 5.021 4.340 0.000 0.000 0.260 6 Q C -0.305 175.723 176.000 0.047 0.000 0.964 6 Q CA -0.813 55.030 55.803 0.065 0.000 0.880 6 Q CB 2.124 30.910 28.738 0.081 0.000 1.286 6 Q HN 0.779 nan 8.270 nan 0.000 0.445 7 T N -0.869 113.722 114.554 0.062 0.000 2.932 7 T HA 0.603 4.953 4.350 0.000 0.000 0.318 7 T C -2.933 171.785 174.700 0.030 0.000 1.265 7 T CA -1.996 60.119 62.100 0.025 0.000 1.036 7 T CB 1.934 70.815 68.868 0.021 0.000 1.209 7 T HN 0.205 nan 8.240 nan 0.000 0.484 8 P HA 0.492 nan 4.420 nan 0.000 0.284 8 P C 0.324 177.557 177.300 -0.113 0.000 1.258 8 P CA -0.831 62.242 63.100 -0.045 0.000 0.824 8 P CB 1.166 32.840 31.700 -0.043 0.000 1.038 9 K N -0.154 120.134 120.400 -0.186 0.000 2.103 9 K HA -0.023 4.298 4.320 0.000 0.000 0.204 9 K C 0.448 176.594 176.600 -0.757 0.000 1.052 9 K CA 1.068 57.106 56.287 -0.415 0.000 0.945 9 K CB -0.104 32.157 32.500 -0.399 0.000 0.722 9 K HN 0.602 nan 8.250 nan 0.000 0.443 10 H N -0.297 118.579 119.070 -0.323 0.000 2.589 10 H HA 0.370 4.926 4.556 0.000 0.000 0.351 10 H C -0.918 174.352 175.328 -0.097 0.000 1.074 10 H CA -0.586 55.313 56.048 -0.248 0.000 1.203 10 H CB 1.622 31.053 29.762 -0.552 0.000 1.558 10 H HN -0.066 nan 8.280 nan 0.000 0.522 11 L N 4.311 125.580 121.223 0.076 0.000 2.408 11 L HA 0.519 4.860 4.340 0.000 0.000 0.268 11 L C -0.596 176.264 176.870 -0.017 0.000 0.986 11 L CA -0.593 54.253 54.840 0.011 0.000 0.820 11 L CB 2.356 44.398 42.059 -0.027 0.000 1.303 11 L HN 0.469 nan 8.230 nan 0.000 0.411 12 I N 2.341 122.881 120.570 -0.050 0.000 2.500 12 I HA 0.495 4.665 4.170 0.000 0.000 0.286 12 I C -0.480 175.617 176.117 -0.033 0.000 1.063 12 I CA -0.261 60.993 61.300 -0.077 0.000 1.062 12 I CB 2.172 40.090 38.000 -0.138 0.000 1.223 12 I HN 0.603 nan 8.210 nan 0.000 0.435 13 T N 1.748 116.295 114.554 -0.012 0.000 2.812 13 T HA 0.842 5.192 4.350 0.000 0.000 0.294 13 T C -0.419 174.300 174.700 0.032 0.000 1.159 13 T CA -0.891 61.215 62.100 0.010 0.000 1.008 13 T CB 2.076 70.944 68.868 -0.000 0.000 1.289 13 T HN 0.568 nan 8.240 nan 0.000 0.514 14 A N 1.160 124.003 122.820 0.038 0.000 2.269 14 A HA 0.788 5.108 4.320 0.000 0.000 0.319 14 A C 0.812 178.421 177.584 0.042 0.000 1.110 14 A CA -0.553 51.513 52.037 0.048 0.000 0.847 14 A CB 0.025 19.055 19.000 0.049 0.000 1.161 14 A HN 1.243 nan 8.150 nan 0.000 0.497 15 T N -1.382 113.200 114.554 0.046 0.000 2.795 15 T HA 0.406 4.757 4.350 0.000 0.000 0.314 15 T C 1.321 176.042 174.700 0.035 0.000 1.069 15 T CA 0.490 62.616 62.100 0.044 0.000 1.071 15 T CB 0.262 69.157 68.868 0.045 0.000 0.988 15 T HN 2.408 nan 8.240 nan 0.000 0.543 16 G N 0.470 109.291 108.800 0.034 0.000 2.200 16 G HA2 -0.228 3.732 3.960 0.000 0.000 0.267 16 G HA3 -0.228 3.732 3.960 0.000 0.000 0.267 16 G C 0.200 175.114 174.900 0.024 0.000 0.993 16 G CA 0.511 45.627 45.100 0.027 0.000 0.701 16 G HN 0.861 nan 8.290 nan 0.000 0.524 17 Q N -0.945 118.871 119.800 0.026 0.000 2.171 17 Q HA 0.620 4.960 4.340 0.000 0.000 0.217 17 Q C 0.440 176.447 176.000 0.011 0.000 0.995 17 Q CA -0.584 55.229 55.803 0.016 0.000 0.979 17 Q CB 1.147 29.893 28.738 0.013 0.000 1.152 17 Q HN 0.448 nan 8.270 nan 0.000 0.525 18 R N 0.106 120.604 120.500 -0.003 0.000 2.621 18 R HA 0.599 4.940 4.340 0.000 0.000 0.292 18 R C -1.019 175.254 176.300 -0.045 0.000 0.969 18 R CA -0.463 55.625 56.100 -0.019 0.000 0.887 18 R CB 1.452 31.744 30.300 -0.015 0.000 1.180 18 R HN 0.482 nan 8.270 nan 0.000 0.450 19 V N -0.583 119.280 119.914 -0.084 0.000 3.181 19 V HA 0.797 4.917 4.120 0.000 0.000 0.308 19 V C -1.097 174.900 176.094 -0.161 0.000 1.214 19 V CA -0.527 61.707 62.300 -0.111 0.000 1.053 19 V CB 2.146 33.894 31.823 -0.126 0.000 1.069 19 V HN 0.913 nan 8.190 nan 0.000 0.441 20 T N 0.540 115.000 114.554 -0.156 0.000 3.011 20 T HA 0.671 5.021 4.350 0.000 0.000 0.303 20 T C -0.866 173.730 174.700 -0.174 0.000 0.997 20 T CA -0.525 61.463 62.100 -0.188 0.000 1.007 20 T CB 0.840 69.638 68.868 -0.115 0.000 1.017 20 T HN 0.914 nan 8.240 nan 0.000 0.443 21 L N 3.565 124.630 121.223 -0.263 0.000 2.290 21 L HA 0.564 4.904 4.340 0.000 0.000 0.284 21 L C 1.084 177.983 176.870 0.049 0.000 1.078 21 L CA -0.997 53.765 54.840 -0.130 0.000 0.815 21 L CB 0.806 42.751 42.059 -0.192 0.000 1.162 21 L HN 0.609 nan 8.230 nan 0.000 0.435 22 R N 2.489 123.078 120.500 0.149 0.000 2.574 22 R HA 0.668 5.008 4.340 0.000 0.000 0.266 22 R C -0.860 175.663 176.300 0.371 0.000 1.157 22 R CA -0.281 55.965 56.100 0.245 0.000 1.187 22 R CB 1.419 31.819 30.300 0.166 0.000 1.179 22 R HN 0.798 nan 8.270 nan 0.000 0.600 23 c N 0.127 118.901 118.600 0.291 0.000 3.274 23 c HA 0.398 4.968 4.570 0.000 0.000 0.415 23 c C -1.780 172.380 174.090 0.116 0.000 1.009 23 c CA -0.557 55.853 56.329 0.134 0.000 1.163 23 c CB 1.019 43.471 42.510 -0.096 0.000 1.549 23 c HN 0.772 nan 8.230 nan 0.000 0.599 24 S N 5.705 121.442 115.700 0.062 0.000 2.519 24 S HA 0.738 5.208 4.470 0.000 0.000 0.309 24 S C -2.824 171.782 174.600 0.010 0.000 1.100 24 S CA -0.701 57.535 58.200 0.062 0.000 1.059 24 S CB 1.982 65.212 63.200 0.050 0.000 1.008 24 S HN 0.774 nan 8.310 nan 0.000 0.478 25 P HA 0.229 nan 4.420 nan 0.000 0.274 25 P C -0.259 177.028 177.300 -0.021 0.000 1.246 25 P CA -0.693 62.396 63.100 -0.017 0.000 0.795 25 P CB 0.474 32.162 31.700 -0.019 0.000 1.006 26 R N 0.824 121.306 120.500 -0.031 0.000 2.523 26 R HA 0.043 4.383 4.340 0.000 0.000 0.281 26 R C 0.019 176.284 176.300 -0.058 0.000 0.969 26 R CA 0.558 56.618 56.100 -0.067 0.000 1.093 26 R CB -0.352 29.873 30.300 -0.124 0.000 0.917 26 R HN 0.525 nan 8.270 nan 0.000 0.408 27 S N 1.808 117.472 115.700 -0.060 0.000 2.575 27 S HA 0.104 4.574 4.470 0.000 0.000 0.295 27 S C 1.341 175.910 174.600 -0.051 0.000 1.267 27 S CA 0.686 58.857 58.200 -0.047 0.000 1.074 27 S CB 0.869 64.042 63.200 -0.046 0.000 0.829 27 S HN 0.920 nan 8.310 nan 0.000 0.497 28 G N 2.916 111.694 108.800 -0.037 0.000 2.213 28 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 28 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 28 G C -0.452 174.430 174.900 -0.030 0.000 0.991 28 G CA -0.166 44.916 45.100 -0.031 0.000 0.629 28 G HN 0.633 nan 8.290 nan 0.000 0.517 29 D N -0.004 120.375 120.400 -0.034 0.000 2.210 29 D HA 0.648 5.288 4.640 0.000 0.000 0.249 29 D C 1.498 177.753 176.300 -0.075 0.000 1.062 29 D CA -0.348 53.634 54.000 -0.030 0.000 0.891 29 D CB 1.381 42.185 40.800 0.005 0.000 1.186 29 D HN 0.171 nan 8.370 nan 0.000 0.432 30 L N 0.241 121.371 121.223 -0.155 0.000 2.638 30 L HA 0.115 4.455 4.340 0.000 0.000 0.232 30 L C 1.070 177.760 176.870 -0.299 0.000 1.099 30 L CA -0.023 54.649 54.840 -0.279 0.000 0.883 30 L CB 0.030 41.786 42.059 -0.504 0.000 1.136 30 L HN 0.230 nan 8.230 nan 0.000 0.492 40 Y N 2.883 123.164 120.300 -0.031 0.000 2.334 40 Y HA 0.529 5.080 4.550 0.000 0.000 0.336 40 Y C -0.136 175.811 175.900 0.078 0.000 0.960 40 Y CA -0.265 57.925 58.100 0.149 0.000 1.164 40 Y CB 1.502 40.136 38.460 0.289 0.000 1.155 40 Y HN 0.632 nan 8.280 nan 0.000 0.478 41 W N 3.648 125.059 121.300 0.185 0.000 2.365 41 W HA 0.472 5.132 4.660 0.000 0.000 0.316 41 W C -0.914 175.599 176.519 -0.010 0.000 1.164 41 W CA -0.396 57.034 57.345 0.141 0.000 1.204 41 W CB 0.697 30.190 29.460 0.054 0.000 1.213 41 W HN 0.420 nan 8.180 nan 0.000 0.539 42 Y N 1.245 121.866 120.300 0.534 0.000 2.545 42 Y HA 0.321 4.871 4.550 0.000 0.000 0.348 42 Y C -0.243 175.844 175.900 0.312 0.000 1.002 42 Y CA -1.231 57.117 58.100 0.413 0.000 1.039 42 Y CB 2.398 41.156 38.460 0.496 0.000 1.271 42 Y HN 0.286 nan 8.280 nan 0.000 0.467 43 Q N 2.955 122.951 119.800 0.325 0.000 2.304 43 Q HA 0.349 4.689 4.340 0.000 0.000 0.270 43 Q C -1.685 174.337 176.000 0.037 0.000 1.035 43 Q CA -0.876 54.918 55.803 -0.015 0.000 0.781 43 Q CB 2.003 30.700 28.738 -0.068 0.000 1.261 43 Q HN 0.767 nan 8.270 nan 0.000 0.444 44 Q N 2.659 122.414 119.800 -0.075 0.000 2.327 44 Q HA 0.376 4.716 4.340 0.000 0.000 0.270 44 Q C -1.302 174.649 176.000 -0.081 0.000 1.022 44 Q CA -0.418 55.389 55.803 0.007 0.000 0.773 44 Q CB 1.765 30.587 28.738 0.139 0.000 1.251 44 Q HN 0.575 nan 8.270 nan 0.000 0.457 45 S N 5.202 120.881 115.700 -0.036 0.000 4.120 45 S HA 0.183 4.653 4.470 0.000 0.000 0.196 45 S C 0.809 175.408 174.600 -0.001 0.000 1.447 45 S CA -0.187 57.994 58.200 -0.033 0.000 0.939 45 S CB -0.711 62.490 63.200 0.002 0.000 1.496 45 S HN 0.856 nan 8.310 nan 0.000 0.460 46 L N 0.680 121.900 121.223 -0.006 0.000 3.683 46 L HA -0.338 4.002 4.340 0.000 0.000 0.053 46 L C 0.311 177.199 176.870 0.029 0.000 4.276 46 L CA 1.787 56.639 54.840 0.019 0.000 0.727 46 L CB -0.519 41.560 42.059 0.034 0.000 3.467 46 L HN 0.406 nan 8.230 nan 0.000 0.839 47 D N 0.587 121.006 120.400 0.031 0.000 3.035 47 D HA 0.225 4.865 4.640 0.000 0.000 0.290 47 D C -0.074 176.243 176.300 0.028 0.000 1.360 47 D CA 0.146 54.164 54.000 0.030 0.000 0.862 47 D CB 0.688 41.508 40.800 0.032 0.000 1.078 47 D HN 0.227 nan 8.370 nan 0.000 0.487 48 Q N -0.448 119.369 119.800 0.028 0.000 2.668 48 Q HA 0.554 4.894 4.340 0.000 0.000 0.298 48 Q C 0.361 176.382 176.000 0.034 0.000 1.071 48 Q CA -0.911 54.911 55.803 0.031 0.000 0.789 48 Q CB 1.900 30.659 28.738 0.035 0.000 1.497 48 Q HN 0.199 nan 8.270 nan 0.000 0.460 49 G N 0.044 108.869 108.800 0.041 0.000 2.588 49 G HA2 0.401 4.361 3.960 0.000 0.000 0.281 49 G HA3 0.401 4.361 3.960 0.000 0.000 0.281 49 G C -0.616 174.330 174.900 0.076 0.000 1.236 49 G CA -0.483 44.644 45.100 0.044 0.000 0.969 49 G HN 0.267 nan 8.290 nan 0.000 0.504 50 L N 1.329 122.601 121.223 0.082 0.000 2.278 50 L HA 0.267 4.608 4.340 0.000 0.000 0.287 50 L C -0.181 176.865 176.870 0.293 0.000 1.072 50 L CA 0.094 55.034 54.840 0.167 0.000 0.819 50 L CB 0.960 43.032 42.059 0.022 0.000 1.176 50 L HN 0.418 nan 8.230 nan 0.000 0.435 51 Q N 3.503 123.504 119.800 0.335 0.000 2.307 51 Q HA 0.266 4.606 4.340 0.000 0.000 0.262 51 Q C -0.561 175.632 176.000 0.322 0.000 0.961 51 Q CA -0.675 55.311 55.803 0.306 0.000 0.882 51 Q CB 2.385 31.232 28.738 0.181 0.000 1.264 51 Q HN 0.408 nan 8.270 nan 0.000 0.446 52 F N 3.181 123.216 119.950 0.141 0.000 2.578 52 F HA -0.041 4.486 4.527 0.000 0.000 0.381 52 F C 0.211 175.947 175.800 -0.106 0.000 1.069 52 F CA 0.323 58.188 58.000 -0.224 0.000 1.231 52 F CB 0.447 39.399 39.000 -0.079 0.000 1.086 52 F HN 0.579 nan 8.300 nan 0.000 0.564 53 L N 5.942 126.515 121.223 -1.082 0.000 2.228 53 L HA 0.344 4.684 4.340 0.000 0.000 0.196 53 L C 0.345 176.666 176.870 -0.915 0.000 1.162 53 L CA 0.161 54.604 54.840 -0.661 0.000 0.801 53 L CB 0.083 42.009 42.059 -0.221 0.000 0.983 53 L HN 0.641 nan 8.230 nan 0.000 0.471 54 I N -1.806 118.240 120.570 -0.873 0.000 3.181 54 I HA 0.610 4.780 4.170 0.000 0.000 0.311 54 I C -1.912 174.101 176.117 -0.173 0.000 1.287 54 I CA -0.795 60.228 61.300 -0.462 0.000 0.958 54 I CB 2.512 40.416 38.000 -0.159 0.000 1.294 54 I HN 0.088 nan 8.210 nan 0.000 0.467 55 A N 3.084 125.823 122.820 -0.135 0.000 2.517 55 A HA 0.726 5.046 4.320 0.000 0.000 0.297 55 A C -2.272 175.025 177.584 -0.477 0.000 1.050 55 A CA -0.283 51.629 52.037 -0.208 0.000 0.694 55 A CB 1.119 19.952 19.000 -0.278 0.000 1.277 55 A HN 0.578 nan 8.150 nan 0.000 0.400 56 Y N 0.270 120.480 120.300 -0.151 0.000 2.468 56 Y HA 0.569 5.119 4.550 0.000 0.000 0.342 56 Y C 0.601 176.470 175.900 -0.051 0.000 1.021 56 Y CA -0.223 57.840 58.100 -0.062 0.000 1.079 56 Y CB 1.626 40.066 38.460 -0.034 0.000 1.226 56 Y HN 0.851 nan 8.280 nan 0.000 0.460 57 Y N 1.180 121.509 120.300 0.048 0.000 2.737 57 Y HA 0.174 4.724 4.550 0.000 0.000 0.190 57 Y C 1.390 177.326 175.900 0.061 0.000 0.946 57 Y CA 0.692 58.813 58.100 0.034 0.000 1.347 57 Y CB -0.101 38.370 38.460 0.019 0.000 1.071 57 Y HN 0.712 nan 8.280 nan 0.000 0.460 58 N N -0.803 118.081 118.700 0.308 0.000 2.349 58 N HA 0.051 4.791 4.740 0.000 0.000 0.180 58 N C 1.616 177.192 175.510 0.109 0.000 1.024 58 N CA 0.742 53.861 53.050 0.115 0.000 0.869 58 N CB -0.194 38.469 38.487 0.293 0.000 1.022 58 N HN 0.577 nan 8.380 nan 0.000 0.433 59 G N -0.144 108.746 108.800 0.151 0.000 2.607 59 G HA2 -0.021 3.939 3.960 0.000 0.000 0.215 59 G HA3 -0.021 3.939 3.960 0.000 0.000 0.215 59 G C -0.147 174.811 174.900 0.097 0.000 1.275 59 G CA 0.325 45.483 45.100 0.097 0.000 0.842 59 G HN 0.379 nan 8.290 nan 0.000 0.555 60 E N -0.609 119.706 120.200 0.192 0.000 4.130 60 E HA -0.009 4.341 4.350 0.000 0.000 0.352 60 E C -0.601 176.096 176.600 0.162 0.000 1.128 60 E CA -0.195 56.302 56.400 0.162 0.000 0.666 60 E CB -0.309 29.481 29.700 0.149 0.000 1.138 60 E HN 0.449 nan 8.360 nan 0.000 0.574 67 A N 0.320 123.092 122.820 -0.079 0.000 2.601 67 A HA 0.661 4.981 4.320 0.000 0.000 0.291 67 A C -1.826 175.808 177.584 0.084 0.000 1.075 67 A CA -0.675 51.388 52.037 0.042 0.000 0.671 67 A CB 1.586 20.651 19.000 0.108 0.000 1.277 67 A HN 0.028 nan 8.150 nan 0.000 0.417 68 K N 0.836 121.336 120.400 0.167 0.000 2.637 68 K HA 0.527 4.847 4.320 0.000 0.000 0.248 68 K C 0.534 177.271 176.600 0.229 0.000 0.971 68 K CA 0.099 56.449 56.287 0.105 0.000 0.858 68 K CB 1.471 33.981 32.500 0.017 0.000 1.170 68 K HN 1.062 nan 8.250 nan 0.000 0.443 69 G N 1.892 110.788 108.800 0.159 0.000 3.224 69 G HA2 -0.012 3.949 3.960 0.000 0.000 0.161 69 G HA3 -0.012 3.949 3.960 0.000 0.000 0.161 69 G C 0.196 175.131 174.900 0.058 0.000 1.872 69 G CA -0.229 45.002 45.100 0.218 0.000 1.012 69 G HN 0.717 nan 8.290 nan 0.000 0.504 70 N N 0.849 119.550 118.700 0.003 0.000 2.467 70 N HA 0.201 4.941 4.740 0.000 0.000 0.278 70 N C 0.329 175.851 175.510 0.021 0.000 1.306 70 N CA -0.166 52.900 53.050 0.028 0.000 0.905 70 N CB 0.470 38.993 38.487 0.059 0.000 1.236 70 N HN 0.425 nan 8.380 nan 0.000 0.509 71 I N -1.028 119.541 120.570 -0.002 0.000 3.003 71 I HA 0.004 4.174 4.170 0.000 0.000 0.294 71 I C 0.103 176.222 176.117 0.004 0.000 1.237 71 I CA -0.067 61.270 61.300 0.062 0.000 1.417 71 I CB 0.348 38.373 38.000 0.040 0.000 1.340 71 I HN -0.238 nan 8.210 nan 0.000 0.594 75 R N 0.061 120.415 120.500 -0.244 0.000 2.210 75 R HA 0.217 4.557 4.340 0.000 0.000 0.203 75 R C -0.085 176.158 176.300 -0.095 0.000 1.010 75 R CA 0.329 56.296 56.100 -0.221 0.000 1.008 75 R CB 0.227 30.332 30.300 -0.325 0.000 0.923 75 R HN -0.103 nan 8.270 nan 0.000 0.469 76 F N -0.184 119.729 119.950 -0.063 0.000 2.408 76 F HA 0.402 4.929 4.527 0.000 0.000 0.325 76 F C 0.519 176.260 175.800 -0.099 0.000 1.082 76 F CA -1.270 56.671 58.000 -0.099 0.000 1.032 76 F CB 1.595 40.526 39.000 -0.114 0.000 1.259 76 F HN -0.125 nan 8.300 nan 0.000 0.503 77 S N 0.275 116.027 115.700 0.087 0.000 2.552 77 S HA 0.929 5.399 4.470 0.000 0.000 0.272 77 S C -1.411 173.138 174.600 -0.086 0.000 1.150 77 S CA -0.264 57.938 58.200 0.003 0.000 0.849 77 S CB 1.613 64.810 63.200 -0.005 0.000 1.113 77 S HN 1.408 nan 8.310 nan 0.000 0.458 78 A N 1.362 124.153 122.820 -0.048 0.000 2.599 78 A HA 0.881 5.201 4.320 0.000 0.000 0.290 78 A C -1.382 176.121 177.584 -0.134 0.000 1.101 78 A CA -0.635 51.316 52.037 -0.142 0.000 0.674 78 A CB 1.735 20.580 19.000 -0.258 0.000 1.277 78 A HN 1.049 nan 8.150 nan 0.000 0.419 79 Q N -0.139 119.395 119.800 -0.443 0.000 2.553 79 Q HA 0.582 4.922 4.340 0.000 0.000 0.293 79 Q C -1.667 173.744 176.000 -0.980 0.000 1.038 79 Q CA -0.535 54.867 55.803 -0.669 0.000 0.777 79 Q CB 2.066 30.397 28.738 -0.679 0.000 1.487 79 Q HN 0.789 nan 8.270 nan 0.000 0.426 80 Q N 2.218 121.486 119.800 -0.887 0.000 2.327 80 Q HA 0.336 4.677 4.340 0.000 0.000 0.270 80 Q C -1.349 174.410 176.000 -0.401 0.000 1.022 80 Q CA -0.392 55.080 55.803 -0.552 0.000 0.773 80 Q CB 0.844 29.370 28.738 -0.354 0.000 1.251 80 Q HN 0.501 nan 8.270 nan 0.000 0.457 84 D N 1.290 121.789 120.400 0.165 0.000 2.143 84 D HA -0.080 4.560 4.640 0.000 0.000 0.230 84 D C 1.296 177.664 176.300 0.112 0.000 1.058 84 D CA 1.667 55.739 54.000 0.121 0.000 0.947 84 D CB -0.594 40.271 40.800 0.108 0.000 1.269 84 D HN 0.309 nan 8.370 nan 0.000 0.498 85 L N -2.921 118.396 121.223 0.158 0.000 4.747 85 L HA 0.102 4.443 4.340 0.000 0.000 0.474 85 L C -0.321 176.624 176.870 0.126 0.000 0.968 85 L CA -0.528 54.369 54.840 0.094 0.000 1.822 85 L CB -0.135 41.946 42.059 0.037 0.000 1.767 85 L HN 0.318 nan 8.230 nan 0.000 0.617 86 H N -0.664 118.452 119.070 0.076 0.000 2.707 86 H HA 0.499 5.055 4.556 0.000 0.000 0.359 86 H C 0.001 175.440 175.328 0.184 0.000 1.113 86 H CA 0.249 56.349 56.048 0.086 0.000 1.422 86 H CB 1.240 31.028 29.762 0.044 0.000 1.443 86 H HN -0.011 nan 8.280 nan 0.000 0.591 87 S N 1.640 117.328 115.700 -0.020 0.000 2.681 87 S HA 0.340 4.811 4.470 0.000 0.000 0.299 87 S C -0.899 173.777 174.600 0.127 0.000 1.113 87 S CA -0.878 57.336 58.200 0.022 0.000 1.013 87 S CB 0.851 64.192 63.200 0.236 0.000 1.076 87 S HN 0.831 nan 8.310 nan 0.000 0.534 88 E N 1.361 121.618 120.200 0.095 0.000 2.274 88 E HA 0.352 4.702 4.350 0.000 0.000 0.269 88 E C -1.768 174.700 176.600 -0.220 0.000 0.891 88 E CA -0.516 55.910 56.400 0.043 0.000 0.784 88 E CB 1.954 31.763 29.700 0.183 0.000 1.225 88 E HN 0.451 nan 8.360 nan 0.000 0.412 89 L N 3.987 124.901 121.223 -0.515 0.000 2.313 89 L HA 0.455 4.795 4.340 0.000 0.000 0.283 89 L C -1.211 175.347 176.870 -0.520 0.000 1.013 89 L CA -0.306 54.072 54.840 -0.770 0.000 0.816 89 L CB 0.921 42.027 42.059 -1.588 0.000 1.236 89 L HN 0.365 nan 8.230 nan 0.000 0.419 90 N N 6.701 125.189 118.700 -0.354 0.000 2.372 90 N HA 0.456 5.196 4.740 0.000 0.000 0.291 90 N C -1.361 174.029 175.510 -0.200 0.000 1.024 90 N CA -0.376 52.533 53.050 -0.235 0.000 0.873 90 N CB 2.297 40.712 38.487 -0.120 0.000 1.206 90 N HN 0.547 nan 8.380 nan 0.000 0.486 91 L N 1.713 122.810 121.223 -0.210 0.000 2.356 91 L HA 0.300 4.640 4.340 0.000 0.000 0.264 91 L C 0.443 177.341 176.870 0.047 0.000 1.029 91 L CA -0.633 54.131 54.840 -0.127 0.000 0.897 91 L CB 0.749 42.535 42.059 -0.455 0.000 1.256 91 L HN 0.467 nan 8.230 nan 0.000 0.444 92 S N -0.103 115.683 115.700 0.142 0.000 2.646 92 S HA 0.473 4.943 4.470 0.000 0.000 0.276 92 S C 0.684 175.334 174.600 0.083 0.000 1.222 92 S CA -0.563 57.680 58.200 0.072 0.000 1.014 92 S CB 1.606 64.830 63.200 0.040 0.000 0.991 92 S HN 0.542 nan 8.310 nan 0.000 0.533 93 S N 0.088 115.814 115.700 0.044 0.000 3.682 93 S HA -0.125 4.345 4.470 0.000 0.000 0.354 93 S C 0.271 174.904 174.600 0.056 0.000 1.034 93 S CA 0.176 58.396 58.200 0.034 0.000 1.084 93 S CB -1.980 61.225 63.200 0.010 0.000 0.903 93 S HN 0.668 nan 8.310 nan 0.000 0.470 94 L N 1.116 122.382 121.223 0.072 0.000 2.593 94 L HA -0.028 4.312 4.340 0.000 0.000 0.287 94 L C 1.091 178.011 176.870 0.082 0.000 1.243 94 L CA 0.954 55.852 54.840 0.096 0.000 0.890 94 L CB 0.135 42.234 42.059 0.066 0.000 1.134 94 L HN 0.419 nan 8.230 nan 0.000 0.502 95 E N 2.524 122.786 120.200 0.103 0.000 2.232 95 E HA 0.233 4.583 4.350 0.000 0.000 0.264 95 E C 0.636 177.290 176.600 0.091 0.000 0.973 95 E CA -0.872 55.577 56.400 0.081 0.000 0.849 95 E CB 1.541 31.282 29.700 0.069 0.000 1.198 95 E HN 0.454 nan 8.360 nan 0.000 0.407 96 L N 0.694 121.963 121.223 0.077 0.000 2.083 96 L HA -0.084 4.256 4.340 0.000 0.000 0.209 96 L C 1.886 178.810 176.870 0.090 0.000 1.083 96 L CA 1.509 56.398 54.840 0.082 0.000 0.752 96 L CB -0.209 41.895 42.059 0.075 0.000 0.899 96 L HN 0.727 nan 8.230 nan 0.000 0.433 97 G N -1.665 107.188 108.800 0.088 0.000 3.279 97 G HA2 -0.084 3.876 3.960 0.000 0.000 0.230 97 G HA3 -0.084 3.876 3.960 0.000 0.000 0.230 97 G C 0.621 175.596 174.900 0.125 0.000 1.230 97 G CA -0.015 45.139 45.100 0.091 0.000 0.891 97 G HN 0.234 nan 8.290 nan 0.000 0.518 98 D N 0.143 120.636 120.400 0.155 0.000 2.323 98 D HA 0.040 4.680 4.640 0.000 0.000 0.218 98 D C 1.389 177.812 176.300 0.206 0.000 0.973 98 D CA 0.225 54.366 54.000 0.235 0.000 0.890 98 D CB 0.026 40.988 40.800 0.270 0.000 1.011 98 D HN 0.071 nan 8.370 nan 0.000 0.499 99 S N 0.837 116.624 115.700 0.146 0.000 2.953 99 S HA 0.292 4.762 4.470 0.000 0.000 0.348 99 S C 0.386 175.034 174.600 0.080 0.000 1.215 99 S CA 0.504 58.778 58.200 0.122 0.000 1.019 99 S CB 0.233 63.487 63.200 0.091 0.000 0.726 99 S HN 0.439 nan 8.310 nan 0.000 0.503 100 A N 3.097 125.952 122.820 0.058 0.000 2.462 100 A HA 0.583 4.903 4.320 0.000 0.000 0.299 100 A C -1.978 175.485 177.584 -0.203 0.000 1.047 100 A CA -0.892 51.078 52.037 -0.113 0.000 0.581 100 A CB 0.397 19.243 19.000 -0.257 0.000 1.466 100 A HN 0.563 nan 8.150 nan 0.000 0.616 101 L N 0.711 121.704 121.223 -0.383 0.000 2.296 101 L HA 0.602 4.942 4.340 0.000 0.000 0.286 101 L C -1.535 174.895 176.870 -0.733 0.000 1.023 101 L CA -0.382 54.161 54.840 -0.495 0.000 0.812 101 L CB 1.298 43.023 42.059 -0.557 0.000 1.223 101 L HN 0.635 nan 8.230 nan 0.000 0.421 102 Y N 3.167 123.257 120.300 -0.350 0.000 2.342 102 Y HA 0.434 4.984 4.550 0.000 0.000 0.338 102 Y C -0.555 175.275 175.900 -0.115 0.000 0.965 102 Y CA -0.532 57.504 58.100 -0.107 0.000 1.159 102 Y CB 0.901 39.377 38.460 0.026 0.000 1.157 102 Y HN 0.270 nan 8.280 nan 0.000 0.486 103 F N 2.840 123.027 119.950 0.396 0.000 2.361 103 F HA 0.374 4.902 4.527 0.000 0.000 0.364 103 F C 0.385 176.395 175.800 0.350 0.000 1.117 103 F CA -1.305 56.898 58.000 0.337 0.000 1.071 103 F CB 0.698 39.857 39.000 0.265 0.000 1.188 103 F HN 0.517 nan 8.300 nan 0.000 0.464 104 c N 3.789 122.506 118.600 0.195 0.000 2.539 104 c HA 0.914 5.484 4.570 0.000 0.000 0.392 104 c C 0.075 174.127 174.090 -0.063 0.000 1.269 104 c CA -0.178 55.946 56.329 -0.342 0.000 2.250 104 c CB -0.513 41.429 42.510 -0.946 0.000 2.584 104 c HN 0.976 nan 8.230 nan 0.000 0.589 105 A N 3.570 126.292 122.820 -0.164 0.000 2.498 105 A HA 0.832 5.152 4.320 0.000 0.000 0.298 105 A C -0.428 177.088 177.584 -0.114 0.000 1.075 105 A CA -0.022 51.827 52.037 -0.313 0.000 0.714 105 A CB 1.504 19.976 19.000 -0.880 0.000 1.299 105 A HN 1.946 nan 8.150 nan 0.000 0.407 106 S N 0.972 116.613 115.700 -0.098 0.000 2.733 106 S HA 0.608 5.078 4.470 0.000 0.000 0.307 106 S C 0.008 174.656 174.600 0.080 0.000 1.127 106 S CA 0.224 58.446 58.200 0.037 0.000 1.097 106 S CB 0.758 63.972 63.200 0.023 0.000 1.003 106 S HN 1.920 nan 8.310 nan 0.000 0.477 107 S N 3.346 119.126 115.700 0.133 0.000 2.634 107 S HA 0.901 5.371 4.470 0.000 0.000 0.261 107 S C 0.434 175.109 174.600 0.124 0.000 1.271 107 S CA 0.010 58.248 58.200 0.064 0.000 0.985 107 S CB 0.545 63.817 63.200 0.120 0.000 0.968 107 S HN 2.588 nan 8.310 nan 0.000 0.568 108 A N 0.233 123.115 122.820 0.104 0.000 2.436 108 A HA 0.262 4.582 4.320 0.000 0.000 0.681 108 A C 0.144 177.822 177.584 0.158 0.000 0.159 108 A CA 0.005 52.115 52.037 0.123 0.000 0.073 108 A CB -0.789 18.275 19.000 0.107 0.000 3.940 108 A HN 0.981 nan 8.150 nan 0.000 0.545 109 R N -0.046 120.525 120.500 0.117 0.000 2.476 109 R HA 0.306 4.646 4.340 0.000 0.000 0.276 109 R C 0.881 177.222 176.300 0.068 0.000 0.941 109 R CA 1.013 57.167 56.100 0.089 0.000 1.088 109 R CB 0.168 30.513 30.300 0.076 0.000 1.216 109 R HN 0.791 nan 8.270 nan 0.000 0.533 110 S N -1.279 114.457 115.700 0.059 0.000 2.523 110 S HA 0.273 4.743 4.470 0.000 0.000 0.217 110 S C 0.532 175.138 174.600 0.009 0.000 0.996 110 S CA -0.006 58.215 58.200 0.036 0.000 0.921 110 S CB 1.735 64.960 63.200 0.042 0.000 0.829 110 S HN 0.292 nan 8.310 nan 0.000 0.495 111 G N 3.111 111.906 108.800 -0.009 0.000 3.003 111 G HA2 0.472 4.432 3.960 0.000 0.000 0.293 111 G HA3 0.472 4.432 3.960 0.000 0.000 0.293 111 G C -0.398 174.451 174.900 -0.085 0.000 1.553 111 G CA -0.678 44.420 45.100 -0.003 0.000 1.078 111 G HN 0.114 nan 8.290 nan 0.000 0.550 112 E N 2.161 122.275 120.200 -0.143 0.000 2.410 112 E HA 0.185 4.536 4.350 0.000 0.000 0.255 112 E C -0.328 175.991 176.600 -0.469 0.000 1.194 112 E CA -0.423 55.770 56.400 -0.345 0.000 0.955 112 E CB 1.304 30.698 29.700 -0.510 0.000 0.988 112 E HN 0.223 nan 8.360 nan 0.000 0.461 113 L N 1.755 122.648 121.223 -0.550 0.000 2.280 113 L HA 0.311 4.651 4.340 0.000 0.000 0.287 113 L C -0.667 175.784 176.870 -0.697 0.000 1.023 113 L CA -0.639 53.855 54.840 -0.578 0.000 0.819 113 L CB 0.130 41.850 42.059 -0.565 0.000 1.212 113 L HN 0.384 nan 8.230 nan 0.000 0.420 114 F N 3.316 123.108 119.950 -0.263 0.000 2.390 114 F HA 0.368 4.895 4.527 0.000 0.000 0.361 114 F C 0.350 176.008 175.800 -0.236 0.000 1.124 114 F CA -0.255 57.653 58.000 -0.155 0.000 1.149 114 F CB 0.502 39.450 39.000 -0.087 0.000 1.160 114 F HN 0.212 nan 8.300 nan 0.000 0.501 115 F N 1.150 121.120 119.950 0.034 0.000 2.370 115 F HA 0.615 5.142 4.527 0.000 0.000 0.319 115 F C 1.120 176.939 175.800 0.032 0.000 1.129 115 F CA -0.364 57.629 58.000 -0.013 0.000 1.109 115 F CB 0.725 39.628 39.000 -0.162 0.000 1.262 115 F HN 0.487 nan 8.300 nan 0.000 0.534 116 G N 0.065 109.028 108.800 0.273 0.000 2.531 116 G HA2 0.290 4.250 3.960 0.000 0.000 0.313 116 G HA3 0.290 4.250 3.960 0.000 0.000 0.313 116 G C -0.146 174.903 174.900 0.249 0.000 1.238 116 G CA -0.397 44.824 45.100 0.201 0.000 0.994 116 G HN 0.557 nan 8.290 nan 0.000 0.493 117 E N -0.397 119.915 120.200 0.186 0.000 2.485 117 E HA 0.293 4.643 4.350 0.000 0.000 0.194 117 E C 1.391 178.144 176.600 0.255 0.000 1.098 117 E CA 0.859 57.369 56.400 0.183 0.000 0.878 117 E CB -0.581 29.176 29.700 0.095 0.000 0.939 117 E HN 1.023 nan 8.360 nan 0.000 0.503 118 G N 0.386 109.401 108.800 0.358 0.000 2.881 118 G HA2 -0.217 3.744 3.960 0.000 0.000 0.681 118 G HA3 -0.217 3.744 3.960 0.000 0.000 0.681 118 G C -0.151 174.692 174.900 -0.095 0.000 1.567 118 G CA 0.081 45.244 45.100 0.104 0.000 1.013 118 G HN 0.543 nan 8.290 nan 0.000 0.580 119 S N 1.243 116.845 115.700 -0.163 0.000 2.605 119 S HA 0.688 5.158 4.470 0.000 0.000 0.308 119 S C -0.090 174.420 174.600 -0.151 0.000 1.113 119 S CA -0.719 57.381 58.200 -0.168 0.000 1.049 119 S CB 1.974 65.141 63.200 -0.056 0.000 1.001 119 S HN 0.873 nan 8.310 nan 0.000 0.480 120 R N 2.872 123.233 120.500 -0.233 0.000 2.202 120 R HA 0.359 4.699 4.340 0.000 0.000 0.334 120 R C -1.183 175.177 176.300 0.100 0.000 1.036 120 R CA -0.708 55.343 56.100 -0.082 0.000 0.878 120 R CB 0.735 30.953 30.300 -0.137 0.000 1.067 120 R HN 0.730 nan 8.270 nan 0.000 0.457 121 L N 4.165 125.473 121.223 0.142 0.000 2.265 121 L HA 0.362 4.702 4.340 0.000 0.000 0.289 121 L C -0.773 176.166 176.870 0.115 0.000 1.033 121 L CA 0.151 55.070 54.840 0.132 0.000 0.814 121 L CB 1.643 43.804 42.059 0.169 0.000 1.203 121 L HN 0.467 nan 8.230 nan 0.000 0.423 122 T N 4.945 119.523 114.554 0.039 0.000 2.788 122 T HA 0.507 4.857 4.350 0.000 0.000 0.296 122 T C -0.362 174.330 174.700 -0.012 0.000 1.009 122 T CA -0.433 61.654 62.100 -0.022 0.000 0.949 122 T CB 0.985 69.731 68.868 -0.202 0.000 0.946 122 T HN 0.315 nan 8.240 nan 0.000 0.453 123 V N 5.511 125.445 119.914 0.034 0.000 2.370 123 V HA 0.480 4.600 4.120 0.000 0.000 0.279 123 V C 0.002 176.135 176.094 0.065 0.000 1.029 123 V CA -0.754 61.574 62.300 0.047 0.000 0.870 123 V CB 1.024 32.887 31.823 0.066 0.000 0.984 123 V HN 0.753 nan 8.190 nan 0.000 0.451 124 L N 2.554 123.820 121.223 0.072 0.000 2.313 124 L HA 0.544 4.884 4.340 0.000 0.000 0.268 124 L C 1.394 178.320 176.870 0.095 0.000 1.010 124 L CA -0.712 54.193 54.840 0.108 0.000 0.814 124 L CB 1.956 44.103 42.059 0.146 0.000 1.304 124 L HN 0.532 nan 8.230 nan 0.000 0.441 125 E N 1.031 121.291 120.200 0.101 0.000 2.038 125 E HA -0.153 4.197 4.350 0.000 0.000 0.195 125 E C -0.418 176.221 176.600 0.066 0.000 1.000 125 E CA 1.448 57.893 56.400 0.074 0.000 0.803 125 E CB 0.121 29.862 29.700 0.068 0.000 0.750 125 E HN 0.732 nan 8.360 nan 0.000 0.448 126 D N -2.740 117.707 120.400 0.077 0.000 2.648 126 D HA 0.067 4.707 4.640 0.000 0.000 0.244 126 D C 0.607 176.969 176.300 0.103 0.000 1.244 126 D CA -0.527 53.516 54.000 0.072 0.000 0.772 126 D CB 0.251 41.074 40.800 0.039 0.000 1.379 126 D HN -0.095 nan 8.370 nan 0.000 0.428 127 L N 0.385 121.684 121.223 0.127 0.000 2.376 127 L HA -0.072 4.268 4.340 0.000 0.000 0.219 127 L C 2.174 179.193 176.870 0.248 0.000 1.133 127 L CA 0.772 55.737 54.840 0.209 0.000 0.816 127 L CB -0.625 41.601 42.059 0.278 0.000 0.933 127 L HN 0.509 nan 8.230 nan 0.000 0.449 128 K N 1.006 121.467 120.400 0.101 0.000 2.228 128 K HA -0.198 4.122 4.320 0.000 0.000 0.205 128 K C 1.004 177.590 176.600 -0.023 0.000 1.045 128 K CA 1.899 58.173 56.287 -0.021 0.000 0.931 128 K CB -0.690 31.742 32.500 -0.114 0.000 0.727 128 K HN 0.408 nan 8.250 nan 0.000 0.458 129 N N 0.869 119.568 118.700 -0.002 0.000 2.346 129 N HA 0.059 4.799 4.740 0.000 0.000 0.225 129 N C -0.798 174.667 175.510 -0.075 0.000 1.144 129 N CA -0.233 52.769 53.050 -0.080 0.000 0.837 129 N CB 0.446 38.882 38.487 -0.086 0.000 1.069 129 N HN -0.033 nan 8.380 nan 0.000 0.487 130 V N 1.217 121.054 119.914 -0.129 0.000 2.407 130 V HA 0.439 4.559 4.120 0.000 0.000 0.278 130 V C -0.770 175.127 176.094 -0.328 0.000 1.037 130 V CA -0.479 61.858 62.300 0.061 0.000 0.900 130 V CB 0.106 32.019 31.823 0.150 0.000 0.983 130 V HN 0.087 nan 8.190 nan 0.000 0.459 131 F N 5.590 125.723 119.950 0.306 0.000 2.565 131 F HA 0.603 5.130 4.527 0.000 0.000 0.313 131 F C -2.444 173.237 175.800 -0.197 0.000 1.091 131 F CA -2.715 55.352 58.000 0.112 0.000 0.915 131 F CB 2.098 41.159 39.000 0.101 0.000 1.208 131 F HN 0.304 nan 8.300 nan 0.000 0.453 132 P HA 0.268 nan 4.420 nan 0.000 0.274 132 P C -2.710 174.403 177.300 -0.311 0.000 1.231 132 P CA -1.618 61.147 63.100 -0.558 0.000 0.790 132 P CB 0.238 31.852 31.700 -0.142 0.000 0.951 133 P HA 0.234 nan 4.420 nan 0.000 0.280 133 P C -0.380 176.882 177.300 -0.063 0.000 1.244 133 P CA -0.017 63.010 63.100 -0.123 0.000 0.784 133 P CB 0.585 32.098 31.700 -0.311 0.000 0.913 134 E N 0.768 120.979 120.200 0.017 0.000 2.313 134 E HA 0.400 4.750 4.350 0.000 0.000 0.272 134 E C -0.459 176.151 176.600 0.017 0.000 1.038 134 E CA -0.848 55.558 56.400 0.010 0.000 0.863 134 E CB 1.073 30.788 29.700 0.025 0.000 1.060 134 E HN 0.268 nan 8.360 nan 0.000 0.402 135 V N -1.178 118.734 119.914 -0.003 0.000 2.789 135 V HA 0.918 5.038 4.120 0.000 0.000 0.311 135 V C -0.861 175.233 176.094 -0.001 0.000 1.073 135 V CA -0.846 61.453 62.300 -0.002 0.000 0.921 135 V CB 1.564 33.355 31.823 -0.054 0.000 1.009 135 V HN 0.699 nan 8.190 nan 0.000 0.426 136 A N 3.397 126.238 122.820 0.035 0.000 2.449 136 A HA 0.904 5.224 4.320 0.000 0.000 0.302 136 A C -0.907 176.685 177.584 0.013 0.000 1.048 136 A CA -0.738 51.278 52.037 -0.035 0.000 0.708 136 A CB 2.111 21.044 19.000 -0.113 0.000 1.274 136 A HN 1.296 nan 8.150 nan 0.000 0.410 137 V N 1.615 121.486 119.914 -0.073 0.000 2.472 137 V HA 0.516 4.636 4.120 0.000 0.000 0.290 137 V C -1.133 174.899 176.094 -0.103 0.000 1.037 137 V CA -0.105 62.232 62.300 0.062 0.000 0.908 137 V CB 1.084 32.976 31.823 0.115 0.000 0.985 137 V HN 0.669 nan 8.190 nan 0.000 0.454 138 F N 2.629 122.619 119.950 0.067 0.000 2.403 138 F HA 0.429 4.956 4.527 0.000 0.000 0.355 138 F C 0.786 176.547 175.800 -0.065 0.000 1.119 138 F CA -0.798 57.211 58.000 0.015 0.000 1.007 138 F CB 0.959 39.963 39.000 0.006 0.000 1.194 138 F HN 0.500 nan 8.300 nan 0.000 0.443 139 E N 3.791 124.006 120.200 0.025 0.000 2.436 139 E HA 0.064 4.415 4.350 0.000 0.000 0.262 139 E C -2.268 174.142 176.600 -0.317 0.000 1.063 139 E CA -1.563 54.714 56.400 -0.206 0.000 0.944 139 E CB -0.093 29.592 29.700 -0.026 0.000 0.950 139 E HN 0.231 nan 8.360 nan 0.000 0.444 140 P HA -0.049 nan 4.420 nan 0.000 0.268 140 P C -0.449 176.680 177.300 -0.285 0.000 1.204 140 P CA 0.116 62.898 63.100 -0.529 0.000 0.768 140 P CB 0.645 31.837 31.700 -0.847 0.000 0.842 141 S N 2.231 117.833 115.700 -0.163 0.000 2.533 141 S HA -0.004 4.466 4.470 0.000 0.000 0.282 141 S C 1.367 175.940 174.600 -0.045 0.000 1.304 141 S CA -0.285 57.870 58.200 -0.075 0.000 1.063 141 S CB -0.062 63.104 63.200 -0.056 0.000 0.881 141 S HN 0.305 nan 8.310 nan 0.000 0.493 142 E N 3.811 124.013 120.200 0.004 0.000 2.209 142 E HA -0.146 4.204 4.350 0.000 0.000 0.196 142 E C 2.140 178.761 176.600 0.035 0.000 0.993 142 E CA 1.306 57.730 56.400 0.041 0.000 0.819 142 E CB -0.513 29.226 29.700 0.065 0.000 0.745 142 E HN 0.780 nan 8.360 nan 0.000 0.477 143 A N 1.242 124.072 122.820 0.016 0.000 1.858 143 A HA -0.230 4.091 4.320 0.000 0.000 0.216 143 A C 2.162 179.766 177.584 0.033 0.000 1.190 143 A CA 1.724 53.772 52.037 0.018 0.000 0.617 143 A CB -0.521 18.471 19.000 -0.014 0.000 0.827 143 A HN 0.298 nan 8.150 nan 0.000 0.443 144 E N -0.165 120.036 120.200 0.001 0.000 2.058 144 E HA -0.207 4.143 4.350 0.000 0.000 0.194 144 E C 1.931 178.557 176.600 0.044 0.000 0.997 144 E CA 1.509 57.916 56.400 0.011 0.000 0.801 144 E CB -0.259 29.416 29.700 -0.043 0.000 0.746 144 E HN 0.663 nan 8.360 nan 0.000 0.450 145 I N 0.750 121.336 120.570 0.027 0.000 2.163 145 I HA -0.298 3.873 4.170 0.000 0.000 0.243 145 I C 2.596 178.755 176.117 0.070 0.000 1.085 145 I CA 1.246 62.577 61.300 0.052 0.000 1.347 145 I CB -0.276 37.770 38.000 0.076 0.000 1.044 145 I HN 0.073 nan 8.210 nan 0.000 0.408 146 S N -0.740 115.006 115.700 0.077 0.000 2.370 146 S HA -0.294 4.176 4.470 0.000 0.000 0.226 146 S C 1.989 176.637 174.600 0.080 0.000 1.033 146 S CA 1.710 59.956 58.200 0.076 0.000 1.011 146 S CB -0.496 62.751 63.200 0.078 0.000 0.852 146 S HN 0.546 nan 8.310 nan 0.000 0.457 147 H N 0.621 119.695 119.070 0.006 0.000 2.535 147 H HA 0.075 4.631 4.556 0.000 0.000 0.273 147 H C 1.688 177.015 175.328 -0.002 0.000 0.983 147 H CA 1.637 57.686 56.048 0.001 0.000 1.238 147 H CB 0.306 30.066 29.762 -0.005 0.000 1.412 147 H HN 0.491 nan 8.280 nan 0.000 0.562 148 T N -3.113 111.484 114.554 0.071 0.000 3.131 148 T HA -0.041 4.309 4.350 0.000 0.000 0.283 148 T C 0.421 175.132 174.700 0.018 0.000 0.906 148 T CA 0.117 62.236 62.100 0.031 0.000 0.882 148 T CB 0.201 69.112 68.868 0.072 0.000 1.208 148 T HN 0.368 nan 8.240 nan 0.000 0.561 149 Q N 1.746 121.564 119.800 0.031 0.000 2.378 149 Q HA -0.225 4.115 4.340 0.000 0.000 0.296 149 Q C -0.925 175.099 176.000 0.039 0.000 1.209 149 Q CA 1.102 56.932 55.803 0.044 0.000 0.910 149 Q CB -2.216 26.547 28.738 0.042 0.000 1.240 149 Q HN 0.588 nan 8.270 nan 0.000 0.499 150 K N -0.078 120.335 120.400 0.020 0.000 2.259 150 K HA 0.826 5.147 4.320 0.000 0.000 0.249 150 K C -0.531 176.046 176.600 -0.038 0.000 0.942 150 K CA -0.223 56.061 56.287 -0.006 0.000 0.816 150 K CB 2.267 34.749 32.500 -0.030 0.000 1.155 150 K HN 0.278 nan 8.250 nan 0.000 0.428 151 A N 1.504 124.279 122.820 -0.075 0.000 2.311 151 A HA 0.453 4.773 4.320 0.000 0.000 0.306 151 A C -0.651 176.761 177.584 -0.287 0.000 1.189 151 A CA -0.549 51.369 52.037 -0.199 0.000 0.791 151 A CB 0.768 19.656 19.000 -0.187 0.000 1.172 151 A HN 0.500 nan 8.150 nan 0.000 0.481 152 T N 4.054 118.424 114.554 -0.306 0.000 2.801 152 T HA 0.457 4.807 4.350 0.000 0.000 0.306 152 T C -0.115 174.373 174.700 -0.353 0.000 1.020 152 T CA -0.040 61.879 62.100 -0.303 0.000 0.948 152 T CB -0.295 68.451 68.868 -0.203 0.000 0.962 152 T HN 0.423 nan 8.240 nan 0.000 0.465 153 L N 3.769 124.724 121.223 -0.447 0.000 2.436 153 L HA 0.503 4.843 4.340 0.000 0.000 0.265 153 L C 0.114 176.915 176.870 -0.115 0.000 1.168 153 L CA -0.158 54.483 54.840 -0.331 0.000 0.815 153 L CB 0.686 42.497 42.059 -0.413 0.000 1.109 153 L HN 0.277 nan 8.230 nan 0.000 0.462 154 V N 1.144 121.138 119.914 0.135 0.000 2.531 154 V HA 0.353 4.473 4.120 0.000 0.000 0.301 154 V C -0.630 175.735 176.094 0.452 0.000 1.034 154 V CA -0.713 61.730 62.300 0.239 0.000 0.865 154 V CB 1.903 33.756 31.823 0.050 0.000 0.995 154 V HN 0.918 nan 8.190 nan 0.000 0.424 155 c N 6.789 125.671 118.600 0.470 0.000 2.341 155 c HA 0.823 5.393 4.570 0.000 0.000 0.338 155 c C -0.609 173.585 174.090 0.175 0.000 1.257 155 c CA -0.479 55.992 56.329 0.236 0.000 1.883 155 c CB 0.387 42.780 42.510 -0.196 0.000 2.334 155 c HN 0.796 nan 8.230 nan 0.000 0.524 156 L N 5.700 127.049 121.223 0.210 0.000 2.343 156 L HA 0.675 5.015 4.340 0.000 0.000 0.278 156 L C 0.169 177.122 176.870 0.140 0.000 0.996 156 L CA 0.132 55.074 54.840 0.171 0.000 0.831 156 L CB 1.357 43.561 42.059 0.242 0.000 1.232 156 L HN 0.894 nan 8.230 nan 0.000 0.413 157 A N 2.811 125.710 122.820 0.130 0.000 2.260 157 A HA 0.802 5.122 4.320 0.000 0.000 0.314 157 A C -0.058 177.699 177.584 0.288 0.000 1.257 157 A CA -0.076 52.056 52.037 0.160 0.000 0.871 157 A CB 0.536 19.599 19.000 0.104 0.000 1.166 157 A HN 0.669 nan 8.150 nan 0.000 0.522 158 T N -1.232 113.470 114.554 0.247 0.000 2.887 158 T HA 0.665 5.015 4.350 0.000 0.000 0.292 158 T C 0.525 175.324 174.700 0.166 0.000 1.087 158 T CA -0.037 62.169 62.100 0.177 0.000 1.009 158 T CB 1.224 70.142 68.868 0.083 0.000 1.203 158 T HN 2.349 nan 8.240 nan 0.000 0.518 159 G N 1.550 110.353 108.800 0.006 0.000 2.370 159 G HA2 -0.033 3.927 3.960 0.000 0.000 0.293 159 G HA3 -0.033 3.927 3.960 0.000 0.000 0.293 159 G C -0.332 174.619 174.900 0.085 0.000 0.992 159 G CA 0.490 45.560 45.100 -0.050 0.000 1.247 159 G HN 1.498 nan 8.290 nan 0.000 0.505 160 F N -0.980 119.027 119.950 0.094 0.000 2.588 160 F HA 0.864 5.391 4.527 0.000 0.000 0.314 160 F C -0.772 175.274 175.800 0.409 0.000 1.069 160 F CA -2.561 55.509 58.000 0.117 0.000 0.931 160 F CB 1.645 40.574 39.000 -0.118 0.000 1.260 160 F HN 0.167 nan 8.300 nan 0.000 0.465 161 Y N 2.967 123.579 120.300 0.519 0.000 2.399 161 Y HA 0.586 5.136 4.550 0.000 0.000 0.327 161 Y C -2.955 173.280 175.900 0.559 0.000 1.111 161 Y CA -1.992 56.425 58.100 0.528 0.000 1.047 161 Y CB 2.656 41.377 38.460 0.437 0.000 1.259 161 Y HN 0.484 nan 8.280 nan 0.000 0.434 162 P HA 0.171 nan 4.420 nan 0.000 0.344 162 P C -0.552 176.859 177.300 0.184 0.000 1.282 162 P CA -0.159 62.738 63.100 -0.339 0.000 0.769 162 P CB 0.861 32.212 31.700 -0.581 0.000 1.561 163 D N -0.763 119.621 120.400 -0.027 0.000 2.948 163 D HA -0.046 4.594 4.640 0.000 0.000 0.241 163 D C -0.672 175.788 176.300 0.266 0.000 1.198 163 D CA 0.432 54.378 54.000 -0.090 0.000 0.926 163 D CB -1.503 39.096 40.800 -0.335 0.000 1.151 163 D HN 0.188 nan 8.370 nan 0.000 0.441 164 H N -0.629 118.519 119.070 0.130 0.000 2.418 164 H HA 0.360 4.916 4.556 0.000 0.000 0.238 164 H C -0.386 174.959 175.328 0.028 0.000 1.403 164 H CA -0.668 55.422 56.048 0.070 0.000 1.419 164 H CB 0.303 30.091 29.762 0.042 0.000 1.463 164 H HN -0.028 nan 8.280 nan 0.000 0.515 165 V N -0.465 119.454 119.914 0.009 0.000 3.160 165 V HA 0.745 4.865 4.120 0.000 0.000 0.310 165 V C -0.766 175.285 176.094 -0.072 0.000 1.181 165 V CA -1.173 61.050 62.300 -0.128 0.000 1.047 165 V CB 3.148 34.752 31.823 -0.364 0.000 1.068 165 V HN 0.472 nan 8.190 nan 0.000 0.441 166 E N 1.981 122.126 120.200 -0.092 0.000 2.274 166 E HA 0.583 4.933 4.350 0.000 0.000 0.269 166 E C -1.396 175.167 176.600 -0.062 0.000 0.891 166 E CA -0.577 55.806 56.400 -0.028 0.000 0.784 166 E CB 2.900 32.623 29.700 0.039 0.000 1.225 166 E HN 0.791 nan 8.360 nan 0.000 0.412 167 L N 2.454 123.643 121.223 -0.055 0.000 2.322 167 L HA 0.637 4.977 4.340 0.000 0.000 0.279 167 L C -0.834 175.979 176.870 -0.094 0.000 1.036 167 L CA -0.226 54.551 54.840 -0.106 0.000 0.807 167 L CB 1.223 43.212 42.059 -0.118 0.000 1.226 167 L HN 0.754 nan 8.230 nan 0.000 0.433 168 S N 2.070 117.686 115.700 -0.140 0.000 2.546 168 S HA 0.502 4.972 4.470 0.000 0.000 0.272 168 S C -1.679 172.844 174.600 -0.127 0.000 1.140 168 S CA -0.787 57.352 58.200 -0.102 0.000 0.920 168 S CB 0.750 63.944 63.200 -0.010 0.000 1.083 168 S HN 0.576 nan 8.310 nan 0.000 0.476 169 W N 1.749 122.982 121.300 -0.111 0.000 2.361 169 W HA 0.612 5.272 4.660 0.000 0.000 0.309 169 W C -1.073 175.371 176.519 -0.124 0.000 1.122 169 W CA -0.216 57.109 57.345 -0.032 0.000 1.208 169 W CB 0.917 30.349 29.460 -0.047 0.000 1.246 169 W HN 0.665 nan 8.180 nan 0.000 0.490 170 W N 3.915 125.304 121.300 0.147 0.000 2.318 170 W HA 0.555 5.215 4.660 0.000 0.000 0.315 170 W C -1.005 175.542 176.519 0.048 0.000 1.033 170 W CA -0.867 56.517 57.345 0.065 0.000 1.275 170 W CB 1.119 30.580 29.460 0.001 0.000 1.250 170 W HN -0.164 nan 8.180 nan 0.000 0.421 171 V N 5.409 125.445 119.914 0.203 0.000 2.347 171 V HA 0.207 4.327 4.120 0.000 0.000 0.280 171 V C 0.098 176.221 176.094 0.049 0.000 1.021 171 V CA -1.097 61.243 62.300 0.067 0.000 0.847 171 V CB 1.079 32.965 31.823 0.104 0.000 0.990 171 V HN 0.687 nan 8.190 nan 0.000 0.444 172 N N 4.487 123.164 118.700 -0.038 0.000 2.725 172 N HA -0.231 4.509 4.740 0.000 0.000 0.251 172 N C 1.206 176.797 175.510 0.135 0.000 1.031 172 N CA 1.263 54.333 53.050 0.034 0.000 0.720 172 N CB -1.073 37.425 38.487 0.018 0.000 0.930 172 N HN 1.463 nan 8.380 nan 0.000 0.543 173 G N -1.304 107.626 108.800 0.217 0.000 2.234 173 G HA2 -0.368 3.592 3.960 0.000 0.000 0.260 173 G HA3 -0.368 3.592 3.960 0.000 0.000 0.260 173 G C 0.005 175.236 174.900 0.551 0.000 0.987 173 G CA 0.969 46.249 45.100 0.300 0.000 0.625 173 G HN 0.524 nan 8.290 nan 0.000 0.532 174 K N 1.151 121.772 120.400 0.369 0.000 2.339 174 K HA 0.479 4.799 4.320 0.000 0.000 0.264 174 K C 0.164 176.700 176.600 -0.107 0.000 0.986 174 K CA -0.570 55.830 56.287 0.189 0.000 0.866 174 K CB 1.976 34.538 32.500 0.103 0.000 1.103 174 K HN 0.413 nan 8.250 nan 0.000 0.441 175 E N 2.642 122.400 120.200 -0.735 0.000 2.437 175 E HA 0.087 4.437 4.350 0.000 0.000 0.263 175 E C -0.515 175.834 176.600 -0.418 0.000 1.030 175 E CA -0.440 55.370 56.400 -0.982 0.000 0.934 175 E CB 0.643 29.450 29.700 -1.487 0.000 0.943 175 E HN 0.354 nan 8.360 nan 0.000 0.444 176 V N 1.324 121.014 119.914 -0.373 0.000 3.102 176 V HA 0.415 4.535 4.120 0.000 0.000 0.312 176 V C -0.054 175.801 176.094 -0.397 0.000 1.135 176 V CA -0.581 61.600 62.300 -0.198 0.000 1.022 176 V CB 1.908 33.679 31.823 -0.086 0.000 1.056 176 V HN 0.908 nan 8.190 nan 0.000 0.436 177 H N 0.371 119.398 119.070 -0.071 0.000 3.622 177 H HA 0.248 4.804 4.556 0.000 0.000 0.259 177 H C 0.827 176.120 175.328 -0.058 0.000 1.145 177 H CA 0.628 56.646 56.048 -0.050 0.000 1.178 177 H CB 1.090 30.823 29.762 -0.049 0.000 1.542 177 H HN 0.789 nan 8.280 nan 0.000 0.586 178 S N 0.124 115.838 115.700 0.023 0.000 2.489 178 S HA 0.442 4.913 4.470 0.000 0.000 0.277 178 S C 1.316 175.854 174.600 -0.102 0.000 1.230 178 S CA 0.240 58.419 58.200 -0.035 0.000 1.053 178 S CB 1.552 64.726 63.200 -0.043 0.000 0.955 178 S HN 0.545 nan 8.310 nan 0.000 0.488 179 G N 0.936 109.671 108.800 -0.108 0.000 2.141 179 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 179 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 179 G C -0.045 174.725 174.900 -0.217 0.000 0.982 179 G CA 0.055 45.060 45.100 -0.159 0.000 0.662 179 G HN 1.706 nan 8.290 nan 0.000 0.527 180 V N -0.197 119.615 119.914 -0.170 0.000 2.555 180 V HA 0.798 4.918 4.120 0.000 0.000 0.302 180 V C -0.165 175.904 176.094 -0.042 0.000 1.038 180 V CA -0.320 61.876 62.300 -0.174 0.000 0.887 180 V CB 1.881 33.632 31.823 -0.121 0.000 0.991 180 V HN 1.079 nan 8.190 nan 0.000 0.434 181 C N 6.088 125.388 119.300 -0.000 0.000 2.571 181 C HA 0.726 5.186 4.460 0.000 0.000 0.343 181 C C -0.177 174.868 174.990 0.093 0.000 1.082 181 C CA 0.158 59.197 59.018 0.035 0.000 1.339 181 C CB 0.300 28.040 27.740 0.000 0.000 1.893 181 C HN 1.164 nan 8.230 nan 0.000 0.445 182 T N 3.533 118.153 114.554 0.111 0.000 2.859 182 T HA 0.431 4.781 4.350 0.000 0.000 0.281 182 T C -0.165 174.583 174.700 0.079 0.000 1.005 182 T CA -0.212 61.959 62.100 0.118 0.000 1.025 182 T CB 0.707 69.650 68.868 0.125 0.000 0.977 182 T HN 0.738 nan 8.240 nan 0.000 0.458 183 D N 5.572 126.018 120.400 0.076 0.000 2.493 183 D HA 0.119 4.759 4.640 0.000 0.000 0.240 183 D C -1.183 175.153 176.300 0.059 0.000 1.142 183 D CA -1.226 52.811 54.000 0.062 0.000 0.872 183 D CB 1.408 42.247 40.800 0.065 0.000 1.173 183 D HN 0.456 nan 8.370 nan 0.000 0.467 184 P HA -0.137 nan 4.420 nan 0.000 0.216 184 P C 0.281 177.609 177.300 0.047 0.000 1.150 184 P CA 1.370 64.496 63.100 0.044 0.000 0.843 184 P CB 0.418 32.139 31.700 0.035 0.000 0.787 185 Q N -2.263 117.569 119.800 0.053 0.000 2.495 185 Q HA 0.426 4.766 4.340 0.000 0.000 0.287 185 Q C -2.693 173.353 176.000 0.076 0.000 1.078 185 Q CA -2.086 53.751 55.803 0.056 0.000 0.793 185 Q CB 1.436 30.206 28.738 0.053 0.000 1.459 185 Q HN -0.093 nan 8.270 nan 0.000 0.422 186 P HA 0.352 nan 4.420 nan 0.000 0.277 186 P C -1.004 176.407 177.300 0.184 0.000 1.271 186 P CA -0.590 62.584 63.100 0.123 0.000 0.795 186 P CB 0.555 32.264 31.700 0.015 0.000 1.101 187 L N 0.619 121.964 121.223 0.204 0.000 2.356 187 L HA 0.355 4.695 4.340 0.000 0.000 0.277 187 L C -0.333 176.598 176.870 0.100 0.000 0.996 187 L CA -0.526 54.396 54.840 0.136 0.000 0.822 187 L CB 1.299 43.398 42.059 0.067 0.000 1.256 187 L HN 0.165 nan 8.230 nan 0.000 0.413 188 K N 4.127 124.540 120.400 0.021 0.000 2.379 188 K HA 0.112 4.432 4.320 0.000 0.000 0.284 188 K C 0.473 176.998 176.600 -0.126 0.000 1.044 188 K CA -0.090 56.101 56.287 -0.160 0.000 0.974 188 K CB 0.909 33.312 32.500 -0.161 0.000 0.962 188 K HN 0.633 nan 8.250 nan 0.000 0.474 189 E N 1.817 121.915 120.200 -0.171 0.000 2.274 189 E HA -0.144 4.206 4.350 0.000 0.000 0.194 189 E C 0.023 176.555 176.600 -0.113 0.000 0.996 189 E CA 0.858 57.182 56.400 -0.127 0.000 0.840 189 E CB 0.263 29.878 29.700 -0.142 0.000 0.772 189 E HN 0.512 nan 8.360 nan 0.000 0.491 190 Q N -0.681 119.040 119.800 -0.133 0.000 2.786 190 Q HA 0.234 4.574 4.340 0.000 0.000 0.240 190 Q C -2.689 173.253 176.000 -0.097 0.000 0.928 190 Q CA -1.885 53.856 55.803 -0.102 0.000 0.721 190 Q CB 1.471 30.149 28.738 -0.100 0.000 1.318 190 Q HN -0.153 nan 8.270 nan 0.000 0.474 191 P HA -0.185 nan 4.420 nan 0.000 0.220 191 P C 1.160 178.434 177.300 -0.042 0.000 1.144 191 P CA 1.915 64.984 63.100 -0.052 0.000 0.800 191 P CB 0.231 31.913 31.700 -0.031 0.000 0.772 192 A N -1.779 121.014 122.820 -0.044 0.000 2.014 192 A HA 0.001 4.321 4.320 0.000 0.000 0.218 192 A C 1.051 178.614 177.584 -0.036 0.000 1.163 192 A CA 0.852 52.869 52.037 -0.034 0.000 0.652 192 A CB -0.959 18.021 19.000 -0.032 0.000 0.808 192 A HN 0.131 nan 8.150 nan 0.000 0.449 193 L N -0.232 120.959 121.223 -0.054 0.000 2.375 193 L HA 0.305 4.645 4.340 0.000 0.000 0.268 193 L C 1.254 178.095 176.870 -0.050 0.000 1.058 193 L CA -0.404 54.403 54.840 -0.055 0.000 0.803 193 L CB 1.102 43.114 42.059 -0.080 0.000 1.212 193 L HN 0.400 nan 8.230 nan 0.000 0.451 194 N N 0.113 118.799 118.700 -0.023 0.000 2.245 194 N HA -0.139 4.601 4.740 0.000 0.000 0.185 194 N C 0.812 176.337 175.510 0.025 0.000 1.036 194 N CA 0.897 53.957 53.050 0.016 0.000 0.857 194 N CB -0.551 37.966 38.487 0.050 0.000 1.015 194 N HN 0.677 nan 8.380 nan 0.000 0.436 195 D N 0.480 120.870 120.400 -0.017 0.000 2.389 195 D HA -0.081 4.560 4.640 0.000 0.000 0.250 195 D C -0.196 175.914 176.300 -0.316 0.000 1.136 195 D CA 0.127 54.021 54.000 -0.177 0.000 0.945 195 D CB -0.527 40.118 40.800 -0.257 0.000 0.890 195 D HN 0.222 nan 8.370 nan 0.000 0.525 196 S N 0.298 115.881 115.700 -0.194 0.000 2.546 196 S HA 0.020 4.490 4.470 0.000 0.000 0.290 196 S C 0.597 174.987 174.600 -0.351 0.000 1.290 196 S CA -0.580 57.468 58.200 -0.253 0.000 1.069 196 S CB 0.532 63.591 63.200 -0.235 0.000 0.846 196 S HN 0.171 nan 8.310 nan 0.000 0.495 197 R N 2.160 122.495 120.500 -0.274 0.000 2.893 197 R HA 0.216 4.556 4.340 0.000 0.000 0.279 197 R C -0.812 175.233 176.300 -0.424 0.000 1.076 197 R CA 0.218 56.197 56.100 -0.201 0.000 1.203 197 R CB 0.240 30.442 30.300 -0.163 0.000 1.137 197 R HN 0.638 nan 8.270 nan 0.000 0.541 198 Y N -1.415 118.659 120.300 -0.377 0.000 2.562 198 Y HA 0.584 5.134 4.550 0.000 0.000 0.343 198 Y C -0.062 175.415 175.900 -0.705 0.000 1.025 198 Y CA -0.759 56.998 58.100 -0.573 0.000 1.082 198 Y CB 2.250 40.224 38.460 -0.809 0.000 1.264 198 Y HN 0.645 nan 8.280 nan 0.000 0.478 199 A N 1.779 124.495 122.820 -0.173 0.000 2.454 199 A HA 0.860 5.180 4.320 0.000 0.000 0.302 199 A C -2.253 175.424 177.584 0.155 0.000 1.079 199 A CA -0.667 51.366 52.037 -0.007 0.000 0.731 199 A CB 1.704 20.712 19.000 0.013 0.000 1.299 199 A HN 0.643 nan 8.150 nan 0.000 0.413 200 L N 1.194 122.582 121.223 0.275 0.000 2.455 200 L HA 0.747 5.087 4.340 0.000 0.000 0.264 200 L C -0.119 176.837 176.870 0.143 0.000 0.968 200 L CA 0.219 55.193 54.840 0.223 0.000 0.827 200 L CB 2.342 44.578 42.059 0.295 0.000 1.317 200 L HN 1.016 nan 8.230 nan 0.000 0.407 201 S N 2.169 117.931 115.700 0.105 0.000 2.566 201 S HA 0.923 5.393 4.470 0.000 0.000 0.298 201 S C -0.803 173.869 174.600 0.120 0.000 1.083 201 S CA -0.543 57.712 58.200 0.091 0.000 0.978 201 S CB 1.877 65.107 63.200 0.050 0.000 1.073 201 S HN 0.778 nan 8.310 nan 0.000 0.491 202 S N 0.606 116.419 115.700 0.188 0.000 2.572 202 S HA 0.591 5.062 4.470 0.000 0.000 0.274 202 S C -1.364 173.490 174.600 0.422 0.000 1.150 202 S CA -0.789 57.601 58.200 0.318 0.000 0.944 202 S CB 1.066 64.513 63.200 0.411 0.000 1.071 202 S HN 0.783 nan 8.310 nan 0.000 0.479 203 R N 2.151 122.770 120.500 0.199 0.000 2.346 203 R HA 0.614 4.954 4.340 0.000 0.000 0.311 203 R C -1.126 174.933 176.300 -0.402 0.000 0.983 203 R CA -0.632 55.443 56.100 -0.043 0.000 0.880 203 R CB 1.351 31.604 30.300 -0.079 0.000 1.100 203 R HN 0.460 nan 8.270 nan 0.000 0.453 204 L N 3.019 123.708 121.223 -0.890 0.000 2.305 204 L HA 0.478 4.818 4.340 0.000 0.000 0.284 204 L C -0.738 175.759 176.870 -0.622 0.000 1.013 204 L CA -0.292 53.919 54.840 -1.047 0.000 0.819 204 L CB 1.216 42.210 42.059 -1.775 0.000 1.227 204 L HN 0.524 nan 8.230 nan 0.000 0.417 205 R N 4.389 124.640 120.500 -0.414 0.000 2.445 205 R HA 0.840 5.180 4.340 0.000 0.000 0.308 205 R C -1.304 174.854 176.300 -0.237 0.000 0.961 205 R CA -0.567 55.358 56.100 -0.292 0.000 0.862 205 R CB 1.494 31.672 30.300 -0.203 0.000 1.144 205 R HN 0.621 nan 8.270 nan 0.000 0.447 206 V N 0.244 120.052 119.914 -0.176 0.000 3.160 206 V HA 0.597 4.717 4.120 0.000 0.000 0.310 206 V C -0.157 175.944 176.094 0.011 0.000 1.181 206 V CA -1.081 61.158 62.300 -0.102 0.000 1.047 206 V CB 1.678 33.489 31.823 -0.019 0.000 1.068 206 V HN 0.899 nan 8.190 nan 0.000 0.441 207 S N 1.135 116.874 115.700 0.064 0.000 2.568 207 S HA 0.463 4.933 4.470 0.000 0.000 0.282 207 S C 1.434 176.169 174.600 0.224 0.000 1.338 207 S CA 0.169 58.445 58.200 0.126 0.000 1.045 207 S CB 1.010 64.294 63.200 0.140 0.000 0.873 207 S HN 2.049 nan 8.310 nan 0.000 0.516 208 A N 2.549 125.474 122.820 0.175 0.000 1.903 208 A HA -0.132 4.188 4.320 0.000 0.000 0.219 208 A C 2.390 180.134 177.584 0.268 0.000 1.191 208 A CA 2.470 54.639 52.037 0.221 0.000 0.638 208 A CB -1.900 17.190 19.000 0.150 0.000 0.823 208 A HN 0.985 nan 8.150 nan 0.000 0.451 209 T N -2.132 112.547 114.554 0.209 0.000 2.788 209 T HA -0.136 4.214 4.350 0.000 0.000 0.268 209 T C 1.548 176.372 174.700 0.207 0.000 1.044 209 T CA 1.619 63.823 62.100 0.173 0.000 1.139 209 T CB -0.416 68.531 68.868 0.131 0.000 0.867 209 T HN 0.406 nan 8.240 nan 0.000 0.454 210 F N 0.642 120.686 119.950 0.157 0.000 2.075 210 F HA -0.024 4.503 4.527 0.000 0.000 0.297 210 F C 2.185 178.159 175.800 0.290 0.000 1.113 210 F CA 1.847 59.965 58.000 0.196 0.000 1.218 210 F CB -0.390 38.736 39.000 0.209 0.000 0.984 210 F HN 0.376 nan 8.300 nan 0.000 0.472 211 W N 1.322 122.846 121.300 0.373 0.000 2.421 211 W HA -0.181 4.479 4.660 0.000 0.000 0.270 211 W C 1.242 177.876 176.519 0.190 0.000 1.233 211 W CA 1.225 58.745 57.345 0.291 0.000 1.226 211 W CB -0.405 29.137 29.460 0.136 0.000 1.121 211 W HN 0.210 nan 8.180 nan 0.000 0.579 212 Q N 0.221 120.031 119.800 0.016 0.000 2.415 212 Q HA -0.003 4.337 4.340 0.000 0.000 0.206 212 Q C 0.235 176.145 176.000 -0.150 0.000 0.946 212 Q CA 0.182 55.917 55.803 -0.113 0.000 0.951 212 Q CB -0.177 28.589 28.738 0.046 0.000 1.026 212 Q HN 0.186 nan 8.270 nan 0.000 0.510 213 N N 0.848 119.445 118.700 -0.170 0.000 2.485 213 N HA 0.118 4.858 4.740 0.000 0.000 0.243 213 N C -2.253 173.166 175.510 -0.151 0.000 0.987 213 N CA -2.002 50.950 53.050 -0.164 0.000 0.940 213 N CB 1.190 39.545 38.487 -0.220 0.000 1.122 213 N HN -0.133 nan 8.380 nan 0.000 0.509 214 P HA -0.062 nan 4.420 nan 0.000 0.222 214 P C 0.590 177.945 177.300 0.093 0.000 1.147 214 P CA 1.001 64.071 63.100 -0.050 0.000 0.790 214 P CB 0.230 31.870 31.700 -0.100 0.000 0.780 215 R N -1.190 119.337 120.500 0.044 0.000 2.307 215 R HA 0.056 4.396 4.340 0.000 0.000 0.199 215 R C 0.426 176.907 176.300 0.302 0.000 1.000 215 R CA 0.160 56.351 56.100 0.151 0.000 1.023 215 R CB -0.670 29.644 30.300 0.024 0.000 0.908 215 R HN 0.351 nan 8.270 nan 0.000 0.473 216 N N 1.170 119.917 118.700 0.077 0.000 2.430 216 N HA -0.002 4.738 4.740 0.000 0.000 0.265 216 N C -0.917 174.338 175.510 -0.425 0.000 1.100 216 N CA -0.060 52.844 53.050 -0.243 0.000 0.961 216 N CB 0.620 38.815 38.487 -0.487 0.000 1.075 216 N HN 0.174 nan 8.380 nan 0.000 0.478 217 H N 3.545 122.072 119.070 -0.905 0.000 2.459 217 H HA 0.291 4.847 4.556 0.000 0.000 0.332 217 H C -1.205 173.580 175.328 -0.905 0.000 1.094 217 H CA -0.584 54.678 56.048 -1.312 0.000 1.224 217 H CB 0.733 29.558 29.762 -1.563 0.000 1.449 217 H HN 0.416 nan 8.280 nan 0.000 0.484 218 F N 4.132 123.651 119.950 -0.717 0.000 2.507 218 F HA 0.380 4.907 4.527 0.000 0.000 0.328 218 F C 0.160 175.706 175.800 -0.424 0.000 1.136 218 F CA -0.804 57.014 58.000 -0.303 0.000 0.930 218 F CB 1.649 40.708 39.000 0.097 0.000 1.166 218 F HN 0.356 nan 8.300 nan 0.000 0.436 219 R N 2.736 123.198 120.500 -0.064 0.000 2.532 219 R HA 0.583 4.923 4.340 0.000 0.000 0.297 219 R C -1.608 174.705 176.300 0.021 0.000 0.984 219 R CA -0.544 55.521 56.100 -0.059 0.000 0.884 219 R CB 1.592 31.819 30.300 -0.121 0.000 1.182 219 R HN 0.846 nan 8.270 nan 0.000 0.442 220 c N 4.842 123.336 118.600 -0.177 0.000 2.246 220 c HA 0.346 4.916 4.570 0.000 0.000 0.329 220 c C -0.157 173.758 174.090 -0.292 0.000 1.221 220 c CA -0.273 55.741 56.329 -0.524 0.000 1.697 220 c CB 0.481 42.496 42.510 -0.825 0.000 2.312 220 c HN 0.809 nan 8.230 nan 0.000 0.509 221 Q N 4.162 123.850 119.800 -0.186 0.000 2.257 221 Q HA 0.601 4.941 4.340 0.000 0.000 0.255 221 Q C -1.319 174.599 176.000 -0.137 0.000 0.920 221 Q CA -0.290 55.458 55.803 -0.093 0.000 0.927 221 Q CB 1.744 30.525 28.738 0.073 0.000 1.229 221 Q HN 0.723 nan 8.270 nan 0.000 0.433 222 V N 4.317 124.142 119.914 -0.148 0.000 2.409 222 V HA 0.148 4.268 4.120 0.000 0.000 0.290 222 V C -0.580 175.410 176.094 -0.174 0.000 1.017 222 V CA -0.722 61.474 62.300 -0.173 0.000 0.841 222 V CB 1.673 33.373 31.823 -0.205 0.000 1.003 222 V HN 0.728 nan 8.190 nan 0.000 0.426 223 Q N 4.276 123.963 119.800 -0.188 0.000 2.279 223 Q HA 0.453 4.793 4.340 0.000 0.000 0.256 223 Q C -1.276 174.516 176.000 -0.346 0.000 0.937 223 Q CA -0.093 55.547 55.803 -0.272 0.000 0.933 223 Q CB 1.199 29.748 28.738 -0.314 0.000 1.189 223 Q HN 0.549 nan 8.270 nan 0.000 0.417 224 F N 4.747 124.399 119.950 -0.496 0.000 2.420 224 F HA 0.430 4.957 4.527 0.000 0.000 0.342 224 F C -1.594 173.892 175.800 -0.524 0.000 1.113 224 F CA -1.161 56.577 58.000 -0.437 0.000 1.059 224 F CB 0.715 39.559 39.000 -0.261 0.000 1.128 224 F HN 0.585 nan 8.300 nan 0.000 0.475 225 Y N 5.050 124.979 120.300 -0.618 0.000 2.369 225 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 225 Y C 0.641 175.910 175.900 -1.051 0.000 0.961 225 Y CA -0.244 57.482 58.100 -0.624 0.000 1.186 225 Y CB 1.244 39.505 38.460 -0.331 0.000 1.139 225 Y HN 0.781 nan 8.280 nan 0.000 0.494 226 G N 1.803 110.117 108.800 -0.812 0.000 3.195 226 G HA2 0.442 4.402 3.960 0.000 0.000 0.217 226 G HA3 0.442 4.402 3.960 0.000 0.000 0.217 226 G C -1.230 173.500 174.900 -0.283 0.000 1.166 226 G CA -0.913 43.767 45.100 -0.700 0.000 0.812 226 G HN 0.217 nan 8.290 nan 0.000 0.617 227 L N 1.124 122.222 121.223 -0.209 0.000 2.506 227 L HA 0.304 4.644 4.340 0.000 0.000 0.281 227 L C 0.706 177.513 176.870 -0.105 0.000 1.228 227 L CA 0.100 54.859 54.840 -0.134 0.000 0.850 227 L CB 1.030 42.988 42.059 -0.168 0.000 1.110 227 L HN 0.263 nan 8.230 nan 0.000 0.496 228 S N 2.281 117.945 115.700 -0.060 0.000 2.420 228 S HA 0.325 4.795 4.470 0.000 0.000 0.313 228 S C 0.576 175.159 174.600 -0.029 0.000 1.079 228 S CA -0.611 57.565 58.200 -0.040 0.000 1.104 228 S CB 0.985 64.171 63.200 -0.025 0.000 0.969 228 S HN 0.650 nan 8.310 nan 0.000 0.471 229 E N 2.577 122.758 120.200 -0.031 0.000 3.824 229 E HA -0.315 4.035 4.350 0.000 0.000 0.348 229 E C -0.166 176.428 176.600 -0.010 0.000 1.411 229 E CA 2.216 58.604 56.400 -0.020 0.000 1.798 229 E CB -0.513 29.179 29.700 -0.012 0.000 1.612 229 E HN 0.625 nan 8.360 nan 0.000 0.300 230 N N 2.699 121.399 118.700 -0.001 0.000 2.521 230 N HA 0.281 5.022 4.740 0.000 0.000 0.236 230 N C -1.264 174.259 175.510 0.020 0.000 1.067 230 N CA 0.180 53.237 53.050 0.012 0.000 0.939 230 N CB 0.661 39.153 38.487 0.010 0.000 1.201 230 N HN 0.178 nan 8.380 nan 0.000 0.511 231 D N 0.216 120.638 120.400 0.037 0.000 2.655 231 D HA 0.132 4.773 4.640 0.000 0.000 0.229 231 D C -0.676 175.691 176.300 0.112 0.000 1.229 231 D CA -0.410 53.627 54.000 0.061 0.000 0.807 231 D CB 2.205 43.036 40.800 0.052 0.000 1.514 231 D HN 0.244 nan 8.370 nan 0.000 0.444 232 E N 1.194 121.467 120.200 0.123 0.000 2.166 232 E HA 0.087 4.437 4.350 0.000 0.000 0.279 232 E C -0.548 176.199 176.600 0.246 0.000 1.095 232 E CA -0.096 56.387 56.400 0.139 0.000 0.888 232 E CB 1.457 31.204 29.700 0.078 0.000 1.041 232 E HN 0.248 nan 8.360 nan 0.000 0.414 233 W N 4.497 125.797 121.300 -0.000 0.000 2.336 233 W HA 0.121 4.781 4.660 0.000 0.000 0.315 233 W C -0.140 176.380 176.519 0.000 0.000 1.016 233 W CA -0.642 56.702 57.345 -0.001 0.000 1.318 233 W CB 1.362 30.822 29.460 0.001 0.000 1.247 233 W HN 0.453 nan 8.180 nan 0.000 0.414 234 T N 0.959 115.290 114.554 -0.373 0.000 3.266 234 T HA 0.096 4.446 4.350 0.000 0.000 0.278 234 T C -0.161 174.260 174.700 -0.464 0.000 1.010 234 T CA -0.231 61.685 62.100 -0.307 0.000 0.909 234 T CB 0.448 69.213 68.868 -0.172 0.000 1.122 234 T HN 0.350 nan 8.240 nan 0.000 0.536 235 Q N 0.735 120.005 119.800 -0.883 0.000 2.226 235 Q HA 0.335 4.675 4.340 0.000 0.000 0.256 235 Q C 0.678 176.495 176.000 -0.306 0.000 0.962 235 Q CA -0.396 55.011 55.803 -0.659 0.000 0.887 235 Q CB 1.090 29.265 28.738 -0.939 0.000 1.282 235 Q HN 0.050 nan 8.270 nan 0.000 0.449 236 D N 2.051 122.377 120.400 -0.122 0.000 2.269 236 D HA -0.228 4.412 4.640 0.000 0.000 0.191 236 D C 0.140 176.501 176.300 0.101 0.000 1.007 236 D CA 1.916 55.916 54.000 -0.001 0.000 0.855 236 D CB -0.087 40.725 40.800 0.020 0.000 0.979 236 D HN 0.739 nan 8.370 nan 0.000 0.452 237 R N 0.816 121.425 120.500 0.181 0.000 2.863 237 R HA 0.369 4.709 4.340 0.000 0.000 0.273 237 R C 0.284 176.839 176.300 0.425 0.000 1.057 237 R CA -0.233 56.031 56.100 0.273 0.000 1.191 237 R CB 0.261 30.735 30.300 0.291 0.000 1.104 237 R HN 0.003 nan 8.270 nan 0.000 0.519 238 A N 0.923 123.902 122.820 0.265 0.000 2.429 238 A HA 0.054 4.374 4.320 0.000 0.000 0.242 238 A C -0.084 177.503 177.584 0.006 0.000 1.088 238 A CA -0.175 51.962 52.037 0.167 0.000 0.784 238 A CB 0.133 19.176 19.000 0.072 0.000 1.038 238 A HN 0.734 nan 8.150 nan 0.000 0.501 239 K N 0.887 121.123 120.400 -0.274 0.000 2.276 239 K HA 0.319 4.639 4.320 0.000 0.000 0.285 239 K C -2.348 173.901 176.600 -0.586 0.000 1.062 239 K CA -1.724 54.029 56.287 -0.891 0.000 0.918 239 K CB 0.560 32.711 32.500 -0.582 0.000 1.055 239 K HN 0.266 nan 8.250 nan 0.000 0.477 240 P HA -0.040 nan 4.420 nan 0.000 0.246 240 P C -0.328 176.883 177.300 -0.149 0.000 1.675 240 P CA -0.190 62.743 63.100 -0.278 0.000 0.908 240 P CB -0.367 31.148 31.700 -0.309 0.000 1.890 241 V N -2.876 116.943 119.914 -0.158 0.000 3.185 241 V HA 0.232 4.352 4.120 0.000 0.000 0.305 241 V C 0.743 176.768 176.094 -0.114 0.000 1.090 241 V CA -0.370 61.848 62.300 -0.137 0.000 1.107 241 V CB -0.210 31.548 31.823 -0.109 0.000 1.061 241 V HN 0.040 nan 8.190 nan 0.000 0.480 242 T N 4.452 118.901 114.554 -0.174 0.000 2.905 242 T HA 0.325 4.675 4.350 0.000 0.000 0.299 242 T C -0.008 174.629 174.700 -0.104 0.000 1.024 242 T CA 0.654 62.630 62.100 -0.205 0.000 1.151 242 T CB -0.426 68.380 68.868 -0.104 0.000 0.987 242 T HN 1.090 nan 8.240 nan 0.000 0.535 243 Q N 2.295 122.044 119.800 -0.086 0.000 2.578 243 Q HA 0.525 4.865 4.340 0.000 0.000 0.284 243 Q C -1.228 174.733 176.000 -0.067 0.000 0.960 243 Q CA -1.143 54.633 55.803 -0.044 0.000 0.809 243 Q CB 1.138 29.885 28.738 0.015 0.000 1.462 243 Q HN 0.704 nan 8.270 nan 0.000 0.392 244 I N -0.669 119.852 120.570 -0.082 0.000 2.428 244 I HA 0.759 4.929 4.170 0.000 0.000 0.296 244 I C -0.958 175.110 176.117 -0.081 0.000 0.985 244 I CA -0.964 60.276 61.300 -0.100 0.000 1.260 244 I CB 1.704 39.635 38.000 -0.115 0.000 1.389 244 I HN 0.392 nan 8.210 nan 0.000 0.484 245 V N 4.790 124.646 119.914 -0.096 0.000 2.540 245 V HA 0.531 4.651 4.120 0.000 0.000 0.302 245 V C -0.010 176.024 176.094 -0.100 0.000 1.035 245 V CA -0.278 61.969 62.300 -0.088 0.000 0.873 245 V CB 1.609 33.375 31.823 -0.095 0.000 0.992 245 V HN 0.913 nan 8.190 nan 0.000 0.428 246 S N 2.145 117.795 115.700 -0.082 0.000 2.548 246 S HA 0.903 5.374 4.470 0.000 0.000 0.286 246 S C -0.463 174.100 174.600 -0.061 0.000 1.098 246 S CA -0.356 57.791 58.200 -0.087 0.000 0.930 246 S CB 1.965 65.113 63.200 -0.086 0.000 1.070 246 S HN 1.122 nan 8.310 nan 0.000 0.480 247 A N 2.276 125.055 122.820 -0.069 0.000 2.386 247 A HA 0.836 5.156 4.320 0.000 0.000 0.311 247 A C -0.729 176.850 177.584 -0.009 0.000 1.068 247 A CA -0.730 51.286 52.037 -0.035 0.000 0.743 247 A CB 1.122 20.095 19.000 -0.046 0.000 1.258 247 A HN 0.838 nan 8.150 nan 0.000 0.429 248 E N 0.521 120.749 120.200 0.046 0.000 2.416 248 E HA 0.842 5.192 4.350 0.000 0.000 0.273 248 E C -0.824 175.872 176.600 0.160 0.000 0.935 248 E CA -0.995 55.453 56.400 0.080 0.000 0.784 248 E CB 2.222 31.994 29.700 0.120 0.000 1.301 248 E HN 1.377 nan 8.360 nan 0.000 0.454 249 A N 0.976 123.908 122.820 0.186 0.000 2.589 249 A HA 0.539 4.859 4.320 0.000 0.000 0.296 249 A C -2.207 175.582 177.584 0.341 0.000 1.062 249 A CA -0.906 51.328 52.037 0.329 0.000 0.686 249 A CB 0.730 19.959 19.000 0.382 0.000 1.282 249 A HN 0.587 nan 8.150 nan 0.000 0.404 250 W N 0.733 122.233 121.300 0.334 0.000 2.516 250 W HA 0.551 5.211 4.660 0.000 0.000 0.343 250 W C 1.002 177.512 176.519 -0.014 0.000 1.094 250 W CA 0.409 57.888 57.345 0.222 0.000 1.250 250 W CB 1.494 31.011 29.460 0.095 0.000 1.308 250 W HN 1.088 nan 8.180 nan 0.000 0.588 251 G N 2.202 111.038 108.800 0.059 0.000 2.305 251 G HA2 0.175 4.135 3.960 0.000 0.000 0.243 251 G HA3 0.175 4.135 3.960 0.000 0.000 0.243 251 G C -0.437 174.002 174.900 -0.768 0.000 1.288 251 G CA -0.549 44.103 45.100 -0.747 0.000 0.901 251 G HN 0.363 nan 8.290 nan 0.000 0.516 252 R N 1.858 121.575 120.500 -1.306 0.000 2.210 252 R HA 0.425 4.765 4.340 0.000 0.000 0.338 252 R C 1.304 177.386 176.300 -0.363 0.000 1.062 252 R CA 0.280 56.101 56.100 -0.464 0.000 0.902 252 R CB 1.178 31.487 30.300 0.016 0.000 1.050 252 R HN 0.550 nan 8.270 nan 0.000 0.461 253 A N 2.671 125.375 122.820 -0.194 0.000 2.119 253 A HA -0.026 4.294 4.320 0.000 0.000 0.216 253 A C 0.450 178.021 177.584 -0.020 0.000 1.152 253 A CA 0.452 52.429 52.037 -0.099 0.000 0.708 253 A CB -0.475 18.478 19.000 -0.078 0.000 0.805 253 A HN 0.834 nan 8.150 nan 0.000 0.460 254 D N 0.000 120.400 120.400 0.000 0.000 6.856 254 D HA 0.000 4.640 4.640 0.000 0.000 0.175 254 D CA 0.000 54.030 54.000 0.050 0.000 0.868 254 D CB 0.000 40.868 40.800 0.113 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683