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 2vtv_1_B DATA FIRST_RESID 1 DATA SEQUENCE LTcGTNSGFV cKGTQTQYAG GFAPGVGYGG FGGGSCTATK TPVIFIHGNG DATA SEQUENCE DNAISFDMPP GNVSGYGTPA RSVYAELKAR GYNDCEIFGV TYLSSSEQGS DATA SEQUENCE AQYNYHSSTK YAIIKTFIDK VKAYTGKSQV DIVAHSMGVS MSLATLQYYN DATA SEQUENCE NWTSVRKFIN LAGGIRGLYS cYYTGYANAA APTcGSQNYY NSYTFGFFPE DATA SEQUENCE GWYYGVWVSN PWTGSGSTNS MRDMPAKRTA VSFYTLSAGF KDQVGcATAS DATA SEQUENCE FWAGcDSAAK FASTTSNVKA QINVGAGSNA TQADYDWADG MPXXAGGGDT DATA SEQUENCE TNGVGHFRTK TNTGAIIQRM LLTTcTGLDc AAEYTTGPKA AY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.542 176.870 -0.547 0.000 1.165 1 L CA 0.000 54.457 54.840 -0.639 0.000 0.813 1 L CB 0.000 41.267 42.059 -1.321 0.000 0.961 2 T N 1.699 116.067 114.554 -0.310 0.000 4.025 2 T HA -0.155 4.195 4.350 0.000 0.000 0.370 2 T C 0.708 175.291 174.700 -0.194 0.000 0.759 2 T CA 0.462 62.443 62.100 -0.199 0.000 2.034 2 T CB -1.967 66.826 68.868 -0.125 0.000 1.813 2 T HN 1.022 nan 8.240 nan 0.000 0.895 3 c N 1.133 119.629 118.600 -0.173 0.000 2.413 3 c HA 0.332 4.902 4.570 0.000 0.000 0.277 3 c C 2.533 176.567 174.090 -0.093 0.000 1.265 3 c CA 2.266 58.514 56.329 -0.134 0.000 1.752 3 c CB -1.703 40.738 42.510 -0.115 0.000 1.998 3 c HN 2.073 nan 8.230 nan 0.000 0.489 4 G N -0.013 108.739 108.800 -0.080 0.000 2.539 4 G HA2 -0.201 3.759 3.960 0.000 0.000 0.256 4 G HA3 -0.201 3.759 3.960 0.000 0.000 0.256 4 G C 0.126 174.994 174.900 -0.053 0.000 1.233 4 G CA 0.709 45.773 45.100 -0.059 0.000 0.936 4 G HN 1.355 nan 8.290 nan 0.000 0.571 5 T N -0.936 113.591 114.554 -0.045 0.000 2.828 5 T HA 0.542 4.892 4.350 0.000 0.000 0.290 5 T C 0.225 174.898 174.700 -0.044 0.000 1.019 5 T CA 0.527 62.602 62.100 -0.042 0.000 1.031 5 T CB 1.476 70.323 68.868 -0.035 0.000 1.001 5 T HN 1.918 nan 8.240 nan 0.000 0.531 6 N N -1.695 116.977 118.700 -0.046 0.000 2.357 6 N HA 0.403 5.143 4.740 0.000 0.000 0.284 6 N C 0.416 175.902 175.510 -0.041 0.000 1.236 6 N CA -0.509 52.513 53.050 -0.046 0.000 0.774 6 N CB 1.678 40.129 38.487 -0.061 0.000 1.534 6 N HN 0.557 nan 8.380 nan 0.000 0.478 7 S N -0.663 115.021 115.700 -0.027 0.000 2.593 7 S HA 0.319 4.789 4.470 0.000 0.000 0.217 7 S C 1.411 176.006 174.600 -0.007 0.000 0.966 7 S CA 0.445 58.645 58.200 -0.001 0.000 0.914 7 S CB -0.890 62.328 63.200 0.030 0.000 0.776 7 S HN 1.467 nan 8.310 nan 0.000 0.523 8 G N 0.446 109.187 108.800 -0.099 0.000 2.284 8 G HA2 -0.263 3.697 3.960 0.000 0.000 0.230 8 G HA3 -0.263 3.697 3.960 0.000 0.000 0.230 8 G C 0.458 175.055 174.900 -0.506 0.000 1.021 8 G CA 0.334 45.268 45.100 -0.277 0.000 0.619 8 G HN 0.570 nan 8.290 nan 0.000 0.510 9 F N 0.245 120.073 119.950 -0.203 0.000 2.581 9 F HA 0.512 5.039 4.527 0.000 0.000 0.278 9 F C 1.153 176.778 175.800 -0.292 0.000 1.000 9 F CA 0.713 58.492 58.000 -0.369 0.000 1.230 9 F CB 0.901 39.476 39.000 -0.709 0.000 1.008 9 F HN 0.483 nan 8.300 nan 0.000 0.695 10 V N -2.318 117.592 119.914 -0.006 0.000 2.914 10 V HA 0.540 4.660 4.120 0.000 0.000 0.314 10 V C -0.469 175.625 176.094 0.001 0.000 1.084 10 V CA -1.671 60.642 62.300 0.020 0.000 0.963 10 V CB 1.176 33.012 31.823 0.022 0.000 1.025 10 V HN 0.041 nan 8.190 nan 0.000 0.432 11 c N 3.309 121.913 118.600 0.008 0.000 2.593 11 c HA 0.428 4.998 4.570 0.000 0.000 0.409 11 c C 1.453 175.529 174.090 -0.025 0.000 1.304 11 c CA -0.131 56.185 56.329 -0.021 0.000 2.007 11 c CB 0.148 42.638 42.510 -0.032 0.000 2.614 11 c HN 1.062 nan 8.230 nan 0.000 0.585 12 K N 1.299 121.679 120.400 -0.034 0.000 2.374 12 K HA 0.170 4.490 4.320 0.000 0.000 0.202 12 K C 1.178 177.757 176.600 -0.037 0.000 1.040 12 K CA -0.111 56.156 56.287 -0.033 0.000 1.085 12 K CB 0.564 33.047 32.500 -0.029 0.000 0.873 12 K HN 0.901 nan 8.250 nan 0.000 0.539 13 G N 0.729 109.502 108.800 -0.044 0.000 2.631 13 G HA2 -0.012 3.948 3.960 0.000 0.000 0.271 13 G HA3 -0.012 3.948 3.960 0.000 0.000 0.271 13 G C -0.242 174.631 174.900 -0.046 0.000 1.302 13 G CA -0.463 44.608 45.100 -0.049 0.000 1.002 13 G HN 0.041 nan 8.290 nan 0.000 0.519 14 T N 1.204 115.730 114.554 -0.047 0.000 2.822 14 T HA 0.006 4.356 4.350 0.000 0.000 0.288 14 T C 1.345 176.015 174.700 -0.050 0.000 0.991 14 T CA 0.203 62.277 62.100 -0.042 0.000 1.176 14 T CB 0.880 69.724 68.868 -0.039 0.000 0.951 14 T HN 0.456 nan 8.240 nan 0.000 0.526 15 Q N 1.805 121.578 119.800 -0.044 0.000 2.245 15 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 15 Q C 0.704 176.653 176.000 -0.086 0.000 0.955 15 Q CA 0.897 56.672 55.803 -0.047 0.000 0.870 15 Q CB 0.332 29.052 28.738 -0.030 0.000 0.945 15 Q HN 0.587 nan 8.270 nan 0.000 0.461 16 T N 1.870 116.360 114.554 -0.107 0.000 2.821 16 T HA 0.342 4.692 4.350 0.000 0.000 0.307 16 T C 0.166 174.754 174.700 -0.187 0.000 1.034 16 T CA -0.267 61.701 62.100 -0.220 0.000 0.953 16 T CB 0.860 69.653 68.868 -0.125 0.000 0.968 16 T HN 0.046 nan 8.240 nan 0.000 0.462 17 Q N 2.291 121.938 119.800 -0.254 0.000 2.158 17 Q HA 0.197 4.537 4.340 0.000 0.000 0.306 17 Q C -0.732 175.291 176.000 0.038 0.000 0.878 17 Q CA -0.312 55.447 55.803 -0.072 0.000 1.136 17 Q CB 0.648 29.369 28.738 -0.029 0.000 1.253 17 Q HN 0.723 nan 8.270 nan 0.000 0.441 18 Y N 0.466 120.877 120.300 0.186 0.000 2.411 18 Y HA 0.338 4.889 4.550 0.000 0.000 0.333 18 Y C 0.754 176.751 175.900 0.163 0.000 1.186 18 Y CA -0.555 57.684 58.100 0.231 0.000 1.381 18 Y CB 0.695 39.285 38.460 0.215 0.000 1.273 18 Y HN 0.200 nan 8.280 nan 0.000 0.546 19 A N 0.712 123.737 122.820 0.341 0.000 2.552 19 A HA 0.658 4.978 4.320 0.000 0.000 0.288 19 A C 0.585 178.313 177.584 0.240 0.000 1.193 19 A CA -0.484 51.690 52.037 0.229 0.000 0.713 19 A CB 0.711 19.814 19.000 0.172 0.000 1.305 19 A HN 1.290 nan 8.150 nan 0.000 0.424 20 G N -1.382 107.552 108.800 0.223 0.000 2.225 20 G HA2 0.184 4.144 3.960 0.000 0.000 0.267 20 G HA3 0.184 4.144 3.960 0.000 0.000 0.267 20 G C 1.757 176.876 174.900 0.366 0.000 1.024 20 G CA 1.547 46.817 45.100 0.284 0.000 0.784 20 G HN 2.831 nan 8.290 nan 0.000 0.507 21 G N -1.702 107.256 108.800 0.264 0.000 2.179 21 G HA2 -0.125 3.835 3.960 0.000 0.000 0.260 21 G HA3 -0.125 3.835 3.960 0.000 0.000 0.260 21 G C 0.454 175.483 174.900 0.215 0.000 0.977 21 G CA 0.451 45.695 45.100 0.240 0.000 0.641 21 G HN 1.877 nan 8.290 nan 0.000 0.533 22 F N 1.899 121.792 119.950 -0.095 0.000 2.541 22 F HA 0.509 5.036 4.527 0.000 0.000 0.378 22 F C 0.457 176.078 175.800 -0.298 0.000 1.068 22 F CA -0.319 57.401 58.000 -0.467 0.000 1.199 22 F CB 0.705 39.198 39.000 -0.845 0.000 1.091 22 F HN 0.652 nan 8.300 nan 0.000 0.555 23 A N 8.766 131.024 122.820 -0.937 0.000 2.855 23 A HA 0.404 4.725 4.320 0.000 0.000 0.313 23 A C -1.936 175.125 177.584 -0.871 0.000 1.173 23 A CA -0.839 50.724 52.037 -0.789 0.000 0.753 23 A CB 0.094 18.901 19.000 -0.322 0.000 1.200 23 A HN 0.585 nan 8.150 nan 0.000 0.442 24 P HA -0.001 nan 4.420 nan 0.000 0.221 24 P C 1.217 178.314 177.300 -0.339 0.000 1.150 24 P CA 1.647 64.312 63.100 -0.725 0.000 0.800 24 P CB 0.175 31.564 31.700 -0.519 0.000 0.787 25 G N -0.293 108.342 108.800 -0.276 0.000 2.162 25 G HA2 -0.184 3.776 3.960 0.000 0.000 0.260 25 G HA3 -0.184 3.776 3.960 0.000 0.000 0.260 25 G C 0.187 175.023 174.900 -0.107 0.000 0.976 25 G CA 0.318 45.325 45.100 -0.155 0.000 0.655 25 G HN 0.664 nan 8.290 nan 0.000 0.533 26 V N -3.700 116.167 119.914 -0.079 0.000 3.102 26 V HA 1.039 5.159 4.120 0.000 0.000 0.312 26 V C 0.930 176.977 176.094 -0.078 0.000 1.135 26 V CA -0.043 62.210 62.300 -0.077 0.000 1.022 26 V CB 1.413 33.218 31.823 -0.031 0.000 1.056 26 V HN 2.258 nan 8.190 nan 0.000 0.436 27 G N 0.699 109.368 108.800 -0.218 0.000 2.728 27 G HA2 -0.153 3.807 3.960 0.000 0.000 0.294 27 G HA3 -0.153 3.807 3.960 0.000 0.000 0.294 27 G C -0.999 173.646 174.900 -0.426 0.000 1.342 27 G CA 0.259 45.213 45.100 -0.243 0.000 0.866 27 G HN 1.572 nan 8.290 nan 0.000 0.534 28 Y N 1.389 121.705 120.300 0.026 0.000 2.734 28 Y HA 0.539 5.089 4.550 0.000 0.000 0.278 28 Y C 1.300 177.192 175.900 -0.014 0.000 1.108 28 Y CA 0.703 58.804 58.100 0.002 0.000 1.211 28 Y CB 0.695 39.139 38.460 -0.026 0.000 1.182 28 Y HN 1.873 nan 8.280 nan 0.000 0.547 29 G N -1.066 107.785 108.800 0.086 0.000 2.357 29 G HA2 0.421 4.381 3.960 0.000 0.000 0.643 29 G HA3 0.421 4.381 3.960 0.000 0.000 0.643 29 G C -0.513 174.356 174.900 -0.053 0.000 1.358 29 G CA -0.288 44.804 45.100 -0.013 0.000 0.986 29 G HN 0.733 nan 8.290 nan 0.000 0.620 30 G N -1.552 107.094 108.800 -0.257 0.000 2.327 30 G HA2 0.791 4.752 3.960 0.000 0.000 0.291 30 G HA3 0.791 4.752 3.960 0.000 0.000 0.291 30 G C -1.002 173.716 174.900 -0.304 0.000 1.290 30 G CA 0.385 45.374 45.100 -0.184 0.000 0.857 30 G HN 2.256 nan 8.290 nan 0.000 0.520 31 F N -1.591 118.366 119.950 0.011 0.000 2.643 31 F HA 0.943 5.471 4.527 0.000 0.000 0.314 31 F C 0.211 176.264 175.800 0.422 0.000 1.096 31 F CA -0.551 57.497 58.000 0.081 0.000 0.953 31 F CB 1.843 40.826 39.000 -0.028 0.000 1.345 31 F HN 2.094 nan 8.300 nan 0.000 0.468 32 G N -0.326 108.722 108.800 0.414 0.000 2.348 32 G HA2 0.609 4.569 3.960 0.000 0.000 0.606 32 G HA3 0.609 4.569 3.960 0.000 0.000 0.606 32 G C -0.653 174.200 174.900 -0.078 0.000 1.466 32 G CA 0.052 45.077 45.100 -0.125 0.000 0.950 32 G HN 2.795 nan 8.290 nan 0.000 0.657 33 G N -1.196 107.380 108.800 -0.373 0.000 2.697 33 G HA2 0.625 4.586 3.960 0.000 0.000 0.686 33 G HA3 0.625 4.586 3.960 0.000 0.000 0.686 33 G C 0.609 175.594 174.900 0.141 0.000 1.179 33 G CA 0.902 45.989 45.100 -0.022 0.000 0.765 33 G HN 2.876 nan 8.290 nan 0.000 0.649 34 G N -1.239 107.717 108.800 0.260 0.000 2.428 34 G HA2 0.675 4.635 3.960 0.000 0.000 0.304 34 G HA3 0.675 4.635 3.960 0.000 0.000 0.304 34 G C -0.210 174.805 174.900 0.192 0.000 1.303 34 G CA 0.508 45.722 45.100 0.190 0.000 0.825 34 G HN 1.600 nan 8.290 nan 0.000 0.484 35 S N 0.451 116.228 115.700 0.129 0.000 4.087 35 S HA 0.479 4.949 4.470 0.000 0.000 0.213 35 S C 0.161 174.805 174.600 0.073 0.000 1.415 35 S CA -0.019 58.239 58.200 0.097 0.000 0.893 35 S CB -1.509 61.737 63.200 0.076 0.000 1.529 35 S HN 1.097 nan 8.310 nan 0.000 0.457 36 C N -0.644 118.701 119.300 0.075 0.000 3.276 36 C HA 0.831 5.291 4.460 0.000 0.000 0.370 36 C C -0.410 174.597 174.990 0.027 0.000 1.624 36 C CA -0.929 58.119 59.018 0.050 0.000 1.179 36 C CB 1.175 28.950 27.740 0.058 0.000 1.909 36 C HN 0.315 nan 8.230 nan 0.000 0.434 37 T N 0.837 115.401 114.554 0.018 0.000 2.886 37 T HA 0.718 5.068 4.350 0.000 0.000 0.292 37 T C -0.213 174.497 174.700 0.017 0.000 1.012 37 T CA 0.142 62.239 62.100 -0.004 0.000 0.982 37 T CB 1.502 70.360 68.868 -0.017 0.000 1.018 37 T HN 1.275 nan 8.240 nan 0.000 0.451 38 A N 1.759 124.595 122.820 0.025 0.000 2.404 38 A HA 0.509 4.829 4.320 0.000 0.000 0.273 38 A C 1.276 178.868 177.584 0.013 0.000 1.144 38 A CA -0.039 52.030 52.037 0.053 0.000 0.806 38 A CB 0.284 19.343 19.000 0.099 0.000 1.080 38 A HN 0.901 nan 8.150 nan 0.000 0.509 39 T N 1.914 116.465 114.554 -0.005 0.000 2.999 39 T HA 0.160 4.510 4.350 0.000 0.000 0.247 39 T C 0.861 175.539 174.700 -0.036 0.000 1.012 39 T CA 0.613 62.698 62.100 -0.025 0.000 1.048 39 T CB -0.236 68.608 68.868 -0.040 0.000 1.020 39 T HN 0.666 nan 8.240 nan 0.000 0.478 40 K N 2.002 122.363 120.400 -0.065 0.000 2.138 40 K HA 0.372 4.693 4.320 0.000 0.000 0.251 40 K C -0.183 176.433 176.600 0.026 0.000 1.015 40 K CA -0.288 55.949 56.287 -0.083 0.000 0.917 40 K CB 0.553 32.875 32.500 -0.297 0.000 1.021 40 K HN 0.063 nan 8.250 nan 0.000 0.485 41 T N 4.191 118.780 114.554 0.059 0.000 2.867 41 T HA 0.075 4.425 4.350 0.000 0.000 0.297 41 T C -2.331 172.486 174.700 0.196 0.000 0.989 41 T CA -0.977 61.187 62.100 0.107 0.000 1.159 41 T CB 0.193 69.124 68.868 0.103 0.000 0.928 41 T HN 0.276 nan 8.240 nan 0.000 0.538 42 P HA 0.188 nan 4.420 nan 0.000 0.268 42 P C -0.605 176.852 177.300 0.262 0.000 1.204 42 P CA -0.363 62.909 63.100 0.287 0.000 0.768 42 P CB 0.445 32.263 31.700 0.197 0.000 0.842 43 V N 5.607 125.717 119.914 0.327 0.000 2.465 43 V HA 0.286 4.406 4.120 0.000 0.000 0.279 43 V C 0.527 176.756 176.094 0.224 0.000 1.045 43 V CA -0.224 62.209 62.300 0.223 0.000 0.938 43 V CB 0.706 32.623 31.823 0.156 0.000 0.986 43 V HN 0.388 nan 8.190 nan 0.000 0.467 44 I N 5.348 125.996 120.570 0.130 0.000 2.389 44 I HA 0.342 4.512 4.170 0.000 0.000 0.288 44 I C -0.727 175.399 176.117 0.015 0.000 0.999 44 I CA -0.458 60.910 61.300 0.114 0.000 1.129 44 I CB 1.540 39.620 38.000 0.134 0.000 1.288 44 I HN 0.502 nan 8.210 nan 0.000 0.444 45 F N 8.393 128.166 119.950 -0.295 0.000 2.420 45 F HA 0.482 5.010 4.527 0.000 0.000 0.352 45 F C -0.503 175.209 175.800 -0.148 0.000 1.108 45 F CA -0.718 57.042 58.000 -0.400 0.000 1.162 45 F CB 0.562 39.034 39.000 -0.881 0.000 1.118 45 F HN 0.152 nan 8.300 nan 0.000 0.510 46 I N 7.271 127.437 120.570 -0.673 0.000 2.382 46 I HA 0.141 4.311 4.170 0.000 0.000 0.285 46 I C -0.067 175.570 176.117 -0.799 0.000 1.007 46 I CA -0.559 60.380 61.300 -0.601 0.000 1.142 46 I CB 0.660 38.482 38.000 -0.298 0.000 1.289 46 I HN 0.690 nan 8.210 nan 0.000 0.453 47 H N 4.173 122.815 119.070 -0.714 0.000 2.639 47 H HA 0.652 5.208 4.556 0.000 0.000 0.373 47 H C 0.586 175.946 175.328 0.055 0.000 1.372 47 H CA -0.410 55.371 56.048 -0.446 0.000 1.448 47 H CB 0.416 30.076 29.762 -0.170 0.000 1.544 47 H HN 0.583 nan 8.280 nan 0.000 0.615 48 G N -0.320 108.715 108.800 0.392 0.000 2.537 48 G HA2 0.108 4.068 3.960 0.000 0.000 0.297 48 G HA3 0.108 4.068 3.960 0.000 0.000 0.297 48 G C -0.295 174.809 174.900 0.340 0.000 1.310 48 G CA -0.925 44.315 45.100 0.234 0.000 1.027 48 G HN 0.820 nan 8.290 nan 0.000 0.505 49 N N -0.545 118.299 118.700 0.241 0.000 2.492 49 N HA 0.331 5.071 4.740 0.000 0.000 0.260 49 N C 1.327 177.011 175.510 0.290 0.000 1.215 49 N CA 1.149 54.344 53.050 0.242 0.000 0.923 49 N CB 0.815 39.438 38.487 0.227 0.000 1.092 49 N HN 1.201 nan 8.380 nan 0.000 0.448 50 G N 1.336 110.256 108.800 0.199 0.000 2.168 50 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 50 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 50 G C -0.001 174.987 174.900 0.147 0.000 0.997 50 G CA 0.636 45.832 45.100 0.160 0.000 0.708 50 G HN 0.738 nan 8.290 nan 0.000 0.520 51 D N -0.260 120.217 120.400 0.129 0.000 2.727 51 D HA 0.653 5.293 4.640 0.000 0.000 0.264 51 D C 0.251 176.275 176.300 -0.461 0.000 1.101 51 D CA 0.014 54.056 54.000 0.070 0.000 1.122 51 D CB 1.457 42.505 40.800 0.413 0.000 1.390 51 D HN 0.506 nan 8.370 nan 0.000 0.606 52 N N -1.976 116.490 118.700 -0.390 0.000 2.825 52 N HA 0.528 5.268 4.740 0.000 0.000 0.253 52 N C -0.042 175.458 175.510 -0.018 0.000 1.426 52 N CA -0.396 52.299 53.050 -0.591 0.000 0.851 52 N CB 1.048 39.373 38.487 -0.270 0.000 1.470 52 N HN 0.182 nan 8.380 nan 0.000 0.517 53 A N 0.132 123.023 122.820 0.119 0.000 1.940 53 A HA -0.088 4.232 4.320 0.000 0.000 0.219 53 A C 1.656 179.583 177.584 0.573 0.000 1.176 53 A CA 1.291 53.625 52.037 0.496 0.000 0.631 53 A CB -0.977 18.230 19.000 0.345 0.000 0.814 53 A HN 0.658 nan 8.150 nan 0.000 0.446 54 I N 0.424 121.151 120.570 0.261 0.000 2.567 54 I HA -0.129 4.041 4.170 0.000 0.000 0.257 54 I C 2.021 178.157 176.117 0.031 0.000 1.184 54 I CA 1.256 62.601 61.300 0.075 0.000 1.451 54 I CB -1.731 36.264 38.000 -0.009 0.000 1.089 54 I HN 0.165 nan 8.210 nan 0.000 0.441 55 S N 0.973 116.767 115.700 0.158 0.000 2.528 55 S HA -0.130 4.340 4.470 0.000 0.000 0.244 55 S C 1.675 176.270 174.600 -0.009 0.000 0.982 55 S CA 0.481 58.753 58.200 0.121 0.000 0.953 55 S CB -0.596 62.761 63.200 0.262 0.000 0.754 55 S HN 0.333 nan 8.310 nan 0.000 0.529 56 F N 2.231 121.967 119.950 -0.356 0.000 2.333 56 F HA -0.042 4.485 4.527 0.000 0.000 0.300 56 F C 1.500 177.082 175.800 -0.364 0.000 1.083 56 F CA 0.700 58.325 58.000 -0.626 0.000 1.395 56 F CB -0.090 38.564 39.000 -0.577 0.000 1.056 56 F HN 0.113 nan 8.300 nan 0.000 0.529 57 D N -0.147 120.104 120.400 -0.248 0.000 2.427 57 D HA 0.052 4.692 4.640 0.000 0.000 0.224 57 D C 0.182 176.384 176.300 -0.163 0.000 1.157 57 D CA -0.143 53.719 54.000 -0.229 0.000 0.828 57 D CB -0.308 40.308 40.800 -0.307 0.000 0.974 57 D HN -0.022 nan 8.370 nan 0.000 0.498 58 M N 1.889 121.402 119.600 -0.144 0.000 2.252 58 M HA 0.193 4.673 4.480 0.000 0.000 0.348 58 M C -2.278 173.957 176.300 -0.108 0.000 1.334 58 M CA -1.590 53.648 55.300 -0.103 0.000 1.071 58 M CB 0.677 33.237 32.600 -0.065 0.000 1.763 58 M HN -0.121 nan 8.290 nan 0.000 0.452 59 P HA 0.182 nan 4.420 nan 0.000 0.267 59 P C -2.666 174.583 177.300 -0.086 0.000 1.209 59 P CA -0.918 62.130 63.100 -0.087 0.000 0.763 59 P CB -0.451 31.202 31.700 -0.078 0.000 0.816 60 P HA 0.163 nan 4.420 nan 0.000 0.270 60 P C 0.486 177.748 177.300 -0.064 0.000 1.223 60 P CA 0.299 63.359 63.100 -0.067 0.000 0.785 60 P CB 0.402 32.068 31.700 -0.057 0.000 0.923 61 G N 0.721 109.487 108.800 -0.057 0.000 2.454 61 G HA2 0.264 4.224 3.960 0.000 0.000 0.329 61 G HA3 0.264 4.224 3.960 0.000 0.000 0.329 61 G C -0.820 174.058 174.900 -0.036 0.000 1.177 61 G CA -0.630 44.436 45.100 -0.058 0.000 0.951 61 G HN 0.563 nan 8.290 nan 0.000 0.485 62 N N 0.244 118.928 118.700 -0.027 0.000 2.497 62 N HA 0.153 4.893 4.740 0.000 0.000 0.271 62 N C -0.460 175.059 175.510 0.014 0.000 1.142 62 N CA -0.233 52.814 53.050 -0.005 0.000 0.965 62 N CB 1.280 39.768 38.487 0.001 0.000 1.077 62 N HN 0.053 nan 8.380 nan 0.000 0.462 63 V N 2.881 122.814 119.914 0.033 0.000 2.383 63 V HA 0.088 4.209 4.120 0.000 0.000 0.275 63 V C 0.452 176.657 176.094 0.185 0.000 1.036 63 V CA -0.761 61.582 62.300 0.071 0.000 0.889 63 V CB 0.980 32.776 31.823 -0.044 0.000 0.985 63 V HN 0.655 nan 8.190 nan 0.000 0.459 64 S N 4.197 119.982 115.700 0.142 0.000 2.885 64 S HA 0.260 4.730 4.470 0.000 0.000 0.334 64 S C 1.360 176.045 174.600 0.142 0.000 1.224 64 S CA 0.907 59.176 58.200 0.116 0.000 1.080 64 S CB -0.127 63.121 63.200 0.081 0.000 0.801 64 S HN 1.599 nan 8.310 nan 0.000 0.510 65 G N 2.336 111.158 108.800 0.037 0.000 2.175 65 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 65 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 65 G C -0.269 174.451 174.900 -0.300 0.000 0.982 65 G CA -0.139 44.885 45.100 -0.127 0.000 0.641 65 G HN 0.639 nan 8.290 nan 0.000 0.527 66 Y N 0.092 120.370 120.300 -0.037 0.000 2.598 66 Y HA 0.617 5.168 4.550 0.000 0.000 0.340 66 Y C 1.152 177.016 175.900 -0.061 0.000 1.038 66 Y CA -0.365 57.700 58.100 -0.059 0.000 1.100 66 Y CB 1.391 39.800 38.460 -0.084 0.000 1.281 66 Y HN 0.284 nan 8.280 nan 0.000 0.488 67 G N 0.442 109.297 108.800 0.092 0.000 2.544 67 G HA2 0.328 4.288 3.960 0.000 0.000 0.242 67 G HA3 0.328 4.288 3.960 0.000 0.000 0.242 67 G C -0.500 174.409 174.900 0.014 0.000 1.247 67 G CA -0.440 44.677 45.100 0.027 0.000 0.840 67 G HN 0.486 nan 8.290 nan 0.000 0.578 68 T N 3.144 117.693 114.554 -0.007 0.000 2.884 68 T HA 0.359 4.709 4.350 0.000 0.000 0.298 68 T C -2.073 172.602 174.700 -0.042 0.000 0.998 68 T CA -0.452 61.633 62.100 -0.025 0.000 1.124 68 T CB 1.280 70.133 68.868 -0.026 0.000 0.931 68 T HN 0.291 nan 8.240 nan 0.000 0.531 69 P HA 0.291 nan 4.420 nan 0.000 0.271 69 P C 0.165 177.435 177.300 -0.050 0.000 1.226 69 P CA -0.298 62.770 63.100 -0.054 0.000 0.765 69 P CB 0.576 32.251 31.700 -0.043 0.000 0.835 70 A N 4.748 127.538 122.820 -0.048 0.000 1.970 70 A HA -0.033 4.287 4.320 0.000 0.000 0.216 70 A C 0.919 178.468 177.584 -0.058 0.000 1.170 70 A CA 0.889 52.897 52.037 -0.048 0.000 0.645 70 A CB -0.165 18.809 19.000 -0.042 0.000 0.816 70 A HN 0.466 nan 8.150 nan 0.000 0.447 71 R N 1.050 121.510 120.500 -0.066 0.000 2.294 71 R HA 0.386 4.726 4.340 0.000 0.000 0.319 71 R C 0.178 176.412 176.300 -0.110 0.000 0.984 71 R CA 0.172 56.221 56.100 -0.085 0.000 0.861 71 R CB 1.386 31.632 30.300 -0.091 0.000 1.104 71 R HN 0.489 nan 8.270 nan 0.000 0.451 72 S N 1.062 116.687 115.700 -0.125 0.000 2.598 72 S HA -0.012 4.458 4.470 0.000 0.000 0.256 72 S C 1.557 175.999 174.600 -0.264 0.000 1.350 72 S CA -0.769 57.325 58.200 -0.177 0.000 0.984 72 S CB 0.641 63.745 63.200 -0.160 0.000 0.930 72 S HN 0.331 nan 8.310 nan 0.000 0.577 73 V N 0.922 120.588 119.914 -0.412 0.000 2.287 73 V HA -0.169 3.951 4.120 0.000 0.000 0.248 73 V C 2.071 177.767 176.094 -0.664 0.000 1.053 73 V CA 2.372 64.304 62.300 -0.612 0.000 1.027 73 V CB -1.526 29.711 31.823 -0.976 0.000 0.646 73 V HN 0.916 nan 8.190 nan 0.000 0.447 74 Y N 1.564 121.368 120.300 -0.827 0.000 2.128 74 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 74 Y C 2.385 178.114 175.900 -0.285 0.000 1.154 74 Y CA 1.801 59.596 58.100 -0.509 0.000 1.149 74 Y CB -0.624 37.599 38.460 -0.394 0.000 0.976 74 Y HN 0.139 nan 8.280 nan 0.000 0.505 75 A N -0.132 122.522 122.820 -0.278 0.000 1.933 75 A HA -0.203 4.118 4.320 0.000 0.000 0.218 75 A C 2.094 179.524 177.584 -0.256 0.000 1.175 75 A CA 1.840 53.718 52.037 -0.265 0.000 0.628 75 A CB -0.825 18.109 19.000 -0.111 0.000 0.814 75 A HN 0.565 nan 8.150 nan 0.000 0.444 76 E N 0.337 120.394 120.200 -0.238 0.000 2.051 76 E HA -0.141 4.209 4.350 0.000 0.000 0.192 76 E C 1.865 178.359 176.600 -0.176 0.000 0.991 76 E CA 1.362 57.654 56.400 -0.180 0.000 0.799 76 E CB -0.403 29.195 29.700 -0.169 0.000 0.748 76 E HN 0.597 nan 8.360 nan 0.000 0.449 77 L N 0.272 121.335 121.223 -0.267 0.000 2.012 77 L HA -0.218 4.122 4.340 0.000 0.000 0.210 77 L C 2.464 179.286 176.870 -0.079 0.000 1.073 77 L CA 1.304 56.000 54.840 -0.241 0.000 0.748 77 L CB -0.632 41.124 42.059 -0.506 0.000 0.891 77 L HN 0.092 nan 8.230 nan 0.000 0.431 78 K N 0.510 120.750 120.400 -0.267 0.000 2.020 78 K HA -0.181 4.139 4.320 0.000 0.000 0.212 78 K C 2.179 178.727 176.600 -0.086 0.000 1.050 78 K CA 1.748 57.914 56.287 -0.201 0.000 0.929 78 K CB -0.790 31.488 32.500 -0.369 0.000 0.714 78 K HN 0.304 nan 8.250 nan 0.000 0.443 79 A N 1.750 124.511 122.820 -0.098 0.000 2.024 79 A HA -0.166 4.154 4.320 0.000 0.000 0.220 79 A C 1.921 179.494 177.584 -0.018 0.000 1.164 79 A CA 1.319 53.323 52.037 -0.055 0.000 0.643 79 A CB -0.222 18.741 19.000 -0.062 0.000 0.806 79 A HN 0.158 nan 8.150 nan 0.000 0.451 80 R N -1.504 119.004 120.500 0.014 0.000 2.310 80 R HA 0.156 4.496 4.340 0.000 0.000 0.202 80 R C 1.254 177.586 176.300 0.053 0.000 0.933 80 R CA 0.814 56.946 56.100 0.052 0.000 1.054 80 R CB -0.341 30.022 30.300 0.105 0.000 0.985 80 R HN 0.859 nan 8.270 nan 0.000 0.489 81 G N 0.063 108.889 108.800 0.045 0.000 2.184 81 G HA2 -0.254 3.706 3.960 0.000 0.000 0.206 81 G HA3 -0.254 3.706 3.960 0.000 0.000 0.206 81 G C -0.282 174.601 174.900 -0.028 0.000 0.995 81 G CA -0.525 44.569 45.100 -0.009 0.000 0.651 81 G HN 0.226 nan 8.290 nan 0.000 0.511 82 Y N 1.965 122.237 120.300 -0.047 0.000 2.497 82 Y HA 0.394 4.944 4.550 0.000 0.000 0.334 82 Y C 1.118 176.992 175.900 -0.043 0.000 1.199 82 Y CA 0.550 58.632 58.100 -0.030 0.000 1.425 82 Y CB 0.586 39.030 38.460 -0.027 0.000 1.291 82 Y HN 0.566 nan 8.280 nan 0.000 0.562 83 N N -0.268 118.506 118.700 0.123 0.000 2.563 83 N HA 0.196 4.936 4.740 0.000 0.000 0.288 83 N C -0.290 175.282 175.510 0.103 0.000 1.246 83 N CA -0.693 52.407 53.050 0.083 0.000 0.946 83 N CB 0.610 39.130 38.487 0.055 0.000 1.213 83 N HN 0.402 nan 8.380 nan 0.000 0.578 84 D N -0.626 119.825 120.400 0.086 0.000 2.378 84 D HA 0.015 4.655 4.640 0.000 0.000 0.227 84 D C 0.250 176.493 176.300 -0.094 0.000 1.012 84 D CA 0.484 54.519 54.000 0.058 0.000 0.905 84 D CB -0.382 40.485 40.800 0.111 0.000 0.895 84 D HN 0.450 nan 8.370 nan 0.000 0.532 85 C N 0.240 119.555 119.300 0.025 0.000 2.673 85 C HA 0.170 4.630 4.460 0.000 0.000 0.274 85 C C 1.592 176.715 174.990 0.223 0.000 1.276 85 C CA -0.188 58.911 59.018 0.135 0.000 1.701 85 C CB -0.705 27.169 27.740 0.224 0.000 1.836 85 C HN 0.249 nan 8.230 nan 0.000 0.596 86 E N 0.026 120.299 120.200 0.122 0.000 2.641 86 E HA 0.330 4.680 4.350 0.000 0.000 0.224 86 E C -0.383 176.425 176.600 0.348 0.000 0.951 86 E CA 0.207 56.807 56.400 0.333 0.000 1.102 86 E CB 0.687 30.586 29.700 0.332 0.000 1.091 86 E HN 0.549 nan 8.360 nan 0.000 0.507 87 I N 0.686 121.272 120.570 0.026 0.000 2.548 87 I HA 0.414 4.584 4.170 0.000 0.000 0.287 87 I C -1.047 174.979 176.117 -0.153 0.000 1.103 87 I CA -0.723 60.684 61.300 0.178 0.000 1.049 87 I CB 1.219 39.467 38.000 0.413 0.000 1.232 87 I HN -0.166 nan 8.210 nan 0.000 0.429 88 F N 2.669 122.616 119.950 -0.005 0.000 2.626 88 F HA 0.891 5.418 4.527 0.000 0.000 0.311 88 F C 0.414 175.760 175.800 -0.756 0.000 1.088 88 F CA -0.790 56.973 58.000 -0.395 0.000 0.949 88 F CB 2.622 41.501 39.000 -0.202 0.000 1.322 88 F HN 0.458 nan 8.300 nan 0.000 0.461 89 G N 0.389 108.693 108.800 -0.827 0.000 2.742 89 G HA2 0.540 4.500 3.960 0.000 0.000 0.296 89 G HA3 0.540 4.500 3.960 0.000 0.000 0.296 89 G C -2.556 172.032 174.900 -0.520 0.000 1.436 89 G CA -0.759 44.005 45.100 -0.560 0.000 0.928 89 G HN 0.655 nan 8.290 nan 0.000 0.520 90 V N 0.589 120.088 119.914 -0.692 0.000 2.680 90 V HA 0.784 4.904 4.120 0.000 0.000 0.309 90 V C -0.172 175.861 176.094 -0.102 0.000 1.052 90 V CA -0.490 61.413 62.300 -0.661 0.000 0.908 90 V CB 2.331 33.335 31.823 -1.365 0.000 1.001 90 V HN 0.818 nan 8.190 nan 0.000 0.431 91 T N 6.951 121.527 114.554 0.037 0.000 2.728 91 T HA 0.290 4.641 4.350 0.000 0.000 0.296 91 T C 0.136 175.004 174.700 0.281 0.000 0.940 91 T CA 0.187 62.402 62.100 0.191 0.000 1.013 91 T CB 0.267 69.164 68.868 0.047 0.000 0.912 91 T HN 0.777 nan 8.240 nan 0.000 0.484 92 Y N 2.228 122.729 120.300 0.334 0.000 2.458 92 Y HA 0.572 5.122 4.550 0.000 0.000 0.256 92 Y C -0.032 176.016 175.900 0.247 0.000 1.159 92 Y CA -0.752 57.472 58.100 0.207 0.000 1.261 92 Y CB -0.079 38.365 38.460 -0.026 0.000 1.119 92 Y HN 0.322 nan 8.280 nan 0.000 0.524 93 L N 2.115 123.266 121.223 -0.119 0.000 2.307 93 L HA 0.432 4.772 4.340 0.000 0.000 0.284 93 L C 0.461 176.990 176.870 -0.568 0.000 1.023 93 L CA -1.177 53.490 54.840 -0.288 0.000 0.810 93 L CB 1.752 43.649 42.059 -0.270 0.000 1.231 93 L HN 0.269 nan 8.230 nan 0.000 0.423 94 S N 0.782 115.863 115.700 -1.032 0.000 2.596 94 S HA -0.013 4.457 4.470 0.000 0.000 0.260 94 S C 1.297 175.629 174.600 -0.447 0.000 1.336 94 S CA 0.098 57.642 58.200 -1.093 0.000 0.993 94 S CB 1.352 64.009 63.200 -0.904 0.000 0.923 94 S HN 0.684 nan 8.310 nan 0.000 0.567 95 S N 0.618 116.151 115.700 -0.279 0.000 2.383 95 S HA -0.137 4.333 4.470 0.000 0.000 0.229 95 S C 2.058 176.576 174.600 -0.136 0.000 1.030 95 S CA 1.691 59.797 58.200 -0.157 0.000 1.002 95 S CB -0.960 62.184 63.200 -0.092 0.000 0.829 95 S HN 0.794 nan 8.310 nan 0.000 0.467 96 S N 0.510 116.121 115.700 -0.148 0.000 2.368 96 S HA -0.072 4.398 4.470 0.000 0.000 0.224 96 S C 1.790 176.328 174.600 -0.102 0.000 1.029 96 S CA 1.473 59.606 58.200 -0.111 0.000 0.988 96 S CB -0.463 62.669 63.200 -0.113 0.000 0.838 96 S HN 0.694 nan 8.310 nan 0.000 0.462 97 E N 0.371 120.480 120.200 -0.152 0.000 2.150 97 E HA -0.139 4.211 4.350 0.000 0.000 0.193 97 E C 2.346 178.903 176.600 -0.072 0.000 0.985 97 E CA 0.974 57.305 56.400 -0.114 0.000 0.814 97 E CB -0.112 29.480 29.700 -0.180 0.000 0.752 97 E HN 0.620 nan 8.360 nan 0.000 0.466 98 Q N -0.305 119.429 119.800 -0.109 0.000 2.124 98 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 98 Q C 2.121 178.112 176.000 -0.015 0.000 0.977 98 Q CA 1.278 57.040 55.803 -0.069 0.000 0.850 98 Q CB -0.094 28.577 28.738 -0.112 0.000 0.901 98 Q HN 0.284 nan 8.270 nan 0.000 0.429 99 G N -0.532 108.255 108.800 -0.021 0.000 2.920 99 G HA2 -0.043 3.917 3.960 0.000 0.000 0.208 99 G HA3 -0.043 3.917 3.960 0.000 0.000 0.208 99 G C 0.586 175.512 174.900 0.044 0.000 1.159 99 G CA 0.073 45.175 45.100 0.004 0.000 0.784 99 G HN 0.154 nan 8.290 nan 0.000 0.535 100 S N -0.013 115.728 115.700 0.068 0.000 2.327 100 S HA 0.548 5.018 4.470 0.000 0.000 0.203 100 S C 1.684 176.408 174.600 0.206 0.000 1.326 100 S CA 0.273 58.563 58.200 0.150 0.000 1.248 100 S CB -0.105 63.174 63.200 0.133 0.000 1.199 100 S HN 0.388 nan 8.310 nan 0.000 0.422 101 A N 2.073 125.008 122.820 0.192 0.000 1.948 101 A HA -0.192 4.128 4.320 0.000 0.000 0.220 101 A C 2.238 179.988 177.584 0.277 0.000 1.177 101 A CA 1.896 54.074 52.037 0.236 0.000 0.636 101 A CB -0.464 18.711 19.000 0.291 0.000 0.815 101 A HN 0.789 nan 8.150 nan 0.000 0.449 102 Q N -1.578 118.400 119.800 0.296 0.000 2.364 102 Q HA -0.160 4.180 4.340 0.000 0.000 0.207 102 Q C 1.012 176.972 176.000 -0.067 0.000 0.970 102 Q CA 1.560 57.482 55.803 0.199 0.000 0.888 102 Q CB -0.537 28.306 28.738 0.175 0.000 0.951 102 Q HN 0.735 nan 8.270 nan 0.000 0.469 103 Y N 1.111 121.489 120.300 0.130 0.000 2.466 103 Y HA 0.223 4.773 4.550 0.000 0.000 0.272 103 Y C 0.245 176.194 175.900 0.083 0.000 1.169 103 Y CA -0.408 57.758 58.100 0.111 0.000 1.285 103 Y CB 0.427 38.928 38.460 0.069 0.000 1.078 103 Y HN 0.102 nan 8.280 nan 0.000 0.523 104 N N 1.088 119.861 118.700 0.121 0.000 2.434 104 N HA 0.197 4.937 4.740 0.000 0.000 0.272 104 N C -0.815 174.627 175.510 -0.115 0.000 1.040 104 N CA -0.142 52.870 53.050 -0.065 0.000 0.956 104 N CB 0.924 39.388 38.487 -0.038 0.000 1.108 104 N HN 0.233 nan 8.380 nan 0.000 0.481 105 Y N -1.598 118.532 120.300 -0.283 0.000 2.818 105 Y HA 0.531 5.081 4.550 0.000 0.000 0.322 105 Y C -0.784 174.713 175.900 -0.671 0.000 1.323 105 Y CA -1.349 56.440 58.100 -0.519 0.000 1.090 105 Y CB 0.520 38.766 38.460 -0.356 0.000 1.328 105 Y HN 0.323 nan 8.280 nan 0.000 0.482 106 H N 0.931 119.681 119.070 -0.533 0.000 2.580 106 H HA 0.679 5.235 4.556 0.000 0.000 0.322 106 H C -0.372 174.656 175.328 -0.501 0.000 1.082 106 H CA 0.208 55.836 56.048 -0.700 0.000 1.383 106 H CB 1.283 30.193 29.762 -1.421 0.000 1.450 106 H HN 0.841 nan 8.280 nan 0.000 0.505 107 S N 0.323 115.628 115.700 -0.658 0.000 2.611 107 S HA 0.166 4.636 4.470 0.000 0.000 0.268 107 S C 0.909 174.679 174.600 -1.384 0.000 1.156 107 S CA -0.355 57.438 58.200 -0.678 0.000 0.817 107 S CB 0.783 63.796 63.200 -0.313 0.000 1.122 107 S HN 0.572 nan 8.310 nan 0.000 0.466 108 S N 0.578 115.734 115.700 -0.907 0.000 2.419 108 S HA -0.123 4.347 4.470 0.000 0.000 0.235 108 S C 1.633 175.881 174.600 -0.586 0.000 1.019 108 S CA 1.872 59.535 58.200 -0.894 0.000 0.982 108 S CB -1.478 61.398 63.200 -0.539 0.000 0.789 108 S HN 0.830 nan 8.310 nan 0.000 0.490 109 T N 2.427 116.717 114.554 -0.441 0.000 2.720 109 T HA -0.053 4.297 4.350 0.000 0.000 0.268 109 T C 1.780 176.339 174.700 -0.235 0.000 1.037 109 T CA 1.485 63.432 62.100 -0.256 0.000 1.144 109 T CB -0.200 68.549 68.868 -0.199 0.000 0.864 109 T HN 0.381 nan 8.240 nan 0.000 0.444 110 K N 0.441 120.617 120.400 -0.373 0.000 2.186 110 K HA 0.070 4.390 4.320 0.000 0.000 0.202 110 K C 2.046 178.562 176.600 -0.139 0.000 1.052 110 K CA 0.824 56.971 56.287 -0.234 0.000 0.965 110 K CB -0.569 31.768 32.500 -0.271 0.000 0.746 110 K HN 0.459 nan 8.250 nan 0.000 0.457 111 Y N 1.269 121.467 120.300 -0.169 0.000 2.224 111 Y HA -0.074 4.476 4.550 0.000 0.000 0.289 111 Y C 2.448 178.390 175.900 0.071 0.000 1.146 111 Y CA 0.357 58.412 58.100 -0.075 0.000 1.182 111 Y CB -1.412 36.945 38.460 -0.172 0.000 0.983 111 Y HN 0.013 nan 8.280 nan 0.000 0.524 112 A N 0.540 123.458 122.820 0.163 0.000 1.908 112 A HA -0.160 4.160 4.320 0.000 0.000 0.218 112 A C 2.328 179.928 177.584 0.027 0.000 1.181 112 A CA 1.830 53.949 52.037 0.136 0.000 0.627 112 A CB -1.135 17.917 19.000 0.088 0.000 0.818 112 A HN 0.444 nan 8.150 nan 0.000 0.445 113 I N -0.236 120.344 120.570 0.016 0.000 2.127 113 I HA -0.283 3.887 4.170 0.000 0.000 0.241 113 I C 2.340 178.479 176.117 0.036 0.000 1.075 113 I CA 1.588 62.898 61.300 0.017 0.000 1.334 113 I CB -0.409 37.614 38.000 0.039 0.000 1.040 113 I HN 0.305 nan 8.210 nan 0.000 0.405 114 I N 0.543 121.121 120.570 0.012 0.000 2.226 114 I HA -0.296 3.874 4.170 0.000 0.000 0.245 114 I C 2.620 178.744 176.117 0.011 0.000 1.100 114 I CA 1.227 62.533 61.300 0.011 0.000 1.374 114 I CB -0.436 37.531 38.000 -0.055 0.000 1.057 114 I HN 0.193 nan 8.210 nan 0.000 0.413 115 K N 1.400 121.753 120.400 -0.079 0.000 2.009 115 K HA -0.167 4.153 4.320 0.000 0.000 0.210 115 K C 2.004 178.488 176.600 -0.194 0.000 1.049 115 K CA 2.360 58.488 56.287 -0.265 0.000 0.929 115 K CB -0.860 31.160 32.500 -0.799 0.000 0.714 115 K HN 0.168 nan 8.250 nan 0.000 0.440 116 T N 0.546 115.015 114.554 -0.142 0.000 2.720 116 T HA -0.124 4.226 4.350 0.000 0.000 0.268 116 T C 1.540 176.213 174.700 -0.045 0.000 1.037 116 T CA 1.481 63.524 62.100 -0.095 0.000 1.144 116 T CB -0.499 68.330 68.868 -0.064 0.000 0.864 116 T HN 0.265 nan 8.240 nan 0.000 0.444 117 F N 1.414 121.299 119.950 -0.108 0.000 2.134 117 F HA -0.027 4.500 4.527 0.000 0.000 0.299 117 F C 1.991 177.741 175.800 -0.083 0.000 1.097 117 F CA 0.855 58.812 58.000 -0.071 0.000 1.264 117 F CB -0.410 38.573 39.000 -0.028 0.000 1.001 117 F HN 0.093 nan 8.300 nan 0.000 0.479 118 I N 0.067 120.618 120.570 -0.031 0.000 2.163 118 I HA -0.338 3.832 4.170 0.000 0.000 0.243 118 I C 2.037 178.039 176.117 -0.193 0.000 1.085 118 I CA 1.631 62.856 61.300 -0.125 0.000 1.347 118 I CB -0.630 37.327 38.000 -0.071 0.000 1.044 118 I HN 0.087 nan 8.210 nan 0.000 0.408 119 D N 0.937 121.240 120.400 -0.162 0.000 2.123 119 D HA -0.167 4.473 4.640 0.000 0.000 0.196 119 D C 2.168 178.372 176.300 -0.160 0.000 0.992 119 D CA 1.119 55.031 54.000 -0.146 0.000 0.833 119 D CB -0.249 40.473 40.800 -0.131 0.000 0.954 119 D HN 0.241 nan 8.370 nan 0.000 0.455 120 K N 0.569 120.846 120.400 -0.205 0.000 2.057 120 K HA -0.024 4.296 4.320 0.000 0.000 0.206 120 K C 2.290 178.809 176.600 -0.134 0.000 1.050 120 K CA 0.246 56.425 56.287 -0.179 0.000 0.935 120 K CB -0.516 31.812 32.500 -0.288 0.000 0.715 120 K HN 0.096 nan 8.250 nan 0.000 0.439 121 V N 1.833 121.498 119.914 -0.415 0.000 2.295 121 V HA -0.250 3.870 4.120 0.000 0.000 0.246 121 V C 2.290 178.142 176.094 -0.403 0.000 1.049 121 V CA 1.703 63.557 62.300 -0.743 0.000 1.024 121 V CB -0.364 30.818 31.823 -1.068 0.000 0.648 121 V HN 0.323 nan 8.190 nan 0.000 0.447 122 K N 0.194 120.438 120.400 -0.259 0.000 2.009 122 K HA -0.183 4.137 4.320 0.000 0.000 0.210 122 K C 2.327 178.876 176.600 -0.086 0.000 1.049 122 K CA 1.659 57.859 56.287 -0.145 0.000 0.929 122 K CB -0.504 31.930 32.500 -0.109 0.000 0.714 122 K HN 0.472 nan 8.250 nan 0.000 0.440 123 A N 0.628 123.410 122.820 -0.063 0.000 1.877 123 A HA -0.220 4.100 4.320 0.000 0.000 0.216 123 A C 2.104 179.704 177.584 0.028 0.000 1.186 123 A CA 1.506 53.532 52.037 -0.019 0.000 0.620 123 A CB -0.850 18.141 19.000 -0.015 0.000 0.822 123 A HN 0.463 nan 8.150 nan 0.000 0.443 124 Y N 1.635 121.898 120.300 -0.061 0.000 2.181 124 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 124 Y C 2.747 178.642 175.900 -0.009 0.000 1.146 124 Y CA 2.460 60.565 58.100 0.007 0.000 1.164 124 Y CB -0.340 38.187 38.460 0.111 0.000 0.982 124 Y HN 0.427 nan 8.280 nan 0.000 0.515 125 T N -3.769 110.778 114.554 -0.012 0.000 3.057 125 T HA 0.246 4.596 4.350 0.000 0.000 0.254 125 T C 1.696 176.358 174.700 -0.063 0.000 1.094 125 T CA 0.551 62.624 62.100 -0.044 0.000 1.088 125 T CB -0.410 68.476 68.868 0.030 0.000 0.934 125 T HN 0.656 nan 8.240 nan 0.000 0.497 126 G N 1.649 110.413 108.800 -0.060 0.000 2.153 126 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 126 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 126 G C -0.025 174.856 174.900 -0.033 0.000 0.994 126 G CA 0.110 45.181 45.100 -0.048 0.000 0.698 126 G HN 0.583 nan 8.290 nan 0.000 0.521 127 K N 0.473 120.854 120.400 -0.031 0.000 2.110 127 K HA 0.553 4.874 4.320 0.000 0.000 0.263 127 K C 1.561 178.148 176.600 -0.023 0.000 0.975 127 K CA 0.151 56.427 56.287 -0.018 0.000 0.895 127 K CB 1.524 34.021 32.500 -0.004 0.000 1.060 127 K HN 0.342 nan 8.250 nan 0.000 0.448 128 S N 1.154 116.848 115.700 -0.009 0.000 2.496 128 S HA 0.002 4.472 4.470 0.000 0.000 0.224 128 S C 0.409 175.009 174.600 0.000 0.000 0.996 128 S CA 0.229 58.426 58.200 -0.006 0.000 0.927 128 S CB 0.269 63.471 63.200 0.003 0.000 0.774 128 S HN 0.590 nan 8.310 nan 0.000 0.524 129 Q N 0.302 120.106 119.800 0.007 0.000 2.456 129 Q HA 0.666 5.006 4.340 0.000 0.000 0.283 129 Q C -1.315 174.695 176.000 0.018 0.000 1.084 129 Q CA -1.014 54.800 55.803 0.018 0.000 0.801 129 Q CB 2.699 31.460 28.738 0.039 0.000 1.434 129 Q HN 0.300 nan 8.270 nan 0.000 0.419 130 V N -2.461 117.467 119.914 0.023 0.000 3.046 130 V HA 0.640 4.760 4.120 0.000 0.000 0.316 130 V C -1.174 174.959 176.094 0.064 0.000 1.104 130 V CA -0.871 61.449 62.300 0.033 0.000 1.006 130 V CB 2.232 34.051 31.823 -0.006 0.000 1.058 130 V HN 0.629 nan 8.190 nan 0.000 0.440 131 D N 2.117 122.568 120.400 0.085 0.000 2.256 131 D HA 0.565 5.205 4.640 0.000 0.000 0.240 131 D C -0.402 175.925 176.300 0.044 0.000 1.062 131 D CA 0.075 54.124 54.000 0.082 0.000 0.832 131 D CB 2.052 42.916 40.800 0.107 0.000 1.135 131 D HN 0.599 nan 8.370 nan 0.000 0.484 132 I N 1.867 122.430 120.570 -0.012 0.000 2.315 132 I HA 0.177 4.347 4.170 0.000 0.000 0.291 132 I C -0.205 175.786 176.117 -0.209 0.000 1.006 132 I CA -0.756 60.467 61.300 -0.129 0.000 1.265 132 I CB 1.423 39.295 38.000 -0.214 0.000 1.387 132 I HN -0.075 nan 8.210 nan 0.000 0.475 133 V N 6.637 126.504 119.914 -0.077 0.000 2.326 133 V HA 0.582 4.702 4.120 0.000 0.000 0.281 133 V C 0.273 176.417 176.094 0.083 0.000 1.015 133 V CA -0.407 61.913 62.300 0.033 0.000 0.823 133 V CB 1.142 33.104 31.823 0.231 0.000 1.009 133 V HN 0.827 nan 8.190 nan 0.000 0.436 134 A N 3.817 126.610 122.820 -0.045 0.000 2.340 134 A HA 0.819 5.139 4.320 0.000 0.000 0.331 134 A C -0.784 176.915 177.584 0.191 0.000 1.140 134 A CA -0.564 51.469 52.037 -0.006 0.000 0.801 134 A CB 1.300 20.232 19.000 -0.112 0.000 1.234 134 A HN 0.909 nan 8.150 nan 0.000 0.469 135 H N 1.378 120.503 119.070 0.092 0.000 2.679 135 H HA 0.533 5.089 4.556 0.000 0.000 0.360 135 H C 0.530 175.886 175.328 0.047 0.000 1.105 135 H CA 0.540 56.650 56.048 0.104 0.000 1.196 135 H CB 1.774 31.680 29.762 0.240 0.000 1.636 135 H HN 1.415 nan 8.280 nan 0.000 0.531 136 S N 3.118 118.471 115.700 -0.577 0.000 3.949 136 S HA -0.373 4.098 4.470 0.000 0.000 0.626 136 S C 1.626 176.199 174.600 -0.044 0.000 2.168 136 S CA 1.913 59.824 58.200 -0.481 0.000 4.124 136 S CB -1.280 61.420 63.200 -0.834 0.000 0.220 136 S HN 0.876 nan 8.310 nan 0.000 0.750 137 M N 1.593 121.238 119.600 0.075 0.000 2.358 137 M HA 0.049 4.529 4.480 0.000 0.000 0.264 137 M C 1.922 178.360 176.300 0.230 0.000 1.064 137 M CA 2.324 57.808 55.300 0.306 0.000 1.093 137 M CB -1.028 31.756 32.600 0.306 0.000 1.401 137 M HN 0.703 nan 8.290 nan 0.000 0.440 138 G N -0.349 108.528 108.800 0.127 0.000 2.450 138 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 138 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 138 G C 1.283 176.231 174.900 0.081 0.000 1.130 138 G CA 1.011 46.118 45.100 0.012 0.000 0.760 138 G HN 0.404 nan 8.290 nan 0.000 0.557 139 V N 1.900 121.926 119.914 0.187 0.000 2.237 139 V HA -0.217 3.903 4.120 0.000 0.000 0.245 139 V C 3.263 179.610 176.094 0.423 0.000 1.046 139 V CA 2.492 65.003 62.300 0.352 0.000 1.007 139 V CB -0.812 31.212 31.823 0.335 0.000 0.638 139 V HN 0.592 nan 8.190 nan 0.000 0.445 140 S N -0.403 115.527 115.700 0.383 0.000 2.382 140 S HA -0.260 4.210 4.470 0.000 0.000 0.228 140 S C 1.923 176.693 174.600 0.282 0.000 1.027 140 S CA 1.841 60.252 58.200 0.352 0.000 0.991 140 S CB -0.616 62.814 63.200 0.384 0.000 0.823 140 S HN 0.382 nan 8.310 nan 0.000 0.469 141 M N 2.465 122.231 119.600 0.275 0.000 2.108 141 M HA -0.009 4.471 4.480 0.000 0.000 0.261 141 M C 2.222 178.550 176.300 0.045 0.000 1.066 141 M CA 1.445 56.829 55.300 0.139 0.000 1.107 141 M CB -0.905 31.561 32.600 -0.222 0.000 1.356 141 M HN 0.336 nan 8.290 nan 0.000 0.406 142 S N 0.036 115.786 115.700 0.083 0.000 2.355 142 S HA -0.053 4.417 4.470 0.000 0.000 0.222 142 S C 1.839 176.502 174.600 0.105 0.000 1.031 142 S CA 1.285 59.554 58.200 0.115 0.000 0.993 142 S CB -0.516 62.845 63.200 0.268 0.000 0.859 142 S HN 0.487 nan 8.310 nan 0.000 0.453 143 L N 1.209 122.556 121.223 0.207 0.000 2.042 143 L HA -0.171 4.169 4.340 0.000 0.000 0.210 143 L C 2.792 179.764 176.870 0.170 0.000 1.076 143 L CA 1.345 56.279 54.840 0.156 0.000 0.749 143 L CB -0.709 41.531 42.059 0.302 0.000 0.893 143 L HN 0.334 nan 8.230 nan 0.000 0.432 144 A N -0.677 122.198 122.820 0.093 0.000 1.969 144 A HA -0.169 4.151 4.320 0.000 0.000 0.218 144 A C 2.344 179.656 177.584 -0.453 0.000 1.169 144 A CA 2.115 54.083 52.037 -0.116 0.000 0.635 144 A CB -0.784 17.916 19.000 -0.500 0.000 0.810 144 A HN 0.386 nan 8.150 nan 0.000 0.445 145 T N 0.630 114.912 114.554 -0.454 0.000 2.708 145 T HA -0.105 4.245 4.350 0.000 0.000 0.266 145 T C 1.796 176.481 174.700 -0.026 0.000 1.037 145 T CA 1.559 63.528 62.100 -0.219 0.000 1.146 145 T CB -0.400 68.458 68.868 -0.016 0.000 0.865 145 T HN 0.388 nan 8.240 nan 0.000 0.435 146 L N 0.745 121.841 121.223 -0.213 0.000 2.083 146 L HA -0.121 4.219 4.340 0.000 0.000 0.209 146 L C 3.045 179.804 176.870 -0.184 0.000 1.083 146 L CA 0.994 55.529 54.840 -0.508 0.000 0.752 146 L CB -0.549 40.608 42.059 -1.504 0.000 0.899 146 L HN 0.181 nan 8.230 nan 0.000 0.433 147 Q N -0.640 119.256 119.800 0.160 0.000 2.020 147 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 147 Q C 2.138 178.317 176.000 0.299 0.000 0.982 147 Q CA 1.903 57.970 55.803 0.441 0.000 0.838 147 Q CB -0.646 28.468 28.738 0.626 0.000 0.899 147 Q HN 0.498 nan 8.270 nan 0.000 0.423 148 Y N -0.151 120.128 120.300 -0.036 0.000 2.165 148 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 148 Y C 1.500 177.129 175.900 -0.450 0.000 1.155 148 Y CA 1.652 59.419 58.100 -0.556 0.000 1.164 148 Y CB -0.178 37.821 38.460 -0.767 0.000 0.978 148 Y HN 0.091 nan 8.280 nan 0.000 0.513 149 Y N -0.240 120.075 120.300 0.025 0.000 2.462 149 Y HA 0.116 4.667 4.550 0.000 0.000 0.261 149 Y C 1.081 176.977 175.900 -0.007 0.000 1.146 149 Y CA 0.413 58.507 58.100 -0.010 0.000 1.283 149 Y CB -0.305 38.185 38.460 0.050 0.000 1.090 149 Y HN 0.154 nan 8.280 nan 0.000 0.526 150 N N 1.845 120.639 118.700 0.157 0.000 2.727 150 N HA -0.226 4.514 4.740 0.000 0.000 0.249 150 N C -0.522 175.100 175.510 0.186 0.000 1.048 150 N CA 0.874 54.047 53.050 0.204 0.000 0.714 150 N CB -1.348 37.226 38.487 0.145 0.000 0.959 150 N HN 0.549 nan 8.380 nan 0.000 0.544 151 N N -1.351 117.415 118.700 0.110 0.000 2.380 151 N HA 0.069 4.809 4.740 0.000 0.000 0.255 151 N C 0.941 176.477 175.510 0.043 0.000 1.158 151 N CA -0.435 52.654 53.050 0.066 0.000 0.878 151 N CB -0.733 37.764 38.487 0.017 0.000 1.138 151 N HN 0.400 nan 8.380 nan 0.000 0.509 152 W N 1.675 123.020 121.300 0.076 0.000 2.341 152 W HA -0.164 4.496 4.660 0.000 0.000 0.283 152 W C 2.195 178.741 176.519 0.045 0.000 1.215 152 W CA 2.065 59.450 57.345 0.066 0.000 1.211 152 W CB -0.378 29.118 29.460 0.061 0.000 1.131 152 W HN 0.247 nan 8.180 nan 0.000 0.552 153 T N -4.096 110.604 114.554 0.243 0.000 2.977 153 T HA -0.128 4.222 4.350 0.000 0.000 0.271 153 T C 1.546 176.304 174.700 0.097 0.000 1.105 153 T CA 1.424 63.612 62.100 0.146 0.000 1.116 153 T CB -0.548 68.382 68.868 0.102 0.000 0.878 153 T HN -0.038 nan 8.240 nan 0.000 0.509 154 S N 0.435 116.180 115.700 0.075 0.000 2.561 154 S HA 0.228 4.698 4.470 0.000 0.000 0.225 154 S C 0.500 175.126 174.600 0.042 0.000 0.977 154 S CA -0.151 58.069 58.200 0.033 0.000 0.926 154 S CB -0.100 63.096 63.200 -0.007 0.000 0.769 154 S HN 0.420 nan 8.310 nan 0.000 0.533 155 V N 1.653 121.619 119.914 0.086 0.000 2.448 155 V HA 0.397 4.517 4.120 0.000 0.000 0.295 155 V C 0.903 177.060 176.094 0.104 0.000 1.025 155 V CA -0.742 61.618 62.300 0.100 0.000 0.859 155 V CB 1.840 33.746 31.823 0.138 0.000 0.988 155 V HN 0.150 nan 8.190 nan 0.000 0.431 156 R N 3.523 124.074 120.500 0.085 0.000 2.062 156 R HA 0.265 4.605 4.340 0.000 0.000 0.218 156 R C 0.274 176.620 176.300 0.076 0.000 1.161 156 R CA 0.618 56.764 56.100 0.078 0.000 0.994 156 R CB 0.398 30.746 30.300 0.079 0.000 0.888 156 R HN 0.599 nan 8.270 nan 0.000 0.442 157 K N -0.076 120.386 120.400 0.104 0.000 2.375 157 K HA 0.260 4.580 4.320 0.000 0.000 0.249 157 K C -1.753 174.943 176.600 0.159 0.000 0.942 157 K CA -0.668 55.710 56.287 0.152 0.000 0.806 157 K CB 2.401 35.037 32.500 0.226 0.000 1.227 157 K HN -0.045 nan 8.250 nan 0.000 0.430 158 F N 3.526 123.472 119.950 -0.006 0.000 2.499 158 F HA 0.468 4.995 4.527 0.000 0.000 0.333 158 F C -1.033 174.947 175.800 0.300 0.000 1.138 158 F CA -0.751 57.288 58.000 0.064 0.000 0.945 158 F CB 0.788 39.719 39.000 -0.116 0.000 1.181 158 F HN 0.333 nan 8.300 nan 0.000 0.435 159 I N 5.310 125.893 120.570 0.023 0.000 2.339 159 I HA 0.229 4.399 4.170 0.000 0.000 0.290 159 I C -0.706 175.497 176.117 0.142 0.000 0.994 159 I CA -0.804 60.628 61.300 0.220 0.000 1.191 159 I CB 1.469 39.531 38.000 0.105 0.000 1.343 159 I HN 0.518 nan 8.210 nan 0.000 0.458 160 N N 8.597 127.563 118.700 0.443 0.000 2.462 160 N HA 0.346 5.086 4.740 0.000 0.000 0.242 160 N C -1.312 174.338 175.510 0.233 0.000 1.010 160 N CA -0.271 53.026 53.050 0.411 0.000 0.939 160 N CB 0.623 39.453 38.487 0.572 0.000 1.127 160 N HN 0.512 nan 8.380 nan 0.000 0.509 161 L N 3.197 124.532 121.223 0.185 0.000 2.272 161 L HA 0.531 4.871 4.340 0.000 0.000 0.284 161 L C 0.794 177.729 176.870 0.109 0.000 1.045 161 L CA -0.932 54.001 54.840 0.155 0.000 0.842 161 L CB 0.911 43.102 42.059 0.221 0.000 1.224 161 L HN 0.761 nan 8.230 nan 0.000 0.430 162 A N 2.312 125.135 122.820 0.004 0.000 2.822 162 A HA -0.142 4.178 4.320 0.000 0.000 0.287 162 A C 0.881 178.422 177.584 -0.070 0.000 1.479 162 A CA 0.581 52.574 52.037 -0.073 0.000 0.779 162 A CB -2.115 16.784 19.000 -0.168 0.000 1.022 162 A HN 0.866 nan 8.150 nan 0.000 0.532 163 G N -1.026 107.770 108.800 -0.005 0.000 2.527 163 G HA2 0.549 4.510 3.960 0.000 0.000 0.248 163 G HA3 0.549 4.510 3.960 0.000 0.000 0.248 163 G C 0.760 175.672 174.900 0.020 0.000 1.231 163 G CA 0.210 45.336 45.100 0.044 0.000 0.838 163 G HN 1.683 nan 8.290 nan 0.000 0.570 164 G N 0.431 109.273 108.800 0.071 0.000 3.939 164 G HA2 0.302 4.262 3.960 0.000 0.000 0.268 164 G HA3 0.302 4.262 3.960 0.000 0.000 0.268 164 G C 1.043 176.076 174.900 0.222 0.000 1.172 164 G CA -0.431 44.697 45.100 0.047 0.000 1.614 164 G HN 0.552 nan 8.290 nan 0.000 0.639 165 I N -0.464 120.163 120.570 0.096 0.000 2.361 165 I HA -0.100 4.070 4.170 0.000 0.000 0.251 165 I C 2.228 178.385 176.117 0.067 0.000 1.133 165 I CA 0.938 62.275 61.300 0.062 0.000 1.413 165 I CB 0.232 38.148 38.000 -0.141 0.000 1.073 165 I HN 0.212 nan 8.210 nan 0.000 0.424 166 R N 0.689 121.219 120.500 0.050 0.000 2.609 166 R HA 0.332 4.672 4.340 0.000 0.000 0.326 166 R C 0.572 176.937 176.300 0.109 0.000 1.090 166 R CA 0.341 56.480 56.100 0.065 0.000 1.072 166 R CB 0.449 30.774 30.300 0.041 0.000 1.330 166 R HN 0.349 nan 8.270 nan 0.000 0.572 167 G N 1.274 110.168 108.800 0.158 0.000 2.741 167 G HA2 -0.267 3.693 3.960 0.000 0.000 0.222 167 G HA3 -0.267 3.693 3.960 0.000 0.000 0.222 167 G C -0.762 174.193 174.900 0.091 0.000 1.364 167 G CA -0.884 44.324 45.100 0.181 0.000 0.866 167 G HN 0.150 nan 8.290 nan 0.000 0.555 168 L N -0.421 120.812 121.223 0.016 0.000 2.381 168 L HA 0.420 4.760 4.340 0.000 0.000 0.274 168 L C 0.550 177.454 176.870 0.056 0.000 0.988 168 L CA -1.018 53.817 54.840 -0.008 0.000 0.824 168 L CB 1.848 43.814 42.059 -0.155 0.000 1.263 168 L HN 0.616 nan 8.230 nan 0.000 0.410 169 Y N 0.560 120.801 120.300 -0.098 0.000 2.439 169 Y HA -0.164 4.386 4.550 0.000 0.000 0.292 169 Y C 2.644 178.643 175.900 0.164 0.000 1.130 169 Y CA 0.889 58.988 58.100 -0.002 0.000 1.254 169 Y CB -0.356 38.235 38.460 0.219 0.000 1.000 169 Y HN 0.750 nan 8.280 nan 0.000 0.554 170 S N -2.271 113.654 115.700 0.374 0.000 2.469 170 S HA -0.177 4.293 4.470 0.000 0.000 0.238 170 S C 1.952 176.858 174.600 0.511 0.000 0.998 170 S CA 1.130 59.630 58.200 0.501 0.000 0.957 170 S CB -1.174 62.382 63.200 0.594 0.000 0.764 170 S HN 0.448 nan 8.310 nan 0.000 0.514 171 c N 0.370 119.080 118.600 0.184 0.000 2.481 171 c HA 0.234 4.804 4.570 0.000 0.000 0.275 171 c C 2.144 176.262 174.090 0.047 0.000 1.419 171 c CA -0.280 56.083 56.329 0.057 0.000 1.773 171 c CB -1.732 40.698 42.510 -0.133 0.000 1.862 171 c HN 0.600 nan 8.230 nan 0.000 0.530 172 Y N -0.392 119.777 120.300 -0.218 0.000 2.145 172 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 172 Y C 2.427 178.385 175.900 0.096 0.000 1.145 172 Y CA 1.989 59.793 58.100 -0.493 0.000 1.148 172 Y CB -1.006 36.637 38.460 -1.362 0.000 0.981 172 Y HN 0.422 nan 8.280 nan 0.000 0.507 173 Y N 0.453 120.956 120.300 0.339 0.000 2.200 173 Y HA -0.236 4.314 4.550 0.000 0.000 0.290 173 Y C 2.451 178.556 175.900 0.342 0.000 1.137 173 Y CA 2.067 60.430 58.100 0.438 0.000 1.163 173 Y CB -0.722 37.990 38.460 0.419 0.000 0.988 173 Y HN 0.045 nan 8.280 nan 0.000 0.518 174 T N 0.121 114.866 114.554 0.319 0.000 2.720 174 T HA 0.105 4.455 4.350 0.000 0.000 0.268 174 T C 0.848 175.586 174.700 0.062 0.000 1.037 174 T CA 1.459 63.660 62.100 0.168 0.000 1.144 174 T CB -1.196 67.840 68.868 0.281 0.000 0.864 174 T HN 0.758 nan 8.240 nan 0.000 0.444 175 G N 0.292 109.195 108.800 0.172 0.000 2.663 175 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 175 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 175 G C -0.014 174.728 174.900 -0.262 0.000 1.246 175 G CA -0.241 44.849 45.100 -0.016 0.000 0.795 175 G HN 0.494 nan 8.290 nan 0.000 0.627 176 Y N -1.702 118.154 120.300 -0.740 0.000 2.511 176 Y HA 0.612 5.162 4.550 0.000 0.000 0.279 176 Y C 1.634 177.262 175.900 -0.454 0.000 1.157 176 Y CA 0.729 58.264 58.100 -0.942 0.000 1.300 176 Y CB 0.215 37.653 38.460 -1.703 0.000 1.052 176 Y HN 1.415 nan 8.280 nan 0.000 0.529 177 A N 0.759 123.216 122.820 -0.606 0.000 2.992 177 A HA 0.245 4.565 4.320 0.000 0.000 0.263 177 A C -0.651 176.764 177.584 -0.282 0.000 0.928 177 A CA -0.575 51.244 52.037 -0.363 0.000 1.061 177 A CB -0.545 18.238 19.000 -0.362 0.000 1.173 177 A HN 0.266 nan 8.150 nan 0.000 0.482 178 N N 1.261 119.820 118.700 -0.236 0.000 2.437 178 N HA 0.389 5.129 4.740 0.000 0.000 0.243 178 N C 1.115 176.548 175.510 -0.129 0.000 1.041 178 N CA 0.517 53.468 53.050 -0.165 0.000 0.940 178 N CB 1.467 39.874 38.487 -0.133 0.000 1.133 178 N HN 0.337 nan 8.380 nan 0.000 0.506 179 A N 3.532 126.299 122.820 -0.087 0.000 2.070 179 A HA -0.066 4.254 4.320 0.000 0.000 0.220 179 A C 1.714 179.303 177.584 0.008 0.000 1.159 179 A CA 1.724 53.745 52.037 -0.027 0.000 0.656 179 A CB -0.269 18.735 19.000 0.008 0.000 0.800 179 A HN 0.688 nan 8.150 nan 0.000 0.453 180 A N -1.708 121.083 122.820 -0.048 0.000 2.275 180 A HA 0.596 4.916 4.320 0.000 0.000 0.212 180 A C 1.048 178.404 177.584 -0.381 0.000 1.201 180 A CA 0.877 52.858 52.037 -0.094 0.000 0.843 180 A CB -0.251 18.753 19.000 0.006 0.000 0.873 180 A HN 1.270 nan 8.150 nan 0.000 0.492 181 A N 0.096 122.738 122.820 -0.297 0.000 3.474 181 A HA 0.551 4.871 4.320 0.000 0.000 0.251 181 A C -1.929 175.533 177.584 -0.204 0.000 1.062 181 A CA -0.510 51.372 52.037 -0.258 0.000 0.945 181 A CB 0.409 19.384 19.000 -0.042 0.000 1.296 181 A HN 0.103 nan 8.150 nan 0.000 0.592 182 P HA -0.113 nan 4.420 nan 0.000 0.230 182 P C 1.410 178.626 177.300 -0.140 0.000 1.158 182 P CA 1.361 64.348 63.100 -0.190 0.000 0.769 182 P CB 0.072 31.669 31.700 -0.172 0.000 0.807 183 T N -1.033 113.471 114.554 -0.084 0.000 2.849 183 T HA -0.120 4.230 4.350 0.000 0.000 0.270 183 T C 1.348 175.960 174.700 -0.146 0.000 1.066 183 T CA 1.202 63.242 62.100 -0.100 0.000 1.130 183 T CB -0.747 68.028 68.868 -0.153 0.000 0.864 183 T HN 0.126 nan 8.240 nan 0.000 0.481 184 c N 2.102 120.591 118.600 -0.184 0.000 2.578 184 c HA 0.477 5.047 4.570 0.000 0.000 0.285 184 c C 1.593 175.687 174.090 0.007 0.000 1.297 184 c CA -1.216 55.054 56.329 -0.099 0.000 1.690 184 c CB -1.708 40.746 42.510 -0.093 0.000 1.773 184 c HN 0.606 nan 8.230 nan 0.000 0.594 185 G N 1.582 110.334 108.800 -0.080 0.000 2.544 185 G HA2 0.386 4.346 3.960 0.000 0.000 0.242 185 G HA3 0.386 4.346 3.960 0.000 0.000 0.242 185 G C 0.521 175.421 174.900 -0.000 0.000 1.247 185 G CA 0.195 45.238 45.100 -0.094 0.000 0.840 185 G HN 0.553 nan 8.290 nan 0.000 0.578 186 S N 0.401 116.079 115.700 -0.036 0.000 2.549 186 S HA 0.229 4.699 4.470 0.000 0.000 0.260 186 S C 0.511 175.127 174.600 0.026 0.000 1.217 186 S CA -0.457 57.726 58.200 -0.028 0.000 1.001 186 S CB 0.310 63.377 63.200 -0.222 0.000 1.059 186 S HN 0.799 nan 8.310 nan 0.000 0.537 187 Q N 1.083 120.900 119.800 0.028 0.000 2.314 187 Q HA 0.123 4.464 4.340 0.000 0.000 0.258 187 Q C -0.149 175.886 176.000 0.058 0.000 0.954 187 Q CA -0.422 55.447 55.803 0.109 0.000 0.890 187 Q CB 0.418 29.223 28.738 0.112 0.000 1.210 187 Q HN 0.660 nan 8.270 nan 0.000 0.410 188 N N 3.067 121.819 118.700 0.087 0.000 2.454 188 N HA -0.139 4.601 4.740 0.000 0.000 0.260 188 N C 0.250 175.795 175.510 0.058 0.000 1.218 188 N CA 0.340 53.436 53.050 0.077 0.000 0.904 188 N CB 0.439 38.988 38.487 0.104 0.000 1.065 188 N HN 0.752 nan 8.380 nan 0.000 0.462 189 Y N 4.829 125.057 120.300 -0.121 0.000 2.256 189 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 189 Y C 0.596 176.248 175.900 -0.413 0.000 1.155 189 Y CA 1.740 59.642 58.100 -0.330 0.000 1.203 189 Y CB 0.028 38.165 38.460 -0.538 0.000 0.980 189 Y HN 0.648 nan 8.280 nan 0.000 0.530 190 Y N -1.467 118.884 120.300 0.085 0.000 2.467 190 Y HA 0.238 4.788 4.550 0.000 0.000 0.250 190 Y C 0.227 176.155 175.900 0.047 0.000 1.155 190 Y CA -0.173 57.951 58.100 0.039 0.000 1.249 190 Y CB 0.345 38.871 38.460 0.110 0.000 1.146 190 Y HN -0.055 nan 8.280 nan 0.000 0.524 191 N N -0.314 118.489 118.700 0.172 0.000 2.571 191 N HA 0.039 4.779 4.740 0.000 0.000 0.286 191 N C 0.292 175.920 175.510 0.198 0.000 1.138 191 N CA 0.281 53.452 53.050 0.202 0.000 0.859 191 N CB 1.411 40.038 38.487 0.234 0.000 1.414 191 N HN 0.020 nan 8.380 nan 0.000 0.529 192 S N 2.242 118.039 115.700 0.162 0.000 2.515 192 S HA -0.032 4.438 4.470 0.000 0.000 0.231 192 S C 0.877 175.630 174.600 0.255 0.000 0.987 192 S CA 0.631 58.900 58.200 0.115 0.000 0.936 192 S CB -0.312 62.843 63.200 -0.075 0.000 0.766 192 S HN 0.570 nan 8.310 nan 0.000 0.528 193 Y N 1.919 122.490 120.300 0.452 0.000 2.457 193 Y HA 0.333 4.883 4.550 0.000 0.000 0.263 193 Y C 0.606 176.740 175.900 0.390 0.000 1.164 193 Y CA -0.180 58.238 58.100 0.530 0.000 1.274 193 Y CB 0.164 38.984 38.460 0.600 0.000 1.097 193 Y HN 0.183 nan 8.280 nan 0.000 0.523 194 T N 2.984 117.779 114.554 0.402 0.000 2.758 194 T HA 0.510 4.860 4.350 0.000 0.000 0.285 194 T C -0.862 173.983 174.700 0.242 0.000 0.981 194 T CA -0.376 61.870 62.100 0.243 0.000 0.965 194 T CB 0.061 69.041 68.868 0.187 0.000 0.927 194 T HN 0.146 nan 8.240 nan 0.000 0.448 195 F N 0.117 120.026 119.950 -0.069 0.000 2.693 195 F HA 0.839 5.367 4.527 0.000 0.000 0.309 195 F C -0.108 175.648 175.800 -0.074 0.000 1.129 195 F CA -1.258 56.655 58.000 -0.145 0.000 0.948 195 F CB 0.767 39.581 39.000 -0.309 0.000 1.315 195 F HN 0.653 nan 8.300 nan 0.000 0.447 196 G N 0.260 109.031 108.800 -0.048 0.000 3.107 196 G HA2 0.486 4.446 3.960 0.000 0.000 0.232 196 G HA3 0.486 4.446 3.960 0.000 0.000 0.232 196 G C -1.180 173.651 174.900 -0.114 0.000 1.339 196 G CA -0.871 44.117 45.100 -0.187 0.000 1.033 196 G HN 0.567 nan 8.290 nan 0.000 0.567 197 F N -0.328 119.652 119.950 0.049 0.000 2.692 197 F HA 0.379 4.906 4.527 0.000 0.000 0.303 197 F C 0.572 176.327 175.800 -0.074 0.000 1.114 197 F CA -0.911 57.094 58.000 0.009 0.000 1.361 197 F CB -0.150 38.782 39.000 -0.114 0.000 1.063 197 F HN 0.112 nan 8.300 nan 0.000 0.550 198 F N 3.560 123.468 119.950 -0.071 0.000 2.543 198 F HA 0.238 4.765 4.527 0.000 0.000 0.375 198 F C -2.099 173.530 175.800 -0.285 0.000 1.075 198 F CA -2.935 54.919 58.000 -0.244 0.000 1.225 198 F CB 0.242 39.098 39.000 -0.241 0.000 1.099 198 F HN -0.167 nan 8.300 nan 0.000 0.561 199 P HA -0.012 nan 4.420 nan 0.000 0.271 199 P C -0.954 176.140 177.300 -0.343 0.000 1.220 199 P CA -0.106 62.666 63.100 -0.547 0.000 0.768 199 P CB 0.514 31.698 31.700 -0.861 0.000 0.848 200 E N 2.278 122.359 120.200 -0.197 0.000 2.392 200 E HA 0.411 4.761 4.350 0.000 0.000 0.264 200 E C 0.353 176.815 176.600 -0.230 0.000 1.024 200 E CA 0.105 56.341 56.400 -0.274 0.000 0.903 200 E CB 0.008 29.574 29.700 -0.223 0.000 0.963 200 E HN 0.671 nan 8.360 nan 0.000 0.432 201 G N 3.047 111.566 108.800 -0.468 0.000 2.369 201 G HA2 -0.057 3.904 3.960 0.000 0.000 0.293 201 G HA3 -0.057 3.904 3.960 0.000 0.000 0.293 201 G C -1.801 172.972 174.900 -0.212 0.000 1.301 201 G CA -0.883 44.086 45.100 -0.219 0.000 0.913 201 G HN 0.526 nan 8.290 nan 0.000 0.540 202 W N 0.041 121.479 121.300 0.230 0.000 2.303 202 W HA 0.559 5.219 4.660 0.000 0.000 0.318 202 W C -0.254 176.411 176.519 0.244 0.000 1.362 202 W CA 0.435 57.931 57.345 0.251 0.000 1.234 202 W CB 0.630 30.229 29.460 0.232 0.000 1.248 202 W HN 0.526 nan 8.180 nan 0.000 0.546 203 Y N 3.840 124.331 120.300 0.319 0.000 2.315 203 Y HA 0.217 4.767 4.550 0.000 0.000 0.324 203 Y C -0.683 175.418 175.900 0.334 0.000 1.062 203 Y CA -2.240 56.008 58.100 0.247 0.000 1.159 203 Y CB -0.211 38.474 38.460 0.375 0.000 1.145 203 Y HN 0.462 nan 8.280 nan 0.000 0.442 204 Y N 4.084 124.370 120.300 -0.022 0.000 3.225 204 Y HA -0.217 4.333 4.550 -0.000 0.000 0.211 204 Y C 1.499 177.469 175.900 0.117 0.000 1.223 204 Y CA 1.600 59.680 58.100 -0.033 0.000 1.284 204 Y CB -1.327 37.015 38.460 -0.197 0.000 1.367 204 Y HN 1.096 nan 8.280 nan 0.000 0.566 205 G N -2.184 106.804 108.800 0.312 0.000 2.179 205 G HA2 -0.189 3.771 3.960 0.000 0.000 0.260 205 G HA3 -0.189 3.771 3.960 0.000 0.000 0.260 205 G C -0.224 175.010 174.900 0.557 0.000 0.977 205 G CA -0.082 45.226 45.100 0.346 0.000 0.641 205 G HN 0.681 nan 8.290 nan 0.000 0.533 206 V N -0.003 120.240 119.914 0.549 0.000 2.487 206 V HA 0.632 4.752 4.120 0.000 0.000 0.298 206 V C -0.070 176.162 176.094 0.229 0.000 1.028 206 V CA -0.941 61.608 62.300 0.414 0.000 0.860 206 V CB 1.750 33.743 31.823 0.283 0.000 0.991 206 V HN 0.368 nan 8.190 nan 0.000 0.427 207 W N 5.668 126.722 121.300 -0.411 0.000 2.345 207 W HA 0.570 5.230 4.660 0.000 0.000 0.308 207 W C -0.568 175.695 176.519 -0.428 0.000 1.273 207 W CA -0.246 56.608 57.345 -0.819 0.000 1.243 207 W CB 1.048 29.581 29.460 -1.544 0.000 1.260 207 W HN 0.385 nan 8.180 nan 0.000 0.509 208 V N 6.652 125.971 119.914 -0.992 0.000 2.370 208 V HA 0.175 4.295 4.120 0.000 0.000 0.279 208 V C 0.303 175.617 176.094 -1.301 0.000 1.029 208 V CA -0.839 60.886 62.300 -0.960 0.000 0.870 208 V CB 1.074 32.415 31.823 -0.804 0.000 0.984 208 V HN 0.537 nan 8.190 nan 0.000 0.451 209 S N 4.747 119.836 115.700 -1.018 0.000 2.481 209 S HA 0.319 4.789 4.470 0.000 0.000 0.276 209 S C -0.017 174.321 174.600 -0.438 0.000 1.247 209 S CA -0.269 57.434 58.200 -0.829 0.000 1.053 209 S CB -0.189 62.837 63.200 -0.289 0.000 0.925 209 S HN 0.798 nan 8.310 nan 0.000 0.491 210 N N 5.607 124.100 118.700 -0.346 0.000 2.839 210 N HA 0.337 5.077 4.740 0.000 0.000 0.230 210 N C -2.507 172.927 175.510 -0.126 0.000 1.388 210 N CA -1.502 51.465 53.050 -0.138 0.000 0.747 210 N CB 1.502 39.949 38.487 -0.066 0.000 1.411 210 N HN 0.221 nan 8.380 nan 0.000 0.556 211 P HA -0.085 nan 4.420 nan 0.000 0.217 211 P C 0.896 177.991 177.300 -0.341 0.000 1.151 211 P CA 1.390 64.326 63.100 -0.273 0.000 0.849 211 P CB 0.116 31.556 31.700 -0.434 0.000 0.787 212 W N -0.232 120.816 121.300 -0.420 0.000 2.358 212 W HA -0.133 4.527 4.660 0.000 0.000 0.303 212 W C 2.450 178.788 176.519 -0.302 0.000 1.208 212 W CA 2.149 59.168 57.345 -0.544 0.000 1.274 212 W CB -1.892 26.797 29.460 -1.286 0.000 1.138 212 W HN 0.026 nan 8.180 nan 0.000 0.515 213 T N -3.174 111.385 114.554 0.009 0.000 3.081 213 T HA 0.315 4.665 4.350 0.000 0.000 0.255 213 T C 1.190 175.887 174.700 -0.006 0.000 1.113 213 T CA 0.442 62.563 62.100 0.035 0.000 1.082 213 T CB -0.549 68.349 68.868 0.049 0.000 0.939 213 T HN 0.030 nan 8.240 nan 0.000 0.506 214 G N 0.828 109.601 108.800 -0.045 0.000 2.508 214 G HA2 0.482 4.442 3.960 0.000 0.000 0.278 214 G HA3 0.482 4.442 3.960 0.000 0.000 0.278 214 G C -0.845 174.037 174.900 -0.030 0.000 1.389 214 G CA -0.546 44.536 45.100 -0.030 0.000 1.050 214 G HN 0.399 nan 8.290 nan 0.000 0.522 215 S N -2.089 113.606 115.700 -0.009 0.000 2.532 215 S HA 0.559 5.029 4.470 0.000 0.000 0.299 215 S C 0.554 175.135 174.600 -0.031 0.000 1.105 215 S CA 0.702 58.888 58.200 -0.023 0.000 1.018 215 S CB 1.047 64.248 63.200 0.000 0.000 1.021 215 S HN 2.268 nan 8.310 nan 0.000 0.483 216 G N 2.644 111.404 108.800 -0.067 0.000 2.179 216 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 216 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 216 G C 0.116 174.955 174.900 -0.102 0.000 0.990 216 G CA 0.193 45.249 45.100 -0.073 0.000 0.646 216 G HN 0.924 nan 8.290 nan 0.000 0.517 217 S N -0.408 115.209 115.700 -0.137 0.000 2.681 217 S HA 0.627 5.097 4.470 0.000 0.000 0.299 217 S C 1.528 175.979 174.600 -0.248 0.000 1.113 217 S CA 0.185 58.273 58.200 -0.187 0.000 1.013 217 S CB 1.631 64.704 63.200 -0.213 0.000 1.076 217 S HN 0.273 nan 8.310 nan 0.000 0.534 218 T N 2.453 116.844 114.554 -0.271 0.000 2.665 218 T HA -0.120 4.230 4.350 0.000 0.000 0.268 218 T C 1.116 175.578 174.700 -0.396 0.000 1.035 218 T CA 1.476 63.403 62.100 -0.288 0.000 1.151 218 T CB -0.305 68.406 68.868 -0.261 0.000 0.862 218 T HN 0.438 nan 8.240 nan 0.000 0.438 219 N N 1.253 119.575 118.700 -0.631 0.000 2.314 219 N HA 0.129 4.869 4.740 0.000 0.000 0.200 219 N C -0.258 174.779 175.510 -0.788 0.000 1.135 219 N CA 0.017 52.457 53.050 -1.016 0.000 0.835 219 N CB 0.106 37.322 38.487 -2.119 0.000 0.989 219 N HN 0.189 nan 8.380 nan 0.000 0.478 220 S N 1.293 116.721 115.700 -0.453 0.000 2.506 220 S HA 0.091 4.561 4.470 0.000 0.000 0.291 220 S C 1.691 176.209 174.600 -0.137 0.000 1.230 220 S CA -0.050 57.996 58.200 -0.256 0.000 1.107 220 S CB 0.452 63.544 63.200 -0.179 0.000 0.942 220 S HN 0.239 nan 8.310 nan 0.000 0.502 221 M N 3.081 122.660 119.600 -0.034 0.000 2.117 221 M HA -0.170 4.311 4.480 0.000 0.000 0.262 221 M C 2.415 178.797 176.300 0.136 0.000 1.065 221 M CA 1.455 56.814 55.300 0.099 0.000 1.114 221 M CB -0.385 32.320 32.600 0.175 0.000 1.361 221 M HN 0.670 nan 8.290 nan 0.000 0.408 222 R N -0.143 120.401 120.500 0.073 0.000 2.241 222 R HA -0.116 4.224 4.340 0.000 0.000 0.224 222 R C 0.446 176.791 176.300 0.075 0.000 1.101 222 R CA 1.490 57.660 56.100 0.118 0.000 0.995 222 R CB -0.416 29.898 30.300 0.024 0.000 0.870 222 R HN 0.309 nan 8.270 nan 0.000 0.463 223 D N 0.402 120.778 120.400 -0.041 0.000 2.360 223 D HA 0.099 4.739 4.640 0.000 0.000 0.210 223 D C 1.709 177.866 176.300 -0.239 0.000 1.047 223 D CA 0.322 54.243 54.000 -0.132 0.000 0.854 223 D CB 0.112 40.834 40.800 -0.131 0.000 0.936 223 D HN 0.261 nan 8.370 nan 0.000 0.514 224 M N 0.671 120.112 119.600 -0.263 0.000 2.108 224 M HA -0.102 4.378 4.480 0.000 0.000 0.261 224 M C -0.742 175.154 176.300 -0.674 0.000 1.066 224 M CA 1.708 56.759 55.300 -0.416 0.000 1.107 224 M CB -1.226 31.204 32.600 -0.283 0.000 1.356 224 M HN -0.061 nan 8.290 nan 0.000 0.406 225 P HA -0.138 nan 4.420 nan 0.000 0.216 225 P C 1.006 178.012 177.300 -0.490 0.000 1.150 225 P CA 1.825 64.261 63.100 -1.106 0.000 0.837 225 P CB -0.177 30.742 31.700 -1.301 0.000 0.786 226 A N -0.431 122.162 122.820 -0.378 0.000 2.070 226 A HA -0.181 4.139 4.320 0.000 0.000 0.220 226 A C 1.912 179.359 177.584 -0.228 0.000 1.159 226 A CA 1.514 53.406 52.037 -0.243 0.000 0.656 226 A CB -0.878 18.006 19.000 -0.192 0.000 0.800 226 A HN 0.216 nan 8.150 nan 0.000 0.453 227 K N -1.145 119.078 120.400 -0.295 0.000 2.361 227 K HA 0.116 4.436 4.320 0.000 0.000 0.194 227 K C -0.033 176.371 176.600 -0.328 0.000 1.032 227 K CA 0.115 56.230 56.287 -0.287 0.000 1.048 227 K CB 0.451 32.762 32.500 -0.315 0.000 0.842 227 K HN 0.104 nan 8.250 nan 0.000 0.526 228 R N 1.190 121.480 120.500 -0.350 0.000 2.738 228 R HA 0.082 4.422 4.340 0.000 0.000 0.280 228 R C 0.556 176.805 176.300 -0.086 0.000 1.456 228 R CA 0.017 55.929 56.100 -0.313 0.000 1.612 228 R CB 0.219 30.144 30.300 -0.625 0.000 1.286 228 R HN 0.148 nan 8.270 nan 0.000 0.660 229 T N -2.952 111.552 114.554 -0.085 0.000 3.007 229 T HA -0.053 4.297 4.350 0.000 0.000 0.270 229 T C 1.681 176.380 174.700 -0.001 0.000 1.107 229 T CA 1.096 63.174 62.100 -0.036 0.000 1.118 229 T CB 0.200 69.036 68.868 -0.053 0.000 0.889 229 T HN 0.237 nan 8.240 nan 0.000 0.506 230 A N 0.795 123.616 122.820 0.001 0.000 2.169 230 A HA 0.468 4.788 4.320 0.000 0.000 0.212 230 A C 0.974 178.576 177.584 0.030 0.000 1.153 230 A CA -0.051 51.998 52.037 0.020 0.000 0.756 230 A CB -0.143 18.873 19.000 0.027 0.000 0.813 230 A HN 0.436 nan 8.150 nan 0.000 0.471 231 V N 1.119 121.048 119.914 0.025 0.000 2.439 231 V HA 0.296 4.416 4.120 0.000 0.000 0.282 231 V C 0.162 176.165 176.094 -0.151 0.000 1.039 231 V CA -0.469 61.787 62.300 -0.073 0.000 0.913 231 V CB 1.472 33.214 31.823 -0.135 0.000 0.983 231 V HN 0.273 nan 8.190 nan 0.000 0.460 232 S N 4.827 120.442 115.700 -0.140 0.000 2.513 232 S HA 0.655 5.125 4.470 0.000 0.000 0.276 232 S C -0.661 173.782 174.600 -0.262 0.000 1.254 232 S CA -0.152 57.978 58.200 -0.117 0.000 1.053 232 S CB 0.255 63.478 63.200 0.040 0.000 0.958 232 S HN 0.446 nan 8.310 nan 0.000 0.491 233 F N 2.180 121.987 119.950 -0.238 0.000 2.508 233 F HA 0.607 5.135 4.527 0.000 0.000 0.325 233 F C -0.397 175.226 175.800 -0.294 0.000 1.090 233 F CA -0.701 57.228 58.000 -0.118 0.000 0.945 233 F CB 1.329 40.099 39.000 -0.383 0.000 1.156 233 F HN 0.490 nan 8.300 nan 0.000 0.463 234 Y N -0.312 120.278 120.300 0.482 0.000 2.562 234 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 234 Y C -0.431 175.754 175.900 0.475 0.000 1.045 234 Y CA -1.078 57.251 58.100 0.381 0.000 1.028 234 Y CB 2.666 41.270 38.460 0.240 0.000 1.297 234 Y HN 0.368 nan 8.280 nan 0.000 0.463 235 T N 3.493 118.349 114.554 0.504 0.000 2.921 235 T HA 0.606 4.956 4.350 0.000 0.000 0.297 235 T C -1.072 173.729 174.700 0.169 0.000 1.013 235 T CA -0.710 61.601 62.100 0.352 0.000 0.990 235 T CB 0.876 69.952 68.868 0.346 0.000 1.023 235 T HN 0.363 nan 8.240 nan 0.000 0.447 236 L N 2.200 123.458 121.223 0.059 0.000 2.334 236 L HA 0.858 5.198 4.340 0.000 0.000 0.276 236 L C 0.073 176.816 176.870 -0.212 0.000 1.014 236 L CA -0.780 54.003 54.840 -0.096 0.000 0.815 236 L CB 1.970 43.973 42.059 -0.093 0.000 1.268 236 L HN 0.622 nan 8.230 nan 0.000 0.428 237 S N 0.712 116.162 115.700 -0.417 0.000 2.546 237 S HA 0.677 5.148 4.470 0.000 0.000 0.274 237 S C 0.132 174.509 174.600 -0.372 0.000 1.121 237 S CA 0.042 57.940 58.200 -0.503 0.000 0.887 237 S CB 2.034 64.563 63.200 -1.118 0.000 1.094 237 S HN 0.681 nan 8.310 nan 0.000 0.474 238 A N 2.612 125.304 122.820 -0.213 0.000 2.275 238 A HA 0.596 4.916 4.320 0.000 0.000 0.212 238 A C 1.561 179.091 177.584 -0.090 0.000 1.201 238 A CA 0.854 52.830 52.037 -0.102 0.000 0.843 238 A CB -1.399 17.598 19.000 -0.005 0.000 0.873 238 A HN 2.079 nan 8.150 nan 0.000 0.492 239 G N 0.017 108.709 108.800 -0.181 0.000 2.651 239 G HA2 -0.385 3.575 3.960 0.000 0.000 0.315 239 G HA3 -0.385 3.575 3.960 0.000 0.000 0.315 239 G C 0.580 175.354 174.900 -0.210 0.000 1.258 239 G CA 0.822 45.804 45.100 -0.197 0.000 1.002 239 G HN 0.479 nan 8.290 nan 0.000 0.551 240 F N 1.468 121.389 119.950 -0.048 0.000 2.546 240 F HA 0.151 4.678 4.527 0.000 0.000 0.298 240 F C 2.524 178.363 175.800 0.065 0.000 1.120 240 F CA 1.707 59.659 58.000 -0.081 0.000 1.456 240 F CB -0.083 38.936 39.000 0.031 0.000 1.088 240 F HN 0.194 nan 8.300 nan 0.000 0.572 241 K N -0.441 120.091 120.400 0.219 0.000 2.487 241 K HA -0.039 4.281 4.320 0.000 0.000 0.192 241 K C 0.238 176.926 176.600 0.147 0.000 1.027 241 K CA 0.157 56.556 56.287 0.187 0.000 1.054 241 K CB -0.176 32.413 32.500 0.148 0.000 0.824 241 K HN -0.062 nan 8.250 nan 0.000 0.510 242 D N 1.379 121.841 120.400 0.103 0.000 2.365 242 D HA -0.044 4.596 4.640 0.000 0.000 0.237 242 D C 0.924 177.275 176.300 0.086 0.000 1.190 242 D CA -0.002 54.059 54.000 0.102 0.000 0.867 242 D CB 0.908 41.745 40.800 0.062 0.000 1.050 242 D HN 0.183 nan 8.370 nan 0.000 0.491 243 Q N 3.111 122.967 119.800 0.094 0.000 2.224 243 Q HA -0.097 4.244 4.340 0.000 0.000 0.203 243 Q C 1.256 177.209 176.000 -0.079 0.000 0.970 243 Q CA 1.056 56.880 55.803 0.034 0.000 0.865 243 Q CB -0.322 28.437 28.738 0.035 0.000 0.922 243 Q HN 0.346 nan 8.270 nan 0.000 0.445 244 V N 1.392 121.209 119.914 -0.161 0.000 2.323 244 V HA -0.088 4.032 4.120 0.000 0.000 0.244 244 V C 2.393 178.473 176.094 -0.024 0.000 1.041 244 V CA 1.975 64.124 62.300 -0.252 0.000 1.025 244 V CB -0.782 30.597 31.823 -0.741 0.000 0.656 244 V HN 0.591 nan 8.190 nan 0.000 0.451 245 G N -2.285 106.486 108.800 -0.048 0.000 2.539 245 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 245 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 245 G C 1.329 176.273 174.900 0.074 0.000 1.141 245 G CA 0.955 46.062 45.100 0.013 0.000 0.806 245 G HN 0.532 nan 8.290 nan 0.000 0.533 246 c N 1.691 120.326 118.600 0.059 0.000 2.754 246 c HA 0.621 5.191 4.570 0.000 0.000 0.276 246 c C 1.789 176.059 174.090 0.299 0.000 1.264 246 c CA -0.689 55.708 56.329 0.114 0.000 1.700 246 c CB -0.981 41.523 42.510 -0.009 0.000 1.885 246 c HN 0.481 nan 8.230 nan 0.000 0.607 247 A N 1.447 124.393 122.820 0.210 0.000 2.899 247 A HA 0.464 4.784 4.320 0.000 0.000 0.287 247 A C 0.405 178.181 177.584 0.320 0.000 1.715 247 A CA 0.874 53.022 52.037 0.184 0.000 1.393 247 A CB -0.385 18.566 19.000 -0.082 0.000 1.070 247 A HN 0.461 nan 8.150 nan 0.000 0.587 248 T N -0.308 114.490 114.554 0.408 0.000 2.886 248 T HA 0.547 4.897 4.350 0.000 0.000 0.330 248 T C 0.439 175.387 174.700 0.414 0.000 1.488 248 T CA 0.378 62.744 62.100 0.443 0.000 1.054 248 T CB 1.195 70.412 68.868 0.583 0.000 1.348 248 T HN 0.913 nan 8.240 nan 0.000 0.489 249 A N 1.526 124.513 122.820 0.277 0.000 1.988 249 A HA 0.373 4.693 4.320 0.000 0.000 0.201 249 A C 2.119 179.801 177.584 0.163 0.000 1.410 249 A CA 1.024 53.156 52.037 0.159 0.000 0.832 249 A CB -0.486 18.533 19.000 0.032 0.000 0.981 249 A HN 0.710 nan 8.150 nan 0.000 0.492 250 S N -0.576 115.201 115.700 0.128 0.000 2.481 250 S HA 0.089 4.559 4.470 0.000 0.000 0.231 250 S C 0.040 174.349 174.600 -0.485 0.000 0.996 250 S CA 0.775 58.868 58.200 -0.178 0.000 0.942 250 S CB -0.322 62.741 63.200 -0.228 0.000 0.768 250 S HN 0.476 nan 8.310 nan 0.000 0.520 251 F N -0.462 119.651 119.950 0.272 0.000 2.749 251 F HA 0.319 4.846 4.527 0.000 0.000 0.380 251 F C 0.881 176.976 175.800 0.493 0.000 1.365 251 F CA -1.140 57.021 58.000 0.269 0.000 1.186 251 F CB -0.042 39.062 39.000 0.175 0.000 1.080 251 F HN 0.221 nan 8.300 nan 0.000 0.513 252 W N 1.816 123.325 121.300 0.348 0.000 2.378 252 W HA 0.125 4.785 4.660 -0.000 0.000 0.313 252 W C 0.945 177.709 176.519 0.409 0.000 1.197 252 W CA 1.360 58.907 57.345 0.336 0.000 1.304 252 W CB -0.150 29.411 29.460 0.168 0.000 1.148 252 W HN 0.067 nan 8.180 nan 0.000 0.494 253 A N 1.016 124.093 122.820 0.429 0.000 2.545 253 A HA 0.326 4.646 4.320 0.000 0.000 0.253 253 A C 1.128 178.889 177.584 0.296 0.000 1.074 253 A CA 1.491 53.719 52.037 0.318 0.000 0.760 253 A CB -0.762 18.411 19.000 0.289 0.000 1.005 253 A HN 1.127 nan 8.150 nan 0.000 0.506 254 G N 0.721 109.600 108.800 0.132 0.000 2.195 254 G HA2 -0.368 3.592 3.960 0.000 0.000 0.246 254 G HA3 -0.368 3.592 3.960 0.000 0.000 0.246 254 G C 1.448 176.017 174.900 -0.551 0.000 0.984 254 G CA 0.752 45.824 45.100 -0.046 0.000 0.633 254 G HN 2.204 nan 8.290 nan 0.000 0.525 255 c N 1.060 119.269 118.600 -0.651 0.000 2.419 255 c HA 0.107 4.677 4.570 0.000 0.000 0.283 255 c C 2.489 176.123 174.090 -0.759 0.000 1.373 255 c CA 1.476 57.243 56.329 -0.937 0.000 1.781 255 c CB -0.755 41.494 42.510 -0.434 0.000 1.886 255 c HN 0.652 nan 8.230 nan 0.000 0.520 256 D N 2.612 122.441 120.400 -0.951 0.000 2.264 256 D HA -0.129 4.511 4.640 0.000 0.000 0.208 256 D C 1.784 177.848 176.300 -0.394 0.000 0.966 256 D CA 1.606 55.048 54.000 -0.929 0.000 0.864 256 D CB -0.725 39.053 40.800 -1.703 0.000 0.933 256 D HN 0.728 nan 8.370 nan 0.000 0.499 257 S N -0.757 114.701 115.700 -0.402 0.000 2.605 257 S HA 0.470 4.940 4.470 0.000 0.000 0.217 257 S C 1.915 176.415 174.600 -0.167 0.000 0.958 257 S CA 0.092 58.126 58.200 -0.276 0.000 0.919 257 S CB 0.283 63.305 63.200 -0.298 0.000 0.780 257 S HN 0.349 nan 8.310 nan 0.000 0.507 258 A N 1.779 124.480 122.820 -0.198 0.000 1.986 258 A HA 0.153 4.473 4.320 0.000 0.000 0.220 258 A C 2.300 179.853 177.584 -0.050 0.000 1.171 258 A CA 1.631 53.584 52.037 -0.141 0.000 0.640 258 A CB -1.115 17.785 19.000 -0.168 0.000 0.811 258 A HN 0.959 nan 8.150 nan 0.000 0.451 259 A N -1.379 121.460 122.820 0.032 0.000 2.238 259 A HA 0.269 4.590 4.320 0.000 0.000 0.210 259 A C 1.073 178.655 177.584 -0.002 0.000 1.179 259 A CA 0.557 52.605 52.037 0.019 0.000 0.827 259 A CB -0.176 18.826 19.000 0.004 0.000 0.856 259 A HN 0.358 nan 8.150 nan 0.000 0.488 260 K N 0.447 120.857 120.400 0.016 0.000 2.349 260 K HA 0.366 4.686 4.320 0.000 0.000 0.288 260 K C -1.105 175.406 176.600 -0.148 0.000 1.058 260 K CA -0.258 55.976 56.287 -0.088 0.000 0.953 260 K CB -0.169 32.100 32.500 -0.386 0.000 0.997 260 K HN 0.111 nan 8.250 nan 0.000 0.477 261 F N 3.257 123.220 119.950 0.021 0.000 2.495 261 F HA 0.163 4.690 4.527 0.000 0.000 0.365 261 F C 1.407 177.153 175.800 -0.090 0.000 1.090 261 F CA 0.202 58.169 58.000 -0.055 0.000 1.235 261 F CB 0.933 39.879 39.000 -0.090 0.000 1.119 261 F HN 0.766 nan 8.300 nan 0.000 0.562 262 A N 1.993 124.867 122.820 0.090 0.000 1.930 262 A HA -0.020 4.300 4.320 0.000 0.000 0.215 262 A C 1.242 178.817 177.584 -0.015 0.000 1.176 262 A CA 0.409 52.450 52.037 0.006 0.000 0.632 262 A CB -0.715 18.275 19.000 -0.018 0.000 0.819 262 A HN 0.603 nan 8.150 nan 0.000 0.445 263 S N 0.875 116.549 115.700 -0.044 0.000 2.563 263 S HA 0.212 4.682 4.470 0.000 0.000 0.294 263 S C 1.108 175.662 174.600 -0.077 0.000 1.279 263 S CA 0.628 58.766 58.200 -0.103 0.000 1.069 263 S CB 0.597 63.671 63.200 -0.209 0.000 0.828 263 S HN 0.656 nan 8.310 nan 0.000 0.497 264 T N -1.676 112.837 114.554 -0.068 0.000 3.134 264 T HA 0.157 4.507 4.350 0.000 0.000 0.260 264 T C 0.745 175.413 174.700 -0.054 0.000 1.027 264 T CA -0.356 61.716 62.100 -0.048 0.000 0.913 264 T CB -0.537 68.311 68.868 -0.034 0.000 1.046 264 T HN 0.686 nan 8.240 nan 0.000 0.553 265 T N 0.781 115.289 114.554 -0.078 0.000 2.855 265 T HA 0.199 4.549 4.350 0.000 0.000 0.314 265 T C 1.628 176.294 174.700 -0.058 0.000 1.077 265 T CA 0.060 62.117 62.100 -0.072 0.000 1.095 265 T CB 1.072 69.883 68.868 -0.095 0.000 0.987 265 T HN 0.299 nan 8.240 nan 0.000 0.546 266 S N 0.973 116.648 115.700 -0.041 0.000 2.507 266 S HA -0.157 4.313 4.470 0.000 0.000 0.235 266 S C 1.657 176.238 174.600 -0.031 0.000 0.988 266 S CA 0.526 58.709 58.200 -0.029 0.000 0.944 266 S CB -0.729 62.461 63.200 -0.017 0.000 0.762 266 S HN 0.878 nan 8.310 nan 0.000 0.526 267 N N 1.616 120.297 118.700 -0.032 0.000 2.457 267 N HA -0.040 4.700 4.740 0.000 0.000 0.180 267 N C 0.144 175.637 175.510 -0.029 0.000 1.050 267 N CA 0.354 53.396 53.050 -0.013 0.000 0.906 267 N CB -0.623 37.887 38.487 0.038 0.000 0.968 267 N HN 0.359 nan 8.380 nan 0.000 0.445 268 V N 2.478 122.355 119.914 -0.061 0.000 2.370 268 V HA 0.102 4.222 4.120 0.000 0.000 0.257 268 V C 1.105 177.141 176.094 -0.097 0.000 1.064 268 V CA -0.274 61.977 62.300 -0.080 0.000 0.975 268 V CB 0.960 32.733 31.823 -0.083 0.000 1.067 268 V HN 0.134 nan 8.190 nan 0.000 0.485 269 K N 3.510 123.767 120.400 -0.239 0.000 2.098 269 K HA 0.353 4.673 4.320 0.000 0.000 0.203 269 K C 0.663 177.248 176.600 -0.025 0.000 1.051 269 K CA 1.045 57.215 56.287 -0.194 0.000 0.957 269 K CB 0.379 32.633 32.500 -0.411 0.000 0.738 269 K HN 0.679 nan 8.250 nan 0.000 0.447 270 A N 1.340 124.176 122.820 0.027 0.000 2.513 270 A HA 0.455 4.775 4.320 0.000 0.000 0.296 270 A C -1.510 176.215 177.584 0.235 0.000 1.052 270 A CA -0.696 51.444 52.037 0.172 0.000 0.714 270 A CB 1.217 20.379 19.000 0.269 0.000 1.279 270 A HN 0.092 nan 8.150 nan 0.000 0.397 271 Q N 1.732 121.666 119.800 0.223 0.000 2.310 271 Q HA 0.656 4.996 4.340 0.000 0.000 0.270 271 Q C -1.364 174.789 176.000 0.255 0.000 1.025 271 Q CA -0.277 55.700 55.803 0.290 0.000 0.772 271 Q CB 2.513 31.460 28.738 0.350 0.000 1.253 271 Q HN 0.690 nan 8.270 nan 0.000 0.450 272 I N 1.834 122.494 120.570 0.150 0.000 2.498 272 I HA 0.267 4.438 4.170 0.000 0.000 0.290 272 I C -0.432 175.617 176.117 -0.112 0.000 1.032 272 I CA -0.937 60.398 61.300 0.059 0.000 1.073 272 I CB 1.982 39.993 38.000 0.019 0.000 1.251 272 I HN 0.455 nan 8.210 nan 0.000 0.426 273 N N 5.451 124.111 118.700 -0.066 0.000 2.415 273 N HA 0.165 4.905 4.740 0.000 0.000 0.246 273 N C 0.218 175.669 175.510 -0.099 0.000 1.078 273 N CA -0.212 52.739 53.050 -0.165 0.000 0.942 273 N CB 1.505 39.999 38.487 0.011 0.000 1.140 273 N HN 0.509 nan 8.380 nan 0.000 0.501 274 V N 1.417 121.241 119.914 -0.151 0.000 3.342 274 V HA 0.488 4.608 4.120 0.000 0.000 0.322 274 V C 1.098 177.169 176.094 -0.039 0.000 1.370 274 V CA -0.490 61.747 62.300 -0.105 0.000 1.170 274 V CB -0.370 31.314 31.823 -0.233 0.000 1.101 274 V HN 0.447 nan 8.190 nan 0.000 0.442 275 G N 0.665 109.445 108.800 -0.033 0.000 2.380 275 G HA2 0.530 4.490 3.960 0.000 0.000 0.242 275 G HA3 0.530 4.490 3.960 0.000 0.000 0.242 275 G C -0.146 174.786 174.900 0.054 0.000 1.298 275 G CA 0.613 45.724 45.100 0.018 0.000 0.878 275 G HN 1.260 nan 8.290 nan 0.000 0.542 276 A N 1.214 124.074 122.820 0.066 0.000 2.587 276 A HA 1.035 5.355 4.320 0.000 0.000 0.293 276 A C 0.483 178.121 177.584 0.091 0.000 1.087 276 A CA 0.476 52.557 52.037 0.074 0.000 0.692 276 A CB 1.268 20.287 19.000 0.032 0.000 1.291 276 A HN 2.661 nan 8.150 nan 0.000 0.407 277 G N -0.048 108.812 108.800 0.100 0.000 2.508 277 G HA2 0.143 4.104 3.960 0.000 0.000 0.220 277 G HA3 0.143 4.104 3.960 0.000 0.000 0.220 277 G C 0.105 175.070 174.900 0.107 0.000 1.287 277 G CA -0.121 45.038 45.100 0.097 0.000 0.916 277 G HN 1.713 nan 8.290 nan 0.000 0.574 278 S N 1.354 117.115 115.700 0.103 0.000 2.545 278 S HA 0.483 4.953 4.470 0.000 0.000 0.275 278 S C 0.638 175.328 174.600 0.149 0.000 1.299 278 S CA -0.582 57.682 58.200 0.107 0.000 1.048 278 S CB 0.839 64.089 63.200 0.082 0.000 0.938 278 S HN 0.668 nan 8.310 nan 0.000 0.496 279 N N 2.047 120.854 118.700 0.178 0.000 2.374 279 N HA 0.160 4.900 4.740 0.000 0.000 0.241 279 N C 0.262 175.939 175.510 0.278 0.000 1.262 279 N CA 0.069 53.295 53.050 0.292 0.000 0.880 279 N CB 0.091 38.782 38.487 0.341 0.000 1.105 279 N HN 0.780 nan 8.380 nan 0.000 0.438 280 A N 1.064 124.120 122.820 0.393 0.000 2.555 280 A HA 0.090 4.410 4.320 0.000 0.000 0.233 280 A C 0.276 178.022 177.584 0.271 0.000 1.060 280 A CA 0.174 52.412 52.037 0.334 0.000 0.759 280 A CB -0.272 18.963 19.000 0.392 0.000 0.995 280 A HN 0.575 nan 8.150 nan 0.000 0.506 281 T N 2.868 117.505 114.554 0.138 0.000 2.853 281 T HA 0.145 4.496 4.350 0.000 0.000 0.298 281 T C 0.446 175.168 174.700 0.036 0.000 0.978 281 T CA 0.421 62.544 62.100 0.039 0.000 1.152 281 T CB 0.210 69.089 68.868 0.019 0.000 0.914 281 T HN 0.599 nan 8.240 nan 0.000 0.539 282 Q N 1.976 121.692 119.800 -0.140 0.000 2.815 282 Q HA 0.445 4.785 4.340 0.000 0.000 0.235 282 Q C -0.222 175.746 176.000 -0.054 0.000 1.354 282 Q CA -0.374 55.323 55.803 -0.177 0.000 0.953 282 Q CB 0.077 28.502 28.738 -0.521 0.000 1.613 282 Q HN 0.718 nan 8.270 nan 0.000 0.572 283 A N 1.861 124.704 122.820 0.038 0.000 2.455 283 A HA 0.355 4.675 4.320 0.000 0.000 0.300 283 A C -1.089 176.520 177.584 0.043 0.000 1.040 283 A CA -0.973 51.076 52.037 0.019 0.000 0.697 283 A CB 1.252 20.262 19.000 0.015 0.000 1.265 283 A HN 0.336 nan 8.150 nan 0.000 0.407 284 D N 0.992 121.344 120.400 -0.081 0.000 2.493 284 D HA 0.290 4.930 4.640 0.000 0.000 0.240 284 D C -0.965 175.184 176.300 -0.251 0.000 1.142 284 D CA 1.557 55.377 54.000 -0.301 0.000 0.872 284 D CB 0.401 40.688 40.800 -0.854 0.000 1.173 284 D HN 0.449 nan 8.370 nan 0.000 0.467 285 Y N 1.545 121.755 120.300 -0.149 0.000 2.406 285 Y HA 0.207 4.757 4.550 0.000 0.000 0.340 285 Y C -1.110 174.971 175.900 0.302 0.000 0.975 285 Y CA -1.073 57.046 58.100 0.031 0.000 1.056 285 Y CB 1.581 40.039 38.460 -0.003 0.000 1.210 285 Y HN 0.120 nan 8.280 nan 0.000 0.448 286 D N 4.658 124.806 120.400 -0.421 0.000 2.359 286 D HA 0.077 4.717 4.640 0.000 0.000 0.230 286 D C 0.038 176.070 176.300 -0.447 0.000 1.118 286 D CA -0.242 53.683 54.000 -0.124 0.000 0.844 286 D CB 0.581 41.387 40.800 0.011 0.000 1.059 286 D HN 0.755 nan 8.370 nan 0.000 0.493 287 W N 3.138 124.380 121.300 -0.098 0.000 2.424 287 W HA -0.091 4.569 4.660 0.000 0.000 0.264 287 W C 2.231 178.724 176.519 -0.044 0.000 1.229 287 W CA 0.799 58.176 57.345 0.053 0.000 1.208 287 W CB -0.177 29.353 29.460 0.116 0.000 1.127 287 W HN 0.644 nan 8.180 nan 0.000 0.588 288 A N 0.082 122.958 122.820 0.094 0.000 2.084 288 A HA -0.226 4.094 4.320 0.000 0.000 0.221 288 A C 1.480 179.072 177.584 0.014 0.000 1.161 288 A CA 2.037 54.082 52.037 0.014 0.000 0.653 288 A CB -0.553 18.440 19.000 -0.012 0.000 0.802 288 A HN 0.166 nan 8.150 nan 0.000 0.457 289 D N -0.968 119.402 120.400 -0.049 0.000 2.349 289 D HA 0.360 5.000 4.640 0.000 0.000 0.224 289 D C 1.137 177.476 176.300 0.065 0.000 1.029 289 D CA 1.278 55.263 54.000 -0.024 0.000 0.879 289 D CB 0.073 40.799 40.800 -0.123 0.000 0.906 289 D HN 0.668 nan 8.370 nan 0.000 0.528 290 G N 0.708 109.570 108.800 0.103 0.000 2.525 290 G HA2 -0.195 3.765 3.960 0.000 0.000 0.685 290 G HA3 -0.195 3.765 3.960 0.000 0.000 0.685 290 G C -0.449 174.435 174.900 -0.026 0.000 1.290 290 G CA -0.481 44.687 45.100 0.114 0.000 0.915 290 G HN 0.156 nan 8.290 nan 0.000 0.548 291 M N 1.545 121.077 119.600 -0.114 0.000 2.248 291 M HA 0.386 4.866 4.480 0.000 0.000 0.345 291 M C -1.353 174.614 176.300 -0.555 0.000 1.243 291 M CA -0.719 54.274 55.300 -0.512 0.000 1.090 291 M CB 0.314 32.844 32.600 -0.117 0.000 1.683 291 M HN 0.485 nan 8.290 nan 0.000 0.450 296 G N 0.167 108.980 108.800 0.022 0.000 2.547 296 G HA2 0.418 4.378 3.960 0.000 0.000 0.271 296 G HA3 0.418 4.378 3.960 0.000 0.000 0.271 296 G C 1.360 176.317 174.900 0.095 0.000 1.209 296 G CA 1.234 46.371 45.100 0.062 0.000 0.959 296 G HN 2.849 nan 8.290 nan 0.000 0.563 297 G N -2.688 106.186 108.800 0.124 0.000 2.757 297 G HA2 0.385 4.345 3.960 0.000 0.000 0.638 297 G HA3 0.385 4.345 3.960 0.000 0.000 0.638 297 G C 1.343 176.330 174.900 0.145 0.000 1.344 297 G CA 0.925 46.115 45.100 0.150 0.000 0.855 297 G HN 2.366 nan 8.290 nan 0.000 0.537 298 G N -1.252 107.640 108.800 0.152 0.000 2.511 298 G HA2 0.152 4.112 3.960 0.000 0.000 0.217 298 G HA3 0.152 4.112 3.960 0.000 0.000 0.217 298 G C 1.158 176.134 174.900 0.128 0.000 1.133 298 G CA 1.670 46.848 45.100 0.129 0.000 0.792 298 G HN 0.664 nan 8.290 nan 0.000 0.539 299 D N 0.614 121.123 120.400 0.182 0.000 2.178 299 D HA -0.074 4.566 4.640 0.000 0.000 0.202 299 D C 2.650 179.003 176.300 0.088 0.000 0.974 299 D CA 1.692 55.800 54.000 0.182 0.000 0.841 299 D CB -0.118 40.927 40.800 0.409 0.000 0.953 299 D HN 0.474 nan 8.370 nan 0.000 0.478 300 T N -2.851 111.778 114.554 0.125 0.000 3.054 300 T HA 0.076 4.426 4.350 0.000 0.000 0.255 300 T C 1.093 175.827 174.700 0.055 0.000 1.035 300 T CA 0.138 62.286 62.100 0.080 0.000 0.941 300 T CB 0.028 68.977 68.868 0.135 0.000 1.026 300 T HN 0.033 nan 8.240 nan 0.000 0.533 301 T N -0.493 114.098 114.554 0.062 0.000 3.331 301 T HA 0.305 4.655 4.350 0.000 0.000 0.282 301 T C 0.057 174.786 174.700 0.049 0.000 1.010 301 T CA -0.699 61.434 62.100 0.054 0.000 0.928 301 T CB -1.231 67.677 68.868 0.066 0.000 1.154 301 T HN 0.404 nan 8.240 nan 0.000 0.516 302 N N 0.431 119.151 118.700 0.033 0.000 2.714 302 N HA -0.136 4.604 4.740 0.000 0.000 0.252 302 N C 0.528 176.067 175.510 0.048 0.000 1.014 302 N CA 0.548 53.616 53.050 0.030 0.000 0.735 302 N CB -1.113 37.392 38.487 0.030 0.000 0.924 302 N HN 0.798 nan 8.380 nan 0.000 0.540 303 G N -1.374 107.456 108.800 0.051 0.000 3.259 303 G HA2 0.748 4.708 3.960 0.000 0.000 0.178 303 G HA3 0.748 4.708 3.960 0.000 0.000 0.178 303 G C -1.157 173.773 174.900 0.050 0.000 1.129 303 G CA -0.328 44.807 45.100 0.058 0.000 0.816 303 G HN 0.137 nan 8.290 nan 0.000 0.634 304 V N 0.864 120.816 119.914 0.062 0.000 2.482 304 V HA 0.711 4.831 4.120 0.000 0.000 0.295 304 V C 0.595 176.742 176.094 0.090 0.000 1.026 304 V CA 0.183 62.522 62.300 0.065 0.000 0.856 304 V CB 0.852 32.701 31.823 0.043 0.000 1.001 304 V HN 1.100 nan 8.190 nan 0.000 0.424 305 G N 1.300 110.181 108.800 0.135 0.000 3.135 305 G HA2 0.318 4.278 3.960 0.000 0.000 0.159 305 G HA3 0.318 4.278 3.960 0.000 0.000 0.159 305 G C 0.596 175.619 174.900 0.205 0.000 1.244 305 G CA 0.056 45.262 45.100 0.177 0.000 0.965 305 G HN 0.685 nan 8.290 nan 0.000 0.599 306 H N -0.848 118.313 119.070 0.152 0.000 2.319 306 H HA -0.044 4.512 4.556 0.000 0.000 0.297 306 H C 2.140 177.554 175.328 0.143 0.000 1.097 306 H CA 2.303 58.398 56.048 0.078 0.000 1.285 306 H CB -0.198 29.559 29.762 -0.009 0.000 1.368 306 H HN 0.305 nan 8.280 nan 0.000 0.495 307 F N -0.216 119.913 119.950 0.298 0.000 2.270 307 F HA 0.101 4.628 4.527 0.000 0.000 0.295 307 F C 2.599 178.404 175.800 0.007 0.000 1.087 307 F CA 0.736 58.858 58.000 0.204 0.000 1.365 307 F CB -0.081 39.145 39.000 0.377 0.000 1.056 307 F HN 0.002 nan 8.300 nan 0.000 0.506 308 R N -0.423 120.203 120.500 0.210 0.000 2.189 308 R HA -0.083 4.257 4.340 0.000 0.000 0.223 308 R C 1.911 178.210 176.300 -0.001 0.000 1.092 308 R CA 1.427 57.571 56.100 0.073 0.000 0.989 308 R CB -0.750 29.592 30.300 0.071 0.000 0.876 308 R HN 0.179 nan 8.270 nan 0.000 0.457 309 T N 1.046 115.594 114.554 -0.010 0.000 2.778 309 T HA -0.211 4.139 4.350 0.000 0.000 0.269 309 T C 1.660 176.301 174.700 -0.097 0.000 1.050 309 T CA 1.550 63.614 62.100 -0.060 0.000 1.137 309 T CB 0.002 68.842 68.868 -0.047 0.000 0.860 309 T HN 0.350 nan 8.240 nan 0.000 0.468 310 K N 0.191 120.485 120.400 -0.176 0.000 2.078 310 K HA -0.007 4.313 4.320 0.000 0.000 0.203 310 K C 2.343 178.842 176.600 -0.169 0.000 1.043 310 K CA 1.095 57.252 56.287 -0.217 0.000 0.960 310 K CB -0.194 32.010 32.500 -0.494 0.000 0.761 310 K HN 0.092 nan 8.250 nan 0.000 0.448 311 T N 1.348 115.822 114.554 -0.133 0.000 2.833 311 T HA -0.059 4.291 4.350 0.000 0.000 0.269 311 T C 1.255 175.901 174.700 -0.091 0.000 1.054 311 T CA 1.530 63.568 62.100 -0.105 0.000 1.135 311 T CB -0.187 68.658 68.868 -0.038 0.000 0.869 311 T HN 0.280 nan 8.240 nan 0.000 0.466 312 N N 0.341 119.012 118.700 -0.048 0.000 2.299 312 N HA 0.037 4.777 4.740 0.000 0.000 0.187 312 N C 1.319 176.871 175.510 0.070 0.000 1.099 312 N CA 0.496 53.553 53.050 0.012 0.000 0.867 312 N CB 0.344 38.868 38.487 0.062 0.000 0.974 312 N HN 0.467 nan 8.380 nan 0.000 0.477 313 T N -3.783 110.750 114.554 -0.036 0.000 3.214 313 T HA 0.283 4.633 4.350 0.000 0.000 0.264 313 T C 1.737 176.381 174.700 -0.093 0.000 1.012 313 T CA -0.146 61.897 62.100 -0.094 0.000 0.901 313 T CB 0.206 68.932 68.868 -0.236 0.000 1.070 313 T HN 0.041 nan 8.240 nan 0.000 0.561 314 G N 2.042 110.784 108.800 -0.097 0.000 2.505 314 G HA2 -0.195 3.766 3.960 0.000 0.000 0.220 314 G HA3 -0.195 3.766 3.960 0.000 0.000 0.220 314 G C 1.739 176.595 174.900 -0.074 0.000 1.145 314 G CA 0.779 45.797 45.100 -0.137 0.000 0.761 314 G HN 0.754 nan 8.290 nan 0.000 0.571 315 A N 0.239 123.063 122.820 0.008 0.000 2.019 315 A HA 0.097 4.417 4.320 0.000 0.000 0.219 315 A C 2.374 179.976 177.584 0.030 0.000 1.164 315 A CA 1.333 53.397 52.037 0.044 0.000 0.644 315 A CB -0.236 18.837 19.000 0.122 0.000 0.805 315 A HN 0.455 nan 8.150 nan 0.000 0.449 316 I N -0.939 119.623 120.570 -0.014 0.000 2.339 316 I HA -0.111 4.059 4.170 0.000 0.000 0.245 316 I C 2.197 178.265 176.117 -0.080 0.000 1.096 316 I CA 0.764 62.026 61.300 -0.063 0.000 1.408 316 I CB -0.367 37.530 38.000 -0.172 0.000 1.092 316 I HN 0.210 nan 8.210 nan 0.000 0.423 317 I N 1.457 121.968 120.570 -0.099 0.000 2.151 317 I HA -0.360 3.810 4.170 0.000 0.000 0.243 317 I C 2.793 178.846 176.117 -0.107 0.000 1.080 317 I CA 1.872 63.108 61.300 -0.107 0.000 1.339 317 I CB -0.500 37.444 38.000 -0.093 0.000 1.039 317 I HN 0.384 nan 8.210 nan 0.000 0.409 318 Q N 1.346 121.095 119.800 -0.085 0.000 2.096 318 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 318 Q C 2.108 178.102 176.000 -0.010 0.000 0.982 318 Q CA 1.855 57.633 55.803 -0.041 0.000 0.850 318 Q CB -0.660 28.062 28.738 -0.027 0.000 0.901 318 Q HN 0.402 nan 8.270 nan 0.000 0.422 319 R N -0.040 120.446 120.500 -0.024 0.000 2.075 319 R HA -0.007 4.333 4.340 0.000 0.000 0.232 319 R C 2.239 178.511 176.300 -0.046 0.000 1.126 319 R CA 1.606 57.702 56.100 -0.007 0.000 0.963 319 R CB -0.188 30.119 30.300 0.012 0.000 0.858 319 R HN 0.394 nan 8.270 nan 0.000 0.435 320 M N 0.401 119.911 119.600 -0.149 0.000 2.082 320 M HA -0.232 4.248 4.480 0.000 0.000 0.258 320 M C 2.194 178.253 176.300 -0.402 0.000 1.069 320 M CA 1.781 56.824 55.300 -0.430 0.000 1.102 320 M CB -0.292 31.863 32.600 -0.741 0.000 1.336 320 M HN 0.220 nan 8.290 nan 0.000 0.404 321 L N -0.554 120.544 121.223 -0.209 0.000 2.109 321 L HA -0.152 4.188 4.340 0.000 0.000 0.207 321 L C 2.086 178.992 176.870 0.060 0.000 1.086 321 L CA 0.953 55.767 54.840 -0.043 0.000 0.760 321 L CB -0.346 41.744 42.059 0.051 0.000 0.910 321 L HN 0.333 nan 8.230 nan 0.000 0.437 322 L N -1.415 119.846 121.223 0.064 0.000 2.513 322 L HA 0.110 4.450 4.340 0.000 0.000 0.222 322 L C 1.016 177.920 176.870 0.056 0.000 1.096 322 L CA 0.070 54.956 54.840 0.077 0.000 0.857 322 L CB 0.036 42.148 42.059 0.089 0.000 1.026 322 L HN 0.322 nan 8.230 nan 0.000 0.469 323 T N -5.198 109.390 114.554 0.057 0.000 2.888 323 T HA 0.258 4.608 4.350 0.000 0.000 0.288 323 T C 0.689 175.450 174.700 0.102 0.000 1.063 323 T CA -0.083 62.058 62.100 0.068 0.000 1.010 323 T CB 1.614 70.519 68.868 0.062 0.000 1.214 323 T HN 0.021 nan 8.240 nan 0.000 0.533 324 T N -1.260 113.353 114.554 0.098 0.000 3.278 324 T HA 0.203 4.553 4.350 0.000 0.000 0.251 324 T C 1.253 176.029 174.700 0.127 0.000 1.039 324 T CA -0.302 61.868 62.100 0.116 0.000 0.935 324 T CB -2.172 66.745 68.868 0.082 0.000 1.034 324 T HN 1.024 nan 8.240 nan 0.000 0.575 325 c N 2.606 121.287 118.600 0.136 0.000 2.641 325 c HA 0.549 5.119 4.570 0.000 0.000 0.412 325 c C 0.911 175.106 174.090 0.174 0.000 1.312 325 c CA -0.411 56.000 56.329 0.137 0.000 1.838 325 c CB -0.895 41.692 42.510 0.129 0.000 2.682 325 c HN 0.708 nan 8.230 nan 0.000 0.627 326 T N 0.696 115.328 114.554 0.130 0.000 2.901 326 T HA 0.785 5.136 4.350 0.000 0.000 0.293 326 T C 0.531 175.297 174.700 0.110 0.000 1.084 326 T CA 0.501 62.672 62.100 0.119 0.000 1.008 326 T CB 1.029 69.942 68.868 0.074 0.000 1.170 326 T HN 2.811 nan 8.240 nan 0.000 0.509 327 G N 0.698 109.562 108.800 0.107 0.000 2.578 327 G HA2 -0.210 3.750 3.960 0.000 0.000 0.275 327 G HA3 -0.210 3.750 3.960 0.000 0.000 0.275 327 G C 0.551 175.515 174.900 0.107 0.000 1.271 327 G CA 0.279 45.439 45.100 0.100 0.000 0.941 327 G HN 1.357 nan 8.290 nan 0.000 0.564 328 L N 0.486 121.765 121.223 0.092 0.000 2.362 328 L HA 0.114 4.454 4.340 0.000 0.000 0.219 328 L C 2.192 179.114 176.870 0.087 0.000 1.134 328 L CA 2.682 57.575 54.840 0.089 0.000 0.807 328 L CB -0.719 41.390 42.059 0.083 0.000 0.927 328 L HN 0.700 nan 8.230 nan 0.000 0.447 329 D N -1.779 118.672 120.400 0.085 0.000 2.263 329 D HA -0.208 4.433 4.640 0.000 0.000 0.208 329 D C 2.171 178.523 176.300 0.087 0.000 0.971 329 D CA 1.094 55.143 54.000 0.081 0.000 0.867 329 D CB -0.079 40.766 40.800 0.075 0.000 0.929 329 D HN 0.441 nan 8.370 nan 0.000 0.492 330 c N -0.080 118.582 118.600 0.103 0.000 2.419 330 c HA 0.124 4.694 4.570 0.000 0.000 0.283 330 c C 2.306 176.436 174.090 0.066 0.000 1.373 330 c CA 0.898 57.288 56.329 0.100 0.000 1.781 330 c CB -1.167 41.435 42.510 0.153 0.000 1.886 330 c HN 0.455 nan 8.230 nan 0.000 0.520 331 A N -0.335 122.526 122.820 0.069 0.000 2.460 331 A HA 0.574 4.894 4.320 0.000 0.000 0.258 331 A C 1.958 179.615 177.584 0.122 0.000 1.300 331 A CA 0.807 52.888 52.037 0.072 0.000 0.913 331 A CB -0.332 18.690 19.000 0.037 0.000 1.031 331 A HN 0.434 nan 8.150 nan 0.000 0.512 332 A N 0.706 123.582 122.820 0.094 0.000 1.997 332 A HA -0.207 4.113 4.320 0.000 0.000 0.221 332 A C 1.661 179.298 177.584 0.088 0.000 1.172 332 A CA 1.771 53.859 52.037 0.086 0.000 0.645 332 A CB -0.299 18.741 19.000 0.067 0.000 0.813 332 A HN 0.607 nan 8.150 nan 0.000 0.454 333 E N -2.445 117.811 120.200 0.093 0.000 2.479 333 E HA 0.047 4.397 4.350 0.000 0.000 0.193 333 E C -0.622 176.045 176.600 0.112 0.000 1.049 333 E CA -0.291 56.157 56.400 0.080 0.000 0.870 333 E CB 0.080 29.816 29.700 0.059 0.000 0.944 333 E HN 0.701 nan 8.360 nan 0.000 0.492 334 Y N 1.719 122.019 120.300 -0.001 0.000 2.404 334 Y HA 0.090 4.640 4.550 0.000 0.000 0.344 334 Y C 0.557 176.457 175.900 -0.000 0.000 0.970 334 Y CA -0.130 57.961 58.100 -0.015 0.000 1.180 334 Y CB 0.775 39.219 38.460 -0.027 0.000 1.138 334 Y HN -0.125 nan 8.280 nan 0.000 0.510 335 T N -1.258 113.105 114.554 -0.318 0.000 3.170 335 T HA 0.038 4.388 4.350 0.000 0.000 0.288 335 T C 0.836 175.379 174.700 -0.260 0.000 0.992 335 T CA 0.378 62.359 62.100 -0.199 0.000 0.909 335 T CB -0.347 68.493 68.868 -0.048 0.000 1.133 335 T HN 0.609 nan 8.240 nan 0.000 0.530 336 T N -1.118 113.025 114.554 -0.685 0.000 3.163 336 T HA 0.606 4.956 4.350 0.000 0.000 0.252 336 T C 0.848 175.040 174.700 -0.845 0.000 1.056 336 T CA 0.038 61.826 62.100 -0.519 0.000 0.947 336 T CB 0.289 68.911 68.868 -0.410 0.000 1.016 336 T HN 0.695 nan 8.240 nan 0.000 0.554 337 G N 1.556 109.633 108.800 -1.205 0.000 2.466 337 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 337 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 337 G C -3.370 171.167 174.900 -0.606 0.000 1.460 337 G CA -1.168 43.208 45.100 -1.207 0.000 0.791 337 G HN -0.003 nan 8.290 nan 0.000 0.505 338 P HA 0.372 nan 4.420 nan 0.000 0.272 338 P C -1.054 176.322 177.300 0.127 0.000 1.240 338 P CA -0.074 63.050 63.100 0.041 0.000 0.791 338 P CB 0.987 32.742 31.700 0.092 0.000 0.978 339 K N -0.431 120.048 120.400 0.132 0.000 2.561 339 K HA 0.814 5.134 4.320 0.000 0.000 0.254 339 K C -1.845 174.813 176.600 0.097 0.000 0.942 339 K CA -1.021 55.333 56.287 0.113 0.000 0.818 339 K CB 1.820 34.415 32.500 0.159 0.000 1.306 339 K HN 0.472 nan 8.250 nan 0.000 0.435 340 A N 1.508 124.376 122.820 0.080 0.000 2.572 340 A HA 0.815 5.135 4.320 0.000 0.000 0.295 340 A C -1.055 176.591 177.584 0.104 0.000 1.072 340 A CA -0.654 51.439 52.037 0.093 0.000 0.691 340 A CB 1.623 20.683 19.000 0.100 0.000 1.291 340 A HN 0.972 nan 8.150 nan 0.000 0.404 341 A N 0.452 123.337 122.820 0.108 0.000 2.511 341 A HA 0.476 4.796 4.320 0.000 0.000 0.242 341 A C -0.293 177.397 177.584 0.175 0.000 1.069 341 A CA 0.447 52.559 52.037 0.125 0.000 0.763 341 A CB -0.235 18.821 19.000 0.094 0.000 1.001 341 A HN 1.467 nan 8.150 nan 0.000 0.498 342 Y N 0.000 120.315 120.300 0.025 0.000 2.660 342 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 342 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 342 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758