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 3h4p_1_F DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.113 176.117 -0.006 0.000 1.063 13 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 13 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 14 T N 0.458 115.012 114.554 0.001 0.000 2.995 14 T HA 0.661 5.011 4.350 -0.000 0.000 0.170 14 T C 0.156 174.876 174.700 0.034 0.000 0.844 14 T CA 0.661 62.775 62.100 0.025 0.000 1.137 14 T CB 1.230 70.118 68.868 0.034 0.000 2.193 14 T HN 0.163 nan 8.240 nan 0.000 0.384 15 V N -0.877 119.066 119.914 0.049 0.000 3.278 15 V HA 0.804 4.924 4.120 -0.000 0.000 0.288 15 V C -1.880 174.281 176.094 0.111 0.000 1.514 15 V CA -1.328 60.988 62.300 0.025 0.000 1.051 15 V CB 2.075 33.951 31.823 0.089 0.000 1.163 15 V HN 0.581 nan 8.190 nan 0.000 0.458 16 F N 0.629 120.494 119.950 -0.141 0.000 2.686 16 F HA 0.793 5.320 4.527 -0.000 0.000 0.311 16 F C 0.158 175.883 175.800 -0.125 0.000 1.128 16 F CA 0.304 58.254 58.000 -0.082 0.000 0.946 16 F CB 2.266 41.225 39.000 -0.067 0.000 1.336 16 F HN 1.055 nan 8.300 nan 0.000 0.457 17 S N 2.277 117.711 115.700 -0.443 0.000 2.672 17 S HA 0.558 5.028 4.470 -0.000 0.000 0.276 17 S C -2.387 172.263 174.600 0.084 0.000 1.207 17 S CA -1.065 57.072 58.200 -0.104 0.000 1.002 17 S CB 1.533 64.644 63.200 -0.148 0.000 0.998 17 S HN 0.415 nan 8.310 nan 0.000 0.542 18 P HA 0.245 nan 4.420 nan 0.000 0.255 18 P C -0.863 176.492 177.300 0.092 0.000 1.301 18 P CA 0.279 63.444 63.100 0.107 0.000 0.817 18 P CB -0.401 31.362 31.700 0.105 0.000 1.259 19 E N -2.154 118.094 120.200 0.081 0.000 2.415 19 E HA 0.365 4.715 4.350 -0.000 0.000 0.287 19 E C 0.619 177.239 176.600 0.034 0.000 1.068 19 E CA 0.009 56.447 56.400 0.063 0.000 0.732 19 E CB -0.764 28.962 29.700 0.043 0.000 1.168 19 E HN 0.058 nan 8.360 nan 0.000 0.418 20 G N 0.993 109.823 108.800 0.051 0.000 2.956 20 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.210 20 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.210 20 G C 0.737 175.555 174.900 -0.137 0.000 1.316 20 G CA 0.007 45.115 45.100 0.014 0.000 0.819 20 G HN 0.466 nan 8.290 nan 0.000 0.544 21 R N -0.114 120.290 120.500 -0.159 0.000 3.271 21 R HA 0.681 5.021 4.340 -0.000 0.000 0.245 21 R C 0.118 176.182 176.300 -0.394 0.000 1.112 21 R CA 0.491 56.467 56.100 -0.206 0.000 1.102 21 R CB 0.045 30.261 30.300 -0.140 0.000 0.928 21 R HN 0.442 nan 8.270 nan 0.000 0.497 22 L N 0.888 121.942 121.223 -0.282 0.000 2.611 22 L HA 0.165 4.505 4.340 -0.000 0.000 0.263 22 L C -0.353 176.491 176.870 -0.044 0.000 0.969 22 L CA -0.703 53.963 54.840 -0.289 0.000 0.894 22 L CB 0.925 42.815 42.059 -0.282 0.000 1.229 22 L HN 0.564 nan 8.230 nan 0.000 0.416 23 Y N 1.802 122.023 120.300 -0.131 0.000 1.696 23 Y HA -0.371 4.179 4.550 -0.000 0.000 0.139 23 Y C 2.240 178.209 175.900 0.114 0.000 0.768 23 Y CA 1.981 60.105 58.100 0.040 0.000 0.666 23 Y CB -0.310 38.246 38.460 0.159 0.000 0.724 23 Y HN 0.596 nan 8.280 nan 0.000 0.693 24 Q N -0.192 119.868 119.800 0.432 0.000 2.165 24 Q HA -0.257 4.083 4.340 -0.000 0.000 0.215 24 Q C 2.395 178.512 176.000 0.195 0.000 1.010 24 Q CA 2.489 58.491 55.803 0.330 0.000 0.896 24 Q CB -1.605 27.258 28.738 0.207 0.000 0.956 24 Q HN 0.666 nan 8.270 nan 0.000 0.413 25 V N -0.999 118.976 119.914 0.100 0.000 2.282 25 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 25 V C 1.813 177.915 176.094 0.013 0.000 1.057 25 V CA 2.521 64.848 62.300 0.045 0.000 1.032 25 V CB -0.534 31.296 31.823 0.011 0.000 0.645 25 V HN 0.304 nan 8.190 nan 0.000 0.447 26 E N -1.163 118.994 120.200 -0.072 0.000 2.170 26 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 26 E C 2.031 178.551 176.600 -0.133 0.000 0.981 26 E CA 1.139 57.452 56.400 -0.144 0.000 0.830 26 E CB -0.198 29.344 29.700 -0.263 0.000 0.775 26 E HN 0.805 nan 8.360 nan 0.000 0.470 27 Y N 0.369 120.654 120.300 -0.025 0.000 2.274 27 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 27 Y C 2.222 178.123 175.900 0.002 0.000 1.145 27 Y CA 1.118 59.204 58.100 -0.024 0.000 1.203 27 Y CB -0.410 38.031 38.460 -0.032 0.000 0.984 27 Y HN 0.075 nan 8.280 nan 0.000 0.533 28 A N -0.073 122.839 122.820 0.153 0.000 1.975 28 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 28 A C 2.261 179.892 177.584 0.078 0.000 1.170 28 A CA 0.593 52.699 52.037 0.114 0.000 0.656 28 A CB -0.350 18.716 19.000 0.110 0.000 0.821 28 A HN 0.316 nan 8.150 nan 0.000 0.449 29 R N 0.058 120.588 120.500 0.049 0.000 2.132 29 R HA -0.195 4.145 4.340 -0.000 0.000 0.233 29 R C 1.987 178.307 176.300 0.033 0.000 1.125 29 R CA 1.694 57.812 56.100 0.030 0.000 0.914 29 R CB -0.679 29.620 30.300 -0.002 0.000 0.845 29 R HN 0.533 nan 8.270 nan 0.000 0.431 30 E N 0.376 120.592 120.200 0.028 0.000 2.149 30 E HA -0.316 4.034 4.350 -0.000 0.000 0.215 30 E C 1.993 178.616 176.600 0.038 0.000 1.055 30 E CA 1.862 58.281 56.400 0.031 0.000 0.870 30 E CB -0.437 29.293 29.700 0.050 0.000 0.764 30 E HN 0.470 nan 8.360 nan 0.000 0.463 31 A N 0.770 123.622 122.820 0.054 0.000 2.042 31 A HA -0.202 4.117 4.320 -0.000 0.000 0.222 31 A C 2.560 180.169 177.584 0.041 0.000 1.167 31 A CA 1.871 53.939 52.037 0.051 0.000 0.649 31 A CB -0.579 18.460 19.000 0.065 0.000 0.809 31 A HN 0.166 nan 8.150 nan 0.000 0.457 32 V N -0.673 119.264 119.914 0.039 0.000 2.256 32 V HA -0.133 3.987 4.120 -0.000 0.000 0.240 32 V C 2.474 178.578 176.094 0.017 0.000 1.036 32 V CA 1.757 64.076 62.300 0.030 0.000 1.008 32 V CB -0.620 31.223 31.823 0.033 0.000 0.648 32 V HN 0.621 nan 8.190 nan 0.000 0.453 33 R N -0.365 120.142 120.500 0.012 0.000 2.316 33 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 33 R C 2.294 178.596 176.300 0.004 0.000 1.137 33 R CA 1.520 57.622 56.100 0.003 0.000 1.012 33 R CB -0.134 30.166 30.300 0.001 0.000 0.859 33 R HN 0.378 nan 8.270 nan 0.000 0.474 34 R N -0.550 119.956 120.500 0.011 0.000 2.112 34 R HA 0.040 4.380 4.340 -0.000 0.000 0.216 34 R C 1.216 177.521 176.300 0.009 0.000 1.080 34 R CA 0.772 56.879 56.100 0.011 0.000 0.996 34 R CB -0.183 30.128 30.300 0.018 0.000 0.902 34 R HN 0.220 nan 8.270 nan 0.000 0.449 35 G N -0.254 108.553 108.800 0.011 0.000 2.443 35 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.286 35 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.286 35 G C -0.283 174.617 174.900 -0.000 0.000 1.393 35 G CA 0.218 45.324 45.100 0.009 0.000 1.080 35 G HN 0.388 nan 8.290 nan 0.000 0.566 36 T N -2.808 111.744 114.554 -0.004 0.000 2.913 36 T HA 0.428 4.778 4.350 -0.000 0.000 0.297 36 T C 0.643 175.331 174.700 -0.020 0.000 1.029 36 T CA 0.328 62.420 62.100 -0.013 0.000 1.104 36 T CB 1.126 69.984 68.868 -0.018 0.000 0.964 36 T HN 0.707 nan 8.240 nan 0.000 0.532 37 T N 0.980 115.519 114.554 -0.025 0.000 2.828 37 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 37 T C -0.245 174.429 174.700 -0.043 0.000 1.019 37 T CA -0.023 62.057 62.100 -0.033 0.000 1.031 37 T CB -0.019 68.829 68.868 -0.033 0.000 1.001 37 T HN 1.389 nan 8.240 nan 0.000 0.531 38 A N 2.746 125.535 122.820 -0.053 0.000 2.594 38 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 38 A C -1.350 176.189 177.584 -0.075 0.000 1.061 38 A CA -0.764 51.237 52.037 -0.061 0.000 0.689 38 A CB 1.097 20.060 19.000 -0.062 0.000 1.280 38 A HN 0.826 nan 8.150 nan 0.000 0.406 39 I N 1.152 121.677 120.570 -0.075 0.000 2.582 39 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 39 I C 0.480 176.547 176.117 -0.084 0.000 1.066 39 I CA -0.663 60.584 61.300 -0.089 0.000 1.053 39 I CB 2.593 40.547 38.000 -0.076 0.000 1.241 39 I HN 0.857 nan 8.210 nan 0.000 0.421 40 G N 5.927 114.665 108.800 -0.103 0.000 2.519 40 G HA2 0.882 4.842 3.960 -0.000 0.000 0.307 40 G HA3 0.882 4.842 3.960 -0.000 0.000 0.307 40 G C -1.267 173.571 174.900 -0.103 0.000 1.266 40 G CA -0.494 44.555 45.100 -0.086 0.000 0.970 40 G HN 0.473 nan 8.290 nan 0.000 0.481 41 I N 0.644 121.169 120.570 -0.074 0.000 2.644 41 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 41 I C 0.559 176.657 176.117 -0.032 0.000 1.180 41 I CA -0.917 60.338 61.300 -0.075 0.000 1.040 41 I CB 2.093 40.077 38.000 -0.027 0.000 1.255 41 I HN 0.698 nan 8.210 nan 0.000 0.422 42 A N 3.982 126.778 122.820 -0.039 0.000 2.599 42 A HA 0.876 5.196 4.320 -0.000 0.000 0.257 42 A C 0.467 178.115 177.584 0.106 0.000 1.641 42 A CA 0.619 52.662 52.037 0.010 0.000 0.842 42 A CB 0.187 19.176 19.000 -0.018 0.000 1.599 42 A HN 1.295 nan 8.150 nan 0.000 0.585 43 C N -4.251 115.115 119.300 0.110 0.000 3.042 43 C HA 0.358 4.818 4.460 -0.000 0.000 0.239 43 C C 0.476 175.497 174.990 0.051 0.000 2.064 43 C CA 0.133 59.216 59.018 0.109 0.000 0.994 43 C CB 0.045 27.832 27.740 0.079 0.000 2.149 43 C HN 0.995 nan 8.230 nan 0.000 0.361 44 K N 0.097 120.514 120.400 0.028 0.000 2.618 44 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 44 K C -0.102 176.505 176.600 0.011 0.000 1.445 44 K CA 0.694 56.990 56.287 0.015 0.000 1.034 44 K CB 0.255 32.758 32.500 0.005 0.000 1.209 44 K HN 0.643 nan 8.250 nan 0.000 0.627 45 D N 0.024 120.431 120.400 0.011 0.000 2.407 45 D HA 0.233 4.873 4.640 -0.000 0.000 0.208 45 D C 0.849 177.156 176.300 0.011 0.000 1.083 45 D CA 0.851 54.855 54.000 0.008 0.000 0.844 45 D CB 1.470 42.272 40.800 0.003 0.000 0.967 45 D HN 0.396 nan 8.370 nan 0.000 0.506 46 G N -0.474 108.335 108.800 0.015 0.000 2.286 46 G HA2 0.272 4.232 3.960 -0.000 0.000 0.118 46 G HA3 0.272 4.232 3.960 -0.000 0.000 0.118 46 G C -1.537 173.370 174.900 0.013 0.000 1.267 46 G CA -0.094 45.015 45.100 0.016 0.000 1.171 46 G HN 0.661 nan 8.290 nan 0.000 0.465 47 V N -1.414 118.505 119.914 0.007 0.000 3.002 47 V HA 0.602 4.722 4.120 -0.000 0.000 0.259 47 V C -1.670 174.420 176.094 -0.006 0.000 1.748 47 V CA 0.053 62.354 62.300 0.002 0.000 0.954 47 V CB 1.315 33.133 31.823 -0.008 0.000 1.323 47 V HN 1.745 nan 8.190 nan 0.000 0.458 48 V N 5.526 125.432 119.914 -0.013 0.000 3.049 48 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 48 V C -1.040 175.036 176.094 -0.030 0.000 1.148 48 V CA -0.687 61.598 62.300 -0.026 0.000 0.990 48 V CB 1.899 33.700 31.823 -0.037 0.000 1.039 48 V HN 0.898 nan 8.190 nan 0.000 0.430 49 L N 2.461 123.665 121.223 -0.033 0.000 2.333 49 L HA 1.014 5.354 4.340 -0.000 0.000 0.269 49 L C -0.052 176.790 176.870 -0.046 0.000 1.010 49 L CA -0.125 54.694 54.840 -0.035 0.000 0.818 49 L CB 1.902 43.952 42.059 -0.017 0.000 1.306 49 L HN 0.968 nan 8.230 nan 0.000 0.430 50 A N 2.070 124.859 122.820 -0.051 0.000 2.594 50 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 50 A C -1.854 175.697 177.584 -0.057 0.000 1.061 50 A CA -0.525 51.481 52.037 -0.053 0.000 0.689 50 A CB 1.355 20.327 19.000 -0.047 0.000 1.280 50 A HN 0.384 nan 8.150 nan 0.000 0.406 51 V N 0.409 120.288 119.914 -0.058 0.000 3.078 51 V HA 0.650 4.770 4.120 -0.000 0.000 0.311 51 V C -1.013 175.053 176.094 -0.048 0.000 1.138 51 V CA -0.572 61.693 62.300 -0.059 0.000 1.007 51 V CB 2.294 34.071 31.823 -0.076 0.000 1.045 51 V HN 0.960 nan 8.190 nan 0.000 0.432 52 D N 1.609 121.984 120.400 -0.042 0.000 2.485 52 D HA 0.344 4.984 4.640 -0.000 0.000 0.256 52 D C 0.335 176.618 176.300 -0.028 0.000 1.141 52 D CA -0.506 53.474 54.000 -0.033 0.000 0.942 52 D CB 0.304 41.087 40.800 -0.028 0.000 1.003 52 D HN 0.438 nan 8.370 nan 0.000 0.507 53 R N 1.314 121.796 120.500 -0.029 0.000 2.678 53 R HA 0.121 4.461 4.340 -0.000 0.000 0.264 53 R C 0.592 176.882 176.300 -0.016 0.000 0.995 53 R CA 0.416 56.503 56.100 -0.022 0.000 1.098 53 R CB 0.536 30.824 30.300 -0.020 0.000 0.949 53 R HN 0.280 nan 8.270 nan 0.000 0.422 54 R N 2.414 122.908 120.500 -0.011 0.000 2.989 54 R HA 0.217 4.557 4.340 -0.000 0.000 0.340 54 R C -0.506 175.791 176.300 -0.005 0.000 1.205 54 R CA -0.240 55.855 56.100 -0.008 0.000 1.235 54 R CB 0.233 30.529 30.300 -0.007 0.000 1.394 54 R HN 0.541 nan 8.270 nan 0.000 0.598 55 I N 1.901 122.468 120.570 -0.005 0.000 2.849 55 I HA -0.119 4.051 4.170 -0.000 0.000 0.288 55 I C 1.790 177.906 176.117 -0.002 0.000 1.156 55 I CA 0.168 61.467 61.300 -0.002 0.000 1.394 55 I CB 0.199 38.198 38.000 -0.002 0.000 1.462 55 I HN 0.410 nan 8.210 nan 0.000 0.587 56 T N 1.446 116.000 114.554 -0.001 0.000 2.613 56 T HA -0.107 4.243 4.350 -0.000 0.000 0.248 56 T C 1.168 175.867 174.700 -0.000 0.000 1.107 56 T CA 0.522 62.621 62.100 -0.001 0.000 1.238 56 T CB -0.277 68.591 68.868 0.000 0.000 0.899 56 T HN 0.514 nan 8.240 nan 0.000 0.400 57 S N 2.174 117.875 115.700 0.001 0.000 2.558 57 S HA 0.080 4.550 4.470 -0.000 0.000 0.293 57 S C 0.450 175.050 174.600 0.001 0.000 1.292 57 S CA -0.602 57.599 58.200 0.001 0.000 1.063 57 S CB 0.246 63.447 63.200 0.002 0.000 0.831 57 S HN 0.623 nan 8.310 nan 0.000 0.499 58 K N 4.150 124.551 120.400 0.001 0.000 2.596 58 K HA 0.312 4.632 4.320 -0.000 0.000 0.211 58 K C 0.154 176.755 176.600 0.002 0.000 1.046 58 K CA 0.211 56.499 56.287 0.001 0.000 1.202 58 K CB -0.071 32.429 32.500 0.000 0.000 0.925 58 K HN 0.400 nan 8.250 nan 0.000 0.486 59 L N 0.371 121.595 121.223 0.003 0.000 2.607 59 L HA 0.158 4.498 4.340 -0.000 0.000 0.228 59 L C -0.408 176.465 176.870 0.005 0.000 1.123 59 L CA 0.014 54.856 54.840 0.003 0.000 0.890 59 L CB 0.458 42.519 42.059 0.003 0.000 1.103 59 L HN 0.034 nan 8.230 nan 0.000 0.468 60 V N -1.163 118.754 119.914 0.005 0.000 2.409 60 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 60 V C 0.449 176.548 176.094 0.007 0.000 1.020 60 V CA -1.451 60.853 62.300 0.007 0.000 0.848 60 V CB 1.377 33.204 31.823 0.007 0.000 0.990 60 V HN 0.061 nan 8.190 nan 0.000 0.430 61 K N 3.466 123.871 120.400 0.008 0.000 2.367 61 K HA 0.131 4.450 4.320 -0.000 0.000 0.275 61 K C 0.988 177.595 176.600 0.011 0.000 1.125 61 K CA 0.047 56.340 56.287 0.009 0.000 1.133 61 K CB 0.192 32.699 32.500 0.011 0.000 0.875 61 K HN 0.696 nan 8.250 nan 0.000 0.467 62 I N 3.922 124.497 120.570 0.008 0.000 3.102 62 I HA -0.266 3.904 4.170 -0.000 0.000 0.278 62 I C 1.749 177.873 176.117 0.011 0.000 1.316 62 I CA 0.517 61.822 61.300 0.007 0.000 1.425 62 I CB -0.286 37.716 38.000 0.002 0.000 1.073 62 I HN 0.466 nan 8.210 nan 0.000 0.503 63 R N 0.452 120.962 120.500 0.016 0.000 2.161 63 R HA 0.006 4.346 4.340 -0.000 0.000 0.213 63 R C 2.395 178.715 176.300 0.032 0.000 1.055 63 R CA 1.392 57.505 56.100 0.022 0.000 0.996 63 R CB -0.970 29.343 30.300 0.023 0.000 0.901 63 R HN 0.477 nan 8.270 nan 0.000 0.456 64 S N 0.545 116.263 115.700 0.030 0.000 2.478 64 S HA 0.071 4.541 4.470 -0.000 0.000 0.222 64 S C 1.317 175.946 174.600 0.047 0.000 1.008 64 S CA -0.270 57.954 58.200 0.040 0.000 0.928 64 S CB -0.318 62.900 63.200 0.030 0.000 0.781 64 S HN 0.308 nan 8.310 nan 0.000 0.518 65 I N 2.824 123.413 120.570 0.032 0.000 2.856 65 I HA 0.073 4.243 4.170 -0.000 0.000 0.312 65 I C -0.370 175.763 176.117 0.027 0.000 1.186 65 I CA 0.105 61.422 61.300 0.028 0.000 2.036 65 I CB -0.410 37.596 38.000 0.011 0.000 1.589 65 I HN 0.249 nan 8.210 nan 0.000 0.968 66 E N 5.721 125.965 120.200 0.073 0.000 2.290 66 E HA 0.057 4.407 4.350 -0.000 0.000 0.277 66 E C 0.213 176.781 176.600 -0.054 0.000 1.035 66 E CA -0.138 56.316 56.400 0.089 0.000 0.873 66 E CB 1.242 31.154 29.700 0.353 0.000 1.029 66 E HN 0.417 nan 8.360 nan 0.000 0.419 67 K N 2.263 122.484 120.400 -0.299 0.000 2.529 67 K HA 0.184 4.503 4.320 -0.000 0.000 0.215 67 K C -0.504 175.749 176.600 -0.578 0.000 1.286 67 K CA 0.094 56.169 56.287 -0.352 0.000 0.997 67 K CB 0.812 33.213 32.500 -0.164 0.000 1.063 67 K HN 0.440 nan 8.250 nan 0.000 0.590 68 I N -0.745 119.389 120.570 -0.726 0.000 2.582 68 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 68 I C -1.131 174.565 176.117 -0.702 0.000 1.066 68 I CA -0.821 60.114 61.300 -0.608 0.000 1.053 68 I CB 1.208 39.093 38.000 -0.192 0.000 1.241 68 I HN -0.252 nan 8.210 nan 0.000 0.421 69 F N 2.666 122.621 119.950 0.008 0.000 2.576 69 F HA 0.556 5.083 4.527 -0.000 0.000 0.313 69 F C 0.360 176.094 175.800 -0.110 0.000 1.078 69 F CA -0.739 57.235 58.000 -0.044 0.000 0.921 69 F CB 1.835 40.805 39.000 -0.051 0.000 1.232 69 F HN 0.575 nan 8.300 nan 0.000 0.459 70 Q N 1.862 121.654 119.800 -0.013 0.000 2.222 70 Q HA 0.471 4.811 4.340 -0.000 0.000 0.252 70 Q C -0.211 175.717 176.000 -0.120 0.000 0.926 70 Q CA -0.356 55.292 55.803 -0.257 0.000 0.899 70 Q CB 1.213 29.599 28.738 -0.588 0.000 1.250 70 Q HN 0.650 nan 8.270 nan 0.000 0.441 71 I N 1.125 121.622 120.570 -0.122 0.000 4.187 71 I HA 0.293 4.463 4.170 -0.000 0.000 0.326 71 I C 0.088 176.176 176.117 -0.049 0.000 1.302 71 I CA 0.533 61.791 61.300 -0.070 0.000 1.196 71 I CB 0.169 38.135 38.000 -0.057 0.000 1.095 71 I HN 0.618 nan 8.210 nan 0.000 0.411 72 D N -0.283 120.084 120.400 -0.056 0.000 2.865 72 D HA 0.108 4.748 4.640 -0.000 0.000 0.343 72 D C -0.430 175.915 176.300 0.075 0.000 1.372 72 D CA -0.272 53.767 54.000 0.066 0.000 0.862 72 D CB 0.970 41.907 40.800 0.228 0.000 1.425 72 D HN -0.254 nan 8.370 nan 0.000 0.501 73 D N -1.254 119.267 120.400 0.201 0.000 2.312 73 D HA -0.072 4.568 4.640 -0.000 0.000 0.211 73 D C 1.034 177.469 176.300 0.225 0.000 0.964 73 D CA 1.115 55.205 54.000 0.150 0.000 0.877 73 D CB 0.135 41.001 40.800 0.109 0.000 0.924 73 D HN 0.342 nan 8.370 nan 0.000 0.515 74 H N -2.027 117.061 119.070 0.030 0.000 3.078 74 H HA 0.390 4.946 4.556 -0.000 0.000 0.263 74 H C -0.522 174.842 175.328 0.060 0.000 1.177 74 H CA -0.157 55.926 56.048 0.058 0.000 1.128 74 H CB -0.315 29.476 29.762 0.049 0.000 1.623 74 H HN -0.129 nan 8.280 nan 0.000 0.592 75 V N 0.805 120.503 119.914 -0.360 0.000 2.932 75 V HA 0.781 4.901 4.120 -0.000 0.000 0.307 75 V C -0.637 175.363 176.094 -0.156 0.000 1.147 75 V CA -0.267 61.839 62.300 -0.324 0.000 0.951 75 V CB 1.664 33.163 31.823 -0.539 0.000 1.031 75 V HN 0.765 nan 8.190 nan 0.000 0.426 76 A N 2.764 125.549 122.820 -0.057 0.000 2.599 76 A HA 1.071 5.391 4.320 -0.000 0.000 0.290 76 A C -1.039 176.567 177.584 0.036 0.000 1.101 76 A CA -0.086 51.936 52.037 -0.024 0.000 0.674 76 A CB 1.963 20.939 19.000 -0.041 0.000 1.277 76 A HN 2.026 nan 8.150 nan 0.000 0.419 77 A N -0.568 122.283 122.820 0.052 0.000 2.556 77 A HA 0.973 5.293 4.320 -0.000 0.000 0.294 77 A C -0.421 177.168 177.584 0.008 0.000 1.091 77 A CA -0.004 52.065 52.037 0.054 0.000 0.704 77 A CB 1.401 20.446 19.000 0.076 0.000 1.300 77 A HN 2.546 nan 8.150 nan 0.000 0.406 78 A N 0.687 123.491 122.820 -0.026 0.000 2.355 78 A HA 0.812 5.132 4.320 -0.000 0.000 0.317 78 A C 0.329 177.871 177.584 -0.071 0.000 1.094 78 A CA 0.065 52.033 52.037 -0.115 0.000 0.764 78 A CB 0.609 19.550 19.000 -0.099 0.000 1.230 78 A HN 1.550 nan 8.150 nan 0.000 0.448 79 T N -0.562 113.923 114.554 -0.115 0.000 2.788 79 T HA 0.705 5.055 4.350 -0.000 0.000 0.280 79 T C 0.245 174.933 174.700 -0.019 0.000 0.984 79 T CA -0.220 61.871 62.100 -0.015 0.000 0.972 79 T CB 1.239 70.138 68.868 0.051 0.000 1.039 79 T HN 1.557 nan 8.240 nan 0.000 0.530 80 S N -0.733 114.973 115.700 0.011 0.000 2.639 80 S HA 0.557 5.027 4.470 -0.000 0.000 0.319 80 S C -0.309 174.306 174.600 0.025 0.000 0.991 80 S CA 0.243 58.447 58.200 0.007 0.000 0.858 80 S CB 0.250 63.444 63.200 -0.009 0.000 1.068 80 S HN 2.025 nan 8.310 nan 0.000 0.458 81 G N 2.698 111.514 108.800 0.027 0.000 2.250 81 G HA2 0.153 4.113 3.960 -0.000 0.000 0.252 81 G HA3 0.153 4.113 3.960 -0.000 0.000 0.252 81 G C -1.620 173.303 174.900 0.039 0.000 1.325 81 G CA -0.382 44.742 45.100 0.040 0.000 1.091 81 G HN 1.484 nan 8.290 nan 0.000 0.476 82 L N -0.057 121.194 121.223 0.047 0.000 2.326 82 L HA 0.662 5.002 4.340 -0.000 0.000 0.278 82 L C 1.585 178.478 176.870 0.038 0.000 1.092 82 L CA -0.606 54.258 54.840 0.041 0.000 0.810 82 L CB 0.407 42.493 42.059 0.045 0.000 1.153 82 L HN 0.520 nan 8.230 nan 0.000 0.439 83 V N 3.036 122.973 119.914 0.038 0.000 2.809 83 V HA -0.185 3.935 4.120 -0.000 0.000 0.256 83 V C 2.664 178.767 176.094 0.016 0.000 1.080 83 V CA 1.741 64.068 62.300 0.045 0.000 1.102 83 V CB -0.029 31.833 31.823 0.064 0.000 0.705 83 V HN 1.063 nan 8.190 nan 0.000 0.475 84 A N 0.444 123.270 122.820 0.011 0.000 1.896 84 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 84 A C 1.669 179.229 177.584 -0.041 0.000 1.206 84 A CA 2.460 54.494 52.037 -0.005 0.000 0.647 84 A CB -0.607 18.402 19.000 0.015 0.000 0.828 84 A HN 0.579 nan 8.150 nan 0.000 0.455 85 D N -0.802 119.574 120.400 -0.040 0.000 2.336 85 D HA 0.452 5.092 4.640 -0.000 0.000 0.228 85 D C 1.371 177.591 176.300 -0.134 0.000 1.120 85 D CA 0.711 54.634 54.000 -0.129 0.000 0.839 85 D CB 0.131 40.892 40.800 -0.065 0.000 0.932 85 D HN 0.452 nan 8.370 nan 0.000 0.509 86 A N 0.771 123.556 122.820 -0.058 0.000 1.878 86 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 86 A C 2.096 179.622 177.584 -0.096 0.000 1.310 86 A CA 0.431 52.474 52.037 0.010 0.000 0.612 86 A CB -0.135 18.945 19.000 0.135 0.000 0.989 86 A HN 0.029 nan 8.150 nan 0.000 0.472 87 R N 0.050 120.453 120.500 -0.161 0.000 2.122 87 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 87 R C 2.026 178.165 176.300 -0.268 0.000 1.129 87 R CA 2.352 58.269 56.100 -0.304 0.000 0.925 87 R CB -1.311 28.856 30.300 -0.221 0.000 0.850 87 R HN 0.541 nan 8.270 nan 0.000 0.431 88 V N -0.414 119.365 119.914 -0.225 0.000 2.527 88 V HA -0.231 3.889 4.120 -0.000 0.000 0.255 88 V C 2.031 177.947 176.094 -0.297 0.000 1.081 88 V CA 1.746 63.903 62.300 -0.239 0.000 1.092 88 V CB -0.680 30.997 31.823 -0.242 0.000 0.673 88 V HN 0.123 nan 8.190 nan 0.000 0.470 89 L N 0.085 121.108 121.223 -0.332 0.000 2.127 89 L HA 0.159 4.499 4.340 -0.000 0.000 0.203 89 L C 2.291 179.044 176.870 -0.195 0.000 1.080 89 L CA 1.995 56.651 54.840 -0.307 0.000 0.768 89 L CB -0.594 41.279 42.059 -0.309 0.000 0.924 89 L HN 0.536 nan 8.230 nan 0.000 0.444 90 I N -2.169 118.278 120.570 -0.205 0.000 2.193 90 I HA -0.103 4.067 4.170 -0.000 0.000 0.240 90 I C 1.131 177.132 176.117 -0.193 0.000 1.084 90 I CA 1.494 62.677 61.300 -0.195 0.000 1.365 90 I CB -0.849 36.979 38.000 -0.287 0.000 1.064 90 I HN -0.015 nan 8.210 nan 0.000 0.410 91 D N 0.551 120.814 120.400 -0.228 0.000 2.403 91 D HA -0.013 4.627 4.640 -0.000 0.000 0.260 91 D C 1.459 177.684 176.300 -0.125 0.000 1.243 91 D CA 0.484 54.385 54.000 -0.164 0.000 0.918 91 D CB -0.112 40.591 40.800 -0.162 0.000 0.939 91 D HN 0.418 nan 8.370 nan 0.000 0.507 92 R N -0.742 119.684 120.500 -0.124 0.000 2.688 92 R HA 0.301 4.641 4.340 -0.000 0.000 0.236 92 R C 1.214 177.469 176.300 -0.075 0.000 0.981 92 R CA 0.650 56.693 56.100 -0.096 0.000 1.139 92 R CB -0.201 30.024 30.300 -0.125 0.000 1.677 92 R HN -0.070 nan 8.270 nan 0.000 0.554 93 A N 0.722 123.492 122.820 -0.083 0.000 1.943 93 A HA 0.174 4.494 4.320 -0.000 0.000 0.213 93 A C 1.824 179.382 177.584 -0.043 0.000 1.181 93 A CA 0.610 52.614 52.037 -0.055 0.000 0.653 93 A CB -0.237 18.731 19.000 -0.052 0.000 0.833 93 A HN 0.237 nan 8.150 nan 0.000 0.451 94 R N -0.958 119.507 120.500 -0.059 0.000 2.127 94 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 94 R C 1.862 178.149 176.300 -0.022 0.000 1.134 94 R CA 1.354 57.427 56.100 -0.046 0.000 0.975 94 R CB -0.423 29.835 30.300 -0.071 0.000 0.865 94 R HN 0.426 nan 8.270 nan 0.000 0.447 95 L N 0.714 121.922 121.223 -0.026 0.000 1.993 95 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 95 L C 1.968 178.849 176.870 0.018 0.000 1.074 95 L CA 1.754 56.590 54.840 -0.008 0.000 0.746 95 L CB -0.470 41.579 42.059 -0.017 0.000 0.896 95 L HN -0.033 nan 8.230 nan 0.000 0.435 96 E N -0.906 119.304 120.200 0.016 0.000 2.455 96 E HA -0.163 4.187 4.350 -0.000 0.000 0.202 96 E C 1.903 178.543 176.600 0.067 0.000 1.045 96 E CA 0.881 57.307 56.400 0.042 0.000 0.872 96 E CB -0.043 29.671 29.700 0.024 0.000 0.792 96 E HN 0.524 nan 8.360 nan 0.000 0.542 97 A N -0.350 122.499 122.820 0.047 0.000 2.021 97 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 97 A C 1.849 179.506 177.584 0.121 0.000 1.163 97 A CA 0.631 52.708 52.037 0.065 0.000 0.676 97 A CB 0.126 19.144 19.000 0.031 0.000 0.818 97 A HN 0.110 nan 8.150 nan 0.000 0.453 98 Q N -0.849 119.009 119.800 0.096 0.000 2.392 98 Q HA 0.265 4.605 4.340 -0.000 0.000 0.219 98 Q C 1.900 177.959 176.000 0.099 0.000 0.895 98 Q CA 0.120 55.980 55.803 0.096 0.000 0.929 98 Q CB 0.029 28.799 28.738 0.053 0.000 1.077 98 Q HN 0.685 nan 8.270 nan 0.000 0.532 99 I N 0.470 121.098 120.570 0.096 0.000 2.091 99 I HA -0.366 3.804 4.170 -0.000 0.000 0.239 99 I C 2.295 178.484 176.117 0.120 0.000 1.061 99 I CA 1.721 63.070 61.300 0.082 0.000 1.317 99 I CB -0.419 37.630 38.000 0.081 0.000 1.031 99 I HN 0.159 nan 8.210 nan 0.000 0.401 100 Y N 1.609 121.955 120.300 0.076 0.000 2.069 100 Y HA -0.376 4.174 4.550 -0.000 0.000 0.278 100 Y C 2.813 178.812 175.900 0.166 0.000 1.175 100 Y CA 2.139 60.332 58.100 0.154 0.000 1.134 100 Y CB -0.383 38.165 38.460 0.147 0.000 0.965 100 Y HN 0.008 nan 8.280 nan 0.000 0.498 101 R N 0.368 121.044 120.500 0.293 0.000 2.200 101 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 101 R C 2.225 178.555 176.300 0.050 0.000 1.127 101 R CA 1.591 57.797 56.100 0.177 0.000 0.989 101 R CB -0.449 29.940 30.300 0.149 0.000 0.869 101 R HN 0.635 nan 8.270 nan 0.000 0.459 102 L N -0.093 121.139 121.223 0.014 0.000 2.354 102 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 102 L C 0.925 177.731 176.870 -0.107 0.000 1.091 102 L CA 1.175 55.995 54.840 -0.032 0.000 0.828 102 L CB 0.320 42.366 42.059 -0.021 0.000 0.973 102 L HN 0.116 nan 8.230 nan 0.000 0.461 103 T N -3.516 110.920 114.554 -0.196 0.000 3.264 103 T HA 0.246 4.596 4.350 -0.000 0.000 0.257 103 T C 0.079 174.347 174.700 -0.720 0.000 0.976 103 T CA -0.192 61.664 62.100 -0.406 0.000 0.908 103 T CB -0.021 68.577 68.868 -0.449 0.000 1.082 103 T HN 0.410 nan 8.240 nan 0.000 0.567 104 Y N -0.409 119.752 120.300 -0.231 0.000 2.731 104 Y HA 0.404 4.954 4.550 -0.000 0.000 0.273 104 Y C 1.919 177.737 175.900 -0.137 0.000 1.065 104 Y CA -0.054 57.907 58.100 -0.231 0.000 1.118 104 Y CB -0.036 38.163 38.460 -0.434 0.000 1.392 104 Y HN 0.311 nan 8.280 nan 0.000 0.528 105 G N 0.566 109.401 108.800 0.058 0.000 2.213 105 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.226 105 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.226 105 G C -0.022 174.917 174.900 0.065 0.000 0.992 105 G CA 0.018 45.145 45.100 0.046 0.000 0.632 105 G HN 0.260 nan 8.290 nan 0.000 0.511 106 E N 1.622 121.882 120.200 0.101 0.000 2.180 106 E HA 0.288 4.638 4.350 -0.000 0.000 0.283 106 E C 0.115 176.844 176.600 0.214 0.000 1.061 106 E CA -0.358 56.128 56.400 0.142 0.000 0.861 106 E CB 0.552 30.358 29.700 0.177 0.000 1.056 106 E HN 0.468 nan 8.360 nan 0.000 0.407 107 E N 2.668 122.894 120.200 0.044 0.000 3.025 107 E HA -0.148 4.202 4.350 -0.000 0.000 0.248 107 E C 0.233 176.893 176.600 0.101 0.000 0.938 107 E CA 0.228 56.574 56.400 -0.090 0.000 0.958 107 E CB 0.251 29.640 29.700 -0.519 0.000 0.898 107 E HN 0.457 nan 8.360 nan 0.000 0.537 108 I N 3.271 123.955 120.570 0.191 0.000 2.752 108 I HA -0.114 4.056 4.170 -0.000 0.000 0.289 108 I C 0.477 176.527 176.117 -0.111 0.000 1.197 108 I CA 0.374 61.590 61.300 -0.140 0.000 1.432 108 I CB 0.621 38.484 38.000 -0.228 0.000 1.359 108 I HN 0.365 nan 8.210 nan 0.000 0.571 109 S N 7.418 122.935 115.700 -0.304 0.000 2.515 109 S HA 0.108 4.578 4.470 -0.000 0.000 0.285 109 S C 1.304 175.844 174.600 -0.101 0.000 1.265 109 S CA -0.476 57.650 58.200 -0.123 0.000 1.079 109 S CB 0.242 63.359 63.200 -0.139 0.000 0.877 109 S HN 0.614 nan 8.310 nan 0.000 0.493 110 I N 3.760 124.333 120.570 0.004 0.000 2.113 110 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 110 I C 2.605 178.683 176.117 -0.066 0.000 1.064 110 I CA 2.054 63.366 61.300 0.020 0.000 1.320 110 I CB -0.664 37.436 38.000 0.166 0.000 1.028 110 I HN 0.785 nan 8.210 nan 0.000 0.406 111 E N 0.679 120.858 120.200 -0.034 0.000 2.171 111 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 111 E C 2.260 178.704 176.600 -0.260 0.000 0.997 111 E CA 1.451 57.722 56.400 -0.216 0.000 0.810 111 E CB 0.119 29.802 29.700 -0.029 0.000 0.738 111 E HN 0.315 nan 8.360 nan 0.000 0.467 112 M N 0.181 119.665 119.600 -0.195 0.000 2.160 112 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 112 M C 2.331 178.510 176.300 -0.202 0.000 1.073 112 M CA 0.736 55.918 55.300 -0.197 0.000 1.142 112 M CB -1.199 31.263 32.600 -0.231 0.000 1.358 112 M HN 0.249 nan 8.290 nan 0.000 0.422 113 L N 0.870 121.964 121.223 -0.216 0.000 2.043 113 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 113 L C 2.307 179.087 176.870 -0.149 0.000 1.075 113 L CA 2.334 57.076 54.840 -0.163 0.000 0.752 113 L CB -1.140 40.839 42.059 -0.134 0.000 0.891 113 L HN 0.226 nan 8.230 nan 0.000 0.432 114 A N -0.458 122.228 122.820 -0.222 0.000 1.855 114 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 114 A C 2.278 179.736 177.584 -0.211 0.000 1.191 114 A CA 1.774 53.657 52.037 -0.257 0.000 0.613 114 A CB -0.632 18.036 19.000 -0.553 0.000 0.829 114 A HN 0.497 nan 8.150 nan 0.000 0.442 115 K N -0.680 119.574 120.400 -0.244 0.000 2.442 115 K HA -0.207 4.113 4.320 -0.000 0.000 0.200 115 K C 1.893 178.440 176.600 -0.089 0.000 1.045 115 K CA 1.514 57.707 56.287 -0.157 0.000 0.937 115 K CB -0.044 32.370 32.500 -0.144 0.000 0.757 115 K HN 0.339 nan 8.250 nan 0.000 0.474 116 K N 1.641 121.990 120.400 -0.084 0.000 2.054 116 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 116 K C 1.819 178.404 176.600 -0.026 0.000 1.031 116 K CA 0.786 57.047 56.287 -0.042 0.000 0.952 116 K CB -0.259 32.219 32.500 -0.036 0.000 0.775 116 K HN 0.055 nan 8.250 nan 0.000 0.447 117 I N -0.202 120.350 120.570 -0.030 0.000 2.916 117 I HA -0.146 4.024 4.170 -0.000 0.000 0.267 117 I C 1.731 177.859 176.117 0.019 0.000 1.263 117 I CA 1.163 62.459 61.300 -0.007 0.000 1.471 117 I CB -1.708 36.281 38.000 -0.019 0.000 1.089 117 I HN 0.147 nan 8.210 nan 0.000 0.468 118 C N 1.350 120.648 119.300 -0.004 0.000 2.492 118 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 118 C C 2.374 177.370 174.990 0.010 0.000 1.335 118 C CA 0.612 59.635 59.018 0.008 0.000 1.734 118 C CB -0.601 27.127 27.740 -0.021 0.000 2.027 118 C HN 0.514 nan 8.230 nan 0.000 0.496 119 D N 1.189 121.588 120.400 -0.001 0.000 2.120 119 D HA -0.140 4.500 4.640 -0.000 0.000 0.191 119 D C 1.864 178.173 176.300 0.014 0.000 0.994 119 D CA 1.491 55.496 54.000 0.009 0.000 0.838 119 D CB -0.650 40.153 40.800 0.006 0.000 0.976 119 D HN 0.418 nan 8.370 nan 0.000 0.447 120 I N 0.630 121.208 120.570 0.014 0.000 2.130 120 I HA -0.409 3.761 4.170 -0.000 0.000 0.241 120 I C 2.445 178.548 176.117 -0.024 0.000 1.023 120 I CA 1.697 63.004 61.300 0.011 0.000 1.293 120 I CB -0.412 37.605 38.000 0.027 0.000 1.001 120 I HN 0.032 nan 8.210 nan 0.000 0.407 121 K N 0.235 120.644 120.400 0.015 0.000 2.089 121 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 121 K C 2.277 178.821 176.600 -0.094 0.000 1.048 121 K CA 1.795 58.050 56.287 -0.053 0.000 0.926 121 K CB -0.221 32.332 32.500 0.088 0.000 0.714 121 K HN 0.299 nan 8.250 nan 0.000 0.448 122 Q N 0.203 119.997 119.800 -0.010 0.000 2.084 122 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 122 Q C 1.877 177.912 176.000 0.059 0.000 0.978 122 Q CA 1.911 57.729 55.803 0.024 0.000 0.844 122 Q CB -0.174 28.588 28.738 0.040 0.000 0.898 122 Q HN 0.379 nan 8.270 nan 0.000 0.426 123 A N -0.420 122.431 122.820 0.051 0.000 1.969 123 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 123 A C 1.841 179.463 177.584 0.064 0.000 1.169 123 A CA 0.930 52.993 52.037 0.044 0.000 0.635 123 A CB -1.006 17.946 19.000 -0.081 0.000 0.810 123 A HN 0.538 nan 8.150 nan 0.000 0.445 124 Y N -0.006 120.173 120.300 -0.202 0.000 2.651 124 Y HA -0.132 4.418 4.550 -0.000 0.000 0.296 124 Y C 2.486 178.323 175.900 -0.105 0.000 1.150 124 Y CA 1.043 59.007 58.100 -0.227 0.000 1.348 124 Y CB 0.011 38.148 38.460 -0.539 0.000 0.983 124 Y HN 0.320 nan 8.280 nan 0.000 0.555 125 T N -0.790 113.824 114.554 0.101 0.000 3.010 125 T HA -0.123 4.227 4.350 -0.000 0.000 0.252 125 T C 1.429 176.203 174.700 0.123 0.000 1.047 125 T CA 0.993 63.145 62.100 0.086 0.000 1.140 125 T CB 0.012 68.924 68.868 0.073 0.000 0.885 125 T HN 0.486 nan 8.240 nan 0.000 0.464 126 Q N 0.414 120.338 119.800 0.205 0.000 2.189 126 Q HA 0.212 4.552 4.340 -0.000 0.000 0.221 126 Q C -0.764 175.194 176.000 -0.070 0.000 0.848 126 Q CA -0.254 55.605 55.803 0.092 0.000 1.007 126 Q CB -0.009 28.750 28.738 0.036 0.000 1.116 126 Q HN 0.415 nan 8.270 nan 0.000 0.481 127 H N -0.206 118.839 119.070 -0.040 0.000 2.572 127 H HA 0.497 5.053 4.556 -0.000 0.000 0.359 127 H C -0.100 175.177 175.328 -0.085 0.000 1.134 127 H CA -0.383 55.623 56.048 -0.069 0.000 1.187 127 H CB 1.861 31.565 29.762 -0.097 0.000 1.597 127 H HN 0.342 nan 8.280 nan 0.000 0.524 128 G N 0.975 109.779 108.800 0.007 0.000 2.298 128 G HA2 0.376 4.336 3.960 -0.000 0.000 0.263 128 G HA3 0.376 4.336 3.960 -0.000 0.000 0.263 128 G C 0.596 175.480 174.900 -0.027 0.000 1.229 128 G CA 0.286 45.375 45.100 -0.018 0.000 0.976 128 G HN 1.050 nan 8.290 nan 0.000 0.459 129 G N -0.485 108.296 108.800 -0.032 0.000 2.756 129 G HA2 0.238 4.198 3.960 -0.000 0.000 0.272 129 G HA3 0.238 4.198 3.960 -0.000 0.000 0.272 129 G C -0.283 174.570 174.900 -0.078 0.000 1.128 129 G CA 0.121 45.198 45.100 -0.040 0.000 1.145 129 G HN 2.082 nan 8.290 nan 0.000 0.545 130 V N 1.413 121.281 119.914 -0.077 0.000 2.827 130 V HA 0.570 4.690 4.120 -0.000 0.000 0.250 130 V C -0.261 175.803 176.094 -0.050 0.000 1.755 130 V CA -0.324 61.906 62.300 -0.116 0.000 0.888 130 V CB 1.361 32.966 31.823 -0.363 0.000 1.303 130 V HN 1.391 nan 8.190 nan 0.000 0.470 131 R N 5.835 126.355 120.500 0.033 0.000 2.254 131 R HA 0.716 5.056 4.340 -0.000 0.000 0.318 131 R C -2.687 173.669 176.300 0.093 0.000 1.031 131 R CA -1.601 54.543 56.100 0.074 0.000 0.905 131 R CB 0.852 31.212 30.300 0.099 0.000 1.050 131 R HN 0.440 nan 8.270 nan 0.000 0.456 132 P HA -0.144 nan 4.420 nan 0.000 0.269 132 P C -0.806 176.520 177.300 0.044 0.000 1.205 132 P CA 0.378 63.442 63.100 -0.061 0.000 0.780 132 P CB 0.323 32.023 31.700 -0.001 0.000 0.858 133 F N 0.177 120.182 119.950 0.091 0.000 2.456 133 F HA 0.233 4.760 4.527 -0.000 0.000 0.358 133 F C 1.767 177.595 175.800 0.047 0.000 1.095 133 F CA -0.579 57.449 58.000 0.046 0.000 1.216 133 F CB 0.455 39.446 39.000 -0.016 0.000 1.125 133 F HN 0.280 nan 8.300 nan 0.000 0.549 134 G N 3.213 112.160 108.800 0.244 0.000 3.343 134 G HA2 0.382 4.342 3.960 -0.000 0.000 0.264 134 G HA3 0.382 4.342 3.960 -0.000 0.000 0.264 134 G C -0.970 174.000 174.900 0.117 0.000 0.884 134 G CA -0.126 45.063 45.100 0.147 0.000 1.916 134 G HN 0.547 nan 8.290 nan 0.000 0.618 135 V N -0.534 119.455 119.914 0.126 0.000 2.950 135 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 135 V C -1.021 175.123 176.094 0.084 0.000 1.297 135 V CA -0.696 61.658 62.300 0.090 0.000 0.962 135 V CB 1.994 33.859 31.823 0.071 0.000 1.081 135 V HN 0.237 nan 8.190 nan 0.000 0.432 136 S N 5.935 121.670 115.700 0.059 0.000 2.509 136 S HA 0.815 5.285 4.470 -0.000 0.000 0.297 136 S C -0.659 173.970 174.600 0.047 0.000 1.118 136 S CA -0.545 57.688 58.200 0.054 0.000 1.074 136 S CB 1.313 64.535 63.200 0.037 0.000 1.038 136 S HN 0.706 nan 8.310 nan 0.000 0.498 137 L N 3.215 124.473 121.223 0.057 0.000 2.334 137 L HA 0.553 4.893 4.340 -0.000 0.000 0.276 137 L C -0.784 176.121 176.870 0.059 0.000 1.014 137 L CA -0.617 54.257 54.840 0.056 0.000 0.815 137 L CB 1.312 43.409 42.059 0.064 0.000 1.268 137 L HN 0.402 nan 8.230 nan 0.000 0.428 138 L N 4.801 126.047 121.223 0.039 0.000 2.371 138 L HA 0.453 4.793 4.340 -0.000 0.000 0.262 138 L C -0.450 176.455 176.870 0.058 0.000 1.054 138 L CA -0.309 54.553 54.840 0.037 0.000 0.924 138 L CB 0.829 42.880 42.059 -0.013 0.000 1.295 138 L HN 0.502 nan 8.230 nan 0.000 0.441 139 I N 2.662 123.301 120.570 0.113 0.000 2.371 139 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 139 I C 0.446 176.635 176.117 0.120 0.000 1.028 139 I CA 0.116 61.492 61.300 0.126 0.000 1.345 139 I CB 1.369 39.479 38.000 0.184 0.000 1.407 139 I HN 0.536 nan 8.210 nan 0.000 0.501 140 A N 4.748 127.609 122.820 0.069 0.000 2.398 140 A HA 0.913 5.233 4.320 -0.000 0.000 0.301 140 A C -0.346 177.255 177.584 0.027 0.000 1.041 140 A CA -0.323 51.737 52.037 0.038 0.000 0.711 140 A CB 1.574 20.585 19.000 0.018 0.000 1.240 140 A HN 0.827 nan 8.150 nan 0.000 0.420 141 G N 0.269 109.077 108.800 0.013 0.000 2.682 141 G HA2 0.550 4.510 3.960 -0.000 0.000 0.303 141 G HA3 0.550 4.510 3.960 -0.000 0.000 0.303 141 G C -1.478 173.438 174.900 0.026 0.000 1.341 141 G CA -0.556 44.537 45.100 -0.011 0.000 0.784 141 G HN 0.504 nan 8.290 nan 0.000 0.497 142 I N 1.787 122.394 120.570 0.061 0.000 2.310 142 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 142 I C -0.734 175.475 176.117 0.154 0.000 1.073 142 I CA -0.757 60.605 61.300 0.103 0.000 1.216 142 I CB 0.754 38.826 38.000 0.120 0.000 1.415 142 I HN 0.384 nan 8.210 nan 0.000 0.480 143 D N 7.717 128.184 120.400 0.112 0.000 2.564 143 D HA 0.165 4.805 4.640 -0.000 0.000 0.226 143 D C -0.024 176.327 176.300 0.086 0.000 1.149 143 D CA -0.121 53.950 54.000 0.119 0.000 0.994 143 D CB 0.050 40.911 40.800 0.102 0.000 1.029 143 D HN 0.353 nan 8.370 nan 0.000 0.517 144 K N 2.897 123.348 120.400 0.085 0.000 3.898 144 K HA -0.232 4.088 4.320 -0.000 0.000 0.282 144 K C 0.006 176.633 176.600 0.045 0.000 1.014 144 K CA 0.345 56.665 56.287 0.055 0.000 0.848 144 K CB -1.104 31.422 32.500 0.044 0.000 1.469 144 K HN 0.458 nan 8.250 nan 0.000 0.446 145 N N -1.385 117.343 118.700 0.047 0.000 2.961 145 N HA -0.209 4.531 4.740 -0.000 0.000 0.223 145 N C -0.038 175.492 175.510 0.033 0.000 0.866 145 N CA 2.036 55.108 53.050 0.036 0.000 1.030 145 N CB -0.595 37.908 38.487 0.028 0.000 1.037 145 N HN 0.747 nan 8.380 nan 0.000 0.608 146 E N 0.908 121.130 120.200 0.038 0.000 2.035 146 E HA 0.650 5.000 4.350 -0.000 0.000 0.271 146 E C -0.694 175.924 176.600 0.029 0.000 0.953 146 E CA -0.379 56.039 56.400 0.030 0.000 0.777 146 E CB 0.532 30.250 29.700 0.031 0.000 1.104 146 E HN 0.338 nan 8.360 nan 0.000 0.408 147 A N 5.426 128.257 122.820 0.017 0.000 2.309 147 A HA 0.663 4.983 4.320 -0.000 0.000 0.290 147 A C -0.163 177.403 177.584 -0.031 0.000 1.206 147 A CA -0.404 51.638 52.037 0.008 0.000 0.850 147 A CB 0.386 19.395 19.000 0.014 0.000 1.118 147 A HN 0.704 nan 8.150 nan 0.000 0.523 148 R N 0.451 120.913 120.500 -0.063 0.000 2.905 148 R HA 0.781 5.121 4.340 -0.000 0.000 0.260 148 R C -1.752 174.398 176.300 -0.250 0.000 1.086 148 R CA -0.859 55.127 56.100 -0.191 0.000 0.978 148 R CB 1.944 32.074 30.300 -0.284 0.000 1.215 148 R HN 0.638 nan 8.270 nan 0.000 0.480 149 L N 0.768 121.721 121.223 -0.449 0.000 2.505 149 L HA 0.566 4.906 4.340 -0.000 0.000 0.266 149 L C -1.940 174.657 176.870 -0.456 0.000 0.954 149 L CA -0.208 54.443 54.840 -0.317 0.000 0.852 149 L CB 1.526 43.498 42.059 -0.145 0.000 1.282 149 L HN 0.456 nan 8.230 nan 0.000 0.403 150 F N 2.054 122.041 119.950 0.061 0.000 2.579 150 F HA 0.637 5.164 4.527 -0.000 0.000 0.324 150 F C -0.054 175.811 175.800 0.108 0.000 1.058 150 F CA -0.502 57.552 58.000 0.091 0.000 0.944 150 F CB 1.974 40.999 39.000 0.043 0.000 1.245 150 F HN 0.574 nan 8.300 nan 0.000 0.477 151 E N 1.102 121.524 120.200 0.371 0.000 2.176 151 E HA 0.432 4.782 4.350 -0.000 0.000 0.267 151 E C -0.965 175.752 176.600 0.195 0.000 0.893 151 E CA -0.664 55.877 56.400 0.235 0.000 0.761 151 E CB 1.529 31.378 29.700 0.248 0.000 1.133 151 E HN 0.733 nan 8.360 nan 0.000 0.409 152 T N 1.170 115.801 114.554 0.127 0.000 2.881 152 T HA 0.394 4.744 4.350 -0.000 0.000 0.278 152 T C -0.326 174.426 174.700 0.086 0.000 0.982 152 T CA -0.796 61.361 62.100 0.095 0.000 0.989 152 T CB 1.479 70.391 68.868 0.072 0.000 1.058 152 T HN 0.456 nan 8.240 nan 0.000 0.529 153 D N 0.203 120.647 120.400 0.075 0.000 2.964 153 D HA 0.370 5.010 4.640 -0.000 0.000 0.234 153 D C -2.533 173.806 176.300 0.065 0.000 1.223 153 D CA -2.446 51.594 54.000 0.067 0.000 0.889 153 D CB 1.958 42.794 40.800 0.060 0.000 1.609 153 D HN 0.151 nan 8.370 nan 0.000 0.523 154 P HA -0.037 nan 4.420 nan 0.000 0.279 154 P C -0.693 176.628 177.300 0.035 0.000 1.334 154 P CA 0.981 64.122 63.100 0.068 0.000 0.744 154 P CB -0.496 31.246 31.700 0.070 0.000 1.173 155 S N -2.607 113.113 115.700 0.035 0.000 3.015 155 S HA 0.451 4.921 4.470 -0.000 0.000 0.135 155 S C -0.098 174.521 174.600 0.031 0.000 0.774 155 S CA -0.307 57.909 58.200 0.027 0.000 0.845 155 S CB -0.930 62.287 63.200 0.028 0.000 1.565 155 S HN 0.458 nan 8.310 nan 0.000 0.576 156 G N 0.292 109.110 108.800 0.030 0.000 2.722 156 G HA2 0.452 4.412 3.960 -0.000 0.000 0.686 156 G HA3 0.452 4.412 3.960 -0.000 0.000 0.686 156 G C -0.191 174.727 174.900 0.030 0.000 1.282 156 G CA -0.469 44.646 45.100 0.025 0.000 0.817 156 G HN 2.344 nan 8.290 nan 0.000 0.605 157 A N 1.410 124.243 122.820 0.023 0.000 2.601 157 A HA 0.560 4.880 4.320 -0.000 0.000 0.292 157 A C 0.055 177.657 177.584 0.030 0.000 1.284 157 A CA -0.133 51.929 52.037 0.041 0.000 0.893 157 A CB 0.030 19.071 19.000 0.069 0.000 1.440 157 A HN 1.507 nan 8.150 nan 0.000 0.510 158 L N 3.166 124.401 121.223 0.021 0.000 2.919 158 L HA 0.246 4.586 4.340 -0.000 0.000 0.242 158 L C -0.071 176.824 176.870 0.043 0.000 1.366 158 L CA 0.359 55.210 54.840 0.019 0.000 1.212 158 L CB -0.749 41.312 42.059 0.004 0.000 1.604 158 L HN 0.669 nan 8.230 nan 0.000 0.433 159 I N -1.767 118.857 120.570 0.089 0.000 2.359 159 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 159 I C -0.060 176.114 176.117 0.095 0.000 1.018 159 I CA -0.477 60.818 61.300 -0.008 0.000 1.173 159 I CB 1.341 39.302 38.000 -0.066 0.000 1.326 159 I HN 0.174 nan 8.210 nan 0.000 0.462 160 E N 6.509 126.698 120.200 -0.017 0.000 2.079 160 E HA 0.280 4.630 4.350 -0.000 0.000 0.252 160 E C -1.135 175.324 176.600 -0.235 0.000 0.992 160 E CA -0.594 55.732 56.400 -0.123 0.000 0.829 160 E CB 0.532 30.182 29.700 -0.084 0.000 1.158 160 E HN 0.559 nan 8.360 nan 0.000 0.435 161 Y N 2.177 122.379 120.300 -0.163 0.000 2.330 161 Y HA 0.090 4.640 4.550 -0.000 0.000 0.341 161 Y C 1.392 177.168 175.900 -0.207 0.000 1.278 161 Y CA -0.094 57.910 58.100 -0.159 0.000 1.453 161 Y CB 0.693 39.065 38.460 -0.147 0.000 1.342 161 Y HN 0.365 nan 8.280 nan 0.000 0.590 162 K N 0.524 120.899 120.400 -0.042 0.000 2.353 162 K HA 0.533 4.853 4.320 -0.000 0.000 0.195 162 K C -1.051 175.259 176.600 -0.485 0.000 1.031 162 K CA 0.470 56.643 56.287 -0.190 0.000 1.079 162 K CB 0.582 33.024 32.500 -0.097 0.000 0.857 162 K HN 0.660 nan 8.250 nan 0.000 0.535 163 A N -1.741 120.874 122.820 -0.343 0.000 2.574 163 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 163 A C -0.629 176.776 177.584 -0.298 0.000 0.987 163 A CA -0.351 51.482 52.037 -0.340 0.000 0.678 163 A CB 0.684 19.378 19.000 -0.512 0.000 1.296 163 A HN -0.023 nan 8.150 nan 0.000 0.420 164 T N -1.056 113.286 114.554 -0.353 0.000 2.647 164 T HA 0.959 5.309 4.350 -0.000 0.000 0.302 164 T C -1.291 173.214 174.700 -0.325 0.000 1.389 164 T CA 0.784 62.583 62.100 -0.503 0.000 1.037 164 T CB 1.060 69.218 68.868 -1.183 0.000 1.755 164 T HN 2.694 nan 8.240 nan 0.000 0.467 165 A N 0.423 123.054 122.820 -0.315 0.000 2.586 165 A HA 0.801 5.121 4.320 -0.000 0.000 0.291 165 A C -1.682 175.808 177.584 -0.157 0.000 1.062 165 A CA -0.572 51.352 52.037 -0.188 0.000 0.666 165 A CB 0.839 19.758 19.000 -0.135 0.000 1.281 165 A HN 1.280 nan 8.150 nan 0.000 0.421 166 I N -2.001 118.508 120.570 -0.102 0.000 3.074 166 I HA 0.934 5.104 4.170 -0.000 0.000 0.310 166 I C 0.447 176.536 176.117 -0.046 0.000 1.153 166 I CA -0.339 60.920 61.300 -0.068 0.000 0.993 166 I CB 1.853 39.824 38.000 -0.048 0.000 1.237 166 I HN 2.205 nan 8.210 nan 0.000 0.443 167 G N 2.393 111.175 108.800 -0.030 0.000 2.516 167 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 167 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 167 G C 0.424 175.314 174.900 -0.017 0.000 1.165 167 G CA 0.737 45.826 45.100 -0.019 0.000 1.013 167 G HN 1.302 nan 8.290 nan 0.000 0.590 168 S N 0.364 116.054 115.700 -0.016 0.000 2.523 168 S HA 0.128 4.598 4.470 -0.000 0.000 0.226 168 S C 2.243 176.832 174.600 -0.018 0.000 1.062 168 S CA 2.652 60.844 58.200 -0.014 0.000 1.207 168 S CB -1.216 61.976 63.200 -0.014 0.000 1.151 168 S HN 2.352 nan 8.310 nan 0.000 0.408 169 G N 1.561 110.348 108.800 -0.022 0.000 3.325 169 G HA2 0.144 4.104 3.960 -0.000 0.000 0.242 169 G HA3 0.144 4.104 3.960 -0.000 0.000 0.242 169 G C 1.006 175.886 174.900 -0.032 0.000 1.120 169 G CA -0.347 44.739 45.100 -0.024 0.000 1.778 169 G HN 0.506 nan 8.290 nan 0.000 0.610 170 R N 0.554 121.035 120.500 -0.032 0.000 2.109 170 R HA -0.111 4.229 4.340 -0.000 0.000 0.227 170 R C -0.186 176.093 176.300 -0.036 0.000 1.132 170 R CA 1.852 57.928 56.100 -0.040 0.000 0.907 170 R CB -1.075 29.205 30.300 -0.034 0.000 0.825 170 R HN 0.258 nan 8.270 nan 0.000 0.432 171 P HA -0.120 nan 4.420 nan 0.000 0.216 171 P C 1.540 178.829 177.300 -0.019 0.000 1.153 171 P CA 1.080 64.169 63.100 -0.019 0.000 0.858 171 P CB -0.062 31.630 31.700 -0.013 0.000 0.789 172 V N -0.186 119.716 119.914 -0.019 0.000 2.278 172 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 172 V C 2.453 178.535 176.094 -0.020 0.000 1.062 172 V CA 2.559 64.848 62.300 -0.017 0.000 1.038 172 V CB -1.298 30.514 31.823 -0.017 0.000 0.646 172 V HN 0.109 nan 8.190 nan 0.000 0.447 173 V N -3.774 116.122 119.914 -0.029 0.000 3.212 173 V HA 0.150 4.270 4.120 -0.000 0.000 0.244 173 V C 1.965 178.033 176.094 -0.044 0.000 1.151 173 V CA 1.145 63.425 62.300 -0.033 0.000 1.119 173 V CB -0.077 31.723 31.823 -0.039 0.000 0.838 173 V HN 0.399 nan 8.190 nan 0.000 0.470 174 M N 0.589 120.155 119.600 -0.057 0.000 2.706 174 M HA -0.016 4.464 4.480 -0.000 0.000 0.251 174 M C 1.435 177.715 176.300 -0.034 0.000 1.070 174 M CA 1.601 56.859 55.300 -0.071 0.000 1.073 174 M CB -0.121 32.429 32.600 -0.083 0.000 1.449 174 M HN 0.553 nan 8.290 nan 0.000 0.531 175 E N -1.520 118.667 120.200 -0.021 0.000 2.606 175 E HA -0.004 4.346 4.350 -0.000 0.000 0.224 175 E C 1.213 177.812 176.600 -0.001 0.000 0.930 175 E CA -0.102 56.295 56.400 -0.006 0.000 1.125 175 E CB 0.369 30.067 29.700 -0.004 0.000 1.123 175 E HN 0.335 nan 8.360 nan 0.000 0.522 176 L N 0.845 122.064 121.223 -0.006 0.000 2.034 176 L HA -0.038 4.302 4.340 -0.000 0.000 0.203 176 L C 1.681 178.559 176.870 0.013 0.000 1.074 176 L CA 1.583 56.424 54.840 0.001 0.000 0.748 176 L CB -0.413 41.644 42.059 -0.004 0.000 0.905 176 L HN 0.021 nan 8.230 nan 0.000 0.439 177 L N 0.496 121.722 121.223 0.005 0.000 2.197 177 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 177 L C 2.511 179.406 176.870 0.043 0.000 1.095 177 L CA 1.764 56.616 54.840 0.019 0.000 0.764 177 L CB -1.565 40.471 42.059 -0.038 0.000 0.897 177 L HN 0.460 nan 8.230 nan 0.000 0.436 178 E N -0.173 120.043 120.200 0.026 0.000 2.284 178 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 178 E C 1.750 178.381 176.600 0.052 0.000 1.008 178 E CA 1.519 57.941 56.400 0.036 0.000 0.829 178 E CB 0.144 29.858 29.700 0.024 0.000 0.744 178 E HN 0.572 nan 8.360 nan 0.000 0.491 179 K N -0.849 119.584 120.400 0.055 0.000 2.446 179 K HA 0.049 4.369 4.320 -0.000 0.000 0.238 179 K C 1.627 178.267 176.600 0.067 0.000 1.193 179 K CA 0.390 56.708 56.287 0.052 0.000 0.782 179 K CB -0.214 32.305 32.500 0.032 0.000 1.506 179 K HN -0.017 nan 8.250 nan 0.000 0.417 180 E N 1.724 121.961 120.200 0.062 0.000 2.516 180 E HA -0.124 4.226 4.350 -0.000 0.000 0.199 180 E C 0.221 176.860 176.600 0.066 0.000 1.069 180 E CA 0.262 56.690 56.400 0.047 0.000 0.876 180 E CB -0.804 28.914 29.700 0.030 0.000 0.843 180 E HN 0.269 nan 8.360 nan 0.000 0.530 181 Y N 2.355 122.653 120.300 -0.003 0.000 2.511 181 Y HA 0.132 4.682 4.550 -0.000 0.000 0.347 181 Y C 0.133 176.031 175.900 -0.002 0.000 1.257 181 Y CA 0.246 58.345 58.100 -0.003 0.000 1.469 181 Y CB 0.531 38.992 38.460 0.001 0.000 1.353 181 Y HN -0.153 nan 8.280 nan 0.000 0.617 182 R N 3.125 123.035 120.500 -0.983 0.000 2.604 182 R HA 0.180 4.520 4.340 -0.000 0.000 0.281 182 R C -0.895 174.891 176.300 -0.856 0.000 1.020 182 R CA -0.840 54.884 56.100 -0.628 0.000 0.899 182 R CB 1.240 31.332 30.300 -0.347 0.000 1.205 182 R HN 0.585 nan 8.270 nan 0.000 0.450 183 D N 1.275 121.468 120.400 -0.345 0.000 2.370 183 D HA -0.095 4.545 4.640 -0.000 0.000 0.256 183 D C 0.342 176.552 176.300 -0.149 0.000 1.197 183 D CA 1.175 55.089 54.000 -0.144 0.000 0.922 183 D CB 0.203 41.001 40.800 -0.002 0.000 0.911 183 D HN 0.518 nan 8.370 nan 0.000 0.517 184 D N -0.273 119.982 120.400 -0.242 0.000 2.766 184 D HA -0.056 4.584 4.640 -0.000 0.000 0.284 184 D C 0.727 176.935 176.300 -0.154 0.000 1.050 184 D CA -0.328 53.581 54.000 -0.152 0.000 0.945 184 D CB 0.172 40.894 40.800 -0.129 0.000 1.272 184 D HN 0.140 nan 8.370 nan 0.000 0.482 185 I N 1.847 122.271 120.570 -0.243 0.000 3.325 185 I HA -0.035 4.135 4.170 -0.000 0.000 0.354 185 I C 0.679 176.756 176.117 -0.067 0.000 1.171 185 I CA 0.436 61.638 61.300 -0.163 0.000 1.515 185 I CB -0.593 37.281 38.000 -0.211 0.000 1.267 185 I HN 0.165 nan 8.210 nan 0.000 0.496 186 T N 3.597 118.127 114.554 -0.041 0.000 2.833 186 T HA 0.410 4.760 4.350 -0.000 0.000 0.312 186 T C 1.100 175.799 174.700 -0.002 0.000 1.085 186 T CA -0.292 61.796 62.100 -0.019 0.000 0.955 186 T CB 0.547 69.403 68.868 -0.021 0.000 1.353 186 T HN 0.663 nan 8.240 nan 0.000 0.544 187 L N -0.118 121.103 121.223 -0.003 0.000 2.034 187 L HA 0.026 4.366 4.340 -0.000 0.000 0.203 187 L C 2.473 179.339 176.870 -0.007 0.000 1.074 187 L CA 1.413 56.252 54.840 -0.002 0.000 0.748 187 L CB -0.493 41.562 42.059 -0.008 0.000 0.905 187 L HN 0.689 nan 8.230 nan 0.000 0.439 188 D N -0.342 120.051 120.400 -0.011 0.000 2.392 188 D HA -0.161 4.479 4.640 -0.000 0.000 0.228 188 D C 1.664 177.957 176.300 -0.012 0.000 1.003 188 D CA 0.748 54.740 54.000 -0.013 0.000 0.917 188 D CB 0.350 41.141 40.800 -0.015 0.000 0.890 188 D HN 0.436 nan 8.370 nan 0.000 0.532 189 E N -0.369 119.824 120.200 -0.010 0.000 2.251 189 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 189 E C 1.910 178.510 176.600 0.000 0.000 0.964 189 E CA 0.137 56.530 56.400 -0.012 0.000 0.868 189 E CB 0.323 30.008 29.700 -0.024 0.000 0.828 189 E HN 0.143 nan 8.360 nan 0.000 0.481 190 G N 0.955 109.762 108.800 0.012 0.000 2.939 190 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.210 190 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.210 190 G C 1.254 176.162 174.900 0.013 0.000 1.160 190 G CA 0.004 45.124 45.100 0.033 0.000 0.770 190 G HN 0.189 nan 8.290 nan 0.000 0.543 191 L N 1.183 122.406 121.223 -0.000 0.000 2.013 191 L HA -0.266 4.074 4.340 -0.000 0.000 0.239 191 L C 2.618 179.483 176.870 -0.009 0.000 1.100 191 L CA 2.750 57.584 54.840 -0.010 0.000 0.826 191 L CB -0.613 41.438 42.059 -0.012 0.000 0.921 191 L HN 0.386 nan 8.230 nan 0.000 0.445 192 E N -0.936 119.260 120.200 -0.006 0.000 2.150 192 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 192 E C 2.155 178.754 176.600 -0.001 0.000 0.985 192 E CA 0.913 57.309 56.400 -0.006 0.000 0.814 192 E CB -0.232 29.464 29.700 -0.006 0.000 0.752 192 E HN 0.315 nan 8.360 nan 0.000 0.466 193 L N 1.212 122.441 121.223 0.009 0.000 2.040 193 L HA -0.326 4.014 4.340 -0.000 0.000 0.228 193 L C 2.344 179.218 176.870 0.007 0.000 1.092 193 L CA 2.442 57.295 54.840 0.021 0.000 0.805 193 L CB -1.062 41.027 42.059 0.051 0.000 0.905 193 L HN 0.174 nan 8.230 nan 0.000 0.443 194 A N -1.686 121.132 122.820 -0.004 0.000 2.030 194 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 194 A C 2.194 179.765 177.584 -0.022 0.000 1.164 194 A CA 0.869 52.894 52.037 -0.019 0.000 0.697 194 A CB -0.426 18.558 19.000 -0.027 0.000 0.827 194 A HN 0.412 nan 8.150 nan 0.000 0.457 195 I N -0.958 119.601 120.570 -0.018 0.000 2.110 195 I HA -0.197 3.973 4.170 -0.000 0.000 0.236 195 I C 2.562 178.670 176.117 -0.016 0.000 1.068 195 I CA 1.726 63.015 61.300 -0.019 0.000 1.333 195 I CB -1.266 36.724 38.000 -0.017 0.000 1.054 195 I HN 0.141 nan 8.210 nan 0.000 0.402 196 T N 0.951 115.498 114.554 -0.011 0.000 2.607 196 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 196 T C 2.088 176.782 174.700 -0.011 0.000 1.049 196 T CA 2.038 64.132 62.100 -0.009 0.000 1.162 196 T CB -0.494 68.371 68.868 -0.005 0.000 0.863 196 T HN 0.507 nan 8.240 nan 0.000 0.424 197 A N 1.210 124.024 122.820 -0.011 0.000 1.881 197 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 197 A C 2.313 179.885 177.584 -0.020 0.000 1.215 197 A CA 2.154 54.182 52.037 -0.015 0.000 0.648 197 A CB -1.256 17.732 19.000 -0.019 0.000 0.832 197 A HN 0.541 nan 8.150 nan 0.000 0.455 198 L N -0.680 120.529 121.223 -0.023 0.000 2.129 198 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 198 L C 2.565 179.423 176.870 -0.021 0.000 1.087 198 L CA 2.169 56.993 54.840 -0.026 0.000 0.757 198 L CB -0.400 41.642 42.059 -0.028 0.000 0.896 198 L HN 0.493 nan 8.230 nan 0.000 0.434 199 T N -0.813 113.730 114.554 -0.017 0.000 2.777 199 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 199 T C 1.794 176.486 174.700 -0.013 0.000 1.040 199 T CA 1.466 63.558 62.100 -0.014 0.000 1.141 199 T CB -0.118 68.742 68.868 -0.012 0.000 0.868 199 T HN 0.294 nan 8.240 nan 0.000 0.444 200 K N 1.059 121.451 120.400 -0.013 0.000 2.032 200 K HA -0.221 4.099 4.320 -0.000 0.000 0.218 200 K C 2.443 179.035 176.600 -0.012 0.000 1.054 200 K CA 1.742 58.022 56.287 -0.011 0.000 0.941 200 K CB -0.375 32.118 32.500 -0.011 0.000 0.720 200 K HN 0.314 nan 8.250 nan 0.000 0.449 201 A N 0.737 123.548 122.820 -0.015 0.000 1.930 201 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 201 A C 1.216 178.791 177.584 -0.014 0.000 1.175 201 A CA 1.149 53.177 52.037 -0.015 0.000 0.627 201 A CB -0.170 18.819 19.000 -0.019 0.000 0.815 201 A HN 0.376 nan 8.150 nan 0.000 0.443 202 N N 0.910 119.602 118.700 -0.014 0.000 2.936 202 N HA 0.181 4.921 4.740 -0.000 0.000 0.243 202 N C -1.082 174.422 175.510 -0.011 0.000 1.149 202 N CA -0.258 52.784 53.050 -0.012 0.000 0.914 202 N CB 0.263 38.741 38.487 -0.014 0.000 1.179 202 N HN 0.228 nan 8.380 nan 0.000 0.502 203 E N 1.797 121.991 120.200 -0.009 0.000 2.614 203 E HA -0.046 4.304 4.350 -0.000 0.000 0.245 203 E C -0.930 175.665 176.600 -0.008 0.000 1.039 203 E CA 0.833 57.229 56.400 -0.008 0.000 0.948 203 E CB -0.077 29.619 29.700 -0.007 0.000 0.937 203 E HN 0.368 nan 8.360 nan 0.000 0.498 204 D N 2.713 123.108 120.400 -0.008 0.000 3.667 204 D HA -0.146 4.494 4.640 -0.000 0.000 0.252 204 D C -1.049 175.246 176.300 -0.009 0.000 1.035 204 D CA 0.578 54.573 54.000 -0.008 0.000 1.062 204 D CB -1.468 39.329 40.800 -0.006 0.000 0.948 204 D HN 0.362 nan 8.370 nan 0.000 0.418 205 I N -0.125 120.439 120.570 -0.010 0.000 2.377 205 I HA 0.274 4.444 4.170 -0.000 0.000 0.293 205 I C 1.104 177.215 176.117 -0.011 0.000 0.987 205 I CA -0.949 60.344 61.300 -0.011 0.000 1.185 205 I CB 1.368 39.360 38.000 -0.014 0.000 1.341 205 I HN -0.165 nan 8.210 nan 0.000 0.455 206 K N 5.930 126.324 120.400 -0.010 0.000 2.380 206 K HA 0.146 4.466 4.320 -0.000 0.000 0.267 206 K C -2.118 174.475 176.600 -0.011 0.000 0.990 206 K CA -1.079 55.203 56.287 -0.009 0.000 0.946 206 K CB 0.327 32.822 32.500 -0.008 0.000 0.937 206 K HN 0.325 nan 8.250 nan 0.000 0.491 207 P HA 0.101 nan 4.420 nan 0.000 0.214 207 P C -1.214 176.078 177.300 -0.012 0.000 1.826 207 P CA 0.020 63.113 63.100 -0.012 0.000 0.977 207 P CB 0.145 31.838 31.700 -0.011 0.000 1.930 208 E N -2.331 117.861 120.200 -0.013 0.000 1.769 208 E HA -0.045 4.305 4.350 -0.000 0.000 0.172 208 E C 0.873 177.465 176.600 -0.013 0.000 0.799 208 E CA -0.085 56.308 56.400 -0.012 0.000 1.207 208 E CB -1.869 27.826 29.700 -0.009 0.000 3.012 208 E HN -0.137 nan 8.360 nan 0.000 0.607 209 N N 1.116 119.807 118.700 -0.014 0.000 2.573 209 N HA 0.013 4.753 4.740 -0.000 0.000 0.187 209 N C -0.077 175.420 175.510 -0.020 0.000 1.107 209 N CA 1.049 54.090 53.050 -0.015 0.000 0.918 209 N CB 0.469 38.948 38.487 -0.014 0.000 0.966 209 N HN 0.357 nan 8.380 nan 0.000 0.448 210 V N -2.951 116.950 119.914 -0.023 0.000 2.823 210 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 210 V C -0.532 175.543 176.094 -0.032 0.000 1.072 210 V CA -1.213 61.070 62.300 -0.029 0.000 0.937 210 V CB 2.161 33.967 31.823 -0.029 0.000 1.013 210 V HN -0.254 nan 8.190 nan 0.000 0.430 211 D N 1.402 121.778 120.400 -0.040 0.000 2.269 211 D HA 0.785 5.425 4.640 -0.000 0.000 0.244 211 D C -0.884 175.387 176.300 -0.048 0.000 0.992 211 D CA -0.107 53.868 54.000 -0.041 0.000 0.894 211 D CB 2.183 42.955 40.800 -0.047 0.000 1.248 211 D HN 0.679 nan 8.370 nan 0.000 0.468 212 V N 1.005 120.886 119.914 -0.054 0.000 2.709 212 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 212 V C -0.684 175.346 176.094 -0.107 0.000 1.062 212 V CA -0.818 61.439 62.300 -0.070 0.000 0.901 212 V CB 1.751 33.533 31.823 -0.069 0.000 1.003 212 V HN 0.695 nan 8.190 nan 0.000 0.425 213 C N 5.510 124.736 119.300 -0.124 0.000 2.446 213 C HA 0.729 5.189 4.460 -0.000 0.000 0.329 213 C C -0.533 174.320 174.990 -0.229 0.000 1.166 213 C CA -0.495 58.378 59.018 -0.241 0.000 1.341 213 C CB 0.647 28.338 27.740 -0.082 0.000 1.970 213 C HN 0.716 nan 8.230 nan 0.000 0.452 214 I N 3.891 124.268 120.570 -0.321 0.000 2.378 214 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 214 I C -0.028 175.984 176.117 -0.174 0.000 0.992 214 I CA -0.339 60.848 61.300 -0.189 0.000 1.154 214 I CB 0.931 38.846 38.000 -0.142 0.000 1.315 214 I HN 0.499 nan 8.210 nan 0.000 0.448 215 I N 5.965 126.503 120.570 -0.052 0.000 2.460 215 I HA 0.180 4.350 4.170 -0.000 0.000 0.277 215 I C 0.155 176.283 176.117 0.018 0.000 1.057 215 I CA -0.516 60.797 61.300 0.022 0.000 1.179 215 I CB 0.868 38.929 38.000 0.102 0.000 1.329 215 I HN 0.650 nan 8.210 nan 0.000 0.478 216 T N 1.269 115.828 114.554 0.008 0.000 2.932 216 T HA 0.020 4.370 4.350 -0.000 0.000 0.312 216 T C 0.953 175.673 174.700 0.033 0.000 1.071 216 T CA -0.454 61.653 62.100 0.013 0.000 1.128 216 T CB 2.353 71.224 68.868 0.005 0.000 0.984 216 T HN 0.294 nan 8.240 nan 0.000 0.549 217 V N 1.434 121.365 119.914 0.029 0.000 3.541 217 V HA 0.076 4.196 4.120 -0.000 0.000 0.267 217 V C 1.310 177.425 176.094 0.035 0.000 1.213 217 V CA 0.702 63.025 62.300 0.038 0.000 1.149 217 V CB -0.689 31.153 31.823 0.031 0.000 0.822 217 V HN 0.801 nan 8.190 nan 0.000 0.462 218 K N 1.935 122.351 120.400 0.027 0.000 2.862 218 K HA 0.223 4.543 4.320 -0.000 0.000 0.229 218 K C 0.083 176.699 176.600 0.026 0.000 1.107 218 K CA 0.790 57.091 56.287 0.023 0.000 1.222 218 K CB -0.139 32.370 32.500 0.015 0.000 1.067 218 K HN 0.832 nan 8.250 nan 0.000 0.464 219 D N -3.141 117.281 120.400 0.037 0.000 4.105 219 D HA -0.035 4.605 4.640 -0.000 0.000 0.275 219 D C 0.178 176.514 176.300 0.060 0.000 0.570 219 D CA 0.239 54.264 54.000 0.041 0.000 0.729 219 D CB -0.995 39.826 40.800 0.035 0.000 1.675 219 D HN 0.008 nan 8.370 nan 0.000 0.154 220 A N -0.004 122.859 122.820 0.071 0.000 2.748 220 A HA -0.239 4.081 4.320 -0.000 0.000 0.297 220 A C 0.424 178.088 177.584 0.133 0.000 1.508 220 A CA 1.846 53.946 52.037 0.105 0.000 0.799 220 A CB -1.565 17.493 19.000 0.097 0.000 1.011 220 A HN 0.724 nan 8.150 nan 0.000 0.500 221 Q N -1.145 118.726 119.800 0.120 0.000 2.423 221 Q HA 0.717 5.057 4.340 -0.000 0.000 0.278 221 Q C -1.312 174.795 176.000 0.178 0.000 1.097 221 Q CA -0.776 55.115 55.803 0.146 0.000 0.809 221 Q CB 1.674 30.473 28.738 0.103 0.000 1.391 221 Q HN 0.908 nan 8.270 nan 0.000 0.428 222 F N 2.756 122.729 119.950 0.037 0.000 2.444 222 F HA 0.630 5.157 4.527 -0.000 0.000 0.342 222 F C -1.040 174.772 175.800 0.020 0.000 1.121 222 F CA -0.436 57.579 58.000 0.025 0.000 0.997 222 F CB 1.275 40.291 39.000 0.027 0.000 1.130 222 F HN 0.458 nan 8.300 nan 0.000 0.454 223 K N 4.251 124.281 120.400 -0.618 0.000 2.400 223 K HA 0.540 4.860 4.320 -0.000 0.000 0.246 223 K C -1.405 174.843 176.600 -0.587 0.000 0.995 223 K CA -0.742 55.284 56.287 -0.435 0.000 0.840 223 K CB 1.479 33.858 32.500 -0.200 0.000 1.293 223 K HN 0.495 nan 8.250 nan 0.000 0.445 224 K N 1.780 122.001 120.400 -0.299 0.000 2.166 224 K HA 0.493 4.813 4.320 -0.000 0.000 0.245 224 K C -0.427 176.091 176.600 -0.135 0.000 0.967 224 K CA -0.610 55.550 56.287 -0.212 0.000 0.863 224 K CB 1.387 33.833 32.500 -0.090 0.000 1.107 224 K HN 0.609 nan 8.250 nan 0.000 0.436 225 I N 3.952 124.458 120.570 -0.106 0.000 2.404 225 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 225 I C -1.927 174.162 176.117 -0.047 0.000 0.992 225 I CA -2.124 59.134 61.300 -0.071 0.000 1.149 225 I CB 2.262 40.222 38.000 -0.068 0.000 1.315 225 I HN 0.307 nan 8.210 nan 0.000 0.446 226 P HA 0.181 nan 4.420 nan 0.000 0.276 226 P C -0.483 176.804 177.300 -0.021 0.000 1.244 226 P CA -0.311 62.775 63.100 -0.023 0.000 0.801 226 P CB 0.989 32.678 31.700 -0.019 0.000 1.006 227 V N 2.305 122.210 119.914 -0.016 0.000 2.901 227 V HA -0.077 4.043 4.120 -0.000 0.000 0.307 227 V C 1.482 177.567 176.094 -0.014 0.000 1.084 227 V CA 0.643 62.934 62.300 -0.014 0.000 1.184 227 V CB -0.686 31.131 31.823 -0.010 0.000 0.941 227 V HN 0.810 nan 8.190 nan 0.000 0.493 228 E N 0.571 120.762 120.200 -0.014 0.000 4.071 228 E HA -0.228 4.122 4.350 -0.000 0.000 0.355 228 E C 1.380 177.971 176.600 -0.014 0.000 0.653 228 E CA 1.231 57.624 56.400 -0.013 0.000 1.298 228 E CB -0.737 28.957 29.700 -0.010 0.000 1.712 228 E HN 0.913 nan 8.360 nan 0.000 0.416 229 E N 0.568 120.758 120.200 -0.017 0.000 2.046 229 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 229 E C 2.277 178.865 176.600 -0.021 0.000 0.982 229 E CA 0.733 57.121 56.400 -0.020 0.000 0.800 229 E CB -0.301 29.384 29.700 -0.025 0.000 0.756 229 E HN 0.444 nan 8.360 nan 0.000 0.449 230 I N 1.362 121.918 120.570 -0.022 0.000 2.087 230 I HA -0.371 3.799 4.170 -0.000 0.000 0.240 230 I C 2.672 178.779 176.117 -0.018 0.000 1.054 230 I CA 1.727 63.014 61.300 -0.022 0.000 1.311 230 I CB -0.332 37.655 38.000 -0.022 0.000 1.024 230 I HN 0.110 nan 8.210 nan 0.000 0.402 231 K N 1.482 121.872 120.400 -0.015 0.000 2.001 231 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 231 K C 1.945 178.538 176.600 -0.012 0.000 1.048 231 K CA 1.480 57.760 56.287 -0.013 0.000 0.932 231 K CB -0.062 32.431 32.500 -0.011 0.000 0.715 231 K HN 0.154 nan 8.250 nan 0.000 0.437 232 K N 0.549 120.941 120.400 -0.012 0.000 2.585 232 K HA -0.072 4.248 4.320 -0.000 0.000 0.194 232 K C 1.424 178.017 176.600 -0.012 0.000 1.037 232 K CA 0.536 56.816 56.287 -0.011 0.000 0.964 232 K CB 0.085 32.578 32.500 -0.011 0.000 0.787 232 K HN 0.233 nan 8.250 nan 0.000 0.488 233 L N -0.823 120.392 121.223 -0.013 0.000 2.717 233 L HA 0.173 4.513 4.340 -0.000 0.000 0.239 233 L C 1.597 178.460 176.870 -0.013 0.000 1.086 233 L CA -0.018 54.814 54.840 -0.014 0.000 0.897 233 L CB 0.284 42.334 42.059 -0.016 0.000 1.214 233 L HN 0.095 nan 8.230 nan 0.000 0.508 234 I N 0.324 120.886 120.570 -0.013 0.000 3.444 234 I HA -0.101 4.069 4.170 -0.000 0.000 0.287 234 I C 1.757 177.868 176.117 -0.010 0.000 1.302 234 I CA 0.443 61.736 61.300 -0.012 0.000 1.368 234 I CB 0.133 38.126 38.000 -0.013 0.000 1.048 234 I HN 0.281 nan 8.210 nan 0.000 0.487 235 E N 1.198 121.392 120.200 -0.010 0.000 2.060 235 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 235 E C 0.726 177.322 176.600 -0.008 0.000 0.974 235 E CA 0.496 56.891 56.400 -0.009 0.000 0.808 235 E CB -0.171 29.524 29.700 -0.008 0.000 0.768 235 E HN 0.411 nan 8.360 nan 0.000 0.453 236 K N 1.646 122.041 120.400 -0.008 0.000 2.307 236 K HA 0.075 4.395 4.320 -0.000 0.000 0.219 236 K C 0.420 177.016 176.600 -0.008 0.000 1.220 236 K CA -0.059 56.223 56.287 -0.008 0.000 1.208 236 K CB 0.187 32.682 32.500 -0.008 0.000 1.270 236 K HN -0.095 nan 8.250 nan 0.000 0.225 237 V N 0.239 120.148 119.914 -0.007 0.000 3.071 237 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 237 V C 0.985 177.075 176.094 -0.006 0.000 1.644 237 V CA 0.166 62.462 62.300 -0.007 0.000 1.090 237 V CB 0.406 32.224 31.823 -0.008 0.000 0.981 237 V HN 0.240 nan 8.190 nan 0.000 0.422 238 K N 1.959 122.355 120.400 -0.006 0.000 2.288 238 K HA -0.018 4.302 4.320 -0.000 0.000 0.201 238 K C 1.533 178.130 176.600 -0.005 0.000 1.048 238 K CA 0.860 57.144 56.287 -0.006 0.000 0.956 238 K CB -0.194 32.303 32.500 -0.005 0.000 0.746 238 K HN 0.650 nan 8.250 nan 0.000 0.461 239 K N -0.082 120.315 120.400 -0.005 0.000 2.469 239 K HA 0.157 4.477 4.320 -0.000 0.000 0.201 239 K C 0.465 177.062 176.600 -0.005 0.000 1.028 239 K CA 0.220 56.504 56.287 -0.005 0.000 1.170 239 K CB 0.404 32.901 32.500 -0.005 0.000 0.874 239 K HN -0.186 nan 8.250 nan 0.000 0.507 240 K N 0.639 121.036 120.400 -0.005 0.000 2.373 240 K HA 0.211 4.531 4.320 -0.000 0.000 0.200 240 K C 0.338 176.936 176.600 -0.004 0.000 1.054 240 K CA 0.125 56.410 56.287 -0.004 0.000 1.065 240 K CB 0.642 33.139 32.500 -0.005 0.000 0.886 240 K HN 0.167 nan 8.250 nan 0.000 0.546 241 L N 2.736 123.957 121.223 -0.004 0.000 2.783 241 L HA 0.227 4.567 4.340 -0.000 0.000 0.235 241 L C -1.200 175.668 176.870 -0.004 0.000 1.260 241 L CA -0.338 54.500 54.840 -0.004 0.000 1.184 241 L CB -0.603 41.453 42.059 -0.004 0.000 1.472 241 L HN 0.099 nan 8.230 nan 0.000 0.426 242 N N -0.061 118.637 118.700 -0.003 0.000 2.571 242 N HA 0.186 4.926 4.740 -0.000 0.000 0.286 242 N C 0.002 175.510 175.510 -0.003 0.000 1.138 242 N CA -0.870 52.178 53.050 -0.003 0.000 0.859 242 N CB 1.096 39.581 38.487 -0.003 0.000 1.414 242 N HN 0.379 nan 8.380 nan 0.000 0.529 243 E N -0.515 119.683 120.200 -0.002 0.000 3.146 243 E HA -0.397 3.953 4.350 -0.000 0.000 0.277 243 E C -0.912 175.686 176.600 -0.002 0.000 1.003 243 E CA 1.571 57.970 56.400 -0.002 0.000 0.861 243 E CB -1.347 28.351 29.700 -0.002 0.000 1.436 243 E HN 0.778 nan 8.360 nan 0.000 0.455 244 E N 0.000 120.199 120.200 -0.002 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 244 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440