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 1ojk_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPGETKEVHP QLTTFRcTKR GGcKPATNFI VLDSLSHPIH RAEGLGPGGc DATA SEQUENCE GDWGNPPPKD VcPDVEScAK NcIMEGIPDY SQYGVTTNGT SLRLQHILPD DATA SEQUENCE GRVPSPRVYL LDKTKRRYEM LHLTGFEFTF DVDATKLPcG MNSALYLSEM DATA SEQUENCE HPTGAKSKYN PGGAYYGTGY cDAQcFVTPF INGLGNIEGK GSccNSMDIW DATA SEQUENCE EANSRASHVA PHTcNKKGLY LcEGEEcAFE GVcDKNGcGW NNYRVNVTDY DATA SEQUENCE YGRGEEFKVN TLKPFTVVTQ FLANRRGKLE KIHRFYVQDG KVIESFYTNK DATA SEQUENCE EGVPYTNMID DEFcEATGSR KYMELGATQG MGEALTRGMV LAMSIWWDQG DATA SEQUENCE GNMEWLDHGE AGPcAKGEGA PSNIVQVEPF PEVTYTNLRW GEIGSTYQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.441 176.600 -0.266 0.000 0.988 2 K CA 0.000 56.179 56.287 -0.180 0.000 0.838 2 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 3 P HA 0.043 nan 4.420 nan 0.000 0.265 3 P C -0.177 177.015 177.300 -0.179 0.000 1.193 3 P CA 0.126 62.967 63.100 -0.431 0.000 0.765 3 P CB 0.898 32.290 31.700 -0.513 0.000 0.823 4 G N 2.176 110.917 108.800 -0.099 0.000 2.535 4 G HA2 0.067 4.029 3.960 0.003 0.000 0.282 4 G HA3 0.067 4.029 3.960 0.003 0.000 0.282 4 G C 0.614 175.555 174.900 0.068 0.000 1.350 4 G CA -0.309 44.801 45.100 0.018 0.000 1.039 4 G HN 0.377 nan 8.290 nan 0.000 0.509 5 E N -0.541 119.711 120.200 0.087 0.000 2.371 5 E HA -0.006 4.346 4.350 0.003 0.000 0.194 5 E C 0.907 177.564 176.600 0.096 0.000 1.012 5 E CA 0.422 56.870 56.400 0.080 0.000 0.860 5 E CB -0.114 29.623 29.700 0.063 0.000 0.811 5 E HN 0.319 nan 8.360 nan 0.000 0.502 6 T N 2.646 117.271 114.554 0.117 0.000 2.901 6 T HA 0.086 4.438 4.350 0.003 0.000 0.301 6 T C 0.477 175.259 174.700 0.137 0.000 1.012 6 T CA -0.228 61.941 62.100 0.114 0.000 1.135 6 T CB 1.043 69.981 68.868 0.118 0.000 0.936 6 T HN -0.203 nan 8.240 nan 0.000 0.539 7 K N 2.583 123.043 120.400 0.100 0.000 2.326 7 K HA 0.193 4.515 4.320 0.003 0.000 0.275 7 K C 0.244 176.881 176.600 0.062 0.000 1.018 7 K CA -0.309 56.031 56.287 0.089 0.000 0.962 7 K CB 0.869 33.402 32.500 0.054 0.000 0.953 7 K HN 0.600 nan 8.250 nan 0.000 0.475 8 E N 1.686 121.888 120.200 0.005 0.000 2.167 8 E HA 0.174 4.526 4.350 0.003 0.000 0.284 8 E C -1.267 175.140 176.600 -0.323 0.000 1.016 8 E CA -0.461 55.816 56.400 -0.205 0.000 0.817 8 E CB 0.788 30.175 29.700 -0.521 0.000 1.080 8 E HN 0.154 nan 8.360 nan 0.000 0.397 9 V N 6.203 125.972 119.914 -0.242 0.000 2.284 9 V HA 0.216 4.338 4.120 0.003 0.000 0.274 9 V C -0.671 175.196 176.094 -0.380 0.000 1.023 9 V CA -0.727 61.437 62.300 -0.225 0.000 0.808 9 V CB 0.333 32.115 31.823 -0.068 0.000 1.035 9 V HN 0.741 nan 8.190 nan 0.000 0.445 10 H N 4.877 123.726 119.070 -0.370 0.000 2.722 10 H HA 0.303 4.861 4.556 0.002 0.000 0.328 10 H C -2.277 172.865 175.328 -0.309 0.000 1.067 10 H CA -1.419 54.315 56.048 -0.524 0.000 1.447 10 H CB 0.614 30.155 29.762 -0.367 0.000 1.469 10 H HN 0.426 nan 8.280 nan 0.000 0.544 11 P HA -0.045 nan 4.420 nan 0.000 0.268 11 P C -0.513 176.818 177.300 0.052 0.000 1.204 11 P CA -0.030 63.010 63.100 -0.100 0.000 0.768 11 P CB 0.576 32.191 31.700 -0.143 0.000 0.842 12 Q N 2.034 121.845 119.800 0.019 0.000 2.235 12 Q HA 0.550 4.892 4.340 0.003 0.000 0.250 12 Q C -1.416 174.446 176.000 -0.230 0.000 0.909 12 Q CA -0.674 54.986 55.803 -0.240 0.000 0.910 12 Q CB 0.637 29.245 28.738 -0.217 0.000 1.223 12 Q HN 0.278 nan 8.270 nan 0.000 0.432 13 L N 2.614 123.642 121.223 -0.326 0.000 2.439 13 L HA 0.428 4.770 4.340 0.003 0.000 0.270 13 L C -1.162 175.558 176.870 -0.251 0.000 0.972 13 L CA -0.024 54.698 54.840 -0.196 0.000 0.836 13 L CB 2.418 44.418 42.059 -0.098 0.000 1.255 13 L HN 0.586 nan 8.230 nan 0.000 0.404 14 T N 3.285 117.701 114.554 -0.230 0.000 2.817 14 T HA 0.608 4.960 4.350 0.003 0.000 0.293 14 T C 0.201 174.677 174.700 -0.374 0.000 0.964 14 T CA 0.072 61.971 62.100 -0.334 0.000 1.085 14 T CB 0.706 69.370 68.868 -0.339 0.000 0.921 14 T HN 0.814 nan 8.240 nan 0.000 0.502 15 T N 0.225 114.492 114.554 -0.479 0.000 2.773 15 T HA 0.838 5.190 4.350 0.003 0.000 0.278 15 T C -1.010 173.192 174.700 -0.829 0.000 1.011 15 T CA -0.864 60.984 62.100 -0.419 0.000 1.014 15 T CB 1.050 69.845 68.868 -0.121 0.000 1.293 15 T HN 0.344 nan 8.240 nan 0.000 0.554 16 F N -0.390 119.345 119.950 -0.358 0.000 2.588 16 F HA 0.702 5.231 4.527 0.004 0.000 0.310 16 F C 0.150 175.575 175.800 -0.625 0.000 1.082 16 F CA -1.315 56.458 58.000 -0.378 0.000 0.929 16 F CB 2.111 40.968 39.000 -0.239 0.000 1.254 16 F HN 0.255 nan 8.300 nan 0.000 0.455 17 R N 1.382 121.696 120.500 -0.311 0.000 2.437 17 R HA 0.650 4.992 4.340 0.003 0.000 0.310 17 R C -1.583 174.616 176.300 -0.169 0.000 0.955 17 R CA -0.564 55.298 56.100 -0.395 0.000 0.851 17 R CB 1.418 31.508 30.300 -0.350 0.000 1.161 17 R HN 0.669 nan 8.270 nan 0.000 0.446 18 c N 1.464 119.985 118.600 -0.132 0.000 2.455 18 c HA 0.764 5.336 4.570 0.003 0.000 0.320 18 c C 0.487 174.575 174.090 -0.003 0.000 1.226 18 c CA -0.589 55.709 56.329 -0.051 0.000 1.569 18 c CB 1.739 44.228 42.510 -0.035 0.000 2.200 18 c HN 0.914 nan 8.230 nan 0.000 0.491 19 T N -0.810 113.744 114.554 -0.001 0.000 2.883 19 T HA 0.428 4.780 4.350 0.003 0.000 0.296 19 T C 0.567 175.270 174.700 0.005 0.000 1.117 19 T CA -0.749 61.367 62.100 0.026 0.000 1.006 19 T CB 1.444 70.327 68.868 0.025 0.000 1.191 19 T HN 0.599 nan 8.240 nan 0.000 0.508 20 K N 0.155 120.563 120.400 0.014 0.000 2.057 20 K HA -0.115 4.207 4.320 0.003 0.000 0.207 20 K C 2.351 178.943 176.600 -0.013 0.000 1.049 20 K CA 1.331 57.613 56.287 -0.008 0.000 0.931 20 K CB -0.150 32.351 32.500 0.002 0.000 0.714 20 K HN 0.593 nan 8.250 nan 0.000 0.440 21 R N 0.184 120.682 120.500 -0.002 0.000 2.073 21 R HA -0.078 4.264 4.340 0.003 0.000 0.229 21 R C 1.990 178.284 176.300 -0.011 0.000 1.120 21 R CA 1.629 57.726 56.100 -0.005 0.000 0.967 21 R CB -0.164 30.137 30.300 0.003 0.000 0.862 21 R HN 0.252 nan 8.270 nan 0.000 0.436 22 G N -1.284 107.509 108.800 -0.012 0.000 3.159 22 G HA2 0.372 4.334 3.960 0.003 0.000 0.232 22 G HA3 0.372 4.334 3.960 0.003 0.000 0.232 22 G C 0.440 175.326 174.900 -0.024 0.000 1.116 22 G CA 0.179 45.270 45.100 -0.015 0.000 0.767 22 G HN 0.678 nan 8.290 nan 0.000 0.547 23 G N -0.675 108.105 108.800 -0.034 0.000 2.601 23 G HA2 -0.270 3.692 3.960 0.003 0.000 0.252 23 G HA3 -0.270 3.692 3.960 0.003 0.000 0.252 23 G C 0.044 174.912 174.900 -0.053 0.000 1.294 23 G CA -0.031 45.036 45.100 -0.054 0.000 0.912 23 G HN 0.729 nan 8.290 nan 0.000 0.574 24 c N 1.151 119.702 118.600 -0.081 0.000 2.325 24 c HA 0.645 5.217 4.570 0.003 0.000 0.347 24 c C 0.699 174.827 174.090 0.063 0.000 1.263 24 c CA -0.329 55.961 56.329 -0.065 0.000 1.806 24 c CB -0.055 42.307 42.510 -0.246 0.000 2.405 24 c HN 0.570 nan 8.230 nan 0.000 0.537 25 K N 4.929 125.402 120.400 0.121 0.000 2.221 25 K HA 0.466 4.788 4.320 0.003 0.000 0.258 25 K C -2.521 174.138 176.600 0.099 0.000 0.944 25 K CA -1.264 55.095 56.287 0.120 0.000 0.823 25 K CB 1.786 34.291 32.500 0.008 0.000 1.113 25 K HN 0.425 nan 8.250 nan 0.000 0.431 26 P HA 0.135 nan 4.420 nan 0.000 0.274 26 P C -1.314 175.788 177.300 -0.330 0.000 1.231 26 P CA -0.370 62.492 63.100 -0.397 0.000 0.790 26 P CB 1.136 32.653 31.700 -0.306 0.000 0.951 27 A N 1.550 124.108 122.820 -0.437 0.000 2.486 27 A HA 0.586 4.908 4.320 0.003 0.000 0.300 27 A C -0.456 176.947 177.584 -0.302 0.000 1.048 27 A CA -0.490 51.368 52.037 -0.299 0.000 0.696 27 A CB 0.931 19.759 19.000 -0.287 0.000 1.278 27 A HN 0.396 nan 8.150 nan 0.000 0.405 28 T N 2.635 117.051 114.554 -0.231 0.000 2.780 28 T HA 0.457 4.809 4.350 0.003 0.000 0.294 28 T C 0.012 174.538 174.700 -0.290 0.000 0.949 28 T CA 0.268 62.196 62.100 -0.286 0.000 1.074 28 T CB 0.006 68.738 68.868 -0.227 0.000 0.910 28 T HN 0.702 nan 8.240 nan 0.000 0.501 29 N N 1.080 119.533 118.700 -0.412 0.000 2.629 29 N HA 0.755 5.497 4.740 0.003 0.000 0.279 29 N C -1.432 173.668 175.510 -0.683 0.000 1.344 29 N CA -0.717 52.144 53.050 -0.315 0.000 0.789 29 N CB 1.533 39.966 38.487 -0.090 0.000 1.508 29 N HN 0.388 nan 8.380 nan 0.000 0.516 30 F N 0.248 120.156 119.950 -0.070 0.000 2.611 30 F HA 0.588 5.116 4.527 0.002 0.000 0.324 30 F C -0.513 175.227 175.800 -0.100 0.000 1.061 30 F CA -0.824 57.102 58.000 -0.124 0.000 0.954 30 F CB 1.255 40.111 39.000 -0.241 0.000 1.301 30 F HN 0.032 nan 8.300 nan 0.000 0.482 31 I N 2.388 123.005 120.570 0.079 0.000 2.433 31 I HA 0.472 4.644 4.170 0.003 0.000 0.292 31 I C -0.994 175.178 176.117 0.091 0.000 1.001 31 I CA -0.770 60.563 61.300 0.055 0.000 1.119 31 I CB 1.524 39.538 38.000 0.022 0.000 1.289 31 I HN 0.271 nan 8.210 nan 0.000 0.438 32 V N 7.574 127.601 119.914 0.189 0.000 2.588 32 V HA 0.484 4.606 4.120 0.003 0.000 0.304 32 V C -0.304 175.922 176.094 0.220 0.000 1.042 32 V CA -0.562 61.949 62.300 0.352 0.000 0.877 32 V CB 2.406 34.439 31.823 0.350 0.000 0.996 32 V HN 0.570 nan 8.190 nan 0.000 0.425 33 L N 4.023 125.399 121.223 0.254 0.000 2.452 33 L HA 0.315 4.658 4.340 0.003 0.000 0.267 33 L C 0.529 177.422 176.870 0.039 0.000 1.188 33 L CA -0.041 54.751 54.840 -0.080 0.000 0.821 33 L CB 0.592 42.350 42.059 -0.502 0.000 1.102 33 L HN 0.767 nan 8.230 nan 0.000 0.470 34 D N 0.144 120.475 120.400 -0.115 0.000 2.506 34 D HA -0.088 4.554 4.640 0.003 0.000 0.234 34 D C 1.227 177.708 176.300 0.302 0.000 1.143 34 D CA 0.744 54.821 54.000 0.129 0.000 0.871 34 D CB 0.959 41.789 40.800 0.051 0.000 1.190 34 D HN 0.572 nan 8.370 nan 0.000 0.459 35 S N 3.209 119.096 115.700 0.310 0.000 2.365 35 S HA -0.237 4.235 4.470 0.003 0.000 0.225 35 S C 1.903 176.604 174.600 0.170 0.000 1.039 35 S CA 0.949 59.247 58.200 0.164 0.000 1.033 35 S CB -0.514 62.743 63.200 0.095 0.000 0.887 35 S HN 0.612 nan 8.310 nan 0.000 0.447 36 L N 1.298 122.617 121.223 0.160 0.000 2.599 36 L HA 0.174 4.516 4.340 0.003 0.000 0.230 36 L C 1.912 178.857 176.870 0.126 0.000 1.141 36 L CA 0.340 55.256 54.840 0.127 0.000 0.877 36 L CB -0.389 41.774 42.059 0.173 0.000 1.009 36 L HN 0.342 nan 8.230 nan 0.000 0.447 37 S N -2.565 113.205 115.700 0.116 0.000 2.528 37 S HA 0.035 4.507 4.470 0.003 0.000 0.219 37 S C 0.487 175.048 174.600 -0.065 0.000 0.985 37 S CA -0.105 58.110 58.200 0.026 0.000 0.914 37 S CB -0.151 63.009 63.200 -0.066 0.000 0.776 37 S HN 0.397 nan 8.310 nan 0.000 0.526 38 H N 1.952 120.955 119.070 -0.111 0.000 2.679 38 H HA 0.259 4.819 4.556 0.006 0.000 0.369 38 H C -2.519 172.812 175.328 0.005 0.000 1.178 38 H CA -1.203 54.778 56.048 -0.112 0.000 1.419 38 H CB -0.267 29.469 29.762 -0.042 0.000 1.458 38 H HN -0.001 nan 8.280 nan 0.000 0.605 39 P HA 0.008 nan 4.420 nan 0.000 0.267 39 P C -0.593 176.798 177.300 0.151 0.000 1.209 39 P CA 0.337 63.540 63.100 0.172 0.000 0.763 39 P CB 0.376 32.189 31.700 0.187 0.000 0.816 40 I N 4.748 125.387 120.570 0.115 0.000 2.362 40 I HA 0.381 4.553 4.170 0.003 0.000 0.289 40 I C 0.659 176.837 176.117 0.102 0.000 0.994 40 I CA -0.592 60.726 61.300 0.030 0.000 1.158 40 I CB 0.895 38.896 38.000 0.001 0.000 1.315 40 I HN 0.621 nan 8.210 nan 0.000 0.451 41 H N 4.882 123.962 119.070 0.016 0.000 3.038 41 H HA 0.783 5.342 4.556 0.006 0.000 0.289 41 H C -0.881 174.461 175.328 0.023 0.000 1.510 41 H CA -1.086 54.978 56.048 0.026 0.000 1.227 41 H CB 1.225 31.001 29.762 0.024 0.000 1.880 41 H HN 0.365 nan 8.280 nan 0.000 0.594 42 R N 0.078 120.663 120.500 0.142 0.000 2.674 42 R HA 0.710 5.052 4.340 0.003 0.000 0.266 42 R C -0.252 176.107 176.300 0.098 0.000 1.016 42 R CA -0.700 55.437 56.100 0.062 0.000 1.062 42 R CB 1.556 31.902 30.300 0.078 0.000 1.142 42 R HN 0.772 nan 8.270 nan 0.000 0.517 43 A N 1.154 123.993 122.820 0.032 0.000 2.409 43 A HA 0.040 4.362 4.320 0.003 0.000 0.246 43 A C -0.217 177.409 177.584 0.070 0.000 1.099 43 A CA -0.163 51.898 52.037 0.041 0.000 0.789 43 A CB 0.012 19.019 19.000 0.012 0.000 1.053 43 A HN 0.725 nan 8.150 nan 0.000 0.503 44 E N -0.564 119.673 120.200 0.061 0.000 2.502 44 E HA 0.305 4.657 4.350 0.003 0.000 0.261 44 E C 1.229 177.851 176.600 0.037 0.000 0.974 44 E CA 1.147 57.578 56.400 0.052 0.000 0.936 44 E CB 0.124 29.847 29.700 0.039 0.000 0.926 44 E HN 1.271 nan 8.360 nan 0.000 0.459 45 G N 2.677 111.497 108.800 0.034 0.000 2.212 45 G HA2 -0.316 3.646 3.960 0.003 0.000 0.266 45 G HA3 -0.316 3.646 3.960 0.003 0.000 0.266 45 G C 0.706 175.621 174.900 0.026 0.000 0.978 45 G CA 0.365 45.480 45.100 0.025 0.000 0.632 45 G HN 0.508 nan 8.290 nan 0.000 0.537 46 L N 0.954 122.198 121.223 0.034 0.000 2.591 46 L HA 0.449 4.791 4.340 0.003 0.000 0.228 46 L C 1.687 178.579 176.870 0.036 0.000 1.133 46 L CA 0.488 55.347 54.840 0.032 0.000 0.880 46 L CB -0.660 41.420 42.059 0.034 0.000 1.033 46 L HN 1.109 nan 8.230 nan 0.000 0.450 47 G N 1.031 109.853 108.800 0.037 0.000 2.728 47 G HA2 -0.173 3.789 3.960 0.003 0.000 0.294 47 G HA3 -0.173 3.789 3.960 0.003 0.000 0.294 47 G C -2.667 172.260 174.900 0.046 0.000 1.342 47 G CA -0.715 44.406 45.100 0.034 0.000 0.866 47 G HN 0.085 nan 8.290 nan 0.000 0.534 48 P HA 0.638 nan 4.420 nan 0.000 0.279 48 P C 0.603 177.937 177.300 0.056 0.000 1.276 48 P CA 1.160 64.286 63.100 0.043 0.000 0.801 48 P CB 1.114 32.830 31.700 0.027 0.000 1.127 49 G N -1.434 107.407 108.800 0.067 0.000 2.555 49 G HA2 0.302 4.264 3.960 0.003 0.000 0.686 49 G HA3 0.302 4.264 3.960 0.003 0.000 0.686 49 G C -0.264 174.694 174.900 0.097 0.000 1.275 49 G CA -0.455 44.688 45.100 0.072 0.000 0.871 49 G HN 0.734 nan 8.290 nan 0.000 0.603 50 G N -1.976 106.880 108.800 0.093 0.000 2.641 50 G HA2 0.517 4.480 3.960 0.003 0.000 0.239 50 G HA3 0.517 4.480 3.960 0.003 0.000 0.239 50 G C 0.348 175.312 174.900 0.106 0.000 1.402 50 G CA 0.449 45.613 45.100 0.105 0.000 1.046 50 G HN 1.545 nan 8.290 nan 0.000 0.565 51 c N 0.332 119.019 118.600 0.144 0.000 2.751 51 c HA 0.749 5.321 4.570 0.003 0.000 0.248 51 c C 0.738 174.942 174.090 0.190 0.000 1.710 51 c CA -0.007 56.433 56.329 0.185 0.000 1.676 51 c CB -1.161 41.537 42.510 0.313 0.000 3.106 51 c HN 1.381 nan 8.230 nan 0.000 0.502 52 G N 1.371 110.250 108.800 0.131 0.000 2.576 52 G HA2 0.060 4.022 3.960 0.003 0.000 0.686 52 G HA3 0.060 4.022 3.960 0.003 0.000 0.686 52 G C -1.666 173.312 174.900 0.131 0.000 1.242 52 G CA -0.835 44.326 45.100 0.102 0.000 0.819 52 G HN 0.200 nan 8.290 nan 0.000 0.655 53 D N -0.529 119.938 120.400 0.112 0.000 2.268 53 D HA 0.439 5.081 4.640 0.003 0.000 0.249 53 D C 0.304 176.712 176.300 0.180 0.000 1.008 53 D CA -0.249 53.844 54.000 0.154 0.000 0.939 53 D CB 1.267 42.151 40.800 0.140 0.000 1.170 53 D HN 0.581 nan 8.370 nan 0.000 0.468 54 W N 0.695 122.016 121.300 0.036 0.000 2.391 54 W HA 0.240 4.903 4.660 0.004 0.000 0.339 54 W C 1.367 177.887 176.519 0.001 0.000 1.252 54 W CA 1.858 59.211 57.345 0.013 0.000 1.304 54 W CB 0.187 29.630 29.460 -0.028 0.000 1.179 54 W HN 0.674 nan 8.180 nan 0.000 0.567 55 G N 2.827 111.187 108.800 -0.733 0.000 2.194 55 G HA2 -0.272 3.690 3.960 0.003 0.000 0.236 55 G HA3 -0.272 3.690 3.960 0.003 0.000 0.236 55 G C -0.165 174.561 174.900 -0.290 0.000 0.987 55 G CA 0.001 44.694 45.100 -0.678 0.000 0.635 55 G HN 0.584 nan 8.290 nan 0.000 0.520 56 N N 0.733 119.325 118.700 -0.180 0.000 2.312 56 N HA 0.592 5.334 4.740 0.003 0.000 0.296 56 N C -2.971 172.478 175.510 -0.102 0.000 1.193 56 N CA -1.249 51.741 53.050 -0.101 0.000 0.773 56 N CB 2.658 41.121 38.487 -0.040 0.000 1.435 56 N HN 0.025 nan 8.380 nan 0.000 0.484 57 P HA 0.233 nan 4.420 nan 0.000 0.272 57 P C -2.519 174.711 177.300 -0.115 0.000 1.240 57 P CA -0.825 62.203 63.100 -0.120 0.000 0.791 57 P CB -0.481 31.154 31.700 -0.107 0.000 0.978 58 P HA 0.231 nan 4.420 nan 0.000 0.274 58 P C -2.438 174.804 177.300 -0.096 0.000 1.237 58 P CA -1.817 61.191 63.100 -0.154 0.000 0.793 58 P CB -1.037 30.463 31.700 -0.332 0.000 0.977 59 P HA 0.152 nan 4.420 nan 0.000 0.271 59 P C 0.604 177.878 177.300 -0.043 0.000 1.216 59 P CA -0.004 63.077 63.100 -0.031 0.000 0.771 59 P CB 0.829 32.528 31.700 -0.003 0.000 0.864 60 K N 1.499 121.875 120.400 -0.040 0.000 2.283 60 K HA -0.132 4.190 4.320 0.003 0.000 0.202 60 K C 1.353 177.934 176.600 -0.032 0.000 1.048 60 K CA 1.494 57.755 56.287 -0.042 0.000 0.948 60 K CB -0.164 32.314 32.500 -0.037 0.000 0.742 60 K HN 0.577 nan 8.250 nan 0.000 0.458 61 D N 0.661 121.049 120.400 -0.020 0.000 2.117 61 D HA -0.150 4.493 4.640 0.003 0.000 0.197 61 D C 1.709 178.001 176.300 -0.014 0.000 0.987 61 D CA 1.613 55.605 54.000 -0.013 0.000 0.829 61 D CB -0.434 40.364 40.800 -0.003 0.000 0.961 61 D HN 0.207 nan 8.370 nan 0.000 0.460 62 V N -2.895 117.011 119.914 -0.013 0.000 3.621 62 V HA 0.306 4.428 4.120 0.003 0.000 0.263 62 V C 0.923 176.998 176.094 -0.030 0.000 1.272 62 V CA -0.214 62.079 62.300 -0.011 0.000 1.080 62 V CB -0.230 31.598 31.823 0.009 0.000 0.816 62 V HN 0.233 nan 8.190 nan 0.000 0.451 63 c N 2.783 121.353 118.600 -0.051 0.000 3.276 63 c HA 0.490 5.063 4.570 0.003 0.000 0.226 63 c C -0.759 173.275 174.090 -0.092 0.000 1.502 63 c CA -0.490 55.787 56.329 -0.088 0.000 1.488 63 c CB 0.230 42.660 42.510 -0.132 0.000 2.014 63 c HN 0.439 nan 8.230 nan 0.000 0.492 64 P HA -0.054 nan 4.420 nan 0.000 0.223 64 P C -0.100 177.151 177.300 -0.083 0.000 1.151 64 P CA 1.666 64.724 63.100 -0.069 0.000 0.787 64 P CB 0.325 31.993 31.700 -0.054 0.000 0.788 65 D N -3.676 116.662 120.400 -0.104 0.000 2.643 65 D HA 0.142 4.784 4.640 0.003 0.000 0.283 65 D C 0.716 176.915 176.300 -0.169 0.000 1.242 65 D CA -0.946 52.982 54.000 -0.120 0.000 0.863 65 D CB 0.533 41.271 40.800 -0.103 0.000 1.382 65 D HN -0.370 nan 8.370 nan 0.000 0.444 66 V N -0.124 119.673 119.914 -0.195 0.000 2.343 66 V HA -0.205 3.917 4.120 0.003 0.000 0.247 66 V C 2.319 178.135 176.094 -0.463 0.000 1.051 66 V CA 2.326 64.468 62.300 -0.264 0.000 1.036 66 V CB -0.727 30.976 31.823 -0.200 0.000 0.654 66 V HN 0.764 nan 8.190 nan 0.000 0.451 67 E N 0.110 119.966 120.200 -0.572 0.000 2.077 67 E HA -0.202 4.150 4.350 0.003 0.000 0.193 67 E C 2.303 178.688 176.600 -0.358 0.000 0.989 67 E CA 1.648 57.603 56.400 -0.742 0.000 0.800 67 E CB -0.077 29.376 29.700 -0.411 0.000 0.746 67 E HN 0.603 nan 8.360 nan 0.000 0.452 68 S N -0.089 115.483 115.700 -0.215 0.000 2.368 68 S HA -0.172 4.301 4.470 0.003 0.000 0.224 68 S C 2.092 176.634 174.600 -0.097 0.000 1.029 68 S CA 0.888 59.015 58.200 -0.121 0.000 0.988 68 S CB -0.472 62.675 63.200 -0.089 0.000 0.838 68 S HN 0.492 nan 8.310 nan 0.000 0.462 69 c N 2.039 120.572 118.600 -0.112 0.000 2.413 69 c HA -0.005 4.567 4.570 0.003 0.000 0.277 69 c C 2.917 177.022 174.090 0.024 0.000 1.265 69 c CA 0.815 57.118 56.329 -0.043 0.000 1.752 69 c CB -1.458 40.992 42.510 -0.100 0.000 1.998 69 c HN 0.612 nan 8.230 nan 0.000 0.489 70 A N -0.540 122.250 122.820 -0.050 0.000 2.067 70 A HA -0.122 4.200 4.320 0.003 0.000 0.219 70 A C 2.174 179.759 177.584 0.001 0.000 1.158 70 A CA 1.540 53.577 52.037 0.000 0.000 0.661 70 A CB -0.350 18.625 19.000 -0.041 0.000 0.801 70 A HN 0.780 nan 8.150 nan 0.000 0.452 71 K N -1.151 119.236 120.400 -0.021 0.000 2.335 71 K HA 0.100 4.422 4.320 0.003 0.000 0.195 71 K C 0.812 177.401 176.600 -0.018 0.000 1.058 71 K CA 0.366 56.645 56.287 -0.014 0.000 0.988 71 K CB 0.152 32.646 32.500 -0.011 0.000 0.880 71 K HN 0.257 nan 8.250 nan 0.000 0.513 72 N N 0.062 118.754 118.700 -0.013 0.000 2.392 72 N HA 0.021 4.763 4.740 0.003 0.000 0.177 72 N C -0.240 175.264 175.510 -0.011 0.000 1.066 72 N CA 0.358 53.404 53.050 -0.007 0.000 0.895 72 N CB 0.355 38.841 38.487 -0.002 0.000 0.988 72 N HN 0.037 nan 8.380 nan 0.000 0.457 73 c N 2.016 120.612 118.600 -0.008 0.000 2.322 73 c HA 0.554 5.126 4.570 0.003 0.000 0.324 73 c C -0.255 173.737 174.090 -0.163 0.000 1.284 73 c CA -1.003 55.304 56.329 -0.036 0.000 1.606 73 c CB 0.619 43.211 42.510 0.137 0.000 2.251 73 c HN 0.118 nan 8.230 nan 0.000 0.502 74 I N 3.880 124.261 120.570 -0.315 0.000 2.433 74 I HA 0.459 4.631 4.170 0.003 0.000 0.292 74 I C -0.115 175.753 176.117 -0.415 0.000 1.001 74 I CA -0.716 60.332 61.300 -0.420 0.000 1.119 74 I CB 1.499 39.103 38.000 -0.660 0.000 1.289 74 I HN 0.727 nan 8.210 nan 0.000 0.438 75 M N 5.588 125.001 119.600 -0.312 0.000 2.072 75 M HA 0.374 4.856 4.480 0.003 0.000 0.331 75 M C -0.521 175.715 176.300 -0.106 0.000 1.004 75 M CA -0.383 54.781 55.300 -0.226 0.000 0.952 75 M CB 1.066 33.459 32.600 -0.344 0.000 1.511 75 M HN 0.388 nan 8.290 nan 0.000 0.422 76 E N 3.094 123.339 120.200 0.074 0.000 2.331 76 E HA 0.331 4.683 4.350 0.003 0.000 0.272 76 E C 0.184 176.971 176.600 0.311 0.000 1.036 76 E CA -0.005 56.504 56.400 0.182 0.000 0.864 76 E CB 1.338 31.166 29.700 0.212 0.000 1.035 76 E HN 0.907 nan 8.360 nan 0.000 0.408 77 G N 1.816 110.832 108.800 0.361 0.000 2.544 77 G HA2 0.274 4.237 3.960 0.003 0.000 0.242 77 G HA3 0.274 4.237 3.960 0.003 0.000 0.242 77 G C -0.034 174.986 174.900 0.199 0.000 1.247 77 G CA -0.445 44.873 45.100 0.362 0.000 0.840 77 G HN 0.432 nan 8.290 nan 0.000 0.578 78 I N 3.192 123.821 120.570 0.099 0.000 2.328 78 I HA 0.226 4.399 4.170 0.003 0.000 0.287 78 I C -1.396 174.767 176.117 0.076 0.000 1.012 78 I CA -1.991 59.291 61.300 -0.030 0.000 1.195 78 I CB 2.803 40.519 38.000 -0.474 0.000 1.350 78 I HN 0.382 nan 8.210 nan 0.000 0.464 79 P HA 0.048 nan 4.420 nan 0.000 0.251 79 P C -0.158 177.207 177.300 0.108 0.000 1.223 79 P CA 0.653 63.801 63.100 0.080 0.000 0.796 79 P CB 0.427 32.163 31.700 0.061 0.000 1.068 80 D N -0.922 119.567 120.400 0.148 0.000 2.330 80 D HA 0.097 4.740 4.640 0.003 0.000 0.249 80 D C 0.163 176.603 176.300 0.233 0.000 1.306 80 D CA -0.770 53.325 54.000 0.158 0.000 0.956 80 D CB 0.128 40.984 40.800 0.093 0.000 1.261 80 D HN -0.267 nan 8.370 nan 0.000 0.544 81 Y N 1.377 121.702 120.300 0.042 0.000 2.497 81 Y HA -0.140 4.410 4.550 0.001 0.000 0.292 81 Y C 2.561 178.529 175.900 0.113 0.000 1.137 81 Y CA 1.426 59.568 58.100 0.069 0.000 1.285 81 Y CB -0.156 38.303 38.460 -0.002 0.000 0.991 81 Y HN 0.450 nan 8.280 nan 0.000 0.556 82 S N -0.852 114.962 115.700 0.190 0.000 2.442 82 S HA -0.189 4.283 4.470 0.003 0.000 0.236 82 S C 1.646 176.266 174.600 0.032 0.000 1.007 82 S CA 0.847 59.103 58.200 0.094 0.000 0.965 82 S CB -0.231 63.001 63.200 0.052 0.000 0.773 82 S HN 0.391 nan 8.310 nan 0.000 0.504 83 Q N -0.028 119.786 119.800 0.023 0.000 2.437 83 Q HA 0.047 4.389 4.340 0.003 0.000 0.210 83 Q C 0.240 176.006 176.000 -0.390 0.000 0.972 83 Q CA 0.950 56.654 55.803 -0.166 0.000 0.903 83 Q CB -0.412 28.201 28.738 -0.208 0.000 0.967 83 Q HN 0.867 nan 8.270 nan 0.000 0.486 84 Y N -1.015 119.215 120.300 -0.117 0.000 2.660 84 Y HA 0.347 4.900 4.550 0.006 0.000 0.254 84 Y C 1.281 177.126 175.900 -0.093 0.000 1.176 84 Y CA 0.017 58.031 58.100 -0.144 0.000 1.195 84 Y CB 0.732 39.040 38.460 -0.253 0.000 1.190 84 Y HN 0.154 nan 8.280 nan 0.000 0.535 85 G N 0.626 109.444 108.800 0.030 0.000 2.160 85 G HA2 -0.252 3.710 3.960 0.003 0.000 0.251 85 G HA3 -0.252 3.710 3.960 0.003 0.000 0.251 85 G C -0.419 174.522 174.900 0.068 0.000 1.008 85 G CA 0.384 45.501 45.100 0.028 0.000 0.724 85 G HN 0.155 nan 8.290 nan 0.000 0.514 86 V N 1.390 121.373 119.914 0.116 0.000 2.378 86 V HA 0.813 4.936 4.120 0.003 0.000 0.288 86 V C 0.417 176.601 176.094 0.150 0.000 1.016 86 V CA 0.199 62.590 62.300 0.152 0.000 0.840 86 V CB 1.582 33.554 31.823 0.248 0.000 0.994 86 V HN 0.890 nan 8.190 nan 0.000 0.431 87 T N 0.589 115.200 114.554 0.095 0.000 2.903 87 T HA 0.821 5.173 4.350 0.003 0.000 0.299 87 T C -0.375 174.353 174.700 0.045 0.000 1.093 87 T CA -0.606 61.534 62.100 0.066 0.000 1.002 87 T CB 2.215 71.109 68.868 0.043 0.000 1.127 87 T HN 0.715 nan 8.240 nan 0.000 0.488 88 T N -0.439 114.131 114.554 0.026 0.000 2.916 88 T HA 0.737 5.090 4.350 0.003 0.000 0.292 88 T C -0.978 173.726 174.700 0.006 0.000 1.055 88 T CA -0.860 61.248 62.100 0.014 0.000 1.009 88 T CB 1.787 70.651 68.868 -0.006 0.000 1.118 88 T HN 0.734 nan 8.240 nan 0.000 0.497 89 N N 0.043 118.745 118.700 0.005 0.000 2.621 89 N HA 0.466 5.208 4.740 0.003 0.000 0.271 89 N C 0.796 176.306 175.510 0.000 0.000 1.181 89 N CA 0.809 53.861 53.050 0.002 0.000 0.805 89 N CB 0.843 39.335 38.487 0.008 0.000 1.351 89 N HN 1.317 nan 8.380 nan 0.000 0.539 90 G N 2.565 111.355 108.800 -0.017 0.000 2.675 90 G HA2 -0.399 3.563 3.960 0.003 0.000 0.312 90 G HA3 -0.399 3.563 3.960 0.003 0.000 0.312 90 G C 0.779 175.661 174.900 -0.030 0.000 1.186 90 G CA 1.234 46.319 45.100 -0.024 0.000 0.965 90 G HN 1.069 nan 8.290 nan 0.000 0.548 91 T N -1.703 112.860 114.554 0.015 0.000 3.122 91 T HA 0.601 4.953 4.350 0.003 0.000 0.250 91 T C 0.741 175.484 174.700 0.072 0.000 1.067 91 T CA 1.145 63.272 62.100 0.045 0.000 0.966 91 T CB 0.304 69.266 68.868 0.156 0.000 1.002 91 T HN 0.724 nan 8.240 nan 0.000 0.542 92 S N 1.554 117.286 115.700 0.053 0.000 2.475 92 S HA 0.704 5.176 4.470 0.003 0.000 0.298 92 S C -0.962 173.672 174.600 0.058 0.000 1.119 92 S CA -0.797 57.441 58.200 0.064 0.000 1.085 92 S CB 1.511 64.737 63.200 0.044 0.000 1.028 92 S HN 0.456 nan 8.310 nan 0.000 0.489 93 L N 3.952 125.227 121.223 0.088 0.000 2.325 93 L HA 0.576 4.918 4.340 0.003 0.000 0.281 93 L C -0.315 176.590 176.870 0.059 0.000 1.004 93 L CA -0.344 54.550 54.840 0.090 0.000 0.823 93 L CB 1.078 43.225 42.059 0.148 0.000 1.236 93 L HN 0.633 nan 8.230 nan 0.000 0.415 94 R N 5.796 126.318 120.500 0.037 0.000 2.338 94 R HA 0.632 4.974 4.340 0.003 0.000 0.317 94 R C -1.733 174.582 176.300 0.026 0.000 0.968 94 R CA -0.620 55.483 56.100 0.005 0.000 0.849 94 R CB 0.844 31.148 30.300 0.007 0.000 1.128 94 R HN 0.777 nan 8.270 nan 0.000 0.448 95 L N 5.064 126.290 121.223 0.005 0.000 2.316 95 L HA 0.377 4.719 4.340 0.003 0.000 0.280 95 L C -0.381 176.510 176.870 0.036 0.000 1.006 95 L CA -0.664 54.200 54.840 0.040 0.000 0.836 95 L CB 1.889 43.990 42.059 0.070 0.000 1.221 95 L HN 0.548 nan 8.230 nan 0.000 0.418 96 Q N 2.078 121.904 119.800 0.043 0.000 2.303 96 Q HA 0.154 4.496 4.340 0.003 0.000 0.257 96 Q C 0.669 176.705 176.000 0.059 0.000 0.941 96 Q CA -0.305 55.526 55.803 0.047 0.000 0.931 96 Q CB 1.994 30.744 28.738 0.020 0.000 1.215 96 Q HN 0.510 nan 8.270 nan 0.000 0.437 97 H N 3.475 122.513 119.070 -0.052 0.000 2.363 97 H HA 0.085 4.642 4.556 0.002 0.000 0.301 97 H C -0.100 175.132 175.328 -0.160 0.000 1.074 97 H CA 0.855 56.817 56.048 -0.144 0.000 1.354 97 H CB 0.597 30.218 29.762 -0.234 0.000 1.397 97 H HN 0.484 nan 8.280 nan 0.000 0.516 98 I N 1.840 122.357 120.570 -0.088 0.000 2.533 98 I HA 0.201 4.373 4.170 0.003 0.000 0.290 98 I C -0.676 175.516 176.117 0.126 0.000 1.056 98 I CA -0.657 60.615 61.300 -0.047 0.000 1.057 98 I CB 2.765 40.773 38.000 0.014 0.000 1.240 98 I HN 0.009 nan 8.210 nan 0.000 0.423 99 L N 6.257 127.510 121.223 0.049 0.000 2.399 99 L HA 0.372 4.715 4.340 0.003 0.000 0.265 99 L C -1.518 175.335 176.870 -0.029 0.000 1.089 99 L CA -1.498 53.326 54.840 -0.027 0.000 0.802 99 L CB 0.906 42.919 42.059 -0.077 0.000 1.180 99 L HN 0.310 nan 8.230 nan 0.000 0.454 100 P HA -0.197 nan 4.420 nan 0.000 0.217 100 P C 0.527 177.803 177.300 -0.039 0.000 1.148 100 P CA 1.247 64.126 63.100 -0.368 0.000 0.828 100 P CB -0.003 31.484 31.700 -0.354 0.000 0.783 101 D N -2.464 117.918 120.400 -0.029 0.000 2.363 101 D HA 0.090 4.732 4.640 0.003 0.000 0.226 101 D C 1.407 177.731 176.300 0.040 0.000 1.020 101 D CA 0.780 54.782 54.000 0.003 0.000 0.892 101 D CB -0.919 39.862 40.800 -0.032 0.000 0.900 101 D HN 0.236 nan 8.370 nan 0.000 0.531 102 G N -0.115 108.741 108.800 0.092 0.000 2.194 102 G HA2 -0.318 3.644 3.960 0.003 0.000 0.236 102 G HA3 -0.318 3.644 3.960 0.003 0.000 0.236 102 G C 0.344 175.257 174.900 0.022 0.000 0.987 102 G CA -0.193 44.960 45.100 0.089 0.000 0.635 102 G HN 0.428 nan 8.290 nan 0.000 0.520 103 R N -0.219 120.268 120.500 -0.022 0.000 2.679 103 R HA 0.385 4.728 4.340 0.003 0.000 0.268 103 R C 0.159 176.390 176.300 -0.115 0.000 1.044 103 R CA 0.391 56.447 56.100 -0.074 0.000 1.105 103 R CB 0.918 31.148 30.300 -0.118 0.000 0.989 103 R HN 0.122 nan 8.270 nan 0.000 0.447 104 V N 5.429 125.245 119.914 -0.163 0.000 2.233 104 V HA 0.118 4.240 4.120 0.003 0.000 0.261 104 V C -1.365 174.546 176.094 -0.305 0.000 1.076 104 V CA -0.990 61.113 62.300 -0.329 0.000 1.001 104 V CB 0.900 32.518 31.823 -0.341 0.000 1.206 104 V HN 0.816 nan 8.190 nan 0.000 0.468 105 P HA -0.094 nan 4.420 nan 0.000 0.220 105 P C 0.887 178.123 177.300 -0.107 0.000 1.148 105 P CA 0.728 63.744 63.100 -0.140 0.000 0.803 105 P CB 0.278 31.918 31.700 -0.100 0.000 0.782 106 S N 0.467 116.062 115.700 -0.175 0.000 3.447 106 S HA -0.082 4.390 4.470 0.003 0.000 0.371 106 S C -1.947 172.690 174.600 0.061 0.000 0.951 106 S CA -0.183 58.034 58.200 0.027 0.000 1.269 106 S CB -1.195 62.011 63.200 0.010 0.000 0.919 106 S HN 0.245 nan 8.310 nan 0.000 0.516 107 P HA 0.229 nan 4.420 nan 0.000 0.271 107 P C -0.256 177.060 177.300 0.026 0.000 1.216 107 P CA -0.059 63.058 63.100 0.028 0.000 0.776 107 P CB 0.550 32.275 31.700 0.042 0.000 0.881 108 R N 2.265 122.726 120.500 -0.065 0.000 2.480 108 R HA 0.549 4.891 4.340 0.003 0.000 0.306 108 R C -0.811 175.292 176.300 -0.329 0.000 0.958 108 R CA -0.780 55.240 56.100 -0.132 0.000 0.861 108 R CB 1.295 31.490 30.300 -0.175 0.000 1.171 108 R HN 0.410 nan 8.270 nan 0.000 0.445 109 V N 1.054 120.755 119.914 -0.354 0.000 3.040 109 V HA 0.692 4.814 4.120 0.003 0.000 0.312 109 V C -1.532 174.212 176.094 -0.583 0.000 1.115 109 V CA -0.917 61.104 62.300 -0.464 0.000 0.998 109 V CB 1.765 33.530 31.823 -0.098 0.000 1.042 109 V HN 0.652 nan 8.190 nan 0.000 0.433 110 Y N 1.676 122.008 120.300 0.053 0.000 2.549 110 Y HA 0.775 5.339 4.550 0.023 0.000 0.339 110 Y C -0.294 175.651 175.900 0.075 0.000 1.053 110 Y CA -1.661 56.436 58.100 -0.005 0.000 1.105 110 Y CB 1.667 40.077 38.460 -0.083 0.000 1.258 110 Y HN 0.714 nan 8.280 nan 0.000 0.478 111 L N 2.898 124.239 121.223 0.197 0.000 2.260 111 L HA 0.442 4.784 4.340 0.003 0.000 0.289 111 L C -0.925 176.098 176.870 0.255 0.000 1.057 111 L CA 0.070 55.010 54.840 0.167 0.000 0.811 111 L CB -0.095 42.026 42.059 0.103 0.000 1.184 111 L HN 0.547 nan 8.230 nan 0.000 0.429 112 L N 3.606 124.954 121.223 0.208 0.000 2.379 112 L HA 0.367 4.709 4.340 0.003 0.000 0.269 112 L C 0.112 177.071 176.870 0.149 0.000 1.084 112 L CA -0.938 53.998 54.840 0.159 0.000 0.802 112 L CB 1.132 43.196 42.059 0.009 0.000 1.175 112 L HN 0.665 nan 8.230 nan 0.000 0.448 113 D N 0.926 121.399 120.400 0.123 0.000 2.393 113 D HA -0.018 4.624 4.640 0.003 0.000 0.246 113 D C 0.773 177.178 176.300 0.175 0.000 1.275 113 D CA -0.441 53.634 54.000 0.124 0.000 0.979 113 D CB 0.545 41.403 40.800 0.096 0.000 1.101 113 D HN 0.563 nan 8.370 nan 0.000 0.505 114 K N -1.489 119.004 120.400 0.154 0.000 2.360 114 K HA -0.148 4.174 4.320 0.003 0.000 0.201 114 K C 1.382 178.105 176.600 0.205 0.000 1.046 114 K CA 1.527 57.954 56.287 0.233 0.000 0.945 114 K CB -0.705 31.867 32.500 0.120 0.000 0.750 114 K HN 0.538 nan 8.250 nan 0.000 0.464 115 T N -1.611 113.000 114.554 0.095 0.000 3.081 115 T HA 0.144 4.496 4.350 0.003 0.000 0.255 115 T C 0.639 175.320 174.700 -0.033 0.000 1.113 115 T CA 0.180 62.295 62.100 0.025 0.000 1.082 115 T CB -0.200 68.679 68.868 0.018 0.000 0.939 115 T HN 0.408 nan 8.240 nan 0.000 0.506 116 K N -0.323 120.037 120.400 -0.067 0.000 3.547 116 K HA -0.203 4.119 4.320 0.003 0.000 0.309 116 K C 0.995 177.571 176.600 -0.040 0.000 1.324 116 K CA 1.361 57.529 56.287 -0.197 0.000 0.988 116 K CB -1.104 31.183 32.500 -0.354 0.000 1.261 116 K HN 0.404 nan 8.250 nan 0.000 0.444 117 R N 0.330 120.826 120.500 -0.008 0.000 2.508 117 R HA 0.243 4.585 4.340 0.003 0.000 0.300 117 R C 0.118 176.375 176.300 -0.073 0.000 0.970 117 R CA -0.199 55.901 56.100 0.001 0.000 1.102 117 R CB 0.817 31.122 30.300 0.008 0.000 1.246 117 R HN 0.050 nan 8.270 nan 0.000 0.539 118 R N 0.098 120.535 120.500 -0.104 0.000 2.584 118 R HA 0.253 4.595 4.340 0.003 0.000 0.276 118 R C -1.323 174.903 176.300 -0.123 0.000 1.046 118 R CA -0.741 55.284 56.100 -0.125 0.000 0.906 118 R CB 1.050 31.335 30.300 -0.025 0.000 1.215 118 R HN -0.124 nan 8.270 nan 0.000 0.449 119 Y N 1.253 121.576 120.300 0.038 0.000 2.578 119 Y HA 0.012 4.553 4.550 -0.015 0.000 0.339 119 Y C 0.675 176.584 175.900 0.015 0.000 1.231 119 Y CA 0.174 58.288 58.100 0.024 0.000 1.461 119 Y CB 0.430 38.883 38.460 -0.011 0.000 1.323 119 Y HN 0.500 nan 8.280 nan 0.000 0.590 120 E N 2.770 123.092 120.200 0.204 0.000 2.265 120 E HA 0.099 4.451 4.350 0.003 0.000 0.272 120 E C -1.117 175.510 176.600 0.045 0.000 1.067 120 E CA -0.094 56.389 56.400 0.139 0.000 0.900 120 E CB 0.138 29.946 29.700 0.180 0.000 1.017 120 E HN 0.284 nan 8.360 nan 0.000 0.431 121 M N 5.324 124.934 119.600 0.016 0.000 2.080 121 M HA 0.257 4.739 4.480 0.003 0.000 0.350 121 M C -0.930 175.191 176.300 -0.299 0.000 1.173 121 M CA -0.806 54.401 55.300 -0.155 0.000 1.052 121 M CB 0.331 32.862 32.600 -0.115 0.000 1.577 121 M HN 0.400 nan 8.290 nan 0.000 0.455 122 L N 4.613 125.572 121.223 -0.440 0.000 2.307 122 L HA 0.329 4.671 4.340 0.003 0.000 0.282 122 L C 0.385 176.901 176.870 -0.590 0.000 1.051 122 L CA 0.023 54.587 54.840 -0.461 0.000 0.804 122 L CB 0.568 42.255 42.059 -0.620 0.000 1.197 122 L HN 0.473 nan 8.230 nan 0.000 0.431 123 H N 5.588 124.587 119.070 -0.118 0.000 2.675 123 H HA 0.283 4.842 4.556 0.004 0.000 0.258 123 H C 0.300 175.631 175.328 0.006 0.000 1.271 123 H CA -0.206 55.804 56.048 -0.062 0.000 1.462 123 H CB 1.047 30.801 29.762 -0.013 0.000 1.467 123 H HN 0.590 nan 8.280 nan 0.000 0.501 124 L N 0.804 122.021 121.223 -0.010 0.000 2.554 124 L HA 0.068 4.410 4.340 0.003 0.000 0.225 124 L C 0.723 177.691 176.870 0.164 0.000 1.104 124 L CA 0.365 55.218 54.840 0.023 0.000 0.866 124 L CB 0.277 42.073 42.059 -0.438 0.000 1.047 124 L HN 0.286 nan 8.230 nan 0.000 0.468 125 T N 0.936 115.566 114.554 0.126 0.000 2.829 125 T HA 0.265 4.617 4.350 0.003 0.000 0.293 125 T C 1.149 175.931 174.700 0.137 0.000 0.970 125 T CA 0.947 63.135 62.100 0.147 0.000 1.168 125 T CB 0.763 69.688 68.868 0.095 0.000 0.911 125 T HN 0.562 nan 8.240 nan 0.000 0.535 126 G N 2.244 111.065 108.800 0.037 0.000 2.143 126 G HA2 -0.210 3.752 3.960 0.003 0.000 0.249 126 G HA3 -0.210 3.752 3.960 0.003 0.000 0.249 126 G C -0.105 174.447 174.900 -0.580 0.000 0.981 126 G CA -0.236 44.701 45.100 -0.272 0.000 0.665 126 G HN 0.590 nan 8.290 nan 0.000 0.528 127 F N 0.003 120.094 119.950 0.236 0.000 2.764 127 F HA 0.733 5.262 4.527 0.003 0.000 0.347 127 F C 0.254 176.273 175.800 0.364 0.000 1.151 127 F CA -0.633 57.526 58.000 0.265 0.000 1.021 127 F CB 1.208 40.364 39.000 0.261 0.000 1.438 127 F HN 0.246 nan 8.300 nan 0.000 0.516 128 E N 0.139 120.683 120.200 0.573 0.000 2.317 128 E HA 0.562 4.914 4.350 0.003 0.000 0.270 128 E C -2.136 174.786 176.600 0.538 0.000 0.885 128 E CA -0.674 56.018 56.400 0.486 0.000 0.760 128 E CB 2.959 32.853 29.700 0.323 0.000 1.227 128 E HN 0.436 nan 8.360 nan 0.000 0.434 129 F N 1.403 121.572 119.950 0.365 0.000 2.507 129 F HA 0.548 5.079 4.527 0.007 0.000 0.325 129 F C -1.187 174.762 175.800 0.248 0.000 1.116 129 F CA -0.114 58.096 58.000 0.350 0.000 0.930 129 F CB 2.429 41.612 39.000 0.304 0.000 1.146 129 F HN 0.518 nan 8.300 nan 0.000 0.447 130 T N 6.512 120.979 114.554 -0.145 0.000 2.909 130 T HA 0.699 5.051 4.350 0.003 0.000 0.299 130 T C -1.532 173.137 174.700 -0.051 0.000 1.073 130 T CA -0.385 61.677 62.100 -0.062 0.000 0.999 130 T CB 1.596 70.425 68.868 -0.065 0.000 1.098 130 T HN 0.472 nan 8.240 nan 0.000 0.477 131 F N -0.683 119.198 119.950 -0.114 0.000 2.668 131 F HA 0.783 5.314 4.527 0.006 0.000 0.309 131 F C -1.482 174.269 175.800 -0.082 0.000 1.117 131 F CA -1.277 56.672 58.000 -0.085 0.000 0.951 131 F CB 0.914 39.895 39.000 -0.031 0.000 1.323 131 F HN 0.248 nan 8.300 nan 0.000 0.451 132 D N 1.290 121.703 120.400 0.021 0.000 2.217 132 D HA 0.610 5.252 4.640 0.003 0.000 0.248 132 D C -1.055 175.238 176.300 -0.010 0.000 1.008 132 D CA -0.361 53.580 54.000 -0.100 0.000 0.914 132 D CB 2.530 43.309 40.800 -0.036 0.000 1.182 132 D HN 0.607 nan 8.370 nan 0.000 0.451 133 V N 0.687 120.442 119.914 -0.265 0.000 3.049 133 V HA 0.331 4.453 4.120 0.003 0.000 0.309 133 V C -1.799 174.089 176.094 -0.342 0.000 1.148 133 V CA -0.721 61.432 62.300 -0.244 0.000 0.990 133 V CB 2.583 34.212 31.823 -0.324 0.000 1.039 133 V HN 0.469 nan 8.190 nan 0.000 0.430 134 D N 4.278 124.573 120.400 -0.176 0.000 2.453 134 D HA 0.612 5.254 4.640 0.003 0.000 0.238 134 D C 0.249 176.540 176.300 -0.015 0.000 1.088 134 D CA 0.165 54.108 54.000 -0.095 0.000 0.854 134 D CB 1.878 42.648 40.800 -0.050 0.000 1.076 134 D HN 0.713 nan 8.370 nan 0.000 0.533 135 A N 2.818 125.687 122.820 0.081 0.000 2.387 135 A HA 0.082 4.404 4.320 0.003 0.000 0.234 135 A C 1.771 179.441 177.584 0.143 0.000 1.253 135 A CA 0.499 52.659 52.037 0.205 0.000 0.894 135 A CB -0.329 18.945 19.000 0.457 0.000 0.963 135 A HN 0.588 nan 8.150 nan 0.000 0.508 136 T N -1.164 113.446 114.554 0.093 0.000 2.759 136 T HA -0.151 4.201 4.350 0.003 0.000 0.269 136 T C 1.273 176.004 174.700 0.052 0.000 1.042 136 T CA 1.640 63.780 62.100 0.066 0.000 1.140 136 T CB -0.403 68.495 68.868 0.050 0.000 0.864 136 T HN 0.449 nan 8.240 nan 0.000 0.455 137 K N 1.101 121.532 120.400 0.052 0.000 2.596 137 K HA 0.362 4.684 4.320 0.003 0.000 0.211 137 K C -0.453 176.172 176.600 0.041 0.000 1.046 137 K CA -0.107 56.208 56.287 0.048 0.000 1.202 137 K CB -0.027 32.506 32.500 0.055 0.000 0.925 137 K HN 0.415 nan 8.250 nan 0.000 0.486 138 L N 3.027 124.276 121.223 0.043 0.000 2.356 138 L HA 0.334 4.676 4.340 0.003 0.000 0.264 138 L C -2.286 174.585 176.870 0.002 0.000 1.029 138 L CA -2.000 52.854 54.840 0.023 0.000 0.897 138 L CB 0.880 42.971 42.059 0.055 0.000 1.256 138 L HN -0.044 nan 8.230 nan 0.000 0.444 139 P HA 0.114 nan 4.420 nan 0.000 0.279 139 P C -0.140 177.120 177.300 -0.066 0.000 1.282 139 P CA -0.681 62.401 63.100 -0.030 0.000 0.788 139 P CB 0.791 32.480 31.700 -0.018 0.000 1.139 140 c N -0.320 118.232 118.600 -0.081 0.000 2.348 140 c HA 0.250 4.822 4.570 0.003 0.000 0.391 140 c C 2.060 176.070 174.090 -0.134 0.000 1.463 140 c CA 2.072 58.330 56.329 -0.119 0.000 1.550 140 c CB -1.749 40.698 42.510 -0.106 0.000 2.539 140 c HN 0.986 nan 8.230 nan 0.000 0.588 141 G N 3.028 111.709 108.800 -0.199 0.000 2.268 141 G HA2 -0.198 3.765 3.960 0.003 0.000 0.240 141 G HA3 -0.198 3.765 3.960 0.003 0.000 0.240 141 G C 0.084 174.849 174.900 -0.225 0.000 1.010 141 G CA 0.193 45.164 45.100 -0.214 0.000 0.618 141 G HN 0.593 nan 8.290 nan 0.000 0.516 142 M N 0.898 120.378 119.600 -0.200 0.000 2.235 142 M HA 0.423 4.905 4.480 0.003 0.000 0.351 142 M C -0.002 176.079 176.300 -0.365 0.000 1.178 142 M CA -0.735 54.417 55.300 -0.248 0.000 1.143 142 M CB 1.078 33.578 32.600 -0.167 0.000 1.530 142 M HN 0.236 nan 8.290 nan 0.000 0.461 143 N N 2.052 120.446 118.700 -0.509 0.000 2.518 143 N HA 0.223 4.965 4.740 0.003 0.000 0.254 143 N C -1.317 174.071 175.510 -0.203 0.000 0.979 143 N CA -0.152 52.588 53.050 -0.517 0.000 0.930 143 N CB 1.018 38.887 38.487 -1.030 0.000 1.152 143 N HN 0.632 nan 8.380 nan 0.000 0.505 144 S N 2.251 117.963 115.700 0.020 0.000 2.475 144 S HA 0.808 5.280 4.470 0.003 0.000 0.281 144 S C -0.105 174.792 174.600 0.496 0.000 1.198 144 S CA -0.766 57.629 58.200 0.326 0.000 1.063 144 S CB 1.282 64.760 63.200 0.463 0.000 0.972 144 S HN 0.598 nan 8.310 nan 0.000 0.486 145 A N 3.482 126.688 122.820 0.643 0.000 2.365 145 A HA 0.834 5.156 4.320 0.003 0.000 0.318 145 A C -0.929 177.047 177.584 0.653 0.000 1.091 145 A CA -0.919 51.516 52.037 0.664 0.000 0.763 145 A CB 1.334 20.700 19.000 0.610 0.000 1.248 145 A HN 1.202 nan 8.150 nan 0.000 0.442 146 L N 3.047 124.601 121.223 0.553 0.000 2.491 146 L HA 0.754 5.096 4.340 0.003 0.000 0.267 146 L C -1.649 175.355 176.870 0.223 0.000 0.971 146 L CA -0.552 54.333 54.840 0.075 0.000 0.857 146 L CB 1.381 43.064 42.059 -0.627 0.000 1.226 146 L HN 0.967 nan 8.230 nan 0.000 0.408 147 Y N 3.027 123.291 120.300 -0.060 0.000 2.725 147 Y HA 0.733 5.283 4.550 -0.001 0.000 0.333 147 Y C -2.102 173.737 175.900 -0.101 0.000 1.242 147 Y CA -1.557 56.529 58.100 -0.023 0.000 1.059 147 Y CB 1.240 39.762 38.460 0.104 0.000 1.306 147 Y HN 0.325 nan 8.280 nan 0.000 0.454 148 L N 2.070 123.289 121.223 -0.006 0.000 2.346 148 L HA 0.768 5.110 4.340 0.003 0.000 0.276 148 L C -0.511 176.329 176.870 -0.050 0.000 1.006 148 L CA -0.801 53.939 54.840 -0.166 0.000 0.817 148 L CB 2.153 44.086 42.059 -0.211 0.000 1.272 148 L HN 0.736 nan 8.230 nan 0.000 0.421 149 S N 0.568 116.174 115.700 -0.155 0.000 2.542 149 S HA 0.223 4.696 4.470 0.003 0.000 0.293 149 S C -0.283 174.203 174.600 -0.190 0.000 1.089 149 S CA -0.625 57.494 58.200 -0.135 0.000 0.961 149 S CB 2.068 65.159 63.200 -0.181 0.000 1.062 149 S HN 0.597 nan 8.310 nan 0.000 0.483 150 E N 2.798 122.908 120.200 -0.150 0.000 2.346 150 E HA 0.145 4.497 4.350 0.003 0.000 0.317 150 E C -0.479 176.048 176.600 -0.123 0.000 1.404 150 E CA -0.055 56.266 56.400 -0.132 0.000 1.534 150 E CB -0.104 29.542 29.700 -0.090 0.000 1.309 150 E HN 0.492 nan 8.360 nan 0.000 0.499 151 M N 0.733 120.231 119.600 -0.170 0.000 2.228 151 M HA 0.127 4.609 4.480 0.003 0.000 0.326 151 M C 0.338 176.638 176.300 -0.000 0.000 1.122 151 M CA -0.344 54.882 55.300 -0.123 0.000 1.161 151 M CB 0.615 33.045 32.600 -0.282 0.000 1.437 151 M HN 0.296 nan 8.290 nan 0.000 0.465 152 H N 2.192 121.266 119.070 0.007 0.000 2.848 152 H HA 0.090 4.648 4.556 0.002 0.000 0.341 152 H C -1.958 173.459 175.328 0.148 0.000 1.060 152 H CA -0.910 55.173 56.048 0.058 0.000 1.444 152 H CB 0.871 30.666 29.762 0.056 0.000 1.446 152 H HN 0.291 nan 8.280 nan 0.000 0.583 153 P HA -0.129 nan 4.420 nan 0.000 0.220 153 P C 0.731 178.105 177.300 0.122 0.000 1.148 153 P CA 1.692 64.824 63.100 0.054 0.000 0.803 153 P CB 0.234 31.876 31.700 -0.098 0.000 0.782 154 T N -5.503 109.211 114.554 0.266 0.000 3.186 154 T HA 0.432 4.784 4.350 0.003 0.000 0.257 154 T C 1.283 176.064 174.700 0.135 0.000 1.029 154 T CA 0.121 62.300 62.100 0.132 0.000 0.916 154 T CB -0.946 68.011 68.868 0.149 0.000 1.041 154 T HN 0.214 nan 8.240 nan 0.000 0.562 155 G N 1.325 110.303 108.800 0.297 0.000 2.198 155 G HA2 0.044 4.007 3.960 0.003 0.000 0.260 155 G HA3 0.044 4.007 3.960 0.003 0.000 0.260 155 G C 0.673 175.619 174.900 0.077 0.000 1.025 155 G CA 0.244 45.507 45.100 0.271 0.000 0.769 155 G HN 1.902 nan 8.290 nan 0.000 0.507 156 A N -1.463 121.265 122.820 -0.154 0.000 2.739 156 A HA -0.164 4.158 4.320 0.003 0.000 0.296 156 A C 0.882 178.346 177.584 -0.201 0.000 1.488 156 A CA 2.426 54.142 52.037 -0.535 0.000 0.746 156 A CB -1.641 17.143 19.000 -0.359 0.000 1.047 156 A HN 1.918 nan 8.150 nan 0.000 0.477 157 K N 0.376 120.721 120.400 -0.092 0.000 2.511 157 K HA 0.335 4.657 4.320 0.003 0.000 0.280 157 K C 0.621 177.182 176.600 -0.065 0.000 1.008 157 K CA 0.999 57.264 56.287 -0.038 0.000 1.050 157 K CB 0.114 32.614 32.500 -0.001 0.000 0.889 157 K HN 1.420 nan 8.250 nan 0.000 0.484 158 S N 1.957 117.624 115.700 -0.055 0.000 2.661 158 S HA 0.148 4.620 4.470 0.003 0.000 0.268 158 S C 0.556 175.097 174.600 -0.098 0.000 1.162 158 S CA -0.927 57.226 58.200 -0.078 0.000 0.817 158 S CB 1.062 64.214 63.200 -0.079 0.000 1.141 158 S HN 0.738 nan 8.310 nan 0.000 0.477 159 K N -0.353 119.935 120.400 -0.186 0.000 2.074 159 K HA -0.153 4.169 4.320 0.003 0.000 0.209 159 K C 0.968 177.437 176.600 -0.217 0.000 1.048 159 K CA 1.978 58.100 56.287 -0.274 0.000 0.926 159 K CB -0.455 31.753 32.500 -0.485 0.000 0.713 159 K HN 0.678 nan 8.250 nan 0.000 0.444 160 Y N -0.326 119.961 120.300 -0.020 0.000 2.500 160 Y HA 0.120 4.666 4.550 -0.007 0.000 0.270 160 Y C 0.555 176.446 175.900 -0.015 0.000 1.134 160 Y CA -0.026 58.066 58.100 -0.013 0.000 1.293 160 Y CB 0.105 38.565 38.460 -0.001 0.000 1.063 160 Y HN 0.117 nan 8.280 nan 0.000 0.534 161 N N 1.098 119.851 118.700 0.088 0.000 2.918 161 N HA 0.184 4.926 4.740 0.003 0.000 0.270 161 N C -2.279 173.227 175.510 -0.006 0.000 1.536 161 N CA -2.363 50.707 53.050 0.034 0.000 0.877 161 N CB 0.761 39.272 38.487 0.040 0.000 1.190 161 N HN -0.098 nan 8.380 nan 0.000 0.492 162 P HA 0.026 nan 4.420 nan 0.000 0.223 162 P C 1.318 178.612 177.300 -0.011 0.000 1.151 162 P CA 0.661 63.742 63.100 -0.032 0.000 0.787 162 P CB 0.230 31.902 31.700 -0.045 0.000 0.788 163 G N 0.100 108.882 108.800 -0.030 0.000 2.433 163 G HA2 0.080 4.042 3.960 0.003 0.000 0.216 163 G HA3 0.080 4.042 3.960 0.003 0.000 0.216 163 G C 1.059 176.102 174.900 0.237 0.000 1.186 163 G CA 0.988 46.145 45.100 0.096 0.000 0.779 163 G HN 0.578 nan 8.290 nan 0.000 0.543 164 G N -0.251 108.624 108.800 0.126 0.000 2.575 164 G HA2 0.073 4.035 3.960 0.003 0.000 0.267 164 G HA3 0.073 4.035 3.960 0.003 0.000 0.267 164 G C 1.368 176.347 174.900 0.131 0.000 1.264 164 G CA 1.564 46.726 45.100 0.104 0.000 0.935 164 G HN 1.350 nan 8.290 nan 0.000 0.568 165 A N -1.717 121.090 122.820 -0.022 0.000 2.019 165 A HA 0.074 4.396 4.320 0.003 0.000 0.219 165 A C 2.118 179.677 177.584 -0.041 0.000 1.164 165 A CA 2.471 54.343 52.037 -0.275 0.000 0.644 165 A CB -0.507 17.949 19.000 -0.907 0.000 0.805 165 A HN 1.423 nan 8.150 nan 0.000 0.449 166 Y N -1.297 118.964 120.300 -0.065 0.000 2.315 166 Y HA -0.231 4.318 4.550 -0.001 0.000 0.288 166 Y C 1.268 177.147 175.900 -0.034 0.000 1.154 166 Y CA 1.888 59.962 58.100 -0.044 0.000 1.229 166 Y CB -0.145 38.280 38.460 -0.057 0.000 0.980 166 Y HN 0.426 nan 8.280 nan 0.000 0.540 167 Y N -0.786 119.634 120.300 0.200 0.000 2.555 167 Y HA 0.326 4.876 4.550 -0.001 0.000 0.259 167 Y C 1.468 177.378 175.900 0.017 0.000 1.179 167 Y CA 0.057 58.149 58.100 -0.012 0.000 1.230 167 Y CB 0.632 39.003 38.460 -0.149 0.000 1.146 167 Y HN 0.090 nan 8.280 nan 0.000 0.526 168 G N 1.415 110.423 108.800 0.346 0.000 2.176 168 G HA2 -0.316 3.646 3.960 0.003 0.000 0.252 168 G HA3 -0.316 3.646 3.960 0.003 0.000 0.252 168 G C 0.323 175.521 174.900 0.496 0.000 1.024 168 G CA 0.377 45.810 45.100 0.554 0.000 0.755 168 G HN 0.430 nan 8.290 nan 0.000 0.507 169 T N -2.945 111.821 114.554 0.352 0.000 2.828 169 T HA 0.613 4.965 4.350 0.003 0.000 0.290 169 T C 1.623 176.492 174.700 0.281 0.000 1.019 169 T CA 0.884 63.142 62.100 0.264 0.000 1.031 169 T CB 1.792 70.756 68.868 0.161 0.000 1.001 169 T HN 2.117 nan 8.240 nan 0.000 0.531 170 G N -0.212 108.712 108.800 0.207 0.000 2.141 170 G HA2 -0.243 3.719 3.960 0.003 0.000 0.231 170 G HA3 -0.243 3.719 3.960 0.003 0.000 0.231 170 G C -0.169 174.774 174.900 0.072 0.000 0.984 170 G CA 0.013 45.199 45.100 0.143 0.000 0.660 170 G HN 1.132 nan 8.290 nan 0.000 0.525 171 Y N 1.686 121.982 120.300 -0.006 0.000 2.702 171 Y HA 0.350 4.910 4.550 0.017 0.000 0.336 171 Y C 1.059 176.972 175.900 0.022 0.000 1.235 171 Y CA 0.157 58.223 58.100 -0.057 0.000 1.492 171 Y CB 0.276 38.803 38.460 0.111 0.000 1.308 171 Y HN 0.918 nan 8.280 nan 0.000 0.589 172 c N 4.120 122.162 118.600 -0.929 0.000 3.288 172 c HA 0.910 5.482 4.570 0.003 0.000 0.318 172 c C -1.286 172.300 174.090 -0.839 0.000 1.356 172 c CA -0.501 55.431 56.329 -0.662 0.000 1.359 172 c CB 1.335 43.675 42.510 -0.283 0.000 1.688 172 c HN 0.965 nan 8.230 nan 0.000 0.467 173 D N -0.501 119.647 120.400 -0.419 0.000 2.779 173 D HA 0.552 5.194 4.640 0.003 0.000 0.331 173 D C 0.242 176.417 176.300 -0.208 0.000 1.331 173 D CA -0.045 53.802 54.000 -0.255 0.000 0.866 173 D CB 1.009 41.742 40.800 -0.112 0.000 1.409 173 D HN 1.030 nan 8.370 nan 0.000 0.486 174 A N -0.830 121.859 122.820 -0.217 0.000 2.235 174 A HA -0.027 4.295 4.320 0.003 0.000 0.208 174 A C 1.231 178.672 177.584 -0.237 0.000 1.172 174 A CA 0.753 52.677 52.037 -0.189 0.000 0.786 174 A CB -0.506 18.399 19.000 -0.157 0.000 0.804 174 A HN 0.361 nan 8.150 nan 0.000 0.479 175 Q N -2.015 117.557 119.800 -0.380 0.000 2.408 175 Q HA 0.078 4.421 4.340 0.003 0.000 0.205 175 Q C 0.680 176.336 176.000 -0.572 0.000 0.919 175 Q CA 0.523 55.964 55.803 -0.603 0.000 0.932 175 Q CB -0.604 27.382 28.738 -1.253 0.000 1.058 175 Q HN 0.636 nan 8.270 nan 0.000 0.517 176 c N 1.633 120.024 118.600 -0.349 0.000 4.350 176 c HA -0.178 4.394 4.570 0.003 0.000 0.302 176 c C 0.109 174.133 174.090 -0.110 0.000 1.390 176 c CA -0.655 55.572 56.329 -0.169 0.000 2.016 176 c CB -3.041 39.408 42.510 -0.100 0.000 1.271 176 c HN 0.248 nan 8.230 nan 0.000 0.760 177 F N -0.253 119.699 119.950 0.003 0.000 2.496 177 F HA 0.384 4.910 4.527 -0.001 0.000 0.344 177 F C 0.838 176.532 175.800 -0.177 0.000 1.155 177 F CA -0.125 57.827 58.000 -0.081 0.000 1.302 177 F CB 0.338 39.355 39.000 0.028 0.000 1.159 177 F HN -0.016 nan 8.300 nan 0.000 0.595 178 V N 2.143 121.989 119.914 -0.113 0.000 2.432 178 V HA 0.354 4.476 4.120 0.003 0.000 0.271 178 V C 0.112 176.009 176.094 -0.327 0.000 1.046 178 V CA -0.474 61.710 62.300 -0.193 0.000 0.945 178 V CB 0.597 32.298 31.823 -0.203 0.000 0.992 178 V HN 0.884 nan 8.190 nan 0.000 0.471 179 T N 3.421 117.889 114.554 -0.144 0.000 2.887 179 T HA 0.492 4.844 4.350 0.003 0.000 0.288 179 T C -1.949 172.739 174.700 -0.020 0.000 1.021 179 T CA -2.138 59.920 62.100 -0.069 0.000 1.000 179 T CB 2.371 71.304 68.868 0.109 0.000 1.034 179 T HN 0.378 nan 8.240 nan 0.000 0.467 180 P HA 0.110 nan 4.420 nan 0.000 0.226 180 P C -0.408 176.725 177.300 -0.279 0.000 1.153 180 P CA 0.526 63.581 63.100 -0.075 0.000 0.777 180 P CB -0.055 31.666 31.700 0.035 0.000 0.794 181 F N -0.382 119.580 119.950 0.020 0.000 2.551 181 F HA 0.490 5.011 4.527 -0.011 0.000 0.316 181 F C 0.455 176.278 175.800 0.038 0.000 1.089 181 F CA -1.081 56.932 58.000 0.021 0.000 0.915 181 F CB 1.805 40.823 39.000 0.030 0.000 1.186 181 F HN -0.370 nan 8.300 nan 0.000 0.456 182 I N 2.840 123.505 120.570 0.158 0.000 2.499 182 I HA 0.278 4.450 4.170 0.003 0.000 0.288 182 I C -0.417 175.763 176.117 0.105 0.000 1.048 182 I CA -0.844 60.523 61.300 0.111 0.000 1.062 182 I CB 1.708 39.728 38.000 0.033 0.000 1.238 182 I HN 0.588 nan 8.210 nan 0.000 0.426 183 N N 4.501 123.263 118.700 0.102 0.000 2.708 183 N HA -0.193 4.549 4.740 0.003 0.000 0.249 183 N C 0.893 176.459 175.510 0.094 0.000 1.097 183 N CA 1.447 54.540 53.050 0.072 0.000 0.710 183 N CB -0.858 37.637 38.487 0.013 0.000 1.032 183 N HN 1.173 nan 8.380 nan 0.000 0.551 184 G N -1.653 107.237 108.800 0.150 0.000 2.155 184 G HA2 -0.307 3.655 3.960 0.003 0.000 0.257 184 G HA3 -0.307 3.655 3.960 0.003 0.000 0.257 184 G C -0.058 174.991 174.900 0.250 0.000 0.983 184 G CA 0.721 45.913 45.100 0.152 0.000 0.676 184 G HN 0.455 nan 8.290 nan 0.000 0.528 185 L N 0.180 121.559 121.223 0.261 0.000 2.365 185 L HA 0.684 5.026 4.340 0.003 0.000 0.273 185 L C 1.175 178.075 176.870 0.050 0.000 1.000 185 L CA -0.826 54.129 54.840 0.192 0.000 0.819 185 L CB 1.876 43.988 42.059 0.088 0.000 1.284 185 L HN 0.156 nan 8.230 nan 0.000 0.418 186 G N 0.473 109.169 108.800 -0.173 0.000 2.305 186 G HA2 -0.082 3.880 3.960 0.003 0.000 0.243 186 G HA3 -0.082 3.880 3.960 0.003 0.000 0.243 186 G C 0.106 174.800 174.900 -0.343 0.000 1.288 186 G CA -0.083 44.649 45.100 -0.613 0.000 0.901 186 G HN 0.683 nan 8.290 nan 0.000 0.516 187 N N 2.744 121.228 118.700 -0.360 0.000 3.188 187 N HA 0.057 4.799 4.740 0.003 0.000 0.279 187 N C 1.619 177.020 175.510 -0.183 0.000 1.213 187 N CA -0.785 52.143 53.050 -0.204 0.000 1.138 187 N CB 0.044 38.434 38.487 -0.161 0.000 1.417 187 N HN 0.298 nan 8.380 nan 0.000 0.526 188 I N 0.572 121.042 120.570 -0.166 0.000 2.286 188 I HA -0.190 3.982 4.170 0.003 0.000 0.248 188 I C 1.244 177.297 176.117 -0.107 0.000 1.115 188 I CA 1.205 62.422 61.300 -0.139 0.000 1.392 188 I CB -0.573 37.354 38.000 -0.122 0.000 1.065 188 I HN 0.524 nan 8.210 nan 0.000 0.418 189 E N 0.393 120.535 120.200 -0.097 0.000 2.489 189 E HA 0.177 4.529 4.350 0.003 0.000 0.193 189 E C 1.141 177.694 176.600 -0.078 0.000 1.057 189 E CA 0.395 56.748 56.400 -0.079 0.000 0.866 189 E CB 0.046 29.703 29.700 -0.072 0.000 0.916 189 E HN 0.557 nan 8.360 nan 0.000 0.500 190 G N 2.799 111.544 108.800 -0.091 0.000 2.273 190 G HA2 -0.324 3.638 3.960 0.003 0.000 0.280 190 G HA3 -0.324 3.638 3.960 0.003 0.000 0.280 190 G C -0.018 174.835 174.900 -0.078 0.000 1.047 190 G CA 0.323 45.371 45.100 -0.088 0.000 0.869 190 G HN 0.140 nan 8.290 nan 0.000 0.502 191 K N -0.232 120.120 120.400 -0.081 0.000 2.180 191 K HA 0.467 4.789 4.320 0.003 0.000 0.251 191 K C 1.176 177.737 176.600 -0.065 0.000 1.014 191 K CA 0.183 56.425 56.287 -0.075 0.000 0.913 191 K CB 0.672 33.114 32.500 -0.097 0.000 1.008 191 K HN 0.302 nan 8.250 nan 0.000 0.490 192 G N -0.178 108.593 108.800 -0.048 0.000 2.451 192 G HA2 0.168 4.130 3.960 0.003 0.000 0.303 192 G HA3 0.168 4.130 3.960 0.003 0.000 0.303 192 G C -0.846 174.039 174.900 -0.024 0.000 1.166 192 G CA -0.418 44.665 45.100 -0.029 0.000 0.884 192 G HN 0.367 nan 8.290 nan 0.000 0.514 193 S N -0.095 115.602 115.700 -0.005 0.000 2.512 193 S HA 0.391 4.863 4.470 0.003 0.000 0.291 193 S C -0.090 174.484 174.600 -0.044 0.000 1.151 193 S CA -0.742 57.451 58.200 -0.012 0.000 1.120 193 S CB -0.765 62.450 63.200 0.024 0.000 1.029 193 S HN 0.623 nan 8.310 nan 0.000 0.485 194 c N 4.459 123.048 118.600 -0.018 0.000 2.358 194 c HA 0.907 5.479 4.570 0.003 0.000 0.342 194 c C 0.410 174.478 174.090 -0.036 0.000 1.234 194 c CA -0.900 55.414 56.329 -0.025 0.000 1.969 194 c CB -0.897 41.647 42.510 0.058 0.000 2.346 194 c HN 1.010 nan 8.230 nan 0.000 0.525 195 c N 1.981 120.530 118.600 -0.085 0.000 3.292 195 c HA 0.460 5.032 4.570 0.003 0.000 0.338 195 c C -0.924 173.118 174.090 -0.079 0.000 1.323 195 c CA -0.996 55.287 56.329 -0.076 0.000 1.232 195 c CB 0.326 42.779 42.510 -0.096 0.000 1.517 195 c HN 0.835 nan 8.230 nan 0.000 0.470 196 N N 1.532 120.198 118.700 -0.058 0.000 2.353 196 N HA 0.289 5.031 4.740 0.003 0.000 0.248 196 N C -0.241 175.256 175.510 -0.021 0.000 1.240 196 N CA 0.845 53.879 53.050 -0.028 0.000 0.862 196 N CB 0.659 39.129 38.487 -0.029 0.000 1.086 196 N HN 0.814 nan 8.380 nan 0.000 0.453 197 S N 1.613 117.334 115.700 0.035 0.000 2.575 197 S HA 0.343 4.815 4.470 0.003 0.000 0.278 197 S C -0.608 174.088 174.600 0.161 0.000 1.139 197 S CA -0.696 57.544 58.200 0.066 0.000 0.954 197 S CB 1.774 64.966 63.200 -0.014 0.000 1.054 197 S HN 0.513 nan 8.310 nan 0.000 0.483 198 M N 3.382 123.078 119.600 0.160 0.000 2.047 198 M HA 0.431 4.914 4.480 0.003 0.000 0.342 198 M C -1.653 174.805 176.300 0.263 0.000 1.058 198 M CA -0.589 54.835 55.300 0.207 0.000 0.991 198 M CB 0.180 32.853 32.600 0.123 0.000 1.474 198 M HN 0.267 nan 8.290 nan 0.000 0.419 199 D N 6.249 126.839 120.400 0.317 0.000 2.453 199 D HA 0.206 4.848 4.640 0.003 0.000 0.223 199 D C 1.234 177.736 176.300 0.337 0.000 1.183 199 D CA 0.161 54.362 54.000 0.336 0.000 0.933 199 D CB 0.177 41.187 40.800 0.350 0.000 1.038 199 D HN 0.679 nan 8.370 nan 0.000 0.513 200 I N 0.386 121.151 120.570 0.325 0.000 2.163 200 I HA -0.111 4.061 4.170 0.003 0.000 0.243 200 I C 0.918 177.330 176.117 0.492 0.000 1.085 200 I CA 0.993 62.498 61.300 0.341 0.000 1.347 200 I CB 0.221 38.363 38.000 0.237 0.000 1.044 200 I HN 0.376 nan 8.210 nan 0.000 0.408 201 W N 2.125 123.600 121.300 0.293 0.000 2.968 201 W HA 0.437 5.097 4.660 0.001 0.000 0.337 201 W C -1.595 175.144 176.519 0.366 0.000 1.060 201 W CA -0.567 57.001 57.345 0.370 0.000 1.240 201 W CB 1.493 31.226 29.460 0.455 0.000 1.370 201 W HN -0.063 nan 8.180 nan 0.000 0.459 202 E N 4.229 124.457 120.200 0.047 0.000 2.255 202 E HA 0.676 5.028 4.350 0.003 0.000 0.256 202 E C -0.722 175.627 176.600 -0.419 0.000 0.887 202 E CA -0.349 56.020 56.400 -0.052 0.000 0.782 202 E CB 1.955 31.813 29.700 0.263 0.000 1.214 202 E HN 0.465 nan 8.360 nan 0.000 0.417 203 A N 3.246 125.666 122.820 -0.666 0.000 2.601 203 A HA 0.683 5.005 4.320 0.003 0.000 0.291 203 A C -1.330 176.073 177.584 -0.301 0.000 1.075 203 A CA -0.905 50.717 52.037 -0.691 0.000 0.671 203 A CB 1.433 19.508 19.000 -1.542 0.000 1.277 203 A HN 0.662 nan 8.150 nan 0.000 0.417 204 N N -1.352 117.271 118.700 -0.129 0.000 3.439 204 N HA 0.448 5.190 4.740 0.003 0.000 0.343 204 N C 0.578 176.205 175.510 0.194 0.000 1.597 204 N CA 0.145 53.216 53.050 0.036 0.000 0.733 204 N CB 0.335 38.781 38.487 -0.068 0.000 1.973 204 N HN 0.726 nan 8.380 nan 0.000 0.646 205 S N -1.882 113.890 115.700 0.121 0.000 2.561 205 S HA 0.115 4.587 4.470 0.003 0.000 0.225 205 S C 0.850 175.443 174.600 -0.012 0.000 0.977 205 S CA 0.082 58.329 58.200 0.077 0.000 0.926 205 S CB -0.276 62.936 63.200 0.020 0.000 0.769 205 S HN 0.439 nan 8.310 nan 0.000 0.533 206 R N 1.157 121.683 120.500 0.044 0.000 2.279 206 R HA 0.569 4.911 4.340 0.003 0.000 0.195 206 R C 0.504 176.878 176.300 0.123 0.000 0.905 206 R CA 0.739 56.832 56.100 -0.010 0.000 1.044 206 R CB -0.268 29.983 30.300 -0.082 0.000 1.056 206 R HN 0.475 nan 8.270 nan 0.000 0.535 207 A N 0.076 122.991 122.820 0.159 0.000 2.594 207 A HA 0.596 4.918 4.320 0.003 0.000 0.295 207 A C -1.218 176.205 177.584 -0.268 0.000 1.071 207 A CA -0.427 51.623 52.037 0.021 0.000 0.685 207 A CB 1.905 20.851 19.000 -0.090 0.000 1.285 207 A HN -0.033 nan 8.150 nan 0.000 0.405 208 S N 0.155 115.537 115.700 -0.530 0.000 2.605 208 S HA 0.629 5.101 4.470 0.003 0.000 0.308 208 S C -1.177 173.353 174.600 -0.116 0.000 1.113 208 S CA -0.320 57.550 58.200 -0.549 0.000 1.049 208 S CB 0.593 63.229 63.200 -0.940 0.000 1.001 208 S HN 1.069 nan 8.310 nan 0.000 0.480 209 H N 2.792 121.795 119.070 -0.112 0.000 2.538 209 H HA 0.765 5.323 4.556 0.002 0.000 0.353 209 H C -1.327 174.122 175.328 0.202 0.000 1.109 209 H CA -0.571 55.534 56.048 0.096 0.000 1.192 209 H CB 1.487 31.339 29.762 0.151 0.000 1.555 209 H HN 0.447 nan 8.280 nan 0.000 0.518 210 V N 3.269 123.196 119.914 0.020 0.000 2.656 210 V HA 0.830 4.952 4.120 0.003 0.000 0.307 210 V C -0.707 175.353 176.094 -0.056 0.000 1.051 210 V CA -0.263 62.111 62.300 0.124 0.000 0.893 210 V CB 1.434 33.375 31.823 0.196 0.000 0.999 210 V HN 1.009 nan 8.190 nan 0.000 0.426 211 A N 5.832 128.713 122.820 0.102 0.000 2.500 211 A HA 0.798 5.120 4.320 0.003 0.000 0.288 211 A C -3.205 174.464 177.584 0.141 0.000 1.045 211 A CA -1.186 50.879 52.037 0.047 0.000 0.830 211 A CB 1.924 20.989 19.000 0.107 0.000 1.337 211 A HN 0.533 nan 8.150 nan 0.000 0.400 212 P HA 0.308 nan 4.420 nan 0.000 0.279 212 P C -1.056 176.334 177.300 0.151 0.000 1.239 212 P CA 0.313 63.528 63.100 0.190 0.000 0.789 212 P CB 0.510 32.357 31.700 0.244 0.000 0.933 213 H N 0.962 120.149 119.070 0.194 0.000 2.800 213 H HA 0.246 4.806 4.556 0.006 0.000 0.322 213 H C 0.256 175.652 175.328 0.112 0.000 0.979 213 H CA -0.477 55.669 56.048 0.163 0.000 1.277 213 H CB 1.495 31.293 29.762 0.059 0.000 1.484 213 H HN 0.381 nan 8.280 nan 0.000 0.512 214 T N 0.434 115.098 114.554 0.182 0.000 2.913 214 T HA 0.478 4.830 4.350 0.003 0.000 0.287 214 T C 0.487 175.168 174.700 -0.031 0.000 1.008 214 T CA -0.553 61.550 62.100 0.005 0.000 1.067 214 T CB 0.931 69.693 68.868 -0.177 0.000 0.996 214 T HN 0.481 nan 8.240 nan 0.000 0.513 215 c N 2.750 121.310 118.600 -0.066 0.000 2.707 215 c HA 0.554 5.127 4.570 0.003 0.000 0.313 215 c C 1.247 175.260 174.090 -0.128 0.000 1.209 215 c CA -0.966 55.302 56.329 -0.102 0.000 1.635 215 c CB 1.333 43.785 42.510 -0.096 0.000 2.206 215 c HN 1.075 nan 8.230 nan 0.000 0.485 216 N N 0.455 119.059 118.700 -0.159 0.000 2.313 216 N HA 0.060 4.802 4.740 0.003 0.000 0.207 216 N C -0.323 175.071 175.510 -0.193 0.000 1.141 216 N CA 0.228 53.181 53.050 -0.162 0.000 0.830 216 N CB -0.002 38.391 38.487 -0.157 0.000 1.008 216 N HN 0.465 nan 8.380 nan 0.000 0.481 217 K N 0.566 120.842 120.400 -0.207 0.000 2.371 217 K HA 0.353 4.675 4.320 0.003 0.000 0.251 217 K C -0.433 176.109 176.600 -0.097 0.000 0.934 217 K CA -0.480 55.682 56.287 -0.209 0.000 0.798 217 K CB 2.432 34.693 32.500 -0.398 0.000 1.204 217 K HN 0.093 nan 8.250 nan 0.000 0.427 218 K N 0.731 121.102 120.400 -0.049 0.000 2.205 218 K HA 0.464 4.786 4.320 0.003 0.000 0.279 218 K C 0.599 177.206 176.600 0.012 0.000 1.027 218 K CA -0.003 56.272 56.287 -0.020 0.000 0.932 218 K CB 0.917 33.410 32.500 -0.011 0.000 1.032 218 K HN 0.822 nan 8.250 nan 0.000 0.466 219 G N 2.083 110.881 108.800 -0.002 0.000 2.601 219 G HA2 -0.310 3.652 3.960 0.003 0.000 0.261 219 G HA3 -0.310 3.652 3.960 0.003 0.000 0.261 219 G C -0.576 174.340 174.900 0.027 0.000 1.289 219 G CA -0.559 44.547 45.100 0.011 0.000 0.920 219 G HN 0.605 nan 8.290 nan 0.000 0.571 220 L N 0.305 121.550 121.223 0.037 0.000 2.361 220 L HA 0.626 4.968 4.340 0.003 0.000 0.278 220 L C -0.256 176.669 176.870 0.092 0.000 1.113 220 L CA -0.814 54.046 54.840 0.034 0.000 0.849 220 L CB 0.358 42.423 42.059 0.010 0.000 1.155 220 L HN 0.672 nan 8.230 nan 0.000 0.452 221 Y N 5.137 125.410 120.300 -0.044 0.000 2.350 221 Y HA 0.469 5.021 4.550 0.003 0.000 0.338 221 Y C -1.055 174.821 175.900 -0.040 0.000 0.961 221 Y CA -0.901 57.177 58.100 -0.037 0.000 1.100 221 Y CB 1.403 39.838 38.460 -0.042 0.000 1.179 221 Y HN 0.470 nan 8.280 nan 0.000 0.454 222 L N 7.222 128.157 121.223 -0.480 0.000 2.295 222 L HA 0.301 4.643 4.340 0.003 0.000 0.288 222 L C -0.061 176.536 176.870 -0.456 0.000 1.079 222 L CA -0.216 54.417 54.840 -0.345 0.000 0.830 222 L CB -0.033 41.868 42.059 -0.264 0.000 1.200 222 L HN 0.805 nan 8.230 nan 0.000 0.438 223 c N 1.771 120.288 118.600 -0.138 0.000 2.398 223 c HA 0.831 5.403 4.570 0.003 0.000 0.364 223 c C 0.066 174.142 174.090 -0.024 0.000 1.219 223 c CA -0.841 55.500 56.329 0.021 0.000 2.312 223 c CB 0.549 43.144 42.510 0.141 0.000 2.428 223 c HN 0.931 nan 8.230 nan 0.000 0.564 224 E N 1.985 122.193 120.200 0.012 0.000 2.288 224 E HA 0.604 4.956 4.350 0.003 0.000 0.268 224 E C 0.537 177.147 176.600 0.017 0.000 0.885 224 E CA -0.186 56.211 56.400 -0.004 0.000 0.767 224 E CB 1.384 31.070 29.700 -0.022 0.000 1.220 224 E HN 1.679 nan 8.360 nan 0.000 0.427 225 G N 2.808 111.612 108.800 0.008 0.000 2.651 225 G HA2 -0.445 3.517 3.960 0.003 0.000 0.315 225 G HA3 -0.445 3.517 3.960 0.003 0.000 0.315 225 G C 0.758 175.673 174.900 0.024 0.000 1.258 225 G CA 0.658 45.767 45.100 0.014 0.000 1.002 225 G HN 0.732 nan 8.290 nan 0.000 0.551 226 E N 0.977 121.193 120.200 0.027 0.000 2.333 226 E HA -0.077 4.275 4.350 0.003 0.000 0.198 226 E C 2.419 179.037 176.600 0.031 0.000 1.007 226 E CA 1.021 57.440 56.400 0.032 0.000 0.845 226 E CB -0.127 29.591 29.700 0.029 0.000 0.766 226 E HN 0.694 nan 8.360 nan 0.000 0.507 227 E N -0.428 119.795 120.200 0.039 0.000 2.204 227 E HA -0.182 4.171 4.350 0.003 0.000 0.195 227 E C 1.823 178.444 176.600 0.035 0.000 0.990 227 E CA 0.918 57.346 56.400 0.047 0.000 0.821 227 E CB -0.015 29.758 29.700 0.120 0.000 0.750 227 E HN 0.327 nan 8.360 nan 0.000 0.477 228 c N 0.602 119.222 118.600 0.033 0.000 2.562 228 c HA 0.304 4.876 4.570 0.003 0.000 0.266 228 c C 1.380 175.476 174.090 0.010 0.000 1.382 228 c CA -0.465 55.873 56.329 0.014 0.000 1.742 228 c CB -1.073 41.444 42.510 0.011 0.000 1.812 228 c HN 0.317 nan 8.230 nan 0.000 0.559 229 A N -0.205 122.633 122.820 0.030 0.000 2.274 229 A HA 0.574 4.896 4.320 0.003 0.000 0.297 229 A C 0.804 178.438 177.584 0.083 0.000 1.191 229 A CA -0.461 51.618 52.037 0.069 0.000 0.889 229 A CB -0.127 18.923 19.000 0.082 0.000 1.294 229 A HN 0.286 nan 8.150 nan 0.000 0.506 230 F N -0.324 119.627 119.950 0.001 0.000 2.161 230 F HA -0.127 4.404 4.527 0.006 0.000 0.300 230 F C 1.656 177.455 175.800 -0.001 0.000 1.089 230 F CA 2.184 60.185 58.000 0.001 0.000 1.282 230 F CB 0.323 39.328 39.000 0.008 0.000 1.010 230 F HN 0.534 nan 8.300 nan 0.000 0.485 231 E N 0.517 120.784 120.200 0.112 0.000 2.368 231 E HA 0.170 4.522 4.350 0.003 0.000 0.188 231 E C 1.062 177.641 176.600 -0.035 0.000 1.061 231 E CA 0.410 56.823 56.400 0.022 0.000 0.933 231 E CB -0.210 29.551 29.700 0.102 0.000 1.091 231 E HN 0.483 nan 8.360 nan 0.000 0.458 232 G N 0.606 109.368 108.800 -0.062 0.000 2.882 232 G HA2 0.158 4.120 3.960 0.003 0.000 0.164 232 G HA3 0.158 4.120 3.960 0.003 0.000 0.164 232 G C 1.116 175.955 174.900 -0.101 0.000 1.429 232 G CA 0.233 45.299 45.100 -0.057 0.000 1.059 232 G HN 0.112 nan 8.290 nan 0.000 0.581 233 V N -3.039 116.813 119.914 -0.103 0.000 3.235 233 V HA 0.273 4.395 4.120 0.003 0.000 0.259 233 V C 0.592 176.598 176.094 -0.147 0.000 1.133 233 V CA -0.184 62.024 62.300 -0.155 0.000 1.128 233 V CB -1.086 30.595 31.823 -0.236 0.000 0.757 233 V HN 0.384 nan 8.190 nan 0.000 0.469 234 c N 0.929 119.453 118.600 -0.127 0.000 2.707 234 c HA 0.608 5.180 4.570 0.003 0.000 0.313 234 c C -0.369 173.640 174.090 -0.135 0.000 1.209 234 c CA -0.580 55.682 56.329 -0.113 0.000 1.635 234 c CB 1.420 43.873 42.510 -0.095 0.000 2.206 234 c HN 0.587 nan 8.230 nan 0.000 0.485 235 D N 1.263 121.617 120.400 -0.076 0.000 2.422 235 D HA 0.180 4.822 4.640 0.003 0.000 0.227 235 D C 0.952 177.291 176.300 0.065 0.000 1.190 235 D CA 0.211 54.172 54.000 -0.065 0.000 0.905 235 D CB 0.504 41.314 40.800 0.016 0.000 1.034 235 D HN 0.435 nan 8.370 nan 0.000 0.507 236 K N 2.345 122.724 120.400 -0.035 0.000 2.057 236 K HA -0.101 4.221 4.320 0.003 0.000 0.206 236 K C 1.241 177.945 176.600 0.172 0.000 1.050 236 K CA 0.843 57.167 56.287 0.063 0.000 0.935 236 K CB 0.107 32.638 32.500 0.052 0.000 0.715 236 K HN 0.314 nan 8.250 nan 0.000 0.439 237 N N -0.113 118.645 118.700 0.097 0.000 2.171 237 N HA -0.026 4.716 4.740 0.003 0.000 0.184 237 N C 0.730 176.153 175.510 -0.146 0.000 1.021 237 N CA 1.195 54.273 53.050 0.047 0.000 0.854 237 N CB -0.134 38.419 38.487 0.110 0.000 0.994 237 N HN 0.316 nan 8.380 nan 0.000 0.426 238 G N -0.297 108.269 108.800 -0.390 0.000 2.781 238 G HA2 -0.250 3.712 3.960 0.003 0.000 0.683 238 G HA3 -0.250 3.712 3.960 0.003 0.000 0.683 238 G C -0.410 174.276 174.900 -0.357 0.000 1.390 238 G CA -0.348 44.274 45.100 -0.796 0.000 0.850 238 G HN 0.468 nan 8.290 nan 0.000 0.557 239 c N 2.538 120.864 118.600 -0.457 0.000 2.192 239 c HA 0.712 5.284 4.570 0.003 0.000 0.337 239 c C 1.354 175.362 174.090 -0.136 0.000 1.103 239 c CA 0.492 56.587 56.329 -0.390 0.000 1.581 239 c CB -1.477 40.522 42.510 -0.852 0.000 2.070 239 c HN 1.643 nan 8.230 nan 0.000 0.485 240 G N 5.547 114.354 108.800 0.012 0.000 2.415 240 G HA2 0.382 4.344 3.960 0.003 0.000 0.269 240 G HA3 0.382 4.344 3.960 0.003 0.000 0.269 240 G C -0.848 174.191 174.900 0.232 0.000 1.209 240 G CA -0.330 44.785 45.100 0.023 0.000 0.835 240 G HN 0.902 nan 8.290 nan 0.000 0.534 241 W N 4.331 125.519 121.300 -0.186 0.000 2.463 241 W HA 0.487 5.149 4.660 0.003 0.000 0.316 241 W C -1.326 175.179 176.519 -0.023 0.000 1.004 241 W CA -0.882 56.430 57.345 -0.054 0.000 1.309 241 W CB 1.696 31.070 29.460 -0.145 0.000 1.288 241 W HN 0.493 nan 8.180 nan 0.000 0.423 242 N N 4.810 123.380 118.700 -0.216 0.000 2.478 242 N HA 0.030 4.772 4.740 0.003 0.000 0.291 242 N C 0.845 176.096 175.510 -0.433 0.000 1.090 242 N CA -0.201 52.741 53.050 -0.179 0.000 0.911 242 N CB 0.988 39.520 38.487 0.074 0.000 1.546 242 N HN 0.600 nan 8.380 nan 0.000 0.500 243 N N 2.898 121.145 118.700 -0.755 0.000 2.091 243 N HA -0.259 4.483 4.740 0.003 0.000 0.193 243 N C 0.854 175.952 175.510 -0.687 0.000 1.021 243 N CA 1.601 53.854 53.050 -1.329 0.000 0.862 243 N CB -0.476 37.041 38.487 -1.617 0.000 1.018 243 N HN 0.555 nan 8.380 nan 0.000 0.429 244 Y N 1.238 121.327 120.300 -0.352 0.000 2.181 244 Y HA 0.012 4.564 4.550 0.003 0.000 0.288 244 Y C 2.763 178.571 175.900 -0.154 0.000 1.146 244 Y CA 1.154 59.134 58.100 -0.200 0.000 1.164 244 Y CB -0.197 38.188 38.460 -0.126 0.000 0.982 244 Y HN 0.038 nan 8.280 nan 0.000 0.515 245 R N -0.246 120.269 120.500 0.025 0.000 2.237 245 R HA -0.059 4.283 4.340 0.003 0.000 0.219 245 R C 1.300 177.601 176.300 0.001 0.000 1.080 245 R CA 1.353 57.472 56.100 0.032 0.000 0.995 245 R CB -0.231 30.114 30.300 0.075 0.000 0.875 245 R HN 0.335 nan 8.270 nan 0.000 0.462 246 V N -2.069 117.788 119.914 -0.095 0.000 3.121 246 V HA 0.259 4.381 4.120 0.003 0.000 0.344 246 V C -0.014 176.024 176.094 -0.094 0.000 1.390 246 V CA -0.274 61.986 62.300 -0.067 0.000 1.177 246 V CB -0.237 31.539 31.823 -0.079 0.000 1.163 246 V HN 0.321 nan 8.190 nan 0.000 0.484 247 N N -0.213 118.427 118.700 -0.099 0.000 2.780 247 N HA -0.160 4.582 4.740 0.003 0.000 0.248 247 N C -0.709 174.722 175.510 -0.131 0.000 1.102 247 N CA 1.008 54.014 53.050 -0.072 0.000 0.697 247 N CB -1.446 37.034 38.487 -0.013 0.000 1.028 247 N HN 0.554 nan 8.380 nan 0.000 0.554 248 V N 1.126 120.873 119.914 -0.279 0.000 2.376 248 V HA 0.436 4.558 4.120 0.003 0.000 0.287 248 V C 1.318 177.138 176.094 -0.455 0.000 1.015 248 V CA 0.125 62.230 62.300 -0.325 0.000 0.834 248 V CB 1.379 32.924 31.823 -0.464 0.000 1.001 248 V HN 0.468 nan 8.190 nan 0.000 0.428 249 T N -1.460 112.911 114.554 -0.305 0.000 3.023 249 T HA 0.042 4.394 4.350 0.003 0.000 0.253 249 T C 0.718 175.337 174.700 -0.135 0.000 1.038 249 T CA 0.504 62.386 62.100 -0.364 0.000 0.962 249 T CB 0.042 68.856 68.868 -0.089 0.000 1.018 249 T HN 0.637 nan 8.240 nan 0.000 0.521 250 D N -0.337 120.024 120.400 -0.064 0.000 2.424 250 D HA 0.085 4.727 4.640 0.003 0.000 0.220 250 D C 0.915 177.302 176.300 0.145 0.000 1.150 250 D CA -0.588 53.405 54.000 -0.012 0.000 0.831 250 D CB -0.487 40.255 40.800 -0.098 0.000 0.981 250 D HN 0.400 nan 8.370 nan 0.000 0.500 251 Y N 0.447 120.764 120.300 0.028 0.000 2.389 251 Y HA 0.199 4.751 4.550 0.003 0.000 0.292 251 Y C -0.508 175.452 175.900 0.101 0.000 1.117 251 Y CA 0.245 58.364 58.100 0.032 0.000 1.195 251 Y CB 0.406 38.805 38.460 -0.102 0.000 1.076 251 Y HN -0.014 nan 8.280 nan 0.000 0.548 252 Y N 0.179 120.459 120.300 -0.034 0.000 2.358 252 Y HA 0.565 5.117 4.550 0.004 0.000 0.324 252 Y C -0.409 175.107 175.900 -0.639 0.000 1.123 252 Y CA -0.330 57.586 58.100 -0.307 0.000 1.067 252 Y CB 1.226 39.579 38.460 -0.179 0.000 1.230 252 Y HN 0.143 nan 8.280 nan 0.000 0.429 253 G N 4.144 112.180 108.800 -1.274 0.000 2.322 253 G HA2 0.246 4.208 3.960 0.003 0.000 0.295 253 G HA3 0.246 4.208 3.960 0.003 0.000 0.295 253 G C -1.889 172.390 174.900 -1.036 0.000 1.369 253 G CA -1.417 42.683 45.100 -1.667 0.000 0.821 253 G HN 0.558 nan 8.290 nan 0.000 0.536 254 R N 0.379 120.521 120.500 -0.597 0.000 2.272 254 R HA 0.537 4.879 4.340 0.003 0.000 0.334 254 R C 0.536 176.920 176.300 0.140 0.000 1.117 254 R CA 0.915 56.927 56.100 -0.146 0.000 0.966 254 R CB 0.321 30.578 30.300 -0.073 0.000 1.049 254 R HN 1.570 nan 8.270 nan 0.000 0.477 255 G N 1.300 110.200 108.800 0.167 0.000 2.339 255 G HA2 -0.124 3.838 3.960 0.003 0.000 0.381 255 G HA3 -0.124 3.838 3.960 0.003 0.000 0.381 255 G C -0.016 174.974 174.900 0.149 0.000 1.400 255 G CA -0.898 44.308 45.100 0.177 0.000 1.002 255 G HN 0.528 nan 8.290 nan 0.000 0.633 256 E N 0.009 120.236 120.200 0.044 0.000 2.347 256 E HA -0.095 4.257 4.350 0.003 0.000 0.196 256 E C 2.087 178.653 176.600 -0.056 0.000 1.008 256 E CA 1.050 57.448 56.400 -0.003 0.000 0.852 256 E CB 0.144 29.835 29.700 -0.014 0.000 0.783 256 E HN 0.621 nan 8.360 nan 0.000 0.505 257 E N 0.634 120.753 120.200 -0.135 0.000 2.482 257 E HA -0.096 4.256 4.350 0.003 0.000 0.196 257 E C -0.097 176.230 176.600 -0.456 0.000 1.047 257 E CA 0.360 56.577 56.400 -0.305 0.000 0.869 257 E CB -0.110 29.342 29.700 -0.413 0.000 0.836 257 E HN 0.105 nan 8.360 nan 0.000 0.520 258 F N 1.484 121.367 119.950 -0.112 0.000 2.422 258 F HA 0.340 4.870 4.527 0.004 0.000 0.333 258 F C 1.634 177.305 175.800 -0.214 0.000 1.095 258 F CA -0.969 56.934 58.000 -0.162 0.000 1.038 258 F CB 1.572 40.449 39.000 -0.204 0.000 1.156 258 F HN -0.331 nan 8.300 nan 0.000 0.483 259 K N 0.847 121.192 120.400 -0.092 0.000 2.063 259 K HA -0.023 4.300 4.320 0.003 0.000 0.208 259 K C 0.010 176.422 176.600 -0.313 0.000 1.048 259 K CA 1.104 57.259 56.287 -0.219 0.000 0.928 259 K CB -0.066 32.237 32.500 -0.328 0.000 0.713 259 K HN 0.255 nan 8.250 nan 0.000 0.442 260 V N 2.829 122.460 119.914 -0.471 0.000 2.328 260 V HA 0.098 4.220 4.120 0.003 0.000 0.278 260 V C -0.562 175.193 176.094 -0.565 0.000 1.021 260 V CA -1.041 60.899 62.300 -0.601 0.000 0.838 260 V CB 1.061 32.333 31.823 -0.919 0.000 0.999 260 V HN 0.183 nan 8.190 nan 0.000 0.447 261 N N 3.478 121.956 118.700 -0.370 0.000 2.462 261 N HA 0.113 4.855 4.740 0.003 0.000 0.242 261 N C 1.208 176.583 175.510 -0.224 0.000 1.010 261 N CA 0.023 52.939 53.050 -0.223 0.000 0.939 261 N CB 1.601 40.048 38.487 -0.068 0.000 1.127 261 N HN 0.725 nan 8.380 nan 0.000 0.509 262 T N 0.958 115.315 114.554 -0.328 0.000 3.160 262 T HA 0.015 4.367 4.350 0.003 0.000 0.257 262 T C 1.647 176.362 174.700 0.024 0.000 1.147 262 T CA 0.355 62.386 62.100 -0.114 0.000 1.064 262 T CB -0.317 68.389 68.868 -0.270 0.000 0.949 262 T HN 0.462 nan 8.240 nan 0.000 0.526 263 L N -0.476 120.743 121.223 -0.006 0.000 2.465 263 L HA 0.197 4.539 4.340 0.003 0.000 0.224 263 L C 1.001 177.905 176.870 0.057 0.000 1.145 263 L CA 0.770 55.627 54.840 0.028 0.000 0.834 263 L CB -0.313 41.757 42.059 0.019 0.000 0.944 263 L HN 0.238 nan 8.230 nan 0.000 0.451 264 K N -0.693 119.762 120.400 0.091 0.000 2.395 264 K HA 0.456 4.778 4.320 0.003 0.000 0.247 264 K C -2.522 174.190 176.600 0.188 0.000 0.973 264 K CA -2.114 54.237 56.287 0.107 0.000 0.828 264 K CB 1.602 34.154 32.500 0.086 0.000 1.272 264 K HN -0.346 nan 8.250 nan 0.000 0.439 265 P HA 0.081 nan 4.420 nan 0.000 0.270 265 P C -1.085 176.317 177.300 0.170 0.000 1.223 265 P CA -0.017 63.108 63.100 0.041 0.000 0.785 265 P CB 0.250 31.943 31.700 -0.012 0.000 0.923 266 F N -2.871 117.097 119.950 0.031 0.000 2.711 266 F HA 0.666 5.195 4.527 0.003 0.000 0.313 266 F C -0.985 174.810 175.800 -0.008 0.000 1.141 266 F CA -0.970 57.049 58.000 0.032 0.000 0.941 266 F CB 0.505 39.542 39.000 0.062 0.000 1.349 266 F HN -0.003 nan 8.300 nan 0.000 0.464 267 T N 1.493 116.167 114.554 0.200 0.000 2.859 267 T HA 0.673 5.025 4.350 0.003 0.000 0.281 267 T C -1.059 173.643 174.700 0.003 0.000 1.005 267 T CA -0.610 61.475 62.100 -0.025 0.000 1.025 267 T CB 1.773 70.632 68.868 -0.015 0.000 0.977 267 T HN 0.570 nan 8.240 nan 0.000 0.458 268 V N 3.521 123.192 119.914 -0.404 0.000 2.409 268 V HA 0.444 4.566 4.120 0.003 0.000 0.290 268 V C -0.394 175.338 176.094 -0.603 0.000 1.017 268 V CA -0.764 61.200 62.300 -0.561 0.000 0.841 268 V CB 1.557 32.832 31.823 -0.912 0.000 1.003 268 V HN 0.702 nan 8.190 nan 0.000 0.426 269 V N 3.799 123.276 119.914 -0.729 0.000 2.459 269 V HA 0.641 4.763 4.120 0.003 0.000 0.295 269 V C 0.120 175.809 176.094 -0.676 0.000 1.029 269 V CA -0.245 61.603 62.300 -0.753 0.000 0.874 269 V CB 2.129 33.105 31.823 -1.413 0.000 0.985 269 V HN 0.909 nan 8.190 nan 0.000 0.438 270 T N 4.971 119.338 114.554 -0.312 0.000 2.890 270 T HA 0.448 4.800 4.350 0.003 0.000 0.295 270 T C -0.650 173.908 174.700 -0.237 0.000 0.993 270 T CA -0.561 61.363 62.100 -0.294 0.000 0.979 270 T CB 1.184 69.980 68.868 -0.120 0.000 0.967 270 T HN 0.680 nan 8.240 nan 0.000 0.441 271 Q N 1.988 121.604 119.800 -0.306 0.000 2.282 271 Q HA 0.522 4.864 4.340 0.003 0.000 0.260 271 Q C -1.125 174.684 176.000 -0.318 0.000 0.964 271 Q CA -0.676 55.066 55.803 -0.103 0.000 0.880 271 Q CB 1.771 30.570 28.738 0.102 0.000 1.286 271 Q HN 0.575 nan 8.270 nan 0.000 0.445 272 F N 2.692 122.698 119.950 0.093 0.000 2.307 272 F HA 0.321 4.852 4.527 0.007 0.000 0.369 272 F C -0.378 175.440 175.800 0.030 0.000 1.076 272 F CA -0.548 57.487 58.000 0.058 0.000 1.149 272 F CB 0.560 39.612 39.000 0.087 0.000 1.410 272 F HN 0.233 nan 8.300 nan 0.000 0.481 273 L N 3.664 124.943 121.223 0.093 0.000 2.281 273 L HA 0.655 4.997 4.340 0.003 0.000 0.285 273 L C 0.394 177.284 176.870 0.034 0.000 1.074 273 L CA -0.625 54.239 54.840 0.039 0.000 0.817 273 L CB 0.937 42.990 42.059 -0.010 0.000 1.168 273 L HN 0.587 nan 8.230 nan 0.000 0.434 274 A N 3.213 126.041 122.820 0.014 0.000 2.306 274 A HA 0.588 4.910 4.320 0.003 0.000 0.330 274 A C -0.200 177.382 177.584 -0.004 0.000 1.146 274 A CA -0.774 51.269 52.037 0.009 0.000 0.827 274 A CB 0.886 19.884 19.000 -0.004 0.000 1.178 274 A HN 0.803 nan 8.150 nan 0.000 0.490 275 N N 0.629 119.329 118.700 0.000 0.000 2.366 275 N HA 0.161 4.903 4.740 0.003 0.000 0.277 275 N C 0.621 176.128 175.510 -0.006 0.000 1.275 275 N CA -0.443 52.605 53.050 -0.003 0.000 0.964 275 N CB 0.300 38.788 38.487 0.001 0.000 1.167 275 N HN 0.552 nan 8.380 nan 0.000 0.568 276 R N -0.711 119.786 120.500 -0.005 0.000 2.189 276 R HA -0.011 4.331 4.340 0.003 0.000 0.223 276 R C 1.069 177.367 176.300 -0.004 0.000 1.092 276 R CA 0.813 56.910 56.100 -0.006 0.000 0.989 276 R CB -0.178 30.120 30.300 -0.004 0.000 0.876 276 R HN 0.660 nan 8.270 nan 0.000 0.457 277 R N -0.261 120.239 120.500 -0.001 0.000 2.356 277 R HA 0.129 4.471 4.340 0.003 0.000 0.234 277 R C 0.747 177.048 176.300 0.002 0.000 0.929 277 R CA 0.787 56.887 56.100 0.001 0.000 1.084 277 R CB 0.222 30.523 30.300 0.001 0.000 1.105 277 R HN 0.203 nan 8.270 nan 0.000 0.515 278 G N 1.154 109.955 108.800 0.001 0.000 2.175 278 G HA2 -0.223 3.739 3.960 0.003 0.000 0.244 278 G HA3 -0.223 3.739 3.960 0.003 0.000 0.244 278 G C -0.201 174.706 174.900 0.012 0.000 0.982 278 G CA -0.174 44.928 45.100 0.004 0.000 0.641 278 G HN 0.226 nan 8.290 nan 0.000 0.527 279 K N 0.020 120.427 120.400 0.012 0.000 2.118 279 K HA 0.598 4.920 4.320 0.003 0.000 0.267 279 K C 0.249 176.866 176.600 0.028 0.000 0.991 279 K CA -1.114 55.184 56.287 0.018 0.000 0.916 279 K CB 1.978 34.484 32.500 0.011 0.000 1.041 279 K HN 0.240 nan 8.250 nan 0.000 0.455 280 L N 1.951 123.201 121.223 0.044 0.000 2.455 280 L HA -0.015 4.327 4.340 0.003 0.000 0.272 280 L C 1.232 178.134 176.870 0.053 0.000 1.174 280 L CA 1.023 55.904 54.840 0.068 0.000 0.869 280 L CB 0.304 42.426 42.059 0.106 0.000 1.130 280 L HN 0.823 nan 8.230 nan 0.000 0.474 281 E N 2.993 123.218 120.200 0.042 0.000 2.367 281 E HA 0.196 4.548 4.350 0.003 0.000 0.204 281 E C -0.393 176.210 176.600 0.004 0.000 0.840 281 E CA 0.074 56.487 56.400 0.022 0.000 1.051 281 E CB 0.576 30.279 29.700 0.005 0.000 1.051 281 E HN 0.642 nan 8.360 nan 0.000 0.509 282 K N 0.583 120.972 120.400 -0.018 0.000 2.502 282 K HA 0.481 4.803 4.320 0.003 0.000 0.257 282 K C -1.236 175.293 176.600 -0.119 0.000 0.938 282 K CA -0.598 55.633 56.287 -0.092 0.000 0.819 282 K CB 2.549 34.968 32.500 -0.135 0.000 1.333 282 K HN -0.034 nan 8.250 nan 0.000 0.434 283 I N 1.733 122.163 120.570 -0.234 0.000 2.406 283 I HA 0.252 4.424 4.170 0.003 0.000 0.290 283 I C -0.517 175.351 176.117 -0.415 0.000 0.999 283 I CA -0.626 60.465 61.300 -0.350 0.000 1.124 283 I CB 1.496 39.284 38.000 -0.353 0.000 1.289 283 I HN 0.518 nan 8.210 nan 0.000 0.441 284 H N 6.383 125.173 119.070 -0.467 0.000 2.589 284 H HA 0.542 5.099 4.556 0.003 0.000 0.335 284 H C -1.098 174.039 175.328 -0.318 0.000 1.019 284 H CA -1.031 54.787 56.048 -0.383 0.000 1.213 284 H CB 1.444 31.082 29.762 -0.206 0.000 1.472 284 H HN 0.517 nan 8.280 nan 0.000 0.508 285 R N 5.577 125.828 120.500 -0.415 0.000 2.437 285 R HA 0.312 4.654 4.340 0.003 0.000 0.310 285 R C -1.802 174.271 176.300 -0.379 0.000 0.955 285 R CA -0.466 55.371 56.100 -0.438 0.000 0.851 285 R CB 0.067 30.251 30.300 -0.193 0.000 1.161 285 R HN 0.438 nan 8.270 nan 0.000 0.446 286 F N 1.180 120.755 119.950 -0.626 0.000 2.726 286 F HA 0.701 5.231 4.527 0.004 0.000 0.324 286 F C -1.551 173.931 175.800 -0.529 0.000 1.140 286 F CA -1.328 56.435 58.000 -0.395 0.000 0.964 286 F CB 1.067 39.869 39.000 -0.330 0.000 1.399 286 F HN 0.327 nan 8.300 nan 0.000 0.491 287 Y N -0.332 120.060 120.300 0.152 0.000 2.634 287 Y HA 0.776 5.328 4.550 0.004 0.000 0.340 287 Y C -0.909 175.055 175.900 0.106 0.000 1.058 287 Y CA -1.457 56.682 58.100 0.064 0.000 1.081 287 Y CB 2.280 40.808 38.460 0.114 0.000 1.295 287 Y HN 0.537 nan 8.280 nan 0.000 0.487 288 V N 1.401 121.456 119.914 0.235 0.000 2.686 288 V HA 0.550 4.672 4.120 0.003 0.000 0.306 288 V C -1.072 175.135 176.094 0.188 0.000 1.065 288 V CA -0.828 61.582 62.300 0.183 0.000 0.894 288 V CB 1.774 33.683 31.823 0.142 0.000 1.004 288 V HN 0.759 nan 8.190 nan 0.000 0.424 289 Q N 2.011 121.896 119.800 0.141 0.000 2.309 289 Q HA 0.392 4.734 4.340 0.003 0.000 0.273 289 Q C -1.119 174.931 176.000 0.083 0.000 1.040 289 Q CA -0.519 55.359 55.803 0.126 0.000 0.834 289 Q CB 1.928 30.728 28.738 0.103 0.000 1.345 289 Q HN 0.818 nan 8.270 nan 0.000 0.414 290 D N 2.607 123.052 120.400 0.076 0.000 2.837 290 D HA -0.210 4.432 4.640 0.003 0.000 0.230 290 D C 0.611 176.944 176.300 0.054 0.000 1.152 290 D CA 1.892 55.925 54.000 0.054 0.000 0.736 290 D CB -1.301 39.524 40.800 0.041 0.000 1.084 290 D HN 1.100 nan 8.370 nan 0.000 0.429 291 G N -0.687 108.152 108.800 0.065 0.000 2.162 291 G HA2 -0.371 3.591 3.960 0.003 0.000 0.260 291 G HA3 -0.371 3.591 3.960 0.003 0.000 0.260 291 G C 0.206 175.152 174.900 0.077 0.000 0.976 291 G CA 0.808 45.947 45.100 0.065 0.000 0.655 291 G HN 0.488 nan 8.290 nan 0.000 0.533 292 K N 0.244 120.693 120.400 0.081 0.000 2.244 292 K HA 0.588 4.910 4.320 0.003 0.000 0.260 292 K C 0.277 176.943 176.600 0.111 0.000 0.951 292 K CA -0.949 55.388 56.287 0.084 0.000 0.826 292 K CB 2.806 35.344 32.500 0.063 0.000 1.108 292 K HN 0.016 nan 8.250 nan 0.000 0.433 293 V N 4.715 124.703 119.914 0.123 0.000 2.529 293 V HA 0.048 4.170 4.120 0.003 0.000 0.292 293 V C 0.217 176.388 176.094 0.129 0.000 1.028 293 V CA 0.182 62.567 62.300 0.142 0.000 1.074 293 V CB 0.048 31.933 31.823 0.103 0.000 0.958 293 V HN 0.597 nan 8.190 nan 0.000 0.481 294 I N 5.230 125.913 120.570 0.189 0.000 2.371 294 I HA 0.301 4.473 4.170 0.003 0.000 0.282 294 I C 0.460 176.753 176.117 0.293 0.000 1.031 294 I CA -0.471 60.947 61.300 0.197 0.000 1.180 294 I CB 0.862 38.949 38.000 0.145 0.000 1.336 294 I HN 0.555 nan 8.210 nan 0.000 0.467 295 E N 3.538 123.863 120.200 0.209 0.000 2.418 295 E HA 0.049 4.401 4.350 0.003 0.000 0.261 295 E C 0.189 176.980 176.600 0.319 0.000 1.070 295 E CA -0.039 56.463 56.400 0.169 0.000 0.931 295 E CB 0.909 30.668 29.700 0.099 0.000 0.954 295 E HN 0.483 nan 8.360 nan 0.000 0.439 296 S N 1.449 117.261 115.700 0.186 0.000 2.558 296 S HA 0.059 4.531 4.470 0.003 0.000 0.288 296 S C -0.002 174.501 174.600 -0.161 0.000 1.318 296 S CA -0.623 57.550 58.200 -0.046 0.000 1.056 296 S CB -0.174 62.887 63.200 -0.232 0.000 0.853 296 S HN 0.323 nan 8.310 nan 0.000 0.505 297 F N 3.544 123.331 119.950 -0.270 0.000 2.539 297 F HA 0.449 4.978 4.527 0.003 0.000 0.340 297 F C -0.313 175.362 175.800 -0.208 0.000 1.185 297 F CA -0.969 56.895 58.000 -0.227 0.000 1.333 297 F CB -0.126 38.557 39.000 -0.528 0.000 1.152 297 F HN 0.418 nan 8.300 nan 0.000 0.602 298 Y N -0.105 120.209 120.300 0.023 0.000 2.419 298 Y HA 0.362 4.915 4.550 0.004 0.000 0.328 298 Y C 0.856 176.751 175.900 -0.008 0.000 1.162 298 Y CA -0.860 57.147 58.100 -0.154 0.000 1.174 298 Y CB 1.247 39.422 38.460 -0.473 0.000 1.228 298 Y HN 0.892 nan 8.280 nan 0.000 0.473 299 T N -1.206 113.384 114.554 0.061 0.000 2.906 299 T HA 0.027 4.379 4.350 0.003 0.000 0.320 299 T C 0.205 175.007 174.700 0.171 0.000 1.088 299 T CA -0.225 61.934 62.100 0.099 0.000 1.120 299 T CB 0.294 69.260 68.868 0.163 0.000 1.000 299 T HN 0.706 nan 8.240 nan 0.000 0.550 300 N N 0.068 118.852 118.700 0.139 0.000 2.547 300 N HA 0.188 4.930 4.740 0.003 0.000 0.285 300 N C -1.102 174.472 175.510 0.107 0.000 1.600 300 N CA -0.486 52.655 53.050 0.152 0.000 0.872 300 N CB 0.368 38.911 38.487 0.094 0.000 1.412 300 N HN 0.767 nan 8.380 nan 0.000 0.489 301 K N 0.603 121.076 120.400 0.123 0.000 2.471 301 K HA 0.291 4.613 4.320 0.003 0.000 0.252 301 K C -0.825 175.832 176.600 0.095 0.000 0.938 301 K CA -0.531 55.810 56.287 0.088 0.000 0.796 301 K CB 1.221 33.767 32.500 0.076 0.000 1.161 301 K HN 0.132 nan 8.250 nan 0.000 0.425 302 E N 1.503 121.744 120.200 0.069 0.000 2.529 302 E HA 0.007 4.359 4.350 0.003 0.000 0.259 302 E C 0.719 177.354 176.600 0.059 0.000 0.966 302 E CA 1.407 57.843 56.400 0.061 0.000 0.937 302 E CB 0.375 30.099 29.700 0.041 0.000 0.923 302 E HN 0.933 nan 8.360 nan 0.000 0.468 303 G N 1.848 110.686 108.800 0.063 0.000 2.199 303 G HA2 -0.270 3.692 3.960 0.003 0.000 0.254 303 G HA3 -0.270 3.692 3.960 0.003 0.000 0.254 303 G C 0.138 175.077 174.900 0.065 0.000 0.982 303 G CA 0.067 45.200 45.100 0.054 0.000 0.632 303 G HN 0.423 nan 8.290 nan 0.000 0.529 304 V N 2.170 122.144 119.914 0.100 0.000 2.398 304 V HA 0.519 4.641 4.120 0.003 0.000 0.286 304 V C -1.649 174.566 176.094 0.202 0.000 1.026 304 V CA -1.730 60.654 62.300 0.140 0.000 0.868 304 V CB 1.609 33.540 31.823 0.180 0.000 0.982 304 V HN 0.122 nan 8.190 nan 0.000 0.443 305 P HA -0.017 nan 4.420 nan 0.000 0.265 305 P C -0.855 176.630 177.300 0.308 0.000 1.187 305 P CA 0.039 63.286 63.100 0.244 0.000 0.766 305 P CB 0.130 31.968 31.700 0.231 0.000 0.820 306 Y N 2.954 123.362 120.300 0.179 0.000 2.480 306 Y HA 0.389 4.941 4.550 0.004 0.000 0.341 306 Y C 0.398 176.444 175.900 0.244 0.000 1.031 306 Y CA 0.930 59.151 58.100 0.203 0.000 1.295 306 Y CB 0.230 38.771 38.460 0.135 0.000 1.162 306 Y HN 0.312 nan 8.280 nan 0.000 0.523 307 T N 4.602 119.086 114.554 -0.117 0.000 2.885 307 T HA 0.209 4.561 4.350 0.003 0.000 0.322 307 T C -0.379 174.178 174.700 -0.238 0.000 1.387 307 T CA -0.760 61.293 62.100 -0.078 0.000 1.041 307 T CB 0.642 69.505 68.868 -0.008 0.000 1.287 307 T HN 0.715 nan 8.240 nan 0.000 0.491 308 N N 2.972 121.363 118.700 -0.515 0.000 2.204 308 N HA 0.288 5.030 4.740 0.003 0.000 0.219 308 N C -0.244 174.917 175.510 -0.582 0.000 1.151 308 N CA -0.246 52.377 53.050 -0.711 0.000 0.867 308 N CB 0.084 37.737 38.487 -1.390 0.000 1.043 308 N HN 0.569 nan 8.380 nan 0.000 0.516 309 M N 0.358 119.541 119.600 -0.694 0.000 2.531 309 M HA 0.442 4.924 4.480 0.003 0.000 0.286 309 M C -0.902 174.763 176.300 -1.057 0.000 1.232 309 M CA -0.734 54.033 55.300 -0.888 0.000 0.877 309 M CB 2.863 35.147 32.600 -0.525 0.000 1.726 309 M HN -0.228 nan 8.290 nan 0.000 0.463 310 I N 2.622 122.507 120.570 -1.142 0.000 2.556 310 I HA 0.157 4.329 4.170 0.003 0.000 0.284 310 I C -0.529 175.412 176.117 -0.294 0.000 1.114 310 I CA 0.361 61.229 61.300 -0.720 0.000 1.418 310 I CB 0.137 37.780 38.000 -0.595 0.000 1.394 310 I HN 0.675 nan 8.210 nan 0.000 0.552 311 D N 2.939 123.303 120.400 -0.061 0.000 2.692 311 D HA 0.164 4.806 4.640 0.003 0.000 0.303 311 D C -0.063 176.327 176.300 0.151 0.000 1.278 311 D CA -0.587 53.436 54.000 0.037 0.000 0.852 311 D CB 0.554 41.353 40.800 -0.003 0.000 1.375 311 D HN 0.206 nan 8.370 nan 0.000 0.453 312 D N -0.253 120.233 120.400 0.144 0.000 2.144 312 D HA -0.144 4.498 4.640 0.003 0.000 0.199 312 D C 1.474 177.856 176.300 0.136 0.000 0.984 312 D CA 1.367 55.467 54.000 0.166 0.000 0.834 312 D CB 0.058 40.926 40.800 0.114 0.000 0.955 312 D HN 0.662 nan 8.370 nan 0.000 0.465 313 E N -0.460 119.813 120.200 0.122 0.000 2.058 313 E HA -0.213 4.139 4.350 0.003 0.000 0.194 313 E C 2.049 178.730 176.600 0.135 0.000 0.997 313 E CA 0.760 57.227 56.400 0.113 0.000 0.801 313 E CB -0.237 29.530 29.700 0.112 0.000 0.746 313 E HN 0.248 nan 8.360 nan 0.000 0.450 314 F N 1.050 121.030 119.950 0.050 0.000 2.102 314 F HA -0.235 4.294 4.527 0.002 0.000 0.298 314 F C 2.295 178.129 175.800 0.057 0.000 1.105 314 F CA 1.677 59.718 58.000 0.067 0.000 1.239 314 F CB -0.556 38.487 39.000 0.072 0.000 0.991 314 F HN 0.166 nan 8.300 nan 0.000 0.474 315 c N 0.229 118.835 118.600 0.011 0.000 2.446 315 c HA -0.140 4.433 4.570 0.003 0.000 0.277 315 c C 2.648 176.683 174.090 -0.092 0.000 1.275 315 c CA 1.275 57.537 56.329 -0.113 0.000 1.727 315 c CB -1.194 41.316 42.510 -0.002 0.000 2.010 315 c HN 0.599 nan 8.230 nan 0.000 0.486 316 E N 1.303 121.501 120.200 -0.002 0.000 2.058 316 E HA -0.160 4.192 4.350 0.003 0.000 0.194 316 E C 2.164 178.735 176.600 -0.049 0.000 0.997 316 E CA 1.715 58.117 56.400 0.003 0.000 0.801 316 E CB -0.276 29.443 29.700 0.032 0.000 0.746 316 E HN 0.547 nan 8.360 nan 0.000 0.450 317 A N -0.371 122.400 122.820 -0.082 0.000 2.015 317 A HA -0.108 4.214 4.320 0.003 0.000 0.219 317 A C 2.192 179.693 177.584 -0.138 0.000 1.163 317 A CA 1.819 53.808 52.037 -0.080 0.000 0.646 317 A CB -0.721 18.253 19.000 -0.044 0.000 0.806 317 A HN 0.421 nan 8.150 nan 0.000 0.448 318 T N -4.437 109.956 114.554 -0.269 0.000 3.188 318 T HA 0.424 4.777 4.350 0.003 0.000 0.250 318 T C 1.166 175.784 174.700 -0.137 0.000 1.077 318 T CA 0.900 62.841 62.100 -0.265 0.000 0.967 318 T CB -0.017 68.542 68.868 -0.515 0.000 1.006 318 T HN 1.620 nan 8.240 nan 0.000 0.552 319 G N 1.145 109.895 108.800 -0.085 0.000 2.137 319 G HA2 -0.252 3.710 3.960 0.003 0.000 0.237 319 G HA3 -0.252 3.710 3.960 0.003 0.000 0.237 319 G C 0.250 175.156 174.900 0.011 0.000 1.002 319 G CA -0.050 45.039 45.100 -0.019 0.000 0.702 319 G HN 0.615 nan 8.290 nan 0.000 0.515 320 S N 0.141 115.835 115.700 -0.011 0.000 4.183 320 S HA 0.277 4.749 4.470 0.003 0.000 0.195 320 S C 1.614 176.268 174.600 0.090 0.000 1.421 320 S CA 0.264 58.480 58.200 0.027 0.000 0.920 320 S CB 0.775 63.950 63.200 -0.041 0.000 1.525 320 S HN 0.620 nan 8.310 nan 0.000 0.447 321 R N 2.179 122.728 120.500 0.081 0.000 2.066 321 R HA -0.038 4.304 4.340 0.003 0.000 0.232 321 R C 1.506 177.824 176.300 0.031 0.000 1.131 321 R CA 1.108 57.248 56.100 0.067 0.000 0.955 321 R CB 0.012 30.362 30.300 0.083 0.000 0.851 321 R HN 0.153 nan 8.270 nan 0.000 0.432 322 K N -0.051 120.339 120.400 -0.018 0.000 2.148 322 K HA -0.181 4.141 4.320 0.003 0.000 0.204 322 K C 1.850 178.423 176.600 -0.046 0.000 1.050 322 K CA 1.132 57.350 56.287 -0.114 0.000 0.942 322 K CB -0.702 31.601 32.500 -0.329 0.000 0.724 322 K HN 0.312 nan 8.250 nan 0.000 0.446 323 Y N 1.662 121.901 120.300 -0.101 0.000 2.114 323 Y HA -0.269 4.282 4.550 0.003 0.000 0.282 323 Y C 2.108 177.977 175.900 -0.052 0.000 1.165 323 Y CA 1.796 59.852 58.100 -0.075 0.000 1.148 323 Y CB -0.086 38.336 38.460 -0.064 0.000 0.972 323 Y HN -0.096 nan 8.280 nan 0.000 0.504 324 M N 0.138 119.736 119.600 -0.003 0.000 2.156 324 M HA -0.151 4.331 4.480 0.003 0.000 0.264 324 M C 2.015 178.244 176.300 -0.119 0.000 1.067 324 M CA 1.600 56.850 55.300 -0.084 0.000 1.131 324 M CB -1.177 31.445 32.600 0.036 0.000 1.368 324 M HN 0.377 nan 8.290 nan 0.000 0.416 325 E N 0.174 120.323 120.200 -0.084 0.000 2.150 325 E HA -0.090 4.262 4.350 0.003 0.000 0.193 325 E C 1.611 178.141 176.600 -0.117 0.000 0.985 325 E CA 0.775 57.124 56.400 -0.085 0.000 0.814 325 E CB -0.041 29.619 29.700 -0.067 0.000 0.752 325 E HN 0.444 nan 8.360 nan 0.000 0.466 326 L N -0.973 120.159 121.223 -0.153 0.000 2.653 326 L HA 0.260 4.602 4.340 0.003 0.000 0.231 326 L C 1.274 178.031 176.870 -0.187 0.000 1.153 326 L CA 0.219 54.964 54.840 -0.159 0.000 0.933 326 L CB 0.738 42.707 42.059 -0.151 0.000 1.175 326 L HN 0.250 nan 8.230 nan 0.000 0.473 327 G N -1.511 107.151 108.800 -0.229 0.000 3.246 327 G HA2 0.154 4.116 3.960 0.003 0.000 0.218 327 G HA3 0.154 4.116 3.960 0.003 0.000 0.218 327 G C 0.456 175.183 174.900 -0.287 0.000 0.978 327 G CA 0.008 44.975 45.100 -0.220 0.000 0.825 327 G HN 0.450 nan 8.290 nan 0.000 0.546 328 A N -0.923 121.591 122.820 -0.510 0.000 6.366 328 A HA -0.018 4.305 4.320 0.003 0.000 0.248 328 A C 1.568 178.893 177.584 -0.432 0.000 2.181 328 A CA 1.948 53.640 52.037 -0.576 0.000 0.702 328 A CB -1.570 17.308 19.000 -0.204 0.000 1.003 328 A HN 1.301 nan 8.150 nan 0.000 0.367 329 T N -0.038 114.465 114.554 -0.086 0.000 2.821 329 T HA -0.144 4.209 4.350 0.003 0.000 0.267 329 T C 1.969 176.685 174.700 0.026 0.000 1.046 329 T CA 2.046 64.203 62.100 0.096 0.000 1.139 329 T CB -0.243 68.727 68.868 0.170 0.000 0.871 329 T HN 0.746 nan 8.240 nan 0.000 0.454 330 Q N 0.648 120.439 119.800 -0.014 0.000 2.061 330 Q HA -0.109 4.233 4.340 0.003 0.000 0.204 330 Q C 2.550 178.530 176.000 -0.033 0.000 0.984 330 Q CA 1.846 57.640 55.803 -0.015 0.000 0.846 330 Q CB -0.589 28.136 28.738 -0.021 0.000 0.902 330 Q HN 0.551 nan 8.270 nan 0.000 0.421 331 G N 0.895 109.647 108.800 -0.079 0.000 2.421 331 G HA2 -0.324 3.638 3.960 0.003 0.000 0.216 331 G HA3 -0.324 3.638 3.960 0.003 0.000 0.216 331 G C 1.341 176.205 174.900 -0.060 0.000 1.171 331 G CA 1.051 46.098 45.100 -0.088 0.000 0.775 331 G HN 0.420 nan 8.290 nan 0.000 0.543 332 M N 1.570 121.140 119.600 -0.050 0.000 2.080 332 M HA 0.059 4.541 4.480 0.003 0.000 0.260 332 M C 2.489 178.804 176.300 0.024 0.000 1.068 332 M CA 2.159 57.475 55.300 0.025 0.000 1.109 332 M CB -0.794 31.888 32.600 0.137 0.000 1.342 332 M HN 0.127 nan 8.290 nan 0.000 0.405 333 G N -0.930 107.892 108.800 0.036 0.000 2.432 333 G HA2 -0.210 3.752 3.960 0.003 0.000 0.219 333 G HA3 -0.210 3.752 3.960 0.003 0.000 0.219 333 G C 1.404 176.309 174.900 0.009 0.000 1.135 333 G CA 1.028 46.147 45.100 0.032 0.000 0.767 333 G HN 0.622 nan 8.290 nan 0.000 0.550 334 E N 0.374 120.573 120.200 -0.002 0.000 2.106 334 E HA 0.005 4.358 4.350 0.003 0.000 0.192 334 E C 2.910 179.504 176.600 -0.011 0.000 0.984 334 E CA 0.706 57.103 56.400 -0.005 0.000 0.806 334 E CB -0.137 29.554 29.700 -0.015 0.000 0.750 334 E HN 0.417 nan 8.360 nan 0.000 0.458 335 A N 1.129 123.934 122.820 -0.025 0.000 1.877 335 A HA -0.155 4.167 4.320 0.003 0.000 0.216 335 A C 2.179 179.728 177.584 -0.058 0.000 1.186 335 A CA 1.001 53.014 52.037 -0.040 0.000 0.620 335 A CB -0.644 18.329 19.000 -0.044 0.000 0.822 335 A HN 0.130 nan 8.150 nan 0.000 0.443 336 L N -0.719 120.461 121.223 -0.072 0.000 2.042 336 L HA -0.184 4.158 4.340 0.003 0.000 0.210 336 L C 2.772 179.615 176.870 -0.046 0.000 1.076 336 L CA 1.825 56.588 54.840 -0.127 0.000 0.749 336 L CB -0.974 40.965 42.059 -0.199 0.000 0.893 336 L HN 0.343 nan 8.230 nan 0.000 0.432 337 T N -0.849 113.719 114.554 0.024 0.000 2.777 337 T HA -0.142 4.210 4.350 0.003 0.000 0.266 337 T C 2.032 176.835 174.700 0.172 0.000 1.040 337 T CA 1.039 63.203 62.100 0.108 0.000 1.141 337 T CB -0.133 68.779 68.868 0.074 0.000 0.868 337 T HN 0.272 nan 8.240 nan 0.000 0.444 338 R N 0.604 121.156 120.500 0.086 0.000 2.096 338 R HA 0.154 4.496 4.340 0.003 0.000 0.235 338 R C 1.110 177.485 176.300 0.126 0.000 1.127 338 R CA 0.856 57.010 56.100 0.089 0.000 0.968 338 R CB -0.174 30.137 30.300 0.019 0.000 0.861 338 R HN 0.481 nan 8.270 nan 0.000 0.440 339 G N -0.090 108.689 108.800 -0.035 0.000 2.627 339 G HA2 0.007 3.969 3.960 0.003 0.000 0.680 339 G HA3 0.007 3.969 3.960 0.003 0.000 0.680 339 G C -0.966 173.765 174.900 -0.280 0.000 1.341 339 G CA -0.927 43.954 45.100 -0.365 0.000 0.835 339 G HN -0.019 nan 8.290 nan 0.000 0.643 340 M N 0.626 120.014 119.600 -0.353 0.000 2.593 340 M HA 0.602 5.084 4.480 0.003 0.000 0.290 340 M C -0.017 176.100 176.300 -0.306 0.000 1.244 340 M CA -1.113 54.017 55.300 -0.283 0.000 0.857 340 M CB 2.708 35.154 32.600 -0.258 0.000 1.738 340 M HN 0.424 nan 8.290 nan 0.000 0.461 341 V N 2.210 121.945 119.914 -0.298 0.000 2.509 341 V HA 0.339 4.461 4.120 0.003 0.000 0.284 341 V C -0.610 175.275 176.094 -0.348 0.000 1.047 341 V CA -0.776 61.322 62.300 -0.336 0.000 0.952 341 V CB 1.524 33.035 31.823 -0.521 0.000 0.988 341 V HN 0.607 nan 8.190 nan 0.000 0.469 342 L N 5.157 126.198 121.223 -0.304 0.000 2.281 342 L HA 0.709 5.051 4.340 0.003 0.000 0.285 342 L C 0.278 177.018 176.870 -0.217 0.000 1.074 342 L CA 0.357 55.007 54.840 -0.317 0.000 0.817 342 L CB 0.572 42.447 42.059 -0.307 0.000 1.168 342 L HN 0.782 nan 8.230 nan 0.000 0.434 343 A N 6.644 129.247 122.820 -0.362 0.000 2.342 343 A HA 0.864 5.186 4.320 0.003 0.000 0.323 343 A C -0.765 176.627 177.584 -0.319 0.000 1.125 343 A CA -0.636 51.216 52.037 -0.308 0.000 0.785 343 A CB 1.020 19.639 19.000 -0.635 0.000 1.221 343 A HN 0.745 nan 8.150 nan 0.000 0.463 344 M N 2.013 121.559 119.600 -0.090 0.000 2.393 344 M HA 0.547 5.029 4.480 0.003 0.000 0.299 344 M C -0.260 176.166 176.300 0.210 0.000 1.103 344 M CA -0.219 55.134 55.300 0.089 0.000 0.910 344 M CB 2.595 35.234 32.600 0.064 0.000 1.659 344 M HN 0.954 nan 8.290 nan 0.000 0.445 345 S N 2.732 118.662 115.700 0.384 0.000 2.625 345 S HA 0.855 5.327 4.470 0.003 0.000 0.271 345 S C -1.440 173.406 174.600 0.412 0.000 1.161 345 S CA -0.906 57.501 58.200 0.345 0.000 0.820 345 S CB 2.002 65.405 63.200 0.338 0.000 1.137 345 S HN 0.822 nan 8.310 nan 0.000 0.470 346 I N 2.055 122.829 120.570 0.340 0.000 2.569 346 I HA 0.761 4.933 4.170 0.003 0.000 0.290 346 I C -1.890 174.407 176.117 0.300 0.000 1.088 346 I CA -0.386 61.072 61.300 0.263 0.000 1.047 346 I CB 1.572 39.654 38.000 0.135 0.000 1.237 346 I HN 0.959 nan 8.210 nan 0.000 0.421 347 W N 6.612 127.830 121.300 -0.137 0.000 3.066 347 W HA 0.528 5.195 4.660 0.012 0.000 0.330 347 W C -2.625 173.807 176.519 -0.145 0.000 1.253 347 W CA -0.914 56.343 57.345 -0.147 0.000 1.187 347 W CB 0.312 29.790 29.460 0.030 0.000 1.434 347 W HN 0.672 nan 8.180 nan 0.000 0.572 348 W N 1.364 122.696 121.300 0.054 0.000 3.021 348 W HA 0.671 5.333 4.660 0.003 0.000 0.337 348 W C -1.675 174.913 176.519 0.116 0.000 1.171 348 W CA -2.259 55.020 57.345 -0.111 0.000 1.060 348 W CB 0.269 29.669 29.460 -0.101 0.000 1.472 348 W HN 0.268 nan 8.180 nan 0.000 0.594 349 D N 0.666 121.203 120.400 0.228 0.000 2.346 349 D HA 0.153 4.796 4.640 0.003 0.000 0.255 349 D C 0.840 177.124 176.300 -0.027 0.000 1.276 349 D CA -0.246 53.858 54.000 0.172 0.000 0.941 349 D CB 1.201 42.078 40.800 0.130 0.000 1.199 349 D HN 0.332 nan 8.370 nan 0.000 0.537 350 Q N 1.876 121.642 119.800 -0.057 0.000 2.124 350 Q HA -0.038 4.304 4.340 0.003 0.000 0.202 350 Q C 1.724 177.686 176.000 -0.062 0.000 0.977 350 Q CA 1.455 57.175 55.803 -0.140 0.000 0.850 350 Q CB 0.004 28.678 28.738 -0.107 0.000 0.901 350 Q HN 0.627 nan 8.270 nan 0.000 0.429 351 G N -0.405 108.404 108.800 0.014 0.000 2.421 351 G HA2 -0.048 3.914 3.960 0.003 0.000 0.217 351 G HA3 -0.048 3.914 3.960 0.003 0.000 0.217 351 G C 1.166 176.085 174.900 0.032 0.000 1.143 351 G CA 0.876 45.997 45.100 0.036 0.000 0.784 351 G HN 0.474 nan 8.290 nan 0.000 0.541 352 G N -1.007 107.820 108.800 0.046 0.000 3.581 352 G HA2 0.192 4.154 3.960 0.003 0.000 0.248 352 G HA3 0.192 4.154 3.960 0.003 0.000 0.248 352 G C 0.406 175.298 174.900 -0.014 0.000 1.037 352 G CA 0.366 45.497 45.100 0.052 0.000 0.902 352 G HN 0.387 nan 8.290 nan 0.000 0.512 353 N N -0.731 117.927 118.700 -0.069 0.000 2.713 353 N HA -0.271 4.471 4.740 0.003 0.000 0.251 353 N C 1.005 176.396 175.510 -0.198 0.000 1.117 353 N CA 0.464 53.427 53.050 -0.146 0.000 0.770 353 N CB -0.637 37.745 38.487 -0.175 0.000 1.137 353 N HN 0.312 nan 8.380 nan 0.000 0.566 354 M N -0.756 118.733 119.600 -0.185 0.000 2.503 354 M HA -0.249 4.233 4.480 0.003 0.000 0.199 354 M C 0.820 176.780 176.300 -0.567 0.000 0.466 354 M CA 1.176 56.200 55.300 -0.459 0.000 0.510 354 M CB -0.903 31.343 32.600 -0.589 0.000 1.858 354 M HN 0.313 nan 8.290 nan 0.000 0.799 355 E N -0.437 119.610 120.200 -0.255 0.000 2.160 355 E HA -0.212 4.140 4.350 0.003 0.000 0.195 355 E C 1.526 178.062 176.600 -0.106 0.000 0.991 355 E CA 1.933 58.254 56.400 -0.131 0.000 0.810 355 E CB -0.286 29.409 29.700 -0.008 0.000 0.742 355 E HN 0.966 nan 8.360 nan 0.000 0.466 356 W N 0.724 122.018 121.300 -0.010 0.000 2.468 356 W HA -0.093 4.571 4.660 0.006 0.000 0.262 356 W C 1.556 178.031 176.519 -0.075 0.000 1.241 356 W CA 0.170 57.505 57.345 -0.017 0.000 1.232 356 W CB -0.515 28.942 29.460 -0.005 0.000 1.124 356 W HN 0.095 nan 8.180 nan 0.000 0.597 357 L N 2.629 123.257 121.223 -0.991 0.000 2.168 357 L HA 0.010 4.352 4.340 0.003 0.000 0.203 357 L C 1.087 177.703 176.870 -0.424 0.000 1.078 357 L CA 2.620 56.910 54.840 -0.916 0.000 0.780 357 L CB -0.592 40.660 42.059 -1.345 0.000 0.939 357 L HN 0.024 nan 8.230 nan 0.000 0.451 358 D N -3.459 116.722 120.400 -0.365 0.000 2.567 358 D HA 0.128 4.770 4.640 0.003 0.000 0.268 358 D C 0.063 176.228 176.300 -0.224 0.000 1.448 358 D CA -0.275 53.552 54.000 -0.288 0.000 0.811 358 D CB -0.615 40.019 40.800 -0.277 0.000 1.192 358 D HN 0.382 nan 8.370 nan 0.000 0.488 359 H N -0.238 118.679 119.070 -0.255 0.000 2.622 359 H HA 0.629 5.187 4.556 0.003 0.000 0.363 359 H C 1.134 176.377 175.328 -0.142 0.000 1.151 359 H CA 0.797 56.729 56.048 -0.194 0.000 1.184 359 H CB 1.670 31.339 29.762 -0.154 0.000 1.643 359 H HN 0.151 nan 8.280 nan 0.000 0.531 360 G N 3.456 111.685 108.800 -0.952 0.000 2.536 360 G HA2 -0.341 3.621 3.960 0.003 0.000 0.277 360 G HA3 -0.341 3.621 3.960 0.003 0.000 0.277 360 G C 0.880 175.608 174.900 -0.287 0.000 1.155 360 G CA 0.400 45.109 45.100 -0.651 0.000 0.960 360 G HN 0.613 nan 8.290 nan 0.000 0.544 361 E N 1.180 121.290 120.200 -0.150 0.000 2.333 361 E HA 0.105 4.457 4.350 0.003 0.000 0.198 361 E C 2.546 179.132 176.600 -0.024 0.000 1.007 361 E CA 1.554 57.924 56.400 -0.050 0.000 0.845 361 E CB -0.351 29.351 29.700 0.004 0.000 0.766 361 E HN 0.913 nan 8.360 nan 0.000 0.507 362 A N -0.003 122.762 122.820 -0.091 0.000 2.303 362 A HA 0.482 4.804 4.320 0.003 0.000 0.217 362 A C 1.022 178.418 177.584 -0.313 0.000 1.205 362 A CA 0.826 52.819 52.037 -0.074 0.000 0.875 362 A CB 0.565 19.546 19.000 -0.031 0.000 0.910 362 A HN 0.243 nan 8.150 nan 0.000 0.501 363 G N -1.144 107.278 108.800 -0.631 0.000 2.317 363 G HA2 0.379 4.341 3.960 0.003 0.000 0.293 363 G HA3 0.379 4.341 3.960 0.003 0.000 0.293 363 G C -2.854 171.559 174.900 -0.812 0.000 1.287 363 G CA 0.233 44.599 45.100 -1.223 0.000 0.850 363 G HN -0.178 nan 8.290 nan 0.000 0.515 364 P HA 0.227 nan 4.420 nan 0.000 0.261 364 P C 0.560 177.779 177.300 -0.135 0.000 1.268 364 P CA 0.045 62.991 63.100 -0.257 0.000 0.833 364 P CB 0.120 31.753 31.700 -0.112 0.000 1.231 365 c N 1.516 120.036 118.600 -0.133 0.000 2.653 365 c HA 0.533 5.105 4.570 0.003 0.000 0.421 365 c C 1.481 175.619 174.090 0.079 0.000 1.334 365 c CA -0.519 55.783 56.329 -0.046 0.000 1.885 365 c CB -0.410 42.053 42.510 -0.079 0.000 2.645 365 c HN 0.307 nan 8.230 nan 0.000 0.601 366 A N 2.936 125.778 122.820 0.038 0.000 2.287 366 A HA 0.491 4.813 4.320 0.003 0.000 0.273 366 A C 0.161 177.723 177.584 -0.037 0.000 1.091 366 A CA -0.342 51.735 52.037 0.067 0.000 0.817 366 A CB 0.213 19.218 19.000 0.008 0.000 1.069 366 A HN 0.849 nan 8.150 nan 0.000 0.492 367 K N 0.167 120.521 120.400 -0.077 0.000 2.504 367 K HA 0.299 4.621 4.320 0.003 0.000 0.278 367 K C 1.276 177.773 176.600 -0.172 0.000 1.025 367 K CA 1.865 58.002 56.287 -0.250 0.000 1.093 367 K CB -0.425 32.001 32.500 -0.123 0.000 0.873 367 K HN 1.731 nan 8.250 nan 0.000 0.483 368 G N 2.926 111.603 108.800 -0.205 0.000 2.267 368 G HA2 -0.390 3.572 3.960 0.003 0.000 0.257 368 G HA3 -0.390 3.572 3.960 0.003 0.000 0.257 368 G C 1.000 175.816 174.900 -0.139 0.000 0.998 368 G CA 0.627 45.636 45.100 -0.151 0.000 0.620 368 G HN 0.722 nan 8.290 nan 0.000 0.529 369 E N 0.440 120.560 120.200 -0.134 0.000 2.153 369 E HA 0.060 4.412 4.350 0.003 0.000 0.194 369 E C 2.415 178.942 176.600 -0.122 0.000 0.988 369 E CA 1.302 57.637 56.400 -0.108 0.000 0.811 369 E CB -0.565 29.085 29.700 -0.083 0.000 0.746 369 E HN 0.571 nan 8.360 nan 0.000 0.466 370 G N 0.097 108.805 108.800 -0.154 0.000 3.088 370 G HA2 0.247 4.209 3.960 0.003 0.000 0.212 370 G HA3 0.247 4.209 3.960 0.003 0.000 0.212 370 G C 0.264 175.054 174.900 -0.184 0.000 1.173 370 G CA 0.227 45.229 45.100 -0.164 0.000 0.779 370 G HN 0.332 nan 8.290 nan 0.000 0.540 371 A N 0.988 123.694 122.820 -0.190 0.000 2.511 371 A HA 0.480 4.802 4.320 0.003 0.000 0.242 371 A C -0.614 176.782 177.584 -0.314 0.000 1.069 371 A CA -0.791 51.104 52.037 -0.237 0.000 0.763 371 A CB 0.762 19.644 19.000 -0.197 0.000 1.001 371 A HN 0.093 nan 8.150 nan 0.000 0.498 372 P HA -0.242 nan 4.420 nan 0.000 0.216 372 P C 1.842 178.826 177.300 -0.527 0.000 1.154 372 P CA 2.249 64.789 63.100 -0.933 0.000 0.865 372 P CB 0.027 30.698 31.700 -1.715 0.000 0.789 373 S N -1.286 114.199 115.700 -0.358 0.000 2.400 373 S HA -0.227 4.245 4.470 0.003 0.000 0.232 373 S C 1.994 176.512 174.600 -0.137 0.000 1.025 373 S CA 1.841 59.921 58.200 -0.200 0.000 0.993 373 S CB -1.446 61.659 63.200 -0.158 0.000 0.808 373 S HN 0.120 nan 8.310 nan 0.000 0.478 374 N N 1.237 119.852 118.700 -0.141 0.000 2.290 374 N HA 0.212 4.954 4.740 0.003 0.000 0.179 374 N C 1.561 177.030 175.510 -0.068 0.000 1.016 374 N CA 0.978 53.971 53.050 -0.095 0.000 0.871 374 N CB -0.436 37.993 38.487 -0.096 0.000 0.987 374 N HN 0.467 nan 8.380 nan 0.000 0.431 375 I N 0.445 120.976 120.570 -0.066 0.000 2.145 375 I HA -0.304 3.868 4.170 0.003 0.000 0.244 375 I C 2.031 178.174 176.117 0.044 0.000 1.075 375 I CA 1.441 62.752 61.300 0.018 0.000 1.332 375 I CB -0.423 37.660 38.000 0.138 0.000 1.033 375 I HN 0.140 nan 8.210 nan 0.000 0.410 376 V N -1.745 118.201 119.914 0.053 0.000 2.913 376 V HA -0.166 3.956 4.120 0.003 0.000 0.260 376 V C 2.073 178.134 176.094 -0.055 0.000 1.098 376 V CA 1.199 63.505 62.300 0.009 0.000 1.121 376 V CB -0.668 31.171 31.823 0.027 0.000 0.714 376 V HN 0.422 nan 8.190 nan 0.000 0.487 377 Q N 0.255 120.029 119.800 -0.044 0.000 2.311 377 Q HA 0.121 4.463 4.340 0.003 0.000 0.203 377 Q C 2.271 178.249 176.000 -0.037 0.000 0.954 377 Q CA 1.347 57.123 55.803 -0.045 0.000 0.885 377 Q CB 0.222 28.935 28.738 -0.042 0.000 0.963 377 Q HN 0.684 nan 8.270 nan 0.000 0.471 378 V N 0.169 120.064 119.914 -0.030 0.000 2.581 378 V HA -0.008 4.114 4.120 0.003 0.000 0.240 378 V C 0.491 176.575 176.094 -0.016 0.000 1.054 378 V CA 0.784 63.071 62.300 -0.021 0.000 1.076 378 V CB 0.361 32.173 31.823 -0.019 0.000 0.748 378 V HN 0.153 nan 8.190 nan 0.000 0.474 379 E N 0.503 120.693 120.200 -0.018 0.000 2.373 379 E HA 0.289 4.641 4.350 0.003 0.000 0.251 379 E C -2.142 174.410 176.600 -0.081 0.000 0.923 379 E CA -2.295 54.096 56.400 -0.016 0.000 0.798 379 E CB 1.854 31.564 29.700 0.017 0.000 1.303 379 E HN 0.079 nan 8.360 nan 0.000 0.412 380 P HA -0.023 nan 4.420 nan 0.000 0.220 380 P C -0.261 176.519 177.300 -0.867 0.000 1.148 380 P CA 0.802 63.553 63.100 -0.581 0.000 0.803 380 P CB 0.074 31.297 31.700 -0.796 0.000 0.782 381 F N 0.094 120.069 119.950 0.041 0.000 2.622 381 F HA 0.432 4.961 4.527 0.003 0.000 0.338 381 F C -2.522 173.294 175.800 0.027 0.000 1.334 381 F CA -2.978 55.036 58.000 0.023 0.000 1.179 381 F CB 0.559 39.563 39.000 0.006 0.000 1.471 381 F HN -0.234 nan 8.300 nan 0.000 0.576 382 P HA 0.165 nan 4.420 nan 0.000 0.268 382 P C -0.499 176.858 177.300 0.096 0.000 1.205 382 P CA 0.140 63.293 63.100 0.089 0.000 0.771 382 P CB 0.717 32.440 31.700 0.038 0.000 0.858 383 E N 0.216 120.451 120.200 0.060 0.000 2.423 383 E HA 0.693 5.045 4.350 0.003 0.000 0.280 383 E C -1.880 174.721 176.600 0.001 0.000 1.030 383 E CA -1.149 55.274 56.400 0.038 0.000 0.812 383 E CB 1.537 31.261 29.700 0.040 0.000 1.313 383 E HN 0.167 nan 8.360 nan 0.000 0.456 384 V N 0.426 120.309 119.914 -0.051 0.000 3.007 384 V HA 0.678 4.800 4.120 0.003 0.000 0.311 384 V C -1.511 174.440 176.094 -0.237 0.000 1.120 384 V CA -0.187 62.022 62.300 -0.152 0.000 0.980 384 V CB 2.535 34.227 31.823 -0.218 0.000 1.033 384 V HN 0.885 nan 8.190 nan 0.000 0.429 385 T N 5.441 119.836 114.554 -0.266 0.000 2.841 385 T HA 0.624 4.976 4.350 0.003 0.000 0.285 385 T C -1.596 172.963 174.700 -0.235 0.000 0.991 385 T CA -0.072 61.902 62.100 -0.210 0.000 0.966 385 T CB 0.955 69.778 68.868 -0.075 0.000 0.962 385 T HN 0.488 nan 8.240 nan 0.000 0.438 386 Y N 1.488 121.806 120.300 0.030 0.000 2.341 386 Y HA 0.620 5.172 4.550 0.004 0.000 0.337 386 Y C 0.854 176.789 175.900 0.059 0.000 1.014 386 Y CA -0.808 57.315 58.100 0.037 0.000 1.111 386 Y CB 1.710 40.152 38.460 -0.029 0.000 1.194 386 Y HN 0.506 nan 8.280 nan 0.000 0.462 387 T N 3.471 118.173 114.554 0.247 0.000 2.912 387 T HA 0.285 4.637 4.350 0.003 0.000 0.299 387 T C -0.657 174.150 174.700 0.179 0.000 1.052 387 T CA -1.169 61.031 62.100 0.166 0.000 0.996 387 T CB 0.976 69.901 68.868 0.095 0.000 1.070 387 T HN 0.642 nan 8.240 nan 0.000 0.465 388 N N 1.522 120.342 118.700 0.199 0.000 2.756 388 N HA -0.128 4.614 4.740 0.003 0.000 0.248 388 N C -0.415 175.233 175.510 0.229 0.000 1.062 388 N CA 0.249 53.456 53.050 0.262 0.000 0.696 388 N CB -1.370 37.172 38.487 0.092 0.000 0.946 388 N HN 0.617 nan 8.380 nan 0.000 0.548 389 L N 0.491 121.850 121.223 0.228 0.000 2.559 389 L HA 0.045 4.387 4.340 0.003 0.000 0.274 389 L C 1.275 178.239 176.870 0.156 0.000 1.205 389 L CA 0.631 55.573 54.840 0.170 0.000 0.907 389 L CB 0.124 42.346 42.059 0.272 0.000 1.153 389 L HN 0.276 nan 8.230 nan 0.000 0.490 390 R N 3.596 124.076 120.500 -0.033 0.000 2.561 390 R HA 0.652 4.994 4.340 0.003 0.000 0.266 390 R C -1.996 174.308 176.300 0.006 0.000 1.091 390 R CA -1.072 55.012 56.100 -0.028 0.000 0.927 390 R CB 1.233 31.527 30.300 -0.009 0.000 1.240 390 R HN 0.649 nan 8.270 nan 0.000 0.449 391 W N 0.640 121.876 121.300 -0.108 0.000 3.118 391 W HA 0.819 5.484 4.660 0.008 0.000 0.328 391 W C -0.584 175.966 176.519 0.051 0.000 1.239 391 W CA -0.353 56.987 57.345 -0.008 0.000 1.176 391 W CB 1.202 30.731 29.460 0.115 0.000 1.433 391 W HN 1.057 nan 8.180 nan 0.000 0.562 392 G N 0.146 109.147 108.800 0.336 0.000 2.491 392 G HA2 0.102 4.064 3.960 0.003 0.000 0.183 392 G HA3 0.102 4.064 3.960 0.003 0.000 0.183 392 G C -1.260 173.902 174.900 0.437 0.000 1.221 392 G CA -1.056 44.188 45.100 0.239 0.000 0.996 392 G HN 0.721 nan 8.290 nan 0.000 0.474 393 E N 0.697 121.103 120.200 0.342 0.000 2.413 393 E HA 0.231 4.584 4.350 0.003 0.000 0.263 393 E C 0.368 177.118 176.600 0.251 0.000 1.015 393 E CA -0.334 56.270 56.400 0.339 0.000 0.916 393 E CB 0.828 30.650 29.700 0.204 0.000 0.947 393 E HN 0.272 nan 8.360 nan 0.000 0.440 394 I N 2.399 123.096 120.570 0.212 0.000 2.826 394 I HA -0.129 4.043 4.170 0.003 0.000 0.295 394 I C 1.621 177.838 176.117 0.166 0.000 1.213 394 I CA 1.393 62.812 61.300 0.199 0.000 1.436 394 I CB -0.530 37.551 38.000 0.135 0.000 1.348 394 I HN 0.969 nan 8.210 nan 0.000 0.570 395 G N 4.738 113.676 108.800 0.229 0.000 2.199 395 G HA2 -0.309 3.653 3.960 0.003 0.000 0.254 395 G HA3 -0.309 3.653 3.960 0.003 0.000 0.254 395 G C 0.881 175.668 174.900 -0.187 0.000 0.982 395 G CA 0.682 45.828 45.100 0.077 0.000 0.632 395 G HN 0.741 nan 8.290 nan 0.000 0.529 396 S N -0.381 115.288 115.700 -0.051 0.000 2.517 396 S HA 0.167 4.639 4.470 0.003 0.000 0.214 396 S C 2.032 176.568 174.600 -0.108 0.000 0.991 396 S CA 1.514 59.658 58.200 -0.094 0.000 0.906 396 S CB -0.023 63.173 63.200 -0.006 0.000 0.789 396 S HN 1.258 nan 8.310 nan 0.000 0.513 397 T N -0.965 113.576 114.554 -0.021 0.000 3.081 397 T HA 0.268 4.620 4.350 0.003 0.000 0.255 397 T C 0.457 175.183 174.700 0.042 0.000 1.113 397 T CA -0.060 62.056 62.100 0.027 0.000 1.082 397 T CB -0.625 68.312 68.868 0.115 0.000 0.939 397 T HN 0.684 nan 8.240 nan 0.000 0.506 398 Y N -1.183 119.116 120.300 -0.001 0.000 2.857 398 Y HA 0.872 5.423 4.550 0.003 0.000 0.318 398 Y C -0.220 175.693 175.900 0.021 0.000 1.313 398 Y CA -1.101 57.001 58.100 0.004 0.000 1.117 398 Y CB 0.466 38.954 38.460 0.047 0.000 1.344 398 Y HN 0.288 nan 8.280 nan 0.000 0.525 399 Q N 0.000 119.884 119.800 0.140 0.000 2.315 399 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 399 Q CA 0.000 nan 55.803 nan 0.000 1.022 399 Q CB 0.000 nan 28.738 nan 0.000 1.108 399 Q HN 0.000 nan 8.270 nan 0.000 0.481