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 1b80_1_A DATA FIRST_RESID -4 DATA SEQUENCE VIEKRATcSN GKTVGDAScc AWFDVLDDIQ QNLFHGGQcG AEAHESIRLV DATA SEQUENCE FHDSIAISPA MEAQGKFGGG GADGSIMIFD DIETAFHPNI GLDEIVKLQK DATA SEQUENCE PFVQKHGVTP GDFIAFAGAV ALSNcPGAPQ MNFFTGRAPA TQPAPDGLVP DATA SEQUENCE EPFHTVDQII NRVNDAGEFD ELELVXMLSA HSVAAVNDVD PTVQGLPFDS DATA SEQUENCE TPGIFDSQFF VETQLRGTAF PGSGGNQGEV ESPLPGEIRI QSDHTIARDS DATA SEQUENCE RTAcEWQSFV NNQSKLVDDF QFIFLALTQL GQDPNAMTDc SDVIPQSKPI DATA SEQUENCE PGNLPFSFFP AGKTIKDVEQ AcAETPFPTL TTLPGPETSV QRIPPPPGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 V HA 0.000 nan 4.120 nan 0.000 0.244 -4 V C 0.000 176.102 176.094 0.014 0.000 1.182 -4 V CA 0.000 62.309 62.300 0.015 0.000 1.235 -4 V CB 0.000 31.835 31.823 0.020 0.000 1.184 -3 I N 4.237 124.814 120.570 0.013 0.000 2.312 -3 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 -3 I C 0.518 176.641 176.117 0.010 0.000 1.031 -3 I CA -0.038 61.268 61.300 0.012 0.000 1.293 -3 I CB 1.036 39.043 38.000 0.011 0.000 1.403 -3 I HN 0.563 nan 8.210 nan 0.000 0.484 -2 E N 6.724 126.929 120.200 0.008 0.000 2.216 -2 E HA 0.260 4.610 4.350 -0.000 0.000 0.279 -2 E C -0.441 176.163 176.600 0.008 0.000 0.997 -2 E CA -0.818 55.584 56.400 0.004 0.000 0.817 -2 E CB 2.039 31.735 29.700 -0.006 0.000 1.096 -2 E HN 0.358 nan 8.360 nan 0.000 0.393 -1 K N 4.188 124.594 120.400 0.011 0.000 2.473 -1 K HA 0.183 4.503 4.320 -0.000 0.000 0.246 -1 K C -0.414 176.197 176.600 0.019 0.000 1.011 -1 K CA -0.580 55.716 56.287 0.015 0.000 0.984 -1 K CB 0.822 33.333 32.500 0.019 0.000 1.250 -1 K HN 0.394 nan 8.250 nan 0.000 0.454 0 R N 2.494 123.004 120.500 0.016 0.000 2.537 0 R HA 0.116 4.456 4.340 -0.000 0.000 0.281 0 R C -1.105 175.213 176.300 0.029 0.000 0.988 0 R CA 0.580 56.692 56.100 0.021 0.000 1.077 0 R CB 0.474 30.784 30.300 0.017 0.000 0.932 0 R HN 0.707 nan 8.270 nan 0.000 0.409 1 A N 3.012 125.857 122.820 0.041 0.000 2.572 1 A HA 0.435 4.755 4.320 -0.000 0.000 0.295 1 A C -1.114 176.505 177.584 0.057 0.000 1.072 1 A CA -0.747 51.318 52.037 0.046 0.000 0.691 1 A CB 2.068 21.100 19.000 0.053 0.000 1.291 1 A HN 0.634 nan 8.150 nan 0.000 0.404 2 T N 1.435 116.016 114.554 0.046 0.000 2.744 2 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 2 T C 0.123 174.849 174.700 0.044 0.000 0.957 2 T CA -0.082 62.042 62.100 0.040 0.000 1.002 2 T CB -0.004 68.876 68.868 0.021 0.000 0.919 2 T HN 0.721 nan 8.240 nan 0.000 0.468 3 c N 2.315 120.946 118.600 0.051 0.000 2.480 3 c HA 0.243 4.813 4.570 -0.000 0.000 0.358 3 c C 2.594 176.681 174.090 -0.005 0.000 1.309 3 c CA -0.371 55.989 56.329 0.053 0.000 2.465 3 c CB 0.762 43.334 42.510 0.104 0.000 2.379 3 c HN 1.095 nan 8.230 nan 0.000 0.642 4 S N 1.129 116.830 115.700 0.002 0.000 2.400 4 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 4 S C 1.186 175.753 174.600 -0.056 0.000 1.025 4 S CA 1.940 60.131 58.200 -0.015 0.000 0.993 4 S CB -1.103 62.100 63.200 0.004 0.000 0.808 4 S HN 0.921 nan 8.310 nan 0.000 0.478 5 N N 0.555 119.182 118.700 -0.122 0.000 2.571 5 N HA 0.217 4.957 4.740 -0.000 0.000 0.189 5 N C 1.320 176.735 175.510 -0.158 0.000 1.154 5 N CA 0.418 53.362 53.050 -0.177 0.000 0.907 5 N CB -0.306 37.979 38.487 -0.336 0.000 0.977 5 N HN 0.618 nan 8.380 nan 0.000 0.449 6 G N 0.075 108.805 108.800 -0.117 0.000 2.175 6 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 6 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 6 G C -0.328 174.526 174.900 -0.076 0.000 0.982 6 G CA -0.187 44.867 45.100 -0.077 0.000 0.641 6 G HN 0.231 nan 8.290 nan 0.000 0.527 7 K N 1.142 121.468 120.400 -0.124 0.000 2.130 7 K HA 0.617 4.936 4.320 -0.000 0.000 0.268 7 K C 0.097 176.718 176.600 0.035 0.000 0.983 7 K CA -0.244 56.005 56.287 -0.062 0.000 0.893 7 K CB 1.336 33.759 32.500 -0.129 0.000 1.066 7 K HN 0.111 nan 8.250 nan 0.000 0.450 8 T N 1.550 116.142 114.554 0.063 0.000 2.837 8 T HA 0.433 4.783 4.350 -0.000 0.000 0.285 8 T C 0.104 174.873 174.700 0.114 0.000 0.984 8 T CA -0.684 61.462 62.100 0.077 0.000 1.049 8 T CB 0.899 69.795 68.868 0.047 0.000 0.947 8 T HN 0.413 nan 8.240 nan 0.000 0.472 9 V N 0.351 120.333 119.914 0.114 0.000 3.074 9 V HA 0.884 5.004 4.120 -0.000 0.000 0.314 9 V C 1.199 177.320 176.094 0.045 0.000 1.117 9 V CA -0.676 61.684 62.300 0.100 0.000 1.014 9 V CB 1.335 33.242 31.823 0.140 0.000 1.057 9 V HN 0.780 nan 8.190 nan 0.000 0.438 10 G N 0.354 109.156 108.800 0.004 0.000 2.443 10 G HA2 0.043 4.003 3.960 -0.000 0.000 0.219 10 G HA3 0.043 4.003 3.960 -0.000 0.000 0.219 10 G C 0.113 175.006 174.900 -0.012 0.000 1.131 10 G CA 1.339 46.427 45.100 -0.020 0.000 0.775 10 G HN 0.990 nan 8.290 nan 0.000 0.547 11 D N -3.013 117.386 120.400 -0.002 0.000 2.947 11 D HA 0.563 5.203 4.640 -0.000 0.000 0.224 11 D C 0.940 177.265 176.300 0.042 0.000 1.230 11 D CA -0.002 54.004 54.000 0.010 0.000 0.871 11 D CB 1.304 42.098 40.800 -0.009 0.000 1.671 11 D HN -0.042 nan 8.370 nan 0.000 0.507 12 A N 1.917 124.766 122.820 0.048 0.000 2.024 12 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 12 A C 1.980 179.614 177.584 0.083 0.000 1.164 12 A CA 2.066 54.144 52.037 0.067 0.000 0.643 12 A CB -0.788 18.243 19.000 0.052 0.000 0.806 12 A HN 0.636 nan 8.150 nan 0.000 0.451 13 S N -1.103 114.644 115.700 0.077 0.000 2.469 13 S HA -0.164 4.305 4.470 -0.000 0.000 0.238 13 S C 1.691 176.397 174.600 0.178 0.000 0.998 13 S CA 1.254 59.517 58.200 0.106 0.000 0.957 13 S CB -1.280 61.976 63.200 0.093 0.000 0.764 13 S HN 0.588 nan 8.310 nan 0.000 0.514 14 c N 0.886 119.580 118.600 0.157 0.000 2.448 14 c HA 0.084 4.654 4.570 -0.000 0.000 0.280 14 c C 2.881 177.099 174.090 0.214 0.000 1.398 14 c CA -0.117 56.330 56.329 0.196 0.000 1.774 14 c CB -1.944 40.596 42.510 0.050 0.000 1.888 14 c HN 0.741 nan 8.230 nan 0.000 0.519 15 c N 1.258 119.988 118.600 0.216 0.000 2.411 15 c HA -0.100 4.470 4.570 -0.000 0.000 0.279 15 c C 3.074 177.316 174.090 0.255 0.000 1.288 15 c CA 1.299 57.815 56.329 0.312 0.000 1.764 15 c CB -1.502 41.150 42.510 0.236 0.000 1.974 15 c HN 0.717 nan 8.230 nan 0.000 0.498 16 A N -0.761 122.131 122.820 0.121 0.000 2.015 16 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 16 A C 1.748 179.247 177.584 -0.141 0.000 1.163 16 A CA 1.047 53.070 52.037 -0.023 0.000 0.646 16 A CB -0.778 18.134 19.000 -0.146 0.000 0.806 16 A HN 0.799 nan 8.150 nan 0.000 0.448 17 W N -1.442 119.777 121.300 -0.134 0.000 2.525 17 W HA 0.007 4.667 4.660 -0.000 0.000 0.259 17 W C 1.528 177.887 176.519 -0.267 0.000 1.253 17 W CA 0.250 57.385 57.345 -0.352 0.000 1.262 17 W CB -0.461 28.729 29.460 -0.451 0.000 1.122 17 W HN 0.368 nan 8.180 nan 0.000 0.607 18 F N 0.505 120.549 119.950 0.156 0.000 2.234 18 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 18 F C 2.075 177.923 175.800 0.081 0.000 1.087 18 F CA 1.388 59.469 58.000 0.135 0.000 1.340 18 F CB -0.742 38.322 39.000 0.107 0.000 1.031 18 F HN -0.139 nan 8.300 nan 0.000 0.500 19 D N -0.057 120.461 120.400 0.198 0.000 2.144 19 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 19 D C 2.527 178.829 176.300 0.004 0.000 0.978 19 D CA 1.222 55.302 54.000 0.133 0.000 0.833 19 D CB -0.489 40.401 40.800 0.150 0.000 0.961 19 D HN 0.128 nan 8.370 nan 0.000 0.470 20 V N 1.601 121.372 119.914 -0.238 0.000 2.295 20 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 20 V C 2.554 178.657 176.094 0.016 0.000 1.049 20 V CA 1.081 63.109 62.300 -0.452 0.000 1.024 20 V CB -0.580 30.894 31.823 -0.582 0.000 0.648 20 V HN 0.111 nan 8.190 nan 0.000 0.447 21 L N 0.778 122.138 121.223 0.229 0.000 1.989 21 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 21 L C 2.158 179.126 176.870 0.162 0.000 1.071 21 L CA 2.285 57.314 54.840 0.315 0.000 0.749 21 L CB -1.017 41.250 42.059 0.347 0.000 0.890 21 L HN 0.305 nan 8.230 nan 0.000 0.431 22 D N -0.555 119.943 120.400 0.162 0.000 2.149 22 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 22 D C 1.852 178.214 176.300 0.103 0.000 0.990 22 D CA 1.432 55.508 54.000 0.126 0.000 0.839 22 D CB -0.286 40.592 40.800 0.130 0.000 0.948 22 D HN 0.485 nan 8.370 nan 0.000 0.460 23 D N 0.688 121.160 120.400 0.121 0.000 2.084 23 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 23 D C 2.298 178.636 176.300 0.064 0.000 0.990 23 D CA 0.745 54.852 54.000 0.178 0.000 0.826 23 D CB -0.150 40.859 40.800 0.348 0.000 0.971 23 D HN 0.385 nan 8.370 nan 0.000 0.453 24 I N -1.443 119.048 120.570 -0.131 0.000 2.439 24 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 24 I C 1.895 177.815 176.117 -0.330 0.000 1.139 24 I CA 0.773 61.782 61.300 -0.485 0.000 1.438 24 I CB -0.379 37.238 38.000 -0.639 0.000 1.085 24 I HN -0.096 nan 8.210 nan 0.000 0.427 25 Q N 1.223 120.980 119.800 -0.072 0.000 2.084 25 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 25 Q C 2.209 178.228 176.000 0.030 0.000 0.978 25 Q CA 2.166 58.003 55.803 0.057 0.000 0.844 25 Q CB -0.318 28.474 28.738 0.091 0.000 0.898 25 Q HN 0.740 nan 8.270 nan 0.000 0.426 26 Q N -0.049 119.758 119.800 0.013 0.000 2.123 26 Q HA -0.043 4.297 4.340 -0.000 0.000 0.196 26 Q C 1.101 177.083 176.000 -0.031 0.000 0.958 26 Q CA 0.826 56.640 55.803 0.019 0.000 0.841 26 Q CB 0.359 29.124 28.738 0.045 0.000 0.915 26 Q HN 0.301 nan 8.270 nan 0.000 0.455 27 N N -0.311 118.374 118.700 -0.024 0.000 2.236 27 N HA 0.029 4.769 4.740 -0.000 0.000 0.196 27 N C 0.922 176.406 175.510 -0.044 0.000 1.114 27 N CA 0.242 53.300 53.050 0.014 0.000 0.859 27 N CB 1.024 39.650 38.487 0.231 0.000 0.982 27 N HN 0.206 nan 8.380 nan 0.000 0.493 28 L N -1.215 119.832 121.223 -0.292 0.000 2.663 28 L HA 0.367 4.707 4.340 -0.000 0.000 0.218 28 L C 0.153 176.792 176.870 -0.386 0.000 1.043 28 L CA 0.880 55.449 54.840 -0.451 0.000 0.876 28 L CB -0.013 41.506 42.059 -0.901 0.000 1.263 28 L HN -0.225 nan 8.230 nan 0.000 0.486 29 F N 0.903 120.807 119.950 -0.076 0.000 2.668 29 F HA 0.346 4.873 4.527 -0.000 0.000 0.297 29 F C 0.373 176.242 175.800 0.114 0.000 1.124 29 F CA -0.908 57.107 58.000 0.026 0.000 1.353 29 F CB -1.175 37.806 39.000 -0.033 0.000 0.992 29 F HN 0.118 nan 8.300 nan 0.000 0.524 30 H N -0.208 118.927 119.070 0.109 0.000 2.557 30 H HA -0.179 4.377 4.556 -0.000 0.000 0.319 30 H C 1.501 176.872 175.328 0.072 0.000 1.102 30 H CA 0.682 56.777 56.048 0.077 0.000 1.126 30 H CB -1.396 28.405 29.762 0.065 0.000 1.498 30 H HN 0.606 nan 8.280 nan 0.000 0.411 31 G N -1.094 107.790 108.800 0.140 0.000 2.203 31 G HA2 0.061 4.021 3.960 -0.000 0.000 0.231 31 G HA3 0.061 4.021 3.960 -0.000 0.000 0.231 31 G C 0.905 175.866 174.900 0.103 0.000 1.058 31 G CA 0.760 45.924 45.100 0.106 0.000 0.781 31 G HN 1.608 nan 8.290 nan 0.000 0.496 32 G N -1.433 107.447 108.800 0.134 0.000 2.225 32 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.264 32 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.264 32 G C 0.237 175.156 174.900 0.032 0.000 1.060 32 G CA 0.965 46.117 45.100 0.087 0.000 0.833 32 G HN 1.143 nan 8.290 nan 0.000 0.498 33 Q N -1.340 118.499 119.800 0.065 0.000 2.260 33 Q HA 0.495 4.835 4.340 -0.000 0.000 0.238 33 Q C 0.664 176.585 176.000 -0.131 0.000 0.948 33 Q CA -0.244 55.553 55.803 -0.011 0.000 0.895 33 Q CB 1.891 30.645 28.738 0.026 0.000 1.218 33 Q HN 0.477 nan 8.270 nan 0.000 0.470 34 c N 2.707 121.222 118.600 -0.141 0.000 2.565 34 c HA 0.552 5.122 4.570 -0.000 0.000 0.451 34 c C 0.643 174.546 174.090 -0.312 0.000 1.301 34 c CA -0.427 55.781 56.329 -0.203 0.000 1.638 34 c CB -1.766 40.695 42.510 -0.081 0.000 2.236 34 c HN 0.837 nan 8.230 nan 0.000 0.603 35 G N 0.830 109.410 108.800 -0.367 0.000 2.890 35 G HA2 0.519 4.478 3.960 -0.000 0.000 0.189 35 G HA3 0.519 4.478 3.960 -0.000 0.000 0.189 35 G C 1.125 175.643 174.900 -0.636 0.000 1.342 35 G CA 0.379 45.225 45.100 -0.423 0.000 1.026 35 G HN 0.618 nan 8.290 nan 0.000 0.579 36 A N -0.469 122.189 122.820 -0.269 0.000 1.873 36 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 36 A C 2.114 179.697 177.584 -0.003 0.000 1.193 36 A CA 2.457 54.437 52.037 -0.095 0.000 0.629 36 A CB -0.703 18.298 19.000 0.002 0.000 0.826 36 A HN 0.594 nan 8.150 nan 0.000 0.447 37 E N -0.159 120.098 120.200 0.095 0.000 2.110 37 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 37 E C 2.217 178.989 176.600 0.286 0.000 0.988 37 E CA 1.187 57.735 56.400 0.246 0.000 0.804 37 E CB -0.378 29.538 29.700 0.360 0.000 0.745 37 E HN 0.611 nan 8.360 nan 0.000 0.458 38 A N 0.498 123.345 122.820 0.044 0.000 1.877 38 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 38 A C 1.759 179.318 177.584 -0.041 0.000 1.186 38 A CA 1.805 53.661 52.037 -0.300 0.000 0.620 38 A CB -0.936 17.724 19.000 -0.567 0.000 0.822 38 A HN 0.381 nan 8.150 nan 0.000 0.443 39 H N -0.549 118.511 119.070 -0.017 0.000 2.290 39 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 39 H C 2.179 177.546 175.328 0.066 0.000 1.087 39 H CA 1.396 57.454 56.048 0.017 0.000 1.291 39 H CB -0.077 29.696 29.762 0.018 0.000 1.369 39 H HN 0.608 nan 8.280 nan 0.000 0.492 40 E N 0.568 120.895 120.200 0.211 0.000 2.085 40 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 40 E C 2.418 179.124 176.600 0.177 0.000 0.994 40 E CA 1.330 57.830 56.400 0.167 0.000 0.801 40 E CB -0.005 29.785 29.700 0.150 0.000 0.743 40 E HN 0.317 nan 8.360 nan 0.000 0.453 41 S N 0.608 116.430 115.700 0.204 0.000 2.383 41 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 41 S C 2.006 176.725 174.600 0.198 0.000 1.026 41 S CA 0.754 59.083 58.200 0.215 0.000 0.981 41 S CB -0.129 63.239 63.200 0.280 0.000 0.818 41 S HN 0.197 nan 8.310 nan 0.000 0.472 42 I N 1.176 121.853 120.570 0.179 0.000 2.202 42 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 42 I C 2.695 178.979 176.117 0.277 0.000 1.091 42 I CA 1.117 62.552 61.300 0.225 0.000 1.368 42 I CB -0.294 37.804 38.000 0.165 0.000 1.058 42 I HN 0.190 nan 8.210 nan 0.000 0.410 43 R N 0.953 121.599 120.500 0.244 0.000 2.083 43 R HA -0.237 4.103 4.340 -0.000 0.000 0.237 43 R C 2.372 178.871 176.300 0.331 0.000 1.137 43 R CA 1.706 57.978 56.100 0.287 0.000 0.951 43 R CB -0.365 30.040 30.300 0.174 0.000 0.851 43 R HN 0.210 nan 8.270 nan 0.000 0.434 44 L N 0.636 121.994 121.223 0.225 0.000 2.079 44 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 44 L C 2.132 179.155 176.870 0.255 0.000 1.081 44 L CA 1.436 56.404 54.840 0.212 0.000 0.752 44 L CB -0.343 41.825 42.059 0.182 0.000 0.896 44 L HN 0.038 nan 8.230 nan 0.000 0.433 45 V N -0.771 119.297 119.914 0.257 0.000 2.287 45 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 45 V C 2.295 178.520 176.094 0.218 0.000 1.053 45 V CA 2.236 64.654 62.300 0.197 0.000 1.027 45 V CB -0.869 31.060 31.823 0.177 0.000 0.646 45 V HN 0.527 nan 8.190 nan 0.000 0.447 46 F N 0.361 120.404 119.950 0.156 0.000 2.186 46 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 46 F C 2.482 178.335 175.800 0.087 0.000 1.090 46 F CA 1.783 59.841 58.000 0.097 0.000 1.307 46 F CB -0.518 38.547 39.000 0.109 0.000 1.019 46 F HN 0.285 nan 8.300 nan 0.000 0.489 47 H N -1.421 117.666 119.070 0.029 0.000 2.462 47 H HA -0.114 4.441 4.556 -0.000 0.000 0.292 47 H C 1.544 176.847 175.328 -0.040 0.000 1.049 47 H CA 1.290 57.300 56.048 -0.064 0.000 1.334 47 H CB -0.087 29.717 29.762 0.070 0.000 1.404 47 H HN 0.320 nan 8.280 nan 0.000 0.544 48 D N 0.404 120.879 120.400 0.126 0.000 2.091 48 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 48 D C 2.181 178.489 176.300 0.013 0.000 0.980 48 D CA 1.190 55.243 54.000 0.089 0.000 0.831 48 D CB 0.141 41.011 40.800 0.115 0.000 0.987 48 D HN 0.064 nan 8.370 nan 0.000 0.460 49 S N -0.244 115.440 115.700 -0.027 0.000 2.371 49 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 49 S C 1.867 176.405 174.600 -0.102 0.000 1.029 49 S CA 0.290 58.458 58.200 -0.052 0.000 0.978 49 S CB -0.117 63.061 63.200 -0.037 0.000 0.833 49 S HN 0.253 nan 8.310 nan 0.000 0.466 50 I N 1.959 122.379 120.570 -0.250 0.000 3.001 50 I HA 0.114 4.284 4.170 -0.000 0.000 0.268 50 I C 1.182 177.185 176.117 -0.191 0.000 1.267 50 I CA -0.196 60.940 61.300 -0.273 0.000 1.472 50 I CB -0.529 37.052 38.000 -0.700 0.000 1.089 50 I HN 0.158 nan 8.210 nan 0.000 0.468 51 A N 1.688 124.415 122.820 -0.154 0.000 3.048 51 A HA 0.394 4.714 4.320 -0.000 0.000 0.264 51 A C 0.206 177.725 177.584 -0.108 0.000 1.796 51 A CA 0.032 52.012 52.037 -0.094 0.000 1.445 51 A CB -1.004 17.982 19.000 -0.022 0.000 1.074 51 A HN 0.363 nan 8.150 nan 0.000 0.621 52 I N -0.032 120.465 120.570 -0.121 0.000 2.722 52 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 52 I C -0.926 175.113 176.117 -0.131 0.000 1.267 52 I CA -0.196 61.017 61.300 -0.146 0.000 1.036 52 I CB 2.136 40.068 38.000 -0.113 0.000 1.281 52 I HN 0.116 nan 8.210 nan 0.000 0.423 53 S N 7.720 123.326 115.700 -0.156 0.000 2.571 53 S HA 0.495 4.965 4.470 -0.000 0.000 0.238 53 S C -2.359 172.176 174.600 -0.109 0.000 1.153 53 S CA -1.083 57.046 58.200 -0.119 0.000 1.141 53 S CB 1.290 64.421 63.200 -0.114 0.000 1.133 53 S HN 0.495 nan 8.310 nan 0.000 0.464 54 P HA -0.034 nan 4.420 nan 0.000 0.216 54 P C 1.503 178.769 177.300 -0.057 0.000 1.150 54 P CA 1.320 64.377 63.100 -0.072 0.000 0.837 54 P CB 0.135 31.793 31.700 -0.070 0.000 0.786 55 A N -0.644 122.143 122.820 -0.054 0.000 1.883 55 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 55 A C 2.254 179.813 177.584 -0.041 0.000 1.186 55 A CA 2.175 54.187 52.037 -0.042 0.000 0.624 55 A CB -1.524 17.452 19.000 -0.039 0.000 0.822 55 A HN 0.103 nan 8.150 nan 0.000 0.444 56 M N -0.888 118.680 119.600 -0.053 0.000 2.086 56 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 56 M C 2.068 178.348 176.300 -0.035 0.000 1.067 56 M CA 1.455 56.726 55.300 -0.048 0.000 1.116 56 M CB -0.508 32.051 32.600 -0.069 0.000 1.348 56 M HN 0.370 nan 8.290 nan 0.000 0.407 57 E N 0.477 120.649 120.200 -0.046 0.000 2.160 57 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 57 E C 2.022 178.616 176.600 -0.010 0.000 0.991 57 E CA 1.545 57.932 56.400 -0.021 0.000 0.810 57 E CB -0.402 29.280 29.700 -0.031 0.000 0.742 57 E HN 0.527 nan 8.360 nan 0.000 0.466 58 A N 0.932 123.741 122.820 -0.018 0.000 2.015 58 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 58 A C 1.876 179.456 177.584 -0.008 0.000 1.163 58 A CA 1.043 53.072 52.037 -0.013 0.000 0.646 58 A CB -0.291 18.698 19.000 -0.018 0.000 0.806 58 A HN 0.182 nan 8.150 nan 0.000 0.448 59 Q N -1.463 118.332 119.800 -0.008 0.000 2.280 59 Q HA 0.307 4.647 4.340 -0.000 0.000 0.202 59 Q C 1.021 177.024 176.000 0.005 0.000 0.903 59 Q CA 0.324 56.125 55.803 -0.003 0.000 0.948 59 Q CB 0.148 28.882 28.738 -0.007 0.000 1.058 59 Q HN 0.816 nan 8.270 nan 0.000 0.493 60 G N 1.191 109.998 108.800 0.011 0.000 2.159 60 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 60 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 60 G C -0.154 174.767 174.900 0.036 0.000 0.977 60 G CA 0.141 45.254 45.100 0.021 0.000 0.652 60 G HN 0.282 nan 8.290 nan 0.000 0.531 61 K N -0.453 119.970 120.400 0.038 0.000 2.203 61 K HA 0.633 4.953 4.320 -0.000 0.000 0.251 61 K C -0.291 176.371 176.600 0.105 0.000 0.944 61 K CA -1.190 55.137 56.287 0.066 0.000 0.829 61 K CB 1.685 34.209 32.500 0.040 0.000 1.125 61 K HN 0.069 nan 8.250 nan 0.000 0.430 62 F N 1.362 121.303 119.950 -0.015 0.000 2.578 62 F HA 0.167 4.694 4.527 0.000 0.000 0.381 62 F C 0.982 176.773 175.800 -0.015 0.000 1.069 62 F CA 0.165 58.156 58.000 -0.015 0.000 1.231 62 F CB 0.659 39.648 39.000 -0.019 0.000 1.086 62 F HN 0.709 nan 8.300 nan 0.000 0.564 63 G N 3.275 111.740 108.800 -0.558 0.000 3.393 63 G HA2 0.455 4.415 3.960 -0.000 0.000 0.255 63 G HA3 0.455 4.415 3.960 -0.000 0.000 0.255 63 G C 0.383 174.886 174.900 -0.662 0.000 1.097 63 G CA 0.141 44.960 45.100 -0.468 0.000 0.780 63 G HN 1.396 nan 8.290 nan 0.000 0.540 64 G N -1.594 106.379 108.800 -1.377 0.000 2.663 64 G HA2 0.324 4.284 3.960 -0.000 0.000 0.686 64 G HA3 0.324 4.284 3.960 -0.000 0.000 0.686 64 G C 0.585 175.200 174.900 -0.475 0.000 1.246 64 G CA -0.264 44.332 45.100 -0.841 0.000 0.795 64 G HN 0.957 nan 8.290 nan 0.000 0.627 65 G N -0.120 108.627 108.800 -0.088 0.000 3.337 65 G HA2 0.661 4.621 3.960 -0.000 0.000 0.246 65 G HA3 0.661 4.621 3.960 -0.000 0.000 0.246 65 G C 1.554 176.459 174.900 0.008 0.000 1.131 65 G CA 1.584 46.700 45.100 0.028 0.000 0.773 65 G HN 2.621 nan 8.290 nan 0.000 0.544 66 G N 0.225 109.008 108.800 -0.028 0.000 2.527 66 G HA2 0.142 4.102 3.960 -0.000 0.000 0.268 66 G HA3 0.142 4.102 3.960 -0.000 0.000 0.268 66 G C 0.677 175.583 174.900 0.010 0.000 1.175 66 G CA 0.066 45.152 45.100 -0.024 0.000 0.962 66 G HN 1.397 nan 8.290 nan 0.000 0.560 67 A N 1.178 124.003 122.820 0.008 0.000 2.906 67 A HA 0.520 4.840 4.320 -0.000 0.000 0.289 67 A C 0.916 178.536 177.584 0.061 0.000 1.675 67 A CA 1.248 53.302 52.037 0.028 0.000 1.372 67 A CB -0.524 18.473 19.000 -0.005 0.000 1.091 67 A HN 1.257 nan 8.150 nan 0.000 0.579 68 D N 0.289 120.744 120.400 0.092 0.000 2.527 68 D HA 0.219 4.859 4.640 -0.000 0.000 0.224 68 D C 0.952 177.338 176.300 0.143 0.000 1.217 68 D CA 0.497 54.568 54.000 0.118 0.000 0.819 68 D CB -0.475 40.405 40.800 0.135 0.000 1.061 68 D HN 0.930 nan 8.370 nan 0.000 0.515 69 G N 1.012 109.900 108.800 0.146 0.000 2.155 69 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.257 69 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.257 69 G C 1.247 176.241 174.900 0.156 0.000 0.983 69 G CA 1.125 46.317 45.100 0.154 0.000 0.676 69 G HN 0.725 nan 8.290 nan 0.000 0.528 70 S N -0.238 115.584 115.700 0.204 0.000 2.382 70 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 70 S C 2.246 177.007 174.600 0.268 0.000 1.027 70 S CA 1.397 59.789 58.200 0.319 0.000 0.991 70 S CB -0.230 63.180 63.200 0.351 0.000 0.823 70 S HN 0.952 nan 8.310 nan 0.000 0.469 71 I N 0.370 121.047 120.570 0.179 0.000 2.567 71 I HA -0.124 4.046 4.170 -0.000 0.000 0.257 71 I C 2.394 178.571 176.117 0.101 0.000 1.184 71 I CA 1.469 62.846 61.300 0.129 0.000 1.451 71 I CB -0.097 37.976 38.000 0.123 0.000 1.089 71 I HN 0.470 nan 8.210 nan 0.000 0.441 72 M N -0.162 119.495 119.600 0.095 0.000 2.429 72 M HA -0.002 4.478 4.480 -0.000 0.000 0.265 72 M C 2.058 178.344 176.300 -0.023 0.000 1.120 72 M CA 1.324 56.657 55.300 0.054 0.000 1.173 72 M CB 0.057 32.703 32.600 0.078 0.000 1.343 72 M HN 0.086 nan 8.290 nan 0.000 0.464 73 I N 0.208 120.732 120.570 -0.077 0.000 2.179 73 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 73 I C 0.412 176.234 176.117 -0.491 0.000 1.088 73 I CA 1.347 62.449 61.300 -0.332 0.000 1.357 73 I CB -0.151 37.560 38.000 -0.482 0.000 1.051 73 I HN 0.198 nan 8.210 nan 0.000 0.409 74 F N 1.519 121.476 119.950 0.013 0.000 2.975 74 F HA 0.095 4.622 4.527 -0.000 0.000 0.311 74 F C 1.454 177.229 175.800 -0.042 0.000 1.239 74 F CA -0.862 57.133 58.000 -0.009 0.000 1.282 74 F CB -0.508 38.493 39.000 0.001 0.000 1.071 74 F HN 0.114 nan 8.300 nan 0.000 0.516 75 D N 0.332 120.766 120.400 0.056 0.000 2.149 75 D HA -0.261 4.379 4.640 -0.000 0.000 0.198 75 D C 1.520 177.816 176.300 -0.007 0.000 0.990 75 D CA 1.764 55.774 54.000 0.018 0.000 0.839 75 D CB -0.494 40.311 40.800 0.009 0.000 0.948 75 D HN 0.483 nan 8.370 nan 0.000 0.460 76 D N 1.125 121.535 120.400 0.017 0.000 2.158 76 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 76 D C 2.388 178.676 176.300 -0.020 0.000 0.995 76 D CA 0.825 54.831 54.000 0.010 0.000 0.846 76 D CB -0.349 40.472 40.800 0.036 0.000 0.941 76 D HN 0.374 nan 8.370 nan 0.000 0.456 77 I N 0.845 121.393 120.570 -0.037 0.000 2.260 77 I HA -0.136 4.034 4.170 -0.000 0.000 0.237 77 I C 2.683 178.458 176.117 -0.570 0.000 1.075 77 I CA 0.604 61.818 61.300 -0.143 0.000 1.376 77 I CB -0.225 37.747 38.000 -0.048 0.000 1.107 77 I HN -0.153 nan 8.210 nan 0.000 0.420 78 E N 0.498 120.358 120.200 -0.566 0.000 2.110 78 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 78 E C 2.034 178.296 176.600 -0.563 0.000 0.988 78 E CA 1.960 57.812 56.400 -0.913 0.000 0.804 78 E CB -0.155 29.361 29.700 -0.308 0.000 0.745 78 E HN 0.572 nan 8.360 nan 0.000 0.458 79 T N -1.636 112.773 114.554 -0.241 0.000 3.072 79 T HA 0.131 4.480 4.350 -0.000 0.000 0.266 79 T C 1.768 176.442 174.700 -0.044 0.000 1.127 79 T CA 0.668 62.715 62.100 -0.088 0.000 1.107 79 T CB 0.187 69.037 68.868 -0.030 0.000 0.910 79 T HN 0.102 nan 8.240 nan 0.000 0.513 80 A N 0.590 123.360 122.820 -0.083 0.000 2.169 80 A HA 0.393 4.713 4.320 -0.000 0.000 0.212 80 A C 0.372 178.104 177.584 0.247 0.000 1.153 80 A CA -0.293 51.782 52.037 0.064 0.000 0.756 80 A CB -0.520 18.521 19.000 0.069 0.000 0.813 80 A HN 0.457 nan 8.150 nan 0.000 0.471 81 F N 0.027 120.044 119.950 0.110 0.000 2.529 81 F HA 0.118 4.645 4.527 -0.000 0.000 0.365 81 F C 1.728 177.621 175.800 0.155 0.000 1.102 81 F CA -0.761 57.320 58.000 0.134 0.000 1.271 81 F CB -0.158 38.916 39.000 0.123 0.000 1.120 81 F HN 0.349 nan 8.300 nan 0.000 0.579 82 H N 4.248 123.490 119.070 0.288 0.000 2.352 82 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 82 H C -0.951 174.507 175.328 0.216 0.000 1.097 82 H CA 1.948 58.127 56.048 0.220 0.000 1.311 82 H CB -0.580 29.305 29.762 0.204 0.000 1.377 82 H HN 0.308 nan 8.280 nan 0.000 0.504 83 P HA -0.069 nan 4.420 nan 0.000 0.222 83 P C 0.651 178.091 177.300 0.233 0.000 1.147 83 P CA 1.155 64.358 63.100 0.173 0.000 0.790 83 P CB 0.002 31.818 31.700 0.193 0.000 0.780 84 N N -0.765 118.065 118.700 0.218 0.000 2.251 84 N HA 0.088 4.828 4.740 -0.000 0.000 0.217 84 N C 0.522 176.045 175.510 0.020 0.000 1.124 84 N CA -0.347 52.795 53.050 0.153 0.000 0.843 84 N CB -0.241 38.353 38.487 0.179 0.000 1.024 84 N HN 0.234 nan 8.380 nan 0.000 0.501 85 I N 0.410 120.966 120.570 -0.023 0.000 2.845 85 I HA -0.053 4.117 4.170 -0.000 0.000 0.296 85 I C 1.298 177.393 176.117 -0.037 0.000 1.216 85 I CA 1.102 62.371 61.300 -0.051 0.000 1.438 85 I CB 0.243 38.148 38.000 -0.158 0.000 1.342 85 I HN 0.450 nan 8.210 nan 0.000 0.577 86 G N 5.515 114.308 108.800 -0.013 0.000 2.205 86 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 86 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 86 G C 0.698 175.594 174.900 -0.005 0.000 0.980 86 G CA 0.473 45.570 45.100 -0.005 0.000 0.632 86 G HN 0.602 nan 8.290 nan 0.000 0.533 87 L N 0.122 121.333 121.223 -0.020 0.000 2.492 87 L HA 0.152 4.492 4.340 -0.000 0.000 0.223 87 L C 2.259 179.140 176.870 0.018 0.000 1.132 87 L CA 1.023 55.855 54.840 -0.014 0.000 0.850 87 L CB -0.083 41.946 42.059 -0.050 0.000 0.966 87 L HN 0.177 nan 8.230 nan 0.000 0.454 88 D N 0.352 120.762 120.400 0.017 0.000 2.219 88 D HA -0.227 4.413 4.640 -0.000 0.000 0.205 88 D C 2.116 178.437 176.300 0.035 0.000 0.970 88 D CA 0.714 54.728 54.000 0.024 0.000 0.851 88 D CB 0.236 41.046 40.800 0.017 0.000 0.943 88 D HN 0.206 nan 8.370 nan 0.000 0.488 89 E N 0.309 120.532 120.200 0.038 0.000 2.058 89 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 89 E C 2.108 178.749 176.600 0.068 0.000 0.997 89 E CA 0.850 57.279 56.400 0.048 0.000 0.801 89 E CB -0.314 29.414 29.700 0.047 0.000 0.746 89 E HN 0.367 nan 8.360 nan 0.000 0.450 90 I N 0.569 121.187 120.570 0.079 0.000 2.353 90 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 90 I C 2.317 178.508 176.117 0.123 0.000 1.119 90 I CA 0.675 62.043 61.300 0.113 0.000 1.417 90 I CB -0.207 37.869 38.000 0.127 0.000 1.078 90 I HN -0.061 nan 8.210 nan 0.000 0.421 91 V N 0.833 120.806 119.914 0.098 0.000 2.287 91 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 91 V C 2.520 178.658 176.094 0.074 0.000 1.053 91 V CA 2.159 64.516 62.300 0.095 0.000 1.027 91 V CB -0.821 31.043 31.823 0.068 0.000 0.646 91 V HN 0.393 nan 8.190 nan 0.000 0.447 92 K N -0.414 120.018 120.400 0.053 0.000 2.147 92 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 92 K C 2.016 178.641 176.600 0.041 0.000 1.049 92 K CA 1.148 57.454 56.287 0.031 0.000 0.936 92 K CB -0.206 32.306 32.500 0.021 0.000 0.722 92 K HN 0.374 nan 8.250 nan 0.000 0.446 93 L N 0.611 121.885 121.223 0.084 0.000 2.156 93 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 93 L C 2.307 179.310 176.870 0.222 0.000 1.095 93 L CA 1.120 56.034 54.840 0.124 0.000 0.770 93 L CB -0.190 41.955 42.059 0.142 0.000 0.914 93 L HN 0.269 nan 8.230 nan 0.000 0.439 94 Q N -0.342 119.588 119.800 0.217 0.000 2.212 94 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 94 Q C 2.063 178.099 176.000 0.060 0.000 0.950 94 Q CA 0.613 56.586 55.803 0.284 0.000 0.863 94 Q CB 0.169 29.107 28.738 0.332 0.000 0.944 94 Q HN 0.375 nan 8.270 nan 0.000 0.465 95 K N 0.470 120.867 120.400 -0.005 0.000 2.052 95 K HA -0.209 4.111 4.320 -0.000 0.000 0.215 95 K C -0.843 175.658 176.600 -0.165 0.000 1.053 95 K CA 1.960 58.193 56.287 -0.089 0.000 0.934 95 K CB -0.975 31.487 32.500 -0.063 0.000 0.717 95 K HN 0.180 nan 8.250 nan 0.000 0.450 96 P HA -0.159 nan 4.420 nan 0.000 0.216 96 P C 1.146 178.217 177.300 -0.382 0.000 1.150 96 P CA 1.440 64.345 63.100 -0.324 0.000 0.837 96 P CB -0.145 31.294 31.700 -0.435 0.000 0.786 97 F N -0.584 119.234 119.950 -0.220 0.000 2.171 97 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 97 F C 2.439 178.077 175.800 -0.272 0.000 1.090 97 F CA 0.990 58.877 58.000 -0.188 0.000 1.293 97 F CB -1.599 37.230 39.000 -0.286 0.000 1.013 97 F HN -0.261 nan 8.300 nan 0.000 0.486 98 V N -0.176 119.545 119.914 -0.322 0.000 2.307 98 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 98 V C 2.217 178.238 176.094 -0.122 0.000 1.045 98 V CA 1.878 64.023 62.300 -0.258 0.000 1.024 98 V CB -0.868 30.804 31.823 -0.250 0.000 0.651 98 V HN 0.335 nan 8.190 nan 0.000 0.449 99 Q N 0.164 119.880 119.800 -0.141 0.000 2.061 99 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 99 Q C 2.366 178.282 176.000 -0.140 0.000 0.984 99 Q CA 1.948 57.676 55.803 -0.126 0.000 0.846 99 Q CB -0.332 28.325 28.738 -0.135 0.000 0.902 99 Q HN 0.592 nan 8.270 nan 0.000 0.421 100 K N 0.019 120.311 120.400 -0.180 0.000 2.097 100 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 100 K C 1.608 177.991 176.600 -0.361 0.000 1.049 100 K CA 1.217 57.340 56.287 -0.274 0.000 0.933 100 K CB 0.094 32.388 32.500 -0.343 0.000 0.717 100 K HN 0.341 nan 8.250 nan 0.000 0.442 101 H N -1.216 117.784 119.070 -0.118 0.000 2.592 101 H HA 0.113 4.669 4.556 -0.000 0.000 0.265 101 H C 0.725 175.951 175.328 -0.171 0.000 0.955 101 H CA 0.827 56.786 56.048 -0.147 0.000 1.175 101 H CB 0.841 30.498 29.762 -0.175 0.000 1.433 101 H HN 0.506 nan 8.280 nan 0.000 0.537 102 G N 1.940 110.708 108.800 -0.053 0.000 2.272 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.280 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.280 102 G C 0.455 175.324 174.900 -0.050 0.000 1.067 102 G CA 0.577 45.643 45.100 -0.056 0.000 0.902 102 G HN 0.396 nan 8.290 nan 0.000 0.500 103 V N -2.532 117.358 119.914 -0.040 0.000 2.975 103 V HA 0.948 5.068 4.120 -0.000 0.000 0.318 103 V C 0.861 177.031 176.094 0.127 0.000 1.077 103 V CA -0.223 62.087 62.300 0.017 0.000 1.000 103 V CB 1.524 33.285 31.823 -0.103 0.000 1.066 103 V HN 1.159 nan 8.190 nan 0.000 0.452 104 T N -0.348 114.336 114.554 0.215 0.000 2.918 104 T HA 0.367 4.717 4.350 -0.000 0.000 0.302 104 T C -1.674 173.178 174.700 0.252 0.000 1.045 104 T CA -1.005 61.209 62.100 0.190 0.000 1.114 104 T CB 0.967 69.943 68.868 0.180 0.000 0.965 104 T HN 0.616 nan 8.240 nan 0.000 0.540 105 P HA -0.012 nan 4.420 nan 0.000 0.215 105 P C 1.866 179.337 177.300 0.285 0.000 1.157 105 P CA 1.374 64.599 63.100 0.208 0.000 0.868 105 P CB -0.402 31.366 31.700 0.114 0.000 0.788 106 G N -0.195 108.742 108.800 0.228 0.000 2.418 106 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.217 106 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.217 106 G C 1.220 176.278 174.900 0.263 0.000 1.158 106 G CA 0.982 46.210 45.100 0.214 0.000 0.771 106 G HN 0.175 nan 8.290 nan 0.000 0.545 107 D N -0.247 120.344 120.400 0.319 0.000 2.144 107 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 107 D C 1.917 178.521 176.300 0.506 0.000 0.978 107 D CA 0.305 54.536 54.000 0.385 0.000 0.833 107 D CB -0.327 40.740 40.800 0.445 0.000 0.961 107 D HN 0.292 nan 8.370 nan 0.000 0.470 108 F N 1.149 121.371 119.950 0.452 0.000 2.134 108 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 108 F C 2.117 178.111 175.800 0.325 0.000 1.097 108 F CA 1.009 59.274 58.000 0.441 0.000 1.264 108 F CB -0.140 39.049 39.000 0.316 0.000 1.001 108 F HN -0.128 nan 8.300 nan 0.000 0.479 109 I N -0.099 120.691 120.570 0.367 0.000 2.226 109 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 109 I C 2.608 178.807 176.117 0.137 0.000 1.100 109 I CA 1.188 62.629 61.300 0.234 0.000 1.374 109 I CB -0.789 37.360 38.000 0.249 0.000 1.057 109 I HN 0.212 nan 8.210 nan 0.000 0.413 110 A N 0.304 123.229 122.820 0.174 0.000 1.969 110 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 110 A C 2.182 179.855 177.584 0.149 0.000 1.169 110 A CA 1.172 53.316 52.037 0.179 0.000 0.635 110 A CB -0.798 18.327 19.000 0.208 0.000 0.810 110 A HN 0.433 nan 8.150 nan 0.000 0.445 111 F N 0.980 120.791 119.950 -0.231 0.000 2.113 111 F HA -0.008 4.519 4.527 0.000 0.000 0.297 111 F C 2.514 178.023 175.800 -0.484 0.000 1.103 111 F CA 1.190 58.730 58.000 -0.768 0.000 1.248 111 F CB -0.476 37.842 39.000 -1.136 0.000 0.999 111 F HN 0.231 nan 8.300 nan 0.000 0.475 112 A N 0.173 122.740 122.820 -0.422 0.000 1.933 112 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 112 A C 2.463 179.983 177.584 -0.107 0.000 1.175 112 A CA 1.588 53.435 52.037 -0.317 0.000 0.628 112 A CB -1.796 17.024 19.000 -0.300 0.000 0.814 112 A HN 0.516 nan 8.150 nan 0.000 0.444 113 G N -0.504 108.289 108.800 -0.013 0.000 2.418 113 G HA2 0.014 3.974 3.960 -0.000 0.000 0.217 113 G HA3 0.014 3.974 3.960 -0.000 0.000 0.217 113 G C 1.729 176.586 174.900 -0.071 0.000 1.158 113 G CA 1.377 46.539 45.100 0.103 0.000 0.771 113 G HN 0.770 nan 8.290 nan 0.000 0.545 114 A N 0.042 122.798 122.820 -0.107 0.000 1.898 114 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 114 A C 2.593 179.930 177.584 -0.412 0.000 1.181 114 A CA 1.702 53.559 52.037 -0.300 0.000 0.620 114 A CB -0.564 18.346 19.000 -0.150 0.000 0.819 114 A HN 0.239 nan 8.150 nan 0.000 0.442 115 V N -0.030 119.574 119.914 -0.516 0.000 2.343 115 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 115 V C 3.066 178.897 176.094 -0.438 0.000 1.051 115 V CA 1.817 63.833 62.300 -0.473 0.000 1.036 115 V CB -1.282 30.229 31.823 -0.520 0.000 0.654 115 V HN 0.615 nan 8.190 nan 0.000 0.451 116 A N -0.107 122.399 122.820 -0.524 0.000 1.873 116 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 116 A C 2.232 179.540 177.584 -0.459 0.000 1.193 116 A CA 2.255 53.847 52.037 -0.741 0.000 0.629 116 A CB -0.693 17.974 19.000 -0.555 0.000 0.826 116 A HN 0.493 nan 8.150 nan 0.000 0.447 117 L N 0.357 121.358 121.223 -0.371 0.000 2.083 117 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 117 L C 2.981 179.666 176.870 -0.310 0.000 1.083 117 L CA 1.555 56.190 54.840 -0.341 0.000 0.752 117 L CB -0.393 41.399 42.059 -0.445 0.000 0.899 117 L HN 0.642 nan 8.230 nan 0.000 0.433 118 S N -0.801 114.717 115.700 -0.305 0.000 2.440 118 S HA -0.204 4.265 4.470 -0.000 0.000 0.238 118 S C 1.448 175.938 174.600 -0.184 0.000 1.010 118 S CA 1.585 59.648 58.200 -0.228 0.000 0.972 118 S CB -0.771 62.302 63.200 -0.211 0.000 0.774 118 S HN 0.555 nan 8.310 nan 0.000 0.501 119 N N -0.068 118.501 118.700 -0.217 0.000 2.463 119 N HA 0.132 4.872 4.740 -0.000 0.000 0.181 119 N C -0.530 174.910 175.510 -0.118 0.000 1.078 119 N CA 0.260 53.209 53.050 -0.168 0.000 0.902 119 N CB 0.016 38.359 38.487 -0.241 0.000 0.970 119 N HN 0.371 nan 8.380 nan 0.000 0.451 120 c N 2.534 121.066 118.600 -0.113 0.000 2.265 120 c HA 0.350 4.920 4.570 -0.000 0.000 0.332 120 c C -2.147 171.941 174.090 -0.003 0.000 1.248 120 c CA -1.934 54.372 56.329 -0.038 0.000 1.727 120 c CB 0.507 43.013 42.510 -0.006 0.000 2.348 120 c HN 0.173 nan 8.230 nan 0.000 0.519 121 P HA 0.219 nan 4.420 nan 0.000 0.264 121 P C 0.991 178.352 177.300 0.103 0.000 1.183 121 P CA 1.793 64.921 63.100 0.047 0.000 0.763 121 P CB 0.323 32.053 31.700 0.052 0.000 0.807 122 G N 1.363 110.225 108.800 0.104 0.000 2.213 122 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.236 122 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.236 122 G C 0.464 175.478 174.900 0.191 0.000 0.991 122 G CA -0.004 45.208 45.100 0.186 0.000 0.629 122 G HN 0.843 nan 8.290 nan 0.000 0.517 123 A N 1.182 124.008 122.820 0.011 0.000 2.425 123 A HA 0.678 4.998 4.320 -0.000 0.000 0.242 123 A C -1.125 176.332 177.584 -0.211 0.000 1.077 123 A CA -0.204 51.650 52.037 -0.305 0.000 0.781 123 A CB 0.140 18.914 19.000 -0.377 0.000 1.020 123 A HN 0.247 nan 8.150 nan 0.000 0.494 124 P HA 0.125 nan 4.420 nan 0.000 0.274 124 P C -0.815 176.406 177.300 -0.132 0.000 1.260 124 P CA -0.269 62.754 63.100 -0.128 0.000 0.793 124 P CB 0.307 31.950 31.700 -0.094 0.000 1.048 125 Q N 0.909 120.664 119.800 -0.074 0.000 2.323 125 Q HA 0.247 4.587 4.340 -0.000 0.000 0.257 125 Q C -0.047 175.908 176.000 -0.074 0.000 1.022 125 Q CA 0.173 55.935 55.803 -0.069 0.000 0.919 125 Q CB 0.177 28.897 28.738 -0.030 0.000 1.220 125 Q HN 0.375 nan 8.270 nan 0.000 0.427 126 M N 1.849 121.380 119.600 -0.115 0.000 2.255 126 M HA 0.244 4.724 4.480 -0.000 0.000 0.336 126 M C 0.178 176.471 176.300 -0.012 0.000 1.135 126 M CA -0.401 54.829 55.300 -0.117 0.000 1.145 126 M CB 0.195 32.649 32.600 -0.243 0.000 1.473 126 M HN 0.383 nan 8.290 nan 0.000 0.462 127 N N 0.462 119.211 118.700 0.082 0.000 2.482 127 N HA 0.659 5.399 4.740 -0.000 0.000 0.279 127 N C -1.507 174.161 175.510 0.264 0.000 1.182 127 N CA -0.371 52.772 53.050 0.155 0.000 0.969 127 N CB 1.380 40.016 38.487 0.249 0.000 1.201 127 N HN 0.482 nan 8.380 nan 0.000 0.523 128 F N 1.652 121.602 119.950 0.001 0.000 2.787 128 F HA 0.482 5.009 4.527 -0.000 0.000 0.340 128 F C -2.159 173.557 175.800 -0.140 0.000 1.232 128 F CA -0.928 57.054 58.000 -0.030 0.000 1.051 128 F CB 0.355 39.300 39.000 -0.092 0.000 1.330 128 F HN 0.297 nan 8.300 nan 0.000 0.522 129 F N 3.014 122.594 119.950 -0.616 0.000 2.492 129 F HA 0.678 5.205 4.527 -0.000 0.000 0.327 129 F C 0.564 175.850 175.800 -0.857 0.000 1.079 129 F CA -0.538 57.085 58.000 -0.629 0.000 0.967 129 F CB 2.263 41.076 39.000 -0.311 0.000 1.169 129 F HN 0.519 nan 8.300 nan 0.000 0.472 130 T N -1.742 112.486 114.554 -0.543 0.000 2.952 130 T HA 0.718 5.068 4.350 -0.000 0.000 0.286 130 T C 0.437 175.076 174.700 -0.102 0.000 1.024 130 T CA -0.209 61.659 62.100 -0.386 0.000 1.029 130 T CB 1.673 70.342 68.868 -0.332 0.000 1.094 130 T HN 1.151 nan 8.240 nan 0.000 0.515 131 G N 0.706 109.498 108.800 -0.013 0.000 2.276 131 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.177 131 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.177 131 G C -0.108 174.818 174.900 0.043 0.000 1.017 131 G CA -0.839 44.276 45.100 0.025 0.000 0.750 131 G HN 0.842 nan 8.290 nan 0.000 0.506 132 R N 1.078 121.617 120.500 0.065 0.000 2.210 132 R HA 0.628 4.968 4.340 -0.000 0.000 0.338 132 R C 0.818 177.173 176.300 0.092 0.000 1.062 132 R CA 0.391 56.535 56.100 0.074 0.000 0.902 132 R CB 1.200 31.553 30.300 0.088 0.000 1.050 132 R HN 0.411 nan 8.270 nan 0.000 0.461 133 A N 5.401 128.267 122.820 0.077 0.000 2.425 133 A HA 0.297 4.617 4.320 -0.000 0.000 0.242 133 A C -1.959 175.680 177.584 0.091 0.000 1.077 133 A CA -1.311 50.773 52.037 0.079 0.000 0.781 133 A CB -0.168 18.872 19.000 0.065 0.000 1.020 133 A HN 0.431 nan 8.150 nan 0.000 0.494 134 P HA 0.267 nan 4.420 nan 0.000 0.265 134 P C -0.086 177.283 177.300 0.114 0.000 1.193 134 P CA 0.329 63.481 63.100 0.087 0.000 0.765 134 P CB 0.438 32.169 31.700 0.052 0.000 0.823 135 A N 2.940 125.855 122.820 0.159 0.000 2.483 135 A HA 0.273 4.593 4.320 -0.000 0.000 0.238 135 A C 1.283 179.042 177.584 0.290 0.000 1.070 135 A CA 0.663 52.847 52.037 0.245 0.000 0.770 135 A CB -0.420 18.794 19.000 0.357 0.000 1.008 135 A HN 0.658 nan 8.150 nan 0.000 0.497 136 T N -0.935 113.767 114.554 0.246 0.000 2.985 136 T HA 0.289 4.639 4.350 -0.000 0.000 0.254 136 T C 0.441 175.223 174.700 0.136 0.000 1.021 136 T CA 0.272 62.499 62.100 0.212 0.000 0.957 136 T CB 0.058 68.974 68.868 0.080 0.000 1.047 136 T HN 0.673 nan 8.240 nan 0.000 0.511 137 Q N 1.701 121.474 119.800 -0.046 0.000 2.331 137 Q HA 0.440 4.779 4.340 -0.000 0.000 0.272 137 Q C -2.996 172.775 176.000 -0.382 0.000 1.062 137 Q CA -2.542 52.983 55.803 -0.464 0.000 0.806 137 Q CB 3.032 31.218 28.738 -0.920 0.000 1.312 137 Q HN 0.125 nan 8.270 nan 0.000 0.431 138 P HA 0.098 nan 4.420 nan 0.000 0.272 138 P C -1.061 176.333 177.300 0.156 0.000 1.230 138 P CA -0.107 62.770 63.100 -0.372 0.000 0.788 138 P CB 0.609 32.030 31.700 -0.464 0.000 0.949 139 A N 3.137 126.089 122.820 0.220 0.000 2.351 139 A HA 0.548 4.868 4.320 -0.000 0.000 0.257 139 A C -2.049 175.713 177.584 0.296 0.000 1.087 139 A CA -1.354 50.817 52.037 0.222 0.000 0.798 139 A CB -1.140 17.953 19.000 0.156 0.000 1.033 139 A HN 0.433 nan 8.150 nan 0.000 0.488 140 P HA 0.198 nan 4.420 nan 0.000 0.274 140 P C -0.622 176.625 177.300 -0.088 0.000 1.246 140 P CA -0.254 62.887 63.100 0.069 0.000 0.795 140 P CB 0.517 32.213 31.700 -0.007 0.000 1.006 141 D N -0.975 119.142 120.400 -0.472 0.000 2.423 141 D HA 0.377 5.017 4.640 -0.000 0.000 0.255 141 D C 1.216 177.335 176.300 -0.301 0.000 1.174 141 D CA 0.642 54.163 54.000 -0.798 0.000 1.008 141 D CB 0.171 40.237 40.800 -1.223 0.000 1.101 141 D HN 0.642 nan 8.370 nan 0.000 0.516 142 G N -0.123 108.562 108.800 -0.191 0.000 2.143 142 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.249 142 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.249 142 G C 0.920 175.798 174.900 -0.037 0.000 0.981 142 G CA 0.601 45.661 45.100 -0.067 0.000 0.665 142 G HN 0.417 nan 8.290 nan 0.000 0.528 143 L N -0.584 120.616 121.223 -0.039 0.000 2.575 143 L HA 0.301 4.641 4.340 -0.000 0.000 0.228 143 L C 0.879 177.722 176.870 -0.045 0.000 1.075 143 L CA 0.175 54.991 54.840 -0.041 0.000 0.867 143 L CB 0.604 42.628 42.059 -0.058 0.000 1.097 143 L HN 0.119 nan 8.230 nan 0.000 0.485 144 V N 1.379 121.279 119.914 -0.023 0.000 2.394 144 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 144 V C -2.092 174.020 176.094 0.031 0.000 1.031 144 V CA -1.625 60.620 62.300 -0.091 0.000 0.881 144 V CB 1.178 32.928 31.823 -0.121 0.000 0.982 144 V HN -0.028 nan 8.190 nan 0.000 0.451 145 P HA 0.186 nan 4.420 nan 0.000 0.269 145 P C -0.370 176.876 177.300 -0.090 0.000 1.209 145 P CA -0.078 63.105 63.100 0.140 0.000 0.776 145 P CB 0.636 32.460 31.700 0.206 0.000 0.876 146 E N 3.046 122.886 120.200 -0.601 0.000 2.222 146 E HA 0.202 4.552 4.350 -0.000 0.000 0.267 146 E C -1.620 174.611 176.600 -0.615 0.000 0.963 146 E CA -1.887 54.023 56.400 -0.817 0.000 0.837 146 E CB 0.913 29.513 29.700 -1.833 0.000 1.183 146 E HN 0.299 nan 8.360 nan 0.000 0.403 147 P HA -0.073 nan 4.420 nan 0.000 0.226 147 P C 0.855 178.161 177.300 0.011 0.000 1.153 147 P CA 1.000 64.079 63.100 -0.035 0.000 0.777 147 P CB -0.079 31.706 31.700 0.141 0.000 0.794 148 F N -2.224 117.743 119.950 0.029 0.000 2.693 148 F HA 0.343 4.870 4.527 -0.000 0.000 0.303 148 F C 0.865 176.748 175.800 0.138 0.000 1.097 148 F CA -1.366 56.679 58.000 0.075 0.000 1.330 148 F CB -1.733 37.310 39.000 0.070 0.000 1.067 148 F HN -0.128 nan 8.300 nan 0.000 0.565 149 H N 1.148 120.169 119.070 -0.082 0.000 2.615 149 H HA 0.281 4.837 4.556 -0.000 0.000 0.363 149 H C 0.919 176.288 175.328 0.070 0.000 1.148 149 H CA -0.221 55.835 56.048 0.013 0.000 1.401 149 H CB 0.972 30.705 29.762 -0.049 0.000 1.461 149 H HN 0.240 nan 8.280 nan 0.000 0.588 150 T N -1.150 113.529 114.554 0.208 0.000 2.813 150 T HA 0.023 4.373 4.350 -0.000 0.000 0.297 150 T C 1.571 176.336 174.700 0.109 0.000 1.036 150 T CA -0.818 61.362 62.100 0.133 0.000 1.044 150 T CB 0.807 69.730 68.868 0.092 0.000 0.993 150 T HN 0.321 nan 8.240 nan 0.000 0.535 151 V N 1.160 121.123 119.914 0.081 0.000 2.332 151 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 151 V C 2.627 178.759 176.094 0.064 0.000 1.055 151 V CA 2.062 64.402 62.300 0.068 0.000 1.038 151 V CB -0.809 31.039 31.823 0.042 0.000 0.651 151 V HN 0.910 nan 8.190 nan 0.000 0.450 152 D N -0.433 119.998 120.400 0.051 0.000 2.123 152 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 152 D C 2.320 178.641 176.300 0.036 0.000 0.992 152 D CA 1.471 55.495 54.000 0.040 0.000 0.833 152 D CB -0.080 40.737 40.800 0.029 0.000 0.954 152 D HN 0.553 nan 8.370 nan 0.000 0.455 153 Q N 0.205 120.022 119.800 0.028 0.000 2.061 153 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 153 Q C 2.493 178.510 176.000 0.028 0.000 0.984 153 Q CA 0.986 56.783 55.803 -0.009 0.000 0.846 153 Q CB -0.029 28.666 28.738 -0.073 0.000 0.902 153 Q HN 0.373 nan 8.270 nan 0.000 0.421 154 I N 0.116 120.736 120.570 0.083 0.000 2.252 154 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 154 I C 2.152 178.335 176.117 0.110 0.000 1.102 154 I CA 0.883 62.254 61.300 0.119 0.000 1.385 154 I CB -0.204 37.880 38.000 0.140 0.000 1.064 154 I HN 0.190 nan 8.210 nan 0.000 0.414 155 I N 1.085 121.712 120.570 0.095 0.000 2.163 155 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 155 I C 2.046 178.214 176.117 0.085 0.000 1.085 155 I CA 1.980 63.338 61.300 0.096 0.000 1.347 155 I CB -0.534 37.514 38.000 0.078 0.000 1.044 155 I HN 0.311 nan 8.210 nan 0.000 0.408 156 N N 0.022 118.757 118.700 0.058 0.000 2.188 156 N HA -0.210 4.530 4.740 -0.000 0.000 0.184 156 N C 1.935 177.470 175.510 0.041 0.000 1.018 156 N CA 0.604 53.678 53.050 0.039 0.000 0.858 156 N CB -0.074 38.423 38.487 0.015 0.000 0.989 156 N HN 0.158 nan 8.380 nan 0.000 0.426 157 R N 1.437 121.968 120.500 0.051 0.000 2.073 157 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 157 R C 2.047 178.403 176.300 0.093 0.000 1.134 157 R CA 1.305 57.437 56.100 0.053 0.000 0.952 157 R CB -0.671 29.666 30.300 0.063 0.000 0.850 157 R HN 0.249 nan 8.270 nan 0.000 0.433 158 V N -0.639 119.368 119.914 0.156 0.000 2.871 158 V HA -0.022 4.098 4.120 -0.000 0.000 0.256 158 V C 1.803 178.037 176.094 0.233 0.000 1.082 158 V CA 1.959 64.419 62.300 0.266 0.000 1.105 158 V CB -0.805 31.215 31.823 0.328 0.000 0.713 158 V HN 0.339 nan 8.190 nan 0.000 0.473 159 N N 1.546 120.325 118.700 0.133 0.000 2.142 159 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 159 N C 1.611 177.114 175.510 -0.011 0.000 1.023 159 N CA 1.803 54.890 53.050 0.061 0.000 0.852 159 N CB -0.388 38.131 38.487 0.053 0.000 0.998 159 N HN 0.665 nan 8.380 nan 0.000 0.424 160 D N -0.222 120.177 120.400 -0.001 0.000 2.084 160 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 160 D C 1.830 178.093 176.300 -0.062 0.000 0.990 160 D CA 1.738 55.718 54.000 -0.033 0.000 0.826 160 D CB -0.566 40.219 40.800 -0.025 0.000 0.971 160 D HN 0.338 nan 8.370 nan 0.000 0.453 161 A N -0.631 122.168 122.820 -0.035 0.000 1.883 161 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 161 A C 2.110 179.604 177.584 -0.150 0.000 1.186 161 A CA 2.119 54.125 52.037 -0.052 0.000 0.624 161 A CB -0.715 18.307 19.000 0.037 0.000 0.822 161 A HN 0.432 nan 8.150 nan 0.000 0.444 162 G N -2.494 106.114 108.800 -0.320 0.000 4.385 162 G HA2 0.430 4.390 3.960 -0.000 0.000 0.283 162 G HA3 0.430 4.390 3.960 -0.000 0.000 0.283 162 G C -0.086 174.277 174.900 -0.896 0.000 1.020 162 G CA 0.503 45.151 45.100 -0.753 0.000 0.790 162 G HN 0.369 nan 8.290 nan 0.000 0.420 163 E N -0.665 119.254 120.200 -0.467 0.000 2.637 163 E HA -0.195 4.155 4.350 -0.000 0.000 0.265 163 E C -0.608 175.867 176.600 -0.209 0.000 1.073 163 E CA 0.199 56.435 56.400 -0.274 0.000 0.778 163 E CB -1.418 28.158 29.700 -0.208 0.000 1.362 163 E HN 0.429 nan 8.360 nan 0.000 0.413 164 F N 1.536 121.511 119.950 0.042 0.000 2.399 164 F HA 0.185 4.712 4.527 -0.000 0.000 0.342 164 F C 1.442 177.280 175.800 0.063 0.000 1.106 164 F CA -0.598 57.442 58.000 0.066 0.000 1.196 164 F CB 0.506 39.553 39.000 0.077 0.000 1.163 164 F HN -0.029 nan 8.300 nan 0.000 0.547 165 D N 0.737 121.298 120.400 0.269 0.000 2.511 165 D HA 0.100 4.740 4.640 -0.000 0.000 0.276 165 D C 0.878 177.276 176.300 0.163 0.000 1.220 165 D CA -0.436 53.664 54.000 0.166 0.000 1.077 165 D CB 0.038 40.907 40.800 0.116 0.000 1.126 165 D HN 0.687 nan 8.370 nan 0.000 0.583 166 E N -0.498 119.775 120.200 0.122 0.000 2.208 166 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 166 E C 1.973 178.652 176.600 0.132 0.000 0.988 166 E CA 0.588 57.061 56.400 0.121 0.000 0.828 166 E CB -0.359 29.397 29.700 0.094 0.000 0.763 166 E HN 0.459 nan 8.360 nan 0.000 0.478 167 L N 0.932 122.225 121.223 0.116 0.000 2.027 167 L HA -0.123 4.216 4.340 -0.000 0.000 0.206 167 L C 2.471 179.428 176.870 0.144 0.000 1.074 167 L CA 1.599 56.507 54.840 0.113 0.000 0.745 167 L CB -0.478 41.623 42.059 0.070 0.000 0.898 167 L HN 0.119 nan 8.230 nan 0.000 0.433 168 E N 0.176 120.464 120.200 0.146 0.000 2.204 168 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 168 E C 2.077 178.713 176.600 0.061 0.000 0.990 168 E CA 0.862 57.339 56.400 0.128 0.000 0.821 168 E CB -0.121 29.689 29.700 0.184 0.000 0.750 168 E HN 0.270 nan 8.360 nan 0.000 0.477 169 L N 0.960 122.241 121.223 0.098 0.000 2.046 169 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 169 L C 1.138 178.084 176.870 0.127 0.000 1.077 169 L CA 1.304 56.194 54.840 0.083 0.000 0.747 169 L CB -0.283 41.855 42.059 0.132 0.000 0.896 169 L HN -0.189 nan 8.230 nan 0.000 0.432 173 L N 1.581 122.704 121.223 -0.167 0.000 2.551 173 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 173 L C 1.902 178.433 176.870 -0.564 0.000 1.153 173 L CA 0.644 55.231 54.840 -0.422 0.000 0.851 173 L CB -0.337 41.621 42.059 -0.167 0.000 0.959 173 L HN 0.440 nan 8.230 nan 0.000 0.451 174 S N 0.391 115.901 115.700 -0.316 0.000 2.419 174 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 174 S C 2.236 176.386 174.600 -0.749 0.000 1.019 174 S CA 1.115 59.007 58.200 -0.514 0.000 0.982 174 S CB -0.179 62.761 63.200 -0.434 0.000 0.789 174 S HN 0.564 nan 8.310 nan 0.000 0.490 175 A N 1.010 123.467 122.820 -0.604 0.000 2.076 175 A HA -0.149 4.170 4.320 -0.000 0.000 0.220 175 A C 1.501 178.839 177.584 -0.410 0.000 1.160 175 A CA 1.103 52.890 52.037 -0.417 0.000 0.653 175 A CB -0.843 18.098 19.000 -0.099 0.000 0.801 175 A HN 0.692 nan 8.150 nan 0.000 0.455 176 H N -1.267 117.241 119.070 -0.938 0.000 2.563 176 H HA 0.027 4.583 4.556 -0.000 0.000 0.272 176 H C 1.995 176.721 175.328 -1.003 0.000 1.005 176 H CA 0.388 55.739 56.048 -1.161 0.000 1.171 176 H CB 0.241 28.755 29.762 -2.082 0.000 1.351 176 H HN 0.548 nan 8.280 nan 0.000 0.602 177 S N 0.839 116.089 115.700 -0.749 0.000 2.515 177 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 177 S C 0.955 175.371 174.600 -0.308 0.000 0.987 177 S CA 0.469 58.378 58.200 -0.485 0.000 0.936 177 S CB 0.045 62.846 63.200 -0.664 0.000 0.766 177 S HN 0.298 nan 8.310 nan 0.000 0.528 178 V N -0.710 119.033 119.914 -0.285 0.000 2.384 178 V HA 0.913 5.033 4.120 -0.000 0.000 0.257 178 V C -0.484 175.234 176.094 -0.626 0.000 0.969 178 V CA -0.307 61.817 62.300 -0.293 0.000 0.910 178 V CB -0.107 31.685 31.823 -0.052 0.000 1.150 178 V HN 0.293 nan 8.190 nan 0.000 0.481 179 A N 1.667 124.146 122.820 -0.568 0.000 2.599 179 A HA 1.040 5.360 4.320 -0.000 0.000 0.294 179 A C -0.591 176.866 177.584 -0.212 0.000 1.055 179 A CA -0.020 51.784 52.037 -0.388 0.000 0.683 179 A CB 1.565 20.551 19.000 -0.023 0.000 1.278 179 A HN 2.161 nan 8.150 nan 0.000 0.412 180 A N 0.003 122.714 122.820 -0.181 0.000 2.532 180 A HA 0.836 5.156 4.320 -0.000 0.000 0.290 180 A C -1.373 176.041 177.584 -0.285 0.000 1.143 180 A CA -0.549 51.334 52.037 -0.257 0.000 0.728 180 A CB 1.442 20.378 19.000 -0.107 0.000 1.317 180 A HN 1.646 nan 8.150 nan 0.000 0.414 181 V N 2.107 121.803 119.914 -0.363 0.000 2.409 181 V HA 0.310 4.429 4.120 -0.000 0.000 0.291 181 V C -0.121 175.892 176.094 -0.136 0.000 1.020 181 V CA -0.586 61.546 62.300 -0.280 0.000 0.848 181 V CB 1.351 32.935 31.823 -0.398 0.000 0.990 181 V HN 0.901 nan 8.190 nan 0.000 0.430 182 N N 1.822 120.479 118.700 -0.070 0.000 2.348 182 N HA 0.080 4.820 4.740 -0.000 0.000 0.183 182 N C 0.592 176.090 175.510 -0.019 0.000 1.094 182 N CA 0.348 53.377 53.050 -0.035 0.000 0.885 182 N CB 0.718 39.198 38.487 -0.011 0.000 1.065 182 N HN 0.640 nan 8.380 nan 0.000 0.472 183 D N -0.215 120.177 120.400 -0.014 0.000 2.469 183 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 183 D C 1.361 177.676 176.300 0.025 0.000 1.135 183 D CA 0.106 54.110 54.000 0.006 0.000 0.834 183 D CB 1.317 42.119 40.800 0.003 0.000 1.009 183 D HN -0.064 nan 8.370 nan 0.000 0.507 184 V N 0.536 120.462 119.914 0.021 0.000 2.500 184 V HA -0.052 4.068 4.120 -0.000 0.000 0.243 184 V C 0.811 176.922 176.094 0.028 0.000 1.039 184 V CA 0.954 63.284 62.300 0.049 0.000 1.053 184 V CB 0.105 31.962 31.823 0.057 0.000 0.695 184 V HN 0.063 nan 8.190 nan 0.000 0.463 185 D N 0.849 121.250 120.400 0.003 0.000 2.317 185 D HA 0.189 4.828 4.640 -0.000 0.000 0.234 185 D C -1.792 174.503 176.300 -0.008 0.000 1.112 185 D CA -2.232 51.762 54.000 -0.011 0.000 0.840 185 D CB 2.102 42.893 40.800 -0.015 0.000 1.078 185 D HN 0.131 nan 8.370 nan 0.000 0.486 186 P HA -0.036 nan 4.420 nan 0.000 0.237 186 P C 0.977 178.274 177.300 -0.006 0.000 1.178 186 P CA 0.655 63.754 63.100 -0.001 0.000 0.766 186 P CB 0.077 31.778 31.700 0.001 0.000 0.876 187 T N -3.823 110.724 114.554 -0.013 0.000 3.065 187 T HA 0.213 4.563 4.350 -0.000 0.000 0.252 187 T C 0.516 175.211 174.700 -0.009 0.000 1.099 187 T CA -0.209 61.884 62.100 -0.011 0.000 1.063 187 T CB -0.193 68.666 68.868 -0.015 0.000 0.948 187 T HN -0.005 nan 8.240 nan 0.000 0.506 188 V N 0.652 120.560 119.914 -0.010 0.000 2.924 188 V HA 0.427 4.547 4.120 -0.000 0.000 0.300 188 V C -2.116 173.968 176.094 -0.017 0.000 1.227 188 V CA -0.797 61.496 62.300 -0.011 0.000 0.954 188 V CB 2.341 34.158 31.823 -0.010 0.000 1.055 188 V HN 0.404 nan 8.190 nan 0.000 0.429 189 Q N 3.381 123.172 119.800 -0.015 0.000 2.257 189 Q HA 0.658 4.997 4.340 -0.000 0.000 0.262 189 Q C 0.731 176.715 176.000 -0.027 0.000 0.997 189 Q CA -0.211 55.580 55.803 -0.020 0.000 0.873 189 Q CB 1.942 30.674 28.738 -0.009 0.000 1.312 189 Q HN 1.651 nan 8.270 nan 0.000 0.450 190 G N 1.357 110.133 108.800 -0.041 0.000 2.142 190 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.225 190 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.225 190 G C -0.253 174.606 174.900 -0.069 0.000 1.015 190 G CA -0.376 44.699 45.100 -0.042 0.000 0.716 190 G HN 0.419 nan 8.290 nan 0.000 0.508 191 L N 0.880 122.037 121.223 -0.109 0.000 2.319 191 L HA 0.381 4.721 4.340 -0.000 0.000 0.280 191 L C -1.797 174.940 176.870 -0.221 0.000 1.099 191 L CA -1.953 52.811 54.840 -0.127 0.000 0.828 191 L CB 0.992 42.976 42.059 -0.125 0.000 1.150 191 L HN -0.063 nan 8.230 nan 0.000 0.442 192 P HA 0.135 nan 4.420 nan 0.000 0.277 192 P C -0.004 177.191 177.300 -0.175 0.000 1.240 192 P CA -0.315 62.683 63.100 -0.169 0.000 0.798 192 P CB 0.560 32.226 31.700 -0.057 0.000 0.979 193 F N 0.092 119.997 119.950 -0.076 0.000 2.512 193 F HA 0.022 4.549 4.527 -0.000 0.000 0.296 193 F C 1.226 177.078 175.800 0.086 0.000 1.110 193 F CA 1.228 59.232 58.000 0.006 0.000 1.446 193 F CB -0.152 38.811 39.000 -0.061 0.000 1.092 193 F HN 0.300 nan 8.300 nan 0.000 0.554 194 D N -2.428 118.086 120.400 0.189 0.000 2.592 194 D HA 0.152 4.792 4.640 -0.000 0.000 0.263 194 D C 0.549 176.881 176.300 0.054 0.000 1.132 194 D CA -0.237 53.833 54.000 0.117 0.000 0.996 194 D CB 0.688 41.540 40.800 0.086 0.000 1.442 194 D HN -0.143 nan 8.370 nan 0.000 0.486 195 S N -1.653 114.075 115.700 0.047 0.000 2.607 195 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 195 S C 0.666 175.304 174.600 0.063 0.000 0.969 195 S CA 0.576 58.815 58.200 0.064 0.000 0.927 195 S CB -1.037 62.227 63.200 0.107 0.000 0.772 195 S HN 0.711 nan 8.310 nan 0.000 0.533 196 T N -1.044 113.529 114.554 0.032 0.000 3.585 196 T HA 0.428 4.778 4.350 -0.000 0.000 0.252 196 T C -2.094 172.608 174.700 0.002 0.000 1.382 196 T CA -1.317 60.800 62.100 0.030 0.000 1.584 196 T CB 1.227 70.114 68.868 0.032 0.000 0.892 196 T HN 0.055 nan 8.240 nan 0.000 0.671 197 P HA 0.095 nan 4.420 nan 0.000 0.234 197 P C 1.340 178.683 177.300 0.071 0.000 1.167 197 P CA 0.518 63.603 63.100 -0.025 0.000 0.763 197 P CB -0.242 31.448 31.700 -0.017 0.000 0.835 198 G N -0.741 108.114 108.800 0.093 0.000 3.233 198 G HA2 0.290 4.250 3.960 -0.000 0.000 0.234 198 G HA3 0.290 4.250 3.960 -0.000 0.000 0.234 198 G C 0.420 175.365 174.900 0.076 0.000 1.137 198 G CA -0.050 45.118 45.100 0.113 0.000 0.763 198 G HN 0.212 nan 8.290 nan 0.000 0.549 199 I N 0.067 120.667 120.570 0.051 0.000 2.498 199 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 199 I C -1.296 174.846 176.117 0.041 0.000 1.032 199 I CA -1.139 60.196 61.300 0.057 0.000 1.073 199 I CB 2.694 40.720 38.000 0.043 0.000 1.251 199 I HN -0.038 nan 8.210 nan 0.000 0.426 200 F N 7.600 127.517 119.950 -0.055 0.000 2.405 200 F HA 0.299 4.826 4.527 -0.000 0.000 0.358 200 F C -0.184 175.605 175.800 -0.018 0.000 1.151 200 F CA -0.009 57.930 58.000 -0.102 0.000 1.161 200 F CB -0.109 38.810 39.000 -0.135 0.000 1.245 200 F HN 0.561 nan 8.300 nan 0.000 0.545 201 D N 1.366 121.511 120.400 -0.426 0.000 2.798 201 D HA 0.248 4.888 4.640 -0.000 0.000 0.308 201 D C -0.459 175.600 176.300 -0.402 0.000 1.187 201 D CA -0.786 53.029 54.000 -0.308 0.000 1.033 201 D CB 1.034 41.597 40.800 -0.394 0.000 1.445 201 D HN 0.083 nan 8.370 nan 0.000 0.550 202 S N -0.754 114.698 115.700 -0.414 0.000 2.597 202 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 202 S C 1.165 175.637 174.600 -0.214 0.000 0.955 202 S CA -0.271 57.842 58.200 -0.144 0.000 0.933 202 S CB -0.055 63.154 63.200 0.016 0.000 0.788 202 S HN 0.293 nan 8.310 nan 0.000 0.488 203 Q N 0.429 120.017 119.800 -0.354 0.000 2.170 203 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 203 Q C 1.597 177.504 176.000 -0.156 0.000 0.976 203 Q CA 1.013 56.627 55.803 -0.314 0.000 0.858 203 Q CB -0.504 28.033 28.738 -0.335 0.000 0.907 203 Q HN 0.662 nan 8.270 nan 0.000 0.433 204 F N 0.610 120.351 119.950 -0.347 0.000 2.126 204 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 204 F C 1.625 177.196 175.800 -0.381 0.000 1.096 204 F CA 1.231 58.985 58.000 -0.410 0.000 1.255 204 F CB -0.370 38.211 39.000 -0.699 0.000 0.997 204 F HN -0.047 nan 8.300 nan 0.000 0.479 205 F N -0.434 119.304 119.950 -0.354 0.000 2.259 205 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 205 F C 2.326 178.120 175.800 -0.011 0.000 1.088 205 F CA 1.147 58.921 58.000 -0.377 0.000 1.358 205 F CB -1.194 37.574 39.000 -0.388 0.000 1.040 205 F HN -0.183 nan 8.300 nan 0.000 0.505 206 V N -0.047 119.944 119.914 0.128 0.000 2.283 206 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 206 V C 2.037 178.227 176.094 0.160 0.000 1.039 206 V CA 1.940 64.375 62.300 0.226 0.000 1.016 206 V CB -0.563 31.280 31.823 0.033 0.000 0.650 206 V HN 0.270 nan 8.190 nan 0.000 0.449 207 E N 0.331 120.556 120.200 0.041 0.000 2.274 207 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 207 E C 2.145 178.762 176.600 0.028 0.000 0.996 207 E CA 1.438 57.863 56.400 0.041 0.000 0.840 207 E CB -0.191 29.527 29.700 0.030 0.000 0.772 207 E HN 0.802 nan 8.360 nan 0.000 0.491 208 T N -1.287 113.261 114.554 -0.010 0.000 3.035 208 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 208 T C 1.812 176.523 174.700 0.017 0.000 1.109 208 T CA 0.596 62.695 62.100 -0.001 0.000 1.119 208 T CB 0.112 68.940 68.868 -0.066 0.000 0.900 208 T HN -0.070 nan 8.240 nan 0.000 0.503 209 Q N 0.141 119.985 119.800 0.074 0.000 2.392 209 Q HA 0.387 4.726 4.340 -0.000 0.000 0.203 209 Q C 0.389 176.346 176.000 -0.072 0.000 0.917 209 Q CA 0.026 55.836 55.803 0.011 0.000 0.939 209 Q CB -0.350 28.468 28.738 0.134 0.000 1.063 209 Q HN 0.594 nan 8.270 nan 0.000 0.516 210 L N 0.910 122.109 121.223 -0.041 0.000 2.453 210 L HA 0.274 4.613 4.340 -0.000 0.000 0.261 210 L C 0.595 177.435 176.870 -0.050 0.000 1.179 210 L CA -0.619 54.178 54.840 -0.072 0.000 0.813 210 L CB 0.434 42.472 42.059 -0.036 0.000 1.110 210 L HN 0.060 nan 8.230 nan 0.000 0.466 211 R N 0.619 121.078 120.500 -0.068 0.000 2.489 211 R HA 0.177 4.517 4.340 -0.000 0.000 0.287 211 R C 0.042 176.319 176.300 -0.038 0.000 1.053 211 R CA -0.096 55.979 56.100 -0.043 0.000 1.036 211 R CB 0.603 30.866 30.300 -0.062 0.000 0.966 211 R HN 0.770 nan 8.270 nan 0.000 0.432 212 G N 1.752 110.535 108.800 -0.027 0.000 2.380 212 G HA2 0.162 4.122 3.960 -0.000 0.000 0.262 212 G HA3 0.162 4.122 3.960 -0.000 0.000 0.262 212 G C 0.635 175.462 174.900 -0.122 0.000 1.243 212 G CA -0.108 44.941 45.100 -0.085 0.000 0.865 212 G HN 0.823 nan 8.290 nan 0.000 0.513 213 T N -1.679 112.798 114.554 -0.128 0.000 2.975 213 T HA 0.625 4.975 4.350 -0.000 0.000 0.261 213 T C 0.575 175.190 174.700 -0.142 0.000 0.984 213 T CA 0.693 62.723 62.100 -0.118 0.000 0.911 213 T CB 0.466 69.289 68.868 -0.075 0.000 1.127 213 T HN 1.450 nan 8.240 nan 0.000 0.514 214 A N 0.443 123.148 122.820 -0.191 0.000 2.601 214 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 214 A C -1.891 175.548 177.584 -0.242 0.000 1.075 214 A CA -0.960 50.975 52.037 -0.170 0.000 0.671 214 A CB 0.547 19.519 19.000 -0.046 0.000 1.277 214 A HN 0.184 nan 8.150 nan 0.000 0.417 215 F N 1.343 121.286 119.950 -0.011 0.000 2.385 215 F HA 0.493 5.020 4.527 -0.000 0.000 0.336 215 F C -0.813 174.981 175.800 -0.010 0.000 1.100 215 F CA -1.341 56.652 58.000 -0.011 0.000 1.116 215 F CB 1.252 40.245 39.000 -0.011 0.000 1.166 215 F HN 0.454 nan 8.300 nan 0.000 0.511 216 P HA 0.109 nan 4.420 nan 0.000 0.227 216 P C 0.544 177.888 177.300 0.074 0.000 1.161 216 P CA 0.903 64.055 63.100 0.088 0.000 0.788 216 P CB 0.598 32.329 31.700 0.053 0.000 0.822 217 G N 0.138 108.990 108.800 0.087 0.000 3.324 217 G HA2 0.315 4.275 3.960 -0.000 0.000 0.188 217 G HA3 0.315 4.275 3.960 -0.000 0.000 0.188 217 G C -0.593 174.319 174.900 0.020 0.000 1.384 217 G CA 0.174 45.296 45.100 0.037 0.000 0.841 217 G HN 0.257 nan 8.290 nan 0.000 0.758 218 S N -0.168 115.512 115.700 -0.033 0.000 2.601 218 S HA 0.618 5.087 4.470 -0.000 0.000 0.271 218 S C 0.458 174.900 174.600 -0.263 0.000 1.305 218 S CA 0.124 58.265 58.200 -0.100 0.000 1.022 218 S CB 1.331 64.470 63.200 -0.101 0.000 0.940 218 S HN 0.988 nan 8.310 nan 0.000 0.525 219 G N -0.726 107.846 108.800 -0.381 0.000 2.477 219 G HA2 0.520 4.480 3.960 -0.000 0.000 0.304 219 G HA3 0.520 4.480 3.960 -0.000 0.000 0.304 219 G C 0.934 175.318 174.900 -0.860 0.000 1.175 219 G CA -0.517 43.981 45.100 -1.002 0.000 0.907 219 G HN 1.987 nan 8.290 nan 0.000 0.509 220 G N -0.168 107.915 108.800 -1.195 0.000 2.203 220 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 220 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 220 G C 0.377 175.120 174.900 -0.262 0.000 1.012 220 G CA 0.197 45.011 45.100 -0.477 0.000 0.749 220 G HN 0.729 nan 8.290 nan 0.000 0.512 221 N N 0.274 118.822 118.700 -0.253 0.000 2.508 221 N HA 0.187 4.927 4.740 -0.000 0.000 0.264 221 N C 0.602 176.106 175.510 -0.011 0.000 1.216 221 N CA -0.053 52.940 53.050 -0.095 0.000 0.943 221 N CB 0.531 38.982 38.487 -0.060 0.000 1.113 221 N HN 0.631 nan 8.380 nan 0.000 0.447 222 Q N 0.242 120.045 119.800 0.005 0.000 2.263 222 Q HA 0.128 4.468 4.340 -0.000 0.000 0.289 222 Q C 0.772 176.872 176.000 0.168 0.000 1.061 222 Q CA 0.792 56.612 55.803 0.029 0.000 0.927 222 Q CB 0.031 28.728 28.738 -0.067 0.000 1.154 222 Q HN 0.870 nan 8.270 nan 0.000 0.378 223 G N 3.074 112.006 108.800 0.221 0.000 2.179 223 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 223 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 223 G C -0.125 174.910 174.900 0.225 0.000 0.977 223 G CA 0.373 45.654 45.100 0.302 0.000 0.641 223 G HN 0.653 nan 8.290 nan 0.000 0.533 224 E N -0.079 120.237 120.200 0.193 0.000 2.195 224 E HA 0.652 5.002 4.350 -0.000 0.000 0.271 224 E C 0.356 177.118 176.600 0.271 0.000 0.923 224 E CA -0.411 56.121 56.400 0.220 0.000 0.790 224 E CB 2.166 31.992 29.700 0.210 0.000 1.155 224 E HN 0.729 nan 8.360 nan 0.000 0.402 225 V N 0.028 120.057 119.914 0.192 0.000 3.155 225 V HA 0.523 4.643 4.120 -0.000 0.000 0.313 225 V C -0.196 175.768 176.094 -0.217 0.000 1.162 225 V CA -1.034 61.274 62.300 0.013 0.000 1.048 225 V CB 1.534 33.218 31.823 -0.232 0.000 1.092 225 V HN 0.741 nan 8.190 nan 0.000 0.447 226 E N 1.478 121.319 120.200 -0.598 0.000 2.415 226 E HA 0.371 4.721 4.350 -0.000 0.000 0.262 226 E C 0.058 176.483 176.600 -0.292 0.000 1.038 226 E CA 0.315 56.293 56.400 -0.703 0.000 0.921 226 E CB 0.998 30.317 29.700 -0.635 0.000 0.950 226 E HN 0.955 nan 8.360 nan 0.000 0.438 227 S N 2.032 117.610 115.700 -0.204 0.000 2.704 227 S HA 0.442 4.912 4.470 -0.000 0.000 0.305 227 S C -2.136 172.426 174.600 -0.064 0.000 1.107 227 S CA -1.396 56.762 58.200 -0.069 0.000 0.993 227 S CB 1.990 65.184 63.200 -0.010 0.000 1.110 227 S HN 0.291 nan 8.310 nan 0.000 0.534 228 P HA 0.337 nan 4.420 nan 0.000 0.257 228 P C -0.331 176.963 177.300 -0.010 0.000 1.241 228 P CA 0.165 63.251 63.100 -0.023 0.000 0.816 228 P CB 0.117 31.813 31.700 -0.007 0.000 1.150 229 L N 0.263 121.487 121.223 0.002 0.000 2.422 229 L HA 0.502 4.842 4.340 -0.000 0.000 0.264 229 L C -2.699 174.178 176.870 0.011 0.000 0.984 229 L CA -2.948 51.900 54.840 0.013 0.000 0.819 229 L CB 2.582 44.660 42.059 0.032 0.000 1.330 229 L HN -0.378 nan 8.230 nan 0.000 0.410 230 P HA 0.113 nan 4.420 nan 0.000 0.264 230 P C 0.749 178.058 177.300 0.015 0.000 1.193 230 P CA 0.719 63.828 63.100 0.014 0.000 0.763 230 P CB 0.743 32.451 31.700 0.012 0.000 0.810 231 G N 1.572 110.380 108.800 0.014 0.000 2.225 231 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 231 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 231 G C 0.134 175.033 174.900 -0.002 0.000 0.988 231 G CA 0.134 45.237 45.100 0.006 0.000 0.625 231 G HN 0.652 nan 8.290 nan 0.000 0.527 232 E N 0.125 120.330 120.200 0.007 0.000 2.204 232 E HA 0.689 5.039 4.350 -0.000 0.000 0.276 232 E C -0.249 176.354 176.600 0.005 0.000 0.974 232 E CA -0.965 55.439 56.400 0.006 0.000 0.815 232 E CB 1.104 30.825 29.700 0.035 0.000 1.119 232 E HN 0.374 nan 8.360 nan 0.000 0.393 233 I N 3.260 123.813 120.570 -0.029 0.000 2.607 233 I HA 0.445 4.615 4.170 -0.000 0.000 0.305 233 I C -0.789 175.380 176.117 0.086 0.000 0.995 233 I CA -0.855 60.439 61.300 -0.010 0.000 1.148 233 I CB 1.086 39.018 38.000 -0.113 0.000 1.323 233 I HN 0.539 nan 8.210 nan 0.000 0.461 234 R N 7.643 128.225 120.500 0.138 0.000 2.561 234 R HA 0.569 4.909 4.340 -0.000 0.000 0.297 234 R C -1.220 175.227 176.300 0.245 0.000 0.969 234 R CA -0.690 55.550 56.100 0.233 0.000 0.879 234 R CB 1.464 31.855 30.300 0.151 0.000 1.178 234 R HN 0.709 nan 8.270 nan 0.000 0.445 235 I N 0.416 121.200 120.570 0.356 0.000 2.676 235 I HA 0.287 4.457 4.170 -0.000 0.000 0.309 235 I C 1.093 177.355 176.117 0.242 0.000 0.990 235 I CA -0.850 60.628 61.300 0.297 0.000 1.168 235 I CB 1.878 40.097 38.000 0.366 0.000 1.343 235 I HN 0.739 nan 8.210 nan 0.000 0.482 236 Q N 2.247 122.167 119.800 0.200 0.000 2.096 236 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 236 Q C 2.040 178.151 176.000 0.184 0.000 0.982 236 Q CA 2.693 58.600 55.803 0.174 0.000 0.850 236 Q CB 0.084 28.926 28.738 0.173 0.000 0.901 236 Q HN 0.990 nan 8.270 nan 0.000 0.422 237 S N 0.530 116.334 115.700 0.173 0.000 2.356 237 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 237 S C 1.429 176.099 174.600 0.118 0.000 1.032 237 S CA 1.374 59.658 58.200 0.139 0.000 1.005 237 S CB -0.451 62.828 63.200 0.132 0.000 0.867 237 S HN 0.369 nan 8.310 nan 0.000 0.449 238 D N 1.027 121.539 120.400 0.186 0.000 2.117 238 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 238 D C 1.804 178.040 176.300 -0.107 0.000 0.987 238 D CA 1.613 55.715 54.000 0.170 0.000 0.829 238 D CB -0.725 40.319 40.800 0.406 0.000 0.961 238 D HN 0.701 nan 8.370 nan 0.000 0.460 239 H N 0.158 119.187 119.070 -0.069 0.000 2.319 239 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 239 H C 1.986 177.189 175.328 -0.210 0.000 1.092 239 H CA 2.963 58.928 56.048 -0.137 0.000 1.302 239 H CB -0.110 29.628 29.762 -0.040 0.000 1.373 239 H HN 0.174 nan 8.280 nan 0.000 0.497 240 T N -1.821 112.688 114.554 -0.076 0.000 2.942 240 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 240 T C 2.167 176.728 174.700 -0.233 0.000 1.062 240 T CA 1.207 63.228 62.100 -0.130 0.000 1.139 240 T CB -0.431 68.453 68.868 0.026 0.000 0.883 240 T HN 0.365 nan 8.240 nan 0.000 0.468 241 I N 1.863 122.266 120.570 -0.279 0.000 2.394 241 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 241 I C 3.089 178.840 176.117 -0.610 0.000 1.136 241 I CA 1.024 62.139 61.300 -0.309 0.000 1.425 241 I CB -0.465 37.452 38.000 -0.139 0.000 1.079 241 I HN 0.327 nan 8.210 nan 0.000 0.425 242 A N 0.540 122.671 122.820 -1.148 0.000 2.067 242 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 242 A C 2.280 179.497 177.584 -0.612 0.000 1.158 242 A CA 1.315 52.510 52.037 -1.404 0.000 0.661 242 A CB -0.355 17.771 19.000 -1.457 0.000 0.801 242 A HN 0.366 nan 8.150 nan 0.000 0.452 243 R N -0.834 119.391 120.500 -0.457 0.000 2.373 243 R HA 0.101 4.441 4.340 -0.000 0.000 0.221 243 R C -0.087 176.112 176.300 -0.168 0.000 0.893 243 R CA -0.118 55.812 56.100 -0.283 0.000 1.049 243 R CB 0.347 30.450 30.300 -0.329 0.000 1.119 243 R HN 0.444 nan 8.270 nan 0.000 0.535 244 D N 0.667 120.974 120.400 -0.154 0.000 2.389 244 D HA -0.047 4.593 4.640 -0.000 0.000 0.247 244 D C 0.970 177.242 176.300 -0.046 0.000 1.128 244 D CA 0.225 54.179 54.000 -0.077 0.000 0.884 244 D CB 1.384 42.151 40.800 -0.055 0.000 1.194 244 D HN 0.115 nan 8.370 nan 0.000 0.441 245 S N 4.145 119.829 115.700 -0.027 0.000 2.419 245 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 245 S C 1.638 176.239 174.600 0.000 0.000 1.019 245 S CA 0.786 58.978 58.200 -0.012 0.000 0.982 245 S CB -0.043 63.152 63.200 -0.008 0.000 0.789 245 S HN 0.552 nan 8.310 nan 0.000 0.490 246 R N 0.849 121.353 120.500 0.008 0.000 2.119 246 R HA 0.039 4.379 4.340 -0.000 0.000 0.222 246 R C 2.068 178.391 176.300 0.038 0.000 1.088 246 R CA 1.599 57.713 56.100 0.022 0.000 0.984 246 R CB -0.285 30.033 30.300 0.030 0.000 0.884 246 R HN 0.779 nan 8.270 nan 0.000 0.447 247 T N -3.982 110.598 114.554 0.043 0.000 2.975 247 T HA 0.334 4.684 4.350 -0.000 0.000 0.261 247 T C 1.768 176.538 174.700 0.115 0.000 0.984 247 T CA 0.210 62.367 62.100 0.094 0.000 0.911 247 T CB 0.658 69.600 68.868 0.123 0.000 1.127 247 T HN 0.094 nan 8.240 nan 0.000 0.514 248 A N 1.158 124.003 122.820 0.042 0.000 1.908 248 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 248 A C 2.487 180.131 177.584 0.101 0.000 1.181 248 A CA 1.664 53.728 52.037 0.046 0.000 0.627 248 A CB -1.450 17.542 19.000 -0.014 0.000 0.818 248 A HN 0.673 nan 8.150 nan 0.000 0.445 249 c N -1.300 117.329 118.600 0.049 0.000 2.435 249 c HA -0.001 4.569 4.570 -0.000 0.000 0.279 249 c C 2.652 176.727 174.090 -0.026 0.000 1.321 249 c CA 1.244 57.580 56.329 0.012 0.000 1.752 249 c CB -0.946 41.554 42.510 -0.016 0.000 1.959 249 c HN 0.763 nan 8.230 nan 0.000 0.500 250 E N -0.024 120.175 120.200 -0.001 0.000 2.107 250 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 250 E C 2.006 178.542 176.600 -0.107 0.000 0.982 250 E CA 0.962 57.305 56.400 -0.095 0.000 0.809 250 E CB -0.352 29.347 29.700 -0.001 0.000 0.756 250 E HN 0.735 nan 8.360 nan 0.000 0.459 251 W N 1.242 122.496 121.300 -0.076 0.000 2.355 251 W HA -0.181 4.479 4.660 -0.000 0.000 0.309 251 W C 1.949 178.414 176.519 -0.090 0.000 1.206 251 W CA 1.829 59.185 57.345 0.018 0.000 1.284 251 W CB -0.358 29.187 29.460 0.141 0.000 1.145 251 W HN 0.239 nan 8.180 nan 0.000 0.502 252 Q N 0.496 120.407 119.800 0.186 0.000 2.291 252 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 252 Q C 2.301 178.169 176.000 -0.220 0.000 0.970 252 Q CA 1.865 57.683 55.803 0.024 0.000 0.876 252 Q CB -0.183 28.593 28.738 0.063 0.000 0.935 252 Q HN 0.221 nan 8.270 nan 0.000 0.455 253 S N -0.738 114.746 115.700 -0.359 0.000 2.474 253 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 253 S C 1.211 175.463 174.600 -0.580 0.000 0.997 253 S CA 0.517 58.425 58.200 -0.487 0.000 0.949 253 S CB -0.341 62.511 63.200 -0.580 0.000 0.766 253 S HN 0.391 nan 8.310 nan 0.000 0.517 254 F N 1.816 121.526 119.950 -0.400 0.000 2.710 254 F HA 0.344 4.871 4.527 -0.000 0.000 0.298 254 F C 0.887 176.562 175.800 -0.208 0.000 1.137 254 F CA -0.648 57.121 58.000 -0.385 0.000 1.444 254 F CB -0.416 38.108 39.000 -0.793 0.000 1.111 254 F HN -0.019 nan 8.300 nan 0.000 0.580 255 V N 1.808 121.653 119.914 -0.115 0.000 2.485 255 V HA -0.020 4.100 4.120 -0.000 0.000 0.287 255 V C 0.728 176.763 176.094 -0.099 0.000 1.022 255 V CA 0.049 62.263 62.300 -0.143 0.000 1.067 255 V CB -0.151 31.436 31.823 -0.392 0.000 0.967 255 V HN 0.513 nan 8.190 nan 0.000 0.479 256 N N 3.079 121.809 118.700 0.049 0.000 2.776 256 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 256 N C -0.124 175.435 175.510 0.081 0.000 1.112 256 N CA 1.090 54.219 53.050 0.131 0.000 0.733 256 N CB -1.018 37.457 38.487 -0.020 0.000 1.097 256 N HN 0.825 nan 8.380 nan 0.000 0.558 257 N N 0.495 119.252 118.700 0.095 0.000 2.725 257 N HA 0.186 4.926 4.740 -0.000 0.000 0.248 257 N C 0.615 176.067 175.510 -0.096 0.000 1.402 257 N CA -0.263 52.758 53.050 -0.048 0.000 0.766 257 N CB 0.564 39.009 38.487 -0.070 0.000 1.223 257 N HN 0.358 nan 8.380 nan 0.000 0.515 258 Q N 0.530 120.041 119.800 -0.483 0.000 2.096 258 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 258 Q C 1.378 177.239 176.000 -0.231 0.000 0.982 258 Q CA 2.312 57.696 55.803 -0.699 0.000 0.850 258 Q CB 0.211 28.228 28.738 -1.201 0.000 0.901 258 Q HN 0.607 nan 8.270 nan 0.000 0.422 259 S N -0.071 115.525 115.700 -0.173 0.000 2.402 259 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 259 S C 1.854 176.460 174.600 0.009 0.000 1.021 259 S CA 1.262 59.421 58.200 -0.068 0.000 0.974 259 S CB -0.253 62.906 63.200 -0.068 0.000 0.800 259 S HN 0.362 nan 8.310 nan 0.000 0.484 260 K N 0.665 121.083 120.400 0.030 0.000 2.062 260 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 260 K C 2.194 178.977 176.600 0.304 0.000 1.051 260 K CA 1.077 57.432 56.287 0.112 0.000 0.941 260 K CB -0.351 32.154 32.500 0.008 0.000 0.719 260 K HN 0.359 nan 8.250 nan 0.000 0.440 261 L N 1.074 122.491 121.223 0.323 0.000 1.990 261 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 261 L C 2.039 179.045 176.870 0.227 0.000 1.072 261 L CA 1.600 56.545 54.840 0.175 0.000 0.755 261 L CB -0.483 41.630 42.059 0.090 0.000 0.889 261 L HN -0.001 nan 8.230 nan 0.000 0.432 262 V N -0.139 119.908 119.914 0.222 0.000 2.307 262 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 262 V C 2.249 178.451 176.094 0.181 0.000 1.045 262 V CA 1.998 64.432 62.300 0.223 0.000 1.024 262 V CB -0.788 31.109 31.823 0.123 0.000 0.651 262 V HN 0.485 nan 8.190 nan 0.000 0.449 263 D N -0.106 120.380 120.400 0.142 0.000 2.117 263 D HA -0.139 4.500 4.640 -0.000 0.000 0.198 263 D C 1.914 178.317 176.300 0.172 0.000 0.982 263 D CA 1.264 55.338 54.000 0.124 0.000 0.828 263 D CB -0.330 40.514 40.800 0.074 0.000 0.967 263 D HN 0.399 nan 8.370 nan 0.000 0.464 264 D N -0.512 120.015 120.400 0.212 0.000 2.117 264 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 264 D C 1.755 178.226 176.300 0.285 0.000 0.982 264 D CA 0.366 54.512 54.000 0.243 0.000 0.828 264 D CB -0.367 40.619 40.800 0.310 0.000 0.967 264 D HN 0.156 nan 8.370 nan 0.000 0.464 265 F N 1.488 121.517 119.950 0.132 0.000 2.206 265 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 265 F C 2.407 178.265 175.800 0.096 0.000 1.090 265 F CA 1.166 59.229 58.000 0.104 0.000 1.323 265 F CB -0.145 38.938 39.000 0.138 0.000 1.028 265 F HN -0.117 nan 8.300 nan 0.000 0.492 266 Q N -0.465 119.380 119.800 0.075 0.000 2.061 266 Q HA -0.296 4.044 4.340 -0.000 0.000 0.204 266 Q C 2.337 178.346 176.000 0.015 0.000 0.984 266 Q CA 2.328 58.131 55.803 -0.001 0.000 0.846 266 Q CB -0.655 28.123 28.738 0.066 0.000 0.902 266 Q HN 0.499 nan 8.270 nan 0.000 0.421 267 F N 0.409 120.336 119.950 -0.039 0.000 2.075 267 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 267 F C 1.958 177.716 175.800 -0.070 0.000 1.113 267 F CA 1.499 59.483 58.000 -0.027 0.000 1.218 267 F CB -0.274 38.731 39.000 0.008 0.000 0.984 267 F HN 0.183 nan 8.300 nan 0.000 0.472 268 I N -0.549 119.976 120.570 -0.074 0.000 2.617 268 I HA -0.158 4.012 4.170 -0.000 0.000 0.256 268 I C 2.055 177.945 176.117 -0.378 0.000 1.167 268 I CA 0.975 62.132 61.300 -0.237 0.000 1.469 268 I CB -0.742 37.206 38.000 -0.086 0.000 1.098 268 I HN 0.280 nan 8.210 nan 0.000 0.436 269 F N 0.096 119.663 119.950 -0.638 0.000 2.113 269 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 269 F C 2.169 177.768 175.800 -0.335 0.000 1.103 269 F CA 1.600 59.246 58.000 -0.590 0.000 1.248 269 F CB -0.385 38.130 39.000 -0.809 0.000 0.999 269 F HN 0.114 nan 8.300 nan 0.000 0.475 270 L N 1.143 122.257 121.223 -0.182 0.000 2.012 270 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 270 L C 2.496 179.157 176.870 -0.347 0.000 1.073 270 L CA 2.211 56.918 54.840 -0.221 0.000 0.748 270 L CB -1.526 40.441 42.059 -0.153 0.000 0.891 270 L HN 0.187 nan 8.230 nan 0.000 0.431 271 A N -0.501 122.082 122.820 -0.396 0.000 1.917 271 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 271 A C 2.308 179.813 177.584 -0.132 0.000 1.182 271 A CA 2.215 54.089 52.037 -0.272 0.000 0.633 271 A CB -1.024 17.853 19.000 -0.205 0.000 0.819 271 A HN 0.534 nan 8.150 nan 0.000 0.448 272 L N -0.208 120.893 121.223 -0.202 0.000 2.012 272 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 272 L C 2.977 179.733 176.870 -0.190 0.000 1.073 272 L CA 1.939 56.695 54.840 -0.140 0.000 0.748 272 L CB -0.909 41.015 42.059 -0.226 0.000 0.891 272 L HN 0.678 nan 8.230 nan 0.000 0.431 273 T N -3.669 110.680 114.554 -0.342 0.000 3.051 273 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 273 T C 1.498 176.097 174.700 -0.168 0.000 1.127 273 T CA 0.886 62.828 62.100 -0.264 0.000 1.107 273 T CB -0.124 68.567 68.868 -0.295 0.000 0.898 273 T HN 0.431 nan 8.240 nan 0.000 0.517 274 Q N 0.103 119.795 119.800 -0.181 0.000 2.282 274 Q HA 0.386 4.726 4.340 -0.000 0.000 0.206 274 Q C 0.012 175.944 176.000 -0.113 0.000 0.878 274 Q CA -0.330 55.373 55.803 -0.167 0.000 0.944 274 Q CB 0.242 28.831 28.738 -0.247 0.000 1.100 274 Q HN 0.522 nan 8.270 nan 0.000 0.509 275 L N 0.649 121.826 121.223 -0.077 0.000 2.499 275 L HA 0.018 4.358 4.340 -0.000 0.000 0.273 275 L C 1.225 178.064 176.870 -0.052 0.000 1.195 275 L CA 0.892 55.697 54.840 -0.057 0.000 0.882 275 L CB 0.194 42.240 42.059 -0.021 0.000 1.133 275 L HN 0.467 nan 8.230 nan 0.000 0.483 276 G N 1.534 110.299 108.800 -0.058 0.000 2.179 276 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 276 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 276 G C 0.158 175.040 174.900 -0.030 0.000 0.977 276 G CA -0.239 44.838 45.100 -0.038 0.000 0.641 276 G HN 0.524 nan 8.290 nan 0.000 0.533 277 Q N -0.124 119.646 119.800 -0.049 0.000 2.445 277 Q HA 0.569 4.909 4.340 -0.000 0.000 0.281 277 Q C -1.281 174.680 176.000 -0.065 0.000 1.101 277 Q CA -0.791 54.983 55.803 -0.048 0.000 0.833 277 Q CB 1.664 30.367 28.738 -0.059 0.000 1.416 277 Q HN 0.235 nan 8.270 nan 0.000 0.451 278 D N 0.842 121.209 120.400 -0.055 0.000 2.373 278 D HA 0.285 4.925 4.640 -0.000 0.000 0.227 278 D C -1.858 174.393 176.300 -0.082 0.000 1.091 278 D CA -2.088 51.876 54.000 -0.060 0.000 0.840 278 D CB 1.426 42.205 40.800 -0.035 0.000 1.060 278 D HN 0.010 nan 8.370 nan 0.000 0.502 279 P HA -0.112 nan 4.420 nan 0.000 0.216 279 P C 0.803 178.040 177.300 -0.106 0.000 1.150 279 P CA 0.873 63.863 63.100 -0.183 0.000 0.843 279 P CB 0.258 31.827 31.700 -0.219 0.000 0.787 280 N N -0.687 117.978 118.700 -0.058 0.000 2.512 280 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 280 N C 1.238 176.748 175.510 0.000 0.000 1.073 280 N CA 0.949 53.989 53.050 -0.016 0.000 0.911 280 N CB -0.192 38.286 38.487 -0.015 0.000 0.964 280 N HN 0.143 nan 8.380 nan 0.000 0.447 281 A N 0.044 122.859 122.820 -0.008 0.000 2.387 281 A HA 0.288 4.608 4.320 -0.000 0.000 0.234 281 A C 0.840 178.435 177.584 0.018 0.000 1.253 281 A CA -0.180 51.860 52.037 0.005 0.000 0.894 281 A CB 0.144 19.144 19.000 0.000 0.000 0.963 281 A HN 0.072 nan 8.150 nan 0.000 0.508 282 M N -0.174 119.447 119.600 0.035 0.000 2.528 282 M HA 0.335 4.815 4.480 -0.000 0.000 0.318 282 M C -0.512 175.869 176.300 0.136 0.000 1.195 282 M CA -0.107 55.241 55.300 0.079 0.000 1.000 282 M CB 1.705 34.357 32.600 0.087 0.000 1.615 282 M HN 0.017 nan 8.290 nan 0.000 0.469 283 T N 0.390 114.977 114.554 0.054 0.000 2.795 283 T HA 0.169 4.519 4.350 -0.000 0.000 0.282 283 T C -0.745 173.774 174.700 -0.302 0.000 0.980 283 T CA -0.539 61.523 62.100 -0.063 0.000 1.012 283 T CB 0.736 69.547 68.868 -0.095 0.000 0.936 283 T HN 0.461 nan 8.240 nan 0.000 0.457 284 D N 1.904 122.026 120.400 -0.463 0.000 2.352 284 D HA 0.156 4.795 4.640 -0.000 0.000 0.245 284 D C -0.113 175.829 176.300 -0.597 0.000 1.224 284 D CA -0.641 52.762 54.000 -0.995 0.000 0.879 284 D CB 0.169 40.459 40.800 -0.850 0.000 1.057 284 D HN 0.485 nan 8.370 nan 0.000 0.491 285 c N 2.984 121.202 118.600 -0.637 0.000 2.647 285 c HA 0.160 4.730 4.570 -0.000 0.000 0.296 285 c C 2.052 176.043 174.090 -0.166 0.000 1.403 285 c CA -0.388 55.735 56.329 -0.344 0.000 1.781 285 c CB -1.298 40.982 42.510 -0.384 0.000 2.464 285 c HN 0.593 nan 8.230 nan 0.000 0.559 286 S N 1.321 116.879 115.700 -0.236 0.000 2.419 286 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 286 S C 1.359 175.943 174.600 -0.027 0.000 1.019 286 S CA 1.328 59.479 58.200 -0.081 0.000 0.982 286 S CB -0.192 62.943 63.200 -0.108 0.000 0.789 286 S HN 0.660 nan 8.310 nan 0.000 0.490 287 D N 1.020 121.403 120.400 -0.029 0.000 2.351 287 D HA -0.016 4.623 4.640 -0.000 0.000 0.216 287 D C 1.633 177.974 176.300 0.069 0.000 0.968 287 D CA 0.416 54.436 54.000 0.034 0.000 0.899 287 D CB -0.086 40.750 40.800 0.060 0.000 0.907 287 D HN 0.271 nan 8.370 nan 0.000 0.514 288 V N 0.922 120.810 119.914 -0.043 0.000 2.788 288 V HA -0.072 4.048 4.120 -0.000 0.000 0.251 288 V C 1.162 177.232 176.094 -0.039 0.000 1.068 288 V CA 0.320 62.473 62.300 -0.245 0.000 1.090 288 V CB 0.158 31.743 31.823 -0.396 0.000 0.710 288 V HN 0.098 nan 8.190 nan 0.000 0.467 289 I N 2.052 122.615 120.570 -0.013 0.000 2.618 289 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 289 I C -2.012 174.089 176.117 -0.028 0.000 1.146 289 I CA -2.585 58.671 61.300 -0.074 0.000 1.425 289 I CB -0.214 37.725 38.000 -0.100 0.000 1.383 289 I HN 0.117 nan 8.210 nan 0.000 0.562 290 P HA 0.085 nan 4.420 nan 0.000 0.270 290 P C -0.529 176.752 177.300 -0.031 0.000 1.223 290 P CA -0.381 62.714 63.100 -0.007 0.000 0.785 290 P CB 0.412 32.095 31.700 -0.029 0.000 0.923 291 Q N 0.551 120.344 119.800 -0.011 0.000 2.313 291 Q HA 0.251 4.591 4.340 -0.000 0.000 0.266 291 Q C 0.049 176.026 176.000 -0.039 0.000 0.989 291 Q CA 0.528 56.319 55.803 -0.020 0.000 0.890 291 Q CB 0.064 28.800 28.738 -0.004 0.000 1.200 291 Q HN 0.325 nan 8.270 nan 0.000 0.396 292 S N 1.932 117.600 115.700 -0.053 0.000 2.585 292 S HA 0.217 4.686 4.470 -0.000 0.000 0.273 292 S C -0.007 174.574 174.600 -0.032 0.000 1.339 292 S CA -0.597 57.566 58.200 -0.061 0.000 1.028 292 S CB 0.406 63.556 63.200 -0.083 0.000 0.906 292 S HN 0.512 nan 8.310 nan 0.000 0.528 293 K N 2.040 122.426 120.400 -0.024 0.000 2.098 293 K HA 0.563 4.883 4.320 -0.000 0.000 0.258 293 K C -2.897 173.711 176.600 0.013 0.000 0.973 293 K CA -1.884 54.401 56.287 -0.004 0.000 0.898 293 K CB 0.592 33.091 32.500 -0.002 0.000 1.057 293 K HN 0.216 nan 8.250 nan 0.000 0.447 294 P HA 0.158 nan 4.420 nan 0.000 0.276 294 P C -0.397 176.936 177.300 0.056 0.000 1.261 294 P CA -0.436 62.688 63.100 0.039 0.000 0.800 294 P CB 0.528 32.246 31.700 0.031 0.000 1.066 295 I N 2.354 122.975 120.570 0.086 0.000 2.452 295 I HA 0.129 4.298 4.170 -0.000 0.000 0.287 295 I C -1.400 174.760 176.117 0.073 0.000 1.079 295 I CA -1.623 59.735 61.300 0.097 0.000 1.387 295 I CB 0.005 38.098 38.000 0.155 0.000 1.404 295 I HN 0.269 nan 8.210 nan 0.000 0.522 296 P HA 0.379 nan 4.420 nan 0.000 0.274 296 P C 0.199 177.521 177.300 0.038 0.000 1.246 296 P CA 0.176 63.299 63.100 0.039 0.000 0.795 296 P CB 0.776 32.493 31.700 0.028 0.000 1.006 297 G N 1.333 110.148 108.800 0.026 0.000 2.698 297 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.225 297 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.225 297 G C -0.216 174.699 174.900 0.024 0.000 1.345 297 G CA 0.052 45.163 45.100 0.018 0.000 0.871 297 G HN 0.874 nan 8.290 nan 0.000 0.540 298 N N -0.745 117.963 118.700 0.014 0.000 2.377 298 N HA 0.271 5.011 4.740 -0.000 0.000 0.259 298 N C 0.408 175.928 175.510 0.016 0.000 1.332 298 N CA -0.255 52.807 53.050 0.020 0.000 0.877 298 N CB -0.032 38.463 38.487 0.013 0.000 1.299 298 N HN 0.699 nan 8.380 nan 0.000 0.501 299 L N 0.525 121.752 121.223 0.006 0.000 2.466 299 L HA 0.437 4.777 4.340 -0.000 0.000 0.257 299 L C -1.555 175.357 176.870 0.071 0.000 1.189 299 L CA -1.584 53.248 54.840 -0.013 0.000 0.813 299 L CB -0.144 41.850 42.059 -0.107 0.000 1.118 299 L HN -0.035 nan 8.230 nan 0.000 0.471 300 P HA -0.042 nan 4.420 nan 0.000 0.270 300 P C 0.278 177.738 177.300 0.265 0.000 1.223 300 P CA -0.233 62.969 63.100 0.170 0.000 0.785 300 P CB 0.426 32.222 31.700 0.161 0.000 0.923 301 F N 0.816 120.826 119.950 0.100 0.000 2.102 301 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 301 F C 0.567 176.393 175.800 0.044 0.000 1.105 301 F CA 1.416 59.461 58.000 0.075 0.000 1.239 301 F CB 0.021 39.030 39.000 0.016 0.000 0.991 301 F HN 0.140 nan 8.300 nan 0.000 0.474 302 S N -0.276 115.332 115.700 -0.154 0.000 2.536 302 S HA 0.628 5.097 4.470 -0.000 0.000 0.298 302 S C -1.170 173.314 174.600 -0.192 0.000 1.083 302 S CA -0.347 57.590 58.200 -0.439 0.000 0.995 302 S CB 1.922 64.921 63.200 -0.334 0.000 1.058 302 S HN 0.231 nan 8.310 nan 0.000 0.488 303 F N -0.926 118.900 119.950 -0.207 0.000 2.713 303 F HA 0.720 5.247 4.527 -0.000 0.000 0.311 303 F C -1.720 173.966 175.800 -0.191 0.000 1.141 303 F CA -1.707 56.185 58.000 -0.181 0.000 0.939 303 F CB 0.365 39.323 39.000 -0.069 0.000 1.325 303 F HN 0.324 nan 8.300 nan 0.000 0.453 304 F N 1.946 122.059 119.950 0.272 0.000 2.396 304 F HA 0.601 5.128 4.527 -0.000 0.000 0.343 304 F C -2.094 173.894 175.800 0.313 0.000 1.104 304 F CA -2.509 55.607 58.000 0.193 0.000 1.161 304 F CB 0.499 39.574 39.000 0.124 0.000 1.146 304 F HN 0.153 nan 8.300 nan 0.000 0.522 305 P HA 0.069 nan 4.420 nan 0.000 0.269 305 P C -0.822 176.608 177.300 0.216 0.000 1.217 305 P CA -0.278 63.020 63.100 0.331 0.000 0.783 305 P CB 0.399 32.231 31.700 0.220 0.000 0.898 306 A N 1.983 124.881 122.820 0.131 0.000 2.531 306 A HA 0.401 4.721 4.320 -0.000 0.000 0.236 306 A C 1.530 179.147 177.584 0.056 0.000 1.062 306 A CA 0.832 52.916 52.037 0.077 0.000 0.760 306 A CB -1.451 17.572 19.000 0.038 0.000 0.995 306 A HN 0.887 nan 8.150 nan 0.000 0.501 307 G N 0.919 109.739 108.800 0.033 0.000 2.176 307 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.253 307 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.253 307 G C 0.142 175.024 174.900 -0.030 0.000 0.979 307 G CA 0.624 45.724 45.100 0.001 0.000 0.641 307 G HN 0.764 nan 8.290 nan 0.000 0.530 308 K N 0.805 121.184 120.400 -0.035 0.000 2.318 308 K HA 0.791 5.111 4.320 -0.000 0.000 0.249 308 K C 0.311 176.713 176.600 -0.330 0.000 0.942 308 K CA 0.223 56.417 56.287 -0.154 0.000 0.808 308 K CB 2.050 34.495 32.500 -0.092 0.000 1.189 308 K HN 0.576 nan 8.250 nan 0.000 0.428 309 T N -2.522 111.697 114.554 -0.558 0.000 2.716 309 T HA 0.310 4.660 4.350 -0.000 0.000 0.286 309 T C 1.091 175.187 174.700 -1.007 0.000 1.052 309 T CA -0.734 60.930 62.100 -0.727 0.000 1.024 309 T CB 0.623 69.324 68.868 -0.279 0.000 1.349 309 T HN 0.280 nan 8.240 nan 0.000 0.525 310 I N 1.189 121.389 120.570 -0.617 0.000 2.399 310 I HA -0.060 4.110 4.170 -0.000 0.000 0.254 310 I C 2.217 178.186 176.117 -0.247 0.000 1.146 310 I CA 1.613 62.740 61.300 -0.288 0.000 1.412 310 I CB -0.520 37.513 38.000 0.055 0.000 1.076 310 I HN 0.673 nan 8.210 nan 0.000 0.432 311 K N 0.010 120.279 120.400 -0.219 0.000 2.280 311 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 311 K C 1.100 177.591 176.600 -0.182 0.000 1.047 311 K CA 1.341 57.533 56.287 -0.159 0.000 0.942 311 K CB -0.254 32.171 32.500 -0.125 0.000 0.739 311 K HN 0.450 nan 8.250 nan 0.000 0.457 312 D N 0.643 120.886 120.400 -0.262 0.000 2.340 312 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 312 D C 0.095 176.259 176.300 -0.228 0.000 1.039 312 D CA 0.296 54.162 54.000 -0.223 0.000 0.866 312 D CB 0.388 41.043 40.800 -0.241 0.000 0.913 312 D HN -0.103 nan 8.370 nan 0.000 0.523 313 V N 1.702 121.448 119.914 -0.281 0.000 2.583 313 V HA 0.050 4.170 4.120 -0.000 0.000 0.287 313 V C 0.598 176.570 176.094 -0.203 0.000 1.051 313 V CA -0.336 61.775 62.300 -0.315 0.000 1.010 313 V CB 1.493 32.986 31.823 -0.550 0.000 0.988 313 V HN -0.061 nan 8.190 nan 0.000 0.478 314 E N 3.449 123.551 120.200 -0.164 0.000 1.963 314 E HA 0.201 4.551 4.350 -0.000 0.000 0.274 314 E C -0.284 176.264 176.600 -0.087 0.000 1.061 314 E CA -0.401 55.934 56.400 -0.108 0.000 0.847 314 E CB 0.867 30.509 29.700 -0.096 0.000 1.083 314 E HN 0.594 nan 8.360 nan 0.000 0.402 315 Q N 2.177 121.944 119.800 -0.055 0.000 2.271 315 Q HA 0.085 4.425 4.340 -0.000 0.000 0.273 315 Q C -0.057 175.946 176.000 0.004 0.000 1.051 315 Q CA 0.318 56.127 55.803 0.010 0.000 0.901 315 Q CB 1.009 29.764 28.738 0.029 0.000 1.174 315 Q HN 0.603 nan 8.270 nan 0.000 0.385 316 A N 3.536 126.368 122.820 0.021 0.000 2.312 316 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 316 A C 0.105 177.695 177.584 0.011 0.000 1.256 316 A CA 0.043 52.073 52.037 -0.011 0.000 0.966 316 A CB 0.101 19.064 19.000 -0.061 0.000 1.053 316 A HN 0.744 nan 8.150 nan 0.000 0.510 317 c N 1.373 120.001 118.600 0.046 0.000 2.349 317 c HA 0.633 5.203 4.570 -0.000 0.000 0.348 317 c C 1.795 175.901 174.090 0.027 0.000 1.223 317 c CA -0.033 56.318 56.329 0.037 0.000 1.746 317 c CB -0.332 42.207 42.510 0.050 0.000 2.360 317 c HN 0.586 nan 8.230 nan 0.000 0.533 318 A N 3.835 126.662 122.820 0.012 0.000 2.119 318 A HA -0.013 4.306 4.320 -0.000 0.000 0.217 318 A C 1.947 179.535 177.584 0.005 0.000 1.153 318 A CA 1.187 53.229 52.037 0.008 0.000 0.692 318 A CB -0.203 18.799 19.000 0.002 0.000 0.799 318 A HN 0.943 nan 8.150 nan 0.000 0.458 319 E N -0.749 119.451 120.200 0.000 0.000 2.250 319 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 319 E C -0.364 176.232 176.600 -0.008 0.000 0.986 319 E CA 0.785 57.180 56.400 -0.007 0.000 0.849 319 E CB 0.193 29.883 29.700 -0.017 0.000 0.797 319 E HN 0.398 nan 8.360 nan 0.000 0.482 320 T N 2.453 117.005 114.554 -0.003 0.000 2.971 320 T HA 0.249 4.598 4.350 -0.000 0.000 0.304 320 T C -2.789 171.923 174.700 0.019 0.000 1.038 320 T CA -1.456 60.639 62.100 -0.007 0.000 1.007 320 T CB 2.316 71.162 68.868 -0.037 0.000 1.055 320 T HN -0.106 nan 8.240 nan 0.000 0.451 321 P HA 0.246 nan 4.420 nan 0.000 0.271 321 P C -0.320 177.045 177.300 0.109 0.000 1.216 321 P CA -0.582 62.566 63.100 0.080 0.000 0.776 321 P CB 0.489 32.230 31.700 0.068 0.000 0.881 322 F N 4.704 124.674 119.950 0.034 0.000 2.607 322 F HA 0.133 4.660 4.527 -0.000 0.000 0.374 322 F C -1.662 174.166 175.800 0.048 0.000 1.104 322 F CA -1.227 56.802 58.000 0.048 0.000 1.296 322 F CB -0.347 38.705 39.000 0.088 0.000 1.085 322 F HN 0.262 nan 8.300 nan 0.000 0.584 323 P HA 0.025 nan 4.420 nan 0.000 0.268 323 P C -0.807 176.563 177.300 0.117 0.000 1.205 323 P CA -0.041 62.996 63.100 -0.104 0.000 0.771 323 P CB 0.403 31.939 31.700 -0.273 0.000 0.858 324 T N 4.006 118.630 114.554 0.116 0.000 2.855 324 T HA 0.249 4.599 4.350 -0.000 0.000 0.290 324 T C 0.441 175.213 174.700 0.119 0.000 0.941 324 T CA -0.035 62.177 62.100 0.186 0.000 1.030 324 T CB -0.758 68.192 68.868 0.137 0.000 0.935 324 T HN 0.153 nan 8.240 nan 0.000 0.564 325 L N 2.710 123.980 121.223 0.078 0.000 2.416 325 L HA 0.492 4.832 4.340 -0.000 0.000 0.262 325 L C 1.446 178.382 176.870 0.110 0.000 1.093 325 L CA -1.158 53.639 54.840 -0.072 0.000 0.801 325 L CB 0.680 42.413 42.059 -0.544 0.000 1.191 325 L HN 0.498 nan 8.230 nan 0.000 0.459 326 T N -2.286 112.330 114.554 0.103 0.000 2.868 326 T HA 0.243 4.593 4.350 -0.000 0.000 0.292 326 T C 0.039 174.898 174.700 0.265 0.000 1.028 326 T CA -0.607 61.594 62.100 0.168 0.000 1.059 326 T CB 0.915 69.850 68.868 0.113 0.000 0.991 326 T HN 0.521 nan 8.240 nan 0.000 0.531 327 T N 2.606 117.310 114.554 0.251 0.000 2.794 327 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 327 T C 0.330 175.110 174.700 0.133 0.000 0.987 327 T CA -0.695 61.563 62.100 0.262 0.000 0.993 327 T CB 0.575 69.570 68.868 0.211 0.000 0.939 327 T HN 0.496 nan 8.240 nan 0.000 0.449 328 L N 5.502 126.784 121.223 0.099 0.000 2.461 328 L HA 0.268 4.608 4.340 -0.000 0.000 0.272 328 L C -1.488 175.388 176.870 0.009 0.000 1.197 328 L CA -1.628 53.201 54.840 -0.018 0.000 0.836 328 L CB 0.021 42.019 42.059 -0.102 0.000 1.105 328 L HN 0.387 nan 8.230 nan 0.000 0.477 329 P HA 0.290 nan 4.420 nan 0.000 0.274 329 P C 0.103 177.402 177.300 -0.003 0.000 1.256 329 P CA 0.210 63.309 63.100 -0.002 0.000 0.795 329 P CB 1.116 32.810 31.700 -0.010 0.000 1.038 330 G N 0.675 109.476 108.800 0.001 0.000 2.698 330 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.225 330 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.225 330 G C -2.720 172.182 174.900 0.004 0.000 1.345 330 G CA -0.552 44.548 45.100 0.000 0.000 0.871 330 G HN 0.686 nan 8.290 nan 0.000 0.540 331 P HA 0.323 nan 4.420 nan 0.000 0.274 331 P C 0.013 177.318 177.300 0.008 0.000 1.231 331 P CA -0.267 62.835 63.100 0.003 0.000 0.790 331 P CB 0.707 32.408 31.700 0.001 0.000 0.951 332 E N 0.271 120.476 120.200 0.008 0.000 2.465 332 E HA 0.075 4.425 4.350 -0.000 0.000 0.260 332 E C -0.555 176.054 176.600 0.014 0.000 0.980 332 E CA 0.402 56.810 56.400 0.014 0.000 0.927 332 E CB 0.337 30.042 29.700 0.008 0.000 0.934 332 E HN 0.326 nan 8.360 nan 0.000 0.459 333 T N 2.335 116.901 114.554 0.020 0.000 2.887 333 T HA 0.310 4.659 4.350 -0.000 0.000 0.288 333 T C -0.611 174.102 174.700 0.021 0.000 1.021 333 T CA -0.581 61.529 62.100 0.017 0.000 1.000 333 T CB 1.143 70.019 68.868 0.014 0.000 1.034 333 T HN 0.514 nan 8.240 nan 0.000 0.467 334 S N 2.535 118.245 115.700 0.016 0.000 2.584 334 S HA 0.503 4.973 4.470 -0.000 0.000 0.273 334 S C 0.027 174.638 174.600 0.019 0.000 1.311 334 S CA -0.750 57.460 58.200 0.017 0.000 1.034 334 S CB 0.699 63.907 63.200 0.012 0.000 0.939 334 S HN 0.567 nan 8.310 nan 0.000 0.513 335 V N 3.923 123.849 119.914 0.020 0.000 2.508 335 V HA 0.167 4.287 4.120 -0.000 0.000 0.281 335 V C 0.543 176.644 176.094 0.011 0.000 1.041 335 V CA -0.439 61.874 62.300 0.020 0.000 1.016 335 V CB 0.568 32.404 31.823 0.022 0.000 0.984 335 V HN 0.823 nan 8.190 nan 0.000 0.478 336 Q N 4.507 124.314 119.800 0.012 0.000 2.327 336 Q HA 0.264 4.604 4.340 -0.000 0.000 0.254 336 Q C 0.370 176.372 176.000 0.003 0.000 0.952 336 Q CA -0.210 55.597 55.803 0.007 0.000 0.884 336 Q CB 1.046 29.789 28.738 0.008 0.000 1.224 336 Q HN 0.793 nan 8.270 nan 0.000 0.422 337 R N 1.221 121.720 120.500 -0.002 0.000 2.637 337 R HA 0.477 4.817 4.340 -0.000 0.000 0.269 337 R C -0.132 176.168 176.300 0.000 0.000 1.089 337 R CA -0.364 55.732 56.100 -0.008 0.000 1.177 337 R CB 0.344 30.637 30.300 -0.012 0.000 1.091 337 R HN 0.469 nan 8.270 nan 0.000 0.540 338 I N 1.904 122.476 120.570 0.004 0.000 2.428 338 I HA 0.257 4.427 4.170 -0.000 0.000 0.279 338 I C -2.226 173.896 176.117 0.009 0.000 1.040 338 I CA -2.669 58.642 61.300 0.018 0.000 1.171 338 I CB 1.606 39.644 38.000 0.064 0.000 1.312 338 I HN 0.330 nan 8.210 nan 0.000 0.470 339 P HA 0.154 nan 4.420 nan 0.000 0.267 339 P C -2.329 174.973 177.300 0.003 0.000 1.205 339 P CA -0.755 62.344 63.100 -0.002 0.000 0.765 339 P CB -0.088 31.608 31.700 -0.007 0.000 0.828 340 P HA 0.414 nan 4.420 nan 0.000 0.280 340 P C -2.637 174.680 177.300 0.027 0.000 1.272 340 P CA -2.094 61.021 63.100 0.025 0.000 0.819 340 P CB -0.566 31.152 31.700 0.029 0.000 1.122 341 P HA 0.311 nan 4.420 nan 0.000 0.272 341 P C -2.432 174.893 177.300 0.041 0.000 1.240 341 P CA -1.442 61.689 63.100 0.051 0.000 0.791 341 P CB -1.457 30.291 31.700 0.080 0.000 0.978 342 P HA 0.071 nan 4.420 nan 0.000 0.263 342 P C 0.962 178.280 177.300 0.030 0.000 1.175 342 P CA 1.495 64.612 63.100 0.029 0.000 0.761 342 P CB -0.084 31.632 31.700 0.027 0.000 0.794 343 G N 0.987 109.802 108.800 0.026 0.000 2.175 343 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.244 343 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.244 343 G C 0.529 175.445 174.900 0.026 0.000 0.982 343 G CA 0.048 45.163 45.100 0.025 0.000 0.641 343 G HN 0.842 nan 8.290 nan 0.000 0.527 344 A N 0.000 122.836 122.820 0.027 0.000 2.254 344 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 344 A CA 0.000 52.052 52.037 0.025 0.000 0.836 344 A CB 0.000 19.017 19.000 0.029 0.000 0.831 344 A HN 0.000 nan 8.150 nan 0.000 0.486