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 1ly9_1_B DATA FIRST_RESID 8 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TVEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSSSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIAAASGPLP ALAPAP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.620 174.600 0.034 0.000 1.055 8 S CA 0.000 58.221 58.200 0.035 0.000 1.107 8 S CB 0.000 63.220 63.200 0.033 0.000 0.593 9 V N -1.380 118.561 119.914 0.044 0.000 2.925 9 V HA 0.913 5.033 4.120 -0.001 0.000 0.311 9 V C -0.735 175.377 176.094 0.030 0.000 1.104 9 V CA -0.516 61.806 62.300 0.037 0.000 0.954 9 V CB 1.690 33.541 31.823 0.048 0.000 1.022 9 V HN 1.049 nan 8.190 nan 0.000 0.427 10 T N 3.780 118.339 114.554 0.008 0.000 2.770 10 T HA 0.414 4.764 4.350 -0.001 0.000 0.297 10 T C 0.108 174.794 174.700 -0.023 0.000 0.997 10 T CA -0.109 61.979 62.100 -0.020 0.000 0.949 10 T CB 0.244 69.097 68.868 -0.026 0.000 0.941 10 T HN 1.020 nan 8.240 nan 0.000 0.457 11 c N 5.286 123.859 118.600 -0.046 0.000 2.700 11 c HA 0.140 4.710 4.570 -0.001 0.000 0.397 11 c C -0.271 173.789 174.090 -0.050 0.000 1.301 11 c CA -1.218 55.093 56.329 -0.029 0.000 2.219 11 c CB 0.243 42.736 42.510 -0.030 0.000 2.699 11 c HN 0.678 nan 8.230 nan 0.000 0.669 12 P HA -0.101 nan 4.420 nan 0.000 0.217 12 P C 1.434 178.709 177.300 -0.040 0.000 1.151 12 P CA 2.024 65.110 63.100 -0.024 0.000 0.849 12 P CB -0.038 31.657 31.700 -0.008 0.000 0.787 13 G N -2.205 106.559 108.800 -0.061 0.000 2.679 13 G HA2 0.167 4.127 3.960 -0.001 0.000 0.212 13 G HA3 0.167 4.127 3.960 -0.001 0.000 0.212 13 G C 1.147 175.983 174.900 -0.107 0.000 1.137 13 G CA 0.631 45.686 45.100 -0.074 0.000 0.787 13 G HN 0.466 nan 8.290 nan 0.000 0.534 14 G N -1.351 107.373 108.800 -0.126 0.000 2.179 14 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.220 14 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.220 14 G C 0.211 175.000 174.900 -0.185 0.000 0.990 14 G CA 0.098 45.125 45.100 -0.121 0.000 0.646 14 G HN 0.592 nan 8.290 nan 0.000 0.517 15 Q N 1.162 120.756 119.800 -0.344 0.000 2.293 15 Q HA 0.672 5.011 4.340 -0.001 0.000 0.251 15 Q C 0.250 176.043 176.000 -0.346 0.000 0.930 15 Q CA 0.151 55.645 55.803 -0.516 0.000 0.893 15 Q CB 1.475 29.403 28.738 -1.350 0.000 1.215 15 Q HN 0.231 nan 8.270 nan 0.000 0.425 16 S N 0.949 116.551 115.700 -0.162 0.000 2.541 16 S HA 0.702 5.171 4.470 -0.001 0.000 0.283 16 S C -0.271 174.400 174.600 0.118 0.000 1.196 16 S CA -0.611 57.578 58.200 -0.017 0.000 1.062 16 S CB 1.426 64.630 63.200 0.006 0.000 1.009 16 S HN 0.618 nan 8.310 nan 0.000 0.502 17 T N -0.224 114.425 114.554 0.158 0.000 2.792 17 T HA 0.372 4.721 4.350 -0.001 0.000 0.303 17 T C 0.886 175.667 174.700 0.135 0.000 1.310 17 T CA -0.199 62.038 62.100 0.227 0.000 1.007 17 T CB 0.971 70.069 68.868 0.384 0.000 1.335 17 T HN 0.506 nan 8.240 nan 0.000 0.504 18 S N 1.594 117.362 115.700 0.114 0.000 2.496 18 S HA 0.220 4.690 4.470 -0.001 0.000 0.224 18 S C 0.658 175.295 174.600 0.061 0.000 0.996 18 S CA -0.013 58.229 58.200 0.071 0.000 0.927 18 S CB -0.182 63.049 63.200 0.052 0.000 0.774 18 S HN 0.641 nan 8.310 nan 0.000 0.524 19 N N 0.520 119.267 118.700 0.079 0.000 2.308 19 N HA 0.187 4.926 4.740 -0.001 0.000 0.283 19 N C 0.614 176.177 175.510 0.088 0.000 1.105 19 N CA 0.443 53.531 53.050 0.064 0.000 0.840 19 N CB 2.180 40.692 38.487 0.041 0.000 1.633 19 N HN 0.130 nan 8.380 nan 0.000 0.476 20 S N 2.112 117.853 115.700 0.069 0.000 2.400 20 S HA -0.250 4.219 4.470 -0.001 0.000 0.232 20 S C 1.325 175.976 174.600 0.085 0.000 1.025 20 S CA 1.444 59.688 58.200 0.073 0.000 0.993 20 S CB -0.414 62.814 63.200 0.046 0.000 0.808 20 S HN 0.771 nan 8.310 nan 0.000 0.478 21 Q N -0.272 119.575 119.800 0.079 0.000 2.515 21 Q HA 0.118 4.457 4.340 -0.001 0.000 0.212 21 Q C 1.610 177.722 176.000 0.186 0.000 0.970 21 Q CA 0.898 56.757 55.803 0.094 0.000 0.941 21 Q CB -0.796 27.985 28.738 0.072 0.000 0.998 21 Q HN 0.640 nan 8.270 nan 0.000 0.518 22 c N -0.510 118.213 118.600 0.206 0.000 2.533 22 c HA 0.080 4.650 4.570 -0.001 0.000 0.272 22 c C 2.656 176.913 174.090 0.279 0.000 1.371 22 c CA -0.415 56.093 56.329 0.300 0.000 1.758 22 c CB -0.825 41.801 42.510 0.194 0.000 1.972 22 c HN 0.728 nan 8.230 nan 0.000 0.522 23 c N 0.295 119.053 118.600 0.264 0.000 2.391 23 c HA -0.160 4.409 4.570 -0.001 0.000 0.276 23 c C 2.790 176.993 174.090 0.188 0.000 1.217 23 c CA 1.740 58.264 56.329 0.325 0.000 1.766 23 c CB -1.476 41.144 42.510 0.184 0.000 2.046 23 c HN 0.546 nan 8.230 nan 0.000 0.475 24 V N -0.659 119.229 119.914 -0.042 0.000 2.594 24 V HA -0.220 3.899 4.120 -0.001 0.000 0.253 24 V C 1.869 177.701 176.094 -0.438 0.000 1.069 24 V CA 1.944 64.087 62.300 -0.262 0.000 1.082 24 V CB -0.446 31.108 31.823 -0.447 0.000 0.680 24 V HN 0.793 nan 8.190 nan 0.000 0.469 25 W N -1.006 120.146 121.300 -0.248 0.000 2.465 25 W HA -0.014 4.645 4.660 -0.001 0.000 0.268 25 W C 2.088 178.367 176.519 -0.402 0.000 1.242 25 W CA 0.683 57.703 57.345 -0.542 0.000 1.248 25 W CB -0.519 28.549 29.460 -0.654 0.000 1.118 25 W HN 0.261 nan 8.180 nan 0.000 0.587 26 F N 0.430 120.421 119.950 0.068 0.000 2.234 26 F HA -0.188 4.339 4.527 -0.001 0.000 0.299 26 F C 2.017 177.827 175.800 0.017 0.000 1.087 26 F CA 1.190 59.242 58.000 0.087 0.000 1.340 26 F CB -0.378 38.665 39.000 0.072 0.000 1.031 26 F HN -0.162 nan 8.300 nan 0.000 0.500 27 D N -0.161 120.288 120.400 0.080 0.000 2.149 27 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 27 D C 2.504 178.674 176.300 -0.216 0.000 0.972 27 D CA 1.087 55.078 54.000 -0.014 0.000 0.835 27 D CB -0.460 40.333 40.800 -0.012 0.000 0.966 27 D HN 0.110 nan 8.370 nan 0.000 0.476 28 V N 1.585 121.225 119.914 -0.456 0.000 2.358 28 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 28 V C 2.518 178.604 176.094 -0.013 0.000 1.047 28 V CA 0.986 62.960 62.300 -0.544 0.000 1.035 28 V CB -0.493 30.971 31.823 -0.598 0.000 0.658 28 V HN 0.113 nan 8.190 nan 0.000 0.452 29 L N 0.572 121.915 121.223 0.199 0.000 1.989 29 L HA -0.229 4.111 4.340 -0.001 0.000 0.211 29 L C 2.239 179.235 176.870 0.209 0.000 1.071 29 L CA 2.392 57.445 54.840 0.355 0.000 0.749 29 L CB -1.046 41.230 42.059 0.362 0.000 0.890 29 L HN 0.370 nan 8.230 nan 0.000 0.431 30 D N -0.951 119.547 120.400 0.163 0.000 2.149 30 D HA -0.246 4.394 4.640 -0.001 0.000 0.198 30 D C 1.729 178.109 176.300 0.133 0.000 0.990 30 D CA 1.402 55.486 54.000 0.140 0.000 0.839 30 D CB 0.004 40.879 40.800 0.125 0.000 0.948 30 D HN 0.528 nan 8.370 nan 0.000 0.460 31 D N 0.291 120.764 120.400 0.121 0.000 2.084 31 D HA -0.116 4.524 4.640 -0.001 0.000 0.196 31 D C 2.584 178.976 176.300 0.153 0.000 0.985 31 D CA 0.589 54.676 54.000 0.145 0.000 0.826 31 D CB -0.307 40.609 40.800 0.194 0.000 0.978 31 D HN 0.259 nan 8.370 nan 0.000 0.456 32 L N 0.345 121.664 121.223 0.161 0.000 2.017 32 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 32 L C 2.741 179.785 176.870 0.290 0.000 1.073 32 L CA 1.016 55.968 54.840 0.186 0.000 0.745 32 L CB -0.502 41.682 42.059 0.208 0.000 0.894 32 L HN 0.071 nan 8.230 nan 0.000 0.432 33 Q N -0.585 119.392 119.800 0.294 0.000 2.170 33 Q HA -0.150 4.189 4.340 -0.001 0.000 0.203 33 Q C 2.193 178.315 176.000 0.202 0.000 0.976 33 Q CA 1.930 57.900 55.803 0.279 0.000 0.858 33 Q CB -0.490 28.353 28.738 0.176 0.000 0.907 33 Q HN 0.517 nan 8.270 nan 0.000 0.433 34 T N 1.176 115.825 114.554 0.158 0.000 2.894 34 T HA 0.014 4.364 4.350 -0.001 0.000 0.258 34 T C 1.479 176.240 174.700 0.102 0.000 1.043 34 T CA 0.947 63.116 62.100 0.115 0.000 1.141 34 T CB 0.099 69.026 68.868 0.098 0.000 0.873 34 T HN 0.255 nan 8.240 nan 0.000 0.449 35 N N 0.083 118.851 118.700 0.113 0.000 2.517 35 N HA 0.165 4.905 4.740 -0.001 0.000 0.202 35 N C 1.596 177.145 175.510 0.066 0.000 1.042 35 N CA 0.313 53.414 53.050 0.086 0.000 0.952 35 N CB -0.588 37.956 38.487 0.094 0.000 1.211 35 N HN 0.218 nan 8.380 nan 0.000 0.458 36 F N 1.529 121.424 119.950 -0.091 0.000 2.095 36 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 36 F C 1.429 177.055 175.800 -0.289 0.000 1.104 36 F CA 1.573 59.428 58.000 -0.243 0.000 1.232 36 F CB -0.194 38.561 39.000 -0.408 0.000 0.987 36 F HN 0.058 nan 8.300 nan 0.000 0.475 37 Y N 0.470 120.835 120.300 0.109 0.000 2.470 37 Y HA 0.140 4.690 4.550 -0.001 0.000 0.284 37 Y C 0.523 176.410 175.900 -0.022 0.000 1.188 37 Y CA -0.272 57.830 58.100 0.002 0.000 1.269 37 Y CB -0.519 37.997 38.460 0.094 0.000 1.094 37 Y HN 0.113 nan 8.280 nan 0.000 0.518 38 Q N 0.406 120.253 119.800 0.077 0.000 2.416 38 Q HA -0.248 4.091 4.340 -0.001 0.000 0.319 38 Q C 0.855 176.896 176.000 0.069 0.000 1.318 38 Q CA 0.870 56.703 55.803 0.050 0.000 0.915 38 Q CB -1.784 26.959 28.738 0.008 0.000 1.184 38 Q HN 0.785 nan 8.270 nan 0.000 0.444 39 G N -0.796 108.061 108.800 0.096 0.000 2.392 39 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.215 39 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.215 39 G C 0.132 175.076 174.900 0.073 0.000 1.097 39 G CA -0.192 44.953 45.100 0.076 0.000 0.840 39 G HN 0.770 nan 8.290 nan 0.000 0.492 40 S N -1.462 114.303 115.700 0.108 0.000 3.614 40 S HA -0.201 4.269 4.470 -0.001 0.000 0.360 40 S C 0.843 175.443 174.600 -0.001 0.000 1.023 40 S CA 1.978 60.207 58.200 0.049 0.000 1.114 40 S CB -0.725 62.486 63.200 0.019 0.000 0.907 40 S HN 1.050 nan 8.310 nan 0.000 0.470 41 K N -0.042 120.378 120.400 0.033 0.000 2.087 41 K HA 0.520 4.839 4.320 -0.001 0.000 0.255 41 K C 0.275 176.852 176.600 -0.040 0.000 0.988 41 K CA -0.583 55.705 56.287 0.002 0.000 0.915 41 K CB 1.244 33.759 32.500 0.025 0.000 1.043 41 K HN 0.304 nan 8.250 nan 0.000 0.457 42 c N 3.385 121.958 118.600 -0.045 0.000 2.250 42 c HA 0.291 4.861 4.570 -0.001 0.000 0.380 42 c C -0.246 173.830 174.090 -0.024 0.000 1.075 42 c CA -0.137 56.156 56.329 -0.060 0.000 1.577 42 c CB -1.846 40.626 42.510 -0.063 0.000 1.608 42 c HN 0.751 nan 8.230 nan 0.000 0.477 43 E N 0.709 120.908 120.200 -0.002 0.000 2.646 43 E HA 0.249 4.598 4.350 -0.001 0.000 0.181 43 E C 0.988 177.587 176.600 -0.002 0.000 0.715 43 E CA -0.481 55.917 56.400 -0.004 0.000 1.031 43 E CB 0.192 29.890 29.700 -0.003 0.000 1.878 43 E HN 0.213 nan 8.360 nan 0.000 0.370 44 S N 0.578 116.267 115.700 -0.018 0.000 2.368 44 S HA -0.119 4.351 4.470 -0.001 0.000 0.226 44 S C -1.001 173.587 174.600 -0.020 0.000 1.044 44 S CA 2.209 60.392 58.200 -0.029 0.000 1.062 44 S CB -1.144 62.037 63.200 -0.033 0.000 0.931 44 S HN 0.194 nan 8.310 nan 0.000 0.440 45 P HA -0.067 nan 4.420 nan 0.000 0.216 45 P C 1.540 178.962 177.300 0.203 0.000 1.150 45 P CA 0.987 64.016 63.100 -0.118 0.000 0.843 45 P CB -0.109 31.289 31.700 -0.503 0.000 0.787 46 V N -0.221 119.853 119.914 0.267 0.000 2.358 46 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 46 V C 2.417 178.590 176.094 0.132 0.000 1.047 46 V CA 1.752 64.204 62.300 0.253 0.000 1.035 46 V CB -0.960 30.888 31.823 0.041 0.000 0.658 46 V HN 0.096 nan 8.190 nan 0.000 0.452 47 R N -0.012 120.526 120.500 0.063 0.000 2.092 47 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 47 R C 2.391 178.711 176.300 0.032 0.000 1.119 47 R CA 0.866 56.979 56.100 0.021 0.000 0.970 47 R CB -0.308 29.976 30.300 -0.027 0.000 0.864 47 R HN 0.391 nan 8.270 nan 0.000 0.440 48 K N 0.850 121.280 120.400 0.050 0.000 2.057 48 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 48 K C 2.006 178.660 176.600 0.089 0.000 1.050 48 K CA 0.711 57.029 56.287 0.052 0.000 0.935 48 K CB -0.291 32.245 32.500 0.060 0.000 0.715 48 K HN 0.144 nan 8.250 nan 0.000 0.439 49 I N 1.454 122.127 120.570 0.171 0.000 2.493 49 I HA -0.184 3.985 4.170 -0.001 0.000 0.254 49 I C 1.991 178.174 176.117 0.112 0.000 1.160 49 I CA 0.926 62.332 61.300 0.177 0.000 1.445 49 I CB -0.415 37.757 38.000 0.287 0.000 1.086 49 I HN 0.095 nan 8.210 nan 0.000 0.433 50 L N -0.352 120.929 121.223 0.095 0.000 2.156 50 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 50 L C 2.593 179.508 176.870 0.074 0.000 1.095 50 L CA 0.771 55.661 54.840 0.085 0.000 0.770 50 L CB -0.400 41.703 42.059 0.074 0.000 0.914 50 L HN 0.131 nan 8.230 nan 0.000 0.439 51 R N -0.130 120.376 120.500 0.009 0.000 2.115 51 R HA -0.045 4.295 4.340 -0.001 0.000 0.226 51 R C 2.230 178.387 176.300 -0.239 0.000 1.100 51 R CA 1.048 57.067 56.100 -0.135 0.000 0.980 51 R CB -0.143 30.034 30.300 -0.204 0.000 0.875 51 R HN 0.326 nan 8.270 nan 0.000 0.445 52 I N -0.157 120.373 120.570 -0.068 0.000 2.252 52 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 52 I C 2.429 178.597 176.117 0.084 0.000 1.102 52 I CA 0.901 62.201 61.300 0.001 0.000 1.385 52 I CB -0.269 37.756 38.000 0.041 0.000 1.064 52 I HN 0.029 nan 8.210 nan 0.000 0.414 53 V N 0.903 120.884 119.914 0.111 0.000 2.343 53 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 53 V C 2.269 178.499 176.094 0.227 0.000 1.051 53 V CA 1.948 64.337 62.300 0.147 0.000 1.036 53 V CB -0.302 31.594 31.823 0.122 0.000 0.654 53 V HN 0.430 nan 8.190 nan 0.000 0.451 54 F N 0.430 120.430 119.950 0.083 0.000 2.102 54 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 54 F C 2.360 178.320 175.800 0.268 0.000 1.105 54 F CA 2.224 60.309 58.000 0.142 0.000 1.239 54 F CB -0.335 38.746 39.000 0.136 0.000 0.991 54 F HN 0.334 nan 8.300 nan 0.000 0.474 55 H N -1.426 117.593 119.070 -0.085 0.000 2.457 55 H HA -0.167 4.389 4.556 -0.000 0.000 0.294 55 H C 1.441 176.746 175.328 -0.038 0.000 1.064 55 H CA 0.902 56.847 56.048 -0.172 0.000 1.330 55 H CB -0.067 29.677 29.762 -0.031 0.000 1.395 55 H HN 0.376 nan 8.280 nan 0.000 0.541 56 D N 0.622 121.121 120.400 0.165 0.000 2.120 56 D HA -0.049 4.591 4.640 -0.001 0.000 0.202 56 D C 2.333 178.725 176.300 0.153 0.000 0.972 56 D CA 1.087 55.181 54.000 0.156 0.000 0.837 56 D CB -0.078 40.815 40.800 0.156 0.000 0.989 56 D HN 0.259 nan 8.370 nan 0.000 0.469 57 A N 0.083 122.999 122.820 0.160 0.000 1.930 57 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 57 A C 2.147 179.839 177.584 0.180 0.000 1.175 57 A CA 0.821 52.964 52.037 0.177 0.000 0.627 57 A CB -0.693 18.435 19.000 0.213 0.000 0.815 57 A HN 0.355 nan 8.150 nan 0.000 0.443 58 I N 0.329 120.963 120.570 0.106 0.000 3.176 58 I HA 0.007 4.176 4.170 -0.001 0.000 0.275 58 I C 1.502 177.667 176.117 0.080 0.000 1.298 58 I CA 0.344 61.696 61.300 0.086 0.000 1.445 58 I CB -0.377 37.507 38.000 -0.194 0.000 1.075 58 I HN 0.172 nan 8.210 nan 0.000 0.482 59 G N 0.675 109.528 108.800 0.088 0.000 3.213 59 G HA2 0.250 4.210 3.960 -0.001 0.000 0.263 59 G HA3 0.250 4.210 3.960 -0.001 0.000 0.263 59 G C -0.800 174.179 174.900 0.133 0.000 0.829 59 G CA -0.103 45.041 45.100 0.073 0.000 1.983 59 G HN 0.164 nan 8.290 nan 0.000 0.616 60 F N 1.382 121.291 119.950 -0.068 0.000 2.630 60 F HA 0.603 5.130 4.527 0.000 0.000 0.325 60 F C -0.815 174.927 175.800 -0.096 0.000 1.184 60 F CA -1.224 56.715 58.000 -0.102 0.000 1.011 60 F CB 2.256 41.230 39.000 -0.043 0.000 1.268 60 F HN 0.082 nan 8.300 nan 0.000 0.480 61 S N 7.721 123.000 115.700 -0.701 0.000 2.721 61 S HA 0.445 4.915 4.470 -0.001 0.000 0.264 61 S C -2.469 171.775 174.600 -0.593 0.000 1.161 61 S CA -1.156 56.727 58.200 -0.528 0.000 1.113 61 S CB 1.418 64.444 63.200 -0.290 0.000 1.079 61 S HN 0.439 nan 8.310 nan 0.000 0.479 62 P HA 0.007 nan 4.420 nan 0.000 0.218 62 P C 1.425 178.587 177.300 -0.230 0.000 1.149 62 P CA 1.124 63.989 63.100 -0.393 0.000 0.817 62 P CB 0.174 31.716 31.700 -0.263 0.000 0.785 63 A N -0.753 121.955 122.820 -0.186 0.000 1.933 63 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 63 A C 2.183 179.695 177.584 -0.119 0.000 1.175 63 A CA 1.285 53.250 52.037 -0.121 0.000 0.628 63 A CB -1.569 17.376 19.000 -0.091 0.000 0.814 63 A HN 0.125 nan 8.150 nan 0.000 0.444 64 L N -0.787 120.343 121.223 -0.155 0.000 2.056 64 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 64 L C 2.787 179.588 176.870 -0.116 0.000 1.078 64 L CA 1.734 56.495 54.840 -0.131 0.000 0.749 64 L CB -0.648 41.314 42.059 -0.162 0.000 0.901 64 L HN 0.374 nan 8.230 nan 0.000 0.433 65 T N -0.165 114.294 114.554 -0.157 0.000 2.746 65 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 65 T C 1.931 176.590 174.700 -0.070 0.000 1.039 65 T CA 1.328 63.361 62.100 -0.111 0.000 1.142 65 T CB -0.257 68.521 68.868 -0.150 0.000 0.866 65 T HN 0.452 nan 8.240 nan 0.000 0.444 66 A N 1.372 124.144 122.820 -0.079 0.000 1.972 66 A HA 0.232 4.552 4.320 -0.001 0.000 0.219 66 A C 2.452 180.012 177.584 -0.040 0.000 1.169 66 A CA 1.545 53.550 52.037 -0.053 0.000 0.635 66 A CB -0.834 18.133 19.000 -0.056 0.000 0.810 66 A HN 0.510 nan 8.150 nan 0.000 0.446 67 A N -1.668 121.125 122.820 -0.045 0.000 2.235 67 A HA 0.401 4.720 4.320 -0.001 0.000 0.208 67 A C 1.682 179.253 177.584 -0.022 0.000 1.172 67 A CA 1.185 53.202 52.037 -0.033 0.000 0.786 67 A CB -1.024 17.954 19.000 -0.037 0.000 0.804 67 A HN 1.908 nan 8.150 nan 0.000 0.479 68 G N -1.408 107.381 108.800 -0.020 0.000 2.132 68 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.228 68 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.228 68 G C -0.185 174.720 174.900 0.009 0.000 1.000 68 G CA 0.240 45.337 45.100 -0.004 0.000 0.693 68 G HN 0.559 nan 8.290 nan 0.000 0.515 69 Q N -0.953 118.850 119.800 0.005 0.000 2.416 69 Q HA 0.638 4.978 4.340 -0.001 0.000 0.279 69 Q C -0.438 175.603 176.000 0.069 0.000 1.101 69 Q CA -1.214 54.609 55.803 0.034 0.000 0.830 69 Q CB 1.567 30.308 28.738 0.005 0.000 1.402 69 Q HN 0.337 nan 8.270 nan 0.000 0.445 70 F N 0.900 120.825 119.950 -0.042 0.000 2.504 70 F HA 0.345 4.871 4.527 -0.001 0.000 0.369 70 F C 1.052 176.818 175.800 -0.058 0.000 1.082 70 F CA 0.115 58.089 58.000 -0.042 0.000 1.216 70 F CB 0.770 39.755 39.000 -0.026 0.000 1.108 70 F HN 0.660 nan 8.300 nan 0.000 0.554 71 G N 3.025 111.414 108.800 -0.684 0.000 2.986 71 G HA2 0.432 4.391 3.960 -0.001 0.000 0.213 71 G HA3 0.432 4.391 3.960 -0.001 0.000 0.213 71 G C 0.465 174.899 174.900 -0.778 0.000 1.156 71 G CA 0.265 44.988 45.100 -0.628 0.000 0.763 71 G HN 1.419 nan 8.290 nan 0.000 0.547 72 G N -1.963 105.946 108.800 -1.485 0.000 2.587 72 G HA2 0.365 4.324 3.960 -0.001 0.000 0.686 72 G HA3 0.365 4.324 3.960 -0.001 0.000 0.686 72 G C 0.453 175.170 174.900 -0.305 0.000 1.236 72 G CA -0.217 44.408 45.100 -0.792 0.000 0.820 72 G HN 0.909 nan 8.290 nan 0.000 0.645 73 G N -0.121 108.726 108.800 0.079 0.000 3.434 73 G HA2 0.650 4.609 3.960 -0.001 0.000 0.258 73 G HA3 0.650 4.609 3.960 -0.001 0.000 0.258 73 G C 1.550 176.502 174.900 0.088 0.000 1.128 73 G CA 1.586 46.776 45.100 0.149 0.000 0.792 73 G HN 2.572 nan 8.290 nan 0.000 0.539 74 G N 0.337 109.242 108.800 0.176 0.000 2.550 74 G HA2 0.077 4.036 3.960 -0.001 0.000 0.277 74 G HA3 0.077 4.036 3.960 -0.001 0.000 0.277 74 G C 0.892 175.904 174.900 0.187 0.000 1.190 74 G CA 0.204 45.360 45.100 0.093 0.000 0.971 74 G HN 1.377 nan 8.290 nan 0.000 0.559 75 A N 1.095 124.065 122.820 0.250 0.000 3.077 75 A HA 0.498 4.817 4.320 -0.001 0.000 0.255 75 A C 1.120 178.971 177.584 0.446 0.000 1.728 75 A CA 1.282 53.497 52.037 0.297 0.000 1.383 75 A CB -0.655 18.471 19.000 0.211 0.000 1.097 75 A HN 1.002 nan 8.150 nan 0.000 0.634 76 D N -0.848 119.803 120.400 0.418 0.000 2.363 76 D HA 0.233 4.873 4.640 -0.001 0.000 0.214 76 D C 1.076 177.572 176.300 0.327 0.000 1.093 76 D CA 0.419 54.694 54.000 0.457 0.000 0.837 76 D CB -0.351 40.692 40.800 0.405 0.000 0.948 76 D HN 0.718 nan 8.370 nan 0.000 0.507 77 G N 0.938 109.900 108.800 0.269 0.000 2.153 77 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.252 77 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.252 77 G C 1.232 176.254 174.900 0.203 0.000 0.994 77 G CA 1.003 46.251 45.100 0.247 0.000 0.698 77 G HN 0.644 nan 8.290 nan 0.000 0.521 78 S N -0.416 115.422 115.700 0.230 0.000 2.400 78 S HA -0.050 4.420 4.470 -0.001 0.000 0.232 78 S C 2.205 176.893 174.600 0.148 0.000 1.025 78 S CA 1.341 59.694 58.200 0.255 0.000 0.993 78 S CB -0.193 63.196 63.200 0.314 0.000 0.808 78 S HN 0.905 nan 8.310 nan 0.000 0.478 79 I N 0.490 121.120 120.570 0.100 0.000 2.567 79 I HA -0.082 4.087 4.170 -0.001 0.000 0.257 79 I C 1.764 177.840 176.117 -0.068 0.000 1.184 79 I CA 1.199 62.520 61.300 0.035 0.000 1.451 79 I CB -0.031 38.008 38.000 0.064 0.000 1.089 79 I HN 0.372 nan 8.210 nan 0.000 0.441 80 I N -0.388 120.087 120.570 -0.159 0.000 2.899 80 I HA 0.002 4.171 4.170 -0.001 0.000 0.257 80 I C 2.614 178.448 176.117 -0.471 0.000 1.115 80 I CA 0.814 61.868 61.300 -0.409 0.000 1.451 80 I CB -0.603 36.929 38.000 -0.781 0.000 1.251 80 I HN 0.069 nan 8.210 nan 0.000 0.456 81 A N 0.364 122.948 122.820 -0.392 0.000 1.948 81 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 81 A C 1.475 178.760 177.584 -0.498 0.000 1.177 81 A CA 1.632 53.477 52.037 -0.319 0.000 0.636 81 A CB -0.634 18.274 19.000 -0.154 0.000 0.815 81 A HN 0.500 nan 8.150 nan 0.000 0.449 82 H N -0.719 118.335 119.070 -0.026 0.000 2.528 82 H HA 0.197 4.753 4.556 -0.000 0.000 0.256 82 H C 1.620 176.897 175.328 -0.085 0.000 1.204 82 H CA 0.498 56.528 56.048 -0.030 0.000 0.955 82 H CB 0.014 29.781 29.762 0.009 0.000 1.817 82 H HN 0.650 nan 8.280 nan 0.000 0.579 83 S N 0.548 116.212 115.700 -0.061 0.000 2.402 83 S HA -0.268 4.202 4.470 -0.001 0.000 0.233 83 S C 1.757 176.303 174.600 -0.091 0.000 1.030 83 S CA 1.527 59.672 58.200 -0.092 0.000 1.003 83 S CB -0.501 62.631 63.200 -0.113 0.000 0.813 83 S HN 0.740 nan 8.310 nan 0.000 0.477 84 N N 1.577 120.245 118.700 -0.053 0.000 2.205 84 N HA -0.103 4.637 4.740 -0.001 0.000 0.186 84 N C 1.840 177.302 175.510 -0.081 0.000 1.015 84 N CA 1.529 54.550 53.050 -0.047 0.000 0.862 84 N CB -0.491 37.989 38.487 -0.011 0.000 0.986 84 N HN 0.492 nan 8.380 nan 0.000 0.429 85 I N 0.739 121.249 120.570 -0.100 0.000 2.499 85 I HA -0.067 4.103 4.170 -0.001 0.000 0.243 85 I C 2.253 178.042 176.117 -0.546 0.000 1.085 85 I CA 0.666 61.855 61.300 -0.184 0.000 1.422 85 I CB -0.216 37.734 38.000 -0.084 0.000 1.165 85 I HN 0.097 nan 8.210 nan 0.000 0.440 86 E N 0.747 120.589 120.200 -0.596 0.000 2.110 86 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 86 E C 1.884 178.049 176.600 -0.724 0.000 0.988 86 E CA 1.011 56.785 56.400 -1.043 0.000 0.804 86 E CB -0.022 29.451 29.700 -0.378 0.000 0.745 86 E HN 0.211 nan 8.360 nan 0.000 0.458 87 L N 0.236 121.257 121.223 -0.337 0.000 2.549 87 L HA -0.034 4.306 4.340 -0.001 0.000 0.229 87 L C 1.890 178.682 176.870 -0.130 0.000 1.158 87 L CA 0.834 55.578 54.840 -0.159 0.000 0.842 87 L CB -0.483 41.522 42.059 -0.089 0.000 0.952 87 L HN 0.023 nan 8.230 nan 0.000 0.452 88 A N -1.709 120.975 122.820 -0.227 0.000 2.132 88 A HA 0.046 4.365 4.320 -0.001 0.000 0.213 88 A C 0.629 178.266 177.584 0.089 0.000 1.154 88 A CA -0.110 51.884 52.037 -0.071 0.000 0.753 88 A CB -0.417 18.546 19.000 -0.062 0.000 0.826 88 A HN 0.152 nan 8.150 nan 0.000 0.469 89 F N 0.095 120.058 119.950 0.022 0.000 2.538 89 F HA 0.272 4.799 4.527 -0.000 0.000 0.371 89 F C -1.392 174.418 175.800 0.016 0.000 1.087 89 F CA -2.169 55.837 58.000 0.010 0.000 1.250 89 F CB -0.114 38.884 39.000 -0.004 0.000 1.110 89 F HN 0.005 nan 8.300 nan 0.000 0.570 90 P HA -0.167 nan 4.420 nan 0.000 0.218 90 P C 1.318 178.691 177.300 0.122 0.000 1.148 90 P CA 2.012 65.183 63.100 0.119 0.000 0.822 90 P CB 0.157 31.901 31.700 0.074 0.000 0.784 91 A N -0.654 122.239 122.820 0.121 0.000 2.121 91 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 91 A C 1.655 179.357 177.584 0.196 0.000 1.154 91 A CA 1.323 53.415 52.037 0.092 0.000 0.679 91 A CB -0.917 18.046 19.000 -0.063 0.000 0.795 91 A HN 0.147 nan 8.150 nan 0.000 0.458 92 N N 0.457 119.286 118.700 0.214 0.000 2.279 92 N HA 0.136 4.876 4.740 -0.001 0.000 0.226 92 N C 0.566 176.164 175.510 0.146 0.000 1.126 92 N CA 0.485 53.678 53.050 0.239 0.000 0.846 92 N CB 0.349 38.953 38.487 0.195 0.000 1.050 92 N HN 0.382 nan 8.380 nan 0.000 0.502 93 G N -0.965 107.912 108.800 0.129 0.000 2.544 93 G HA2 0.374 4.334 3.960 -0.001 0.000 0.242 93 G HA3 0.374 4.334 3.960 -0.001 0.000 0.242 93 G C 1.014 175.962 174.900 0.079 0.000 1.247 93 G CA 0.271 45.424 45.100 0.089 0.000 0.840 93 G HN 0.244 nan 8.290 nan 0.000 0.578 94 G N 0.004 108.842 108.800 0.064 0.000 2.153 94 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.252 94 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.252 94 G C 0.770 175.700 174.900 0.049 0.000 0.994 94 G CA 0.617 45.753 45.100 0.060 0.000 0.698 94 G HN 0.780 nan 8.290 nan 0.000 0.521 95 L N -0.272 120.980 121.223 0.047 0.000 2.858 95 L HA 0.152 4.492 4.340 -0.001 0.000 0.251 95 L C 2.582 179.471 176.870 0.032 0.000 1.149 95 L CA 0.703 55.568 54.840 0.042 0.000 0.955 95 L CB -0.099 41.987 42.059 0.046 0.000 1.289 95 L HN 0.194 nan 8.230 nan 0.000 0.542 96 T N 0.014 114.582 114.554 0.024 0.000 2.607 96 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 96 T C 1.344 176.054 174.700 0.016 0.000 1.049 96 T CA 2.003 64.110 62.100 0.011 0.000 1.162 96 T CB -0.162 68.710 68.868 0.008 0.000 0.863 96 T HN 0.299 nan 8.240 nan 0.000 0.424 97 D N 0.728 121.142 120.400 0.024 0.000 2.149 97 D HA -0.074 4.566 4.640 -0.001 0.000 0.198 97 D C 2.336 178.668 176.300 0.054 0.000 0.990 97 D CA 1.301 55.318 54.000 0.028 0.000 0.839 97 D CB -0.601 40.210 40.800 0.018 0.000 0.948 97 D HN 0.371 nan 8.370 nan 0.000 0.460 98 T N 0.671 115.268 114.554 0.071 0.000 2.746 98 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 98 T C 2.298 177.081 174.700 0.139 0.000 1.039 98 T CA 0.585 62.778 62.100 0.154 0.000 1.142 98 T CB -0.322 68.637 68.868 0.153 0.000 0.866 98 T HN -0.024 nan 8.240 nan 0.000 0.444 99 V N 1.693 121.640 119.914 0.054 0.000 2.343 99 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 99 V C 2.701 178.775 176.094 -0.033 0.000 1.051 99 V CA 1.572 63.864 62.300 -0.012 0.000 1.036 99 V CB -0.470 31.327 31.823 -0.043 0.000 0.654 99 V HN 0.416 nan 8.190 nan 0.000 0.451 100 E N 0.159 120.357 120.200 -0.005 0.000 2.106 100 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 100 E C 2.348 178.965 176.600 0.029 0.000 0.984 100 E CA 1.413 57.810 56.400 -0.004 0.000 0.806 100 E CB -0.501 29.202 29.700 0.005 0.000 0.750 100 E HN 0.579 nan 8.360 nan 0.000 0.458 101 A N 1.114 123.982 122.820 0.080 0.000 1.902 101 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 101 A C 2.365 179.997 177.584 0.079 0.000 1.181 101 A CA 1.030 53.147 52.037 0.133 0.000 0.623 101 A CB -0.663 18.507 19.000 0.283 0.000 0.818 101 A HN 0.183 nan 8.150 nan 0.000 0.443 102 L N -1.134 120.096 121.223 0.012 0.000 2.141 102 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 102 L C 2.745 179.640 176.870 0.042 0.000 1.094 102 L CA 1.354 56.150 54.840 -0.073 0.000 0.763 102 L CB -0.425 41.559 42.059 -0.126 0.000 0.908 102 L HN 0.463 nan 8.230 nan 0.000 0.437 103 R N 0.571 121.075 120.500 0.006 0.000 2.073 103 R HA -0.193 4.146 4.340 -0.001 0.000 0.234 103 R C 2.343 178.760 176.300 0.195 0.000 1.134 103 R CA 1.568 57.710 56.100 0.071 0.000 0.952 103 R CB -0.252 30.004 30.300 -0.073 0.000 0.850 103 R HN 0.321 nan 8.270 nan 0.000 0.433 104 A N 0.394 123.273 122.820 0.099 0.000 1.908 104 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 104 A C 2.295 179.925 177.584 0.077 0.000 1.181 104 A CA 1.737 53.819 52.037 0.075 0.000 0.627 104 A CB -0.624 18.406 19.000 0.050 0.000 0.818 104 A HN 0.247 nan 8.150 nan 0.000 0.445 105 V N -0.086 119.887 119.914 0.098 0.000 2.343 105 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 105 V C 2.786 178.978 176.094 0.163 0.000 1.051 105 V CA 1.948 64.331 62.300 0.139 0.000 1.036 105 V CB -1.473 30.410 31.823 0.100 0.000 0.654 105 V HN 0.623 nan 8.190 nan 0.000 0.451 106 G N -0.052 108.851 108.800 0.171 0.000 2.421 106 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 106 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 106 G C 1.570 176.447 174.900 -0.037 0.000 1.171 106 G CA 1.027 46.184 45.100 0.096 0.000 0.775 106 G HN 0.473 nan 8.290 nan 0.000 0.543 107 I N 1.170 121.752 120.570 0.021 0.000 2.142 107 I HA -0.193 3.977 4.170 -0.001 0.000 0.240 107 I C 2.424 178.487 176.117 -0.090 0.000 1.078 107 I CA 1.033 62.307 61.300 -0.043 0.000 1.343 107 I CB -0.325 37.688 38.000 0.022 0.000 1.046 107 I HN 0.081 nan 8.210 nan 0.000 0.405 108 N N 0.044 118.679 118.700 -0.108 0.000 2.272 108 N HA -0.180 4.559 4.740 -0.001 0.000 0.185 108 N C 1.563 176.845 175.510 -0.381 0.000 1.014 108 N CA 1.270 54.175 53.050 -0.242 0.000 0.870 108 N CB -0.351 37.955 38.487 -0.301 0.000 0.975 108 N HN 0.513 nan 8.380 nan 0.000 0.433 109 H N -1.083 117.907 119.070 -0.132 0.000 2.705 109 H HA 0.212 4.767 4.556 -0.001 0.000 0.269 109 H C 0.876 176.061 175.328 -0.239 0.000 0.998 109 H CA 0.581 56.510 56.048 -0.197 0.000 1.193 109 H CB 0.551 30.156 29.762 -0.261 0.000 1.485 109 H HN 0.196 nan 8.280 nan 0.000 0.521 110 G N 1.990 110.714 108.800 -0.128 0.000 2.273 110 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.280 110 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.280 110 G C 0.437 175.211 174.900 -0.209 0.000 1.047 110 G CA 0.601 45.603 45.100 -0.164 0.000 0.869 110 G HN 0.387 nan 8.290 nan 0.000 0.502 111 V N -2.095 117.672 119.914 -0.244 0.000 2.769 111 V HA 0.931 5.051 4.120 -0.001 0.000 0.312 111 V C 0.780 176.752 176.094 -0.203 0.000 1.058 111 V CA -0.348 61.804 62.300 -0.246 0.000 0.952 111 V CB 1.664 33.231 31.823 -0.426 0.000 1.019 111 V HN 1.402 nan 8.190 nan 0.000 0.445 112 S N 1.895 117.541 115.700 -0.090 0.000 2.576 112 S HA 0.326 4.796 4.470 -0.001 0.000 0.276 112 S C 0.495 175.080 174.600 -0.024 0.000 1.339 112 S CA -0.174 57.950 58.200 -0.127 0.000 1.039 112 S CB 0.268 63.462 63.200 -0.009 0.000 0.902 112 S HN 0.587 nan 8.310 nan 0.000 0.516 113 F N 2.072 122.069 119.950 0.080 0.000 2.216 113 F HA 0.139 4.666 4.527 -0.001 0.000 0.300 113 F C 2.573 178.433 175.800 0.100 0.000 1.085 113 F CA 0.942 58.990 58.000 0.080 0.000 1.326 113 F CB -1.314 37.717 39.000 0.052 0.000 1.027 113 F HN 0.807 nan 8.300 nan 0.000 0.497 114 G N -0.279 108.679 108.800 0.263 0.000 2.421 114 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 114 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 114 G C 1.403 176.376 174.900 0.122 0.000 1.171 114 G CA 1.034 46.236 45.100 0.171 0.000 0.775 114 G HN 0.212 nan 8.290 nan 0.000 0.543 115 D N 0.044 120.525 120.400 0.135 0.000 2.117 115 D HA -0.073 4.567 4.640 -0.001 0.000 0.198 115 D C 2.387 178.867 176.300 0.300 0.000 0.982 115 D CA 0.411 54.520 54.000 0.182 0.000 0.828 115 D CB -0.381 40.594 40.800 0.291 0.000 0.967 115 D HN 0.204 nan 8.370 nan 0.000 0.464 116 L N 0.892 122.349 121.223 0.389 0.000 2.042 116 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 116 L C 2.067 179.080 176.870 0.238 0.000 1.076 116 L CA 1.395 56.465 54.840 0.385 0.000 0.749 116 L CB -0.458 41.798 42.059 0.329 0.000 0.893 116 L HN 0.020 nan 8.230 nan 0.000 0.432 117 I N -1.013 119.671 120.570 0.189 0.000 2.226 117 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 117 I C 2.427 178.603 176.117 0.098 0.000 1.100 117 I CA 0.822 62.194 61.300 0.120 0.000 1.374 117 I CB -0.417 37.656 38.000 0.122 0.000 1.057 117 I HN 0.361 nan 8.210 nan 0.000 0.413 118 Q N 0.049 119.923 119.800 0.123 0.000 2.119 118 Q HA -0.198 4.141 4.340 -0.001 0.000 0.201 118 Q C 2.129 178.147 176.000 0.029 0.000 0.972 118 Q CA 1.719 57.586 55.803 0.107 0.000 0.847 118 Q CB -0.596 28.237 28.738 0.159 0.000 0.903 118 Q HN 0.493 nan 8.270 nan 0.000 0.433 119 F N 1.117 120.920 119.950 -0.245 0.000 2.113 119 F HA -0.127 4.399 4.527 -0.001 0.000 0.297 119 F C 2.171 177.772 175.800 -0.333 0.000 1.103 119 F CA 1.320 58.895 58.000 -0.709 0.000 1.248 119 F CB -0.144 38.220 39.000 -1.059 0.000 0.999 119 F HN 0.061 nan 8.300 nan 0.000 0.475 120 A N -0.555 122.241 122.820 -0.040 0.000 1.972 120 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 120 A C 2.130 179.709 177.584 -0.008 0.000 1.169 120 A CA 2.239 54.266 52.037 -0.016 0.000 0.635 120 A CB -1.365 17.607 19.000 -0.047 0.000 0.810 120 A HN 0.450 nan 8.150 nan 0.000 0.446 121 T N 0.139 114.666 114.554 -0.046 0.000 2.737 121 T HA 0.022 4.372 4.350 -0.001 0.000 0.265 121 T C 2.276 176.892 174.700 -0.140 0.000 1.038 121 T CA 1.547 63.626 62.100 -0.035 0.000 1.144 121 T CB -0.448 68.415 68.868 -0.009 0.000 0.866 121 T HN 0.592 nan 8.240 nan 0.000 0.434 122 A N 0.931 123.605 122.820 -0.242 0.000 1.902 122 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 122 A C 2.578 179.937 177.584 -0.374 0.000 1.181 122 A CA 1.336 53.193 52.037 -0.301 0.000 0.623 122 A CB -0.989 17.797 19.000 -0.356 0.000 0.818 122 A HN 0.349 nan 8.150 nan 0.000 0.443 123 V N -0.136 119.473 119.914 -0.507 0.000 2.307 123 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 123 V C 2.840 178.690 176.094 -0.406 0.000 1.045 123 V CA 1.882 63.906 62.300 -0.459 0.000 1.024 123 V CB -1.467 30.062 31.823 -0.489 0.000 0.651 123 V HN 0.602 nan 8.190 nan 0.000 0.449 124 G N -0.583 107.975 108.800 -0.403 0.000 2.440 124 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 124 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 124 G C 1.606 176.256 174.900 -0.416 0.000 1.154 124 G CA 1.106 45.801 45.100 -0.675 0.000 0.767 124 G HN 0.414 nan 8.290 nan 0.000 0.552 125 M N 1.664 121.098 119.600 -0.276 0.000 2.229 125 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 125 M C 2.895 179.052 176.300 -0.238 0.000 1.063 125 M CA 1.508 56.661 55.300 -0.245 0.000 1.114 125 M CB -0.275 32.178 32.600 -0.243 0.000 1.387 125 M HN 0.428 nan 8.290 nan 0.000 0.420 126 S N 0.010 115.565 115.700 -0.241 0.000 2.469 126 S HA -0.103 4.367 4.470 -0.001 0.000 0.238 126 S C 1.148 175.647 174.600 -0.169 0.000 0.998 126 S CA 1.221 59.307 58.200 -0.189 0.000 0.957 126 S CB -0.892 62.198 63.200 -0.183 0.000 0.764 126 S HN 0.581 nan 8.310 nan 0.000 0.514 127 N N -0.050 118.520 118.700 -0.216 0.000 2.446 127 N HA 0.131 4.871 4.740 -0.001 0.000 0.179 127 N C -0.548 174.887 175.510 -0.126 0.000 1.054 127 N CA 0.301 53.242 53.050 -0.181 0.000 0.905 127 N CB 0.066 38.394 38.487 -0.265 0.000 0.973 127 N HN 0.367 nan 8.380 nan 0.000 0.448 128 c N 2.225 120.750 118.600 -0.124 0.000 2.264 128 c HA 0.382 4.952 4.570 -0.001 0.000 0.324 128 c C -2.247 171.820 174.090 -0.039 0.000 1.267 128 c CA -1.998 54.289 56.329 -0.070 0.000 1.618 128 c CB 0.887 43.360 42.510 -0.062 0.000 2.278 128 c HN 0.154 nan 8.230 nan 0.000 0.499 129 P HA 0.196 nan 4.420 nan 0.000 0.264 129 P C 1.011 178.340 177.300 0.049 0.000 1.183 129 P CA 1.892 64.995 63.100 0.006 0.000 0.763 129 P CB 0.305 32.008 31.700 0.006 0.000 0.807 130 G N 1.582 110.413 108.800 0.052 0.000 2.225 130 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.254 130 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.254 130 G C 0.355 175.366 174.900 0.185 0.000 0.988 130 G CA 0.041 45.209 45.100 0.114 0.000 0.625 130 G HN 0.584 nan 8.290 nan 0.000 0.527 131 S N 3.127 118.850 115.700 0.039 0.000 2.564 131 S HA 0.516 4.985 4.470 -0.001 0.000 0.278 131 S C -1.219 173.287 174.600 -0.156 0.000 1.333 131 S CA -0.227 57.831 58.200 -0.237 0.000 1.048 131 S CB 1.615 64.605 63.200 -0.350 0.000 0.900 131 S HN 0.537 nan 8.310 nan 0.000 0.505 132 P HA 0.280 nan 4.420 nan 0.000 0.277 132 P C -0.881 176.363 177.300 -0.095 0.000 1.271 132 P CA -0.749 62.310 63.100 -0.067 0.000 0.795 132 P CB 0.708 32.414 31.700 0.009 0.000 1.101 133 R N 0.743 121.209 120.500 -0.058 0.000 2.235 133 R HA 0.344 4.684 4.340 -0.001 0.000 0.338 133 R C 0.008 176.269 176.300 -0.064 0.000 1.087 133 R CA -0.462 55.597 56.100 -0.069 0.000 0.948 133 R CB -0.480 29.793 30.300 -0.046 0.000 1.099 133 R HN 0.447 nan 8.270 nan 0.000 0.483 134 L N 2.786 123.955 121.223 -0.089 0.000 2.426 134 L HA 0.108 4.447 4.340 -0.001 0.000 0.271 134 L C 0.903 177.742 176.870 -0.053 0.000 1.169 134 L CA 0.170 54.961 54.840 -0.081 0.000 0.836 134 L CB 0.635 42.631 42.059 -0.105 0.000 1.112 134 L HN 0.581 nan 8.230 nan 0.000 0.465 135 E N 2.389 122.566 120.200 -0.038 0.000 2.373 135 E HA 0.097 4.447 4.350 -0.001 0.000 0.267 135 E C -1.498 175.127 176.600 0.042 0.000 1.032 135 E CA -0.398 55.993 56.400 -0.014 0.000 0.889 135 E CB 0.837 30.514 29.700 -0.039 0.000 0.984 135 E HN 0.349 nan 8.360 nan 0.000 0.425 136 F N 5.826 125.691 119.950 -0.142 0.000 2.539 136 F HA 0.381 4.908 4.527 -0.001 0.000 0.328 136 F C -1.780 173.903 175.800 -0.194 0.000 1.148 136 F CA -0.870 57.021 58.000 -0.181 0.000 0.940 136 F CB 0.698 39.581 39.000 -0.196 0.000 1.194 136 F HN 0.353 nan 8.300 nan 0.000 0.438 137 L N 4.944 125.684 121.223 -0.804 0.000 2.331 137 L HA 0.660 4.999 4.340 -0.001 0.000 0.275 137 L C 0.048 176.265 176.870 -1.088 0.000 1.022 137 L CA -0.806 53.578 54.840 -0.759 0.000 0.812 137 L CB 2.103 43.925 42.059 -0.396 0.000 1.257 137 L HN 0.621 nan 8.230 nan 0.000 0.435 138 T N -0.019 114.055 114.554 -0.799 0.000 2.916 138 T HA 0.693 5.042 4.350 -0.001 0.000 0.292 138 T C 0.371 174.915 174.700 -0.260 0.000 1.055 138 T CA 0.410 62.173 62.100 -0.561 0.000 1.009 138 T CB 1.738 70.364 68.868 -0.403 0.000 1.118 138 T HN 0.901 nan 8.240 nan 0.000 0.497 139 G N 2.320 111.034 108.800 -0.144 0.000 2.227 139 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.168 139 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.168 139 G C 0.034 174.862 174.900 -0.121 0.000 1.006 139 G CA -0.530 44.513 45.100 -0.096 0.000 0.684 139 G HN 0.829 nan 8.290 nan 0.000 0.489 140 R N 1.361 121.717 120.500 -0.240 0.000 2.570 140 R HA 0.421 4.761 4.340 -0.001 0.000 0.277 140 R C 1.053 177.328 176.300 -0.041 0.000 1.039 140 R CA 0.639 56.525 56.100 -0.357 0.000 1.065 140 R CB 0.774 30.640 30.300 -0.722 0.000 0.964 140 R HN 0.266 nan 8.270 nan 0.000 0.428 141 S N 1.027 116.817 115.700 0.149 0.000 2.558 141 S HA -0.094 4.375 4.470 -0.001 0.000 0.287 141 S C 1.329 176.009 174.600 0.134 0.000 1.321 141 S CA 0.009 58.304 58.200 0.158 0.000 1.048 141 S CB 0.980 64.311 63.200 0.220 0.000 0.844 141 S HN 0.654 nan 8.310 nan 0.000 0.512 142 S N 2.118 117.862 115.700 0.073 0.000 2.527 142 S HA 0.098 4.568 4.470 -0.001 0.000 0.222 142 S C 0.639 175.288 174.600 0.082 0.000 0.985 142 S CA 0.391 58.612 58.200 0.034 0.000 0.921 142 S CB -0.416 62.757 63.200 -0.046 0.000 0.772 142 S HN 0.865 nan 8.310 nan 0.000 0.529 143 S N 1.181 116.949 115.700 0.114 0.000 2.578 143 S HA 0.747 5.217 4.470 -0.001 0.000 0.283 143 S C -0.309 174.407 174.600 0.193 0.000 1.195 143 S CA -0.306 57.974 58.200 0.134 0.000 1.050 143 S CB 1.666 64.927 63.200 0.102 0.000 1.012 143 S HN 0.473 nan 8.310 nan 0.000 0.511 144 S N 1.420 117.263 115.700 0.240 0.000 2.588 144 S HA 0.523 4.992 4.470 -0.001 0.000 0.269 144 S C -1.628 173.188 174.600 0.360 0.000 1.157 144 S CA -1.034 57.342 58.200 0.293 0.000 0.824 144 S CB 1.101 64.501 63.200 0.334 0.000 1.126 144 S HN 0.812 nan 8.310 nan 0.000 0.464 145 Q N 1.130 121.063 119.800 0.221 0.000 2.306 145 Q HA 0.552 4.891 4.340 -0.001 0.000 0.265 145 Q C -2.600 173.421 176.000 0.034 0.000 1.022 145 Q CA -2.560 53.224 55.803 -0.033 0.000 0.853 145 Q CB 1.862 30.446 28.738 -0.256 0.000 1.327 145 Q HN 0.529 nan 8.270 nan 0.000 0.449 146 P HA -0.097 nan 4.420 nan 0.000 0.267 146 P C -0.390 177.053 177.300 0.238 0.000 1.200 146 P CA 0.157 63.244 63.100 -0.021 0.000 0.772 146 P CB 0.823 32.437 31.700 -0.143 0.000 0.855 147 S N 3.120 118.982 115.700 0.269 0.000 2.564 147 S HA 0.289 4.759 4.470 -0.001 0.000 0.278 147 S C -2.147 172.611 174.600 0.263 0.000 1.333 147 S CA -1.080 57.275 58.200 0.258 0.000 1.048 147 S CB -0.664 62.688 63.200 0.253 0.000 0.900 147 S HN 0.243 nan 8.310 nan 0.000 0.505 148 P HA 0.285 nan 4.420 nan 0.000 0.272 148 P C -2.296 174.943 177.300 -0.101 0.000 1.230 148 P CA -1.147 61.983 63.100 0.050 0.000 0.788 148 P CB 0.063 31.742 31.700 -0.036 0.000 0.949 149 P HA 0.033 nan 4.420 nan 0.000 0.279 149 P C -0.404 176.623 177.300 -0.454 0.000 1.282 149 P CA -0.132 62.525 63.100 -0.738 0.000 0.788 149 P CB 0.299 31.617 31.700 -0.637 0.000 1.139 150 S N -1.794 113.612 115.700 -0.489 0.000 3.521 150 S HA -0.136 4.334 4.470 -0.001 0.000 0.328 150 S C 0.819 175.302 174.600 -0.196 0.000 1.165 150 S CA 0.669 58.707 58.200 -0.270 0.000 0.941 150 S CB -2.143 60.948 63.200 -0.182 0.000 0.951 150 S HN 0.483 nan 8.310 nan 0.000 0.539 151 L N -0.394 120.699 121.223 -0.215 0.000 2.616 151 L HA 0.368 4.708 4.340 -0.001 0.000 0.229 151 L C 0.494 177.281 176.870 -0.140 0.000 1.110 151 L CA 0.378 55.133 54.840 -0.140 0.000 0.884 151 L CB 0.173 42.162 42.059 -0.116 0.000 1.115 151 L HN 0.362 nan 8.230 nan 0.000 0.481 152 I N 1.437 121.888 120.570 -0.197 0.000 2.304 152 I HA 0.237 4.406 4.170 -0.001 0.000 0.291 152 I C -1.979 174.064 176.117 -0.124 0.000 1.018 152 I CA -1.874 59.270 61.300 -0.261 0.000 1.260 152 I CB 0.925 38.651 38.000 -0.457 0.000 1.390 152 I HN -0.184 nan 8.210 nan 0.000 0.475 153 P HA 0.135 nan 4.420 nan 0.000 0.266 153 P C 0.015 177.386 177.300 0.120 0.000 1.195 153 P CA -0.076 63.081 63.100 0.095 0.000 0.768 153 P CB 0.660 32.483 31.700 0.204 0.000 0.838 154 G N 2.308 111.176 108.800 0.115 0.000 2.630 154 G HA2 0.460 4.420 3.960 -0.001 0.000 0.296 154 G HA3 0.460 4.420 3.960 -0.001 0.000 0.296 154 G C -2.136 172.860 174.900 0.160 0.000 1.285 154 G CA -1.287 43.898 45.100 0.140 0.000 0.958 154 G HN 0.228 nan 8.290 nan 0.000 0.479 155 P HA -0.002 nan 4.420 nan 0.000 0.230 155 P C 1.345 178.729 177.300 0.140 0.000 1.158 155 P CA 1.085 64.291 63.100 0.176 0.000 0.769 155 P CB 0.319 32.145 31.700 0.209 0.000 0.807 156 G N -0.850 108.050 108.800 0.166 0.000 2.939 156 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.210 156 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.210 156 G C 0.498 175.464 174.900 0.111 0.000 1.160 156 G CA -0.227 44.974 45.100 0.169 0.000 0.770 156 G HN 0.320 nan 8.290 nan 0.000 0.543 157 N N 0.747 119.505 118.700 0.097 0.000 2.515 157 N HA 0.403 5.143 4.740 -0.001 0.000 0.279 157 N C 0.543 176.085 175.510 0.054 0.000 1.164 157 N CA -0.213 52.881 53.050 0.072 0.000 0.982 157 N CB 1.010 39.543 38.487 0.075 0.000 1.170 157 N HN 0.137 nan 8.380 nan 0.000 0.474 158 T N -1.845 112.733 114.554 0.039 0.000 2.766 158 T HA 0.079 4.428 4.350 -0.001 0.000 0.295 158 T C 1.437 176.158 174.700 0.035 0.000 1.024 158 T CA -0.832 61.283 62.100 0.025 0.000 1.018 158 T CB 0.641 69.519 68.868 0.017 0.000 1.002 158 T HN 0.097 nan 8.240 nan 0.000 0.532 159 V N 1.391 121.320 119.914 0.025 0.000 2.343 159 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 159 V C 3.034 179.154 176.094 0.043 0.000 1.051 159 V CA 2.438 64.758 62.300 0.035 0.000 1.036 159 V CB -1.372 30.461 31.823 0.016 0.000 0.654 159 V HN 1.109 nan 8.190 nan 0.000 0.451 160 T N 0.374 114.947 114.554 0.032 0.000 2.720 160 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 160 T C 2.023 176.748 174.700 0.041 0.000 1.037 160 T CA 1.734 63.854 62.100 0.034 0.000 1.144 160 T CB -0.401 68.481 68.868 0.023 0.000 0.864 160 T HN 0.585 nan 8.240 nan 0.000 0.444 161 A N 0.756 123.600 122.820 0.040 0.000 1.930 161 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 161 A C 2.278 179.898 177.584 0.060 0.000 1.175 161 A CA 1.024 53.087 52.037 0.043 0.000 0.627 161 A CB -0.647 18.377 19.000 0.039 0.000 0.815 161 A HN 0.523 nan 8.150 nan 0.000 0.443 162 I N -0.388 120.226 120.570 0.073 0.000 2.202 162 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 162 I C 2.347 178.530 176.117 0.109 0.000 1.091 162 I CA 1.033 62.392 61.300 0.100 0.000 1.368 162 I CB -0.294 37.772 38.000 0.109 0.000 1.058 162 I HN 0.285 nan 8.210 nan 0.000 0.410 163 L N 0.236 121.516 121.223 0.095 0.000 2.093 163 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 163 L C 2.096 179.025 176.870 0.098 0.000 1.085 163 L CA 1.247 56.148 54.840 0.101 0.000 0.755 163 L CB -0.702 41.407 42.059 0.084 0.000 0.904 163 L HN 0.259 nan 8.230 nan 0.000 0.435 164 D N -0.367 120.078 120.400 0.075 0.000 2.144 164 D HA -0.178 4.462 4.640 -0.001 0.000 0.200 164 D C 2.204 178.546 176.300 0.069 0.000 0.978 164 D CA 0.888 54.924 54.000 0.061 0.000 0.833 164 D CB -0.075 40.748 40.800 0.040 0.000 0.961 164 D HN 0.068 nan 8.370 nan 0.000 0.470 165 R N 0.326 120.872 120.500 0.077 0.000 2.066 165 R HA -0.018 4.322 4.340 -0.001 0.000 0.232 165 R C 2.029 178.413 176.300 0.141 0.000 1.131 165 R CA 1.176 57.325 56.100 0.082 0.000 0.955 165 R CB -0.399 29.946 30.300 0.076 0.000 0.851 165 R HN 0.036 nan 8.270 nan 0.000 0.432 166 M N -0.434 119.281 119.600 0.192 0.000 2.159 166 M HA 0.041 4.521 4.480 -0.001 0.000 0.263 166 M C 2.183 178.666 176.300 0.305 0.000 1.063 166 M CA 1.737 57.224 55.300 0.311 0.000 1.110 166 M CB -1.299 31.471 32.600 0.283 0.000 1.374 166 M HN 0.429 nan 8.290 nan 0.000 0.411 167 G N 0.137 109.050 108.800 0.188 0.000 2.422 167 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 167 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 167 G C 1.239 176.187 174.900 0.081 0.000 1.146 167 G CA 1.271 46.450 45.100 0.130 0.000 0.769 167 G HN 0.456 nan 8.290 nan 0.000 0.547 168 D N 1.226 121.667 120.400 0.069 0.000 2.097 168 D HA -0.027 4.613 4.640 -0.001 0.000 0.195 168 D C 2.636 178.951 176.300 0.026 0.000 0.989 168 D CA 1.485 55.496 54.000 0.018 0.000 0.827 168 D CB -0.489 40.308 40.800 -0.005 0.000 0.966 168 D HN 0.224 nan 8.370 nan 0.000 0.456 169 A N -1.054 121.829 122.820 0.106 0.000 2.125 169 A HA 0.284 4.603 4.320 -0.001 0.000 0.219 169 A C 1.933 179.523 177.584 0.010 0.000 1.156 169 A CA 1.743 53.890 52.037 0.183 0.000 0.671 169 A CB -0.486 18.724 19.000 0.349 0.000 0.794 169 A HN 0.658 nan 8.150 nan 0.000 0.459 170 G N -3.269 105.481 108.800 -0.084 0.000 2.183 170 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.168 170 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.168 170 G C -0.151 174.528 174.900 -0.369 0.000 1.008 170 G CA -0.211 44.741 45.100 -0.248 0.000 0.677 170 G HN 0.282 nan 8.290 nan 0.000 0.498 171 F N 2.668 122.670 119.950 0.086 0.000 2.421 171 F HA 0.664 5.191 4.527 -0.000 0.000 0.337 171 F C 1.118 176.956 175.800 0.064 0.000 1.105 171 F CA -0.379 57.664 58.000 0.073 0.000 1.049 171 F CB 1.754 40.805 39.000 0.086 0.000 1.139 171 F HN 0.207 nan 8.300 nan 0.000 0.479 172 S N 2.498 118.337 115.700 0.232 0.000 2.632 172 S HA 0.347 4.816 4.470 -0.001 0.000 0.267 172 S C -2.060 172.636 174.600 0.159 0.000 1.276 172 S CA -1.123 57.168 58.200 0.151 0.000 0.998 172 S CB 1.417 64.681 63.200 0.107 0.000 0.953 172 S HN 0.364 nan 8.310 nan 0.000 0.547 173 P HA -0.110 nan 4.420 nan 0.000 0.216 173 P C 0.556 177.927 177.300 0.119 0.000 1.153 173 P CA 1.440 64.610 63.100 0.117 0.000 0.858 173 P CB -0.100 31.657 31.700 0.095 0.000 0.789 174 D N -0.962 119.500 120.400 0.102 0.000 2.144 174 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 174 D C 1.824 178.175 176.300 0.086 0.000 0.984 174 D CA 0.991 55.043 54.000 0.088 0.000 0.834 174 D CB -0.425 40.413 40.800 0.064 0.000 0.955 174 D HN 0.325 nan 8.370 nan 0.000 0.465 175 E N -0.292 119.975 120.200 0.112 0.000 2.274 175 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 175 E C 2.018 178.636 176.600 0.030 0.000 0.996 175 E CA 0.230 56.697 56.400 0.113 0.000 0.840 175 E CB 0.313 30.164 29.700 0.252 0.000 0.772 175 E HN 0.137 nan 8.360 nan 0.000 0.491 176 V N 0.770 120.716 119.914 0.053 0.000 2.358 176 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 176 V C 2.272 178.383 176.094 0.029 0.000 1.047 176 V CA 1.155 63.451 62.300 -0.007 0.000 1.035 176 V CB -0.195 31.671 31.823 0.072 0.000 0.658 176 V HN 0.132 nan 8.190 nan 0.000 0.452 177 V N 0.320 120.301 119.914 0.111 0.000 2.343 177 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 177 V C 2.263 178.404 176.094 0.078 0.000 1.051 177 V CA 2.067 64.462 62.300 0.158 0.000 1.036 177 V CB -0.726 31.213 31.823 0.193 0.000 0.654 177 V HN 0.547 nan 8.190 nan 0.000 0.451 178 D N 0.303 120.732 120.400 0.047 0.000 2.117 178 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 178 D C 2.131 178.516 176.300 0.141 0.000 0.987 178 D CA 1.191 55.236 54.000 0.075 0.000 0.829 178 D CB -0.317 40.518 40.800 0.059 0.000 0.961 178 D HN 0.332 nan 8.370 nan 0.000 0.460 179 L N 0.230 121.459 121.223 0.009 0.000 2.131 179 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 179 L C 2.217 179.058 176.870 -0.049 0.000 1.092 179 L CA 0.410 55.221 54.840 -0.047 0.000 0.759 179 L CB -0.205 41.654 42.059 -0.333 0.000 0.903 179 L HN 0.021 nan 8.230 nan 0.000 0.435 180 L N -0.330 120.811 121.223 -0.138 0.000 2.633 180 L HA -0.085 4.254 4.340 -0.001 0.000 0.235 180 L C 2.467 179.094 176.870 -0.404 0.000 1.163 180 L CA 0.134 54.771 54.840 -0.339 0.000 0.859 180 L CB -0.415 41.515 42.059 -0.214 0.000 0.973 180 L HN 0.215 nan 8.230 nan 0.000 0.451 181 A N -0.039 122.701 122.820 -0.134 0.000 2.067 181 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 181 A C 2.478 179.828 177.584 -0.390 0.000 1.158 181 A CA 1.325 53.209 52.037 -0.255 0.000 0.661 181 A CB -0.344 18.608 19.000 -0.080 0.000 0.801 181 A HN 0.414 nan 8.150 nan 0.000 0.452 182 A N -1.132 121.532 122.820 -0.259 0.000 2.125 182 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 182 A C 1.642 179.114 177.584 -0.186 0.000 1.156 182 A CA 1.185 53.136 52.037 -0.144 0.000 0.671 182 A CB -0.980 18.031 19.000 0.019 0.000 0.794 182 A HN 0.765 nan 8.150 nan 0.000 0.459 183 H N -1.227 117.449 119.070 -0.657 0.000 2.553 183 H HA 0.067 4.622 4.556 -0.001 0.000 0.269 183 H C 1.768 176.607 175.328 -0.814 0.000 1.011 183 H CA 0.397 55.924 56.048 -0.868 0.000 1.150 183 H CB 0.294 29.175 29.762 -1.468 0.000 1.339 183 H HN 0.539 nan 8.280 nan 0.000 0.604 184 S N 0.447 115.868 115.700 -0.465 0.000 2.558 184 S HA 0.099 4.569 4.470 -0.001 0.000 0.217 184 S C 0.707 175.236 174.600 -0.118 0.000 0.975 184 S CA -0.012 58.034 58.200 -0.257 0.000 0.912 184 S CB 0.249 63.225 63.200 -0.372 0.000 0.776 184 S HN 0.312 nan 8.310 nan 0.000 0.526 185 L N 1.779 122.944 121.223 -0.098 0.000 2.783 185 L HA 0.631 4.971 4.340 -0.001 0.000 0.265 185 L C -0.389 176.435 176.870 -0.077 0.000 1.398 185 L CA -0.439 54.375 54.840 -0.043 0.000 0.802 185 L CB 0.869 42.932 42.059 0.008 0.000 1.126 185 L HN 0.195 nan 8.230 nan 0.000 0.529 186 A N 0.245 122.997 122.820 -0.114 0.000 2.594 186 A HA 0.943 5.262 4.320 -0.001 0.000 0.291 186 A C -0.514 176.974 177.584 -0.161 0.000 1.105 186 A CA -0.242 51.698 52.037 -0.162 0.000 0.694 186 A CB 2.151 20.985 19.000 -0.278 0.000 1.291 186 A HN 0.249 nan 8.150 nan 0.000 0.410 187 S N -0.339 115.238 115.700 -0.205 0.000 2.705 187 S HA 0.765 5.234 4.470 -0.001 0.000 0.280 187 S C -1.255 173.151 174.600 -0.323 0.000 1.174 187 S CA -0.496 57.566 58.200 -0.230 0.000 0.823 187 S CB 1.551 64.616 63.200 -0.224 0.000 1.162 187 S HN 1.694 nan 8.310 nan 0.000 0.487 188 Q N -0.407 119.142 119.800 -0.419 0.000 2.375 188 Q HA 0.699 5.038 4.340 -0.001 0.000 0.271 188 Q C -0.502 175.222 176.000 -0.460 0.000 1.074 188 Q CA -0.648 54.862 55.803 -0.487 0.000 0.808 188 Q CB 1.718 29.950 28.738 -0.843 0.000 1.327 188 Q HN 0.739 nan 8.270 nan 0.000 0.441 189 E N 1.647 121.633 120.200 -0.357 0.000 2.391 189 E HA 0.171 4.521 4.350 -0.001 0.000 0.206 189 E C 0.838 177.420 176.600 -0.029 0.000 0.851 189 E CA 0.518 56.726 56.400 -0.319 0.000 1.059 189 E CB 0.709 30.227 29.700 -0.303 0.000 1.065 189 E HN 0.857 nan 8.360 nan 0.000 0.512 190 G N 0.640 109.412 108.800 -0.047 0.000 3.044 190 G HA2 0.083 4.042 3.960 -0.001 0.000 0.223 190 G HA3 0.083 4.042 3.960 -0.001 0.000 0.223 190 G C 1.411 176.324 174.900 0.022 0.000 1.123 190 G CA -0.185 44.929 45.100 0.024 0.000 0.765 190 G HN -0.025 nan 8.290 nan 0.000 0.546 191 L N -0.216 120.980 121.223 -0.045 0.000 2.179 191 L HA 0.181 4.521 4.340 -0.001 0.000 0.208 191 L C 0.730 177.686 176.870 0.142 0.000 1.096 191 L CA 0.578 55.448 54.840 0.050 0.000 0.779 191 L CB 0.176 42.233 42.059 -0.003 0.000 0.922 191 L HN 0.148 nan 8.230 nan 0.000 0.443 192 N N -0.817 117.937 118.700 0.089 0.000 2.751 192 N HA 0.005 4.745 4.740 -0.001 0.000 0.238 192 N C 0.778 176.360 175.510 0.120 0.000 1.351 192 N CA 0.283 53.431 53.050 0.164 0.000 0.751 192 N CB 0.864 39.534 38.487 0.304 0.000 1.342 192 N HN -0.021 nan 8.380 nan 0.000 0.540 193 S N 0.411 116.183 115.700 0.119 0.000 2.440 193 S HA -0.180 4.290 4.470 -0.001 0.000 0.240 193 S C 1.916 176.606 174.600 0.151 0.000 1.014 193 S CA 1.096 59.387 58.200 0.153 0.000 0.980 193 S CB -0.115 63.157 63.200 0.119 0.000 0.775 193 S HN 0.459 nan 8.310 nan 0.000 0.499 194 A N 2.317 125.210 122.820 0.121 0.000 1.972 194 A HA 0.158 4.478 4.320 -0.001 0.000 0.219 194 A C 1.732 179.390 177.584 0.123 0.000 1.169 194 A CA 1.223 53.323 52.037 0.105 0.000 0.635 194 A CB -0.748 18.307 19.000 0.092 0.000 0.810 194 A HN 0.971 nan 8.150 nan 0.000 0.446 195 I N -4.599 116.057 120.570 0.143 0.000 2.997 195 I HA 0.447 4.617 4.170 -0.001 0.000 0.329 195 I C -0.180 176.020 176.117 0.139 0.000 1.367 195 I CA -0.997 60.388 61.300 0.142 0.000 0.902 195 I CB -0.111 37.973 38.000 0.140 0.000 2.104 195 I HN 0.076 nan 8.210 nan 0.000 0.581 196 F N 4.472 124.427 119.950 0.009 0.000 2.604 196 F HA 0.101 4.628 4.527 -0.001 0.000 0.393 196 F C 1.443 177.230 175.800 -0.021 0.000 1.043 196 F CA 0.657 58.647 58.000 -0.016 0.000 1.227 196 F CB 0.191 39.185 39.000 -0.009 0.000 1.016 196 F HN 0.523 nan 8.300 nan 0.000 0.556 197 R N 1.865 121.993 120.500 -0.619 0.000 3.776 197 R HA -0.183 4.156 4.340 -0.001 0.000 0.312 197 R C -0.183 176.005 176.300 -0.187 0.000 1.181 197 R CA 0.641 56.461 56.100 -0.467 0.000 0.836 197 R CB -2.354 27.682 30.300 -0.440 0.000 1.324 197 R HN 0.709 nan 8.270 nan 0.000 0.501 198 S N 0.466 116.093 115.700 -0.121 0.000 2.516 198 S HA 0.371 4.840 4.470 -0.001 0.000 0.282 198 S C -1.980 172.606 174.600 -0.024 0.000 1.286 198 S CA -1.219 56.979 58.200 -0.004 0.000 1.066 198 S CB 1.212 64.467 63.200 0.092 0.000 0.884 198 S HN -0.068 nan 8.310 nan 0.000 0.491 199 P HA 0.166 nan 4.420 nan 0.000 0.272 199 P C 0.387 177.738 177.300 0.085 0.000 1.230 199 P CA -0.559 62.555 63.100 0.023 0.000 0.788 199 P CB 0.421 32.150 31.700 0.048 0.000 0.949 200 L N 0.669 121.933 121.223 0.067 0.000 2.375 200 L HA 0.165 4.505 4.340 -0.001 0.000 0.215 200 L C 0.758 177.773 176.870 0.242 0.000 1.108 200 L CA 1.604 56.543 54.840 0.165 0.000 0.830 200 L CB -0.800 41.307 42.059 0.080 0.000 0.959 200 L HN 0.482 nan 8.230 nan 0.000 0.457 201 D N -3.956 116.555 120.400 0.184 0.000 2.596 201 D HA 0.099 4.738 4.640 -0.001 0.000 0.262 201 D C 0.683 177.086 176.300 0.170 0.000 1.210 201 D CA 0.154 54.274 54.000 0.200 0.000 0.873 201 D CB 0.651 41.579 40.800 0.214 0.000 1.408 201 D HN -0.138 nan 8.370 nan 0.000 0.441 202 S N -0.858 114.962 115.700 0.199 0.000 2.547 202 S HA -0.006 4.464 4.470 -0.001 0.000 0.235 202 S C 0.829 175.469 174.600 0.067 0.000 0.980 202 S CA 0.970 59.255 58.200 0.142 0.000 0.941 202 S CB -1.016 62.243 63.200 0.097 0.000 0.763 202 S HN 0.792 nan 8.310 nan 0.000 0.532 203 T N -1.212 113.376 114.554 0.057 0.000 3.410 203 T HA 0.442 4.792 4.350 -0.001 0.000 0.328 203 T C -2.151 172.558 174.700 0.016 0.000 1.567 203 T CA -1.517 60.599 62.100 0.026 0.000 1.626 203 T CB 1.502 70.379 68.868 0.015 0.000 0.939 203 T HN 0.035 nan 8.240 nan 0.000 0.656 204 P HA -0.029 nan 4.420 nan 0.000 0.239 204 P C 0.584 177.879 177.300 -0.009 0.000 1.184 204 P CA 0.701 63.797 63.100 -0.006 0.000 0.760 204 P CB 0.244 31.937 31.700 -0.012 0.000 0.884 205 Q N -0.680 119.120 119.800 -0.001 0.000 2.159 205 Q HA 0.235 4.574 4.340 -0.001 0.000 0.217 205 Q C -0.500 175.505 176.000 0.009 0.000 0.818 205 Q CA -0.031 55.770 55.803 -0.002 0.000 1.008 205 Q CB 1.445 30.180 28.738 -0.006 0.000 1.148 205 Q HN 0.048 nan 8.270 nan 0.000 0.491 206 V N 1.171 121.096 119.914 0.018 0.000 2.525 206 V HA 0.251 4.371 4.120 -0.001 0.000 0.299 206 V C -0.930 175.192 176.094 0.046 0.000 1.034 206 V CA -0.813 61.507 62.300 0.032 0.000 0.863 206 V CB 1.408 33.238 31.823 0.013 0.000 0.999 206 V HN 0.180 nan 8.190 nan 0.000 0.423 207 F N 6.823 126.726 119.950 -0.078 0.000 2.541 207 F HA 0.477 5.004 4.527 -0.001 0.000 0.347 207 F C 0.256 176.012 175.800 -0.073 0.000 1.242 207 F CA -0.356 57.578 58.000 -0.110 0.000 1.123 207 F CB -0.300 38.615 39.000 -0.141 0.000 1.354 207 F HN 0.770 nan 8.300 nan 0.000 0.621 208 D N 0.657 120.833 120.400 -0.374 0.000 2.798 208 D HA 0.220 4.860 4.640 -0.001 0.000 0.308 208 D C 0.507 176.657 176.300 -0.249 0.000 1.187 208 D CA -0.201 53.640 54.000 -0.264 0.000 1.033 208 D CB 0.526 41.268 40.800 -0.096 0.000 1.445 208 D HN 0.101 nan 8.370 nan 0.000 0.550 209 T N -3.051 111.444 114.554 -0.098 0.000 3.129 209 T HA -0.035 4.314 4.350 -0.001 0.000 0.251 209 T C 1.130 175.873 174.700 0.072 0.000 1.117 209 T CA 0.201 62.320 62.100 0.032 0.000 1.034 209 T CB -0.094 68.782 68.868 0.014 0.000 0.968 209 T HN 0.186 nan 8.240 nan 0.000 0.526 210 Q N 0.759 120.580 119.800 0.035 0.000 2.112 210 Q HA -0.101 4.239 4.340 -0.001 0.000 0.206 210 Q C 1.733 177.784 176.000 0.085 0.000 0.987 210 Q CA 1.366 57.213 55.803 0.073 0.000 0.858 210 Q CB -0.790 27.991 28.738 0.072 0.000 0.905 210 Q HN 0.704 nan 8.270 nan 0.000 0.420 211 F N 0.536 120.425 119.950 -0.103 0.000 2.091 211 F HA -0.289 4.237 4.527 -0.001 0.000 0.299 211 F C 1.822 177.555 175.800 -0.111 0.000 1.103 211 F CA 1.424 59.327 58.000 -0.162 0.000 1.228 211 F CB -0.515 38.265 39.000 -0.367 0.000 0.984 211 F HN 0.012 nan 8.300 nan 0.000 0.477 212 Y N 0.181 120.326 120.300 -0.258 0.000 2.242 212 Y HA -0.129 4.420 4.550 -0.001 0.000 0.291 212 Y C 2.451 178.368 175.900 0.027 0.000 1.137 212 Y CA 1.628 59.544 58.100 -0.308 0.000 1.181 212 Y CB -0.719 37.491 38.460 -0.417 0.000 0.989 212 Y HN 0.089 nan 8.280 nan 0.000 0.527 213 I N -0.100 120.573 120.570 0.172 0.000 2.163 213 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 213 I C 2.028 178.226 176.117 0.135 0.000 1.081 213 I CA 1.537 62.950 61.300 0.189 0.000 1.353 213 I CB -0.354 37.741 38.000 0.159 0.000 1.054 213 I HN 0.224 nan 8.210 nan 0.000 0.407 214 E N 0.302 120.551 120.200 0.081 0.000 2.150 214 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 214 E C 2.039 178.599 176.600 -0.067 0.000 0.985 214 E CA 1.808 58.231 56.400 0.039 0.000 0.814 214 E CB -0.188 29.571 29.700 0.098 0.000 0.752 214 E HN 0.599 nan 8.360 nan 0.000 0.466 215 T N -0.652 113.842 114.554 -0.099 0.000 3.035 215 T HA -0.022 4.328 4.350 -0.001 0.000 0.268 215 T C 1.806 176.442 174.700 -0.106 0.000 1.109 215 T CA 0.489 62.508 62.100 -0.136 0.000 1.119 215 T CB -0.072 68.679 68.868 -0.195 0.000 0.900 215 T HN 0.072 nan 8.240 nan 0.000 0.503 216 L N -0.122 121.093 121.223 -0.013 0.000 2.446 216 L HA 0.363 4.703 4.340 -0.001 0.000 0.219 216 L C 0.840 177.680 176.870 -0.050 0.000 1.116 216 L CA -0.068 54.758 54.840 -0.022 0.000 0.844 216 L CB -0.189 41.934 42.059 0.107 0.000 0.970 216 L HN 0.249 nan 8.230 nan 0.000 0.457 217 L N 0.664 121.858 121.223 -0.048 0.000 2.461 217 L HA 0.029 4.369 4.340 -0.001 0.000 0.272 217 L C 0.617 177.431 176.870 -0.093 0.000 1.197 217 L CA -0.007 54.798 54.840 -0.058 0.000 0.836 217 L CB 0.182 42.219 42.059 -0.037 0.000 1.105 217 L HN 0.041 nan 8.230 nan 0.000 0.477 218 K N 1.517 121.868 120.400 -0.082 0.000 2.451 218 K HA 0.106 4.426 4.320 -0.001 0.000 0.280 218 K C 0.339 176.878 176.600 -0.103 0.000 1.020 218 K CA -0.149 56.086 56.287 -0.088 0.000 1.008 218 K CB 0.354 32.813 32.500 -0.069 0.000 0.917 218 K HN 0.772 nan 8.250 nan 0.000 0.478 219 G N 1.175 109.906 108.800 -0.115 0.000 2.364 219 G HA2 0.159 4.118 3.960 -0.001 0.000 0.267 219 G HA3 0.159 4.118 3.960 -0.001 0.000 0.267 219 G C 0.731 175.571 174.900 -0.100 0.000 1.233 219 G CA -0.319 44.704 45.100 -0.130 0.000 0.885 219 G HN 0.728 nan 8.290 nan 0.000 0.490 220 T N -1.620 112.878 114.554 -0.094 0.000 3.046 220 T HA 0.221 4.571 4.350 -0.001 0.000 0.270 220 T C 0.693 175.361 174.700 -0.053 0.000 0.920 220 T CA 0.152 62.215 62.100 -0.061 0.000 0.874 220 T CB 0.576 69.422 68.868 -0.038 0.000 1.214 220 T HN 0.395 nan 8.240 nan 0.000 0.536 221 T N 2.334 116.845 114.554 -0.072 0.000 2.829 221 T HA 0.552 4.902 4.350 -0.001 0.000 0.280 221 T C -1.148 173.511 174.700 -0.068 0.000 0.999 221 T CA -0.581 61.488 62.100 -0.053 0.000 0.983 221 T CB 2.331 71.179 68.868 -0.033 0.000 0.968 221 T HN 0.297 nan 8.240 nan 0.000 0.446 222 Q N 3.842 123.617 119.800 -0.043 0.000 2.431 222 Q HA 0.260 4.600 4.340 -0.001 0.000 0.249 222 Q C -1.570 174.422 176.000 -0.013 0.000 1.025 222 Q CA -2.311 53.467 55.803 -0.043 0.000 0.835 222 Q CB 1.155 29.876 28.738 -0.029 0.000 1.207 222 Q HN 0.333 nan 8.270 nan 0.000 0.490 223 P HA -0.028 nan 4.420 nan 0.000 0.221 223 P C 0.350 177.684 177.300 0.056 0.000 1.150 223 P CA 0.622 63.743 63.100 0.035 0.000 0.800 223 P CB 0.390 32.122 31.700 0.055 0.000 0.787 224 G N -0.042 108.791 108.800 0.055 0.000 2.601 224 G HA2 0.407 4.367 3.960 -0.001 0.000 0.317 224 G HA3 0.407 4.367 3.960 -0.001 0.000 0.317 224 G C -2.052 172.877 174.900 0.048 0.000 1.246 224 G CA -1.356 43.784 45.100 0.068 0.000 1.012 224 G HN -0.178 nan 8.290 nan 0.000 0.494 225 P HA 0.020 nan 4.420 nan 0.000 0.220 225 P C 0.586 177.907 177.300 0.034 0.000 1.148 225 P CA 1.257 64.380 63.100 0.038 0.000 0.803 225 P CB 0.252 31.977 31.700 0.040 0.000 0.782 226 S N -2.500 113.226 115.700 0.043 0.000 2.638 226 S HA 0.519 4.988 4.470 -0.001 0.000 0.274 226 S C -1.242 173.382 174.600 0.040 0.000 1.157 226 S CA -1.000 57.223 58.200 0.038 0.000 0.826 226 S CB 0.828 64.056 63.200 0.047 0.000 1.139 226 S HN -0.180 nan 8.310 nan 0.000 0.474 227 L N 2.447 123.686 121.223 0.025 0.000 2.265 227 L HA 0.645 4.985 4.340 -0.001 0.000 0.288 227 L C 1.002 177.904 176.870 0.053 0.000 1.058 227 L CA 0.437 55.282 54.840 0.008 0.000 0.809 227 L CB 0.472 42.513 42.059 -0.030 0.000 1.179 227 L HN 1.091 nan 8.230 nan 0.000 0.429 228 G N 2.988 111.843 108.800 0.092 0.000 2.732 228 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.244 228 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.244 228 G C 0.577 175.577 174.900 0.168 0.000 1.226 228 G CA -0.095 45.110 45.100 0.175 0.000 0.860 228 G HN 0.733 nan 8.290 nan 0.000 0.583 229 F N 1.272 121.269 119.950 0.077 0.000 2.126 229 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 229 F C 2.201 178.037 175.800 0.060 0.000 1.096 229 F CA 1.955 59.991 58.000 0.059 0.000 1.255 229 F CB 0.193 39.229 39.000 0.061 0.000 0.997 229 F HN 0.372 nan 8.300 nan 0.000 0.479 230 A N 0.014 122.910 122.820 0.125 0.000 2.827 230 A HA 0.285 4.605 4.320 -0.001 0.000 0.300 230 A C 0.015 177.636 177.584 0.061 0.000 1.237 230 A CA -0.375 51.682 52.037 0.035 0.000 0.964 230 A CB -0.533 18.584 19.000 0.195 0.000 1.143 230 A HN 0.421 nan 8.150 nan 0.000 0.554 231 E N 0.611 120.788 120.200 -0.039 0.000 2.227 231 E HA 0.480 4.830 4.350 -0.001 0.000 0.268 231 E C -0.896 175.555 176.600 -0.248 0.000 0.907 231 E CA -0.530 55.728 56.400 -0.236 0.000 0.786 231 E CB 1.205 30.740 29.700 -0.275 0.000 1.191 231 E HN 0.342 nan 8.360 nan 0.000 0.411 232 E N 2.390 122.395 120.200 -0.325 0.000 2.320 232 E HA 0.327 4.677 4.350 -0.001 0.000 0.264 232 E C -0.387 176.058 176.600 -0.258 0.000 0.923 232 E CA -0.931 55.328 56.400 -0.236 0.000 0.796 232 E CB 1.496 31.079 29.700 -0.196 0.000 1.262 232 E HN 0.521 nan 8.360 nan 0.000 0.428 233 L N 1.528 122.638 121.223 -0.189 0.000 2.485 233 L HA 0.056 4.396 4.340 -0.001 0.000 0.275 233 L C 1.001 177.750 176.870 -0.202 0.000 1.207 233 L CA 0.166 54.903 54.840 -0.173 0.000 0.855 233 L CB 0.166 42.149 42.059 -0.126 0.000 1.114 233 L HN 0.544 nan 8.230 nan 0.000 0.485 234 S N 2.992 118.566 115.700 -0.211 0.000 2.747 234 S HA 0.527 4.996 4.470 -0.001 0.000 0.300 234 S C -1.916 172.509 174.600 -0.292 0.000 1.121 234 S CA -1.214 56.827 58.200 -0.265 0.000 0.995 234 S CB 1.826 64.866 63.200 -0.266 0.000 1.113 234 S HN 0.503 nan 8.310 nan 0.000 0.547 235 P HA 0.225 nan 4.420 nan 0.000 0.235 235 P C -0.419 176.690 177.300 -0.318 0.000 1.177 235 P CA 0.476 63.291 63.100 -0.475 0.000 0.785 235 P CB -0.267 31.063 31.700 -0.617 0.000 0.885 236 F N -3.050 116.896 119.950 -0.006 0.000 2.686 236 F HA 0.651 5.178 4.527 -0.001 0.000 0.311 236 F C -3.067 172.738 175.800 0.008 0.000 1.128 236 F CA -3.508 54.492 58.000 0.001 0.000 0.946 236 F CB -0.488 38.515 39.000 0.006 0.000 1.336 236 F HN -0.455 nan 8.300 nan 0.000 0.457 237 P HA 0.276 nan 4.420 nan 0.000 0.266 237 P C 0.736 178.138 177.300 0.170 0.000 1.195 237 P CA 1.654 64.840 63.100 0.144 0.000 0.768 237 P CB 0.813 32.578 31.700 0.108 0.000 0.838 238 G N 1.411 110.287 108.800 0.126 0.000 2.284 238 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.247 238 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.247 238 G C 0.208 175.196 174.900 0.146 0.000 1.012 238 G CA 0.088 45.266 45.100 0.130 0.000 0.618 238 G HN 0.633 nan 8.290 nan 0.000 0.521 239 E N -0.000 120.290 120.200 0.150 0.000 2.227 239 E HA 0.600 4.949 4.350 -0.001 0.000 0.282 239 E C -0.825 175.829 176.600 0.090 0.000 1.015 239 E CA -1.061 55.409 56.400 0.117 0.000 0.823 239 E CB 0.463 30.181 29.700 0.031 0.000 1.081 239 E HN 0.206 nan 8.360 nan 0.000 0.396 240 F N 4.040 123.979 119.950 -0.017 0.000 2.422 240 F HA 0.418 4.945 4.527 -0.001 0.000 0.333 240 F C -0.453 175.334 175.800 -0.021 0.000 1.095 240 F CA -0.752 57.235 58.000 -0.021 0.000 1.038 240 F CB 1.063 40.054 39.000 -0.015 0.000 1.156 240 F HN 0.386 nan 8.300 nan 0.000 0.483 241 R N 7.752 127.955 120.500 -0.495 0.000 2.409 241 R HA 0.386 4.725 4.340 -0.001 0.000 0.313 241 R C -1.078 174.995 176.300 -0.378 0.000 0.953 241 R CA -0.751 55.198 56.100 -0.250 0.000 0.849 241 R CB 1.259 31.416 30.300 -0.239 0.000 1.171 241 R HN 0.932 nan 8.270 nan 0.000 0.458 242 M N 4.314 123.972 119.600 0.097 0.000 2.235 242 M HA 0.134 4.613 4.480 -0.001 0.000 0.351 242 M C 1.407 177.756 176.300 0.082 0.000 1.178 242 M CA 0.171 55.619 55.300 0.246 0.000 1.143 242 M CB 1.052 33.898 32.600 0.409 0.000 1.530 242 M HN 0.760 nan 8.290 nan 0.000 0.461 243 R N 1.421 121.948 120.500 0.045 0.000 2.096 243 R HA -0.175 4.165 4.340 -0.001 0.000 0.240 243 R C 1.878 178.187 176.300 0.014 0.000 1.139 243 R CA 2.670 58.762 56.100 -0.014 0.000 0.952 243 R CB -0.235 30.041 30.300 -0.040 0.000 0.854 243 R HN 0.945 nan 8.270 nan 0.000 0.436 244 S N 0.238 115.988 115.700 0.083 0.000 2.382 244 S HA -0.137 4.332 4.470 -0.001 0.000 0.228 244 S C 1.455 176.115 174.600 0.099 0.000 1.027 244 S CA 1.400 59.658 58.200 0.097 0.000 0.991 244 S CB -0.297 62.997 63.200 0.157 0.000 0.823 244 S HN 0.339 nan 8.310 nan 0.000 0.469 245 D N 2.374 122.882 120.400 0.180 0.000 2.117 245 D HA 0.107 4.746 4.640 -0.001 0.000 0.198 245 D C 2.313 178.549 176.300 -0.107 0.000 0.982 245 D CA 1.418 55.554 54.000 0.228 0.000 0.828 245 D CB -0.711 40.379 40.800 0.483 0.000 0.967 245 D HN 0.521 nan 8.370 nan 0.000 0.464 246 A N 0.610 123.371 122.820 -0.099 0.000 1.902 246 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 246 A C 2.386 179.817 177.584 -0.255 0.000 1.181 246 A CA 0.967 52.883 52.037 -0.201 0.000 0.623 246 A CB -0.746 18.166 19.000 -0.146 0.000 0.818 246 A HN 0.210 nan 8.150 nan 0.000 0.443 247 L N -0.847 120.270 121.223 -0.177 0.000 2.056 247 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 247 L C 2.501 179.245 176.870 -0.210 0.000 1.078 247 L CA 0.833 55.578 54.840 -0.159 0.000 0.749 247 L CB -0.503 41.505 42.059 -0.085 0.000 0.901 247 L HN 0.345 nan 8.230 nan 0.000 0.433 248 L N -0.286 120.794 121.223 -0.239 0.000 2.141 248 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 248 L C 2.793 179.328 176.870 -0.558 0.000 1.094 248 L CA 0.963 55.658 54.840 -0.242 0.000 0.763 248 L CB -0.611 41.427 42.059 -0.034 0.000 0.908 248 L HN 0.235 nan 8.230 nan 0.000 0.437 249 A N 0.023 122.167 122.820 -1.126 0.000 2.015 249 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 249 A C 2.282 179.507 177.584 -0.599 0.000 1.163 249 A CA 1.217 52.354 52.037 -1.500 0.000 0.646 249 A CB -0.261 17.733 19.000 -1.677 0.000 0.806 249 A HN 0.372 nan 8.150 nan 0.000 0.448 250 R N -0.703 119.564 120.500 -0.390 0.000 2.308 250 R HA 0.104 4.443 4.340 -0.001 0.000 0.202 250 R C -0.033 176.190 176.300 -0.128 0.000 0.898 250 R CA -0.075 55.899 56.100 -0.210 0.000 1.046 250 R CB 0.231 30.422 30.300 -0.182 0.000 1.026 250 R HN 0.429 nan 8.270 nan 0.000 0.512 251 D N 0.922 121.248 120.400 -0.122 0.000 2.424 251 D HA -0.046 4.594 4.640 -0.001 0.000 0.244 251 D C 0.949 177.233 176.300 -0.028 0.000 1.134 251 D CA 0.205 54.168 54.000 -0.061 0.000 0.881 251 D CB 1.299 42.073 40.800 -0.044 0.000 1.191 251 D HN 0.112 nan 8.370 nan 0.000 0.445 252 S N 3.960 119.652 115.700 -0.014 0.000 2.469 252 S HA -0.161 4.308 4.470 -0.001 0.000 0.238 252 S C 1.602 176.213 174.600 0.019 0.000 0.998 252 S CA 0.673 58.875 58.200 0.003 0.000 0.957 252 S CB 0.018 63.219 63.200 0.002 0.000 0.764 252 S HN 0.523 nan 8.310 nan 0.000 0.514 253 R N 0.830 121.344 120.500 0.023 0.000 2.119 253 R HA 0.048 4.388 4.340 -0.001 0.000 0.222 253 R C 2.067 178.404 176.300 0.061 0.000 1.088 253 R CA 1.574 57.698 56.100 0.039 0.000 0.984 253 R CB -0.246 30.079 30.300 0.040 0.000 0.884 253 R HN 0.762 nan 8.270 nan 0.000 0.447 254 T N -3.861 110.735 114.554 0.069 0.000 2.975 254 T HA 0.325 4.675 4.350 -0.001 0.000 0.257 254 T C 1.801 176.594 174.700 0.155 0.000 1.003 254 T CA 0.230 62.404 62.100 0.124 0.000 0.932 254 T CB 0.640 69.606 68.868 0.162 0.000 1.087 254 T HN 0.091 nan 8.240 nan 0.000 0.512 255 A N 1.236 124.106 122.820 0.084 0.000 1.908 255 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 255 A C 2.507 180.173 177.584 0.137 0.000 1.181 255 A CA 1.717 53.807 52.037 0.088 0.000 0.627 255 A CB -1.499 17.513 19.000 0.020 0.000 0.818 255 A HN 0.693 nan 8.150 nan 0.000 0.445 256 c N -1.476 117.180 118.600 0.094 0.000 2.425 256 c HA -0.015 4.555 4.570 -0.001 0.000 0.277 256 c C 2.764 176.890 174.090 0.060 0.000 1.280 256 c CA 1.272 57.642 56.329 0.070 0.000 1.744 256 c CB -1.234 41.302 42.510 0.044 0.000 1.989 256 c HN 0.715 nan 8.230 nan 0.000 0.491 257 R N 0.201 120.749 120.500 0.079 0.000 2.075 257 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 257 R C 2.180 178.485 176.300 0.010 0.000 1.126 257 R CA 1.352 57.472 56.100 0.033 0.000 0.963 257 R CB -0.815 29.519 30.300 0.057 0.000 0.858 257 R HN 0.722 nan 8.270 nan 0.000 0.435 258 W N 1.519 122.778 121.300 -0.069 0.000 2.358 258 W HA -0.214 4.445 4.660 -0.001 0.000 0.303 258 W C 1.747 178.188 176.519 -0.130 0.000 1.208 258 W CA 2.017 59.318 57.345 -0.074 0.000 1.274 258 W CB -0.409 29.086 29.460 0.059 0.000 1.138 258 W HN 0.369 nan 8.180 nan 0.000 0.515 259 Q N 0.384 120.302 119.800 0.198 0.000 2.124 259 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 259 Q C 2.309 178.207 176.000 -0.171 0.000 0.977 259 Q CA 2.758 58.592 55.803 0.051 0.000 0.850 259 Q CB -0.352 28.429 28.738 0.071 0.000 0.901 259 Q HN 0.181 nan 8.270 nan 0.000 0.429 260 S N -0.837 114.767 115.700 -0.160 0.000 2.522 260 S HA -0.008 4.462 4.470 -0.001 0.000 0.227 260 S C 1.646 176.082 174.600 -0.274 0.000 0.986 260 S CA 0.359 58.437 58.200 -0.203 0.000 0.929 260 S CB 0.072 63.188 63.200 -0.140 0.000 0.769 260 S HN 0.319 nan 8.310 nan 0.000 0.529 261 M N 2.617 121.972 119.600 -0.409 0.000 2.561 261 M HA 0.074 4.554 4.480 -0.001 0.000 0.238 261 M C 2.092 178.121 176.300 -0.452 0.000 1.131 261 M CA 1.162 56.084 55.300 -0.629 0.000 1.046 261 M CB -1.212 30.512 32.600 -1.459 0.000 1.532 261 M HN 0.719 nan 8.290 nan 0.000 0.497 262 T N -2.203 112.180 114.554 -0.285 0.000 2.896 262 T HA -0.036 4.313 4.350 -0.001 0.000 0.263 262 T C 1.859 176.491 174.700 -0.113 0.000 1.050 262 T CA 1.485 63.506 62.100 -0.132 0.000 1.140 262 T CB -0.351 68.452 68.868 -0.108 0.000 0.877 262 T HN 0.391 nan 8.240 nan 0.000 0.457 263 S N 0.327 115.932 115.700 -0.159 0.000 2.501 263 S HA 0.265 4.735 4.470 -0.001 0.000 0.220 263 S C 0.931 175.481 174.600 -0.083 0.000 0.997 263 S CA -0.040 58.093 58.200 -0.113 0.000 0.919 263 S CB -0.087 63.032 63.200 -0.136 0.000 0.778 263 S HN 0.482 nan 8.310 nan 0.000 0.523 264 S N 0.753 116.396 115.700 -0.095 0.000 2.707 264 S HA 0.441 4.910 4.470 -0.001 0.000 0.303 264 S C 0.232 174.793 174.600 -0.065 0.000 1.132 264 S CA -0.828 57.331 58.200 -0.068 0.000 1.046 264 S CB 0.833 63.995 63.200 -0.063 0.000 1.004 264 S HN 0.228 nan 8.310 nan 0.000 0.483 265 N N 3.219 121.892 118.700 -0.045 0.000 2.244 265 N HA -0.115 4.625 4.740 -0.001 0.000 0.183 265 N C 1.514 177.024 175.510 0.001 0.000 1.016 265 N CA 1.181 54.208 53.050 -0.039 0.000 0.866 265 N CB -0.200 38.274 38.487 -0.022 0.000 0.980 265 N HN 0.830 nan 8.380 nan 0.000 0.430 266 E N 1.310 121.511 120.200 0.002 0.000 2.012 266 E HA -0.109 4.240 4.350 -0.001 0.000 0.197 266 E C 1.891 178.502 176.600 0.019 0.000 1.007 266 E CA 1.268 57.678 56.400 0.017 0.000 0.816 266 E CB -0.364 29.339 29.700 0.004 0.000 0.762 266 E HN 0.016 nan 8.360 nan 0.000 0.451 267 V N 1.332 121.239 119.914 -0.011 0.000 2.287 267 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 267 V C 2.623 178.710 176.094 -0.011 0.000 1.053 267 V CA 2.286 64.574 62.300 -0.020 0.000 1.027 267 V CB -0.703 31.088 31.823 -0.054 0.000 0.646 267 V HN 0.474 nan 8.190 nan 0.000 0.447 268 M N 0.720 120.296 119.600 -0.039 0.000 2.108 268 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 268 M C 2.051 178.425 176.300 0.122 0.000 1.066 268 M CA 2.516 57.796 55.300 -0.034 0.000 1.107 268 M CB -0.666 31.866 32.600 -0.114 0.000 1.356 268 M HN 0.394 nan 8.290 nan 0.000 0.406 269 G N -0.270 108.636 108.800 0.176 0.000 2.418 269 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 269 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 269 G C 1.292 176.329 174.900 0.228 0.000 1.158 269 G CA 0.826 46.121 45.100 0.325 0.000 0.771 269 G HN 0.630 nan 8.290 nan 0.000 0.545 270 Q N -0.183 119.693 119.800 0.127 0.000 2.079 270 Q HA -0.021 4.319 4.340 -0.001 0.000 0.200 270 Q C 2.821 178.873 176.000 0.086 0.000 0.974 270 Q CA 0.948 56.801 55.803 0.083 0.000 0.840 270 Q CB -0.128 28.637 28.738 0.044 0.000 0.898 270 Q HN 0.397 nan 8.270 nan 0.000 0.430 271 R N -0.480 120.074 120.500 0.090 0.000 2.092 271 R HA -0.162 4.178 4.340 -0.001 0.000 0.231 271 R C 2.096 178.471 176.300 0.125 0.000 1.119 271 R CA 1.423 57.569 56.100 0.078 0.000 0.970 271 R CB -0.301 30.024 30.300 0.041 0.000 0.864 271 R HN 0.333 nan 8.270 nan 0.000 0.440 272 Y N 1.420 121.756 120.300 0.061 0.000 2.163 272 Y HA -0.186 4.364 4.550 -0.001 0.000 0.288 272 Y C 2.587 178.503 175.900 0.027 0.000 1.136 272 Y CA 1.460 59.602 58.100 0.072 0.000 1.147 272 Y CB -0.031 38.554 38.460 0.207 0.000 0.987 272 Y HN -0.137 nan 8.280 nan 0.000 0.509 273 R N 0.477 121.015 120.500 0.063 0.000 2.091 273 R HA -0.196 4.143 4.340 -0.001 0.000 0.238 273 R C 2.292 178.535 176.300 -0.094 0.000 1.136 273 R CA 1.434 57.493 56.100 -0.068 0.000 0.959 273 R CB -0.586 29.723 30.300 0.015 0.000 0.856 273 R HN 0.471 nan 8.270 nan 0.000 0.437 274 A N 0.635 123.435 122.820 -0.032 0.000 1.898 274 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 274 A C 2.360 179.931 177.584 -0.021 0.000 1.181 274 A CA 1.593 53.619 52.037 -0.018 0.000 0.620 274 A CB -0.751 18.256 19.000 0.011 0.000 0.819 274 A HN 0.545 nan 8.150 nan 0.000 0.442 275 A N -0.835 121.962 122.820 -0.038 0.000 1.902 275 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 275 A C 2.172 179.722 177.584 -0.057 0.000 1.181 275 A CA 1.944 53.976 52.037 -0.008 0.000 0.623 275 A CB -0.476 18.489 19.000 -0.059 0.000 0.818 275 A HN 0.424 nan 8.150 nan 0.000 0.443 276 M N -0.400 119.049 119.600 -0.253 0.000 2.175 276 M HA -0.090 4.389 4.480 -0.001 0.000 0.264 276 M C 2.493 178.735 176.300 -0.097 0.000 1.063 276 M CA 1.464 56.611 55.300 -0.256 0.000 1.119 276 M CB -1.498 30.816 32.600 -0.477 0.000 1.377 276 M HN 0.495 nan 8.290 nan 0.000 0.415 277 A N 0.250 123.022 122.820 -0.081 0.000 1.902 277 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 277 A C 2.335 179.917 177.584 -0.003 0.000 1.181 277 A CA 2.064 54.075 52.037 -0.043 0.000 0.623 277 A CB -0.641 18.335 19.000 -0.041 0.000 0.818 277 A HN 0.505 nan 8.150 nan 0.000 0.443 278 K N -1.020 119.404 120.400 0.040 0.000 2.057 278 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 278 K C 2.112 178.780 176.600 0.114 0.000 1.050 278 K CA 1.575 57.901 56.287 0.066 0.000 0.935 278 K CB -0.230 32.340 32.500 0.117 0.000 0.715 278 K HN 0.494 nan 8.250 nan 0.000 0.439 279 M N 0.858 120.602 119.600 0.241 0.000 2.229 279 M HA -0.145 4.335 4.480 -0.001 0.000 0.264 279 M C 1.850 178.237 176.300 0.144 0.000 1.063 279 M CA 1.864 57.353 55.300 0.314 0.000 1.114 279 M CB -0.045 32.736 32.600 0.302 0.000 1.387 279 M HN 0.243 nan 8.290 nan 0.000 0.420 280 S N -0.296 115.447 115.700 0.071 0.000 2.442 280 S HA -0.073 4.397 4.470 -0.001 0.000 0.236 280 S C 1.244 175.857 174.600 0.021 0.000 1.007 280 S CA 0.993 59.213 58.200 0.034 0.000 0.965 280 S CB -1.020 62.174 63.200 -0.010 0.000 0.773 280 S HN 0.561 nan 8.310 nan 0.000 0.504 281 V N -1.362 118.565 119.914 0.022 0.000 3.214 281 V HA 0.490 4.609 4.120 -0.001 0.000 0.330 281 V C 0.212 176.324 176.094 0.029 0.000 1.403 281 V CA -0.680 61.650 62.300 0.050 0.000 1.143 281 V CB -0.832 30.994 31.823 0.005 0.000 1.098 281 V HN 0.370 nan 8.190 nan 0.000 0.463 282 L N 2.781 123.963 121.223 -0.069 0.000 2.477 282 L HA 0.523 4.862 4.340 -0.001 0.000 0.272 282 L C 1.509 178.050 176.870 -0.548 0.000 1.157 282 L CA 1.240 55.817 54.840 -0.439 0.000 0.889 282 L CB 0.207 42.031 42.059 -0.392 0.000 1.158 282 L HN 0.591 nan 8.230 nan 0.000 0.473 283 G N 2.489 110.748 108.800 -0.900 0.000 2.175 283 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 283 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 283 G C -0.171 174.287 174.900 -0.737 0.000 0.982 283 G CA -0.419 44.251 45.100 -0.718 0.000 0.641 283 G HN 0.440 nan 8.290 nan 0.000 0.527 284 F N -0.044 119.814 119.950 -0.153 0.000 2.664 284 F HA 0.664 5.191 4.527 0.000 0.000 0.329 284 F C -0.257 175.501 175.800 -0.070 0.000 1.090 284 F CA -0.928 57.027 58.000 -0.075 0.000 0.978 284 F CB 1.607 40.567 39.000 -0.066 0.000 1.378 284 F HN -0.047 nan 8.300 nan 0.000 0.495 285 D N 0.249 120.755 120.400 0.177 0.000 2.414 285 D HA 0.261 4.900 4.640 -0.001 0.000 0.232 285 D C 0.926 177.257 176.300 0.052 0.000 1.070 285 D CA -0.631 53.415 54.000 0.075 0.000 0.839 285 D CB 0.964 41.797 40.800 0.055 0.000 1.079 285 D HN 0.582 nan 8.370 nan 0.000 0.521 286 R N 3.343 123.852 120.500 0.016 0.000 2.105 286 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 286 R C 0.666 176.948 176.300 -0.029 0.000 1.135 286 R CA 0.915 57.001 56.100 -0.022 0.000 0.967 286 R CB -0.437 29.843 30.300 -0.033 0.000 0.861 286 R HN 0.273 nan 8.270 nan 0.000 0.442 287 N N 1.169 119.861 118.700 -0.014 0.000 2.443 287 N HA -0.080 4.660 4.740 -0.001 0.000 0.184 287 N C 1.165 176.668 175.510 -0.013 0.000 1.037 287 N CA 1.351 54.392 53.050 -0.015 0.000 0.896 287 N CB 0.117 38.601 38.487 -0.006 0.000 0.959 287 N HN 0.479 nan 8.380 nan 0.000 0.442 288 A N 0.070 122.887 122.820 -0.004 0.000 2.308 288 A HA 0.282 4.602 4.320 -0.001 0.000 0.217 288 A C 0.783 178.353 177.584 -0.023 0.000 1.216 288 A CA -0.126 51.911 52.037 0.001 0.000 0.864 288 A CB 0.171 19.190 19.000 0.031 0.000 0.902 288 A HN 0.068 nan 8.150 nan 0.000 0.499 289 L N -0.872 120.318 121.223 -0.055 0.000 2.332 289 L HA 0.473 4.812 4.340 -0.001 0.000 0.269 289 L C -0.191 176.610 176.870 -0.114 0.000 1.016 289 L CA -0.705 54.071 54.840 -0.108 0.000 0.809 289 L CB 1.952 43.912 42.059 -0.166 0.000 1.280 289 L HN -0.069 nan 8.230 nan 0.000 0.447 290 T N -0.319 114.145 114.554 -0.149 0.000 2.794 290 T HA 0.154 4.504 4.350 -0.001 0.000 0.280 290 T C -0.647 173.930 174.700 -0.206 0.000 0.987 290 T CA -0.413 61.607 62.100 -0.133 0.000 0.993 290 T CB 1.228 70.043 68.868 -0.088 0.000 0.939 290 T HN 0.392 nan 8.240 nan 0.000 0.449 291 D N 1.673 121.982 120.400 -0.151 0.000 2.339 291 D HA 0.145 4.784 4.640 -0.001 0.000 0.256 291 D C -0.296 175.928 176.300 -0.126 0.000 1.214 291 D CA -0.480 53.425 54.000 -0.159 0.000 0.877 291 D CB 0.468 41.214 40.800 -0.090 0.000 1.111 291 D HN 0.508 nan 8.370 nan 0.000 0.478 292 c N 3.175 121.671 118.600 -0.173 0.000 2.778 292 c HA 0.182 4.751 4.570 -0.001 0.000 0.252 292 c C 1.898 176.052 174.090 0.107 0.000 1.693 292 c CA -0.450 55.865 56.329 -0.024 0.000 1.724 292 c CB -1.054 41.438 42.510 -0.030 0.000 3.153 292 c HN 0.582 nan 8.230 nan 0.000 0.493 293 S N 1.929 117.657 115.700 0.046 0.000 2.447 293 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 293 S C 1.635 176.264 174.600 0.050 0.000 1.006 293 S CA 1.798 60.036 58.200 0.063 0.000 0.957 293 S CB -0.204 63.005 63.200 0.015 0.000 0.773 293 S HN 0.912 nan 8.310 nan 0.000 0.507 294 D N 0.875 121.310 120.400 0.059 0.000 2.363 294 D HA -0.016 4.624 4.640 -0.001 0.000 0.226 294 D C 1.285 177.640 176.300 0.092 0.000 1.020 294 D CA 0.231 54.276 54.000 0.076 0.000 0.892 294 D CB -0.342 40.517 40.800 0.098 0.000 0.900 294 D HN 0.284 nan 8.370 nan 0.000 0.531 295 V N 0.458 120.391 119.914 0.031 0.000 2.951 295 V HA 0.014 4.134 4.120 -0.001 0.000 0.255 295 V C 1.043 177.109 176.094 -0.047 0.000 1.088 295 V CA 0.252 62.495 62.300 -0.095 0.000 1.109 295 V CB -0.356 31.315 31.823 -0.253 0.000 0.724 295 V HN 0.218 nan 8.190 nan 0.000 0.471 296 I N 3.721 124.252 120.570 -0.065 0.000 2.452 296 I HA 0.234 4.404 4.170 -0.001 0.000 0.287 296 I C -1.757 174.313 176.117 -0.079 0.000 1.079 296 I CA -2.488 58.723 61.300 -0.148 0.000 1.387 296 I CB 0.040 37.931 38.000 -0.181 0.000 1.404 296 I HN 0.170 nan 8.210 nan 0.000 0.522 297 P HA 0.180 nan 4.420 nan 0.000 0.274 297 P C -0.346 176.917 177.300 -0.061 0.000 1.256 297 P CA -0.397 62.678 63.100 -0.041 0.000 0.795 297 P CB 0.842 32.523 31.700 -0.032 0.000 1.038 298 S N -0.481 115.196 115.700 -0.038 0.000 2.585 298 S HA 0.563 5.032 4.470 -0.001 0.000 0.277 298 S C 0.195 174.765 174.600 -0.050 0.000 1.241 298 S CA -0.479 57.696 58.200 -0.042 0.000 1.041 298 S CB 0.916 64.103 63.200 -0.021 0.000 0.987 298 S HN 0.665 nan 8.310 nan 0.000 0.512 299 A N 1.711 124.496 122.820 -0.057 0.000 2.279 299 A HA 0.636 4.956 4.320 -0.001 0.000 0.303 299 A C 0.338 177.903 177.584 -0.031 0.000 1.108 299 A CA -0.762 51.241 52.037 -0.057 0.000 0.830 299 A CB 0.168 19.125 19.000 -0.073 0.000 1.106 299 A HN 0.993 nan 8.150 nan 0.000 0.493 300 V N 0.752 120.651 119.914 -0.026 0.000 2.740 300 V HA 0.387 4.507 4.120 -0.001 0.000 0.303 300 V C 0.526 176.617 176.094 -0.004 0.000 1.054 300 V CA -0.296 61.996 62.300 -0.013 0.000 1.106 300 V CB 0.206 32.023 31.823 -0.011 0.000 0.957 300 V HN 0.768 nan 8.190 nan 0.000 0.486 301 S N 3.497 119.197 115.700 0.001 0.000 2.579 301 S HA 0.139 4.609 4.470 -0.001 0.000 0.275 301 S C 0.296 174.902 174.600 0.011 0.000 1.345 301 S CA -0.263 57.942 58.200 0.008 0.000 1.031 301 S CB 0.046 63.250 63.200 0.007 0.000 0.892 301 S HN 1.023 nan 8.310 nan 0.000 0.529 302 N N 1.476 120.186 118.700 0.017 0.000 2.511 302 N HA 0.181 4.920 4.740 -0.001 0.000 0.249 302 N C -0.038 175.478 175.510 0.010 0.000 0.971 302 N CA -0.501 52.558 53.050 0.015 0.000 0.938 302 N CB 0.272 38.773 38.487 0.024 0.000 1.131 302 N HN 0.440 nan 8.380 nan 0.000 0.505 303 N N 1.988 120.691 118.700 0.006 0.000 2.463 303 N HA -0.013 4.726 4.740 -0.001 0.000 0.181 303 N C 0.355 175.866 175.510 0.002 0.000 1.078 303 N CA 0.064 53.116 53.050 0.003 0.000 0.902 303 N CB 0.220 38.709 38.487 0.002 0.000 0.970 303 N HN 0.504 nan 8.380 nan 0.000 0.451 304 A N 0.880 123.700 122.820 0.001 0.000 2.462 304 A HA 0.526 4.846 4.320 -0.001 0.000 0.243 304 A C 0.421 178.004 177.584 -0.002 0.000 1.076 304 A CA -0.239 51.798 52.037 -0.001 0.000 0.773 304 A CB 0.249 19.248 19.000 -0.001 0.000 1.010 304 A HN 0.247 nan 8.150 nan 0.000 0.493 305 A N 3.054 125.873 122.820 -0.001 0.000 2.282 305 A HA 0.735 5.055 4.320 -0.001 0.000 0.319 305 A C -2.475 175.110 177.584 0.001 0.000 1.121 305 A CA -1.715 50.321 52.037 -0.002 0.000 0.836 305 A CB -0.130 18.870 19.000 -0.000 0.000 1.146 305 A HN 0.659 nan 8.150 nan 0.000 0.494 306 P HA 0.342 nan 4.420 nan 0.000 0.268 306 P C -0.651 176.664 177.300 0.024 0.000 1.205 306 P CA 0.069 63.176 63.100 0.011 0.000 0.771 306 P CB 0.762 32.464 31.700 0.004 0.000 0.858 307 V N 0.564 120.498 119.914 0.034 0.000 3.114 307 V HA 0.557 4.677 4.120 -0.001 0.000 0.308 307 V C -0.734 175.395 176.094 0.060 0.000 1.168 307 V CA -1.044 61.279 62.300 0.039 0.000 1.015 307 V CB 2.134 33.968 31.823 0.018 0.000 1.050 307 V HN 0.262 nan 8.190 nan 0.000 0.433 308 I N 4.920 125.527 120.570 0.062 0.000 2.297 308 I HA 0.421 4.591 4.170 -0.001 0.000 0.291 308 I C -2.039 174.104 176.117 0.044 0.000 1.033 308 I CA -1.687 59.659 61.300 0.077 0.000 1.253 308 I CB 1.831 39.875 38.000 0.074 0.000 1.396 308 I HN 0.596 nan 8.210 nan 0.000 0.476 309 P HA 0.155 nan 4.420 nan 0.000 0.279 309 P C 0.601 177.853 177.300 -0.080 0.000 1.276 309 P CA -0.004 63.062 63.100 -0.057 0.000 0.801 309 P CB 0.911 32.522 31.700 -0.149 0.000 1.127 310 G N -0.727 107.983 108.800 -0.151 0.000 2.203 310 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.263 310 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.263 310 G C 0.900 175.775 174.900 -0.042 0.000 1.012 310 G CA 0.730 45.754 45.100 -0.127 0.000 0.749 310 G HN 1.069 nan 8.290 nan 0.000 0.512 311 G N -1.872 106.913 108.800 -0.026 0.000 2.184 311 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.264 311 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.264 311 G C 0.577 175.482 174.900 0.007 0.000 0.975 311 G CA 0.716 45.811 45.100 -0.008 0.000 0.642 311 G HN 1.333 nan 8.290 nan 0.000 0.536 312 L N 1.037 122.274 121.223 0.022 0.000 2.466 312 L HA 0.617 4.956 4.340 -0.001 0.000 0.257 312 L C 1.359 178.242 176.870 0.021 0.000 1.189 312 L CA 0.288 55.148 54.840 0.034 0.000 0.813 312 L CB 0.879 42.982 42.059 0.073 0.000 1.118 312 L HN 0.451 nan 8.230 nan 0.000 0.471 313 T N -2.680 111.879 114.554 0.008 0.000 2.807 313 T HA 0.213 4.563 4.350 -0.001 0.000 0.277 313 T C 0.614 175.299 174.700 -0.024 0.000 1.006 313 T CA -0.606 61.493 62.100 -0.002 0.000 1.006 313 T CB 1.413 70.275 68.868 -0.009 0.000 1.274 313 T HN 0.236 nan 8.240 nan 0.000 0.569 314 V N 0.646 120.538 119.914 -0.037 0.000 2.867 314 V HA -0.052 4.068 4.120 -0.001 0.000 0.260 314 V C 1.359 177.355 176.094 -0.165 0.000 1.099 314 V CA 1.916 64.151 62.300 -0.108 0.000 1.122 314 V CB -0.974 30.803 31.823 -0.077 0.000 0.708 314 V HN 0.827 nan 8.190 nan 0.000 0.490 315 D N -0.366 119.974 120.400 -0.100 0.000 2.349 315 D HA -0.064 4.575 4.640 -0.001 0.000 0.224 315 D C 1.264 177.509 176.300 -0.092 0.000 1.029 315 D CA 0.795 54.737 54.000 -0.098 0.000 0.879 315 D CB 0.185 40.948 40.800 -0.061 0.000 0.906 315 D HN 0.523 nan 8.370 nan 0.000 0.528 316 D N -0.101 120.249 120.400 -0.083 0.000 2.339 316 D HA 0.002 4.642 4.640 -0.001 0.000 0.217 316 D C 0.284 176.530 176.300 -0.090 0.000 1.050 316 D CA -0.055 53.906 54.000 -0.065 0.000 0.856 316 D CB 0.383 41.167 40.800 -0.026 0.000 0.922 316 D HN -0.043 nan 8.370 nan 0.000 0.518 317 I N 1.803 122.282 120.570 -0.152 0.000 2.395 317 I HA 0.111 4.281 4.170 -0.001 0.000 0.289 317 I C 0.379 176.384 176.117 -0.186 0.000 1.023 317 I CA -0.197 60.985 61.300 -0.196 0.000 1.350 317 I CB 1.137 38.888 38.000 -0.415 0.000 1.409 317 I HN -0.017 nan 8.210 nan 0.000 0.507 318 E N 5.615 125.737 120.200 -0.130 0.000 1.892 318 E HA 0.175 4.525 4.350 -0.001 0.000 0.271 318 E C -0.434 176.110 176.600 -0.093 0.000 1.146 318 E CA -0.413 55.922 56.400 -0.108 0.000 1.096 318 E CB 0.549 30.192 29.700 -0.096 0.000 1.155 318 E HN 0.305 nan 8.360 nan 0.000 0.458 319 V N 2.320 122.163 119.914 -0.117 0.000 2.583 319 V HA -0.144 3.976 4.120 -0.001 0.000 0.302 319 V C 1.026 177.117 176.094 -0.006 0.000 1.033 319 V CA 0.910 63.181 62.300 -0.048 0.000 1.194 319 V CB 0.605 32.391 31.823 -0.061 0.000 0.879 319 V HN 0.584 nan 8.190 nan 0.000 0.482 320 S N 2.135 117.854 115.700 0.032 0.000 2.559 320 S HA 0.106 4.576 4.470 -0.001 0.000 0.226 320 S C 0.370 174.989 174.600 0.032 0.000 1.000 320 S CA -0.027 58.177 58.200 0.007 0.000 0.948 320 S CB 0.466 63.646 63.200 -0.033 0.000 0.870 320 S HN 0.863 nan 8.310 nan 0.000 0.497 321 c N 4.232 122.873 118.600 0.069 0.000 3.465 321 c HA 0.409 4.979 4.570 -0.001 0.000 0.193 321 c C -1.847 172.287 174.090 0.072 0.000 1.515 321 c CA -1.764 54.604 56.329 0.065 0.000 1.340 321 c CB 0.131 42.685 42.510 0.075 0.000 1.928 321 c HN 0.262 nan 8.230 nan 0.000 0.510 322 P HA -0.097 nan 4.420 nan 0.000 0.228 322 P C 1.349 178.674 177.300 0.042 0.000 1.151 322 P CA 1.435 64.565 63.100 0.049 0.000 0.770 322 P CB 0.018 31.734 31.700 0.026 0.000 0.786 323 S N -1.914 113.807 115.700 0.035 0.000 2.555 323 S HA 0.003 4.473 4.470 -0.001 0.000 0.230 323 S C 0.751 175.368 174.600 0.028 0.000 0.978 323 S CA 0.228 58.444 58.200 0.026 0.000 0.934 323 S CB -0.432 62.780 63.200 0.021 0.000 0.766 323 S HN 0.079 nan 8.310 nan 0.000 0.533 324 E N 1.846 122.069 120.200 0.038 0.000 2.234 324 E HA 0.421 4.770 4.350 -0.001 0.000 0.266 324 E C -3.110 173.520 176.600 0.050 0.000 0.877 324 E CA -2.615 53.804 56.400 0.031 0.000 0.758 324 E CB 1.711 31.422 29.700 0.018 0.000 1.170 324 E HN 0.100 nan 8.360 nan 0.000 0.415 325 P HA -0.008 nan 4.420 nan 0.000 0.263 325 P C -0.427 176.917 177.300 0.074 0.000 1.195 325 P CA 0.122 63.259 63.100 0.063 0.000 0.762 325 P CB -0.012 31.709 31.700 0.034 0.000 0.799 326 F N 6.651 126.604 119.950 0.004 0.000 2.543 326 F HA 0.191 4.717 4.527 -0.001 0.000 0.375 326 F C -1.297 174.505 175.800 0.004 0.000 1.075 326 F CA -1.839 56.164 58.000 0.006 0.000 1.225 326 F CB -0.017 38.988 39.000 0.009 0.000 1.099 326 F HN 0.313 nan 8.300 nan 0.000 0.561 327 P HA -0.039 nan 4.420 nan 0.000 0.269 327 P C -1.007 176.264 177.300 -0.049 0.000 1.217 327 P CA -0.083 62.875 63.100 -0.237 0.000 0.783 327 P CB 0.575 32.072 31.700 -0.339 0.000 0.898 328 E N 1.629 121.827 120.200 -0.004 0.000 2.290 328 E HA 0.334 4.684 4.350 -0.001 0.000 0.277 328 E C 0.073 176.696 176.600 0.039 0.000 1.035 328 E CA -0.020 56.408 56.400 0.048 0.000 0.873 328 E CB 0.542 30.257 29.700 0.026 0.000 1.029 328 E HN 0.384 nan 8.360 nan 0.000 0.419 329 I N 1.357 121.978 120.570 0.085 0.000 2.619 329 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 329 I C 0.032 176.189 176.117 0.066 0.000 1.100 329 I CA -1.104 60.241 61.300 0.074 0.000 1.043 329 I CB 2.012 40.086 38.000 0.123 0.000 1.239 329 I HN 0.403 nan 8.210 nan 0.000 0.420 330 A N 4.032 126.877 122.820 0.043 0.000 2.466 330 A HA 0.692 5.011 4.320 -0.001 0.000 0.238 330 A C 0.068 177.675 177.584 0.038 0.000 1.074 330 A CA -0.026 52.031 52.037 0.033 0.000 0.774 330 A CB 0.324 19.336 19.000 0.020 0.000 1.015 330 A HN 0.867 nan 8.150 nan 0.000 0.498 331 A N 0.969 123.806 122.820 0.028 0.000 2.330 331 A HA 0.704 5.024 4.320 -0.001 0.000 0.313 331 A C 0.182 177.772 177.584 0.010 0.000 1.124 331 A CA 0.104 52.156 52.037 0.024 0.000 0.774 331 A CB 0.764 19.778 19.000 0.023 0.000 1.198 331 A HN 2.096 nan 8.150 nan 0.000 0.465 332 A N 2.024 124.845 122.820 0.003 0.000 2.304 332 A HA 0.694 5.014 4.320 -0.001 0.000 0.301 332 A C 0.854 178.429 177.584 -0.016 0.000 1.132 332 A CA 0.195 52.225 52.037 -0.011 0.000 0.819 332 A CB 0.185 19.171 19.000 -0.024 0.000 1.094 332 A HN 1.859 nan 8.150 nan 0.000 0.492 333 S N 1.390 117.079 115.700 -0.018 0.000 2.608 333 S HA 0.549 5.019 4.470 -0.001 0.000 0.261 333 S C 0.792 175.375 174.600 -0.028 0.000 1.314 333 S CA -0.125 58.065 58.200 -0.018 0.000 0.992 333 S CB 0.524 63.715 63.200 -0.015 0.000 0.935 333 S HN 1.418 nan 8.310 nan 0.000 0.564 334 G N 0.685 109.471 108.800 -0.024 0.000 2.570 334 G HA2 0.489 4.448 3.960 -0.001 0.000 0.276 334 G HA3 0.489 4.448 3.960 -0.001 0.000 0.276 334 G C -2.027 172.853 174.900 -0.034 0.000 1.346 334 G CA -1.124 43.958 45.100 -0.031 0.000 1.034 334 G HN 0.736 nan 8.290 nan 0.000 0.512 335 P HA 0.303 nan 4.420 nan 0.000 0.282 335 P C -0.619 176.647 177.300 -0.056 0.000 1.287 335 P CA -0.816 62.265 63.100 -0.032 0.000 0.792 335 P CB 0.811 32.498 31.700 -0.022 0.000 1.163 336 L N 2.109 123.307 121.223 -0.042 0.000 2.455 336 L HA 0.220 4.560 4.340 -0.001 0.000 0.272 336 L C -1.742 175.066 176.870 -0.104 0.000 1.174 336 L CA -1.110 53.691 54.840 -0.065 0.000 0.869 336 L CB -0.699 41.373 42.059 0.022 0.000 1.130 336 L HN 0.340 nan 8.230 nan 0.000 0.474 337 P HA 0.362 nan 4.420 nan 0.000 0.278 337 P C -1.769 175.484 177.300 -0.077 0.000 1.258 337 P CA -0.718 62.264 63.100 -0.197 0.000 0.811 337 P CB 1.323 32.824 31.700 -0.333 0.000 1.063 338 A N 2.708 125.516 122.820 -0.020 0.000 2.310 338 A HA 0.505 4.825 4.320 -0.001 0.000 0.304 338 A C -0.025 177.587 177.584 0.046 0.000 1.231 338 A CA -0.788 51.277 52.037 0.046 0.000 0.799 338 A CB 0.167 19.189 19.000 0.037 0.000 1.162 338 A HN 0.465 nan 8.150 nan 0.000 0.486 339 L N 2.266 123.545 121.223 0.093 0.000 2.380 339 L HA 0.481 4.821 4.340 -0.001 0.000 0.273 339 L C 0.951 177.862 176.870 0.068 0.000 1.138 339 L CA -0.276 54.615 54.840 0.084 0.000 0.832 339 L CB 1.251 43.391 42.059 0.136 0.000 1.124 339 L HN 0.780 nan 8.230 nan 0.000 0.454 340 A N 5.741 128.590 122.820 0.048 0.000 2.286 340 A HA 0.665 4.984 4.320 -0.001 0.000 0.286 340 A C -2.185 175.425 177.584 0.042 0.000 1.097 340 A CA -1.376 50.687 52.037 0.043 0.000 0.821 340 A CB 0.001 19.019 19.000 0.031 0.000 1.076 340 A HN 0.533 nan 8.150 nan 0.000 0.490 341 P HA 0.274 nan 4.420 nan 0.000 0.269 341 P C -0.147 177.157 177.300 0.008 0.000 1.215 341 P CA 0.123 63.239 63.100 0.027 0.000 0.780 341 P CB 0.581 32.314 31.700 0.055 0.000 0.898 342 A N 4.113 126.917 122.820 -0.027 0.000 2.498 342 A HA 0.372 4.691 4.320 -0.001 0.000 0.239 342 A C -1.549 176.022 177.584 -0.021 0.000 1.068 342 A CA -0.842 51.176 52.037 -0.033 0.000 0.766 342 A CB -1.231 17.728 19.000 -0.069 0.000 1.003 342 A HN 0.491 nan 8.150 nan 0.000 0.497 343 P HA 0.000 nan 4.420 nan 0.000 0.216 343 P CA 0.000 63.102 63.100 0.003 0.000 0.800 343 P CB 0.000 31.702 31.700 0.003 0.000 0.726