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 1h0h_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKGFFVDTTR CTACRGCQVA CKQWHGNPAT PTENTGFHQN PPDFNFHTYK DATA SEQUENCE LVRMHEQEID GRIDWLFFPD QCRHCIAPPC KATADMEDES AIIHDDATGC DATA SEQUENCE VLFTPKTKDL EDYESVISAC PYDVPRKVAE SNQMAKCDMC IDRITNGLRP DATA SEQUENCE ACVTSCPTGA MNFGDLSEME AMASARLAEI KAAYSDAKLC DPDDVRVIFL DATA SEQUENCE TAHNPKLYHE YAVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.541 174.600 -0.099 0.000 1.055 1 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 1 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 2 K N 0.416 120.754 120.400 -0.104 0.000 2.168 2 K HA 0.911 5.234 4.320 0.004 0.000 0.239 2 K C 0.396 176.883 176.600 -0.188 0.000 0.999 2 K CA -0.396 55.739 56.287 -0.254 0.000 0.900 2 K CB 1.505 33.848 32.500 -0.261 0.000 1.111 2 K HN 1.109 nan 8.250 nan 0.000 0.452 3 G N 0.001 108.576 108.800 -0.374 0.000 2.645 3 G HA2 0.695 4.657 3.960 0.004 0.000 0.292 3 G HA3 0.695 4.657 3.960 0.004 0.000 0.292 3 G C -1.791 172.975 174.900 -0.223 0.000 1.415 3 G CA -0.562 44.472 45.100 -0.110 0.000 0.785 3 G HN 0.232 nan 8.290 nan 0.000 0.483 4 F N -0.608 119.305 119.950 -0.062 0.000 2.588 4 F HA 0.689 5.218 4.527 0.004 0.000 0.310 4 F C -0.974 174.830 175.800 0.008 0.000 1.082 4 F CA -0.924 57.066 58.000 -0.017 0.000 0.929 4 F CB 2.666 41.639 39.000 -0.044 0.000 1.254 4 F HN 0.398 nan 8.300 nan 0.000 0.455 5 F N 3.286 123.253 119.950 0.027 0.000 2.460 5 F HA 0.740 5.269 4.527 0.003 0.000 0.341 5 F C -1.466 174.272 175.800 -0.103 0.000 1.130 5 F CA -1.609 56.355 58.000 -0.059 0.000 0.962 5 F CB 1.073 40.041 39.000 -0.052 0.000 1.171 5 F HN 0.127 nan 8.300 nan 0.000 0.436 6 V N 5.663 125.150 119.914 -0.711 0.000 2.328 6 V HA 0.220 4.342 4.120 0.004 0.000 0.278 6 V C -0.596 174.949 176.094 -0.915 0.000 1.021 6 V CA -0.674 61.149 62.300 -0.795 0.000 0.838 6 V CB 1.099 32.370 31.823 -0.920 0.000 0.999 6 V HN 0.644 nan 8.190 nan 0.000 0.447 7 D N 3.908 123.750 120.400 -0.930 0.000 2.479 7 D HA 0.115 4.758 4.640 0.004 0.000 0.218 7 D C 1.567 177.735 176.300 -0.219 0.000 1.131 7 D CA 0.067 53.704 54.000 -0.605 0.000 0.916 7 D CB 1.554 42.068 40.800 -0.476 0.000 1.022 7 D HN 0.680 nan 8.370 nan 0.000 0.515 8 T N -0.429 114.067 114.554 -0.096 0.000 2.977 8 T HA -0.213 4.139 4.350 0.004 0.000 0.271 8 T C 1.717 176.476 174.700 0.098 0.000 1.105 8 T CA 1.619 63.753 62.100 0.056 0.000 1.116 8 T CB -0.518 68.443 68.868 0.155 0.000 0.878 8 T HN 0.373 nan 8.240 nan 0.000 0.509 9 T N -0.349 114.226 114.554 0.035 0.000 3.072 9 T HA 0.068 4.420 4.350 0.004 0.000 0.266 9 T C 1.843 176.572 174.700 0.047 0.000 1.127 9 T CA 0.275 62.394 62.100 0.031 0.000 1.107 9 T CB -0.338 68.511 68.868 -0.032 0.000 0.910 9 T HN 0.507 nan 8.240 nan 0.000 0.513 10 R N -0.529 119.989 120.500 0.030 0.000 2.362 10 R HA 0.331 4.674 4.340 0.004 0.000 0.227 10 R C 0.647 176.973 176.300 0.044 0.000 0.905 10 R CA -0.292 55.828 56.100 0.032 0.000 1.067 10 R CB -0.084 30.216 30.300 0.001 0.000 1.078 10 R HN 0.393 nan 8.270 nan 0.000 0.516 11 C N 2.141 121.488 119.300 0.079 0.000 2.585 11 C HA 0.160 4.623 4.460 0.004 0.000 0.406 11 C C 1.925 176.997 174.990 0.138 0.000 1.312 11 C CA -0.052 59.014 59.018 0.080 0.000 1.924 11 C CB 0.436 28.241 27.740 0.109 0.000 2.578 11 C HN 0.573 nan 8.230 nan 0.000 0.580 12 T N 2.418 116.959 114.554 -0.023 0.000 3.105 12 T HA 0.351 4.703 4.350 0.004 0.000 0.253 12 T C 0.995 175.403 174.700 -0.487 0.000 1.047 12 T CA 0.556 62.601 62.100 -0.092 0.000 0.944 12 T CB -0.081 68.747 68.868 -0.066 0.000 1.016 12 T HN 2.191 nan 8.240 nan 0.000 0.544 13 A N 0.716 123.157 122.820 -0.632 0.000 2.822 13 A HA -0.250 4.072 4.320 0.004 0.000 0.287 13 A C 1.802 179.087 177.584 -0.498 0.000 1.479 13 A CA 0.778 52.317 52.037 -0.831 0.000 0.779 13 A CB -2.899 15.013 19.000 -1.814 0.000 1.022 13 A HN 1.516 nan 8.150 nan 0.000 0.532 14 C N -1.830 117.287 119.300 -0.305 0.000 2.449 14 C HA 0.275 4.737 4.460 0.004 0.000 0.283 14 C C 1.711 176.601 174.990 -0.166 0.000 1.453 14 C CA 0.973 59.871 59.018 -0.201 0.000 1.779 14 C CB -1.189 26.472 27.740 -0.132 0.000 1.779 14 C HN 1.047 nan 8.230 nan 0.000 0.546 15 R N -0.529 119.864 120.500 -0.179 0.000 4.000 15 R HA -0.174 4.169 4.340 0.004 0.000 0.362 15 R C 1.416 177.668 176.300 -0.079 0.000 1.183 15 R CA 0.531 56.554 56.100 -0.127 0.000 1.011 15 R CB -2.185 28.040 30.300 -0.124 0.000 1.501 15 R HN 0.758 nan 8.270 nan 0.000 0.553 16 G N 0.833 109.588 108.800 -0.074 0.000 2.446 16 G HA2 -0.381 3.582 3.960 0.004 0.000 0.217 16 G HA3 -0.381 3.582 3.960 0.004 0.000 0.217 16 G C 1.621 176.503 174.900 -0.030 0.000 1.168 16 G CA 1.187 46.259 45.100 -0.047 0.000 0.771 16 G HN 0.623 nan 8.290 nan 0.000 0.551 17 C N -0.463 118.817 119.300 -0.034 0.000 2.429 17 C HA -0.011 4.451 4.460 0.004 0.000 0.277 17 C C 2.646 177.639 174.990 0.005 0.000 1.262 17 C CA 1.331 60.343 59.018 -0.010 0.000 1.733 17 C CB -1.259 26.471 27.740 -0.016 0.000 2.010 17 C HN 0.521 nan 8.230 nan 0.000 0.483 18 Q N 1.088 120.879 119.800 -0.015 0.000 2.061 18 Q HA -0.156 4.186 4.340 0.004 0.000 0.204 18 Q C 2.345 178.343 176.000 -0.003 0.000 0.984 18 Q CA 2.652 58.449 55.803 -0.010 0.000 0.846 18 Q CB -0.093 28.624 28.738 -0.034 0.000 0.902 18 Q HN 0.641 nan 8.270 nan 0.000 0.421 19 V N 0.923 120.832 119.914 -0.008 0.000 2.358 19 V HA -0.238 3.884 4.120 0.004 0.000 0.246 19 V C 2.385 178.497 176.094 0.031 0.000 1.047 19 V CA 1.692 63.994 62.300 0.002 0.000 1.035 19 V CB -1.092 30.727 31.823 -0.007 0.000 0.658 19 V HN 0.535 nan 8.190 nan 0.000 0.452 20 A N -0.955 121.888 122.820 0.038 0.000 1.908 20 A HA -0.303 4.020 4.320 0.004 0.000 0.218 20 A C 2.429 180.100 177.584 0.145 0.000 1.181 20 A CA 2.130 54.210 52.037 0.071 0.000 0.627 20 A CB -1.214 17.809 19.000 0.039 0.000 0.818 20 A HN 0.612 nan 8.150 nan 0.000 0.445 21 C N -0.107 119.277 119.300 0.140 0.000 2.413 21 C HA -0.109 4.354 4.460 0.004 0.000 0.276 21 C C 2.710 177.852 174.990 0.252 0.000 1.236 21 C CA 1.625 60.787 59.018 0.239 0.000 1.735 21 C CB -1.104 26.703 27.740 0.111 0.000 2.031 21 C HN 0.608 nan 8.230 nan 0.000 0.474 22 K N -0.275 120.170 120.400 0.075 0.000 2.057 22 K HA -0.182 4.141 4.320 0.004 0.000 0.207 22 K C 2.379 179.018 176.600 0.066 0.000 1.049 22 K CA 1.292 57.586 56.287 0.012 0.000 0.931 22 K CB -0.507 31.972 32.500 -0.036 0.000 0.714 22 K HN 0.565 nan 8.250 nan 0.000 0.440 23 Q N 0.555 120.410 119.800 0.091 0.000 2.084 23 Q HA -0.198 4.145 4.340 0.004 0.000 0.202 23 Q C 1.824 177.891 176.000 0.112 0.000 0.978 23 Q CA 1.420 57.272 55.803 0.083 0.000 0.844 23 Q CB -0.170 28.622 28.738 0.090 0.000 0.898 23 Q HN 0.532 nan 8.270 nan 0.000 0.426 24 W N 0.584 121.880 121.300 -0.005 0.000 2.381 24 W HA -0.201 4.461 4.660 0.004 0.000 0.301 24 W C 1.078 177.498 176.519 -0.165 0.000 1.205 24 W CA 1.589 58.870 57.345 -0.107 0.000 1.285 24 W CB -0.113 29.233 29.460 -0.189 0.000 1.133 24 W HN 0.381 nan 8.180 nan 0.000 0.521 25 H N -0.653 118.393 119.070 -0.041 0.000 2.548 25 H HA 0.187 4.745 4.556 0.004 0.000 0.265 25 H C 1.706 176.941 175.328 -0.156 0.000 0.969 25 H CA 1.044 57.014 56.048 -0.130 0.000 1.155 25 H CB -0.351 29.415 29.762 0.007 0.000 1.394 25 H HN 0.171 nan 8.280 nan 0.000 0.570 26 G N 0.907 109.677 108.800 -0.049 0.000 2.198 26 G HA2 -0.304 3.658 3.960 0.004 0.000 0.257 26 G HA3 -0.304 3.658 3.960 0.004 0.000 0.257 26 G C -0.517 174.355 174.900 -0.047 0.000 1.042 26 G CA -0.130 44.933 45.100 -0.062 0.000 0.791 26 G HN 0.304 nan 8.290 nan 0.000 0.502 27 N N 1.520 120.184 118.700 -0.060 0.000 2.514 27 N HA 0.456 5.198 4.740 0.004 0.000 0.277 27 N C -1.699 173.743 175.510 -0.114 0.000 1.126 27 N CA -1.147 51.841 53.050 -0.103 0.000 0.978 27 N CB 1.442 39.795 38.487 -0.223 0.000 1.106 27 N HN 0.270 nan 8.380 nan 0.000 0.461 28 P HA 0.170 nan 4.420 nan 0.000 0.274 28 P C -0.710 176.510 177.300 -0.134 0.000 1.246 28 P CA -0.474 62.514 63.100 -0.186 0.000 0.795 28 P CB 0.663 32.176 31.700 -0.312 0.000 1.006 29 A N 1.531 124.299 122.820 -0.086 0.000 2.366 29 A HA 0.524 4.847 4.320 0.004 0.000 0.249 29 A C 0.640 178.203 177.584 -0.035 0.000 1.084 29 A CA 0.169 52.180 52.037 -0.043 0.000 0.794 29 A CB -0.497 18.485 19.000 -0.029 0.000 1.034 29 A HN 0.689 nan 8.150 nan 0.000 0.491 30 T N -0.861 113.699 114.554 0.012 0.000 2.930 30 T HA 0.715 5.068 4.350 0.004 0.000 0.290 30 T C -2.982 171.740 174.700 0.037 0.000 1.052 30 T CA -1.766 60.361 62.100 0.046 0.000 1.017 30 T CB 0.982 69.915 68.868 0.107 0.000 1.137 30 T HN 0.418 nan 8.240 nan 0.000 0.511 31 P HA 0.365 nan 4.420 nan 0.000 0.267 31 P C -0.338 176.984 177.300 0.036 0.000 1.205 31 P CA -0.050 63.070 63.100 0.034 0.000 0.765 31 P CB 0.364 32.085 31.700 0.036 0.000 0.828 32 T N -0.795 113.777 114.554 0.030 0.000 2.864 32 T HA 0.732 5.084 4.350 0.004 0.000 0.299 32 T C -0.974 173.744 174.700 0.030 0.000 1.166 32 T CA -0.968 61.152 62.100 0.033 0.000 1.007 32 T CB 2.330 71.217 68.868 0.032 0.000 1.219 32 T HN 0.537 nan 8.240 nan 0.000 0.506 33 E N 0.814 121.035 120.200 0.035 0.000 2.429 33 E HA 0.428 4.780 4.350 0.004 0.000 0.276 33 E C -1.323 175.299 176.600 0.038 0.000 0.953 33 E CA -1.145 55.274 56.400 0.031 0.000 0.787 33 E CB 1.542 31.259 29.700 0.028 0.000 1.307 33 E HN 0.484 nan 8.360 nan 0.000 0.458 34 N N 1.212 119.925 118.700 0.022 0.000 2.420 34 N HA 0.082 4.824 4.740 0.004 0.000 0.249 34 N C -0.251 175.267 175.510 0.013 0.000 1.033 34 N CA 0.060 53.118 53.050 0.015 0.000 0.944 34 N CB 1.219 39.691 38.487 -0.025 0.000 1.113 34 N HN 0.631 nan 8.380 nan 0.000 0.502 35 T N 0.003 114.596 114.554 0.066 0.000 3.214 35 T HA 0.351 4.703 4.350 0.004 0.000 0.264 35 T C 0.976 175.650 174.700 -0.043 0.000 1.012 35 T CA 0.060 62.202 62.100 0.071 0.000 0.901 35 T CB 0.022 68.988 68.868 0.163 0.000 1.070 35 T HN 0.554 nan 8.240 nan 0.000 0.561 36 G N 0.663 109.331 108.800 -0.219 0.000 2.159 36 G HA2 -0.037 3.926 3.960 0.004 0.000 0.170 36 G HA3 -0.037 3.926 3.960 0.004 0.000 0.170 36 G C -0.330 173.940 174.900 -1.050 0.000 1.007 36 G CA -0.665 44.070 45.100 -0.609 0.000 0.672 36 G HN 0.511 nan 8.290 nan 0.000 0.507 37 F N -1.151 118.751 119.950 -0.080 0.000 2.626 37 F HA 0.621 5.150 4.527 0.004 0.000 0.311 37 F C 0.972 176.720 175.800 -0.087 0.000 1.088 37 F CA -1.112 56.863 58.000 -0.042 0.000 0.949 37 F CB 0.965 39.985 39.000 0.032 0.000 1.322 37 F HN -0.095 nan 8.300 nan 0.000 0.461 38 H N -0.523 118.749 119.070 0.337 0.000 2.482 38 H HA -0.005 4.553 4.556 0.004 0.000 0.286 38 H C 0.634 176.045 175.328 0.140 0.000 1.017 38 H CA 0.516 56.700 56.048 0.226 0.000 1.322 38 H CB 0.443 30.378 29.762 0.288 0.000 1.426 38 H HN 0.566 nan 8.280 nan 0.000 0.546 39 Q N 1.644 121.590 119.800 0.244 0.000 2.330 39 Q HA 0.047 4.389 4.340 0.004 0.000 0.279 39 Q C -0.756 175.274 176.000 0.050 0.000 1.024 39 Q CA 0.277 56.123 55.803 0.072 0.000 0.900 39 Q CB 0.471 29.190 28.738 -0.032 0.000 1.221 39 Q HN 0.211 nan 8.270 nan 0.000 0.396 40 N N 3.927 122.632 118.700 0.009 0.000 2.827 40 N HA 0.301 5.044 4.740 0.004 0.000 0.248 40 N C -2.883 172.621 175.510 -0.011 0.000 1.074 40 N CA -0.905 52.151 53.050 0.009 0.000 1.042 40 N CB 1.795 40.305 38.487 0.038 0.000 1.684 40 N HN 0.410 nan 8.380 nan 0.000 0.542 41 P HA 0.292 nan 4.420 nan 0.000 0.271 41 P C -1.856 175.424 177.300 -0.034 0.000 1.244 41 P CA -0.803 62.295 63.100 -0.003 0.000 0.793 41 P CB 0.401 32.111 31.700 0.015 0.000 0.984 42 P HA -0.029 nan 4.420 nan 0.000 0.221 42 P C -0.073 177.184 177.300 -0.072 0.000 1.150 42 P CA 1.613 64.685 63.100 -0.046 0.000 0.800 42 P CB 0.244 31.939 31.700 -0.009 0.000 0.787 43 D N -3.707 116.658 120.400 -0.058 0.000 2.671 43 D HA 0.241 4.883 4.640 0.004 0.000 0.273 43 D C -1.095 175.184 176.300 -0.036 0.000 1.264 43 D CA -0.891 53.062 54.000 -0.079 0.000 0.788 43 D CB 0.315 41.142 40.800 0.046 0.000 1.324 43 D HN -0.357 nan 8.370 nan 0.000 0.424 44 F N 1.569 121.550 119.950 0.053 0.000 2.595 44 F HA 0.209 4.738 4.527 0.003 0.000 0.359 44 F C 1.234 177.070 175.800 0.059 0.000 1.147 44 F CA 0.431 58.460 58.000 0.050 0.000 1.341 44 F CB 0.061 39.088 39.000 0.045 0.000 1.104 44 F HN 0.351 nan 8.300 nan 0.000 0.603 45 N N 0.790 119.659 118.700 0.282 0.000 2.902 45 N HA 0.251 4.994 4.740 0.004 0.000 0.268 45 N C 0.143 175.751 175.510 0.164 0.000 1.450 45 N CA -0.860 52.307 53.050 0.195 0.000 0.819 45 N CB -0.018 38.568 38.487 0.164 0.000 1.540 45 N HN 0.316 nan 8.380 nan 0.000 0.545 46 F N -0.070 119.844 119.950 -0.060 0.000 2.236 46 F HA -0.137 4.392 4.527 0.004 0.000 0.302 46 F C 1.001 176.701 175.800 -0.167 0.000 1.073 46 F CA 1.676 59.574 58.000 -0.170 0.000 1.336 46 F CB 0.040 38.824 39.000 -0.360 0.000 1.040 46 F HN 0.527 nan 8.300 nan 0.000 0.507 47 H N -1.540 117.584 119.070 0.090 0.000 2.594 47 H HA 0.316 4.875 4.556 0.004 0.000 0.279 47 H C -0.215 174.968 175.328 -0.242 0.000 1.042 47 H CA 0.414 56.400 56.048 -0.104 0.000 1.177 47 H CB 0.016 29.783 29.762 0.009 0.000 1.524 47 H HN -0.019 nan 8.280 nan 0.000 0.537 48 T N 1.604 116.151 114.554 -0.013 0.000 3.008 48 T HA 0.159 4.512 4.350 0.004 0.000 0.328 48 T C -0.035 174.798 174.700 0.222 0.000 1.020 48 T CA -0.484 61.623 62.100 0.011 0.000 1.043 48 T CB 0.486 69.414 68.868 0.101 0.000 1.010 48 T HN 0.070 nan 8.240 nan 0.000 0.466 49 Y N 0.898 121.206 120.300 0.014 0.000 2.497 49 Y HA 0.440 4.992 4.550 0.004 0.000 0.265 49 Y C 1.019 177.000 175.900 0.137 0.000 1.111 49 Y CA -0.511 57.571 58.100 -0.029 0.000 1.288 49 Y CB 0.208 38.550 38.460 -0.197 0.000 1.082 49 Y HN 0.267 nan 8.280 nan 0.000 0.536 50 K N 0.873 121.431 120.400 0.264 0.000 2.463 50 K HA 0.551 4.874 4.320 0.004 0.000 0.255 50 K C -2.094 174.572 176.600 0.110 0.000 0.942 50 K CA -0.602 55.803 56.287 0.197 0.000 0.814 50 K CB 1.272 33.834 32.500 0.104 0.000 1.122 50 K HN 0.008 nan 8.250 nan 0.000 0.425 51 L N 5.241 126.492 121.223 0.047 0.000 2.404 51 L HA 0.488 4.831 4.340 0.004 0.000 0.272 51 L C -1.469 175.332 176.870 -0.114 0.000 0.980 51 L CA -0.693 54.081 54.840 -0.110 0.000 0.836 51 L CB 2.016 43.862 42.059 -0.355 0.000 1.238 51 L HN 0.439 nan 8.230 nan 0.000 0.408 52 V N 6.050 125.907 119.914 -0.095 0.000 2.387 52 V HA 0.365 4.488 4.120 0.004 0.000 0.260 52 V C 0.656 176.691 176.094 -0.100 0.000 1.054 52 V CA -0.305 61.942 62.300 -0.089 0.000 0.967 52 V CB 0.118 31.859 31.823 -0.136 0.000 1.036 52 V HN 0.662 nan 8.190 nan 0.000 0.481 53 R N 5.237 125.707 120.500 -0.049 0.000 2.410 53 R HA 0.723 5.066 4.340 0.004 0.000 0.288 53 R C -0.554 175.727 176.300 -0.031 0.000 1.051 53 R CA -0.290 55.749 56.100 -0.101 0.000 1.021 53 R CB 1.119 31.364 30.300 -0.091 0.000 1.032 53 R HN 0.603 nan 8.270 nan 0.000 0.481 54 M N 2.219 121.699 119.600 -0.200 0.000 2.213 54 M HA 0.311 4.793 4.480 0.004 0.000 0.286 54 M C -1.394 174.830 176.300 -0.126 0.000 1.008 54 M CA -0.458 54.864 55.300 0.036 0.000 0.937 54 M CB 2.450 35.132 32.600 0.138 0.000 1.600 54 M HN 0.578 nan 8.290 nan 0.000 0.450 55 H N 0.716 119.986 119.070 0.334 0.000 2.840 55 H HA 0.297 4.856 4.556 0.005 0.000 0.340 55 H C -1.120 174.358 175.328 0.251 0.000 1.004 55 H CA -0.761 55.432 56.048 0.241 0.000 1.288 55 H CB 1.826 31.615 29.762 0.045 0.000 1.607 55 H HN 0.579 nan 8.280 nan 0.000 0.522 56 E N 3.054 123.422 120.200 0.280 0.000 2.360 56 E HA 0.111 4.463 4.350 0.004 0.000 0.269 56 E C -0.369 176.234 176.600 0.004 0.000 1.022 56 E CA -0.216 56.197 56.400 0.021 0.000 0.887 56 E CB 0.759 30.372 29.700 -0.145 0.000 0.990 56 E HN 0.405 nan 8.360 nan 0.000 0.426 57 Q N 2.122 121.884 119.800 -0.063 0.000 2.284 57 Q HA 0.182 4.524 4.340 0.004 0.000 0.269 57 Q C -1.209 174.725 176.000 -0.110 0.000 1.026 57 Q CA -0.415 55.328 55.803 -0.101 0.000 0.831 57 Q CB 2.083 30.719 28.738 -0.169 0.000 1.322 57 Q HN 0.559 nan 8.270 nan 0.000 0.419 58 E N 3.301 123.448 120.200 -0.089 0.000 2.152 58 E HA 0.405 4.757 4.350 0.004 0.000 0.285 58 E C -0.821 175.731 176.600 -0.081 0.000 1.043 58 E CA -0.117 56.238 56.400 -0.074 0.000 0.839 58 E CB 0.580 30.248 29.700 -0.054 0.000 1.069 58 E HN 0.447 nan 8.360 nan 0.000 0.399 59 I N 4.491 125.014 120.570 -0.079 0.000 2.418 59 I HA 0.136 4.309 4.170 0.004 0.000 0.287 59 I C -0.587 175.524 176.117 -0.011 0.000 1.008 59 I CA -0.663 60.595 61.300 -0.070 0.000 1.104 59 I CB 1.667 39.575 38.000 -0.154 0.000 1.264 59 I HN 0.610 nan 8.210 nan 0.000 0.438 60 D N 5.439 125.842 120.400 0.005 0.000 2.708 60 D HA -0.187 4.456 4.640 0.004 0.000 0.236 60 D C 1.133 177.437 176.300 0.006 0.000 1.146 60 D CA 1.618 55.627 54.000 0.016 0.000 0.662 60 D CB -0.874 39.947 40.800 0.034 0.000 1.059 60 D HN 1.149 nan 8.370 nan 0.000 0.428 61 G N -0.520 108.277 108.800 -0.005 0.000 2.184 61 G HA2 -0.379 3.584 3.960 0.004 0.000 0.264 61 G HA3 -0.379 3.584 3.960 0.004 0.000 0.264 61 G C 0.382 175.276 174.900 -0.010 0.000 0.975 61 G CA 0.660 45.755 45.100 -0.008 0.000 0.642 61 G HN 0.531 nan 8.290 nan 0.000 0.536 62 R N -0.536 119.959 120.500 -0.009 0.000 2.599 62 R HA 0.584 4.927 4.340 0.004 0.000 0.295 62 R C -0.246 176.041 176.300 -0.022 0.000 0.963 62 R CA -1.087 55.009 56.100 -0.008 0.000 0.883 62 R CB 1.692 31.998 30.300 0.010 0.000 1.171 62 R HN 0.178 nan 8.270 nan 0.000 0.450 63 I N 1.731 122.284 120.570 -0.029 0.000 2.692 63 I HA -0.001 4.171 4.170 0.004 0.000 0.284 63 I C -0.114 175.985 176.117 -0.030 0.000 1.159 63 I CA 0.778 62.050 61.300 -0.047 0.000 1.423 63 I CB 0.372 38.332 38.000 -0.067 0.000 1.380 63 I HN 0.531 nan 8.210 nan 0.000 0.580 64 D N 5.428 125.799 120.400 -0.049 0.000 2.579 64 D HA 0.337 4.979 4.640 0.004 0.000 0.257 64 D C -2.144 174.160 176.300 0.007 0.000 1.176 64 D CA -0.267 53.718 54.000 -0.024 0.000 0.914 64 D CB 1.425 42.179 40.800 -0.077 0.000 1.431 64 D HN 0.433 nan 8.370 nan 0.000 0.454 65 W N 3.237 124.377 121.300 -0.265 0.000 2.687 65 W HA 0.469 5.131 4.660 0.003 0.000 0.328 65 W C -1.531 174.495 176.519 -0.822 0.000 1.012 65 W CA -0.856 56.258 57.345 -0.384 0.000 1.262 65 W CB 0.440 29.758 29.460 -0.237 0.000 1.331 65 W HN 0.234 nan 8.180 nan 0.000 0.433 66 L N 6.588 127.574 121.223 -0.396 0.000 2.295 66 L HA 0.492 4.835 4.340 0.004 0.000 0.285 66 L C -0.614 176.033 176.870 -0.371 0.000 1.035 66 L CA -0.723 53.764 54.840 -0.589 0.000 0.806 66 L CB 0.647 42.223 42.059 -0.805 0.000 1.214 66 L HN 0.043 nan 8.230 nan 0.000 0.426 67 F N 2.765 122.772 119.950 0.095 0.000 2.508 67 F HA 0.516 5.046 4.527 0.004 0.000 0.325 67 F C -0.397 175.627 175.800 0.373 0.000 1.090 67 F CA -1.195 56.870 58.000 0.110 0.000 0.945 67 F CB 1.567 40.540 39.000 -0.045 0.000 1.156 67 F HN 0.149 nan 8.300 nan 0.000 0.463 68 F N 4.735 124.856 119.950 0.284 0.000 2.828 68 F HA 0.451 4.981 4.527 0.004 0.000 0.355 68 F C -2.680 173.163 175.800 0.072 0.000 1.200 68 F CA -2.455 55.647 58.000 0.170 0.000 1.062 68 F CB 1.902 40.971 39.000 0.116 0.000 1.351 68 F HN 0.126 nan 8.300 nan 0.000 0.504 69 P HA 0.112 nan 4.420 nan 0.000 0.247 69 P C -0.645 176.692 177.300 0.061 0.000 1.756 69 P CA -0.005 63.100 63.100 0.009 0.000 1.117 69 P CB 0.407 32.104 31.700 -0.005 0.000 1.869 70 D N 2.690 123.135 120.400 0.075 0.000 2.372 70 D HA 0.177 4.820 4.640 0.004 0.000 0.243 70 D C 0.206 176.760 176.300 0.423 0.000 1.121 70 D CA 0.610 54.748 54.000 0.230 0.000 0.898 70 D CB 0.855 41.716 40.800 0.102 0.000 1.202 70 D HN 0.404 nan 8.370 nan 0.000 0.428 71 Q N 0.843 120.931 119.800 0.480 0.000 2.756 71 Q HA 0.246 4.588 4.340 0.004 0.000 0.295 71 Q C -0.950 175.061 176.000 0.019 0.000 0.903 71 Q CA -1.019 54.927 55.803 0.238 0.000 0.768 71 Q CB 0.195 28.968 28.738 0.059 0.000 1.472 71 Q HN 0.492 nan 8.270 nan 0.000 0.416 72 C N 1.256 120.411 119.300 -0.243 0.000 2.597 72 C HA 0.140 4.603 4.460 0.004 0.000 0.412 72 C C 1.250 176.098 174.990 -0.236 0.000 1.348 72 C CA 0.064 58.871 59.018 -0.350 0.000 1.769 72 C CB -0.178 27.199 27.740 -0.606 0.000 2.641 72 C HN 0.799 nan 8.230 nan 0.000 0.612 73 R N 2.627 122.986 120.500 -0.235 0.000 2.297 73 R HA 0.069 4.411 4.340 0.004 0.000 0.197 73 R C 0.829 177.125 176.300 -0.007 0.000 0.943 73 R CA 0.204 56.213 56.100 -0.153 0.000 1.038 73 R CB -0.637 29.457 30.300 -0.343 0.000 0.957 73 R HN 0.934 nan 8.270 nan 0.000 0.484 74 H N -0.577 118.458 119.070 -0.059 0.000 2.592 74 H HA -0.159 4.400 4.556 0.004 0.000 0.323 74 H C -0.068 175.294 175.328 0.056 0.000 1.117 74 H CA 0.413 56.473 56.048 0.019 0.000 1.120 74 H CB -2.047 27.758 29.762 0.072 0.000 1.561 74 H HN 0.204 nan 8.280 nan 0.000 0.409 75 C N 1.017 120.359 119.300 0.070 0.000 2.431 75 C HA -0.099 4.364 4.460 0.004 0.000 0.397 75 C C 2.684 177.748 174.990 0.124 0.000 1.436 75 C CA 0.148 59.225 59.018 0.099 0.000 1.596 75 C CB -0.683 27.113 27.740 0.094 0.000 2.550 75 C HN 0.580 nan 8.230 nan 0.000 0.596 76 I N 2.316 122.971 120.570 0.143 0.000 2.286 76 I HA -0.160 4.013 4.170 0.004 0.000 0.248 76 I C 1.632 177.862 176.117 0.189 0.000 1.115 76 I CA 1.766 63.170 61.300 0.174 0.000 1.392 76 I CB -0.148 37.929 38.000 0.129 0.000 1.065 76 I HN 0.810 nan 8.210 nan 0.000 0.418 77 A N 1.979 124.867 122.820 0.113 0.000 2.802 77 A HA 0.433 4.755 4.320 0.004 0.000 0.344 77 A C -2.413 175.180 177.584 0.016 0.000 1.215 77 A CA -1.228 50.858 52.037 0.081 0.000 0.821 77 A CB -0.310 18.736 19.000 0.077 0.000 1.099 77 A HN -0.051 nan 8.150 nan 0.000 0.479 78 P HA 0.183 nan 4.420 nan 0.000 0.269 78 P C -2.170 175.104 177.300 -0.043 0.000 1.252 78 P CA -0.972 62.079 63.100 -0.082 0.000 0.780 78 P CB 1.128 32.698 31.700 -0.217 0.000 0.829 79 P HA -0.127 nan 4.420 nan 0.000 0.221 79 P C 1.427 178.724 177.300 -0.005 0.000 1.150 79 P CA 0.839 63.936 63.100 -0.005 0.000 0.800 79 P CB -0.312 31.387 31.700 -0.002 0.000 0.787 80 C N 0.304 119.614 119.300 0.017 0.000 2.413 80 C HA -0.061 4.401 4.460 0.004 0.000 0.276 80 C C 2.675 177.648 174.990 -0.028 0.000 1.236 80 C CA 1.006 60.049 59.018 0.041 0.000 1.735 80 C CB -1.970 25.874 27.740 0.173 0.000 2.031 80 C HN 0.146 nan 8.230 nan 0.000 0.474 81 K N 1.768 122.139 120.400 -0.049 0.000 2.057 81 K HA -0.025 4.297 4.320 0.004 0.000 0.206 81 K C 2.363 178.928 176.600 -0.058 0.000 1.050 81 K CA 1.467 57.703 56.287 -0.085 0.000 0.935 81 K CB -0.459 31.984 32.500 -0.095 0.000 0.715 81 K HN 0.534 nan 8.250 nan 0.000 0.439 82 A N 0.480 123.276 122.820 -0.040 0.000 1.940 82 A HA -0.169 4.153 4.320 0.004 0.000 0.219 82 A C 2.147 179.715 177.584 -0.026 0.000 1.176 82 A CA 2.273 54.296 52.037 -0.023 0.000 0.631 82 A CB -0.964 18.028 19.000 -0.013 0.000 0.814 82 A HN 0.435 nan 8.150 nan 0.000 0.446 83 T N -0.153 114.382 114.554 -0.032 0.000 2.770 83 T HA 0.101 4.454 4.350 0.004 0.000 0.263 83 T C 2.286 176.960 174.700 -0.043 0.000 1.039 83 T CA 1.384 63.464 62.100 -0.033 0.000 1.142 83 T CB -0.440 68.410 68.868 -0.029 0.000 0.868 83 T HN 0.588 nan 8.240 nan 0.000 0.435 84 A N 1.895 124.677 122.820 -0.064 0.000 1.940 84 A HA -0.160 4.163 4.320 0.004 0.000 0.219 84 A C 2.010 179.556 177.584 -0.062 0.000 1.176 84 A CA 1.720 53.707 52.037 -0.083 0.000 0.631 84 A CB -0.692 18.214 19.000 -0.155 0.000 0.814 84 A HN 0.327 nan 8.150 nan 0.000 0.446 85 D N -0.424 119.945 120.400 -0.051 0.000 2.265 85 D HA -0.128 4.514 4.640 0.004 0.000 0.208 85 D C 1.773 178.059 176.300 -0.023 0.000 0.977 85 D CA 0.903 54.884 54.000 -0.031 0.000 0.871 85 D CB -0.225 40.563 40.800 -0.019 0.000 0.925 85 D HN 0.329 nan 8.370 nan 0.000 0.485 86 M N -0.248 119.337 119.600 -0.024 0.000 2.460 86 M HA -0.045 4.437 4.480 0.004 0.000 0.263 86 M C 1.799 178.087 176.300 -0.019 0.000 1.071 86 M CA 0.979 56.268 55.300 -0.019 0.000 1.096 86 M CB -0.303 32.285 32.600 -0.020 0.000 1.408 86 M HN 0.116 nan 8.290 nan 0.000 0.463 87 E N -0.394 119.792 120.200 -0.024 0.000 2.228 87 E HA -0.027 4.325 4.350 0.004 0.000 0.197 87 E C -0.298 176.290 176.600 -0.020 0.000 0.909 87 E CA 0.240 56.628 56.400 -0.021 0.000 0.911 87 E CB 0.807 30.494 29.700 -0.023 0.000 0.887 87 E HN 0.160 nan 8.360 nan 0.000 0.481 88 D N -0.236 120.148 120.400 -0.027 0.000 2.591 88 D HA 0.046 4.688 4.640 0.004 0.000 0.222 88 D C -0.478 175.803 176.300 -0.031 0.000 1.360 88 D CA -0.070 53.915 54.000 -0.025 0.000 0.967 88 D CB 1.165 41.949 40.800 -0.027 0.000 1.456 88 D HN -0.019 nan 8.370 nan 0.000 0.588 89 E N 0.924 121.113 120.200 -0.019 0.000 2.478 89 E HA -0.059 4.294 4.350 0.004 0.000 0.198 89 E C 1.257 177.849 176.600 -0.013 0.000 1.046 89 E CA 0.628 57.019 56.400 -0.014 0.000 0.870 89 E CB 0.278 29.978 29.700 -0.001 0.000 0.818 89 E HN 0.430 nan 8.360 nan 0.000 0.527 90 S N -0.288 115.403 115.700 -0.015 0.000 2.556 90 S HA 0.257 4.729 4.470 0.004 0.000 0.216 90 S C 1.915 176.499 174.600 -0.026 0.000 0.970 90 S CA 0.210 58.405 58.200 -0.009 0.000 0.912 90 S CB 0.564 63.763 63.200 -0.001 0.000 0.790 90 S HN 0.217 nan 8.310 nan 0.000 0.504 91 A N 1.977 124.764 122.820 -0.056 0.000 1.873 91 A HA 0.329 4.651 4.320 0.004 0.000 0.215 91 A C 0.960 178.455 177.584 -0.148 0.000 1.186 91 A CA 0.722 52.701 52.037 -0.098 0.000 0.616 91 A CB -0.414 18.506 19.000 -0.132 0.000 0.823 91 A HN 0.612 nan 8.150 nan 0.000 0.442 92 I N 0.479 120.949 120.570 -0.166 0.000 2.382 92 I HA 0.320 4.492 4.170 0.004 0.000 0.286 92 I C -0.966 175.136 176.117 -0.024 0.000 1.002 92 I CA -0.372 60.829 61.300 -0.164 0.000 1.135 92 I CB 1.714 39.531 38.000 -0.305 0.000 1.288 92 I HN 0.134 nan 8.210 nan 0.000 0.448 93 I N 5.476 126.073 120.570 0.045 0.000 2.428 93 I HA 0.158 4.330 4.170 0.004 0.000 0.289 93 I C 0.233 176.455 176.117 0.176 0.000 1.019 93 I CA -0.208 61.149 61.300 0.095 0.000 1.351 93 I CB 0.614 38.669 38.000 0.092 0.000 1.412 93 I HN 0.570 nan 8.210 nan 0.000 0.513 94 H N 5.000 124.103 119.070 0.056 0.000 2.638 94 H HA 0.176 4.735 4.556 0.004 0.000 0.303 94 H C -1.009 174.358 175.328 0.065 0.000 1.034 94 H CA -0.905 55.186 56.048 0.072 0.000 1.225 94 H CB 0.882 30.680 29.762 0.060 0.000 1.394 94 H HN 0.566 nan 8.280 nan 0.000 0.477 95 D N 3.543 124.034 120.400 0.152 0.000 2.325 95 D HA -0.031 4.612 4.640 0.004 0.000 0.251 95 D C 0.799 177.069 176.300 -0.050 0.000 1.196 95 D CA -0.125 53.904 54.000 0.049 0.000 0.866 95 D CB 1.005 41.856 40.800 0.085 0.000 1.101 95 D HN 0.542 nan 8.370 nan 0.000 0.476 96 D N 2.886 123.240 120.400 -0.075 0.000 2.117 96 D HA -0.143 4.499 4.640 0.004 0.000 0.197 96 D C 1.821 178.086 176.300 -0.058 0.000 0.987 96 D CA 1.352 55.291 54.000 -0.102 0.000 0.829 96 D CB 0.032 40.791 40.800 -0.068 0.000 0.961 96 D HN 0.523 nan 8.370 nan 0.000 0.460 97 A N -0.591 122.215 122.820 -0.024 0.000 1.969 97 A HA -0.102 4.220 4.320 0.004 0.000 0.218 97 A C 2.190 179.772 177.584 -0.004 0.000 1.169 97 A CA 2.416 54.446 52.037 -0.012 0.000 0.635 97 A CB -0.493 18.508 19.000 0.001 0.000 0.810 97 A HN 0.408 nan 8.150 nan 0.000 0.445 98 T N -6.172 108.390 114.554 0.013 0.000 2.969 98 T HA 0.436 4.788 4.350 0.004 0.000 0.250 98 T C 1.451 176.176 174.700 0.042 0.000 1.021 98 T CA 1.077 63.197 62.100 0.034 0.000 1.003 98 T CB 0.408 69.317 68.868 0.068 0.000 1.040 98 T HN 1.652 nan 8.240 nan 0.000 0.492 99 G N 0.797 109.621 108.800 0.040 0.000 2.176 99 G HA2 -0.283 3.680 3.960 0.004 0.000 0.253 99 G HA3 -0.283 3.680 3.960 0.004 0.000 0.253 99 G C 0.440 175.481 174.900 0.235 0.000 0.979 99 G CA -0.121 45.039 45.100 0.099 0.000 0.641 99 G HN 0.978 nan 8.290 nan 0.000 0.530 100 C N 1.207 120.617 119.300 0.184 0.000 2.642 100 C HA 0.536 4.998 4.460 0.004 0.000 0.420 100 C C 1.143 176.378 174.990 0.409 0.000 1.349 100 C CA 0.061 59.222 59.018 0.238 0.000 1.821 100 C CB 0.082 27.905 27.740 0.137 0.000 2.637 100 C HN 0.656 nan 8.230 nan 0.000 0.605 101 V N 8.039 128.276 119.914 0.539 0.000 2.318 101 V HA 0.332 4.455 4.120 0.004 0.000 0.271 101 V C -0.031 176.219 176.094 0.261 0.000 1.030 101 V CA -0.296 62.180 62.300 0.294 0.000 0.844 101 V CB 0.903 32.782 31.823 0.093 0.000 1.015 101 V HN 0.738 nan 8.190 nan 0.000 0.460 102 L N 6.584 127.949 121.223 0.236 0.000 2.295 102 L HA 0.613 4.955 4.340 0.004 0.000 0.281 102 L C -0.679 176.341 176.870 0.251 0.000 1.018 102 L CA -0.036 54.932 54.840 0.214 0.000 0.841 102 L CB 0.704 42.864 42.059 0.167 0.000 1.218 102 L HN 0.374 nan 8.230 nan 0.000 0.424 103 F N 3.157 123.078 119.950 -0.048 0.000 2.467 103 F HA 0.428 4.957 4.527 0.003 0.000 0.362 103 F C 1.176 176.966 175.800 -0.017 0.000 1.090 103 F CA -0.166 57.806 58.000 -0.047 0.000 1.202 103 F CB 0.969 39.913 39.000 -0.094 0.000 1.113 103 F HN 0.622 nan 8.300 nan 0.000 0.541 104 T N 1.298 115.919 114.554 0.111 0.000 2.948 104 T HA 0.427 4.779 4.350 0.004 0.000 0.285 104 T C -2.109 172.647 174.700 0.094 0.000 1.019 104 T CA -2.217 59.937 62.100 0.091 0.000 1.013 104 T CB 1.973 70.873 68.868 0.052 0.000 1.117 104 T HN 0.206 nan 8.240 nan 0.000 0.533 105 P HA -0.010 nan 4.420 nan 0.000 0.221 105 P C 1.328 178.663 177.300 0.059 0.000 1.145 105 P CA 0.743 63.904 63.100 0.101 0.000 0.795 105 P CB 0.045 31.800 31.700 0.091 0.000 0.775 106 K N -0.593 119.827 120.400 0.034 0.000 2.360 106 K HA -0.106 4.217 4.320 0.004 0.000 0.201 106 K C 1.698 178.294 176.600 -0.007 0.000 1.046 106 K CA 1.778 58.071 56.287 0.010 0.000 0.940 106 K CB -1.091 31.408 32.500 -0.001 0.000 0.748 106 K HN 0.364 nan 8.250 nan 0.000 0.465 107 T N -0.898 113.650 114.554 -0.010 0.000 2.897 107 T HA -0.156 4.196 4.350 0.004 0.000 0.271 107 T C 1.809 176.512 174.700 0.005 0.000 1.084 107 T CA 1.085 63.168 62.100 -0.028 0.000 1.123 107 T CB -0.054 68.799 68.868 -0.024 0.000 0.865 107 T HN 0.224 nan 8.240 nan 0.000 0.496 108 K N 1.179 121.589 120.400 0.016 0.000 2.152 108 K HA -0.164 4.158 4.320 0.004 0.000 0.206 108 K C 1.058 177.660 176.600 0.003 0.000 1.048 108 K CA 1.694 57.981 56.287 0.001 0.000 0.933 108 K CB -0.159 32.343 32.500 0.004 0.000 0.721 108 K HN 0.332 nan 8.250 nan 0.000 0.447 109 D N 0.489 120.892 120.400 0.006 0.000 2.340 109 D HA 0.026 4.669 4.640 0.004 0.000 0.220 109 D C 0.146 176.453 176.300 0.011 0.000 1.039 109 D CA 0.210 54.214 54.000 0.007 0.000 0.866 109 D CB 0.110 40.911 40.800 0.003 0.000 0.913 109 D HN 0.196 nan 8.370 nan 0.000 0.523 110 L N 1.866 123.098 121.223 0.016 0.000 2.455 110 L HA 0.028 4.370 4.340 0.004 0.000 0.272 110 L C 1.973 178.875 176.870 0.054 0.000 1.174 110 L CA -0.065 54.790 54.840 0.025 0.000 0.869 110 L CB 0.825 42.901 42.059 0.028 0.000 1.130 110 L HN 0.045 nan 8.230 nan 0.000 0.474 111 E N 0.909 121.129 120.200 0.034 0.000 2.158 111 E HA -0.136 4.216 4.350 0.004 0.000 0.191 111 E C 0.135 176.757 176.600 0.037 0.000 0.982 111 E CA 0.527 56.950 56.400 0.038 0.000 0.823 111 E CB 0.192 29.900 29.700 0.014 0.000 0.766 111 E HN 0.536 nan 8.360 nan 0.000 0.468 112 D N 0.293 120.699 120.400 0.010 0.000 2.514 112 D HA 0.042 4.684 4.640 0.004 0.000 0.267 112 D C 0.162 176.435 176.300 -0.045 0.000 1.165 112 D CA -0.816 53.150 54.000 -0.056 0.000 0.958 112 D CB 0.081 40.841 40.800 -0.067 0.000 0.992 112 D HN 0.327 nan 8.370 nan 0.000 0.506 113 Y N 0.745 121.039 120.300 -0.010 0.000 2.395 113 Y HA 0.163 4.715 4.550 0.004 0.000 0.293 113 Y C 1.522 177.428 175.900 0.009 0.000 1.123 113 Y CA 0.683 58.783 58.100 -0.001 0.000 1.227 113 Y CB -0.259 38.209 38.460 0.013 0.000 1.012 113 Y HN 0.126 nan 8.280 nan 0.000 0.552 114 E N 0.717 120.458 120.200 -0.765 0.000 2.110 114 E HA -0.157 4.195 4.350 0.004 0.000 0.193 114 E C 2.210 178.718 176.600 -0.153 0.000 0.988 114 E CA 1.467 57.592 56.400 -0.458 0.000 0.804 114 E CB -0.152 29.246 29.700 -0.503 0.000 0.745 114 E HN 0.495 nan 8.360 nan 0.000 0.458 115 S N 0.274 115.891 115.700 -0.138 0.000 2.402 115 S HA -0.100 4.372 4.470 0.004 0.000 0.229 115 S C 2.152 176.734 174.600 -0.030 0.000 1.021 115 S CA 0.611 58.767 58.200 -0.073 0.000 0.974 115 S CB 0.013 63.171 63.200 -0.070 0.000 0.800 115 S HN 0.063 nan 8.310 nan 0.000 0.484 116 V N 2.100 122.013 119.914 -0.001 0.000 2.295 116 V HA -0.155 3.968 4.120 0.004 0.000 0.246 116 V C 2.034 178.176 176.094 0.079 0.000 1.049 116 V CA 1.544 63.867 62.300 0.039 0.000 1.024 116 V CB -0.611 31.242 31.823 0.050 0.000 0.648 116 V HN 0.462 nan 8.190 nan 0.000 0.447 117 I N 0.422 121.054 120.570 0.104 0.000 2.252 117 I HA -0.188 3.984 4.170 0.004 0.000 0.245 117 I C 2.465 178.592 176.117 0.017 0.000 1.102 117 I CA 1.662 63.018 61.300 0.093 0.000 1.385 117 I CB -0.459 37.624 38.000 0.138 0.000 1.064 117 I HN 0.289 nan 8.210 nan 0.000 0.414 118 S N 1.145 116.841 115.700 -0.007 0.000 2.423 118 S HA -0.061 4.411 4.470 0.004 0.000 0.231 118 S C 2.181 176.750 174.600 -0.052 0.000 1.014 118 S CA 0.982 59.157 58.200 -0.041 0.000 0.965 118 S CB -0.318 62.855 63.200 -0.045 0.000 0.785 118 S HN 0.521 nan 8.310 nan 0.000 0.495 119 A N 0.352 123.153 122.820 -0.031 0.000 2.067 119 A HA -0.019 4.304 4.320 0.004 0.000 0.219 119 A C 1.374 178.931 177.584 -0.045 0.000 1.158 119 A CA 0.443 52.460 52.037 -0.034 0.000 0.661 119 A CB -0.881 18.109 19.000 -0.016 0.000 0.801 119 A HN 0.580 nan 8.150 nan 0.000 0.452 120 C N 1.440 120.717 119.300 -0.038 0.000 2.619 120 C HA 0.401 4.864 4.460 0.004 0.000 0.389 120 C C -0.932 173.965 174.990 -0.156 0.000 1.314 120 C CA -1.459 57.532 59.018 -0.046 0.000 1.678 120 C CB -0.017 27.714 27.740 -0.015 0.000 2.398 120 C HN 0.395 nan 8.230 nan 0.000 0.582 121 P HA -0.039 nan 4.420 nan 0.000 0.226 121 P C 0.075 176.999 177.300 -0.626 0.000 1.153 121 P CA 1.437 64.237 63.100 -0.499 0.000 0.777 121 P CB -0.062 31.200 31.700 -0.730 0.000 0.794 122 Y N -1.757 118.502 120.300 -0.068 0.000 2.458 122 Y HA 0.202 4.755 4.550 0.005 0.000 0.256 122 Y C 0.554 176.407 175.900 -0.077 0.000 1.159 122 Y CA -0.611 57.484 58.100 -0.008 0.000 1.261 122 Y CB -0.637 37.876 38.460 0.087 0.000 1.119 122 Y HN -0.098 nan 8.280 nan 0.000 0.524 123 D N -0.217 120.094 120.400 -0.148 0.000 2.689 123 D HA -0.170 4.472 4.640 0.004 0.000 0.237 123 D C 0.588 176.914 176.300 0.044 0.000 1.148 123 D CA 0.600 54.502 54.000 -0.163 0.000 0.656 123 D CB -0.843 39.669 40.800 -0.480 0.000 1.050 123 D HN 0.183 nan 8.370 nan 0.000 0.426 124 V N -0.332 119.547 119.914 -0.059 0.000 2.492 124 V HA 0.161 4.284 4.120 0.004 0.000 0.241 124 V C -1.433 174.400 176.094 -0.436 0.000 1.041 124 V CA 1.139 63.221 62.300 -0.363 0.000 1.057 124 V CB -0.752 30.796 31.823 -0.460 0.000 0.711 124 V HN 0.289 nan 8.190 nan 0.000 0.468 125 P HA 0.222 nan 4.420 nan 0.000 0.269 125 P C -0.456 176.787 177.300 -0.096 0.000 1.209 125 P CA 0.421 63.331 63.100 -0.318 0.000 0.776 125 P CB 0.476 32.103 31.700 -0.122 0.000 0.876 126 R N 1.570 122.037 120.500 -0.056 0.000 2.673 126 R HA 0.416 4.758 4.340 0.004 0.000 0.281 126 R C -0.290 176.122 176.300 0.187 0.000 0.991 126 R CA -0.913 55.237 56.100 0.082 0.000 0.896 126 R CB 2.406 32.769 30.300 0.104 0.000 1.201 126 R HN 0.466 nan 8.270 nan 0.000 0.457 127 K N 1.562 122.021 120.400 0.098 0.000 2.156 127 K HA 0.305 4.627 4.320 0.004 0.000 0.271 127 K C -0.235 176.269 176.600 -0.161 0.000 0.995 127 K CA -0.539 55.726 56.287 -0.037 0.000 0.890 127 K CB 1.865 34.189 32.500 -0.293 0.000 1.073 127 K HN 0.315 nan 8.250 nan 0.000 0.454 128 V N 3.927 123.496 119.914 -0.575 0.000 2.924 128 V HA 0.088 4.210 4.120 0.004 0.000 0.305 128 V C 1.296 177.145 176.094 -0.408 0.000 1.073 128 V CA 0.898 62.692 62.300 -0.844 0.000 1.098 128 V CB 1.147 32.044 31.823 -1.544 0.000 1.000 128 V HN 1.057 nan 8.190 nan 0.000 0.484 129 A N 4.309 126.974 122.820 -0.259 0.000 1.883 129 A HA -0.141 4.182 4.320 0.004 0.000 0.217 129 A C 1.882 179.375 177.584 -0.151 0.000 1.186 129 A CA 1.712 53.659 52.037 -0.151 0.000 0.624 129 A CB -0.437 18.519 19.000 -0.074 0.000 0.822 129 A HN 1.029 nan 8.150 nan 0.000 0.444 130 E N 0.308 120.411 120.200 -0.162 0.000 2.511 130 E HA 0.026 4.378 4.350 0.004 0.000 0.196 130 E C 0.548 177.074 176.600 -0.122 0.000 1.066 130 E CA 0.961 57.291 56.400 -0.116 0.000 0.871 130 E CB -0.287 29.361 29.700 -0.087 0.000 0.863 130 E HN 0.611 nan 8.360 nan 0.000 0.520 131 S N -0.536 115.057 115.700 -0.177 0.000 2.724 131 S HA 0.285 4.758 4.470 0.004 0.000 0.278 131 S C -0.191 174.277 174.600 -0.221 0.000 1.190 131 S CA -0.728 57.380 58.200 -0.153 0.000 0.860 131 S CB 0.497 63.623 63.200 -0.124 0.000 1.206 131 S HN -0.057 nan 8.310 nan 0.000 0.507 132 N N 0.767 119.365 118.700 -0.170 0.000 2.398 132 N HA 0.167 4.909 4.740 0.004 0.000 0.188 132 N C 0.164 175.582 175.510 -0.154 0.000 1.122 132 N CA 0.080 52.997 53.050 -0.222 0.000 0.866 132 N CB -0.223 38.236 38.487 -0.046 0.000 0.970 132 N HN 0.636 nan 8.380 nan 0.000 0.462 133 Q N 0.498 120.222 119.800 -0.127 0.000 2.330 133 Q HA 0.128 4.471 4.340 0.004 0.000 0.279 133 Q C -0.531 175.529 176.000 0.101 0.000 1.024 133 Q CA 0.570 56.369 55.803 -0.007 0.000 0.900 133 Q CB 0.483 29.216 28.738 -0.008 0.000 1.221 133 Q HN 0.139 nan 8.270 nan 0.000 0.396 134 M N 2.028 121.818 119.600 0.317 0.000 2.591 134 M HA 0.763 5.246 4.480 0.004 0.000 0.306 134 M C -1.097 175.482 176.300 0.466 0.000 1.190 134 M CA -0.741 54.839 55.300 0.466 0.000 0.889 134 M CB 2.452 35.328 32.600 0.460 0.000 1.728 134 M HN 0.721 nan 8.290 nan 0.000 0.458 135 A N 2.054 124.934 122.820 0.100 0.000 2.593 135 A HA 0.988 5.310 4.320 0.004 0.000 0.290 135 A C -1.489 175.713 177.584 -0.637 0.000 1.126 135 A CA -0.667 51.161 52.037 -0.349 0.000 0.695 135 A CB 2.120 20.706 19.000 -0.691 0.000 1.290 135 A HN 0.880 nan 8.150 nan 0.000 0.414 136 K N -1.162 118.623 120.400 -1.025 0.000 2.770 136 K HA 0.485 4.808 4.320 0.004 0.000 0.289 136 K C -0.466 175.242 176.600 -1.486 0.000 1.051 136 K CA -0.437 55.170 56.287 -1.133 0.000 0.814 136 K CB 0.427 32.332 32.500 -0.993 0.000 1.512 136 K HN 1.380 nan 8.250 nan 0.000 0.368 137 C N 2.666 121.419 119.300 -0.912 0.000 2.437 137 C HA 0.046 4.508 4.460 0.004 0.000 0.399 137 C C 0.680 175.517 174.990 -0.255 0.000 1.478 137 C CA 1.046 59.787 59.018 -0.462 0.000 1.538 137 C CB -1.105 26.541 27.740 -0.155 0.000 2.506 137 C HN 0.857 nan 8.230 nan 0.000 0.603 138 D N 4.828 125.185 120.400 -0.072 0.000 2.463 138 D HA 0.031 4.673 4.640 0.004 0.000 0.224 138 D C 1.017 177.432 176.300 0.192 0.000 1.174 138 D CA -0.265 53.803 54.000 0.113 0.000 0.829 138 D CB -0.561 40.318 40.800 0.131 0.000 0.993 138 D HN 0.860 nan 8.370 nan 0.000 0.497 139 M N -0.242 119.465 119.600 0.178 0.000 2.703 139 M HA -0.310 4.172 4.480 0.004 0.000 0.186 139 M C -0.443 175.929 176.300 0.120 0.000 0.582 139 M CA 0.335 55.688 55.300 0.088 0.000 0.578 139 M CB -1.961 30.538 32.600 -0.167 0.000 2.115 139 M HN 0.381 nan 8.290 nan 0.000 0.611 140 C N -0.318 119.114 119.300 0.219 0.000 3.899 140 C HA -0.216 4.247 4.460 0.004 0.000 0.297 140 C C 1.562 176.593 174.990 0.068 0.000 1.371 140 C CA 0.478 59.592 59.018 0.160 0.000 2.088 140 C CB -2.829 24.876 27.740 -0.059 0.000 1.346 140 C HN 0.826 nan 8.230 nan 0.000 0.658 141 I N 2.807 123.453 120.570 0.126 0.000 2.194 141 I HA -0.200 3.972 4.170 0.004 0.000 0.246 141 I C 2.173 178.336 176.117 0.076 0.000 1.093 141 I CA 2.726 64.080 61.300 0.090 0.000 1.355 141 I CB -0.218 37.849 38.000 0.113 0.000 1.046 141 I HN 0.681 nan 8.210 nan 0.000 0.413 142 D N 0.221 120.697 120.400 0.126 0.000 2.117 142 D HA -0.249 4.393 4.640 0.004 0.000 0.197 142 D C 2.162 178.507 176.300 0.076 0.000 0.987 142 D CA 1.516 55.595 54.000 0.132 0.000 0.829 142 D CB -0.785 40.144 40.800 0.216 0.000 0.961 142 D HN 0.410 nan 8.370 nan 0.000 0.460 143 R N 0.422 120.919 120.500 -0.005 0.000 2.075 143 R HA 0.039 4.381 4.340 0.004 0.000 0.232 143 R C 2.714 178.918 176.300 -0.160 0.000 1.126 143 R CA 1.477 57.465 56.100 -0.188 0.000 0.963 143 R CB -0.566 29.449 30.300 -0.476 0.000 0.858 143 R HN 0.421 nan 8.270 nan 0.000 0.435 144 I N -0.986 119.495 120.570 -0.147 0.000 3.111 144 I HA -0.027 4.146 4.170 0.004 0.000 0.272 144 I C 1.298 177.403 176.117 -0.021 0.000 1.268 144 I CA 1.324 62.552 61.300 -0.119 0.000 1.467 144 I CB -0.220 37.698 38.000 -0.137 0.000 1.087 144 I HN 0.001 nan 8.210 nan 0.000 0.467 145 T N -3.225 111.325 114.554 -0.008 0.000 3.105 145 T HA 0.258 4.611 4.350 0.004 0.000 0.253 145 T C 0.816 175.519 174.700 0.005 0.000 1.047 145 T CA -0.320 61.787 62.100 0.012 0.000 0.944 145 T CB -0.307 68.577 68.868 0.027 0.000 1.016 145 T HN 0.336 nan 8.240 nan 0.000 0.544 146 N N 0.908 119.602 118.700 -0.011 0.000 2.433 146 N HA 0.284 5.027 4.740 0.004 0.000 0.270 146 N C 1.034 176.525 175.510 -0.031 0.000 1.354 146 N CA 0.411 53.456 53.050 -0.009 0.000 0.889 146 N CB 1.099 39.592 38.487 0.011 0.000 1.285 146 N HN 0.598 nan 8.380 nan 0.000 0.503 147 G N 0.932 109.710 108.800 -0.037 0.000 2.148 147 G HA2 -0.261 3.701 3.960 0.004 0.000 0.254 147 G HA3 -0.261 3.701 3.960 0.004 0.000 0.254 147 G C -0.056 174.798 174.900 -0.075 0.000 0.981 147 G CA 0.356 45.430 45.100 -0.043 0.000 0.670 147 G HN 0.282 nan 8.290 nan 0.000 0.528 148 L N -1.198 119.951 121.223 -0.122 0.000 2.286 148 L HA 0.749 5.091 4.340 0.004 0.000 0.265 148 L C 1.001 177.721 176.870 -0.251 0.000 1.012 148 L CA -1.383 53.344 54.840 -0.188 0.000 0.818 148 L CB 1.415 43.316 42.059 -0.263 0.000 1.337 148 L HN 0.062 nan 8.230 nan 0.000 0.438 149 R N 0.351 120.674 120.500 -0.295 0.000 2.607 149 R HA 0.414 4.756 4.340 0.004 0.000 0.261 149 R C -2.399 173.588 176.300 -0.523 0.000 1.051 149 R CA -1.645 54.190 56.100 -0.441 0.000 1.110 149 R CB 0.634 30.765 30.300 -0.282 0.000 1.158 149 R HN 0.272 nan 8.270 nan 0.000 0.543 150 P HA -0.079 nan 4.420 nan 0.000 0.267 150 P C -0.263 176.871 177.300 -0.276 0.000 1.200 150 P CA 0.414 63.272 63.100 -0.403 0.000 0.772 150 P CB 0.656 32.205 31.700 -0.251 0.000 0.855 151 A N 2.652 125.323 122.820 -0.248 0.000 1.908 151 A HA -0.252 4.071 4.320 0.004 0.000 0.218 151 A C 2.177 179.724 177.584 -0.061 0.000 1.181 151 A CA 2.170 54.100 52.037 -0.179 0.000 0.627 151 A CB -1.888 17.056 19.000 -0.094 0.000 0.818 151 A HN 0.774 nan 8.150 nan 0.000 0.445 152 C N -2.020 117.282 119.300 0.004 0.000 2.440 152 C HA 0.039 4.501 4.460 0.004 0.000 0.278 152 C C 2.367 177.357 174.990 -0.000 0.000 1.295 152 C CA 0.745 59.775 59.018 0.021 0.000 1.738 152 C CB -1.567 26.205 27.740 0.053 0.000 1.987 152 C HN 0.300 nan 8.230 nan 0.000 0.492 153 V N 1.795 121.708 119.914 -0.001 0.000 2.307 153 V HA -0.184 3.938 4.120 0.004 0.000 0.245 153 V C 2.928 178.990 176.094 -0.053 0.000 1.045 153 V CA 2.714 65.005 62.300 -0.015 0.000 1.024 153 V CB -1.333 30.468 31.823 -0.037 0.000 0.651 153 V HN 0.631 nan 8.190 nan 0.000 0.449 154 T N -0.775 113.722 114.554 -0.094 0.000 2.759 154 T HA -0.219 4.133 4.350 0.004 0.000 0.269 154 T C 2.087 176.748 174.700 -0.065 0.000 1.042 154 T CA 1.968 64.012 62.100 -0.094 0.000 1.140 154 T CB -0.299 68.484 68.868 -0.140 0.000 0.864 154 T HN 0.449 nan 8.240 nan 0.000 0.455 155 S N -0.361 115.306 115.700 -0.055 0.000 2.453 155 S HA -0.027 4.445 4.470 0.004 0.000 0.231 155 S C 1.179 175.757 174.600 -0.037 0.000 1.005 155 S CA 0.016 58.192 58.200 -0.040 0.000 0.949 155 S CB -0.584 62.599 63.200 -0.028 0.000 0.774 155 S HN 0.655 nan 8.310 nan 0.000 0.510 156 C N 4.178 123.456 119.300 -0.037 0.000 2.627 156 C HA 0.374 4.836 4.460 0.004 0.000 0.404 156 C C -0.468 174.501 174.990 -0.035 0.000 1.340 156 C CA -1.678 57.317 59.018 -0.038 0.000 1.758 156 C CB 0.527 28.244 27.740 -0.039 0.000 2.501 156 C HN 0.451 nan 8.230 nan 0.000 0.588 157 P HA 0.001 nan 4.420 nan 0.000 0.227 157 P C 1.018 178.305 177.300 -0.021 0.000 1.161 157 P CA 1.471 64.554 63.100 -0.028 0.000 0.788 157 P CB -0.094 31.589 31.700 -0.030 0.000 0.822 158 T N -5.384 109.156 114.554 -0.023 0.000 3.069 158 T HA 0.429 4.782 4.350 0.004 0.000 0.252 158 T C 1.391 176.083 174.700 -0.013 0.000 1.053 158 T CA 0.383 62.475 62.100 -0.013 0.000 0.964 158 T CB -0.569 68.294 68.868 -0.009 0.000 1.005 158 T HN 0.204 nan 8.240 nan 0.000 0.532 159 G N 0.940 109.728 108.800 -0.021 0.000 2.148 159 G HA2 -0.212 3.750 3.960 0.004 0.000 0.254 159 G HA3 -0.212 3.750 3.960 0.004 0.000 0.254 159 G C 1.101 175.970 174.900 -0.052 0.000 0.981 159 G CA 0.108 45.196 45.100 -0.020 0.000 0.670 159 G HN 0.989 nan 8.290 nan 0.000 0.528 160 A N -0.655 122.121 122.820 -0.072 0.000 1.902 160 A HA 0.381 4.704 4.320 0.004 0.000 0.217 160 A C 1.553 179.018 177.584 -0.198 0.000 1.181 160 A CA 1.647 53.602 52.037 -0.137 0.000 0.623 160 A CB -0.128 18.815 19.000 -0.096 0.000 0.818 160 A HN 0.484 nan 8.150 nan 0.000 0.443 161 M N 1.397 120.928 119.600 -0.114 0.000 2.188 161 M HA 0.346 4.828 4.480 0.004 0.000 0.357 161 M C -0.888 175.396 176.300 -0.026 0.000 1.204 161 M CA -0.035 55.220 55.300 -0.075 0.000 1.095 161 M CB 0.649 33.242 32.600 -0.012 0.000 1.604 161 M HN 0.285 nan 8.290 nan 0.000 0.464 162 N N 2.359 121.067 118.700 0.015 0.000 2.242 162 N HA 0.592 5.335 4.740 0.004 0.000 0.292 162 N C -1.831 173.716 175.510 0.062 0.000 1.125 162 N CA -0.396 52.685 53.050 0.052 0.000 0.783 162 N CB 3.243 41.787 38.487 0.095 0.000 1.558 162 N HN 0.534 nan 8.380 nan 0.000 0.472 163 F N 0.091 119.919 119.950 -0.203 0.000 2.591 163 F HA 0.751 5.280 4.527 0.004 0.000 0.309 163 F C -0.147 175.486 175.800 -0.278 0.000 1.098 163 F CA 0.012 57.760 58.000 -0.420 0.000 0.937 163 F CB 1.776 40.411 39.000 -0.608 0.000 1.250 163 F HN 0.627 nan 8.300 nan 0.000 0.447 164 G N 3.375 111.462 108.800 -1.188 0.000 2.364 164 G HA2 0.198 4.160 3.960 0.004 0.000 0.286 164 G HA3 0.198 4.160 3.960 0.004 0.000 0.286 164 G C -1.872 172.574 174.900 -0.756 0.000 1.241 164 G CA -0.590 44.018 45.100 -0.821 0.000 0.887 164 G HN 0.825 nan 8.290 nan 0.000 0.484 165 D N -0.360 119.796 120.400 -0.405 0.000 2.455 165 D HA 0.214 4.857 4.640 0.004 0.000 0.241 165 D C 1.770 177.926 176.300 -0.241 0.000 1.138 165 D CA -0.324 53.509 54.000 -0.278 0.000 0.877 165 D CB 0.996 41.692 40.800 -0.173 0.000 1.187 165 D HN 0.360 nan 8.370 nan 0.000 0.451 166 L N 3.639 124.749 121.223 -0.187 0.000 1.997 166 L HA -0.235 4.107 4.340 0.004 0.000 0.216 166 L C 2.120 178.933 176.870 -0.095 0.000 1.074 166 L CA 1.925 56.693 54.840 -0.120 0.000 0.763 166 L CB -1.005 41.016 42.059 -0.064 0.000 0.890 166 L HN 0.592 nan 8.230 nan 0.000 0.434 167 S N -0.597 115.051 115.700 -0.086 0.000 2.365 167 S HA -0.262 4.211 4.470 0.004 0.000 0.225 167 S C 1.795 176.343 174.600 -0.088 0.000 1.039 167 S CA 1.762 59.918 58.200 -0.073 0.000 1.033 167 S CB -0.407 62.755 63.200 -0.064 0.000 0.887 167 S HN 0.572 nan 8.310 nan 0.000 0.447 168 E N 0.279 120.417 120.200 -0.104 0.000 2.110 168 E HA -0.096 4.257 4.350 0.004 0.000 0.193 168 E C 2.113 178.645 176.600 -0.115 0.000 0.988 168 E CA 1.012 57.349 56.400 -0.106 0.000 0.804 168 E CB -0.099 29.533 29.700 -0.114 0.000 0.745 168 E HN 0.340 nan 8.360 nan 0.000 0.458 169 M N 0.395 119.923 119.600 -0.120 0.000 2.175 169 M HA -0.111 4.372 4.480 0.004 0.000 0.264 169 M C 1.893 178.118 176.300 -0.126 0.000 1.063 169 M CA 1.442 56.686 55.300 -0.094 0.000 1.119 169 M CB -0.718 31.840 32.600 -0.071 0.000 1.377 169 M HN 0.094 nan 8.290 nan 0.000 0.415 170 E N 0.409 120.548 120.200 -0.102 0.000 2.085 170 E HA -0.150 4.203 4.350 0.004 0.000 0.194 170 E C 2.091 178.602 176.600 -0.149 0.000 0.994 170 E CA 1.442 57.781 56.400 -0.102 0.000 0.801 170 E CB -0.141 29.523 29.700 -0.061 0.000 0.743 170 E HN 0.504 nan 8.360 nan 0.000 0.453 171 A N 1.159 123.898 122.820 -0.135 0.000 1.898 171 A HA -0.179 4.143 4.320 0.004 0.000 0.216 171 A C 2.129 179.595 177.584 -0.196 0.000 1.181 171 A CA 1.319 53.276 52.037 -0.134 0.000 0.620 171 A CB -0.464 18.477 19.000 -0.099 0.000 0.819 171 A HN 0.231 nan 8.150 nan 0.000 0.442 172 M N -0.325 119.131 119.600 -0.240 0.000 2.086 172 M HA -0.161 4.321 4.480 0.004 0.000 0.261 172 M C 2.337 178.228 176.300 -0.682 0.000 1.067 172 M CA 1.766 56.867 55.300 -0.332 0.000 1.116 172 M CB -0.284 32.172 32.600 -0.240 0.000 1.348 172 M HN 0.436 nan 8.290 nan 0.000 0.407 173 A N -0.546 121.706 122.820 -0.946 0.000 1.883 173 A HA -0.183 4.139 4.320 0.004 0.000 0.217 173 A C 2.159 179.435 177.584 -0.513 0.000 1.186 173 A CA 2.385 53.692 52.037 -1.218 0.000 0.624 173 A CB -1.117 17.501 19.000 -0.636 0.000 0.822 173 A HN 0.594 nan 8.150 nan 0.000 0.444 174 S N -0.509 115.012 115.700 -0.298 0.000 2.356 174 S HA -0.052 4.420 4.470 0.004 0.000 0.223 174 S C 2.316 176.840 174.600 -0.127 0.000 1.032 174 S CA 1.264 59.372 58.200 -0.154 0.000 1.005 174 S CB -0.476 62.660 63.200 -0.108 0.000 0.867 174 S HN 0.813 nan 8.310 nan 0.000 0.449 175 A N 1.546 124.276 122.820 -0.149 0.000 1.902 175 A HA -0.121 4.202 4.320 0.004 0.000 0.217 175 A C 2.048 179.590 177.584 -0.070 0.000 1.181 175 A CA 1.902 53.882 52.037 -0.095 0.000 0.623 175 A CB -0.503 18.442 19.000 -0.091 0.000 0.818 175 A HN 0.367 nan 8.150 nan 0.000 0.443 176 R N -0.420 120.011 120.500 -0.114 0.000 2.090 176 R HA -0.039 4.303 4.340 0.004 0.000 0.228 176 R C 1.863 178.186 176.300 0.039 0.000 1.110 176 R CA 1.518 57.618 56.100 -0.002 0.000 0.973 176 R CB -0.921 29.435 30.300 0.093 0.000 0.869 176 R HN 0.412 nan 8.270 nan 0.000 0.440 177 L N 0.392 121.617 121.223 0.004 0.000 2.042 177 L HA -0.004 4.338 4.340 0.004 0.000 0.210 177 L C 2.073 178.964 176.870 0.035 0.000 1.076 177 L CA 2.303 57.165 54.840 0.036 0.000 0.749 177 L CB -1.065 41.004 42.059 0.018 0.000 0.893 177 L HN 0.258 nan 8.230 nan 0.000 0.432 178 A N -0.822 122.004 122.820 0.011 0.000 1.933 178 A HA -0.231 4.092 4.320 0.004 0.000 0.218 178 A C 2.143 179.746 177.584 0.032 0.000 1.175 178 A CA 1.803 53.850 52.037 0.016 0.000 0.628 178 A CB -0.650 18.350 19.000 -0.001 0.000 0.814 178 A HN 0.645 nan 8.150 nan 0.000 0.444 179 E N -0.598 119.625 120.200 0.038 0.000 2.204 179 E HA -0.115 4.238 4.350 0.004 0.000 0.194 179 E C 1.690 178.338 176.600 0.081 0.000 0.989 179 E CA 1.372 57.804 56.400 0.052 0.000 0.824 179 E CB -0.214 29.519 29.700 0.056 0.000 0.756 179 E HN 0.950 nan 8.360 nan 0.000 0.477 180 I N -3.425 117.208 120.570 0.105 0.000 4.227 180 I HA 0.166 4.338 4.170 0.004 0.000 0.334 180 I C 1.613 177.828 176.117 0.164 0.000 1.341 180 I CA -0.318 61.086 61.300 0.174 0.000 1.123 180 I CB 0.418 38.554 38.000 0.228 0.000 1.097 180 I HN -0.237 nan 8.210 nan 0.000 0.399 181 K N 2.281 122.742 120.400 0.101 0.000 2.113 181 K HA -0.152 4.171 4.320 0.004 0.000 0.208 181 K C 2.159 178.795 176.600 0.060 0.000 1.047 181 K CA 1.900 58.236 56.287 0.081 0.000 0.928 181 K CB -0.276 32.256 32.500 0.052 0.000 0.716 181 K HN 0.583 nan 8.250 nan 0.000 0.446 182 A N 1.106 123.949 122.820 0.039 0.000 1.845 182 A HA -0.104 4.218 4.320 0.004 0.000 0.215 182 A C 2.403 179.969 177.584 -0.031 0.000 1.195 182 A CA 2.253 54.294 52.037 0.008 0.000 0.616 182 A CB -0.711 18.291 19.000 0.004 0.000 0.832 182 A HN 0.333 nan 8.150 nan 0.000 0.443 183 A N -2.123 120.658 122.820 -0.065 0.000 1.930 183 A HA 0.089 4.411 4.320 0.004 0.000 0.217 183 A C 0.695 178.028 177.584 -0.417 0.000 1.175 183 A CA 0.902 52.791 52.037 -0.247 0.000 0.627 183 A CB -0.391 18.427 19.000 -0.304 0.000 0.815 183 A HN 0.519 nan 8.150 nan 0.000 0.443 184 Y N 0.429 120.724 120.300 -0.008 0.000 2.915 184 Y HA 0.269 4.820 4.550 0.003 0.000 0.350 184 Y C 1.481 177.363 175.900 -0.030 0.000 1.061 184 Y CA -0.301 57.770 58.100 -0.049 0.000 1.179 184 Y CB 0.660 39.051 38.460 -0.115 0.000 1.180 184 Y HN 0.307 nan 8.280 nan 0.000 0.605 185 S N -1.820 113.924 115.700 0.074 0.000 2.507 185 S HA -0.126 4.347 4.470 0.004 0.000 0.235 185 S C 0.568 175.214 174.600 0.077 0.000 0.988 185 S CA 1.134 59.372 58.200 0.063 0.000 0.944 185 S CB -0.003 63.220 63.200 0.038 0.000 0.762 185 S HN 0.462 nan 8.310 nan 0.000 0.526 186 D N 1.668 122.126 120.400 0.096 0.000 2.402 186 D HA 0.473 5.115 4.640 0.004 0.000 0.216 186 D C 0.500 176.845 176.300 0.075 0.000 1.128 186 D CA 0.062 54.118 54.000 0.095 0.000 0.833 186 D CB 0.378 41.259 40.800 0.134 0.000 0.971 186 D HN 0.539 nan 8.370 nan 0.000 0.503 187 A N 1.459 124.316 122.820 0.061 0.000 2.407 187 A HA 0.494 4.816 4.320 0.004 0.000 0.248 187 A C 0.617 178.233 177.584 0.053 0.000 1.082 187 A CA 0.015 52.073 52.037 0.034 0.000 0.785 187 A CB 0.350 19.375 19.000 0.042 0.000 1.020 187 A HN 0.189 nan 8.150 nan 0.000 0.489 188 K N 0.995 121.427 120.400 0.052 0.000 2.615 188 K HA 0.639 4.962 4.320 0.004 0.000 0.291 188 K C -1.650 175.002 176.600 0.087 0.000 1.017 188 K CA -0.933 55.394 56.287 0.067 0.000 0.882 188 K CB 0.868 33.409 32.500 0.069 0.000 1.522 188 K HN 0.428 nan 8.250 nan 0.000 0.412 189 L N 0.966 122.248 121.223 0.098 0.000 2.357 189 L HA 0.407 4.749 4.340 0.004 0.000 0.273 189 L C -0.464 176.494 176.870 0.148 0.000 1.080 189 L CA -1.072 53.850 54.840 0.136 0.000 0.803 189 L CB 1.488 43.612 42.059 0.109 0.000 1.174 189 L HN 0.646 nan 8.230 nan 0.000 0.443 190 C N 1.922 121.344 119.300 0.204 0.000 2.281 190 C HA 0.139 4.601 4.460 0.004 0.000 0.336 190 C C 0.045 175.163 174.990 0.214 0.000 1.217 190 C CA -0.800 58.350 59.018 0.220 0.000 1.730 190 C CB -0.815 27.101 27.740 0.293 0.000 2.338 190 C HN 0.834 nan 8.230 nan 0.000 0.521 191 D N 3.591 124.102 120.400 0.186 0.000 2.704 191 D HA -0.154 4.488 4.640 0.004 0.000 0.232 191 D C -1.121 175.266 176.300 0.145 0.000 1.183 191 D CA 0.484 54.590 54.000 0.176 0.000 0.647 191 D CB -0.670 40.283 40.800 0.255 0.000 1.013 191 D HN 0.499 nan 8.370 nan 0.000 0.415 192 P HA -0.143 nan 4.420 nan 0.000 0.222 192 P C 0.853 178.197 177.300 0.074 0.000 1.147 192 P CA 0.949 64.103 63.100 0.091 0.000 0.790 192 P CB 0.400 32.139 31.700 0.066 0.000 0.780 193 D N -0.471 119.974 120.400 0.075 0.000 2.348 193 D HA -0.027 4.615 4.640 0.004 0.000 0.211 193 D C 1.099 177.446 176.300 0.078 0.000 0.998 193 D CA 0.705 54.743 54.000 0.064 0.000 0.873 193 D CB -0.030 40.803 40.800 0.055 0.000 0.925 193 D HN 0.266 nan 8.370 nan 0.000 0.524 194 D N 0.153 120.614 120.400 0.103 0.000 2.449 194 D HA 0.035 4.678 4.640 0.004 0.000 0.210 194 D C 0.952 177.329 176.300 0.128 0.000 1.094 194 D CA 0.214 54.285 54.000 0.118 0.000 0.846 194 D CB 1.773 42.659 40.800 0.143 0.000 1.003 194 D HN 0.114 nan 8.370 nan 0.000 0.504 195 V N -2.034 117.951 119.914 0.118 0.000 3.074 195 V HA 0.508 4.630 4.120 0.004 0.000 0.314 195 V C 0.716 176.873 176.094 0.105 0.000 1.117 195 V CA -0.947 61.414 62.300 0.103 0.000 1.014 195 V CB 2.762 34.616 31.823 0.052 0.000 1.057 195 V HN -0.306 nan 8.190 nan 0.000 0.438 196 R N 0.633 121.210 120.500 0.129 0.000 2.237 196 R HA 0.370 4.712 4.340 0.004 0.000 0.195 196 R C -0.036 176.369 176.300 0.175 0.000 0.956 196 R CA 0.342 56.535 56.100 0.156 0.000 1.029 196 R CB 0.683 31.109 30.300 0.210 0.000 0.972 196 R HN 0.614 nan 8.270 nan 0.000 0.493 197 V N 3.119 123.088 119.914 0.092 0.000 2.320 197 V HA 0.238 4.360 4.120 0.004 0.000 0.265 197 V C -0.114 175.932 176.094 -0.080 0.000 1.048 197 V CA -0.210 62.059 62.300 -0.052 0.000 0.865 197 V CB 0.953 32.613 31.823 -0.271 0.000 1.043 197 V HN 0.150 nan 8.190 nan 0.000 0.474 198 I N 5.778 126.330 120.570 -0.031 0.000 2.307 198 I HA 0.384 4.557 4.170 0.004 0.000 0.289 198 I C -0.422 175.704 176.117 0.015 0.000 1.021 198 I CA -0.117 61.227 61.300 0.074 0.000 1.224 198 I CB 0.637 38.733 38.000 0.160 0.000 1.376 198 I HN 0.355 nan 8.210 nan 0.000 0.470 199 F N 6.466 126.455 119.950 0.065 0.000 2.394 199 F HA 0.372 4.901 4.527 0.004 0.000 0.340 199 F C 0.052 175.902 175.800 0.083 0.000 1.105 199 F CA -0.692 57.297 58.000 -0.018 0.000 1.124 199 F CB 1.141 40.086 39.000 -0.092 0.000 1.145 199 F HN 0.285 nan 8.300 nan 0.000 0.505 200 L N 4.036 125.400 121.223 0.235 0.000 2.295 200 L HA 0.627 4.970 4.340 0.004 0.000 0.285 200 L C -0.062 176.827 176.870 0.031 0.000 1.035 200 L CA -0.036 54.927 54.840 0.205 0.000 0.806 200 L CB 1.011 43.271 42.059 0.335 0.000 1.214 200 L HN 0.721 nan 8.230 nan 0.000 0.426 201 T N 1.657 116.182 114.554 -0.048 0.000 2.908 201 T HA 0.735 5.088 4.350 0.004 0.000 0.290 201 T C 0.528 175.172 174.700 -0.094 0.000 1.034 201 T CA -0.238 61.702 62.100 -0.266 0.000 1.010 201 T CB 1.711 70.244 68.868 -0.559 0.000 1.068 201 T HN 0.676 nan 8.240 nan 0.000 0.481 202 A N 0.508 123.302 122.820 -0.044 0.000 2.238 202 A HA 0.321 4.644 4.320 0.004 0.000 0.210 202 A C 0.733 178.019 177.584 -0.497 0.000 1.179 202 A CA 0.229 52.057 52.037 -0.348 0.000 0.827 202 A CB -0.393 18.135 19.000 -0.786 0.000 0.856 202 A HN 0.899 nan 8.150 nan 0.000 0.488 203 H N -1.955 117.276 119.070 0.268 0.000 2.942 203 H HA 0.153 4.711 4.556 0.003 0.000 0.316 203 H C -0.815 174.657 175.328 0.240 0.000 1.323 203 H CA -1.208 54.989 56.048 0.248 0.000 1.144 203 H CB 0.193 30.088 29.762 0.222 0.000 1.866 203 H HN 0.193 nan 8.280 nan 0.000 0.545 204 N N 2.557 121.439 118.700 0.303 0.000 2.142 204 N HA -0.076 4.667 4.740 0.004 0.000 0.282 204 N C -1.794 173.855 175.510 0.232 0.000 1.342 204 N CA -0.787 52.378 53.050 0.192 0.000 0.831 204 N CB 0.336 38.898 38.487 0.125 0.000 1.083 204 N HN 0.229 nan 8.380 nan 0.000 0.492 205 P HA -0.215 nan 4.420 nan 0.000 0.218 205 P C 0.596 177.926 177.300 0.050 0.000 1.152 205 P CA 1.853 65.004 63.100 0.085 0.000 0.857 205 P CB 0.146 31.860 31.700 0.023 0.000 0.787 206 K N -1.054 119.346 120.400 0.000 0.000 2.442 206 K HA -0.004 4.318 4.320 0.004 0.000 0.198 206 K C 1.769 178.308 176.600 -0.102 0.000 1.042 206 K CA 0.628 56.856 56.287 -0.098 0.000 0.958 206 K CB -0.397 32.037 32.500 -0.111 0.000 0.766 206 K HN 0.228 nan 8.250 nan 0.000 0.474 207 L N -0.574 120.649 121.223 -0.000 0.000 2.395 207 L HA -0.085 4.258 4.340 0.004 0.000 0.218 207 L C 1.486 178.283 176.870 -0.122 0.000 1.130 207 L CA 0.782 55.571 54.840 -0.085 0.000 0.826 207 L CB -0.147 41.869 42.059 -0.071 0.000 0.941 207 L HN 0.152 nan 8.230 nan 0.000 0.451 208 Y N -1.911 118.336 120.300 -0.088 0.000 2.301 208 Y HA 0.099 4.651 4.550 0.003 0.000 0.295 208 Y C 0.863 176.717 175.900 -0.077 0.000 1.119 208 Y CA 0.295 58.377 58.100 -0.029 0.000 1.162 208 Y CB 0.248 38.673 38.460 -0.060 0.000 1.046 208 Y HN 0.104 nan 8.280 nan 0.000 0.538 209 H N -0.745 118.159 119.070 -0.277 0.000 3.140 209 H HA 0.155 4.714 4.556 0.006 0.000 0.336 209 H C 0.363 175.479 175.328 -0.352 0.000 1.142 209 H CA -1.023 54.815 56.048 -0.349 0.000 1.308 209 H CB 0.963 30.399 29.762 -0.544 0.000 1.970 209 H HN 0.213 nan 8.280 nan 0.000 0.521 210 E N 2.355 122.076 120.200 -0.798 0.000 2.267 210 E HA -0.191 4.161 4.350 0.004 0.000 0.197 210 E C -0.252 175.822 176.600 -0.877 0.000 0.998 210 E CA 1.433 57.332 56.400 -0.834 0.000 0.830 210 E CB -0.018 29.108 29.700 -0.956 0.000 0.751 210 E HN 0.502 nan 8.360 nan 0.000 0.491 211 Y N -0.249 119.553 120.300 -0.830 0.000 2.696 211 Y HA 0.535 5.086 4.550 0.002 0.000 0.260 211 Y C 1.789 177.633 175.900 -0.093 0.000 1.165 211 Y CA -0.478 57.400 58.100 -0.371 0.000 1.189 211 Y CB 0.284 38.615 38.460 -0.215 0.000 1.180 211 Y HN 0.140 nan 8.280 nan 0.000 0.538 212 A N 0.326 123.061 122.820 -0.142 0.000 1.892 212 A HA -0.048 4.275 4.320 0.004 0.000 0.218 212 A C 1.085 178.779 177.584 0.183 0.000 1.188 212 A CA 2.011 53.965 52.037 -0.138 0.000 0.631 212 A CB -0.804 17.948 19.000 -0.414 0.000 0.822 212 A HN 0.176 nan 8.150 nan 0.000 0.447 213 V N -5.200 114.812 119.914 0.164 0.000 2.960 213 V HA 0.865 4.987 4.120 0.004 0.000 0.315 213 V C 0.308 176.493 176.094 0.152 0.000 1.087 213 V CA -1.129 61.325 62.300 0.256 0.000 0.982 213 V CB 0.908 32.823 31.823 0.153 0.000 1.039 213 V HN 0.773 nan 8.190 nan 0.000 0.437 214 A N 0.000 122.872 122.820 0.087 0.000 2.254 214 A HA 0.000 4.322 4.320 0.004 0.000 0.244 214 A CA 0.000 51.936 52.037 -0.169 0.000 0.836 214 A CB 0.000 18.881 19.000 -0.199 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486