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 1ck6_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TIEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS 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 EIATASGPLP SLAPAP 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.623 174.600 0.039 0.000 1.055 9 S CA 0.000 58.223 58.200 0.039 0.000 1.107 9 S CB 0.000 63.223 63.200 0.038 0.000 0.593 10 V N 3.195 123.140 119.914 0.052 0.000 2.953 10 V HA 0.528 4.650 4.120 0.003 0.000 0.304 10 V C -0.027 176.093 176.094 0.042 0.000 1.073 10 V CA 0.204 62.533 62.300 0.049 0.000 1.064 10 V CB 1.484 33.347 31.823 0.067 0.000 1.047 10 V HN 0.498 nan 8.190 nan 0.000 0.478 11 T N 2.115 116.682 114.554 0.023 0.000 2.791 11 T HA 0.319 4.671 4.350 0.003 0.000 0.288 11 T C -0.232 174.464 174.700 -0.008 0.000 0.999 11 T CA -0.255 61.841 62.100 -0.006 0.000 0.952 11 T CB 0.616 69.475 68.868 -0.015 0.000 0.938 11 T HN 0.759 nan 8.240 nan 0.000 0.444 12 c N 5.042 123.621 118.600 -0.034 0.000 2.595 12 c HA 0.212 4.783 4.570 0.003 0.000 0.384 12 c C -0.432 173.627 174.090 -0.051 0.000 1.289 12 c CA -1.290 55.027 56.329 -0.020 0.000 2.372 12 c CB 0.621 43.112 42.510 -0.033 0.000 2.593 12 c HN 0.687 nan 8.230 nan 0.000 0.639 13 P HA -0.131 nan 4.420 nan 0.000 0.219 13 P C 1.308 178.580 177.300 -0.048 0.000 1.153 13 P CA 2.001 65.086 63.100 -0.025 0.000 0.865 13 P CB -0.015 31.681 31.700 -0.006 0.000 0.788 14 G N -2.269 106.482 108.800 -0.082 0.000 2.956 14 G HA2 0.217 4.179 3.960 0.003 0.000 0.207 14 G HA3 0.217 4.179 3.960 0.003 0.000 0.207 14 G C 1.125 175.945 174.900 -0.134 0.000 1.162 14 G CA 0.448 45.486 45.100 -0.104 0.000 0.796 14 G HN 0.453 nan 8.290 nan 0.000 0.527 15 G N -1.029 107.696 108.800 -0.126 0.000 2.179 15 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 15 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 15 G C 0.322 175.130 174.900 -0.152 0.000 0.977 15 G CA 0.437 45.471 45.100 -0.109 0.000 0.641 15 G HN 0.640 nan 8.290 nan 0.000 0.533 16 Q N 0.514 120.143 119.800 -0.284 0.000 2.306 16 Q HA 0.635 4.976 4.340 0.003 0.000 0.241 16 Q C 0.472 176.353 176.000 -0.199 0.000 0.948 16 Q CA 0.293 55.887 55.803 -0.349 0.000 0.886 16 Q CB 1.515 29.725 28.738 -0.879 0.000 1.227 16 Q HN 0.374 nan 8.270 nan 0.000 0.457 17 S N 0.594 116.251 115.700 -0.071 0.000 2.541 17 S HA 0.667 5.139 4.470 0.003 0.000 0.283 17 S C -0.591 174.086 174.600 0.129 0.000 1.196 17 S CA -0.338 57.876 58.200 0.022 0.000 1.062 17 S CB 1.009 64.226 63.200 0.029 0.000 1.009 17 S HN 0.588 nan 8.310 nan 0.000 0.502 18 T N 1.286 115.934 114.554 0.156 0.000 2.841 18 T HA 0.459 4.811 4.350 0.003 0.000 0.296 18 T C 1.196 175.977 174.700 0.134 0.000 1.166 18 T CA 0.020 62.253 62.100 0.221 0.000 1.007 18 T CB 1.196 70.285 68.868 0.369 0.000 1.253 18 T HN 0.770 nan 8.240 nan 0.000 0.511 19 S N 1.896 117.665 115.700 0.116 0.000 2.387 19 S HA 0.105 4.577 4.470 0.003 0.000 0.226 19 S C 0.797 175.436 174.600 0.065 0.000 1.026 19 S CA 0.352 58.596 58.200 0.073 0.000 0.972 19 S CB -0.224 63.008 63.200 0.054 0.000 0.814 19 S HN 0.688 nan 8.310 nan 0.000 0.477 20 N N 0.155 118.903 118.700 0.079 0.000 2.329 20 N HA 0.233 4.975 4.740 0.003 0.000 0.282 20 N C 0.525 176.088 175.510 0.087 0.000 1.198 20 N CA 0.342 53.431 53.050 0.065 0.000 0.790 20 N CB 2.185 40.699 38.487 0.044 0.000 1.579 20 N HN 0.161 nan 8.380 nan 0.000 0.475 21 S N 1.806 117.548 115.700 0.071 0.000 2.423 21 S HA -0.141 4.331 4.470 0.003 0.000 0.231 21 S C 1.263 175.914 174.600 0.085 0.000 1.014 21 S CA 0.944 59.190 58.200 0.077 0.000 0.965 21 S CB -0.216 63.013 63.200 0.049 0.000 0.785 21 S HN 0.692 nan 8.310 nan 0.000 0.495 22 Q N -0.091 119.756 119.800 0.078 0.000 2.364 22 Q HA -0.021 4.321 4.340 0.003 0.000 0.209 22 Q C 1.794 177.901 176.000 0.178 0.000 0.977 22 Q CA 1.260 57.120 55.803 0.094 0.000 0.885 22 Q CB -0.571 28.215 28.738 0.081 0.000 0.941 22 Q HN 0.713 nan 8.270 nan 0.000 0.464 23 c N -1.266 117.451 118.600 0.195 0.000 2.495 23 c HA -0.008 4.563 4.570 0.003 0.000 0.275 23 c C 2.565 176.802 174.090 0.244 0.000 1.392 23 c CA -0.475 56.018 56.329 0.273 0.000 1.766 23 c CB -0.782 41.833 42.510 0.175 0.000 1.933 23 c HN 0.639 nan 8.230 nan 0.000 0.519 24 c N -0.057 118.680 118.600 0.228 0.000 2.425 24 c HA -0.104 4.468 4.570 0.003 0.000 0.277 24 c C 2.797 176.993 174.090 0.176 0.000 1.280 24 c CA 1.295 57.806 56.329 0.302 0.000 1.744 24 c CB -1.420 41.204 42.510 0.190 0.000 1.989 24 c HN 0.550 nan 8.230 nan 0.000 0.491 25 V N -0.606 119.275 119.914 -0.055 0.000 2.490 25 V HA -0.209 3.913 4.120 0.003 0.000 0.250 25 V C 1.886 177.735 176.094 -0.408 0.000 1.061 25 V CA 1.822 63.972 62.300 -0.251 0.000 1.064 25 V CB -0.426 31.137 31.823 -0.434 0.000 0.670 25 V HN 0.790 nan 8.190 nan 0.000 0.461 26 W N -0.948 120.194 121.300 -0.263 0.000 2.392 26 W HA -0.076 4.585 4.660 0.003 0.000 0.279 26 W C 2.066 178.350 176.519 -0.392 0.000 1.225 26 W CA 0.743 57.736 57.345 -0.587 0.000 1.233 26 W CB -0.471 28.575 29.460 -0.690 0.000 1.122 26 W HN 0.280 nan 8.180 nan 0.000 0.561 27 F N 0.364 120.360 119.950 0.078 0.000 2.293 27 F HA -0.177 4.352 4.527 0.003 0.000 0.300 27 F C 1.930 177.750 175.800 0.035 0.000 1.086 27 F CA 1.228 59.286 58.000 0.098 0.000 1.375 27 F CB -0.698 38.351 39.000 0.082 0.000 1.045 27 F HN -0.168 nan 8.300 nan 0.000 0.516 28 D N -0.374 120.089 120.400 0.106 0.000 2.162 28 D HA -0.112 4.530 4.640 0.003 0.000 0.203 28 D C 2.537 178.754 176.300 -0.139 0.000 0.967 28 D CA 1.318 55.339 54.000 0.036 0.000 0.840 28 D CB -0.690 40.146 40.800 0.060 0.000 0.972 28 D HN 0.267 nan 8.370 nan 0.000 0.482 29 V N 0.589 120.264 119.914 -0.399 0.000 2.871 29 V HA -0.078 4.043 4.120 0.003 0.000 0.256 29 V C 2.076 178.183 176.094 0.022 0.000 1.082 29 V CA 0.737 62.714 62.300 -0.539 0.000 1.105 29 V CB -0.298 31.079 31.823 -0.744 0.000 0.713 29 V HN 0.034 nan 8.190 nan 0.000 0.473 30 L N 1.376 122.740 121.223 0.235 0.000 1.989 30 L HA -0.126 4.216 4.340 0.003 0.000 0.211 30 L C 2.201 179.197 176.870 0.210 0.000 1.071 30 L CA 2.715 57.773 54.840 0.364 0.000 0.749 30 L CB -1.150 41.127 42.059 0.363 0.000 0.890 30 L HN 0.340 nan 8.230 nan 0.000 0.431 31 D N -0.479 120.021 120.400 0.167 0.000 2.117 31 D HA -0.204 4.438 4.640 0.003 0.000 0.197 31 D C 1.859 178.236 176.300 0.127 0.000 0.987 31 D CA 1.452 55.536 54.000 0.140 0.000 0.829 31 D CB -0.318 40.559 40.800 0.127 0.000 0.961 31 D HN 0.508 nan 8.370 nan 0.000 0.460 32 D N 0.428 120.897 120.400 0.116 0.000 2.097 32 D HA -0.102 4.540 4.640 0.003 0.000 0.195 32 D C 2.320 178.692 176.300 0.120 0.000 0.989 32 D CA 0.625 54.702 54.000 0.128 0.000 0.827 32 D CB -0.288 40.621 40.800 0.182 0.000 0.966 32 D HN 0.157 nan 8.370 nan 0.000 0.456 33 L N 0.085 121.376 121.223 0.115 0.000 2.017 33 L HA -0.185 4.157 4.340 0.003 0.000 0.208 33 L C 2.752 179.745 176.870 0.205 0.000 1.073 33 L CA 1.044 55.951 54.840 0.111 0.000 0.745 33 L CB -0.496 41.634 42.059 0.118 0.000 0.894 33 L HN 0.104 nan 8.230 nan 0.000 0.432 34 Q N -0.517 119.432 119.800 0.249 0.000 2.084 34 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 34 Q C 2.223 178.335 176.000 0.186 0.000 0.978 34 Q CA 2.093 58.053 55.803 0.262 0.000 0.844 34 Q CB -0.621 28.223 28.738 0.176 0.000 0.898 34 Q HN 0.491 nan 8.270 nan 0.000 0.426 35 T N 0.747 115.384 114.554 0.138 0.000 2.857 35 T HA -0.035 4.316 4.350 0.003 0.000 0.266 35 T C 1.307 176.062 174.700 0.091 0.000 1.048 35 T CA 1.483 63.644 62.100 0.102 0.000 1.139 35 T CB -0.020 68.901 68.868 0.088 0.000 0.874 35 T HN 0.344 nan 8.240 nan 0.000 0.455 36 N N -0.224 118.535 118.700 0.099 0.000 2.638 36 N HA 0.237 4.979 4.740 0.003 0.000 0.220 36 N C 1.314 176.864 175.510 0.065 0.000 1.031 36 N CA -0.044 53.054 53.050 0.080 0.000 1.062 36 N CB -0.264 38.276 38.487 0.088 0.000 1.406 36 N HN 0.080 nan 8.380 nan 0.000 0.495 37 F N 0.849 120.719 119.950 -0.133 0.000 2.126 37 F HA -0.143 4.386 4.527 0.003 0.000 0.299 37 F C 0.909 176.528 175.800 -0.303 0.000 1.096 37 F CA 1.512 59.340 58.000 -0.287 0.000 1.255 37 F CB -0.101 38.599 39.000 -0.500 0.000 0.997 37 F HN 0.140 nan 8.300 nan 0.000 0.479 38 Y N 0.674 120.995 120.300 0.035 0.000 2.468 38 Y HA 0.219 4.771 4.550 0.003 0.000 0.268 38 Y C 0.641 176.512 175.900 -0.049 0.000 1.177 38 Y CA -0.406 57.656 58.100 -0.064 0.000 1.265 38 Y CB -1.187 37.287 38.460 0.023 0.000 1.103 38 Y HN 0.174 nan 8.280 nan 0.000 0.522 39 Q N 0.187 120.034 119.800 0.079 0.000 2.435 39 Q HA -0.226 4.115 4.340 0.003 0.000 0.312 39 Q C 0.908 176.945 176.000 0.061 0.000 1.333 39 Q CA 0.824 56.656 55.803 0.048 0.000 0.883 39 Q CB -1.820 26.924 28.738 0.010 0.000 1.170 39 Q HN 0.743 nan 8.270 nan 0.000 0.443 40 G N -0.681 108.169 108.800 0.084 0.000 2.356 40 G HA2 -0.197 3.765 3.960 0.003 0.000 0.233 40 G HA3 -0.197 3.765 3.960 0.003 0.000 0.233 40 G C 0.166 175.105 174.900 0.065 0.000 1.105 40 G CA -0.075 45.065 45.100 0.066 0.000 0.861 40 G HN 0.849 nan 8.290 nan 0.000 0.493 41 S N -1.662 114.099 115.700 0.102 0.000 3.614 41 S HA -0.200 4.272 4.470 0.003 0.000 0.360 41 S C 0.856 175.447 174.600 -0.016 0.000 1.023 41 S CA 1.980 60.210 58.200 0.050 0.000 1.114 41 S CB -0.736 62.478 63.200 0.023 0.000 0.907 41 S HN 1.058 nan 8.310 nan 0.000 0.470 42 K N -0.004 120.400 120.400 0.007 0.000 2.090 42 K HA 0.487 4.809 4.320 0.003 0.000 0.250 42 K C 0.353 176.895 176.600 -0.097 0.000 1.004 42 K CA -0.403 55.867 56.287 -0.029 0.000 0.919 42 K CB 1.064 33.565 32.500 0.002 0.000 1.045 42 K HN 0.343 nan 8.250 nan 0.000 0.471 43 c N 3.236 121.782 118.600 -0.090 0.000 2.717 43 c HA 0.333 4.905 4.570 0.003 0.000 0.306 43 c C -0.410 173.639 174.090 -0.068 0.000 1.225 43 c CA -0.167 56.095 56.329 -0.113 0.000 1.658 43 c CB -1.727 40.723 42.510 -0.100 0.000 1.714 43 c HN 0.741 nan 8.230 nan 0.000 0.463 44 E N 0.480 120.648 120.200 -0.054 0.000 2.524 44 E HA 0.259 4.611 4.350 0.003 0.000 0.219 44 E C 0.873 177.444 176.600 -0.047 0.000 0.776 44 E CA -0.450 55.924 56.400 -0.043 0.000 0.944 44 E CB 0.682 30.363 29.700 -0.033 0.000 1.719 44 E HN 0.217 nan 8.360 nan 0.000 0.384 45 S N 0.435 116.100 115.700 -0.057 0.000 2.389 45 S HA -0.123 4.349 4.470 0.003 0.000 0.231 45 S C -1.029 173.533 174.600 -0.064 0.000 1.052 45 S CA 2.161 60.320 58.200 -0.068 0.000 1.053 45 S CB -1.048 62.111 63.200 -0.069 0.000 0.886 45 S HN 0.215 nan 8.310 nan 0.000 0.456 46 P HA -0.059 nan 4.420 nan 0.000 0.216 46 P C 1.606 178.974 177.300 0.113 0.000 1.153 46 P CA 1.000 63.960 63.100 -0.234 0.000 0.858 46 P CB -0.153 31.119 31.700 -0.714 0.000 0.789 47 V N -0.060 119.969 119.914 0.192 0.000 2.343 47 V HA -0.237 3.885 4.120 0.003 0.000 0.247 47 V C 2.464 178.607 176.094 0.082 0.000 1.051 47 V CA 1.808 64.205 62.300 0.162 0.000 1.036 47 V CB -1.012 30.767 31.823 -0.074 0.000 0.654 47 V HN 0.088 nan 8.190 nan 0.000 0.451 48 R N -0.005 120.506 120.500 0.018 0.000 2.075 48 R HA -0.097 4.245 4.340 0.003 0.000 0.232 48 R C 2.428 178.732 176.300 0.006 0.000 1.126 48 R CA 0.972 57.065 56.100 -0.011 0.000 0.963 48 R CB -0.338 29.928 30.300 -0.057 0.000 0.858 48 R HN 0.397 nan 8.270 nan 0.000 0.435 49 K N 0.826 121.239 120.400 0.021 0.000 2.057 49 K HA -0.084 4.238 4.320 0.003 0.000 0.207 49 K C 2.050 178.699 176.600 0.082 0.000 1.049 49 K CA 0.801 57.109 56.287 0.034 0.000 0.931 49 K CB -0.328 32.200 32.500 0.048 0.000 0.714 49 K HN 0.155 nan 8.250 nan 0.000 0.440 50 I N 1.438 122.108 120.570 0.167 0.000 2.286 50 I HA -0.208 3.964 4.170 0.003 0.000 0.248 50 I C 2.173 178.353 176.117 0.105 0.000 1.115 50 I CA 0.954 62.360 61.300 0.176 0.000 1.392 50 I CB -0.494 37.689 38.000 0.304 0.000 1.065 50 I HN 0.105 nan 8.210 nan 0.000 0.418 51 L N -0.144 121.130 121.223 0.085 0.000 2.083 51 L HA -0.224 4.118 4.340 0.003 0.000 0.209 51 L C 2.713 179.624 176.870 0.068 0.000 1.083 51 L CA 1.172 56.055 54.840 0.072 0.000 0.752 51 L CB -0.508 41.583 42.059 0.054 0.000 0.899 51 L HN 0.192 nan 8.230 nan 0.000 0.433 52 R N 0.481 120.989 120.500 0.013 0.000 2.092 52 R HA -0.124 4.217 4.340 0.003 0.000 0.231 52 R C 2.294 178.486 176.300 -0.179 0.000 1.119 52 R CA 1.231 57.276 56.100 -0.092 0.000 0.970 52 R CB -0.142 30.072 30.300 -0.143 0.000 0.864 52 R HN 0.273 nan 8.270 nan 0.000 0.440 53 I N -0.048 120.486 120.570 -0.060 0.000 2.226 53 I HA -0.256 3.916 4.170 0.003 0.000 0.245 53 I C 2.337 178.503 176.117 0.082 0.000 1.100 53 I CA 0.932 62.235 61.300 0.004 0.000 1.374 53 I CB -0.177 37.844 38.000 0.035 0.000 1.057 53 I HN 0.109 nan 8.210 nan 0.000 0.413 54 V N 0.491 120.469 119.914 0.107 0.000 2.427 54 V HA -0.294 3.828 4.120 0.003 0.000 0.248 54 V C 2.232 178.454 176.094 0.214 0.000 1.051 54 V CA 1.763 64.145 62.300 0.137 0.000 1.048 54 V CB -0.366 31.521 31.823 0.107 0.000 0.666 54 V HN 0.411 nan 8.190 nan 0.000 0.456 55 F N 1.234 121.231 119.950 0.078 0.000 2.084 55 F HA -0.123 4.405 4.527 0.003 0.000 0.296 55 F C 2.341 178.306 175.800 0.275 0.000 1.111 55 F CA 2.172 60.255 58.000 0.138 0.000 1.224 55 F CB -1.012 38.065 39.000 0.129 0.000 0.991 55 F HN 0.387 nan 8.300 nan 0.000 0.471 56 H N -1.545 117.472 119.070 -0.088 0.000 2.457 56 H HA -0.139 4.419 4.556 0.003 0.000 0.294 56 H C 1.621 176.923 175.328 -0.042 0.000 1.064 56 H CA 0.901 56.844 56.048 -0.175 0.000 1.330 56 H CB 0.021 29.762 29.762 -0.035 0.000 1.395 56 H HN 0.322 nan 8.280 nan 0.000 0.541 57 D N 0.614 121.111 120.400 0.160 0.000 2.110 57 D HA -0.056 4.586 4.640 0.003 0.000 0.202 57 D C 2.341 178.732 176.300 0.151 0.000 0.975 57 D CA 1.177 55.266 54.000 0.150 0.000 0.839 57 D CB -0.140 40.747 40.800 0.144 0.000 0.996 57 D HN 0.262 nan 8.370 nan 0.000 0.464 58 A N 0.026 122.939 122.820 0.156 0.000 1.969 58 A HA -0.049 4.273 4.320 0.003 0.000 0.218 58 A C 2.181 179.873 177.584 0.180 0.000 1.169 58 A CA 0.821 52.959 52.037 0.169 0.000 0.635 58 A CB -0.667 18.447 19.000 0.190 0.000 0.810 58 A HN 0.352 nan 8.150 nan 0.000 0.445 59 I N 0.223 120.866 120.570 0.121 0.000 3.176 59 I HA 0.016 4.188 4.170 0.003 0.000 0.275 59 I C 1.515 177.700 176.117 0.113 0.000 1.298 59 I CA 0.303 61.672 61.300 0.115 0.000 1.445 59 I CB -0.359 37.544 38.000 -0.163 0.000 1.075 59 I HN 0.180 nan 8.210 nan 0.000 0.482 60 G N 0.773 109.641 108.800 0.113 0.000 2.985 60 G HA2 0.255 4.217 3.960 0.003 0.000 0.282 60 G HA3 0.255 4.217 3.960 0.003 0.000 0.282 60 G C -0.842 174.157 174.900 0.165 0.000 0.791 60 G CA -0.064 45.098 45.100 0.103 0.000 1.934 60 G HN 0.164 nan 8.290 nan 0.000 0.563 61 F N 1.719 121.639 119.950 -0.049 0.000 2.722 61 F HA 0.553 5.082 4.527 0.003 0.000 0.336 61 F C -0.849 174.907 175.800 -0.075 0.000 1.216 61 F CA -1.132 56.820 58.000 -0.081 0.000 1.065 61 F CB 1.964 40.956 39.000 -0.013 0.000 1.325 61 F HN 0.134 nan 8.300 nan 0.000 0.524 62 S N 7.879 123.202 115.700 -0.629 0.000 2.746 62 S HA 0.451 4.923 4.470 0.003 0.000 0.273 62 S C -2.354 171.921 174.600 -0.541 0.000 1.172 62 S CA -1.285 56.631 58.200 -0.472 0.000 1.116 62 S CB 1.417 64.461 63.200 -0.261 0.000 1.057 62 S HN 0.434 nan 8.310 nan 0.000 0.483 63 P HA -0.075 nan 4.420 nan 0.000 0.216 63 P C 1.440 178.610 177.300 -0.216 0.000 1.150 63 P CA 1.427 64.311 63.100 -0.360 0.000 0.843 63 P CB 0.164 31.719 31.700 -0.242 0.000 0.787 64 A N -0.931 121.786 122.820 -0.173 0.000 1.877 64 A HA -0.177 4.145 4.320 0.003 0.000 0.216 64 A C 2.045 179.559 177.584 -0.117 0.000 1.186 64 A CA 1.471 53.439 52.037 -0.114 0.000 0.620 64 A CB -1.604 17.343 19.000 -0.087 0.000 0.822 64 A HN 0.068 nan 8.150 nan 0.000 0.443 65 L N -0.177 120.957 121.223 -0.147 0.000 2.046 65 L HA -0.134 4.207 4.340 0.003 0.000 0.208 65 L C 2.748 179.546 176.870 -0.120 0.000 1.077 65 L CA 2.418 57.181 54.840 -0.129 0.000 0.747 65 L CB -1.278 40.684 42.059 -0.162 0.000 0.896 65 L HN 0.388 nan 8.230 nan 0.000 0.432 66 T N -0.602 113.853 114.554 -0.165 0.000 2.674 66 T HA -0.213 4.139 4.350 0.003 0.000 0.265 66 T C 1.948 176.601 174.700 -0.078 0.000 1.039 66 T CA 1.423 63.449 62.100 -0.124 0.000 1.150 66 T CB -0.443 68.321 68.868 -0.174 0.000 0.864 66 T HN 0.432 nan 8.240 nan 0.000 0.427 67 A N 1.455 124.224 122.820 -0.085 0.000 1.940 67 A HA 0.112 4.433 4.320 0.003 0.000 0.219 67 A C 2.310 179.868 177.584 -0.043 0.000 1.176 67 A CA 1.721 53.724 52.037 -0.058 0.000 0.631 67 A CB -0.862 18.102 19.000 -0.059 0.000 0.814 67 A HN 0.523 nan 8.150 nan 0.000 0.446 68 A N -1.535 121.257 122.820 -0.047 0.000 2.291 68 A HA 0.424 4.746 4.320 0.003 0.000 0.220 68 A C 1.700 179.270 177.584 -0.023 0.000 1.262 68 A CA 1.061 53.078 52.037 -0.033 0.000 0.867 68 A CB -1.346 17.633 19.000 -0.036 0.000 0.888 68 A HN 1.929 nan 8.150 nan 0.000 0.487 69 G N -1.342 107.446 108.800 -0.020 0.000 2.162 69 G HA2 -0.274 3.688 3.960 0.003 0.000 0.260 69 G HA3 -0.274 3.688 3.960 0.003 0.000 0.260 69 G C 0.169 175.074 174.900 0.009 0.000 0.976 69 G CA 0.614 45.711 45.100 -0.004 0.000 0.655 69 G HN 0.654 nan 8.290 nan 0.000 0.533 70 Q N -1.202 118.599 119.800 0.002 0.000 2.180 70 Q HA 0.637 4.979 4.340 0.003 0.000 0.241 70 Q C -0.317 175.723 176.000 0.068 0.000 0.970 70 Q CA -1.085 54.737 55.803 0.031 0.000 0.919 70 Q CB 1.220 29.960 28.738 0.004 0.000 1.222 70 Q HN 0.274 nan 8.270 nan 0.000 0.482 71 F N 0.508 120.434 119.950 -0.040 0.000 2.472 71 F HA 0.308 4.837 4.527 0.003 0.000 0.364 71 F C 0.852 176.620 175.800 -0.054 0.000 1.090 71 F CA -0.345 57.631 58.000 -0.039 0.000 1.188 71 F CB 0.702 39.687 39.000 -0.025 0.000 1.105 71 F HN 0.608 nan 8.300 nan 0.000 0.536 72 G N 3.262 111.701 108.800 -0.602 0.000 3.042 72 G HA2 0.425 4.387 3.960 0.003 0.000 0.212 72 G HA3 0.425 4.387 3.960 0.003 0.000 0.212 72 G C 0.481 174.922 174.900 -0.765 0.000 1.166 72 G CA 0.217 44.972 45.100 -0.576 0.000 0.767 72 G HN 1.405 nan 8.290 nan 0.000 0.546 73 G N -1.909 106.018 108.800 -1.455 0.000 2.650 73 G HA2 0.330 4.292 3.960 0.003 0.000 0.686 73 G HA3 0.330 4.292 3.960 0.003 0.000 0.686 73 G C 0.556 175.265 174.900 -0.319 0.000 1.205 73 G CA -0.242 44.376 45.100 -0.803 0.000 0.781 73 G HN 0.892 nan 8.290 nan 0.000 0.648 74 G N -0.062 108.791 108.800 0.089 0.000 3.189 74 G HA2 0.632 4.594 3.960 0.003 0.000 0.225 74 G HA3 0.632 4.594 3.960 0.003 0.000 0.225 74 G C 1.609 176.613 174.900 0.173 0.000 1.159 74 G CA 1.623 46.838 45.100 0.192 0.000 0.763 74 G HN 2.614 nan 8.290 nan 0.000 0.549 75 G N 0.230 109.176 108.800 0.243 0.000 2.527 75 G HA2 0.089 4.051 3.960 0.003 0.000 0.268 75 G HA3 0.089 4.051 3.960 0.003 0.000 0.268 75 G C 0.889 175.917 174.900 0.213 0.000 1.175 75 G CA 0.222 45.388 45.100 0.111 0.000 0.962 75 G HN 1.343 nan 8.290 nan 0.000 0.560 76 A N 1.119 124.100 122.820 0.268 0.000 3.029 76 A HA 0.484 4.806 4.320 0.003 0.000 0.251 76 A C 1.225 179.032 177.584 0.373 0.000 1.749 76 A CA 1.387 53.588 52.037 0.273 0.000 1.386 76 A CB -0.726 18.370 19.000 0.160 0.000 1.043 76 A HN 1.069 nan 8.150 nan 0.000 0.638 77 D N -1.061 119.580 120.400 0.403 0.000 2.369 77 D HA 0.218 4.860 4.640 0.003 0.000 0.211 77 D C 1.073 177.562 176.300 0.315 0.000 1.077 77 D CA 0.486 54.746 54.000 0.434 0.000 0.842 77 D CB -0.375 40.689 40.800 0.440 0.000 0.947 77 D HN 0.728 nan 8.370 nan 0.000 0.509 78 G N 0.793 109.747 108.800 0.258 0.000 2.153 78 G HA2 -0.368 3.594 3.960 0.003 0.000 0.252 78 G HA3 -0.368 3.594 3.960 0.003 0.000 0.252 78 G C 1.157 176.191 174.900 0.224 0.000 0.994 78 G CA 0.952 46.198 45.100 0.244 0.000 0.698 78 G HN 0.653 nan 8.290 nan 0.000 0.521 79 S N -0.614 115.237 115.700 0.252 0.000 2.423 79 S HA 0.075 4.546 4.470 0.003 0.000 0.231 79 S C 2.192 176.899 174.600 0.179 0.000 1.014 79 S CA 1.130 59.513 58.200 0.304 0.000 0.965 79 S CB -0.095 63.340 63.200 0.393 0.000 0.785 79 S HN 0.852 nan 8.310 nan 0.000 0.495 80 I N 0.644 121.278 120.570 0.107 0.000 2.567 80 I HA -0.078 4.093 4.170 0.003 0.000 0.257 80 I C 1.765 177.843 176.117 -0.065 0.000 1.184 80 I CA 1.175 62.491 61.300 0.026 0.000 1.451 80 I CB -0.033 37.997 38.000 0.049 0.000 1.089 80 I HN 0.351 nan 8.210 nan 0.000 0.441 81 I N -0.046 120.438 120.570 -0.144 0.000 2.512 81 I HA -0.035 4.137 4.170 0.003 0.000 0.247 81 I C 2.633 178.541 176.117 -0.349 0.000 1.094 81 I CA 0.871 61.951 61.300 -0.367 0.000 1.427 81 I CB -0.588 36.947 38.000 -0.776 0.000 1.149 81 I HN 0.097 nan 8.210 nan 0.000 0.438 82 A N 0.102 122.789 122.820 -0.221 0.000 1.972 82 A HA -0.173 4.149 4.320 0.003 0.000 0.219 82 A C 1.452 178.694 177.584 -0.569 0.000 1.169 82 A CA 1.499 53.398 52.037 -0.230 0.000 0.635 82 A CB -0.579 18.307 19.000 -0.191 0.000 0.810 82 A HN 0.485 nan 8.150 nan 0.000 0.446 83 H N -0.559 118.528 119.070 0.030 0.000 2.505 83 H HA 0.196 4.754 4.556 0.003 0.000 0.260 83 H C 1.520 176.813 175.328 -0.060 0.000 1.168 83 H CA 0.494 56.544 56.048 0.003 0.000 0.945 83 H CB 0.003 29.782 29.762 0.028 0.000 1.800 83 H HN 0.629 nan 8.280 nan 0.000 0.586 84 S N 0.501 116.171 115.700 -0.050 0.000 2.400 84 S HA -0.255 4.217 4.470 0.003 0.000 0.232 84 S C 1.830 176.385 174.600 -0.075 0.000 1.025 84 S CA 1.446 59.598 58.200 -0.081 0.000 0.993 84 S CB -0.409 62.731 63.200 -0.100 0.000 0.808 84 S HN 0.702 nan 8.310 nan 0.000 0.478 85 N N 2.399 121.078 118.700 -0.035 0.000 2.149 85 N HA -0.155 4.587 4.740 0.003 0.000 0.188 85 N C 1.836 177.321 175.510 -0.041 0.000 1.019 85 N CA 1.515 54.551 53.050 -0.024 0.000 0.857 85 N CB -0.655 37.837 38.487 0.010 0.000 0.997 85 N HN 0.720 nan 8.380 nan 0.000 0.426 86 I N -1.608 118.934 120.570 -0.046 0.000 2.729 86 I HA 0.153 4.325 4.170 0.003 0.000 0.256 86 I C 1.797 177.691 176.117 -0.372 0.000 1.115 86 I CA 0.670 61.915 61.300 -0.093 0.000 1.446 86 I CB -0.147 37.855 38.000 0.003 0.000 1.176 86 I HN -0.009 nan 8.210 nan 0.000 0.446 87 E N 1.349 121.248 120.200 -0.502 0.000 2.150 87 E HA -0.058 4.294 4.350 0.003 0.000 0.193 87 E C 2.096 178.227 176.600 -0.782 0.000 0.985 87 E CA 1.178 56.931 56.400 -1.077 0.000 0.814 87 E CB -0.201 29.179 29.700 -0.533 0.000 0.752 87 E HN 0.539 nan 8.360 nan 0.000 0.466 88 L N 0.305 121.321 121.223 -0.344 0.000 2.622 88 L HA -0.002 4.340 4.340 0.003 0.000 0.233 88 L C 2.052 178.852 176.870 -0.116 0.000 1.156 88 L CA 0.061 54.799 54.840 -0.170 0.000 0.866 88 L CB -0.199 41.806 42.059 -0.089 0.000 0.980 88 L HN 0.104 nan 8.230 nan 0.000 0.448 89 A N -0.655 122.073 122.820 -0.154 0.000 2.218 89 A HA 0.099 4.421 4.320 0.003 0.000 0.209 89 A C 0.586 178.250 177.584 0.133 0.000 1.168 89 A CA -0.135 51.899 52.037 -0.005 0.000 0.804 89 A CB -0.115 18.898 19.000 0.023 0.000 0.834 89 A HN 0.122 nan 8.150 nan 0.000 0.482 90 F N 0.594 120.550 119.950 0.010 0.000 2.471 90 F HA 0.246 4.774 4.527 0.003 0.000 0.353 90 F C -0.940 174.856 175.800 -0.007 0.000 1.113 90 F CA -2.362 55.634 58.000 -0.006 0.000 1.262 90 F CB 0.063 39.050 39.000 -0.021 0.000 1.146 90 F HN 0.069 nan 8.300 nan 0.000 0.578 91 P HA -0.131 nan 4.420 nan 0.000 0.220 91 P C 1.054 178.408 177.300 0.091 0.000 1.148 91 P CA 1.566 64.712 63.100 0.078 0.000 0.803 91 P CB 0.018 31.724 31.700 0.010 0.000 0.782 92 A N -0.086 122.796 122.820 0.103 0.000 2.121 92 A HA -0.084 4.238 4.320 0.003 0.000 0.218 92 A C 1.750 179.450 177.584 0.194 0.000 1.154 92 A CA 1.034 53.127 52.037 0.093 0.000 0.679 92 A CB -0.895 18.047 19.000 -0.095 0.000 0.795 92 A HN 0.124 nan 8.150 nan 0.000 0.458 93 N N 0.319 119.133 118.700 0.189 0.000 2.279 93 N HA 0.143 4.884 4.740 0.003 0.000 0.226 93 N C 0.568 176.155 175.510 0.128 0.000 1.126 93 N CA 0.469 53.643 53.050 0.206 0.000 0.846 93 N CB 0.435 39.001 38.487 0.131 0.000 1.050 93 N HN 0.381 nan 8.380 nan 0.000 0.502 94 G N -1.178 107.689 108.800 0.112 0.000 2.569 94 G HA2 0.399 4.361 3.960 0.003 0.000 0.249 94 G HA3 0.399 4.361 3.960 0.003 0.000 0.249 94 G C 0.987 175.930 174.900 0.071 0.000 1.216 94 G CA 0.232 45.377 45.100 0.075 0.000 0.845 94 G HN 0.218 nan 8.290 nan 0.000 0.568 95 G N -0.273 108.561 108.800 0.057 0.000 2.143 95 G HA2 -0.256 3.706 3.960 0.003 0.000 0.248 95 G HA3 -0.256 3.706 3.960 0.003 0.000 0.248 95 G C 0.898 175.824 174.900 0.044 0.000 0.991 95 G CA 0.652 45.785 45.100 0.054 0.000 0.689 95 G HN 0.680 nan 8.290 nan 0.000 0.522 96 L N -0.281 120.967 121.223 0.042 0.000 2.609 96 L HA 0.099 4.441 4.340 0.003 0.000 0.230 96 L C 2.780 179.666 176.870 0.026 0.000 1.087 96 L CA 0.964 55.826 54.840 0.036 0.000 0.874 96 L CB -0.432 41.653 42.059 0.043 0.000 1.114 96 L HN 0.234 nan 8.230 nan 0.000 0.488 97 T N -0.041 114.524 114.554 0.018 0.000 2.620 97 T HA -0.253 4.098 4.350 0.003 0.000 0.267 97 T C 1.301 176.008 174.700 0.012 0.000 1.044 97 T CA 2.070 64.174 62.100 0.006 0.000 1.161 97 T CB -0.289 68.582 68.868 0.005 0.000 0.862 97 T HN 0.280 nan 8.240 nan 0.000 0.438 98 D N 0.733 121.148 120.400 0.025 0.000 2.144 98 D HA -0.058 4.583 4.640 0.003 0.000 0.199 98 D C 2.388 178.723 176.300 0.058 0.000 0.984 98 D CA 1.314 55.334 54.000 0.033 0.000 0.834 98 D CB -0.676 40.144 40.800 0.033 0.000 0.955 98 D HN 0.403 nan 8.370 nan 0.000 0.465 99 T N 1.240 115.840 114.554 0.077 0.000 2.812 99 T HA -0.050 4.302 4.350 0.003 0.000 0.264 99 T C 2.021 176.775 174.700 0.090 0.000 1.042 99 T CA 0.248 62.441 62.100 0.155 0.000 1.140 99 T CB 0.067 69.031 68.868 0.160 0.000 0.870 99 T HN 0.073 nan 8.240 nan 0.000 0.445 100 I N 1.698 122.279 120.570 0.017 0.000 2.208 100 I HA -0.114 4.058 4.170 0.003 0.000 0.245 100 I C 2.538 178.603 176.117 -0.085 0.000 1.097 100 I CA 1.402 62.667 61.300 -0.058 0.000 1.363 100 I CB -0.991 36.968 38.000 -0.070 0.000 1.051 100 I HN 0.233 nan 8.210 nan 0.000 0.413 101 E N 0.839 121.014 120.200 -0.042 0.000 2.110 101 E HA -0.146 4.206 4.350 0.003 0.000 0.193 101 E C 2.317 178.905 176.600 -0.020 0.000 0.988 101 E CA 1.387 57.763 56.400 -0.038 0.000 0.804 101 E CB -0.243 29.450 29.700 -0.013 0.000 0.745 101 E HN 0.470 nan 8.360 nan 0.000 0.458 102 A N 1.014 123.848 122.820 0.024 0.000 1.902 102 A HA -0.121 4.201 4.320 0.003 0.000 0.217 102 A C 2.390 179.949 177.584 -0.043 0.000 1.181 102 A CA 1.048 53.118 52.037 0.056 0.000 0.623 102 A CB -0.652 18.478 19.000 0.216 0.000 0.818 102 A HN 0.182 nan 8.150 nan 0.000 0.443 103 L N -1.244 119.903 121.223 -0.127 0.000 2.093 103 L HA -0.129 4.213 4.340 0.003 0.000 0.208 103 L C 2.768 179.566 176.870 -0.121 0.000 1.085 103 L CA 1.400 56.112 54.840 -0.214 0.000 0.755 103 L CB -0.450 41.462 42.059 -0.244 0.000 0.904 103 L HN 0.439 nan 8.230 nan 0.000 0.435 104 R N 0.428 120.835 120.500 -0.156 0.000 2.096 104 R HA -0.229 4.112 4.340 0.003 0.000 0.240 104 R C 2.305 178.643 176.300 0.064 0.000 1.139 104 R CA 1.748 57.763 56.100 -0.140 0.000 0.952 104 R CB -0.280 29.917 30.300 -0.172 0.000 0.854 104 R HN 0.359 nan 8.270 nan 0.000 0.436 105 A N 0.156 122.991 122.820 0.026 0.000 1.902 105 A HA -0.110 4.212 4.320 0.003 0.000 0.217 105 A C 2.294 179.917 177.584 0.065 0.000 1.181 105 A CA 1.628 53.691 52.037 0.043 0.000 0.623 105 A CB -0.546 18.468 19.000 0.024 0.000 0.818 105 A HN 0.244 nan 8.150 nan 0.000 0.443 106 V N -0.056 119.899 119.914 0.069 0.000 2.343 106 V HA -0.189 3.933 4.120 0.003 0.000 0.247 106 V C 2.802 179.020 176.094 0.207 0.000 1.051 106 V CA 1.948 64.335 62.300 0.145 0.000 1.036 106 V CB -1.467 30.390 31.823 0.057 0.000 0.654 106 V HN 0.619 nan 8.190 nan 0.000 0.451 107 G N -0.148 108.766 108.800 0.189 0.000 2.433 107 G HA2 -0.230 3.731 3.960 0.003 0.000 0.216 107 G HA3 -0.230 3.731 3.960 0.003 0.000 0.216 107 G C 1.601 176.572 174.900 0.118 0.000 1.186 107 G CA 1.106 46.344 45.100 0.230 0.000 0.779 107 G HN 0.467 nan 8.290 nan 0.000 0.543 108 I N 1.010 121.667 120.570 0.145 0.000 2.179 108 I HA -0.181 3.991 4.170 0.003 0.000 0.242 108 I C 2.481 178.578 176.117 -0.034 0.000 1.088 108 I CA 0.969 62.291 61.300 0.037 0.000 1.357 108 I CB -0.205 37.839 38.000 0.073 0.000 1.051 108 I HN 0.074 nan 8.210 nan 0.000 0.409 109 N N 0.104 118.775 118.700 -0.049 0.000 2.223 109 N HA -0.178 4.563 4.740 0.003 0.000 0.185 109 N C 1.586 176.886 175.510 -0.350 0.000 1.016 109 N CA 1.421 54.353 53.050 -0.198 0.000 0.863 109 N CB -0.410 37.925 38.487 -0.252 0.000 0.983 109 N HN 0.498 nan 8.380 nan 0.000 0.429 110 H N -1.473 117.533 119.070 -0.107 0.000 2.575 110 H HA 0.336 4.893 4.556 0.003 0.000 0.267 110 H C 0.865 176.066 175.328 -0.210 0.000 0.966 110 H CA 0.398 56.343 56.048 -0.172 0.000 1.165 110 H CB 0.318 29.935 29.762 -0.240 0.000 1.433 110 H HN 0.196 nan 8.280 nan 0.000 0.544 111 G N 1.298 110.047 108.800 -0.085 0.000 2.272 111 G HA2 -0.240 3.722 3.960 0.003 0.000 0.280 111 G HA3 -0.240 3.722 3.960 0.003 0.000 0.280 111 G C 0.113 174.913 174.900 -0.167 0.000 1.067 111 G CA 0.408 45.432 45.100 -0.126 0.000 0.902 111 G HN 0.463 nan 8.290 nan 0.000 0.500 112 V N -2.201 117.607 119.914 -0.177 0.000 2.769 112 V HA 0.943 5.065 4.120 0.003 0.000 0.312 112 V C 0.746 176.791 176.094 -0.082 0.000 1.058 112 V CA -0.341 61.848 62.300 -0.184 0.000 0.952 112 V CB 1.687 33.259 31.823 -0.418 0.000 1.019 112 V HN 1.413 nan 8.190 nan 0.000 0.445 113 S N 1.979 117.682 115.700 0.005 0.000 2.579 113 S HA 0.328 4.800 4.470 0.003 0.000 0.275 113 S C 0.580 175.245 174.600 0.108 0.000 1.345 113 S CA -0.217 57.959 58.200 -0.040 0.000 1.031 113 S CB 0.289 63.504 63.200 0.025 0.000 0.892 113 S HN 0.595 nan 8.310 nan 0.000 0.529 114 F N 2.012 122.006 119.950 0.075 0.000 2.171 114 F HA 0.114 4.643 4.527 0.003 0.000 0.300 114 F C 2.621 178.473 175.800 0.087 0.000 1.090 114 F CA 0.933 58.975 58.000 0.070 0.000 1.293 114 F CB -1.499 37.526 39.000 0.042 0.000 1.013 114 F HN 0.808 nan 8.300 nan 0.000 0.486 115 G N -0.508 108.449 108.800 0.262 0.000 2.402 115 G HA2 -0.211 3.751 3.960 0.003 0.000 0.216 115 G HA3 -0.211 3.751 3.960 0.003 0.000 0.216 115 G C 1.435 176.399 174.900 0.106 0.000 1.162 115 G CA 0.964 46.155 45.100 0.152 0.000 0.777 115 G HN 0.218 nan 8.290 nan 0.000 0.539 116 D N 0.064 120.546 120.400 0.136 0.000 2.097 116 D HA -0.068 4.574 4.640 0.003 0.000 0.197 116 D C 2.408 178.889 176.300 0.301 0.000 0.984 116 D CA 0.440 54.552 54.000 0.187 0.000 0.826 116 D CB -0.374 40.617 40.800 0.319 0.000 0.973 116 D HN 0.210 nan 8.370 nan 0.000 0.460 117 L N 0.889 122.356 121.223 0.407 0.000 2.042 117 L HA -0.124 4.218 4.340 0.003 0.000 0.210 117 L C 2.102 179.103 176.870 0.217 0.000 1.076 117 L CA 1.349 56.422 54.840 0.389 0.000 0.749 117 L CB -0.379 41.879 42.059 0.332 0.000 0.893 117 L HN 0.008 nan 8.230 nan 0.000 0.432 118 I N -1.033 119.632 120.570 0.158 0.000 2.315 118 I HA -0.257 3.914 4.170 0.003 0.000 0.248 118 I C 2.404 178.569 176.117 0.082 0.000 1.117 118 I CA 0.765 62.119 61.300 0.090 0.000 1.404 118 I CB -0.385 37.668 38.000 0.088 0.000 1.071 118 I HN 0.366 nan 8.210 nan 0.000 0.419 119 Q N -0.033 119.831 119.800 0.108 0.000 2.079 119 Q HA -0.194 4.148 4.340 0.003 0.000 0.200 119 Q C 2.152 178.174 176.000 0.038 0.000 0.974 119 Q CA 1.664 57.528 55.803 0.101 0.000 0.840 119 Q CB -0.525 28.300 28.738 0.146 0.000 0.898 119 Q HN 0.453 nan 8.270 nan 0.000 0.430 120 F N 1.240 121.046 119.950 -0.240 0.000 2.113 120 F HA -0.098 4.430 4.527 0.003 0.000 0.297 120 F C 2.190 177.798 175.800 -0.321 0.000 1.103 120 F CA 1.345 58.920 58.000 -0.709 0.000 1.248 120 F CB -0.353 38.015 39.000 -1.054 0.000 0.999 120 F HN 0.041 nan 8.300 nan 0.000 0.475 121 A N -0.775 121.994 122.820 -0.084 0.000 1.972 121 A HA -0.147 4.174 4.320 0.003 0.000 0.219 121 A C 2.157 179.734 177.584 -0.011 0.000 1.169 121 A CA 2.146 54.155 52.037 -0.046 0.000 0.635 121 A CB -1.355 17.617 19.000 -0.048 0.000 0.810 121 A HN 0.444 nan 8.150 nan 0.000 0.446 122 T N 0.191 114.720 114.554 -0.042 0.000 2.737 122 T HA 0.008 4.360 4.350 0.003 0.000 0.265 122 T C 2.275 176.894 174.700 -0.135 0.000 1.038 122 T CA 1.545 63.625 62.100 -0.032 0.000 1.144 122 T CB -0.437 68.426 68.868 -0.008 0.000 0.866 122 T HN 0.589 nan 8.240 nan 0.000 0.434 123 A N 0.953 123.635 122.820 -0.230 0.000 1.902 123 A HA -0.045 4.277 4.320 0.003 0.000 0.217 123 A C 2.576 179.951 177.584 -0.349 0.000 1.181 123 A CA 1.365 53.235 52.037 -0.278 0.000 0.623 123 A CB -0.986 17.828 19.000 -0.310 0.000 0.818 123 A HN 0.353 nan 8.150 nan 0.000 0.443 124 V N -0.134 119.489 119.914 -0.485 0.000 2.307 124 V HA -0.147 3.974 4.120 0.003 0.000 0.245 124 V C 2.836 178.727 176.094 -0.339 0.000 1.045 124 V CA 1.890 63.943 62.300 -0.411 0.000 1.024 124 V CB -1.495 30.059 31.823 -0.449 0.000 0.651 124 V HN 0.598 nan 8.190 nan 0.000 0.449 125 G N -0.671 107.927 108.800 -0.337 0.000 2.440 125 G HA2 -0.269 3.693 3.960 0.003 0.000 0.218 125 G HA3 -0.269 3.693 3.960 0.003 0.000 0.218 125 G C 1.619 176.273 174.900 -0.410 0.000 1.154 125 G CA 1.052 45.760 45.100 -0.653 0.000 0.767 125 G HN 0.401 nan 8.290 nan 0.000 0.552 126 M N 1.599 121.037 119.600 -0.270 0.000 2.213 126 M HA -0.092 4.389 4.480 0.003 0.000 0.263 126 M C 2.937 179.096 176.300 -0.234 0.000 1.062 126 M CA 1.552 56.705 55.300 -0.246 0.000 1.105 126 M CB -0.301 32.154 32.600 -0.243 0.000 1.385 126 M HN 0.445 nan 8.290 nan 0.000 0.417 127 S N 0.244 115.806 115.700 -0.229 0.000 2.469 127 S HA -0.138 4.334 4.470 0.003 0.000 0.238 127 S C 1.125 175.629 174.600 -0.161 0.000 0.998 127 S CA 1.472 59.566 58.200 -0.177 0.000 0.957 127 S CB -0.883 62.217 63.200 -0.168 0.000 0.764 127 S HN 0.591 nan 8.310 nan 0.000 0.514 128 N N -0.206 118.365 118.700 -0.215 0.000 2.463 128 N HA 0.157 4.899 4.740 0.003 0.000 0.181 128 N C -0.600 174.829 175.510 -0.136 0.000 1.078 128 N CA 0.228 53.167 53.050 -0.185 0.000 0.902 128 N CB 0.113 38.434 38.487 -0.278 0.000 0.970 128 N HN 0.354 nan 8.380 nan 0.000 0.451 129 c N 2.322 120.844 118.600 -0.131 0.000 2.264 129 c HA 0.380 4.952 4.570 0.003 0.000 0.324 129 c C -2.241 171.827 174.090 -0.036 0.000 1.267 129 c CA -2.020 54.263 56.329 -0.078 0.000 1.618 129 c CB 0.790 43.254 42.510 -0.078 0.000 2.278 129 c HN 0.160 nan 8.230 nan 0.000 0.499 130 P HA 0.206 nan 4.420 nan 0.000 0.264 130 P C 0.999 178.332 177.300 0.056 0.000 1.183 130 P CA 1.807 64.913 63.100 0.010 0.000 0.763 130 P CB 0.302 32.006 31.700 0.007 0.000 0.807 131 G N 1.524 110.362 108.800 0.063 0.000 2.217 131 G HA2 -0.239 3.723 3.960 0.003 0.000 0.246 131 G HA3 -0.239 3.723 3.960 0.003 0.000 0.246 131 G C 0.363 175.387 174.900 0.207 0.000 0.990 131 G CA -0.005 45.168 45.100 0.123 0.000 0.627 131 G HN 0.586 nan 8.290 nan 0.000 0.522 132 S N 3.215 118.965 115.700 0.082 0.000 2.562 132 S HA 0.484 4.956 4.470 0.003 0.000 0.281 132 S C -1.184 173.372 174.600 -0.073 0.000 1.333 132 S CA -0.135 57.990 58.200 -0.125 0.000 1.052 132 S CB 1.423 64.454 63.200 -0.282 0.000 0.884 132 S HN 0.540 nan 8.310 nan 0.000 0.506 133 P HA 0.220 nan 4.420 nan 0.000 0.274 133 P C -0.892 176.368 177.300 -0.066 0.000 1.256 133 P CA -0.585 62.502 63.100 -0.021 0.000 0.795 133 P CB 0.599 32.328 31.700 0.048 0.000 1.038 134 R N 0.886 121.361 120.500 -0.040 0.000 2.210 134 R HA 0.323 4.664 4.340 0.003 0.000 0.338 134 R C -0.159 176.110 176.300 -0.052 0.000 1.062 134 R CA -0.828 55.240 56.100 -0.054 0.000 0.902 134 R CB -0.018 30.263 30.300 -0.031 0.000 1.050 134 R HN 0.357 nan 8.270 nan 0.000 0.461 135 L N 2.277 123.455 121.223 -0.075 0.000 2.436 135 L HA 0.102 4.444 4.340 0.003 0.000 0.265 135 L C 0.852 177.699 176.870 -0.038 0.000 1.168 135 L CA 0.205 55.004 54.840 -0.068 0.000 0.815 135 L CB 0.732 42.734 42.059 -0.094 0.000 1.109 135 L HN 0.526 nan 8.230 nan 0.000 0.462 136 E N 1.687 121.867 120.200 -0.033 0.000 2.398 136 E HA 0.061 4.413 4.350 0.003 0.000 0.263 136 E C -1.530 175.090 176.600 0.033 0.000 1.046 136 E CA -0.132 56.258 56.400 -0.016 0.000 0.908 136 E CB 0.509 30.183 29.700 -0.044 0.000 0.963 136 E HN 0.355 nan 8.360 nan 0.000 0.431 137 F N 5.739 125.610 119.950 -0.131 0.000 2.536 137 F HA 0.370 4.899 4.527 0.003 0.000 0.322 137 F C -1.988 173.699 175.800 -0.188 0.000 1.144 137 F CA -1.049 56.849 58.000 -0.170 0.000 0.924 137 F CB 0.765 39.662 39.000 -0.172 0.000 1.181 137 F HN 0.306 nan 8.300 nan 0.000 0.438 138 L N 4.397 125.058 121.223 -0.938 0.000 2.334 138 L HA 0.674 5.016 4.340 0.003 0.000 0.273 138 L C 0.060 176.248 176.870 -1.138 0.000 1.013 138 L CA -0.534 53.805 54.840 -0.835 0.000 0.816 138 L CB 1.861 43.664 42.059 -0.427 0.000 1.278 138 L HN 0.702 nan 8.230 nan 0.000 0.431 139 T N 0.039 114.126 114.554 -0.778 0.000 2.907 139 T HA 0.679 5.030 4.350 0.003 0.000 0.292 139 T C 0.354 174.921 174.700 -0.221 0.000 1.043 139 T CA 0.297 62.099 62.100 -0.496 0.000 1.003 139 T CB 1.507 70.211 68.868 -0.273 0.000 1.084 139 T HN 0.885 nan 8.240 nan 0.000 0.483 140 G N 2.446 111.181 108.800 -0.108 0.000 2.273 140 G HA2 -0.117 3.845 3.960 0.003 0.000 0.162 140 G HA3 -0.117 3.845 3.960 0.003 0.000 0.162 140 G C 0.029 174.876 174.900 -0.090 0.000 1.006 140 G CA -0.560 44.501 45.100 -0.065 0.000 0.704 140 G HN 0.826 nan 8.290 nan 0.000 0.487 141 R N 1.435 121.805 120.500 -0.217 0.000 2.522 141 R HA 0.410 4.752 4.340 0.003 0.000 0.284 141 R C 0.975 177.268 176.300 -0.012 0.000 1.032 141 R CA 0.674 56.576 56.100 -0.329 0.000 1.049 141 R CB 0.770 30.625 30.300 -0.741 0.000 0.956 141 R HN 0.246 nan 8.270 nan 0.000 0.422 142 S N 1.363 117.173 115.700 0.183 0.000 2.558 142 S HA -0.082 4.390 4.470 0.003 0.000 0.288 142 S C 1.115 175.801 174.600 0.142 0.000 1.318 142 S CA -0.346 57.950 58.200 0.161 0.000 1.056 142 S CB 0.496 63.815 63.200 0.198 0.000 0.853 142 S HN 0.651 nan 8.310 nan 0.000 0.505 143 N N 2.269 121.006 118.700 0.062 0.000 2.494 143 N HA -0.009 4.732 4.740 0.003 0.000 0.182 143 N C 0.053 175.600 175.510 0.063 0.000 1.076 143 N CA 0.518 53.575 53.050 0.012 0.000 0.908 143 N CB -0.053 38.368 38.487 -0.110 0.000 0.967 143 N HN 0.594 nan 8.380 nan 0.000 0.449 144 S N -0.423 115.335 115.700 0.098 0.000 2.545 144 S HA 0.565 5.037 4.470 0.003 0.000 0.275 144 S C -0.001 174.711 174.600 0.187 0.000 1.299 144 S CA -0.661 57.610 58.200 0.118 0.000 1.048 144 S CB 1.293 64.546 63.200 0.088 0.000 0.938 144 S HN 0.259 nan 8.310 nan 0.000 0.496 145 S N 2.037 117.881 115.700 0.241 0.000 2.638 145 S HA 0.620 5.092 4.470 0.003 0.000 0.274 145 S C -1.298 173.483 174.600 0.302 0.000 1.157 145 S CA -1.059 57.321 58.200 0.299 0.000 0.826 145 S CB 1.188 64.609 63.200 0.369 0.000 1.139 145 S HN 0.781 nan 8.310 nan 0.000 0.474 146 Q N 0.246 120.138 119.800 0.153 0.000 2.297 146 Q HA 0.598 4.940 4.340 0.003 0.000 0.269 146 Q C -2.808 173.109 176.000 -0.137 0.000 1.051 146 Q CA -2.440 53.254 55.803 -0.182 0.000 0.869 146 Q CB 1.644 30.051 28.738 -0.552 0.000 1.346 146 Q HN 0.420 nan 8.270 nan 0.000 0.457 147 P HA -0.023 nan 4.420 nan 0.000 0.271 147 P C -0.873 176.578 177.300 0.251 0.000 1.216 147 P CA -0.066 62.971 63.100 -0.105 0.000 0.776 147 P CB 0.869 32.470 31.700 -0.164 0.000 0.881 148 S N 3.597 119.471 115.700 0.290 0.000 2.562 148 S HA 0.219 4.691 4.470 0.003 0.000 0.281 148 S C -2.157 172.638 174.600 0.325 0.000 1.333 148 S CA -1.042 57.342 58.200 0.306 0.000 1.052 148 S CB -0.598 62.792 63.200 0.317 0.000 0.884 148 S HN 0.211 nan 8.310 nan 0.000 0.506 149 P HA 0.237 nan 4.420 nan 0.000 0.269 149 P C -2.282 174.963 177.300 -0.091 0.000 1.215 149 P CA -1.052 62.088 63.100 0.067 0.000 0.780 149 P CB 0.070 31.755 31.700 -0.026 0.000 0.898 150 P HA 0.012 nan 4.420 nan 0.000 0.277 150 P C -0.340 176.660 177.300 -0.500 0.000 1.271 150 P CA -0.036 62.545 63.100 -0.866 0.000 0.795 150 P CB 0.307 31.605 31.700 -0.670 0.000 1.101 151 S N -1.800 113.586 115.700 -0.522 0.000 3.476 151 S HA -0.147 4.325 4.470 0.003 0.000 0.309 151 S C 0.832 175.316 174.600 -0.193 0.000 1.222 151 S CA 0.850 58.883 58.200 -0.278 0.000 0.922 151 S CB -2.282 60.806 63.200 -0.187 0.000 1.023 151 S HN 0.501 nan 8.310 nan 0.000 0.591 152 L N -0.282 120.817 121.223 -0.206 0.000 2.640 152 L HA 0.385 4.726 4.340 0.003 0.000 0.230 152 L C 0.480 177.279 176.870 -0.119 0.000 1.123 152 L CA 0.323 55.090 54.840 -0.122 0.000 0.900 152 L CB 0.103 42.105 42.059 -0.096 0.000 1.146 152 L HN 0.357 nan 8.230 nan 0.000 0.484 153 I N 1.154 121.619 120.570 -0.174 0.000 2.321 153 I HA 0.270 4.442 4.170 0.003 0.000 0.291 153 I C -1.984 174.085 176.117 -0.080 0.000 0.998 153 I CA -1.958 59.202 61.300 -0.234 0.000 1.227 153 I CB 1.102 38.844 38.000 -0.430 0.000 1.368 153 I HN -0.192 nan 8.210 nan 0.000 0.466 154 P HA 0.120 nan 4.420 nan 0.000 0.266 154 P C -0.042 177.364 177.300 0.177 0.000 1.195 154 P CA -0.108 63.085 63.100 0.154 0.000 0.768 154 P CB 0.588 32.450 31.700 0.269 0.000 0.838 155 G N 2.585 111.484 108.800 0.165 0.000 2.473 155 G HA2 0.443 4.404 3.960 0.003 0.000 0.321 155 G HA3 0.443 4.404 3.960 0.003 0.000 0.321 155 G C -1.924 173.099 174.900 0.206 0.000 1.200 155 G CA -1.381 43.841 45.100 0.203 0.000 0.963 155 G HN 0.247 nan 8.290 nan 0.000 0.483 156 P HA -0.019 nan 4.420 nan 0.000 0.226 156 P C 1.375 178.694 177.300 0.032 0.000 1.153 156 P CA 1.141 64.332 63.100 0.151 0.000 0.777 156 P CB 0.343 32.147 31.700 0.173 0.000 0.794 157 G N -0.965 107.852 108.800 0.029 0.000 3.042 157 G HA2 0.012 3.974 3.960 0.003 0.000 0.212 157 G HA3 0.012 3.974 3.960 0.003 0.000 0.212 157 G C 0.483 175.407 174.900 0.040 0.000 1.166 157 G CA -0.312 44.763 45.100 -0.042 0.000 0.767 157 G HN 0.317 nan 8.290 nan 0.000 0.546 158 N N 0.855 119.600 118.700 0.075 0.000 2.503 158 N HA 0.335 5.077 4.740 0.003 0.000 0.267 158 N C 0.542 176.079 175.510 0.046 0.000 1.214 158 N CA -0.082 53.009 53.050 0.069 0.000 0.959 158 N CB 0.766 39.304 38.487 0.086 0.000 1.142 158 N HN 0.159 nan 8.380 nan 0.000 0.455 159 T N -2.035 112.541 114.554 0.037 0.000 2.828 159 T HA 0.093 4.445 4.350 0.003 0.000 0.290 159 T C 1.477 176.197 174.700 0.034 0.000 1.019 159 T CA -0.889 61.225 62.100 0.024 0.000 1.031 159 T CB 0.869 69.748 68.868 0.018 0.000 1.001 159 T HN 0.118 nan 8.240 nan 0.000 0.531 160 V N 1.846 121.773 119.914 0.023 0.000 2.392 160 V HA -0.184 3.937 4.120 0.003 0.000 0.249 160 V C 2.983 179.103 176.094 0.043 0.000 1.059 160 V CA 2.488 64.808 62.300 0.033 0.000 1.051 160 V CB -1.397 30.435 31.823 0.014 0.000 0.658 160 V HN 1.109 nan 8.190 nan 0.000 0.455 161 T N 0.359 114.933 114.554 0.034 0.000 2.746 161 T HA -0.178 4.174 4.350 0.003 0.000 0.267 161 T C 2.078 176.805 174.700 0.045 0.000 1.039 161 T CA 1.615 63.736 62.100 0.036 0.000 1.142 161 T CB -0.447 68.436 68.868 0.026 0.000 0.866 161 T HN 0.586 nan 8.240 nan 0.000 0.444 162 A N 1.208 124.055 122.820 0.044 0.000 1.883 162 A HA -0.052 4.270 4.320 0.003 0.000 0.217 162 A C 2.307 179.931 177.584 0.068 0.000 1.186 162 A CA 1.366 53.432 52.037 0.049 0.000 0.624 162 A CB -0.828 18.200 19.000 0.047 0.000 0.822 162 A HN 0.518 nan 8.150 nan 0.000 0.444 163 I N -0.310 120.309 120.570 0.081 0.000 2.179 163 I HA -0.258 3.914 4.170 0.003 0.000 0.242 163 I C 2.397 178.582 176.117 0.113 0.000 1.088 163 I CA 1.164 62.529 61.300 0.108 0.000 1.357 163 I CB -0.358 37.710 38.000 0.114 0.000 1.051 163 I HN 0.291 nan 8.210 nan 0.000 0.409 164 L N 0.205 121.486 121.223 0.098 0.000 2.083 164 L HA -0.237 4.105 4.340 0.003 0.000 0.209 164 L C 2.147 179.077 176.870 0.099 0.000 1.083 164 L CA 1.252 56.154 54.840 0.103 0.000 0.752 164 L CB -0.760 41.350 42.059 0.085 0.000 0.899 164 L HN 0.281 nan 8.230 nan 0.000 0.433 165 D N -0.274 120.173 120.400 0.078 0.000 2.097 165 D HA -0.187 4.455 4.640 0.003 0.000 0.197 165 D C 2.218 178.564 176.300 0.077 0.000 0.984 165 D CA 0.988 55.027 54.000 0.065 0.000 0.826 165 D CB -0.102 40.724 40.800 0.044 0.000 0.973 165 D HN 0.052 nan 8.370 nan 0.000 0.460 166 R N 0.315 120.866 120.500 0.085 0.000 2.073 166 R HA -0.039 4.302 4.340 0.003 0.000 0.234 166 R C 2.044 178.435 176.300 0.151 0.000 1.134 166 R CA 1.210 57.366 56.100 0.094 0.000 0.952 166 R CB -0.444 29.911 30.300 0.092 0.000 0.850 166 R HN 0.066 nan 8.270 nan 0.000 0.433 167 M N -0.596 119.120 119.600 0.194 0.000 2.229 167 M HA 0.055 4.537 4.480 0.003 0.000 0.264 167 M C 2.163 178.649 176.300 0.311 0.000 1.063 167 M CA 1.710 57.187 55.300 0.296 0.000 1.114 167 M CB -1.293 31.461 32.600 0.256 0.000 1.387 167 M HN 0.414 nan 8.290 nan 0.000 0.420 168 G N 0.022 108.939 108.800 0.195 0.000 2.408 168 G HA2 -0.251 3.711 3.960 0.003 0.000 0.217 168 G HA3 -0.251 3.711 3.960 0.003 0.000 0.217 168 G C 1.242 176.200 174.900 0.097 0.000 1.150 168 G CA 1.226 46.409 45.100 0.139 0.000 0.776 168 G HN 0.452 nan 8.290 nan 0.000 0.542 169 D N 1.170 121.622 120.400 0.086 0.000 2.097 169 D HA -0.021 4.621 4.640 0.003 0.000 0.195 169 D C 2.664 178.997 176.300 0.055 0.000 0.989 169 D CA 1.532 55.554 54.000 0.037 0.000 0.827 169 D CB -0.476 40.330 40.800 0.010 0.000 0.966 169 D HN 0.215 nan 8.370 nan 0.000 0.456 170 A N -1.060 121.851 122.820 0.153 0.000 2.070 170 A HA 0.255 4.577 4.320 0.003 0.000 0.220 170 A C 1.967 179.627 177.584 0.126 0.000 1.159 170 A CA 1.915 54.117 52.037 0.275 0.000 0.656 170 A CB -0.451 18.817 19.000 0.446 0.000 0.800 170 A HN 0.642 nan 8.150 nan 0.000 0.453 171 G N -3.473 105.315 108.800 -0.020 0.000 2.370 171 G HA2 -0.034 3.928 3.960 0.003 0.000 0.174 171 G HA3 -0.034 3.928 3.960 0.003 0.000 0.174 171 G C -0.126 174.522 174.900 -0.420 0.000 1.002 171 G CA -0.274 44.675 45.100 -0.253 0.000 0.730 171 G HN 0.262 nan 8.290 nan 0.000 0.497 172 F N 2.694 122.699 119.950 0.092 0.000 2.422 172 F HA 0.666 5.195 4.527 0.003 0.000 0.333 172 F C 1.157 176.997 175.800 0.067 0.000 1.095 172 F CA -0.278 57.767 58.000 0.076 0.000 1.038 172 F CB 1.757 40.809 39.000 0.086 0.000 1.156 172 F HN 0.179 nan 8.300 nan 0.000 0.483 173 S N 2.245 118.080 115.700 0.226 0.000 2.624 173 S HA 0.320 4.792 4.470 0.003 0.000 0.263 173 S C -2.049 172.651 174.600 0.167 0.000 1.287 173 S CA -1.063 57.227 58.200 0.152 0.000 0.990 173 S CB 1.305 64.569 63.200 0.107 0.000 0.950 173 S HN 0.371 nan 8.310 nan 0.000 0.561 174 P HA -0.090 nan 4.420 nan 0.000 0.216 174 P C 0.685 178.062 177.300 0.129 0.000 1.153 174 P CA 1.301 64.476 63.100 0.125 0.000 0.858 174 P CB -0.070 31.690 31.700 0.100 0.000 0.789 175 D N -0.572 119.895 120.400 0.112 0.000 2.117 175 D HA -0.158 4.484 4.640 0.003 0.000 0.197 175 D C 1.856 178.218 176.300 0.102 0.000 0.987 175 D CA 1.154 55.213 54.000 0.098 0.000 0.829 175 D CB -0.527 40.317 40.800 0.074 0.000 0.961 175 D HN 0.326 nan 8.370 nan 0.000 0.460 176 E N -0.050 120.230 120.200 0.133 0.000 2.204 176 E HA -0.081 4.270 4.350 0.003 0.000 0.194 176 E C 2.199 178.834 176.600 0.058 0.000 0.989 176 E CA 0.252 56.738 56.400 0.143 0.000 0.824 176 E CB 0.243 30.126 29.700 0.306 0.000 0.756 176 E HN 0.090 nan 8.360 nan 0.000 0.477 177 V N 0.791 120.751 119.914 0.076 0.000 2.295 177 V HA -0.237 3.885 4.120 0.003 0.000 0.246 177 V C 2.305 178.427 176.094 0.047 0.000 1.049 177 V CA 1.346 63.656 62.300 0.016 0.000 1.024 177 V CB -0.351 31.528 31.823 0.093 0.000 0.648 177 V HN 0.142 nan 8.190 nan 0.000 0.447 178 V N 0.340 120.331 119.914 0.128 0.000 2.343 178 V HA -0.254 3.868 4.120 0.003 0.000 0.247 178 V C 2.273 178.419 176.094 0.087 0.000 1.051 178 V CA 2.162 64.560 62.300 0.163 0.000 1.036 178 V CB -0.762 31.185 31.823 0.207 0.000 0.654 178 V HN 0.561 nan 8.190 nan 0.000 0.451 179 D N -0.084 120.354 120.400 0.063 0.000 2.144 179 D HA -0.133 4.509 4.640 0.003 0.000 0.199 179 D C 1.971 178.371 176.300 0.166 0.000 0.984 179 D CA 0.919 54.975 54.000 0.094 0.000 0.834 179 D CB -0.257 40.589 40.800 0.076 0.000 0.955 179 D HN 0.237 nan 8.370 nan 0.000 0.465 180 L N 0.487 121.728 121.223 0.030 0.000 2.131 180 L HA -0.089 4.252 4.340 0.003 0.000 0.210 180 L C 1.885 178.724 176.870 -0.053 0.000 1.092 180 L CA 0.890 55.706 54.840 -0.041 0.000 0.759 180 L CB -0.652 41.230 42.059 -0.295 0.000 0.903 180 L HN 0.067 nan 8.230 nan 0.000 0.435 181 L N -0.534 120.601 121.223 -0.145 0.000 2.633 181 L HA 0.013 4.355 4.340 0.003 0.000 0.235 181 L C 2.408 179.027 176.870 -0.419 0.000 1.163 181 L CA 1.171 55.793 54.840 -0.364 0.000 0.859 181 L CB -1.644 40.270 42.059 -0.241 0.000 0.973 181 L HN 0.246 nan 8.230 nan 0.000 0.451 182 A N -0.529 122.223 122.820 -0.113 0.000 2.070 182 A HA -0.134 4.188 4.320 0.003 0.000 0.220 182 A C 2.446 179.823 177.584 -0.344 0.000 1.159 182 A CA 1.343 53.257 52.037 -0.204 0.000 0.656 182 A CB -0.445 18.503 19.000 -0.087 0.000 0.800 182 A HN 0.394 nan 8.150 nan 0.000 0.453 183 A N -1.170 121.499 122.820 -0.251 0.000 2.125 183 A HA -0.169 4.153 4.320 0.003 0.000 0.219 183 A C 1.694 179.174 177.584 -0.173 0.000 1.156 183 A CA 1.277 53.226 52.037 -0.147 0.000 0.671 183 A CB -0.995 18.015 19.000 0.016 0.000 0.794 183 A HN 0.780 nan 8.150 nan 0.000 0.459 184 H N -1.323 117.361 119.070 -0.643 0.000 2.563 184 H HA 0.032 4.590 4.556 0.003 0.000 0.272 184 H C 1.986 176.870 175.328 -0.739 0.000 1.005 184 H CA 0.438 55.993 56.048 -0.822 0.000 1.171 184 H CB 0.285 29.212 29.762 -1.392 0.000 1.351 184 H HN 0.560 nan 8.280 nan 0.000 0.602 185 S N 0.538 115.979 115.700 -0.432 0.000 2.522 185 S HA -0.027 4.445 4.470 0.003 0.000 0.227 185 S C 0.631 175.176 174.600 -0.091 0.000 0.986 185 S CA 0.249 58.330 58.200 -0.198 0.000 0.929 185 S CB 0.111 63.152 63.200 -0.265 0.000 0.769 185 S HN 0.137 nan 8.310 nan 0.000 0.529 186 L N 1.919 123.093 121.223 -0.081 0.000 2.732 186 L HA 0.659 5.001 4.340 0.003 0.000 0.246 186 L C -0.180 176.641 176.870 -0.081 0.000 1.407 186 L CA -0.197 54.617 54.840 -0.043 0.000 0.861 186 L CB 0.079 42.136 42.059 -0.004 0.000 1.161 186 L HN 0.216 nan 8.230 nan 0.000 0.510 187 A N 0.004 122.757 122.820 -0.111 0.000 2.587 187 A HA 0.945 5.266 4.320 0.003 0.000 0.293 187 A C -0.421 177.069 177.584 -0.156 0.000 1.087 187 A CA 0.006 51.947 52.037 -0.161 0.000 0.692 187 A CB 1.952 20.786 19.000 -0.278 0.000 1.291 187 A HN 0.311 nan 8.150 nan 0.000 0.407 188 S N -0.060 115.523 115.700 -0.195 0.000 2.720 188 S HA 0.800 5.271 4.470 0.003 0.000 0.287 188 S C -0.980 173.444 174.600 -0.294 0.000 1.168 188 S CA -0.430 57.643 58.200 -0.212 0.000 0.832 188 S CB 1.517 64.587 63.200 -0.218 0.000 1.166 188 S HN 1.651 nan 8.310 nan 0.000 0.493 189 Q N -0.485 119.085 119.800 -0.382 0.000 2.433 189 Q HA 0.734 5.075 4.340 0.003 0.000 0.279 189 Q C -0.479 175.276 176.000 -0.408 0.000 1.105 189 Q CA -0.654 54.884 55.803 -0.441 0.000 0.815 189 Q CB 1.676 29.952 28.738 -0.770 0.000 1.403 189 Q HN 0.746 nan 8.270 nan 0.000 0.435 190 E N 0.830 120.850 120.200 -0.300 0.000 2.467 190 E HA 0.191 4.542 4.350 0.003 0.000 0.213 190 E C 0.739 177.341 176.600 0.003 0.000 0.823 190 E CA 0.479 56.745 56.400 -0.223 0.000 1.233 190 E CB 0.935 30.486 29.700 -0.248 0.000 1.233 190 E HN 0.849 nan 8.360 nan 0.000 0.585 191 G N 0.368 109.150 108.800 -0.030 0.000 3.159 191 G HA2 0.047 4.009 3.960 0.003 0.000 0.232 191 G HA3 0.047 4.009 3.960 0.003 0.000 0.232 191 G C 1.160 176.090 174.900 0.050 0.000 1.116 191 G CA -0.077 45.044 45.100 0.036 0.000 0.767 191 G HN -0.051 nan 8.290 nan 0.000 0.547 192 L N 0.126 121.346 121.223 -0.005 0.000 2.162 192 L HA 0.301 4.643 4.340 0.003 0.000 0.205 192 L C 0.767 177.740 176.870 0.172 0.000 1.086 192 L CA 0.771 55.683 54.840 0.121 0.000 0.778 192 L CB -0.284 41.793 42.059 0.030 0.000 0.928 192 L HN 0.281 nan 8.230 nan 0.000 0.446 193 N N -1.527 117.226 118.700 0.088 0.000 2.653 193 N HA 0.047 4.789 4.740 0.003 0.000 0.261 193 N C 0.707 176.284 175.510 0.111 0.000 1.216 193 N CA 0.278 53.424 53.050 0.160 0.000 0.784 193 N CB 0.790 39.454 38.487 0.296 0.000 1.327 193 N HN -0.038 nan 8.380 nan 0.000 0.539 194 S N 0.832 116.601 115.700 0.116 0.000 2.474 194 S HA -0.101 4.371 4.470 0.003 0.000 0.235 194 S C 1.870 176.551 174.600 0.135 0.000 0.997 194 S CA 0.657 58.941 58.200 0.141 0.000 0.949 194 S CB 0.021 63.286 63.200 0.110 0.000 0.766 194 S HN 0.572 nan 8.310 nan 0.000 0.517 195 A N 1.980 124.868 122.820 0.113 0.000 2.121 195 A HA 0.250 4.572 4.320 0.003 0.000 0.218 195 A C 1.428 179.083 177.584 0.117 0.000 1.154 195 A CA 0.799 52.895 52.037 0.098 0.000 0.679 195 A CB -0.688 18.365 19.000 0.088 0.000 0.795 195 A HN 0.838 nan 8.150 nan 0.000 0.458 196 I N -4.592 116.064 120.570 0.142 0.000 2.956 196 I HA 0.436 4.608 4.170 0.003 0.000 0.311 196 I C -0.256 175.948 176.117 0.145 0.000 1.436 196 I CA -0.983 60.402 61.300 0.142 0.000 0.872 196 I CB 0.050 38.139 38.000 0.149 0.000 2.099 196 I HN 0.026 nan 8.210 nan 0.000 0.624 197 F N 4.129 124.081 119.950 0.003 0.000 2.629 197 F HA 0.209 4.737 4.527 0.002 0.000 0.377 197 F C 1.527 177.312 175.800 -0.025 0.000 1.101 197 F CA 0.593 58.579 58.000 -0.022 0.000 1.301 197 F CB 0.283 39.275 39.000 -0.014 0.000 1.062 197 F HN 0.496 nan 8.300 nan 0.000 0.583 198 R N 1.774 121.953 120.500 -0.536 0.000 3.641 198 R HA -0.187 4.155 4.340 0.003 0.000 0.286 198 R C -0.294 175.903 176.300 -0.172 0.000 1.153 198 R CA 0.657 56.496 56.100 -0.436 0.000 0.775 198 R CB -2.312 27.740 30.300 -0.413 0.000 1.215 198 R HN 0.713 nan 8.270 nan 0.000 0.474 199 S N 0.584 116.218 115.700 -0.109 0.000 2.510 199 S HA 0.372 4.844 4.470 0.003 0.000 0.279 199 S C -1.915 172.678 174.600 -0.011 0.000 1.284 199 S CA -1.306 56.896 58.200 0.004 0.000 1.059 199 S CB 1.127 64.392 63.200 0.108 0.000 0.901 199 S HN -0.043 nan 8.310 nan 0.000 0.491 200 P HA 0.181 nan 4.420 nan 0.000 0.272 200 P C 0.242 177.599 177.300 0.096 0.000 1.223 200 P CA -0.577 62.542 63.100 0.031 0.000 0.784 200 P CB 0.422 32.152 31.700 0.050 0.000 0.923 201 L N 0.581 121.848 121.223 0.073 0.000 2.477 201 L HA 0.184 4.526 4.340 0.003 0.000 0.220 201 L C 0.784 177.785 176.870 0.218 0.000 1.106 201 L CA 1.476 56.408 54.840 0.154 0.000 0.851 201 L CB -0.798 41.295 42.059 0.056 0.000 0.994 201 L HN 0.494 nan 8.230 nan 0.000 0.462 202 D N -4.170 116.332 120.400 0.170 0.000 2.626 202 D HA 0.126 4.768 4.640 0.003 0.000 0.278 202 D C 0.692 177.094 176.300 0.170 0.000 1.211 202 D CA 0.152 54.266 54.000 0.191 0.000 0.903 202 D CB 0.482 41.404 40.800 0.203 0.000 1.408 202 D HN -0.156 nan 8.370 nan 0.000 0.454 203 S N -1.518 114.301 115.700 0.198 0.000 2.555 203 S HA 0.041 4.512 4.470 0.003 0.000 0.230 203 S C 0.786 175.430 174.600 0.073 0.000 0.978 203 S CA 0.803 59.094 58.200 0.152 0.000 0.934 203 S CB -0.974 62.309 63.200 0.138 0.000 0.766 203 S HN 0.752 nan 8.310 nan 0.000 0.533 204 T N -0.750 113.840 114.554 0.060 0.000 3.401 204 T HA 0.432 4.784 4.350 0.003 0.000 0.341 204 T C -2.112 172.599 174.700 0.018 0.000 1.674 204 T CA -1.557 60.560 62.100 0.029 0.000 1.600 204 T CB 1.394 70.273 68.868 0.020 0.000 0.974 204 T HN 0.039 nan 8.240 nan 0.000 0.672 205 P HA -0.057 nan 4.420 nan 0.000 0.231 205 P C 0.625 177.916 177.300 -0.014 0.000 1.158 205 P CA 0.766 63.862 63.100 -0.008 0.000 0.763 205 P CB 0.244 31.934 31.700 -0.017 0.000 0.805 206 Q N -0.718 119.078 119.800 -0.007 0.000 2.179 206 Q HA 0.233 4.575 4.340 0.003 0.000 0.213 206 Q C -0.370 175.631 176.000 0.003 0.000 0.833 206 Q CA -0.053 55.743 55.803 -0.011 0.000 0.990 206 Q CB 1.326 30.054 28.738 -0.016 0.000 1.132 206 Q HN 0.060 nan 8.270 nan 0.000 0.493 207 V N 1.179 121.102 119.914 0.016 0.000 2.531 207 V HA 0.251 4.373 4.120 0.003 0.000 0.301 207 V C -0.957 175.170 176.094 0.056 0.000 1.034 207 V CA -0.837 61.482 62.300 0.032 0.000 0.865 207 V CB 1.495 33.326 31.823 0.013 0.000 0.995 207 V HN 0.176 nan 8.190 nan 0.000 0.424 208 F N 6.837 126.742 119.950 -0.076 0.000 2.464 208 F HA 0.508 5.037 4.527 0.003 0.000 0.353 208 F C 0.154 175.914 175.800 -0.068 0.000 1.191 208 F CA -0.440 57.497 58.000 -0.105 0.000 1.147 208 F CB -0.228 38.691 39.000 -0.136 0.000 1.294 208 F HN 0.750 nan 8.300 nan 0.000 0.583 209 D N 1.409 121.583 120.400 -0.378 0.000 2.652 209 D HA 0.195 4.837 4.640 0.003 0.000 0.285 209 D C 0.386 176.534 176.300 -0.253 0.000 1.173 209 D CA -0.737 53.093 54.000 -0.283 0.000 0.981 209 D CB 0.948 41.688 40.800 -0.100 0.000 1.440 209 D HN 0.057 nan 8.370 nan 0.000 0.485 210 T N -0.363 114.122 114.554 -0.116 0.000 3.072 210 T HA -0.080 4.272 4.350 0.003 0.000 0.266 210 T C 1.348 176.102 174.700 0.089 0.000 1.127 210 T CA 0.794 62.904 62.100 0.017 0.000 1.107 210 T CB -0.154 68.692 68.868 -0.037 0.000 0.910 210 T HN 0.247 nan 8.240 nan 0.000 0.513 211 Q N 0.352 120.183 119.800 0.050 0.000 2.152 211 Q HA -0.117 4.225 4.340 0.003 0.000 0.206 211 Q C 1.867 177.925 176.000 0.097 0.000 0.985 211 Q CA 1.262 57.116 55.803 0.084 0.000 0.863 211 Q CB -0.675 28.112 28.738 0.082 0.000 0.904 211 Q HN 0.661 nan 8.270 nan 0.000 0.422 212 F N 0.103 120.003 119.950 -0.084 0.000 2.171 212 F HA -0.243 4.285 4.527 0.002 0.000 0.300 212 F C 1.655 177.380 175.800 -0.125 0.000 1.090 212 F CA 1.208 59.115 58.000 -0.155 0.000 1.293 212 F CB -0.353 38.444 39.000 -0.338 0.000 1.013 212 F HN 0.004 nan 8.300 nan 0.000 0.486 213 Y N 0.146 120.280 120.300 -0.276 0.000 2.314 213 Y HA -0.085 4.467 4.550 0.003 0.000 0.293 213 Y C 2.359 178.272 175.900 0.022 0.000 1.129 213 Y CA 1.480 59.395 58.100 -0.308 0.000 1.201 213 Y CB -0.585 37.648 38.460 -0.377 0.000 0.999 213 Y HN 0.067 nan 8.280 nan 0.000 0.541 214 I N -0.124 120.549 120.570 0.173 0.000 2.202 214 I HA -0.243 3.929 4.170 0.003 0.000 0.242 214 I C 1.982 178.158 176.117 0.098 0.000 1.091 214 I CA 1.535 62.952 61.300 0.196 0.000 1.368 214 I CB -0.331 37.776 38.000 0.178 0.000 1.058 214 I HN 0.204 nan 8.210 nan 0.000 0.410 215 E N 0.294 120.512 120.200 0.030 0.000 2.208 215 E HA -0.158 4.194 4.350 0.003 0.000 0.193 215 E C 2.029 178.552 176.600 -0.129 0.000 0.988 215 E CA 1.719 58.094 56.400 -0.042 0.000 0.828 215 E CB -0.077 29.621 29.700 -0.002 0.000 0.763 215 E HN 0.588 nan 8.360 nan 0.000 0.478 216 T N -0.518 113.944 114.554 -0.154 0.000 3.035 216 T HA -0.038 4.314 4.350 0.003 0.000 0.268 216 T C 1.608 176.221 174.700 -0.145 0.000 1.109 216 T CA 0.289 62.286 62.100 -0.171 0.000 1.119 216 T CB 0.081 68.810 68.868 -0.232 0.000 0.900 216 T HN -0.028 nan 8.240 nan 0.000 0.503 217 L N 0.120 121.303 121.223 -0.067 0.000 2.509 217 L HA 0.495 4.837 4.340 0.003 0.000 0.222 217 L C 0.714 177.511 176.870 -0.121 0.000 1.123 217 L CA 0.117 54.906 54.840 -0.084 0.000 0.856 217 L CB -0.756 41.330 42.059 0.045 0.000 0.985 217 L HN 0.327 nan 8.230 nan 0.000 0.456 218 L N 0.259 121.409 121.223 -0.122 0.000 2.452 218 L HA 0.046 4.388 4.340 0.003 0.000 0.267 218 L C 0.674 177.457 176.870 -0.145 0.000 1.188 218 L CA -0.197 54.564 54.840 -0.133 0.000 0.821 218 L CB 0.157 42.141 42.059 -0.127 0.000 1.102 218 L HN 0.030 nan 8.230 nan 0.000 0.470 219 K N 1.466 121.791 120.400 -0.126 0.000 2.447 219 K HA 0.115 4.437 4.320 0.003 0.000 0.281 219 K C 0.397 176.919 176.600 -0.129 0.000 1.031 219 K CA -0.143 56.074 56.287 -0.118 0.000 1.019 219 K CB 0.127 32.571 32.500 -0.093 0.000 0.918 219 K HN 0.743 nan 8.250 nan 0.000 0.476 220 G N 2.131 110.851 108.800 -0.134 0.000 2.346 220 G HA2 0.022 3.984 3.960 0.003 0.000 0.275 220 G HA3 0.022 3.984 3.960 0.003 0.000 0.275 220 G C 0.293 175.127 174.900 -0.109 0.000 1.190 220 G CA -0.267 44.748 45.100 -0.141 0.000 1.015 220 G HN 0.616 nan 8.290 nan 0.000 0.441 221 T N 1.282 115.774 114.554 -0.104 0.000 2.987 221 T HA 0.171 4.522 4.350 0.003 0.000 0.248 221 T C 1.062 175.729 174.700 -0.055 0.000 0.997 221 T CA 0.708 62.767 62.100 -0.069 0.000 1.013 221 T CB 0.341 69.176 68.868 -0.054 0.000 1.077 221 T HN 0.463 nan 8.240 nan 0.000 0.483 222 T N 2.040 116.554 114.554 -0.067 0.000 2.856 222 T HA 0.484 4.835 4.350 0.003 0.000 0.283 222 T C -0.893 173.773 174.700 -0.057 0.000 1.008 222 T CA -0.565 61.510 62.100 -0.042 0.000 0.997 222 T CB 2.411 71.271 68.868 -0.013 0.000 0.992 222 T HN 0.067 nan 8.240 nan 0.000 0.454 223 Q N 3.501 123.280 119.800 -0.035 0.000 2.368 223 Q HA 0.280 4.621 4.340 0.003 0.000 0.256 223 Q C -1.605 174.391 176.000 -0.007 0.000 0.980 223 Q CA -2.236 53.545 55.803 -0.037 0.000 0.887 223 Q CB 1.198 29.922 28.738 -0.023 0.000 1.221 223 Q HN 0.323 nan 8.270 nan 0.000 0.458 224 P HA 0.052 nan 4.420 nan 0.000 0.225 224 P C 0.250 177.589 177.300 0.064 0.000 1.156 224 P CA 0.476 63.603 63.100 0.046 0.000 0.787 224 P CB 0.487 32.227 31.700 0.066 0.000 0.802 225 G N 0.555 109.394 108.800 0.065 0.000 2.932 225 G HA2 0.415 4.376 3.960 0.003 0.000 0.283 225 G HA3 0.415 4.376 3.960 0.003 0.000 0.283 225 G C -1.870 173.061 174.900 0.053 0.000 1.336 225 G CA -1.196 43.949 45.100 0.074 0.000 1.056 225 G HN -0.184 nan 8.290 nan 0.000 0.522 226 P HA -0.031 nan 4.420 nan 0.000 0.218 226 P C 0.673 177.996 177.300 0.038 0.000 1.148 226 P CA 1.362 64.487 63.100 0.041 0.000 0.822 226 P CB 0.217 31.942 31.700 0.041 0.000 0.784 227 S N -1.711 114.018 115.700 0.047 0.000 2.794 227 S HA 0.551 5.023 4.470 0.003 0.000 0.299 227 S C -0.841 173.790 174.600 0.051 0.000 1.179 227 S CA -1.006 57.220 58.200 0.043 0.000 0.838 227 S CB 0.902 64.130 63.200 0.048 0.000 1.206 227 S HN -0.209 nan 8.310 nan 0.000 0.523 228 L N 1.514 122.762 121.223 0.041 0.000 2.325 228 L HA 0.698 5.040 4.340 0.003 0.000 0.279 228 L C 1.034 177.957 176.870 0.089 0.000 1.054 228 L CA 0.155 55.018 54.840 0.039 0.000 0.804 228 L CB 0.850 42.905 42.059 -0.008 0.000 1.200 228 L HN 1.126 nan 8.230 nan 0.000 0.436 229 G N 1.284 110.171 108.800 0.145 0.000 2.568 229 G HA2 0.287 4.249 3.960 0.003 0.000 0.293 229 G HA3 0.287 4.249 3.960 0.003 0.000 0.293 229 G C -0.817 174.211 174.900 0.213 0.000 1.347 229 G CA -0.493 44.735 45.100 0.214 0.000 1.039 229 G HN 0.346 nan 8.290 nan 0.000 0.523 230 F N 1.161 121.195 119.950 0.141 0.000 2.578 230 F HA 0.353 4.881 4.527 0.002 0.000 0.381 230 F C 1.172 177.068 175.800 0.159 0.000 1.069 230 F CA 0.269 58.341 58.000 0.121 0.000 1.231 230 F CB 0.375 39.437 39.000 0.102 0.000 1.086 230 F HN 1.096 nan 8.300 nan 0.000 0.564 231 A N 3.615 125.988 122.820 -0.745 0.000 2.799 231 A HA -0.308 4.014 4.320 0.003 0.000 0.287 231 A C 0.552 178.022 177.584 -0.191 0.000 1.484 231 A CA 1.184 52.904 52.037 -0.528 0.000 0.813 231 A CB -2.415 16.193 19.000 -0.653 0.000 1.009 231 A HN 0.848 nan 8.150 nan 0.000 0.545 232 E N 0.081 120.197 120.200 -0.141 0.000 2.266 232 E HA 0.462 4.813 4.350 0.003 0.000 0.277 232 E C 0.014 176.458 176.600 -0.260 0.000 1.018 232 E CA -0.608 55.639 56.400 -0.254 0.000 0.840 232 E CB 0.528 30.116 29.700 -0.187 0.000 1.082 232 E HN 0.440 nan 8.360 nan 0.000 0.395 233 E N 2.365 122.360 120.200 -0.341 0.000 2.281 233 E HA 0.267 4.619 4.350 0.003 0.000 0.262 233 E C -0.716 175.726 176.600 -0.264 0.000 0.933 233 E CA -1.012 55.238 56.400 -0.249 0.000 0.809 233 E CB 1.285 30.857 29.700 -0.213 0.000 1.242 233 E HN 0.390 nan 8.360 nan 0.000 0.418 234 L N 1.377 122.486 121.223 -0.190 0.000 2.456 234 L HA 0.077 4.419 4.340 0.003 0.000 0.272 234 L C 0.754 177.507 176.870 -0.196 0.000 1.189 234 L CA 0.606 55.345 54.840 -0.169 0.000 0.846 234 L CB 0.455 42.439 42.059 -0.124 0.000 1.111 234 L HN 0.572 nan 8.230 nan 0.000 0.475 235 S N 4.762 120.343 115.700 -0.198 0.000 2.767 235 S HA 0.646 5.118 4.470 0.003 0.000 0.300 235 S C -2.055 172.386 174.600 -0.266 0.000 1.123 235 S CA -0.984 57.072 58.200 -0.240 0.000 0.992 235 S CB 1.623 64.685 63.200 -0.230 0.000 1.138 235 S HN 0.549 nan 8.310 nan 0.000 0.550 236 P HA 0.245 nan 4.420 nan 0.000 0.235 236 P C -0.466 176.631 177.300 -0.337 0.000 1.177 236 P CA 0.453 63.273 63.100 -0.466 0.000 0.785 236 P CB -0.358 30.939 31.700 -0.670 0.000 0.885 237 F N -3.924 116.017 119.950 -0.015 0.000 2.719 237 F HA 0.587 5.115 4.527 0.002 0.000 0.309 237 F C -3.163 172.639 175.800 0.003 0.000 1.138 237 F CA -3.573 54.423 58.000 -0.006 0.000 0.943 237 F CB -0.623 38.376 39.000 -0.001 0.000 1.304 237 F HN -0.442 nan 8.300 nan 0.000 0.445 238 P HA 0.227 nan 4.420 nan 0.000 0.263 238 P C 0.838 178.245 177.300 0.178 0.000 1.175 238 P CA 2.323 65.514 63.100 0.151 0.000 0.761 238 P CB 0.518 32.282 31.700 0.107 0.000 0.794 239 G N 1.730 110.612 108.800 0.137 0.000 2.299 239 G HA2 -0.277 3.685 3.960 0.003 0.000 0.237 239 G HA3 -0.277 3.685 3.960 0.003 0.000 0.237 239 G C 0.213 175.210 174.900 0.162 0.000 1.027 239 G CA 0.147 45.330 45.100 0.139 0.000 0.619 239 G HN 0.642 nan 8.290 nan 0.000 0.513 240 E N 0.019 120.325 120.200 0.177 0.000 2.283 240 E HA 0.600 4.951 4.350 0.003 0.000 0.278 240 E C -0.769 175.897 176.600 0.110 0.000 1.027 240 E CA -1.031 55.454 56.400 0.141 0.000 0.843 240 E CB 0.444 30.184 29.700 0.066 0.000 1.062 240 E HN 0.224 nan 8.360 nan 0.000 0.401 241 F N 3.929 123.878 119.950 -0.002 0.000 2.422 241 F HA 0.426 4.954 4.527 0.002 0.000 0.333 241 F C -0.388 175.401 175.800 -0.018 0.000 1.095 241 F CA -0.686 57.307 58.000 -0.013 0.000 1.038 241 F CB 1.047 40.041 39.000 -0.011 0.000 1.156 241 F HN 0.384 nan 8.300 nan 0.000 0.483 242 R N 8.022 128.187 120.500 -0.558 0.000 2.513 242 R HA 0.487 4.829 4.340 0.003 0.000 0.301 242 R C -1.114 174.936 176.300 -0.418 0.000 0.968 242 R CA -0.871 55.059 56.100 -0.283 0.000 0.872 242 R CB 1.315 31.467 30.300 -0.248 0.000 1.177 242 R HN 0.903 nan 8.270 nan 0.000 0.444 243 M N 2.631 122.231 119.600 -0.000 0.000 2.367 243 M HA 0.388 4.870 4.480 0.003 0.000 0.339 243 M C 0.787 177.094 176.300 0.012 0.000 1.177 243 M CA -0.557 54.793 55.300 0.083 0.000 1.068 243 M CB 2.023 34.821 32.600 0.329 0.000 1.602 243 M HN 0.635 nan 8.290 nan 0.000 0.457 244 R N 1.333 121.809 120.500 -0.040 0.000 2.094 244 R HA -0.153 4.189 4.340 0.003 0.000 0.239 244 R C 2.190 178.478 176.300 -0.020 0.000 1.137 244 R CA 2.882 58.944 56.100 -0.063 0.000 0.943 244 R CB -0.312 29.930 30.300 -0.097 0.000 0.850 244 R HN 1.042 nan 8.270 nan 0.000 0.433 245 S N 0.370 116.094 115.700 0.039 0.000 2.370 245 S HA -0.167 4.305 4.470 0.003 0.000 0.226 245 S C 1.442 176.087 174.600 0.075 0.000 1.033 245 S CA 1.549 59.789 58.200 0.067 0.000 1.011 245 S CB -0.377 62.902 63.200 0.131 0.000 0.852 245 S HN 0.332 nan 8.310 nan 0.000 0.457 246 D N 2.401 122.895 120.400 0.157 0.000 2.117 246 D HA 0.091 4.733 4.640 0.003 0.000 0.198 246 D C 2.347 178.575 176.300 -0.120 0.000 0.982 246 D CA 1.425 55.553 54.000 0.213 0.000 0.828 246 D CB -0.771 40.317 40.800 0.480 0.000 0.967 246 D HN 0.528 nan 8.370 nan 0.000 0.464 247 A N 0.653 123.406 122.820 -0.112 0.000 1.883 247 A HA -0.160 4.162 4.320 0.003 0.000 0.217 247 A C 2.121 179.547 177.584 -0.265 0.000 1.186 247 A CA 1.055 52.969 52.037 -0.206 0.000 0.624 247 A CB -0.643 18.266 19.000 -0.153 0.000 0.822 247 A HN 0.147 nan 8.150 nan 0.000 0.444 248 L N -0.575 120.534 121.223 -0.191 0.000 2.056 248 L HA -0.043 4.299 4.340 0.003 0.000 0.207 248 L C 2.453 179.187 176.870 -0.227 0.000 1.078 248 L CA 1.377 56.115 54.840 -0.169 0.000 0.749 248 L CB -0.850 41.154 42.059 -0.092 0.000 0.901 248 L HN 0.369 nan 8.230 nan 0.000 0.433 249 L N -1.277 119.782 121.223 -0.274 0.000 2.141 249 L HA -0.148 4.194 4.340 0.003 0.000 0.209 249 L C 2.559 179.024 176.870 -0.674 0.000 1.094 249 L CA 0.988 55.650 54.840 -0.296 0.000 0.763 249 L CB -0.680 41.334 42.059 -0.075 0.000 0.908 249 L HN 0.245 nan 8.230 nan 0.000 0.437 250 A N 0.151 122.225 122.820 -1.244 0.000 1.972 250 A HA -0.176 4.145 4.320 0.003 0.000 0.219 250 A C 2.324 179.536 177.584 -0.620 0.000 1.169 250 A CA 1.527 52.634 52.037 -1.549 0.000 0.635 250 A CB -0.315 17.838 19.000 -1.412 0.000 0.810 250 A HN 0.373 nan 8.150 nan 0.000 0.446 251 R N -0.797 119.460 120.500 -0.405 0.000 2.282 251 R HA 0.104 4.446 4.340 0.003 0.000 0.195 251 R C 0.146 176.363 176.300 -0.138 0.000 0.909 251 R CA 0.023 55.991 56.100 -0.219 0.000 1.039 251 R CB 0.208 30.394 30.300 -0.190 0.000 1.015 251 R HN 0.484 nan 8.270 nan 0.000 0.513 252 D N 0.638 120.961 120.400 -0.129 0.000 2.414 252 D HA -0.046 4.596 4.640 0.003 0.000 0.242 252 D C 0.870 177.150 176.300 -0.032 0.000 1.129 252 D CA 0.205 54.166 54.000 -0.065 0.000 0.885 252 D CB 1.280 42.050 40.800 -0.049 0.000 1.198 252 D HN 0.116 nan 8.370 nan 0.000 0.437 253 S N 3.913 119.604 115.700 -0.016 0.000 2.442 253 S HA -0.172 4.300 4.470 0.003 0.000 0.236 253 S C 1.626 176.237 174.600 0.019 0.000 1.007 253 S CA 0.671 58.871 58.200 0.001 0.000 0.965 253 S CB -0.045 63.156 63.200 0.001 0.000 0.773 253 S HN 0.536 nan 8.310 nan 0.000 0.504 254 R N 0.979 121.493 120.500 0.023 0.000 2.193 254 R HA 0.036 4.378 4.340 0.003 0.000 0.213 254 R C 1.765 178.103 176.300 0.063 0.000 1.055 254 R CA 1.529 57.654 56.100 0.041 0.000 0.995 254 R CB -0.230 30.095 30.300 0.042 0.000 0.893 254 R HN 0.782 nan 8.270 nan 0.000 0.459 255 T N -4.635 109.960 114.554 0.070 0.000 2.986 255 T HA 0.317 4.669 4.350 0.003 0.000 0.264 255 T C 1.725 176.520 174.700 0.158 0.000 0.964 255 T CA 0.197 62.375 62.100 0.129 0.000 0.895 255 T CB 0.622 69.589 68.868 0.165 0.000 1.163 255 T HN 0.079 nan 8.240 nan 0.000 0.517 256 A N 1.087 123.956 122.820 0.081 0.000 1.940 256 A HA -0.061 4.260 4.320 0.003 0.000 0.219 256 A C 2.451 180.114 177.584 0.132 0.000 1.176 256 A CA 1.687 53.771 52.037 0.078 0.000 0.631 256 A CB -1.423 17.586 19.000 0.016 0.000 0.814 256 A HN 0.683 nan 8.150 nan 0.000 0.446 257 c N -1.679 116.979 118.600 0.097 0.000 2.457 257 c HA 0.051 4.623 4.570 0.003 0.000 0.278 257 c C 2.741 176.875 174.090 0.074 0.000 1.309 257 c CA 1.122 57.496 56.329 0.076 0.000 1.735 257 c CB -1.108 41.430 42.510 0.046 0.000 1.992 257 c HN 0.710 nan 8.230 nan 0.000 0.493 258 R N 0.372 120.928 120.500 0.093 0.000 2.075 258 R HA -0.096 4.245 4.340 0.003 0.000 0.232 258 R C 2.167 178.495 176.300 0.046 0.000 1.126 258 R CA 1.398 57.530 56.100 0.054 0.000 0.963 258 R CB -0.856 29.490 30.300 0.077 0.000 0.858 258 R HN 0.716 nan 8.270 nan 0.000 0.435 259 W N 1.402 122.684 121.300 -0.029 0.000 2.338 259 W HA -0.221 4.440 4.660 0.003 0.000 0.304 259 W C 1.753 178.224 176.519 -0.080 0.000 1.212 259 W CA 2.030 59.368 57.345 -0.011 0.000 1.264 259 W CB -0.382 29.139 29.460 0.101 0.000 1.142 259 W HN 0.364 nan 8.180 nan 0.000 0.512 260 Q N 0.282 120.224 119.800 0.238 0.000 2.119 260 Q HA -0.188 4.153 4.340 0.003 0.000 0.201 260 Q C 2.411 178.349 176.000 -0.104 0.000 0.972 260 Q CA 2.500 58.365 55.803 0.104 0.000 0.847 260 Q CB -0.279 28.526 28.738 0.112 0.000 0.903 260 Q HN 0.202 nan 8.270 nan 0.000 0.433 261 S N -0.500 115.131 115.700 -0.114 0.000 2.447 261 S HA -0.084 4.388 4.470 0.003 0.000 0.233 261 S C 1.754 176.206 174.600 -0.247 0.000 1.006 261 S CA 0.701 58.802 58.200 -0.166 0.000 0.957 261 S CB -0.069 63.062 63.200 -0.116 0.000 0.773 261 S HN 0.322 nan 8.310 nan 0.000 0.507 262 M N 2.617 121.985 119.600 -0.386 0.000 2.619 262 M HA 0.049 4.530 4.480 0.003 0.000 0.251 262 M C 2.184 178.215 176.300 -0.449 0.000 1.106 262 M CA 1.346 56.278 55.300 -0.614 0.000 1.086 262 M CB -1.500 30.229 32.600 -1.452 0.000 1.465 262 M HN 0.745 nan 8.290 nan 0.000 0.506 263 T N -2.379 112.010 114.554 -0.273 0.000 2.985 263 T HA -0.011 4.341 4.350 0.003 0.000 0.266 263 T C 1.636 176.260 174.700 -0.126 0.000 1.076 263 T CA 1.370 63.392 62.100 -0.129 0.000 1.135 263 T CB -0.281 68.535 68.868 -0.087 0.000 0.890 263 T HN 0.390 nan 8.240 nan 0.000 0.480 264 S N -0.293 115.308 115.700 -0.165 0.000 2.539 264 S HA 0.406 4.878 4.470 0.003 0.000 0.221 264 S C 0.631 175.176 174.600 -0.091 0.000 0.987 264 S CA -0.457 57.670 58.200 -0.122 0.000 0.929 264 S CB 0.269 63.379 63.200 -0.149 0.000 0.832 264 S HN 0.364 nan 8.310 nan 0.000 0.492 265 S N 1.233 116.871 115.700 -0.103 0.000 2.779 265 S HA 0.415 4.887 4.470 0.003 0.000 0.293 265 S C 0.224 174.773 174.600 -0.085 0.000 1.150 265 S CA -0.730 57.422 58.200 -0.081 0.000 1.057 265 S CB 0.627 63.782 63.200 -0.076 0.000 1.021 265 S HN 0.204 nan 8.310 nan 0.000 0.485 266 N N 3.235 121.896 118.700 -0.066 0.000 2.244 266 N HA -0.107 4.635 4.740 0.003 0.000 0.183 266 N C 1.514 177.008 175.510 -0.027 0.000 1.016 266 N CA 0.990 53.999 53.050 -0.069 0.000 0.866 266 N CB -0.024 38.434 38.487 -0.048 0.000 0.980 266 N HN 0.834 nan 8.380 nan 0.000 0.430 267 E N 0.728 120.920 120.200 -0.013 0.000 2.047 267 E HA -0.095 4.257 4.350 0.003 0.000 0.191 267 E C 1.778 178.382 176.600 0.008 0.000 0.987 267 E CA 0.816 57.221 56.400 0.009 0.000 0.799 267 E CB 0.252 29.953 29.700 0.001 0.000 0.752 267 E HN 0.003 nan 8.360 nan 0.000 0.449 268 V N 1.492 121.393 119.914 -0.022 0.000 2.358 268 V HA -0.273 3.849 4.120 0.003 0.000 0.246 268 V C 2.495 178.575 176.094 -0.024 0.000 1.047 268 V CA 1.938 64.221 62.300 -0.028 0.000 1.035 268 V CB -0.531 31.256 31.823 -0.060 0.000 0.658 268 V HN 0.442 nan 8.190 nan 0.000 0.452 269 M N 0.826 120.391 119.600 -0.059 0.000 2.080 269 M HA -0.159 4.323 4.480 0.003 0.000 0.260 269 M C 2.082 178.442 176.300 0.101 0.000 1.068 269 M CA 2.572 57.835 55.300 -0.061 0.000 1.109 269 M CB -0.687 31.816 32.600 -0.161 0.000 1.342 269 M HN 0.399 nan 8.290 nan 0.000 0.405 270 G N 0.215 109.113 108.800 0.162 0.000 2.422 270 G HA2 -0.296 3.666 3.960 0.003 0.000 0.218 270 G HA3 -0.296 3.666 3.960 0.003 0.000 0.218 270 G C 1.225 176.267 174.900 0.237 0.000 1.146 270 G CA 1.084 46.390 45.100 0.343 0.000 0.769 270 G HN 0.786 nan 8.290 nan 0.000 0.547 271 Q N -0.050 119.828 119.800 0.129 0.000 2.079 271 Q HA 0.022 4.364 4.340 0.003 0.000 0.200 271 Q C 2.508 178.560 176.000 0.086 0.000 0.974 271 Q CA 1.115 56.969 55.803 0.085 0.000 0.840 271 Q CB -0.350 28.415 28.738 0.045 0.000 0.898 271 Q HN 0.382 nan 8.270 nan 0.000 0.430 272 R N -0.495 120.060 120.500 0.091 0.000 2.066 272 R HA -0.140 4.201 4.340 0.003 0.000 0.232 272 R C 2.225 178.602 176.300 0.128 0.000 1.131 272 R CA 1.604 57.752 56.100 0.081 0.000 0.955 272 R CB -0.514 29.815 30.300 0.048 0.000 0.851 272 R HN 0.356 nan 8.270 nan 0.000 0.432 273 Y N 1.690 122.032 120.300 0.070 0.000 2.181 273 Y HA -0.218 4.334 4.550 0.003 0.000 0.288 273 Y C 2.524 178.449 175.900 0.042 0.000 1.146 273 Y CA 1.565 59.717 58.100 0.088 0.000 1.164 273 Y CB -0.155 38.448 38.460 0.239 0.000 0.982 273 Y HN -0.120 nan 8.280 nan 0.000 0.515 274 R N 0.266 120.799 120.500 0.055 0.000 2.091 274 R HA -0.200 4.142 4.340 0.003 0.000 0.238 274 R C 2.309 178.551 176.300 -0.097 0.000 1.136 274 R CA 1.453 57.512 56.100 -0.069 0.000 0.959 274 R CB -0.579 29.732 30.300 0.017 0.000 0.856 274 R HN 0.462 nan 8.270 nan 0.000 0.437 275 A N 0.579 123.378 122.820 -0.035 0.000 1.873 275 A HA -0.067 4.255 4.320 0.003 0.000 0.215 275 A C 2.350 179.924 177.584 -0.017 0.000 1.186 275 A CA 1.610 53.636 52.037 -0.017 0.000 0.616 275 A CB -0.764 18.243 19.000 0.013 0.000 0.823 275 A HN 0.537 nan 8.150 nan 0.000 0.442 276 A N -1.088 121.716 122.820 -0.026 0.000 1.930 276 A HA -0.072 4.250 4.320 0.003 0.000 0.217 276 A C 2.160 179.720 177.584 -0.039 0.000 1.175 276 A CA 1.839 53.891 52.037 0.025 0.000 0.627 276 A CB -0.453 18.540 19.000 -0.011 0.000 0.815 276 A HN 0.414 nan 8.150 nan 0.000 0.443 277 M N -0.361 119.091 119.600 -0.247 0.000 2.159 277 M HA -0.091 4.391 4.480 0.003 0.000 0.263 277 M C 2.481 178.717 176.300 -0.107 0.000 1.063 277 M CA 1.471 56.612 55.300 -0.266 0.000 1.110 277 M CB -1.444 30.860 32.600 -0.494 0.000 1.374 277 M HN 0.494 nan 8.290 nan 0.000 0.411 278 A N 0.158 122.928 122.820 -0.084 0.000 1.933 278 A HA -0.214 4.107 4.320 0.003 0.000 0.218 278 A C 2.308 179.888 177.584 -0.006 0.000 1.175 278 A CA 2.051 54.060 52.037 -0.046 0.000 0.628 278 A CB -0.624 18.350 19.000 -0.044 0.000 0.814 278 A HN 0.512 nan 8.150 nan 0.000 0.444 279 K N -0.867 119.555 120.400 0.037 0.000 2.026 279 K HA -0.110 4.212 4.320 0.003 0.000 0.208 279 K C 2.127 178.800 176.600 0.123 0.000 1.048 279 K CA 1.727 58.052 56.287 0.063 0.000 0.929 279 K CB -0.270 32.296 32.500 0.111 0.000 0.713 279 K HN 0.455 nan 8.250 nan 0.000 0.439 280 M N 1.026 120.778 119.600 0.254 0.000 2.213 280 M HA -0.165 4.317 4.480 0.003 0.000 0.263 280 M C 1.906 178.286 176.300 0.134 0.000 1.062 280 M CA 2.055 57.539 55.300 0.306 0.000 1.105 280 M CB -0.112 32.625 32.600 0.228 0.000 1.385 280 M HN 0.308 nan 8.290 nan 0.000 0.417 281 S N -0.437 115.298 115.700 0.058 0.000 2.474 281 S HA -0.063 4.408 4.470 0.003 0.000 0.235 281 S C 1.215 175.817 174.600 0.003 0.000 0.997 281 S CA 0.943 59.154 58.200 0.019 0.000 0.949 281 S CB -0.912 62.274 63.200 -0.023 0.000 0.766 281 S HN 0.563 nan 8.310 nan 0.000 0.517 282 V N -1.791 118.134 119.914 0.017 0.000 3.214 282 V HA 0.519 4.640 4.120 0.003 0.000 0.330 282 V C 0.111 176.243 176.094 0.063 0.000 1.403 282 V CA -0.844 61.492 62.300 0.060 0.000 1.143 282 V CB -0.706 31.128 31.823 0.019 0.000 1.098 282 V HN 0.224 nan 8.190 nan 0.000 0.463 283 L N 3.342 124.527 121.223 -0.064 0.000 2.513 283 L HA 0.585 4.926 4.340 0.003 0.000 0.272 283 L C 1.487 178.037 176.870 -0.534 0.000 1.187 283 L CA 1.965 56.533 54.840 -0.453 0.000 0.895 283 L CB 0.096 41.895 42.059 -0.435 0.000 1.147 283 L HN 0.665 nan 8.230 nan 0.000 0.483 284 G N 2.285 110.559 108.800 -0.876 0.000 2.176 284 G HA2 -0.269 3.693 3.960 0.003 0.000 0.253 284 G HA3 -0.269 3.693 3.960 0.003 0.000 0.253 284 G C 0.031 174.464 174.900 -0.779 0.000 0.979 284 G CA -0.007 44.713 45.100 -0.633 0.000 0.641 284 G HN 0.408 nan 8.290 nan 0.000 0.530 285 F N -0.207 119.667 119.950 -0.126 0.000 2.629 285 F HA 0.628 5.156 4.527 0.003 0.000 0.316 285 F C -0.377 175.387 175.800 -0.060 0.000 1.081 285 F CA -1.086 56.878 58.000 -0.060 0.000 0.954 285 F CB 1.720 40.685 39.000 -0.058 0.000 1.337 285 F HN -0.051 nan 8.300 nan 0.000 0.474 286 D N 0.679 121.176 120.400 0.163 0.000 2.373 286 D HA 0.240 4.882 4.640 0.003 0.000 0.227 286 D C 0.941 177.285 176.300 0.073 0.000 1.091 286 D CA -0.610 53.437 54.000 0.077 0.000 0.840 286 D CB 0.953 41.784 40.800 0.051 0.000 1.060 286 D HN 0.617 nan 8.370 nan 0.000 0.502 287 R N 2.971 123.491 120.500 0.033 0.000 2.193 287 R HA -0.074 4.267 4.340 0.003 0.000 0.229 287 R C 0.607 176.897 176.300 -0.017 0.000 1.110 287 R CA 1.117 57.214 56.100 -0.006 0.000 0.988 287 R CB -0.491 29.793 30.300 -0.028 0.000 0.871 287 R HN 0.351 nan 8.270 nan 0.000 0.458 288 N N 0.751 119.449 118.700 -0.003 0.000 2.512 288 N HA -0.023 4.718 4.740 0.003 0.000 0.183 288 N C 1.227 176.735 175.510 -0.003 0.000 1.073 288 N CA 0.566 53.612 53.050 -0.007 0.000 0.911 288 N CB 0.152 38.638 38.487 -0.002 0.000 0.964 288 N HN 0.383 nan 8.380 nan 0.000 0.447 289 A N 0.342 123.168 122.820 0.010 0.000 2.275 289 A HA 0.204 4.526 4.320 0.003 0.000 0.212 289 A C 0.582 178.162 177.584 -0.007 0.000 1.201 289 A CA 0.029 52.075 52.037 0.016 0.000 0.843 289 A CB 0.116 19.145 19.000 0.049 0.000 0.873 289 A HN 0.087 nan 8.150 nan 0.000 0.492 290 L N -0.665 120.534 121.223 -0.040 0.000 2.358 290 L HA 0.423 4.764 4.340 0.003 0.000 0.268 290 L C -0.052 176.755 176.870 -0.105 0.000 1.032 290 L CA -0.644 54.140 54.840 -0.094 0.000 0.805 290 L CB 1.630 43.599 42.059 -0.149 0.000 1.253 290 L HN -0.085 nan 8.230 nan 0.000 0.452 291 T N -0.160 114.313 114.554 -0.135 0.000 2.795 291 T HA 0.137 4.488 4.350 0.003 0.000 0.282 291 T C -0.565 174.021 174.700 -0.191 0.000 0.980 291 T CA -0.363 61.665 62.100 -0.119 0.000 1.012 291 T CB 1.118 69.941 68.868 -0.074 0.000 0.936 291 T HN 0.404 nan 8.240 nan 0.000 0.457 292 D N 1.710 122.026 120.400 -0.141 0.000 2.325 292 D HA 0.154 4.795 4.640 0.003 0.000 0.251 292 D C -0.263 175.959 176.300 -0.130 0.000 1.196 292 D CA -0.535 53.370 54.000 -0.159 0.000 0.866 292 D CB 0.426 41.170 40.800 -0.092 0.000 1.101 292 D HN 0.488 nan 8.370 nan 0.000 0.476 293 c N 3.195 121.681 118.600 -0.189 0.000 2.660 293 c HA 0.184 4.756 4.570 0.003 0.000 0.265 293 c C 1.969 176.108 174.090 0.081 0.000 1.573 293 c CA -0.425 55.880 56.329 -0.040 0.000 1.751 293 c CB -1.160 41.327 42.510 -0.039 0.000 3.033 293 c HN 0.588 nan 8.230 nan 0.000 0.511 294 S N 1.930 117.650 115.700 0.034 0.000 2.419 294 S HA -0.169 4.302 4.470 0.003 0.000 0.233 294 S C 1.529 176.167 174.600 0.063 0.000 1.016 294 S CA 2.005 60.246 58.200 0.067 0.000 0.974 294 S CB -0.247 62.965 63.200 0.019 0.000 0.786 294 S HN 0.920 nan 8.310 nan 0.000 0.492 295 D N 1.138 121.577 120.400 0.065 0.000 2.351 295 D HA -0.065 4.576 4.640 0.003 0.000 0.216 295 D C 1.350 177.710 176.300 0.100 0.000 0.968 295 D CA 0.352 54.404 54.000 0.087 0.000 0.899 295 D CB -0.391 40.478 40.800 0.115 0.000 0.907 295 D HN 0.273 nan 8.370 nan 0.000 0.514 296 V N 0.567 120.499 119.914 0.030 0.000 2.667 296 V HA -0.062 4.060 4.120 0.003 0.000 0.252 296 V C 1.058 177.151 176.094 -0.002 0.000 1.065 296 V CA 0.468 62.700 62.300 -0.113 0.000 1.083 296 V CB -0.491 31.163 31.823 -0.282 0.000 0.692 296 V HN 0.277 nan 8.190 nan 0.000 0.468 297 I N 3.479 124.043 120.570 -0.010 0.000 2.517 297 I HA 0.197 4.369 4.170 0.003 0.000 0.285 297 I C -1.758 174.339 176.117 -0.034 0.000 1.106 297 I CA -2.643 58.608 61.300 -0.083 0.000 1.402 297 I CB 0.137 38.071 38.000 -0.109 0.000 1.399 297 I HN 0.182 nan 8.210 nan 0.000 0.535 298 P HA 0.161 nan 4.420 nan 0.000 0.274 298 P C -0.315 176.965 177.300 -0.033 0.000 1.237 298 P CA -0.406 62.689 63.100 -0.009 0.000 0.793 298 P CB 0.772 32.471 31.700 -0.001 0.000 0.977 299 S N 0.057 115.748 115.700 -0.015 0.000 2.580 299 S HA 0.456 4.927 4.470 0.003 0.000 0.274 299 S C 0.482 175.062 174.600 -0.033 0.000 1.329 299 S CA -0.409 57.778 58.200 -0.022 0.000 1.036 299 S CB 0.427 63.624 63.200 -0.006 0.000 0.919 299 S HN 0.677 nan 8.310 nan 0.000 0.515 300 A N 1.990 124.785 122.820 -0.041 0.000 2.271 300 A HA 0.613 4.935 4.320 0.003 0.000 0.288 300 A C 0.134 177.705 177.584 -0.022 0.000 1.094 300 A CA -0.605 51.405 52.037 -0.045 0.000 0.828 300 A CB 0.432 19.398 19.000 -0.057 0.000 1.091 300 A HN 0.679 nan 8.150 nan 0.000 0.493 301 V N 1.283 121.186 119.914 -0.019 0.000 2.775 301 V HA 0.324 4.446 4.120 0.003 0.000 0.299 301 V C 0.688 176.782 176.094 0.001 0.000 1.062 301 V CA -0.105 62.191 62.300 -0.008 0.000 1.063 301 V CB 1.191 33.009 31.823 -0.009 0.000 0.994 301 V HN 0.947 nan 8.190 nan 0.000 0.483 302 S N 4.676 120.380 115.700 0.006 0.000 2.576 302 S HA 0.169 4.640 4.470 0.003 0.000 0.276 302 S C -0.019 174.590 174.600 0.014 0.000 1.339 302 S CA -0.183 58.025 58.200 0.014 0.000 1.039 302 S CB 0.408 63.616 63.200 0.012 0.000 0.902 302 S HN 0.907 nan 8.310 nan 0.000 0.516 303 N N 1.000 119.713 118.700 0.021 0.000 2.422 303 N HA 0.228 4.969 4.740 0.003 0.000 0.266 303 N C -0.227 175.289 175.510 0.010 0.000 1.007 303 N CA -0.340 52.720 53.050 0.016 0.000 0.941 303 N CB 0.321 38.821 38.487 0.022 0.000 1.115 303 N HN 0.547 nan 8.380 nan 0.000 0.492 304 N N 1.413 120.117 118.700 0.005 0.000 2.236 304 N HA 0.210 4.952 4.740 0.003 0.000 0.196 304 N C -0.395 175.115 175.510 0.001 0.000 1.114 304 N CA -0.345 52.706 53.050 0.003 0.000 0.859 304 N CB 0.618 39.107 38.487 0.002 0.000 0.982 304 N HN 0.549 nan 8.380 nan 0.000 0.493 305 A N 0.966 123.786 122.820 0.000 0.000 2.401 305 A HA 0.657 4.979 4.320 0.003 0.000 0.259 305 A C 0.426 178.009 177.584 -0.002 0.000 1.103 305 A CA -0.471 51.566 52.037 -0.001 0.000 0.789 305 A CB 0.250 19.250 19.000 -0.001 0.000 1.035 305 A HN 0.237 nan 8.150 nan 0.000 0.491 306 A N 3.472 126.292 122.820 -0.001 0.000 2.304 306 A HA 0.642 4.963 4.320 0.003 0.000 0.271 306 A C -2.249 175.336 177.584 0.002 0.000 1.091 306 A CA -1.364 50.671 52.037 -0.002 0.000 0.812 306 A CB -0.579 18.421 19.000 -0.000 0.000 1.056 306 A HN 0.672 nan 8.150 nan 0.000 0.489 307 P HA 0.314 nan 4.420 nan 0.000 0.266 307 P C -0.732 176.587 177.300 0.032 0.000 1.195 307 P CA 0.147 63.256 63.100 0.015 0.000 0.768 307 P CB 0.588 32.292 31.700 0.006 0.000 0.838 308 V N 0.227 120.170 119.914 0.048 0.000 3.114 308 V HA 0.536 4.658 4.120 0.003 0.000 0.308 308 V C -0.535 175.609 176.094 0.082 0.000 1.168 308 V CA -1.019 61.314 62.300 0.055 0.000 1.015 308 V CB 2.182 34.026 31.823 0.034 0.000 1.050 308 V HN 0.262 nan 8.190 nan 0.000 0.433 309 I N 4.532 125.152 120.570 0.084 0.000 2.304 309 I HA 0.417 4.588 4.170 0.003 0.000 0.291 309 I C -2.109 174.052 176.117 0.074 0.000 1.018 309 I CA -1.747 59.612 61.300 0.097 0.000 1.260 309 I CB 2.049 40.098 38.000 0.083 0.000 1.390 309 I HN 0.557 nan 8.210 nan 0.000 0.475 310 P HA 0.112 nan 4.420 nan 0.000 0.276 310 P C 0.516 177.807 177.300 -0.015 0.000 1.252 310 P CA 0.017 63.122 63.100 0.008 0.000 0.802 310 P CB 0.803 32.474 31.700 -0.049 0.000 1.035 311 G N 0.111 108.855 108.800 -0.094 0.000 2.422 311 G HA2 -0.112 3.850 3.960 0.003 0.000 0.301 311 G HA3 -0.112 3.850 3.960 0.003 0.000 0.301 311 G C 0.935 175.820 174.900 -0.026 0.000 0.981 311 G CA 0.966 46.010 45.100 -0.094 0.000 0.994 311 G HN 1.061 nan 8.290 nan 0.000 0.514 312 G N -2.071 106.724 108.800 -0.008 0.000 2.199 312 G HA2 -0.247 3.714 3.960 0.003 0.000 0.254 312 G HA3 -0.247 3.714 3.960 0.003 0.000 0.254 312 G C 0.645 175.556 174.900 0.017 0.000 0.982 312 G CA 0.506 45.608 45.100 0.003 0.000 0.632 312 G HN 1.234 nan 8.290 nan 0.000 0.529 313 L N 1.121 122.366 121.223 0.037 0.000 2.472 313 L HA 0.600 4.942 4.340 0.003 0.000 0.260 313 L C 1.388 178.269 176.870 0.019 0.000 1.209 313 L CA 0.528 55.390 54.840 0.036 0.000 0.817 313 L CB 0.715 42.816 42.059 0.070 0.000 1.106 313 L HN 0.515 nan 8.230 nan 0.000 0.479 314 T N -3.214 111.339 114.554 -0.003 0.000 2.693 314 T HA 0.317 4.669 4.350 0.003 0.000 0.278 314 T C 0.794 175.464 174.700 -0.048 0.000 0.994 314 T CA -0.728 61.366 62.100 -0.010 0.000 1.033 314 T CB 1.042 69.903 68.868 -0.011 0.000 1.342 314 T HN 0.122 nan 8.240 nan 0.000 0.538 315 V N 1.427 121.309 119.914 -0.054 0.000 2.594 315 V HA -0.095 4.027 4.120 0.003 0.000 0.253 315 V C 2.128 178.130 176.094 -0.154 0.000 1.069 315 V CA 1.939 64.159 62.300 -0.134 0.000 1.082 315 V CB -0.904 30.879 31.823 -0.066 0.000 0.680 315 V HN 0.815 nan 8.190 nan 0.000 0.469 316 D N 0.240 120.587 120.400 -0.089 0.000 2.264 316 D HA -0.136 4.506 4.640 0.003 0.000 0.208 316 D C 1.485 177.730 176.300 -0.093 0.000 0.966 316 D CA 1.082 55.034 54.000 -0.080 0.000 0.864 316 D CB -0.153 40.617 40.800 -0.048 0.000 0.933 316 D HN 0.517 nan 8.370 nan 0.000 0.499 317 D N 0.677 121.020 120.400 -0.095 0.000 2.349 317 D HA 0.031 4.673 4.640 0.003 0.000 0.215 317 D C 1.095 177.314 176.300 -0.136 0.000 1.016 317 D CA -0.030 53.915 54.000 -0.091 0.000 0.870 317 D CB 0.735 41.501 40.800 -0.056 0.000 0.917 317 D HN 0.340 nan 8.370 nan 0.000 0.524 318 I N -0.693 119.749 120.570 -0.214 0.000 2.385 318 I HA 0.189 4.361 4.170 0.003 0.000 0.294 318 I C -0.110 175.863 176.117 -0.240 0.000 0.988 318 I CA -0.610 60.526 61.300 -0.273 0.000 1.265 318 I CB 1.347 39.037 38.000 -0.517 0.000 1.388 318 I HN -0.300 nan 8.210 nan 0.000 0.480 319 E N 5.941 126.032 120.200 -0.182 0.000 1.802 319 E HA 0.201 4.552 4.350 0.003 0.000 0.265 319 E C -0.693 175.834 176.600 -0.121 0.000 1.168 319 E CA -0.471 55.846 56.400 -0.138 0.000 1.033 319 E CB 0.519 30.146 29.700 -0.122 0.000 1.095 319 E HN 0.537 nan 8.360 nan 0.000 0.436 320 V N 2.444 122.287 119.914 -0.119 0.000 2.493 320 V HA -0.098 4.024 4.120 0.003 0.000 0.292 320 V C 0.969 177.058 176.094 -0.008 0.000 1.016 320 V CA 0.792 63.072 62.300 -0.034 0.000 1.097 320 V CB 1.069 32.891 31.823 -0.001 0.000 0.947 320 V HN 0.598 nan 8.190 nan 0.000 0.479 321 S N 2.060 117.771 115.700 0.019 0.000 2.603 321 S HA 0.083 4.555 4.470 0.003 0.000 0.232 321 S C 0.344 174.958 174.600 0.025 0.000 1.016 321 S CA -0.190 58.009 58.200 -0.002 0.000 0.976 321 S CB 0.569 63.742 63.200 -0.045 0.000 0.921 321 S HN 0.817 nan 8.310 nan 0.000 0.516 322 c N 5.749 124.385 118.600 0.061 0.000 2.225 322 c HA 0.467 5.038 4.570 0.003 0.000 0.328 322 c C -1.129 172.988 174.090 0.045 0.000 1.187 322 c CA -2.072 54.290 56.329 0.055 0.000 1.665 322 c CB 0.415 42.968 42.510 0.072 0.000 2.253 322 c HN 0.306 nan 8.230 nan 0.000 0.497 323 P HA -0.068 nan 4.420 nan 0.000 0.229 323 P C 1.117 178.431 177.300 0.022 0.000 1.160 323 P CA 1.344 64.457 63.100 0.022 0.000 0.777 323 P CB 0.143 31.851 31.700 0.013 0.000 0.814 324 S N -0.948 114.766 115.700 0.023 0.000 2.456 324 S HA 0.034 4.506 4.470 0.003 0.000 0.224 324 S C 0.817 175.427 174.600 0.018 0.000 1.035 324 S CA -0.177 58.034 58.200 0.018 0.000 0.940 324 S CB -0.419 62.790 63.200 0.015 0.000 0.799 324 S HN 0.221 nan 8.310 nan 0.000 0.508 325 E N 2.842 123.055 120.200 0.023 0.000 2.199 325 E HA 0.468 4.820 4.350 0.003 0.000 0.269 325 E C -3.081 173.540 176.600 0.034 0.000 0.899 325 E CA -2.750 53.660 56.400 0.016 0.000 0.772 325 E CB 1.305 31.004 29.700 -0.002 0.000 1.155 325 E HN 0.135 nan 8.360 nan 0.000 0.408 326 P HA 0.040 nan 4.420 nan 0.000 0.272 326 P C -0.462 176.883 177.300 0.074 0.000 1.223 326 P CA -0.338 62.802 63.100 0.067 0.000 0.784 326 P CB 0.497 32.226 31.700 0.048 0.000 0.923 327 F N 4.454 124.406 119.950 0.003 0.000 2.572 327 F HA 0.157 4.686 4.527 0.004 0.000 0.370 327 F C -1.377 174.425 175.800 0.003 0.000 1.103 327 F CA -1.530 56.474 58.000 0.006 0.000 1.286 327 F CB -0.146 38.858 39.000 0.007 0.000 1.105 327 F HN 0.263 nan 8.300 nan 0.000 0.583 328 P HA -0.028 nan 4.420 nan 0.000 0.269 328 P C -1.132 176.102 177.300 -0.110 0.000 1.215 328 P CA -0.164 62.743 63.100 -0.322 0.000 0.780 328 P CB 0.580 32.039 31.700 -0.402 0.000 0.898 329 E N 1.459 121.641 120.200 -0.030 0.000 2.029 329 E HA 0.237 4.589 4.350 0.003 0.000 0.276 329 E C -0.301 176.317 176.600 0.030 0.000 1.163 329 E CA 0.166 56.588 56.400 0.036 0.000 0.909 329 E CB -0.649 29.063 29.700 0.019 0.000 1.046 329 E HN 0.310 nan 8.360 nan 0.000 0.406 330 I N 2.480 123.104 120.570 0.089 0.000 2.525 330 I HA 0.437 4.609 4.170 0.003 0.000 0.301 330 I C 0.305 176.467 176.117 0.075 0.000 0.992 330 I CA -1.247 60.101 61.300 0.080 0.000 1.162 330 I CB 1.770 39.861 38.000 0.151 0.000 1.332 330 I HN 0.469 nan 8.210 nan 0.000 0.458 331 A N 3.523 126.373 122.820 0.050 0.000 2.445 331 A HA 0.482 4.804 4.320 0.003 0.000 0.242 331 A C 0.228 177.840 177.584 0.045 0.000 1.075 331 A CA -0.121 51.939 52.037 0.039 0.000 0.777 331 A CB 0.033 19.048 19.000 0.025 0.000 1.013 331 A HN 0.758 nan 8.150 nan 0.000 0.493 332 T N -0.885 113.690 114.554 0.035 0.000 2.952 332 T HA 0.739 5.091 4.350 0.003 0.000 0.286 332 T C -0.148 174.563 174.700 0.017 0.000 1.024 332 T CA -0.113 62.006 62.100 0.031 0.000 1.029 332 T CB 1.685 70.569 68.868 0.027 0.000 1.094 332 T HN 1.467 nan 8.240 nan 0.000 0.515 333 A N 1.023 123.849 122.820 0.010 0.000 2.317 333 A HA 0.622 4.944 4.320 0.003 0.000 0.327 333 A C 0.408 177.987 177.584 -0.008 0.000 1.178 333 A CA -0.917 51.118 52.037 -0.003 0.000 0.817 333 A CB 0.878 19.869 19.000 -0.015 0.000 1.189 333 A HN 0.773 nan 8.150 nan 0.000 0.489 334 S N 1.749 117.443 115.700 -0.009 0.000 4.183 334 S HA 0.484 4.956 4.470 0.003 0.000 0.195 334 S C 0.558 175.148 174.600 -0.017 0.000 1.421 334 S CA 0.310 58.504 58.200 -0.010 0.000 0.920 334 S CB -0.400 62.796 63.200 -0.007 0.000 1.525 334 S HN 1.180 nan 8.310 nan 0.000 0.447 335 G N 2.128 110.914 108.800 -0.023 0.000 2.721 335 G HA2 0.673 4.635 3.960 0.003 0.000 0.296 335 G HA3 0.673 4.635 3.960 0.003 0.000 0.296 335 G C -3.247 171.632 174.900 -0.034 0.000 1.383 335 G CA -1.190 43.891 45.100 -0.031 0.000 0.788 335 G HN 0.223 nan 8.290 nan 0.000 0.500 336 P HA 0.354 nan 4.420 nan 0.000 0.276 336 P C -0.483 176.778 177.300 -0.066 0.000 1.252 336 P CA -0.609 62.469 63.100 -0.037 0.000 0.802 336 P CB 1.239 32.921 31.700 -0.030 0.000 1.035 337 L N 3.471 124.663 121.223 -0.052 0.000 2.534 337 L HA 0.149 4.491 4.340 0.003 0.000 0.271 337 L C -1.610 175.163 176.870 -0.162 0.000 1.178 337 L CA -1.015 53.775 54.840 -0.083 0.000 0.907 337 L CB -0.862 41.209 42.059 0.021 0.000 1.164 337 L HN 0.345 nan 8.230 nan 0.000 0.482 338 P HA 0.081 nan 4.420 nan 0.000 0.272 338 P C -1.062 176.121 177.300 -0.194 0.000 1.240 338 P CA -0.486 62.416 63.100 -0.329 0.000 0.791 338 P CB 0.964 32.350 31.700 -0.522 0.000 0.978 339 S N 0.566 116.213 115.700 -0.087 0.000 2.605 339 S HA 0.485 4.957 4.470 0.003 0.000 0.308 339 S C -0.440 174.168 174.600 0.014 0.000 1.113 339 S CA -0.776 57.429 58.200 0.009 0.000 1.049 339 S CB -0.036 63.174 63.200 0.016 0.000 1.001 339 S HN 0.250 nan 8.310 nan 0.000 0.480 340 L N 3.887 125.152 121.223 0.070 0.000 2.312 340 L HA 0.630 4.971 4.340 0.003 0.000 0.281 340 L C 0.762 177.667 176.870 0.058 0.000 1.070 340 L CA -0.779 54.100 54.840 0.066 0.000 0.805 340 L CB 1.124 43.255 42.059 0.121 0.000 1.174 340 L HN 0.697 nan 8.230 nan 0.000 0.434 341 A N 5.296 128.139 122.820 0.038 0.000 2.332 341 A HA 0.571 4.893 4.320 0.003 0.000 0.258 341 A C -2.142 175.464 177.584 0.038 0.000 1.087 341 A CA -1.212 50.847 52.037 0.036 0.000 0.802 341 A CB -0.328 18.686 19.000 0.023 0.000 1.042 341 A HN 0.530 nan 8.150 nan 0.000 0.489 342 P HA 0.219 nan 4.420 nan 0.000 0.268 342 P C -0.153 177.148 177.300 0.001 0.000 1.208 342 P CA 0.227 63.341 63.100 0.024 0.000 0.777 342 P CB 0.440 32.171 31.700 0.052 0.000 0.875 343 A N 4.626 127.426 122.820 -0.034 0.000 2.462 343 A HA 0.379 4.700 4.320 0.003 0.000 0.243 343 A C -1.613 175.946 177.584 -0.041 0.000 1.076 343 A CA -0.910 51.101 52.037 -0.044 0.000 0.773 343 A CB -1.188 17.764 19.000 -0.080 0.000 1.010 343 A HN 0.469 nan 8.150 nan 0.000 0.493 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 344 P CB 0.000 31.694 31.700 -0.011 0.000 0.726