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 1xa8_1_C DATA FIRST_RESID 3 DATA SEQUENCE MVDTSGVKIH PAVDNGIKPA QPGFAGGTLH CKCSTNPVRV AVRAQTAHNH DATA SEQUENCE VCGCTKCWKP EGAIFSQVAV VGRDALEVLE GAEKLEIVNA EAPIQRHRCR DATA SEQUENCE DCGVHMYGRI ENRDHPFYGL DFVHTELSDE DGWSAPEFAA FVSSIIESGV DATA SEQUENCE DPSRMEAIRA RLRELGLEPY DALSPPLMDA IATHIAKRSG ALAA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.300 176.300 -0.001 0.000 1.140 3 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 3 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 4 V N 2.310 122.224 119.914 -0.001 0.000 2.588 4 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 4 V C -1.039 175.055 176.094 0.000 0.000 1.042 4 V CA -0.563 61.737 62.300 0.000 0.000 0.877 4 V CB 1.895 33.718 31.823 0.001 0.000 0.996 4 V HN 0.376 nan 8.190 nan 0.000 0.425 5 D N 3.489 123.889 120.400 0.001 0.000 2.443 5 D HA 0.114 4.754 4.640 -0.000 0.000 0.239 5 D C 0.402 176.703 176.300 0.002 0.000 1.136 5 D CA 0.496 54.496 54.000 0.001 0.000 0.879 5 D CB 1.958 42.758 40.800 0.001 0.000 1.195 5 D HN 0.698 nan 8.370 nan 0.000 0.443 6 T N 1.103 115.657 114.554 0.001 0.000 2.986 6 T HA 0.041 4.391 4.350 -0.000 0.000 0.264 6 T C 0.350 175.050 174.700 0.001 0.000 0.964 6 T CA -0.186 61.914 62.100 0.001 0.000 0.895 6 T CB 0.278 69.144 68.868 -0.002 0.000 1.163 6 T HN 0.274 nan 8.240 nan 0.000 0.517 7 S N 1.238 116.939 115.700 0.001 0.000 2.599 7 S HA 0.294 4.764 4.470 -0.000 0.000 0.303 7 S C 1.423 176.023 174.600 0.001 0.000 1.267 7 S CA 0.829 59.029 58.200 0.000 0.000 1.055 7 S CB 0.021 63.221 63.200 -0.000 0.000 0.790 7 S HN 0.748 nan 8.310 nan 0.000 0.500 8 G N 2.311 111.111 108.800 0.000 0.000 2.441 8 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.298 8 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.298 8 G C -0.001 174.901 174.900 0.004 0.000 0.949 8 G CA 0.193 45.293 45.100 0.000 0.000 1.072 8 G HN 0.690 nan 8.290 nan 0.000 0.512 9 V N 1.087 121.005 119.914 0.007 0.000 2.383 9 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 9 V C 0.446 176.551 176.094 0.019 0.000 1.036 9 V CA -0.445 61.865 62.300 0.017 0.000 0.889 9 V CB 1.538 33.373 31.823 0.020 0.000 0.985 9 V HN 0.327 nan 8.190 nan 0.000 0.459 10 K N 5.143 125.561 120.400 0.030 0.000 2.221 10 K HA 0.560 4.880 4.320 -0.000 0.000 0.258 10 K C -0.280 176.370 176.600 0.083 0.000 0.944 10 K CA -0.712 55.594 56.287 0.032 0.000 0.823 10 K CB 2.594 35.100 32.500 0.009 0.000 1.113 10 K HN 0.329 nan 8.250 nan 0.000 0.431 11 I N 0.160 120.783 120.570 0.088 0.000 3.523 11 I HA 0.112 4.282 4.170 -0.000 0.000 0.244 11 I C 0.459 176.714 176.117 0.230 0.000 1.110 11 I CA 0.769 62.167 61.300 0.164 0.000 1.517 11 I CB -0.139 37.836 38.000 -0.041 0.000 1.505 11 I HN 0.627 nan 8.210 nan 0.000 0.460 12 H N 0.962 120.042 119.070 0.017 0.000 3.086 12 H HA 0.195 4.751 4.556 -0.000 0.000 0.353 12 H C -2.421 172.890 175.328 -0.029 0.000 1.134 12 H CA -1.074 54.970 56.048 -0.008 0.000 1.248 12 H CB 2.899 32.656 29.762 -0.008 0.000 1.878 12 H HN -0.229 nan 8.280 nan 0.000 0.527 13 P HA -0.196 nan 4.420 nan 0.000 0.217 13 P C 1.144 178.460 177.300 0.025 0.000 1.158 13 P CA 2.825 65.820 63.100 -0.175 0.000 0.887 13 P CB -0.075 31.440 31.700 -0.309 0.000 0.792 14 A N -1.071 121.896 122.820 0.245 0.000 2.125 14 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 14 A C 1.989 179.638 177.584 0.110 0.000 1.156 14 A CA 1.982 54.136 52.037 0.194 0.000 0.671 14 A CB -1.266 17.861 19.000 0.213 0.000 0.794 14 A HN 0.265 nan 8.150 nan 0.000 0.459 15 V N -4.688 115.294 119.914 0.114 0.000 3.645 15 V HA 0.118 4.238 4.120 -0.000 0.000 0.275 15 V C 1.183 177.288 176.094 0.019 0.000 1.356 15 V CA 0.877 63.199 62.300 0.037 0.000 1.051 15 V CB -0.158 31.662 31.823 -0.005 0.000 0.828 15 V HN 0.197 nan 8.190 nan 0.000 0.441 16 D N 2.133 122.548 120.400 0.025 0.000 2.265 16 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 16 D C 1.303 177.604 176.300 0.001 0.000 0.977 16 D CA 1.367 55.370 54.000 0.006 0.000 0.871 16 D CB -0.110 40.687 40.800 -0.004 0.000 0.925 16 D HN 0.535 nan 8.370 nan 0.000 0.485 17 N N -0.199 118.504 118.700 0.005 0.000 2.238 17 N HA 0.267 5.007 4.740 -0.000 0.000 0.222 17 N C 0.441 175.953 175.510 0.004 0.000 1.133 17 N CA 0.266 53.319 53.050 0.004 0.000 0.854 17 N CB 1.702 40.192 38.487 0.005 0.000 1.041 17 N HN 0.090 nan 8.380 nan 0.000 0.510 18 G N 0.941 109.742 108.800 0.002 0.000 2.617 18 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 18 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 18 G C -0.713 174.189 174.900 0.003 0.000 1.214 18 G CA -0.997 44.103 45.100 0.000 0.000 0.796 18 G HN 0.016 nan 8.290 nan 0.000 0.654 19 I N 0.935 121.504 120.570 -0.002 0.000 2.742 19 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 19 I C 1.251 177.371 176.117 0.004 0.000 1.186 19 I CA 0.192 61.491 61.300 -0.002 0.000 1.417 19 I CB 0.219 38.217 38.000 -0.003 0.000 1.377 19 I HN 0.435 nan 8.210 nan 0.000 0.556 20 K N 8.368 128.773 120.400 0.007 0.000 2.379 20 K HA 0.228 4.548 4.320 -0.000 0.000 0.284 20 K C -2.029 174.569 176.600 -0.003 0.000 1.044 20 K CA -1.081 55.211 56.287 0.008 0.000 0.974 20 K CB 0.358 32.870 32.500 0.020 0.000 0.962 20 K HN 0.438 nan 8.250 nan 0.000 0.474 21 P HA 0.072 nan 4.420 nan 0.000 0.275 21 P C -0.898 176.377 177.300 -0.041 0.000 1.228 21 P CA -0.495 62.596 63.100 -0.015 0.000 0.786 21 P CB 1.057 32.751 31.700 -0.010 0.000 0.927 22 A N 2.416 125.207 122.820 -0.048 0.000 2.466 22 A HA 0.088 4.408 4.320 -0.000 0.000 0.238 22 A C 0.406 177.944 177.584 -0.076 0.000 1.074 22 A CA -0.127 51.854 52.037 -0.093 0.000 0.774 22 A CB -0.212 18.747 19.000 -0.069 0.000 1.015 22 A HN 0.652 nan 8.150 nan 0.000 0.498 23 Q N 1.870 121.605 119.800 -0.108 0.000 2.314 23 Q HA 0.360 4.700 4.340 -0.000 0.000 0.259 23 Q C -2.560 173.456 176.000 0.027 0.000 0.951 23 Q CA -1.979 53.810 55.803 -0.023 0.000 0.909 23 Q CB 0.889 29.636 28.738 0.015 0.000 1.236 23 Q HN 0.426 nan 8.270 nan 0.000 0.444 24 P HA 0.043 nan 4.420 nan 0.000 0.262 24 P C 0.305 177.624 177.300 0.033 0.000 1.199 24 P CA 1.094 64.208 63.100 0.023 0.000 0.763 24 P CB 0.444 32.151 31.700 0.011 0.000 0.790 25 G N 3.143 111.964 108.800 0.035 0.000 2.176 25 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 25 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 25 G C 0.187 175.094 174.900 0.010 0.000 0.979 25 G CA -0.542 44.567 45.100 0.015 0.000 0.641 25 G HN 0.544 nan 8.290 nan 0.000 0.530 26 F N 1.664 121.544 119.950 -0.117 0.000 2.512 26 F HA 0.261 4.788 4.527 0.001 0.000 0.406 26 F C 1.357 177.049 175.800 -0.181 0.000 0.990 26 F CA 1.072 58.962 58.000 -0.183 0.000 1.137 26 F CB 0.500 39.350 39.000 -0.249 0.000 0.960 26 F HN 0.357 nan 8.300 nan 0.000 0.533 27 A N 5.091 127.569 122.820 -0.570 0.000 2.460 27 A HA 0.615 4.935 4.320 -0.000 0.000 0.258 27 A C 0.932 178.240 177.584 -0.459 0.000 1.300 27 A CA 0.445 52.262 52.037 -0.367 0.000 0.913 27 A CB -0.912 17.936 19.000 -0.253 0.000 1.031 27 A HN 1.618 nan 8.150 nan 0.000 0.512 28 G N -2.249 106.022 108.800 -0.881 0.000 2.409 28 G HA2 0.484 4.444 3.960 -0.000 0.000 0.421 28 G HA3 0.484 4.444 3.960 -0.000 0.000 0.421 28 G C 0.051 174.553 174.900 -0.665 0.000 1.259 28 G CA -0.319 44.473 45.100 -0.513 0.000 1.011 28 G HN 1.863 nan 8.290 nan 0.000 0.497 29 G N -2.354 106.425 108.800 -0.035 0.000 2.435 29 G HA2 0.893 4.853 3.960 -0.000 0.000 0.296 29 G HA3 0.893 4.853 3.960 -0.000 0.000 0.296 29 G C -0.526 174.567 174.900 0.322 0.000 1.240 29 G CA 1.049 46.248 45.100 0.165 0.000 0.872 29 G HN 2.318 nan 8.290 nan 0.000 0.480 30 T N -0.808 113.951 114.554 0.342 0.000 2.916 30 T HA 0.635 4.985 4.350 -0.000 0.000 0.298 30 T C -1.558 173.264 174.700 0.202 0.000 1.031 30 T CA -0.477 61.757 62.100 0.224 0.000 0.993 30 T CB 1.393 70.346 68.868 0.141 0.000 1.045 30 T HN 0.445 nan 8.240 nan 0.000 0.454 31 L N 5.239 126.531 121.223 0.116 0.000 2.317 31 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 31 L C 0.067 176.973 176.870 0.060 0.000 1.024 31 L CA -0.348 54.505 54.840 0.022 0.000 0.810 31 L CB 1.344 43.381 42.059 -0.037 0.000 1.240 31 L HN 0.981 nan 8.230 nan 0.000 0.427 32 H N -0.090 118.996 119.070 0.027 0.000 2.821 32 H HA 0.704 5.260 4.556 0.000 0.000 0.373 32 H C -0.031 175.289 175.328 -0.013 0.000 1.165 32 H CA -1.305 54.752 56.048 0.015 0.000 1.154 32 H CB 0.946 30.724 29.762 0.026 0.000 1.765 32 H HN 0.776 nan 8.280 nan 0.000 0.549 33 C N 1.230 120.621 119.300 0.152 0.000 2.480 33 C HA 0.451 4.911 4.460 -0.000 0.000 0.344 33 C C 0.854 175.945 174.990 0.169 0.000 1.380 33 C CA -0.851 58.201 59.018 0.057 0.000 2.386 33 C CB 0.198 27.945 27.740 0.010 0.000 2.210 33 C HN 0.990 nan 8.230 nan 0.000 0.640 34 K N -0.085 120.359 120.400 0.074 0.000 2.500 34 K HA 0.208 4.528 4.320 -0.000 0.000 0.206 34 K C -0.225 176.415 176.600 0.067 0.000 1.034 34 K CA -0.240 56.108 56.287 0.101 0.000 1.179 34 K CB -0.258 32.291 32.500 0.082 0.000 0.884 34 K HN 0.636 nan 8.250 nan 0.000 0.493 35 C N 1.768 121.099 119.300 0.052 0.000 2.576 35 C HA 0.023 4.483 4.460 -0.000 0.000 0.401 35 C C 2.062 177.062 174.990 0.017 0.000 1.314 35 C CA -0.434 58.602 59.018 0.029 0.000 1.855 35 C CB 0.450 28.202 27.740 0.020 0.000 2.537 35 C HN 0.557 nan 8.230 nan 0.000 0.578 36 S N 1.481 117.187 115.700 0.010 0.000 2.447 36 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 36 S C 0.734 175.329 174.600 -0.009 0.000 1.006 36 S CA 0.922 59.121 58.200 -0.002 0.000 0.957 36 S CB -0.160 63.042 63.200 0.003 0.000 0.773 36 S HN 0.813 nan 8.310 nan 0.000 0.507 37 T N 2.033 116.586 114.554 -0.003 0.000 2.864 37 T HA 0.415 4.765 4.350 -0.000 0.000 0.299 37 T C -0.912 173.787 174.700 -0.002 0.000 1.011 37 T CA -0.594 61.503 62.100 -0.004 0.000 0.975 37 T CB -0.533 68.334 68.868 -0.001 0.000 0.962 37 T HN 0.514 nan 8.240 nan 0.000 0.448 38 N N 3.941 122.638 118.700 -0.006 0.000 2.614 38 N HA -0.115 4.625 4.740 -0.000 0.000 0.276 38 N C -2.834 172.680 175.510 0.006 0.000 1.119 38 N CA -0.279 52.770 53.050 -0.001 0.000 0.742 38 N CB -0.296 38.192 38.487 0.002 0.000 0.900 38 N HN 0.448 nan 8.380 nan 0.000 0.549 39 P HA 0.127 nan 4.420 nan 0.000 0.278 39 P C 0.041 177.366 177.300 0.041 0.000 1.238 39 P CA -0.457 62.659 63.100 0.028 0.000 0.794 39 P CB 0.760 32.480 31.700 0.032 0.000 0.955 40 V N 3.085 123.027 119.914 0.046 0.000 2.644 40 V HA 0.012 4.132 4.120 -0.000 0.000 0.305 40 V C 0.945 177.085 176.094 0.077 0.000 1.053 40 V CA 0.596 62.929 62.300 0.054 0.000 1.186 40 V CB -0.866 30.986 31.823 0.048 0.000 0.895 40 V HN 0.581 nan 8.190 nan 0.000 0.490 41 R N 3.553 124.095 120.500 0.069 0.000 2.515 41 R HA 0.655 4.995 4.340 -0.000 0.000 0.291 41 R C -2.006 174.326 176.300 0.053 0.000 1.046 41 R CA -0.484 55.663 56.100 0.078 0.000 0.914 41 R CB 1.987 32.328 30.300 0.069 0.000 1.191 41 R HN 0.533 nan 8.270 nan 0.000 0.435 42 V N 3.419 123.365 119.914 0.052 0.000 2.444 42 V HA 0.606 4.726 4.120 -0.000 0.000 0.294 42 V C -0.022 176.087 176.094 0.026 0.000 1.022 42 V CA -0.927 61.382 62.300 0.015 0.000 0.850 42 V CB 1.549 33.375 31.823 0.005 0.000 0.992 42 V HN 0.911 nan 8.190 nan 0.000 0.426 43 A N 4.557 127.381 122.820 0.006 0.000 2.320 43 A HA 0.692 5.012 4.320 -0.000 0.000 0.287 43 A C -0.309 177.289 177.584 0.024 0.000 1.181 43 A CA -0.299 51.754 52.037 0.026 0.000 0.831 43 A CB 0.656 19.660 19.000 0.006 0.000 1.102 43 A HN 0.783 nan 8.150 nan 0.000 0.513 44 V N 4.754 124.724 119.914 0.094 0.000 2.266 44 V HA 0.250 4.370 4.120 -0.000 0.000 0.271 44 V C 0.486 176.663 176.094 0.139 0.000 1.032 44 V CA -0.344 62.035 62.300 0.132 0.000 0.806 44 V CB 0.513 32.483 31.823 0.245 0.000 1.052 44 V HN 0.952 nan 8.190 nan 0.000 0.449 45 R N 2.542 123.071 120.500 0.049 0.000 2.721 45 R HA 0.686 5.026 4.340 -0.000 0.000 0.296 45 R C 0.314 176.610 176.300 -0.008 0.000 1.174 45 R CA 0.136 56.234 56.100 -0.003 0.000 1.129 45 R CB 0.711 30.995 30.300 -0.025 0.000 1.316 45 R HN 0.677 nan 8.270 nan 0.000 0.571 46 A N 0.261 123.107 122.820 0.044 0.000 2.593 46 A HA 0.403 4.723 4.320 -0.000 0.000 0.290 46 A C -1.451 176.216 177.584 0.138 0.000 1.126 46 A CA -0.838 51.226 52.037 0.044 0.000 0.695 46 A CB 1.252 20.273 19.000 0.035 0.000 1.290 46 A HN 0.148 nan 8.150 nan 0.000 0.414 47 Q N 0.834 120.716 119.800 0.136 0.000 2.352 47 Q HA 0.470 4.810 4.340 -0.000 0.000 0.260 47 Q C 0.550 176.676 176.000 0.209 0.000 0.976 47 Q CA 0.755 56.695 55.803 0.228 0.000 0.881 47 Q CB 0.504 29.341 28.738 0.165 0.000 1.235 47 Q HN 0.919 nan 8.270 nan 0.000 0.419 48 T N 0.606 115.341 114.554 0.302 0.000 2.766 48 T HA 0.715 5.065 4.350 -0.000 0.000 0.295 48 T C -0.178 174.552 174.700 0.049 0.000 1.024 48 T CA -0.335 61.871 62.100 0.176 0.000 1.018 48 T CB 1.016 69.999 68.868 0.192 0.000 1.002 48 T HN 0.742 nan 8.240 nan 0.000 0.532 49 A N -0.209 122.594 122.820 -0.027 0.000 2.515 49 A HA 0.638 4.958 4.320 -0.000 0.000 0.296 49 A C -0.099 177.407 177.584 -0.131 0.000 1.094 49 A CA -0.967 50.957 52.037 -0.189 0.000 0.718 49 A CB 0.461 19.255 19.000 -0.343 0.000 1.307 49 A HN 1.081 nan 8.150 nan 0.000 0.408 50 H N -1.015 118.133 119.070 0.130 0.000 2.791 50 H HA -0.147 4.409 4.556 -0.000 0.000 0.302 50 H C 0.195 175.647 175.328 0.206 0.000 1.198 50 H CA 0.977 57.154 56.048 0.216 0.000 1.145 50 H CB -1.589 28.342 29.762 0.282 0.000 1.385 50 H HN 0.696 nan 8.280 nan 0.000 0.409 51 N N 2.185 120.960 118.700 0.125 0.000 2.454 51 N HA 0.071 4.811 4.740 -0.000 0.000 0.254 51 N C 0.300 175.742 175.510 -0.113 0.000 1.228 51 N CA 0.583 53.620 53.050 -0.022 0.000 0.900 51 N CB 0.509 38.961 38.487 -0.058 0.000 1.089 51 N HN 0.617 nan 8.380 nan 0.000 0.449 52 H N -0.860 118.035 119.070 -0.292 0.000 3.003 52 H HA 0.371 4.927 4.556 -0.000 0.000 0.327 52 H C -0.992 174.172 175.328 -0.275 0.000 1.353 52 H CA -0.960 54.786 56.048 -0.504 0.000 1.142 52 H CB -0.163 28.891 29.762 -1.180 0.000 1.864 52 H HN 0.216 nan 8.280 nan 0.000 0.529 53 V N -0.945 118.855 119.914 -0.190 0.000 2.785 53 V HA 0.577 4.697 4.120 -0.000 0.000 0.300 53 V C 0.275 176.520 176.094 0.252 0.000 1.062 53 V CA -0.551 61.703 62.300 -0.076 0.000 1.029 53 V CB 0.922 32.641 31.823 -0.173 0.000 1.024 53 V HN 0.899 nan 8.190 nan 0.000 0.477 54 C N 3.561 123.090 119.300 0.382 0.000 2.481 54 C HA 0.787 5.247 4.460 -0.000 0.000 0.324 54 C C 1.272 176.485 174.990 0.372 0.000 1.170 54 C CA 0.351 59.656 59.018 0.478 0.000 1.361 54 C CB 0.790 28.760 27.740 0.384 0.000 1.977 54 C HN 1.298 nan 8.230 nan 0.000 0.459 55 G N 2.801 111.793 108.800 0.321 0.000 2.880 55 G HA2 0.092 4.052 3.960 -0.000 0.000 0.209 55 G HA3 0.092 4.052 3.960 -0.000 0.000 0.209 55 G C 0.771 175.645 174.900 -0.044 0.000 1.157 55 G CA 0.334 45.368 45.100 -0.110 0.000 0.779 55 G HN 0.954 nan 8.290 nan 0.000 0.539 56 C N 2.682 122.015 119.300 0.055 0.000 2.596 56 C HA 0.278 4.738 4.460 -0.000 0.000 0.414 56 C C 2.647 177.575 174.990 -0.102 0.000 1.396 56 C CA 0.733 59.699 59.018 -0.088 0.000 1.698 56 C CB -0.028 27.569 27.740 -0.238 0.000 2.572 56 C HN 0.555 nan 8.230 nan 0.000 0.604 57 T N 2.318 116.806 114.554 -0.110 0.000 2.881 57 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 57 T C 1.426 176.086 174.700 -0.067 0.000 1.068 57 T CA 1.411 63.457 62.100 -0.090 0.000 1.131 57 T CB -0.169 68.654 68.868 -0.076 0.000 0.871 57 T HN 0.878 nan 8.240 nan 0.000 0.479 58 K N 0.792 121.150 120.400 -0.071 0.000 2.365 58 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 58 K C 1.282 177.913 176.600 0.052 0.000 1.042 58 K CA 0.438 56.710 56.287 -0.026 0.000 0.987 58 K CB -0.271 32.190 32.500 -0.065 0.000 0.779 58 K HN 0.652 nan 8.250 nan 0.000 0.484 59 C N -0.665 118.652 119.300 0.029 0.000 2.366 59 C HA 0.458 4.918 4.460 -0.000 0.000 0.345 59 C C 0.038 175.046 174.990 0.030 0.000 1.209 59 C CA -1.795 57.295 59.018 0.121 0.000 2.050 59 C CB -0.385 27.440 27.740 0.141 0.000 2.359 59 C HN 0.459 nan 8.230 nan 0.000 0.527 60 W N 3.744 124.888 121.300 -0.260 0.000 2.308 60 W HA 0.447 5.107 4.660 0.001 0.000 0.324 60 W C -0.182 176.083 176.519 -0.423 0.000 1.387 60 W CA 0.269 57.272 57.345 -0.571 0.000 1.250 60 W CB 0.515 29.309 29.460 -1.110 0.000 1.257 60 W HN 0.743 nan 8.180 nan 0.000 0.554 61 K N 8.444 128.092 120.400 -1.252 0.000 2.259 61 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 61 K C -2.253 173.442 176.600 -1.509 0.000 0.936 61 K CA -1.928 53.711 56.287 -1.080 0.000 0.810 61 K CB 1.546 33.743 32.500 -0.506 0.000 1.143 61 K HN 0.233 nan 8.250 nan 0.000 0.427 62 P HA -0.042 nan 4.420 nan 0.000 0.270 62 P C -0.539 176.511 177.300 -0.417 0.000 1.223 62 P CA -0.150 62.518 63.100 -0.720 0.000 0.785 62 P CB 0.494 31.927 31.700 -0.446 0.000 0.923 63 E N 0.842 120.910 120.200 -0.219 0.000 2.614 63 E HA 0.101 4.451 4.350 -0.000 0.000 0.245 63 E C 1.369 177.882 176.600 -0.146 0.000 1.039 63 E CA 1.297 57.610 56.400 -0.146 0.000 0.948 63 E CB -0.860 28.802 29.700 -0.063 0.000 0.937 63 E HN 0.796 nan 8.360 nan 0.000 0.498 64 G N 2.644 111.356 108.800 -0.145 0.000 2.160 64 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 64 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 64 G C 0.264 175.083 174.900 -0.134 0.000 1.022 64 G CA 0.150 45.178 45.100 -0.121 0.000 0.741 64 G HN 0.717 nan 8.290 nan 0.000 0.508 65 A N -0.287 122.425 122.820 -0.181 0.000 2.305 65 A HA 0.790 5.110 4.320 -0.000 0.000 0.322 65 A C 1.404 178.926 177.584 -0.103 0.000 1.187 65 A CA -0.252 51.700 52.037 -0.141 0.000 0.825 65 A CB 0.559 19.432 19.000 -0.212 0.000 1.164 65 A HN 1.164 nan 8.150 nan 0.000 0.498 66 I N -1.425 119.127 120.570 -0.030 0.000 2.761 66 I HA 0.221 4.391 4.170 -0.000 0.000 0.261 66 I C -0.276 175.681 176.117 -0.267 0.000 1.198 66 I CA 0.516 61.747 61.300 -0.115 0.000 1.482 66 I CB -0.194 37.755 38.000 -0.086 0.000 1.100 66 I HN 0.351 nan 8.210 nan 0.000 0.445 67 F N 0.818 120.763 119.950 -0.008 0.000 2.522 67 F HA 0.527 5.054 4.527 -0.001 0.000 0.324 67 F C 0.560 176.366 175.800 0.010 0.000 1.077 67 F CA -0.866 57.140 58.000 0.009 0.000 0.944 67 F CB 1.797 40.813 39.000 0.026 0.000 1.175 67 F HN -0.218 nan 8.300 nan 0.000 0.468 68 S N 1.590 117.367 115.700 0.127 0.000 2.578 68 S HA 0.300 4.770 4.470 -0.000 0.000 0.283 68 S C -0.794 173.739 174.600 -0.113 0.000 1.195 68 S CA -0.545 57.654 58.200 -0.002 0.000 1.050 68 S CB 1.020 64.234 63.200 0.024 0.000 1.012 68 S HN 0.692 nan 8.310 nan 0.000 0.511 69 Q N 2.994 122.613 119.800 -0.302 0.000 2.325 69 Q HA 0.620 4.960 4.340 -0.000 0.000 0.262 69 Q C -1.655 174.291 176.000 -0.090 0.000 0.968 69 Q CA -0.519 55.061 55.803 -0.372 0.000 0.877 69 Q CB 1.607 29.959 28.738 -0.642 0.000 1.253 69 Q HN 0.571 nan 8.270 nan 0.000 0.448 70 V N 2.543 122.288 119.914 -0.282 0.000 2.888 70 V HA 0.925 5.045 4.120 -0.000 0.000 0.309 70 V C -1.496 174.410 176.094 -0.315 0.000 1.114 70 V CA -0.184 61.953 62.300 -0.271 0.000 0.940 70 V CB 1.960 33.695 31.823 -0.147 0.000 1.021 70 V HN 0.907 nan 8.190 nan 0.000 0.426 71 A N 4.437 127.153 122.820 -0.174 0.000 2.507 71 A HA 0.982 5.302 4.320 -0.000 0.000 0.284 71 A C -1.374 176.145 177.584 -0.109 0.000 1.281 71 A CA -0.502 51.486 52.037 -0.082 0.000 0.744 71 A CB 2.025 20.974 19.000 -0.085 0.000 1.332 71 A HN 1.470 nan 8.150 nan 0.000 0.454 72 V N -0.503 119.345 119.914 -0.110 0.000 2.760 72 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 72 V C -1.314 174.715 176.094 -0.109 0.000 1.077 72 V CA -0.438 61.712 62.300 -0.251 0.000 0.910 72 V CB 1.674 33.321 31.823 -0.293 0.000 1.008 72 V HN 1.175 nan 8.190 nan 0.000 0.424 73 V N 4.956 124.800 119.914 -0.116 0.000 2.962 73 V HA 0.828 4.948 4.120 -0.000 0.000 0.313 73 V C 0.635 176.693 176.094 -0.060 0.000 1.099 73 V CA 0.115 62.390 62.300 -0.042 0.000 0.971 73 V CB 2.175 34.003 31.823 0.008 0.000 1.028 73 V HN 1.169 nan 8.190 nan 0.000 0.430 74 G N 3.587 112.365 108.800 -0.037 0.000 2.224 74 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.239 74 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.239 74 G C 0.758 175.614 174.900 -0.074 0.000 1.240 74 G CA 0.419 45.487 45.100 -0.052 0.000 0.896 74 G HN 0.962 nan 8.290 nan 0.000 0.496 75 R N 1.635 122.073 120.500 -0.104 0.000 2.235 75 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 75 R C 0.863 177.093 176.300 -0.116 0.000 1.059 75 R CA 1.603 57.629 56.100 -0.123 0.000 0.997 75 R CB -0.012 30.197 30.300 -0.152 0.000 0.884 75 R HN 0.652 nan 8.270 nan 0.000 0.462 76 D N -0.845 119.500 120.400 -0.092 0.000 2.340 76 D HA 0.077 4.717 4.640 -0.000 0.000 0.217 76 D C 1.197 177.460 176.300 -0.061 0.000 1.081 76 D CA 0.406 54.360 54.000 -0.076 0.000 0.842 76 D CB 0.552 41.317 40.800 -0.059 0.000 0.934 76 D HN 0.200 nan 8.370 nan 0.000 0.511 77 A N 0.299 123.085 122.820 -0.055 0.000 2.021 77 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 77 A C 1.004 178.556 177.584 -0.053 0.000 1.163 77 A CA 0.164 52.178 52.037 -0.038 0.000 0.676 77 A CB -0.430 18.565 19.000 -0.009 0.000 0.818 77 A HN 0.371 nan 8.150 nan 0.000 0.453 78 L N -0.598 120.569 121.223 -0.094 0.000 2.375 78 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 78 L C -0.377 176.385 176.870 -0.178 0.000 1.107 78 L CA -0.467 54.287 54.840 -0.144 0.000 0.806 78 L CB 0.738 42.673 42.059 -0.206 0.000 1.146 78 L HN 0.298 nan 8.230 nan 0.000 0.447 79 E N 2.768 122.867 120.200 -0.169 0.000 2.343 79 E HA 0.340 4.690 4.350 -0.000 0.000 0.288 79 E C -1.792 174.738 176.600 -0.117 0.000 0.907 79 E CA -0.715 55.601 56.400 -0.139 0.000 0.792 79 E CB 1.915 31.567 29.700 -0.081 0.000 1.275 79 E HN 0.602 nan 8.360 nan 0.000 0.402 80 V N 6.829 126.672 119.914 -0.118 0.000 2.403 80 V HA 0.026 4.146 4.120 -0.000 0.000 0.265 80 V C 1.408 177.491 176.094 -0.018 0.000 1.034 80 V CA 0.405 62.674 62.300 -0.050 0.000 1.036 80 V CB 0.215 32.031 31.823 -0.012 0.000 1.032 80 V HN 0.785 nan 8.190 nan 0.000 0.478 81 L N 2.755 123.976 121.223 -0.004 0.000 2.013 81 L HA 0.180 4.520 4.340 -0.000 0.000 0.204 81 L C 1.309 178.186 176.870 0.012 0.000 1.081 81 L CA 1.168 56.010 54.840 0.004 0.000 0.751 81 L CB 0.071 42.136 42.059 0.011 0.000 0.901 81 L HN 0.631 nan 8.230 nan 0.000 0.440 82 E N -1.060 119.153 120.200 0.021 0.000 2.235 82 E HA 0.358 4.708 4.350 -0.000 0.000 0.265 82 E C 0.031 176.649 176.600 0.030 0.000 0.940 82 E CA 0.143 56.556 56.400 0.022 0.000 0.819 82 E CB 1.758 31.470 29.700 0.021 0.000 1.206 82 E HN 0.310 nan 8.360 nan 0.000 0.409 83 G N 1.966 110.782 108.800 0.027 0.000 2.141 83 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.242 83 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.242 83 G C 0.882 175.805 174.900 0.039 0.000 0.982 83 G CA 0.711 45.830 45.100 0.031 0.000 0.662 83 G HN 0.781 nan 8.290 nan 0.000 0.527 84 A N 1.466 124.310 122.820 0.041 0.000 1.859 84 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 84 A C 2.334 179.947 177.584 0.048 0.000 1.242 84 A CA 2.816 54.884 52.037 0.051 0.000 0.661 84 A CB -0.671 18.354 19.000 0.041 0.000 0.842 84 A HN 1.414 nan 8.150 nan 0.000 0.455 85 E N 0.604 120.824 120.200 0.034 0.000 2.279 85 E HA -0.299 4.051 4.350 -0.000 0.000 0.205 85 E C 1.451 178.064 176.600 0.022 0.000 1.028 85 E CA 2.008 58.423 56.400 0.026 0.000 0.830 85 E CB -0.585 29.126 29.700 0.019 0.000 0.736 85 E HN 0.764 nan 8.360 nan 0.000 0.478 86 K N 0.270 120.683 120.400 0.023 0.000 2.459 86 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 86 K C 0.786 177.393 176.600 0.012 0.000 1.030 86 K CA -0.040 56.256 56.287 0.015 0.000 1.026 86 K CB 0.145 32.654 32.500 0.015 0.000 0.809 86 K HN 0.116 nan 8.250 nan 0.000 0.504 87 L N 1.946 123.185 121.223 0.026 0.000 2.399 87 L HA 0.164 4.504 4.340 -0.000 0.000 0.266 87 L C 0.027 176.896 176.870 -0.002 0.000 1.114 87 L CA -0.196 54.658 54.840 0.024 0.000 0.804 87 L CB 0.864 42.973 42.059 0.083 0.000 1.146 87 L HN 0.193 nan 8.230 nan 0.000 0.451 88 E N 1.599 121.765 120.200 -0.056 0.000 2.375 88 E HA 0.462 4.812 4.350 -0.000 0.000 0.280 88 E C -1.616 174.839 176.600 -0.241 0.000 0.972 88 E CA -0.929 55.405 56.400 -0.109 0.000 0.782 88 E CB 1.611 31.263 29.700 -0.079 0.000 1.229 88 E HN 0.197 nan 8.360 nan 0.000 0.439 89 I N 2.498 122.885 120.570 -0.305 0.000 2.395 89 I HA 0.070 4.240 4.170 -0.000 0.000 0.289 89 I C 1.094 177.045 176.117 -0.276 0.000 1.023 89 I CA -0.300 60.736 61.300 -0.442 0.000 1.350 89 I CB 1.554 39.284 38.000 -0.451 0.000 1.409 89 I HN 0.615 nan 8.210 nan 0.000 0.507 90 V N 4.033 123.777 119.914 -0.283 0.000 2.548 90 V HA -0.044 4.076 4.120 -0.000 0.000 0.249 90 V C 0.684 176.701 176.094 -0.129 0.000 1.055 90 V CA 1.278 63.471 62.300 -0.179 0.000 1.065 90 V CB -0.787 30.930 31.823 -0.178 0.000 0.681 90 V HN 0.877 nan 8.190 nan 0.000 0.462 91 N N -1.089 117.525 118.700 -0.145 0.000 2.616 91 N HA 0.384 5.124 4.740 -0.000 0.000 0.281 91 N C 0.215 175.663 175.510 -0.103 0.000 1.145 91 N CA 0.350 53.340 53.050 -0.100 0.000 0.919 91 N CB 1.828 40.270 38.487 -0.075 0.000 1.509 91 N HN 0.025 nan 8.380 nan 0.000 0.537 92 A N 2.296 125.066 122.820 -0.084 0.000 2.121 92 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 92 A C 1.396 178.959 177.584 -0.035 0.000 1.154 92 A CA 1.154 53.152 52.037 -0.065 0.000 0.679 92 A CB 0.009 18.980 19.000 -0.049 0.000 0.795 92 A HN 0.613 nan 8.150 nan 0.000 0.458 93 E N -0.434 119.746 120.200 -0.032 0.000 2.474 93 E HA 0.358 4.708 4.350 -0.000 0.000 0.194 93 E C 0.610 177.203 176.600 -0.011 0.000 1.041 93 E CA 0.487 56.878 56.400 -0.015 0.000 0.874 93 E CB 0.063 29.753 29.700 -0.016 0.000 0.914 93 E HN 0.529 nan 8.360 nan 0.000 0.498 94 A N 0.873 123.677 122.820 -0.026 0.000 2.340 94 A HA 0.398 4.718 4.320 -0.000 0.000 0.268 94 A C -1.648 175.934 177.584 -0.003 0.000 1.100 94 A CA -1.129 50.893 52.037 -0.025 0.000 0.803 94 A CB 0.345 19.311 19.000 -0.056 0.000 1.043 94 A HN -0.017 nan 8.150 nan 0.000 0.488 95 P HA 0.025 nan 4.420 nan 0.000 0.222 95 P C -0.019 177.281 177.300 0.001 0.000 1.153 95 P CA 0.887 64.035 63.100 0.080 0.000 0.798 95 P CB 0.025 31.845 31.700 0.200 0.000 0.796 96 I N 0.579 121.114 120.570 -0.058 0.000 2.297 96 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 96 I C 0.378 176.445 176.117 -0.083 0.000 1.033 96 I CA -0.366 60.868 61.300 -0.110 0.000 1.253 96 I CB 0.608 38.451 38.000 -0.261 0.000 1.396 96 I HN -0.203 nan 8.210 nan 0.000 0.476 97 Q N 6.643 126.421 119.800 -0.036 0.000 2.344 97 Q HA 0.256 4.596 4.340 -0.000 0.000 0.253 97 Q C -0.415 175.517 176.000 -0.114 0.000 1.050 97 Q CA -0.357 55.394 55.803 -0.087 0.000 0.912 97 Q CB 0.652 29.365 28.738 -0.042 0.000 1.258 97 Q HN 0.458 nan 8.270 nan 0.000 0.443 98 R N 2.013 122.373 120.500 -0.233 0.000 2.401 98 R HA 0.122 4.462 4.340 -0.000 0.000 0.299 98 R C -0.389 175.595 176.300 -0.526 0.000 1.064 98 R CA 0.037 55.936 56.100 -0.336 0.000 1.000 98 R CB 0.546 30.587 30.300 -0.433 0.000 0.973 98 R HN 0.522 nan 8.270 nan 0.000 0.438 99 H N 4.508 123.246 119.070 -0.554 0.000 2.673 99 H HA 0.186 4.741 4.556 -0.000 0.000 0.293 99 H C -0.134 174.945 175.328 -0.416 0.000 1.065 99 H CA -0.611 55.105 56.048 -0.553 0.000 1.236 99 H CB 0.949 30.144 29.762 -0.945 0.000 1.389 99 H HN 0.514 nan 8.280 nan 0.000 0.481 100 R N 0.931 121.275 120.500 -0.259 0.000 2.828 100 R HA 0.443 4.783 4.340 -0.000 0.000 0.264 100 R C -0.485 175.762 176.300 -0.088 0.000 1.022 100 R CA -0.785 55.221 56.100 -0.157 0.000 1.021 100 R CB 0.796 31.032 30.300 -0.107 0.000 1.163 100 R HN 0.332 nan 8.270 nan 0.000 0.494 101 C N 2.667 121.926 119.300 -0.067 0.000 2.627 101 C HA 0.150 4.610 4.460 -0.000 0.000 0.404 101 C C 1.899 176.870 174.990 -0.031 0.000 1.340 101 C CA -0.224 58.770 59.018 -0.040 0.000 1.758 101 C CB -0.580 27.136 27.740 -0.041 0.000 2.501 101 C HN 1.053 nan 8.230 nan 0.000 0.588 102 R N 2.050 122.537 120.500 -0.022 0.000 2.139 102 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 102 R C 1.272 177.567 176.300 -0.008 0.000 1.145 102 R CA 2.269 58.360 56.100 -0.016 0.000 0.976 102 R CB 0.101 30.393 30.300 -0.012 0.000 0.866 102 R HN 0.800 nan 8.270 nan 0.000 0.449 103 D N -1.380 119.017 120.400 -0.006 0.000 2.414 103 D HA -0.046 4.594 4.640 -0.000 0.000 0.237 103 D C 1.816 178.118 176.300 0.005 0.000 0.975 103 D CA 1.116 55.116 54.000 0.001 0.000 0.917 103 D CB -0.124 40.678 40.800 0.003 0.000 1.061 103 D HN 0.419 nan 8.370 nan 0.000 0.480 104 C N -0.579 118.721 119.300 -0.000 0.000 2.780 104 C HA 0.609 5.069 4.460 -0.000 0.000 0.267 104 C C 1.880 176.872 174.990 0.003 0.000 1.266 104 C CA 0.346 59.368 59.018 0.007 0.000 1.709 104 C CB -0.080 27.665 27.740 0.007 0.000 1.975 104 C HN 0.408 nan 8.230 nan 0.000 0.582 105 G N 1.308 110.098 108.800 -0.018 0.000 2.166 105 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 105 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 105 G C 0.042 174.888 174.900 -0.089 0.000 0.986 105 G CA 0.410 45.506 45.100 -0.006 0.000 0.683 105 G HN 0.798 nan 8.290 nan 0.000 0.527 106 V N 1.069 120.813 119.914 -0.283 0.000 2.763 106 V HA 0.163 4.283 4.120 -0.000 0.000 0.306 106 V C 1.054 176.827 176.094 -0.534 0.000 1.059 106 V CA -0.074 61.718 62.300 -0.847 0.000 1.138 106 V CB 0.608 32.010 31.823 -0.703 0.000 0.940 106 V HN 0.431 nan 8.190 nan 0.000 0.489 107 H N 5.113 123.643 119.070 -0.901 0.000 2.580 107 H HA 0.210 4.766 4.556 0.000 0.000 0.322 107 H C 0.373 175.578 175.328 -0.205 0.000 1.082 107 H CA -0.927 54.913 56.048 -0.345 0.000 1.383 107 H CB 1.286 31.001 29.762 -0.077 0.000 1.450 107 H HN 0.515 nan 8.280 nan 0.000 0.505 108 M N 2.738 122.341 119.600 0.005 0.000 2.552 108 M HA 0.046 4.526 4.480 -0.000 0.000 0.264 108 M C -0.200 176.258 176.300 0.264 0.000 1.159 108 M CA 0.915 56.271 55.300 0.093 0.000 1.176 108 M CB -0.102 32.566 32.600 0.115 0.000 1.327 108 M HN 0.587 nan 8.290 nan 0.000 0.481 109 Y N -2.579 117.749 120.300 0.048 0.000 2.604 109 Y HA 0.697 5.247 4.550 -0.000 0.000 0.331 109 Y C -0.442 175.518 175.900 0.100 0.000 1.158 109 Y CA -1.902 56.223 58.100 0.042 0.000 1.056 109 Y CB 0.472 38.919 38.460 -0.023 0.000 1.330 109 Y HN -0.036 nan 8.280 nan 0.000 0.457 110 G N 2.187 111.117 108.800 0.216 0.000 2.372 110 G HA2 0.619 4.579 3.960 -0.000 0.000 0.323 110 G HA3 0.619 4.579 3.960 -0.000 0.000 0.323 110 G C -1.595 173.472 174.900 0.277 0.000 1.152 110 G CA -1.155 44.037 45.100 0.153 0.000 0.906 110 G HN 0.884 nan 8.290 nan 0.000 0.460 111 R N 2.023 122.651 120.500 0.213 0.000 2.621 111 R HA 0.589 4.929 4.340 -0.000 0.000 0.292 111 R C -1.317 175.073 176.300 0.151 0.000 0.969 111 R CA -0.838 55.395 56.100 0.221 0.000 0.887 111 R CB 1.465 31.911 30.300 0.244 0.000 1.180 111 R HN 0.343 nan 8.270 nan 0.000 0.450 112 I N 3.720 124.376 120.570 0.143 0.000 2.307 112 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 112 I C 0.579 176.853 176.117 0.262 0.000 1.021 112 I CA -0.025 61.347 61.300 0.119 0.000 1.224 112 I CB 1.766 39.789 38.000 0.038 0.000 1.376 112 I HN 0.737 nan 8.210 nan 0.000 0.470 113 E N 2.934 123.264 120.200 0.217 0.000 2.190 113 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 113 E C 0.645 177.357 176.600 0.186 0.000 0.978 113 E CA 0.560 57.099 56.400 0.232 0.000 0.839 113 E CB 0.063 29.851 29.700 0.147 0.000 0.787 113 E HN 0.396 nan 8.360 nan 0.000 0.473 114 N N 1.213 119.995 118.700 0.137 0.000 2.431 114 N HA -0.023 4.717 4.740 -0.000 0.000 0.265 114 N C 0.634 176.061 175.510 -0.138 0.000 1.184 114 N CA 0.166 53.241 53.050 0.041 0.000 0.943 114 N CB 0.547 39.112 38.487 0.130 0.000 1.080 114 N HN 0.045 nan 8.380 nan 0.000 0.477 115 R N 2.498 122.732 120.500 -0.443 0.000 2.280 115 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 115 R C -0.220 175.876 176.300 -0.341 0.000 1.043 115 R CA 0.847 56.368 56.100 -0.966 0.000 1.006 115 R CB 0.341 30.198 30.300 -0.738 0.000 0.885 115 R HN 0.532 nan 8.270 nan 0.000 0.467 116 D N -0.708 119.648 120.400 -0.072 0.000 2.363 116 D HA -0.036 4.604 4.640 -0.000 0.000 0.214 116 D C -0.296 176.166 176.300 0.270 0.000 1.093 116 D CA 0.187 54.245 54.000 0.096 0.000 0.837 116 D CB 0.137 40.964 40.800 0.045 0.000 0.948 116 D HN 0.231 nan 8.370 nan 0.000 0.507 117 H N 1.829 120.986 119.070 0.145 0.000 2.502 117 H HA 0.130 4.686 4.556 -0.000 0.000 0.327 117 H C -1.641 173.705 175.328 0.031 0.000 1.099 117 H CA -1.779 54.368 56.048 0.165 0.000 1.323 117 H CB 2.054 31.932 29.762 0.194 0.000 1.450 117 H HN -0.252 nan 8.280 nan 0.000 0.502 118 P HA -0.158 nan 4.420 nan 0.000 0.218 118 P C 0.571 177.698 177.300 -0.289 0.000 1.146 118 P CA 1.319 64.109 63.100 -0.517 0.000 0.820 118 P CB -0.049 31.415 31.700 -0.393 0.000 0.778 119 F N -3.711 116.493 119.950 0.424 0.000 2.664 119 F HA 0.196 4.723 4.527 -0.000 0.000 0.303 119 F C 1.082 176.963 175.800 0.136 0.000 1.092 119 F CA -0.902 57.234 58.000 0.226 0.000 1.305 119 F CB -0.711 38.493 39.000 0.339 0.000 1.054 119 F HN -0.203 nan 8.300 nan 0.000 0.565 120 Y N 1.237 121.638 120.300 0.169 0.000 2.811 120 Y HA 0.291 4.841 4.550 -0.000 0.000 0.334 120 Y C 1.339 177.282 175.900 0.073 0.000 1.247 120 Y CA 0.889 59.050 58.100 0.103 0.000 1.526 120 Y CB 0.471 38.992 38.460 0.103 0.000 1.284 120 Y HN 0.348 nan 8.280 nan 0.000 0.586 121 G N 4.155 112.567 108.800 -0.647 0.000 2.195 121 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 121 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 121 G C -0.486 174.301 174.900 -0.189 0.000 0.984 121 G CA 0.125 44.970 45.100 -0.426 0.000 0.633 121 G HN 0.671 nan 8.290 nan 0.000 0.525 122 L N 1.722 122.888 121.223 -0.095 0.000 2.349 122 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 122 L C -0.827 175.991 176.870 -0.087 0.000 0.996 122 L CA -1.111 53.684 54.840 -0.076 0.000 0.825 122 L CB 1.640 43.684 42.059 -0.025 0.000 1.243 122 L HN -0.010 nan 8.230 nan 0.000 0.412 123 D N 2.239 122.583 120.400 -0.094 0.000 2.294 123 D HA 0.402 5.042 4.640 -0.000 0.000 0.250 123 D C -0.687 175.554 176.300 -0.098 0.000 1.058 123 D CA -0.014 54.000 54.000 0.024 0.000 0.950 123 D CB 1.650 42.488 40.800 0.062 0.000 1.158 123 D HN 0.085 nan 8.370 nan 0.000 0.453 124 F N 0.387 120.339 119.950 0.004 0.000 2.415 124 F HA 0.323 4.850 4.527 -0.000 0.000 0.348 124 F C 0.472 176.202 175.800 -0.116 0.000 1.119 124 F CA -0.923 57.035 58.000 -0.070 0.000 1.069 124 F CB 1.484 40.423 39.000 -0.102 0.000 1.124 124 F HN -0.038 nan 8.300 nan 0.000 0.472 125 V N 0.156 120.025 119.914 -0.076 0.000 2.656 125 V HA 0.470 4.590 4.120 -0.000 0.000 0.307 125 V C -0.637 175.272 176.094 -0.308 0.000 1.051 125 V CA -0.839 61.369 62.300 -0.154 0.000 0.893 125 V CB 1.626 33.379 31.823 -0.117 0.000 0.999 125 V HN 0.663 nan 8.190 nan 0.000 0.426 126 H N 3.901 122.954 119.070 -0.030 0.000 2.872 126 H HA 0.228 4.783 4.556 -0.000 0.000 0.273 126 H C 1.342 176.562 175.328 -0.180 0.000 1.205 126 H CA 0.592 56.621 56.048 -0.031 0.000 1.342 126 H CB 1.367 31.223 29.762 0.156 0.000 1.469 126 H HN 1.020 nan 8.280 nan 0.000 0.487 127 T N -0.206 114.189 114.554 -0.266 0.000 3.035 127 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 127 T C 1.307 175.755 174.700 -0.420 0.000 1.109 127 T CA 0.638 62.352 62.100 -0.642 0.000 1.119 127 T CB -0.011 68.142 68.868 -1.192 0.000 0.900 127 T HN 0.551 nan 8.240 nan 0.000 0.503 128 E N 1.662 121.782 120.200 -0.133 0.000 2.401 128 E HA -0.007 4.343 4.350 -0.000 0.000 0.199 128 E C 1.593 178.176 176.600 -0.027 0.000 1.023 128 E CA 0.626 57.022 56.400 -0.008 0.000 0.859 128 E CB -0.765 29.017 29.700 0.137 0.000 0.780 128 E HN 0.506 nan 8.360 nan 0.000 0.523 129 L N 0.481 121.646 121.223 -0.097 0.000 2.599 129 L HA 0.119 4.459 4.340 -0.000 0.000 0.230 129 L C 0.915 177.625 176.870 -0.268 0.000 1.141 129 L CA -0.201 54.509 54.840 -0.215 0.000 0.877 129 L CB 0.183 42.120 42.059 -0.204 0.000 1.009 129 L HN -0.020 nan 8.230 nan 0.000 0.447 130 S N -0.595 115.037 115.700 -0.114 0.000 2.525 130 S HA 0.194 4.664 4.470 -0.000 0.000 0.290 130 S C 0.605 175.308 174.600 0.172 0.000 1.152 130 S CA -0.744 57.514 58.200 0.095 0.000 1.072 130 S CB 1.174 64.565 63.200 0.319 0.000 1.027 130 S HN 0.130 nan 8.310 nan 0.000 0.500 131 D N 2.303 122.841 120.400 0.230 0.000 2.323 131 D HA 0.031 4.671 4.640 -0.000 0.000 0.209 131 D C 0.051 176.480 176.300 0.216 0.000 0.973 131 D CA 0.599 54.726 54.000 0.212 0.000 0.874 131 D CB 0.214 41.144 40.800 0.217 0.000 0.930 131 D HN 0.726 nan 8.370 nan 0.000 0.521 132 E N 1.545 121.918 120.200 0.287 0.000 2.283 132 E HA 0.262 4.612 4.350 -0.000 0.000 0.278 132 E C -0.479 176.315 176.600 0.323 0.000 1.027 132 E CA -0.578 55.989 56.400 0.278 0.000 0.843 132 E CB 1.072 30.941 29.700 0.282 0.000 1.062 132 E HN -0.123 nan 8.360 nan 0.000 0.401 133 D N 1.015 121.527 120.400 0.187 0.000 2.294 133 D HA 0.421 5.061 4.640 -0.000 0.000 0.250 133 D C 0.930 177.166 176.300 -0.107 0.000 1.058 133 D CA 0.053 54.117 54.000 0.107 0.000 0.950 133 D CB 1.560 42.405 40.800 0.074 0.000 1.158 133 D HN 0.740 nan 8.370 nan 0.000 0.453 134 G N 0.237 108.862 108.800 -0.291 0.000 2.183 134 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.168 134 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.168 134 G C -0.313 173.870 174.900 -1.196 0.000 1.008 134 G CA -0.794 43.958 45.100 -0.581 0.000 0.677 134 G HN 0.370 nan 8.290 nan 0.000 0.498 135 W N 1.448 122.206 121.300 -0.902 0.000 2.148 135 W HA 0.545 5.205 4.660 -0.000 0.000 0.347 135 W C 1.318 177.615 176.519 -0.369 0.000 1.288 135 W CA 0.509 57.446 57.345 -0.680 0.000 1.252 135 W CB 0.470 29.718 29.460 -0.354 0.000 1.156 135 W HN 0.134 nan 8.180 nan 0.000 0.580 136 S N 1.670 117.386 115.700 0.027 0.000 2.626 136 S HA 0.213 4.683 4.470 -0.000 0.000 0.303 136 S C 0.281 174.891 174.600 0.017 0.000 1.256 136 S CA -0.283 57.926 58.200 0.014 0.000 1.069 136 S CB -0.301 62.917 63.200 0.031 0.000 0.807 136 S HN 0.504 nan 8.310 nan 0.000 0.500 137 A N 7.133 129.952 122.820 -0.002 0.000 2.445 137 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 137 A C -2.306 175.272 177.584 -0.010 0.000 1.075 137 A CA -1.235 50.800 52.037 -0.004 0.000 0.777 137 A CB -0.244 18.756 19.000 -0.001 0.000 1.013 137 A HN 0.583 nan 8.150 nan 0.000 0.493 138 P HA 0.252 nan 4.420 nan 0.000 0.271 138 P C -0.171 177.114 177.300 -0.025 0.000 1.216 138 P CA 0.145 63.203 63.100 -0.070 0.000 0.776 138 P CB 0.910 32.545 31.700 -0.107 0.000 0.881 139 E N 1.103 121.288 120.200 -0.025 0.000 2.414 139 E HA 0.174 4.524 4.350 -0.000 0.000 0.208 139 E C 0.089 176.859 176.600 0.283 0.000 0.820 139 E CA 0.277 56.763 56.400 0.144 0.000 1.143 139 E CB 0.298 30.177 29.700 0.298 0.000 1.150 139 E HN 0.554 nan 8.360 nan 0.000 0.540 140 F N -1.263 118.776 119.950 0.149 0.000 2.985 140 F HA 0.773 5.300 4.527 -0.001 0.000 0.322 140 F C -1.599 174.282 175.800 0.135 0.000 1.187 140 F CA -1.702 56.387 58.000 0.150 0.000 0.910 140 F CB 0.924 40.101 39.000 0.296 0.000 1.411 140 F HN -0.265 nan 8.300 nan 0.000 0.492 141 A N 0.881 123.892 122.820 0.318 0.000 2.330 141 A HA 0.910 5.230 4.320 -0.000 0.000 0.313 141 A C -0.923 176.938 177.584 0.463 0.000 1.124 141 A CA -0.256 51.894 52.037 0.190 0.000 0.774 141 A CB 0.669 19.632 19.000 -0.061 0.000 1.198 141 A HN 1.574 nan 8.150 nan 0.000 0.465 142 A N 1.085 124.195 122.820 0.483 0.000 2.337 142 A HA 0.776 5.096 4.320 -0.000 0.000 0.331 142 A C -0.180 177.665 177.584 0.436 0.000 1.137 142 A CA -0.607 51.687 52.037 0.429 0.000 0.807 142 A CB -0.195 19.067 19.000 0.436 0.000 1.250 142 A HN 1.569 nan 8.150 nan 0.000 0.468 143 F N 0.508 120.618 119.950 0.267 0.000 3.048 143 F HA -0.220 4.307 4.527 -0.000 0.000 0.269 143 F C 1.419 177.325 175.800 0.176 0.000 0.960 143 F CA 0.762 58.870 58.000 0.180 0.000 0.909 143 F CB -2.097 36.981 39.000 0.130 0.000 0.837 143 F HN 0.255 nan 8.300 nan 0.000 0.768 144 V N -0.129 119.972 119.914 0.312 0.000 2.332 144 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 144 V C 2.142 178.346 176.094 0.183 0.000 1.055 144 V CA 2.422 64.917 62.300 0.325 0.000 1.038 144 V CB -0.474 31.521 31.823 0.287 0.000 0.651 144 V HN 0.726 nan 8.190 nan 0.000 0.450 145 S N -1.001 114.787 115.700 0.146 0.000 2.507 145 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 145 S C 1.800 176.439 174.600 0.065 0.000 0.988 145 S CA 1.328 59.585 58.200 0.094 0.000 0.944 145 S CB -0.231 63.022 63.200 0.088 0.000 0.762 145 S HN 0.497 nan 8.310 nan 0.000 0.526 146 S N 1.807 117.555 115.700 0.079 0.000 2.527 146 S HA 0.220 4.690 4.470 -0.000 0.000 0.222 146 S C 1.702 176.279 174.600 -0.038 0.000 0.985 146 S CA 0.542 58.767 58.200 0.041 0.000 0.921 146 S CB -0.523 62.725 63.200 0.080 0.000 0.772 146 S HN 0.819 nan 8.310 nan 0.000 0.529 147 I N -0.174 120.342 120.570 -0.091 0.000 2.286 147 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 147 I C 1.810 177.864 176.117 -0.105 0.000 1.115 147 I CA 1.372 62.564 61.300 -0.180 0.000 1.392 147 I CB -0.625 37.164 38.000 -0.351 0.000 1.065 147 I HN 0.133 nan 8.210 nan 0.000 0.418 148 I N 1.700 122.237 120.570 -0.054 0.000 2.300 148 I HA -0.289 3.881 4.170 -0.000 0.000 0.252 148 I C 2.390 178.486 176.117 -0.035 0.000 1.119 148 I CA 1.720 63.001 61.300 -0.033 0.000 1.384 148 I CB -0.625 37.370 38.000 -0.009 0.000 1.062 148 I HN 0.375 nan 8.210 nan 0.000 0.426 149 E N -0.003 120.175 120.200 -0.037 0.000 2.358 149 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 149 E C 1.707 178.278 176.600 -0.048 0.000 1.010 149 E CA 0.508 56.887 56.400 -0.035 0.000 0.856 149 E CB 0.128 29.810 29.700 -0.030 0.000 0.795 149 E HN 0.317 nan 8.360 nan 0.000 0.504 150 S N -0.911 114.749 115.700 -0.067 0.000 2.557 150 S HA 0.205 4.675 4.470 -0.000 0.000 0.223 150 S C 1.023 175.582 174.600 -0.068 0.000 0.969 150 S CA 0.451 58.606 58.200 -0.076 0.000 0.927 150 S CB 1.075 64.211 63.200 -0.108 0.000 0.806 150 S HN 0.476 nan 8.310 nan 0.000 0.489 151 G N 0.606 109.373 108.800 -0.055 0.000 2.255 151 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.196 151 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.196 151 G C 0.074 174.949 174.900 -0.042 0.000 0.998 151 G CA -0.350 44.723 45.100 -0.045 0.000 0.656 151 G HN 0.343 nan 8.290 nan 0.000 0.490 152 V N 1.902 121.786 119.914 -0.050 0.000 2.529 152 V HA 0.333 4.453 4.120 -0.000 0.000 0.292 152 V C 0.770 176.851 176.094 -0.023 0.000 1.028 152 V CA 0.364 62.640 62.300 -0.040 0.000 1.074 152 V CB 1.205 32.996 31.823 -0.054 0.000 0.958 152 V HN 0.448 nan 8.190 nan 0.000 0.481 153 D N 6.666 127.057 120.400 -0.014 0.000 2.425 153 D HA 0.151 4.791 4.640 -0.000 0.000 0.247 153 D C -1.333 174.967 176.300 -0.000 0.000 1.147 153 D CA -1.144 52.852 54.000 -0.007 0.000 0.879 153 D CB 1.433 42.230 40.800 -0.005 0.000 1.179 153 D HN 0.270 nan 8.370 nan 0.000 0.456 154 P HA -0.251 nan 4.420 nan 0.000 0.217 154 P C 1.305 178.611 177.300 0.010 0.000 1.151 154 P CA 1.395 64.500 63.100 0.008 0.000 0.849 154 P CB -0.104 31.600 31.700 0.007 0.000 0.787 155 S N -0.136 115.568 115.700 0.007 0.000 2.400 155 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 155 S C 1.872 176.479 174.600 0.011 0.000 1.025 155 S CA 0.912 59.116 58.200 0.008 0.000 0.993 155 S CB -0.916 62.286 63.200 0.005 0.000 0.808 155 S HN 0.146 nan 8.310 nan 0.000 0.478 156 R N 0.118 120.626 120.500 0.013 0.000 2.280 156 R HA 0.160 4.500 4.340 -0.000 0.000 0.207 156 R C 1.755 178.073 176.300 0.030 0.000 1.043 156 R CA 0.816 56.928 56.100 0.019 0.000 1.006 156 R CB -0.374 29.938 30.300 0.019 0.000 0.885 156 R HN 0.484 nan 8.270 nan 0.000 0.467 157 M N 0.243 119.861 119.600 0.031 0.000 2.419 157 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 157 M C 1.870 178.192 176.300 0.036 0.000 1.082 157 M CA 1.098 56.424 55.300 0.043 0.000 1.119 157 M CB -0.462 32.163 32.600 0.041 0.000 1.398 157 M HN 0.182 nan 8.290 nan 0.000 0.453 158 E N 0.570 120.784 120.200 0.024 0.000 2.072 158 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 158 E C 1.959 178.567 176.600 0.014 0.000 0.985 158 E CA 1.235 57.644 56.400 0.015 0.000 0.801 158 E CB 0.225 29.931 29.700 0.010 0.000 0.750 158 E HN 0.435 nan 8.360 nan 0.000 0.452 159 A N 0.737 123.567 122.820 0.018 0.000 1.930 159 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 159 A C 2.063 179.661 177.584 0.022 0.000 1.176 159 A CA 0.622 52.668 52.037 0.015 0.000 0.632 159 A CB -0.372 18.637 19.000 0.015 0.000 0.819 159 A HN 0.233 nan 8.150 nan 0.000 0.445 160 I N -0.592 120.003 120.570 0.042 0.000 2.113 160 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 160 I C 2.723 178.861 176.117 0.035 0.000 1.070 160 I CA 1.444 62.786 61.300 0.069 0.000 1.332 160 I CB -0.440 37.642 38.000 0.137 0.000 1.044 160 I HN 0.283 nan 8.210 nan 0.000 0.402 161 R N 0.828 121.348 120.500 0.033 0.000 2.117 161 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 161 R C 2.367 178.651 176.300 -0.027 0.000 1.143 161 R CA 1.644 57.742 56.100 -0.004 0.000 0.968 161 R CB -0.606 29.694 30.300 0.000 0.000 0.863 161 R HN 0.436 nan 8.270 nan 0.000 0.444 162 A N 1.383 124.195 122.820 -0.014 0.000 1.873 162 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 162 A C 2.174 179.744 177.584 -0.024 0.000 1.186 162 A CA 1.515 53.541 52.037 -0.019 0.000 0.616 162 A CB -0.428 18.566 19.000 -0.009 0.000 0.823 162 A HN 0.242 nan 8.150 nan 0.000 0.442 163 R N 0.127 120.615 120.500 -0.021 0.000 2.083 163 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 163 R C 1.861 178.130 176.300 -0.052 0.000 1.137 163 R CA 1.931 58.014 56.100 -0.028 0.000 0.951 163 R CB -0.821 29.469 30.300 -0.017 0.000 0.851 163 R HN 0.461 nan 8.270 nan 0.000 0.434 164 L N 0.202 121.376 121.223 -0.081 0.000 2.042 164 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 164 L C 2.729 179.549 176.870 -0.083 0.000 1.076 164 L CA 1.752 56.520 54.840 -0.119 0.000 0.749 164 L CB -0.453 41.499 42.059 -0.178 0.000 0.893 164 L HN 0.239 nan 8.230 nan 0.000 0.432 165 R N 0.184 120.644 120.500 -0.067 0.000 2.152 165 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 165 R C 2.071 178.351 176.300 -0.033 0.000 1.117 165 R CA 1.490 57.560 56.100 -0.051 0.000 0.981 165 R CB -0.187 30.085 30.300 -0.048 0.000 0.870 165 R HN 0.607 nan 8.270 nan 0.000 0.451 166 E N 0.152 120.333 120.200 -0.031 0.000 2.385 166 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 166 E C 1.294 177.881 176.600 -0.022 0.000 1.013 166 E CA 0.228 56.615 56.400 -0.022 0.000 0.866 166 E CB 0.194 29.884 29.700 -0.017 0.000 0.832 166 E HN 0.099 nan 8.360 nan 0.000 0.500 167 L N 1.193 122.397 121.223 -0.032 0.000 2.551 167 L HA 0.128 4.468 4.340 -0.000 0.000 0.228 167 L C 1.502 178.359 176.870 -0.022 0.000 1.153 167 L CA 1.621 56.443 54.840 -0.031 0.000 0.851 167 L CB -1.137 40.892 42.059 -0.050 0.000 0.959 167 L HN 0.485 nan 8.230 nan 0.000 0.451 168 G N 0.476 109.264 108.800 -0.019 0.000 2.221 168 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.265 168 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.265 168 G C 0.203 175.109 174.900 0.009 0.000 1.041 168 G CA 0.163 45.261 45.100 -0.003 0.000 0.807 168 G HN 0.339 nan 8.290 nan 0.000 0.502 169 L N 0.318 121.533 121.223 -0.014 0.000 2.313 169 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 169 L C 0.366 177.221 176.870 -0.025 0.000 1.028 169 L CA -1.016 53.827 54.840 0.005 0.000 0.871 169 L CB 1.465 43.491 42.059 -0.056 0.000 1.242 169 L HN 0.157 nan 8.230 nan 0.000 0.434 170 E N 6.578 126.778 120.200 -0.001 0.000 2.351 170 E HA 0.106 4.456 4.350 -0.000 0.000 0.266 170 E C -2.232 174.096 176.600 -0.452 0.000 1.031 170 E CA -1.543 54.726 56.400 -0.219 0.000 0.911 170 E CB 0.629 30.200 29.700 -0.215 0.000 0.986 170 E HN 0.158 nan 8.360 nan 0.000 0.446 171 P HA 0.030 nan 4.420 nan 0.000 0.271 171 P C -1.273 175.736 177.300 -0.484 0.000 1.233 171 P CA 0.263 63.184 63.100 -0.298 0.000 0.764 171 P CB 0.118 31.727 31.700 -0.152 0.000 0.825 172 Y N 0.851 121.187 120.300 0.060 0.000 2.512 172 Y HA 0.239 4.790 4.550 0.002 0.000 0.348 172 Y C 1.204 177.091 175.900 -0.022 0.000 0.990 172 Y CA -0.603 57.487 58.100 -0.017 0.000 1.033 172 Y CB 1.432 39.836 38.460 -0.094 0.000 1.259 172 Y HN 0.226 nan 8.280 nan 0.000 0.461 173 D N 0.649 121.106 120.400 0.095 0.000 2.350 173 D HA 0.237 4.877 4.640 -0.000 0.000 0.213 173 D C 0.739 176.935 176.300 -0.174 0.000 1.031 173 D CA 0.580 54.601 54.000 0.034 0.000 0.861 173 D CB 0.499 41.337 40.800 0.063 0.000 0.926 173 D HN 0.571 nan 8.370 nan 0.000 0.520 174 A N -0.286 122.331 122.820 -0.337 0.000 3.981 174 A HA 0.625 4.945 4.320 -0.000 0.000 0.153 174 A C 0.155 177.263 177.584 -0.794 0.000 1.090 174 A CA -0.461 51.063 52.037 -0.854 0.000 0.990 174 A CB 0.033 18.784 19.000 -0.414 0.000 1.553 174 A HN 0.011 nan 8.150 nan 0.000 0.696 175 L N 0.409 121.286 121.223 -0.577 0.000 2.490 175 L HA 0.345 4.685 4.340 -0.000 0.000 0.245 175 L C 1.009 177.482 176.870 -0.662 0.000 1.185 175 L CA -0.392 54.227 54.840 -0.367 0.000 0.813 175 L CB 0.659 42.610 42.059 -0.180 0.000 1.233 175 L HN 0.804 nan 8.230 nan 0.000 0.489 176 S N -0.840 114.205 115.700 -1.092 0.000 2.579 176 S HA 0.118 4.588 4.470 -0.000 0.000 0.275 176 S C -1.971 172.117 174.600 -0.855 0.000 1.345 176 S CA -1.026 56.302 58.200 -1.453 0.000 1.031 176 S CB 0.685 62.933 63.200 -1.586 0.000 0.892 176 S HN 0.366 nan 8.310 nan 0.000 0.529 177 P HA -0.097 nan 4.420 nan 0.000 0.217 177 P C -1.472 175.651 177.300 -0.295 0.000 1.158 177 P CA 1.570 64.425 63.100 -0.408 0.000 0.887 177 P CB -1.276 30.242 31.700 -0.303 0.000 0.792 178 P HA -0.144 nan 4.420 nan 0.000 0.216 178 P C 1.528 178.712 177.300 -0.193 0.000 1.150 178 P CA 1.298 64.284 63.100 -0.189 0.000 0.843 178 P CB -0.459 31.154 31.700 -0.146 0.000 0.787 179 L N -2.289 118.783 121.223 -0.252 0.000 2.095 179 L HA -0.087 4.253 4.340 -0.000 0.000 0.204 179 L C 2.497 179.290 176.870 -0.128 0.000 1.080 179 L CA 1.095 55.825 54.840 -0.182 0.000 0.759 179 L CB -0.779 41.198 42.059 -0.137 0.000 0.914 179 L HN -0.042 nan 8.230 nan 0.000 0.439 180 M N -0.345 119.155 119.600 -0.167 0.000 2.108 180 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 180 M C 1.769 178.015 176.300 -0.089 0.000 1.066 180 M CA 1.695 56.927 55.300 -0.113 0.000 1.107 180 M CB -1.109 31.398 32.600 -0.155 0.000 1.356 180 M HN 0.207 nan 8.290 nan 0.000 0.406 181 D N 0.489 120.824 120.400 -0.108 0.000 2.117 181 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 181 D C 2.031 178.291 176.300 -0.067 0.000 0.987 181 D CA 1.619 55.571 54.000 -0.081 0.000 0.829 181 D CB -0.140 40.609 40.800 -0.085 0.000 0.961 181 D HN 0.335 nan 8.370 nan 0.000 0.460 182 A N 0.395 123.163 122.820 -0.087 0.000 1.902 182 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 182 A C 2.321 179.858 177.584 -0.079 0.000 1.181 182 A CA 0.981 52.964 52.037 -0.090 0.000 0.623 182 A CB -0.690 18.225 19.000 -0.142 0.000 0.818 182 A HN 0.210 nan 8.150 nan 0.000 0.443 183 I N -0.154 120.363 120.570 -0.089 0.000 2.142 183 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 183 I C 2.988 179.111 176.117 0.011 0.000 1.078 183 I CA 1.142 62.413 61.300 -0.049 0.000 1.343 183 I CB -0.489 37.509 38.000 -0.005 0.000 1.046 183 I HN 0.324 nan 8.210 nan 0.000 0.405 184 A N 0.455 123.270 122.820 -0.008 0.000 1.948 184 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 184 A C 2.384 179.962 177.584 -0.010 0.000 1.177 184 A CA 2.684 54.715 52.037 -0.009 0.000 0.636 184 A CB -1.224 17.763 19.000 -0.021 0.000 0.815 184 A HN 0.459 nan 8.150 nan 0.000 0.449 185 T N -1.661 112.888 114.554 -0.008 0.000 2.777 185 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 185 T C 1.850 176.547 174.700 -0.005 0.000 1.040 185 T CA 1.701 63.795 62.100 -0.009 0.000 1.141 185 T CB -0.427 68.437 68.868 -0.007 0.000 0.868 185 T HN 0.778 nan 8.240 nan 0.000 0.444 186 H N 1.335 120.371 119.070 -0.058 0.000 2.253 186 H HA -0.012 4.544 4.556 -0.000 0.000 0.296 186 H C 2.057 177.359 175.328 -0.043 0.000 1.074 186 H CA 1.725 57.741 56.048 -0.053 0.000 1.263 186 H CB -0.660 29.056 29.762 -0.076 0.000 1.363 186 H HN 0.274 nan 8.280 nan 0.000 0.489 187 I N 0.311 120.848 120.570 -0.056 0.000 2.143 187 I HA -0.398 3.772 4.170 -0.000 0.000 0.245 187 I C 2.741 178.797 176.117 -0.101 0.000 1.068 187 I CA 1.487 62.739 61.300 -0.080 0.000 1.326 187 I CB -0.632 37.357 38.000 -0.018 0.000 1.028 187 I HN 0.487 nan 8.210 nan 0.000 0.412 188 A N 0.305 123.081 122.820 -0.074 0.000 1.902 188 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 188 A C 2.288 179.825 177.584 -0.078 0.000 1.181 188 A CA 1.439 53.438 52.037 -0.062 0.000 0.623 188 A CB -0.354 18.620 19.000 -0.042 0.000 0.818 188 A HN 0.202 nan 8.150 nan 0.000 0.443 189 K N -0.050 120.289 120.400 -0.102 0.000 2.074 189 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 189 K C 2.065 178.594 176.600 -0.118 0.000 1.048 189 K CA 1.726 57.951 56.287 -0.104 0.000 0.926 189 K CB -0.462 31.967 32.500 -0.119 0.000 0.713 189 K HN 0.505 nan 8.250 nan 0.000 0.444 190 R N 0.618 121.014 120.500 -0.174 0.000 2.081 190 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 190 R C 2.452 178.700 176.300 -0.087 0.000 1.131 190 R CA 1.767 57.779 56.100 -0.146 0.000 0.960 190 R CB -0.249 29.932 30.300 -0.199 0.000 0.856 190 R HN 0.334 nan 8.270 nan 0.000 0.436 191 S N -1.370 114.285 115.700 -0.075 0.000 2.489 191 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 191 S C 1.476 176.051 174.600 -0.041 0.000 0.995 191 S CA 0.701 58.871 58.200 -0.049 0.000 0.934 191 S CB 0.571 63.746 63.200 -0.041 0.000 0.771 191 S HN 0.530 nan 8.310 nan 0.000 0.522 192 G N 0.472 109.245 108.800 -0.046 0.000 2.175 192 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 192 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 192 G C 0.984 175.866 174.900 -0.030 0.000 0.982 192 G CA 0.214 45.292 45.100 -0.036 0.000 0.641 192 G HN 1.201 nan 8.290 nan 0.000 0.527 193 A N -0.586 122.215 122.820 -0.032 0.000 1.972 193 A HA 0.474 4.794 4.320 -0.000 0.000 0.219 193 A C 1.223 178.792 177.584 -0.025 0.000 1.169 193 A CA 1.307 53.329 52.037 -0.026 0.000 0.635 193 A CB -0.017 18.967 19.000 -0.025 0.000 0.810 193 A HN 0.798 nan 8.150 nan 0.000 0.446 194 L N -0.072 121.132 121.223 -0.030 0.000 2.333 194 L HA 0.543 4.883 4.340 -0.000 0.000 0.280 194 L C 0.289 177.142 176.870 -0.028 0.000 1.004 194 L CA -0.918 53.905 54.840 -0.027 0.000 0.820 194 L CB 1.687 43.728 42.059 -0.029 0.000 1.247 194 L HN 0.216 nan 8.230 nan 0.000 0.416 195 A N 2.945 125.752 122.820 -0.022 0.000 2.548 195 A HA 0.475 4.795 4.320 -0.000 0.000 0.247 195 A C 0.580 178.152 177.584 -0.021 0.000 1.067 195 A CA 0.229 52.254 52.037 -0.020 0.000 0.757 195 A CB 0.208 19.199 19.000 -0.015 0.000 0.996 195 A HN 0.832 nan 8.150 nan 0.000 0.504 196 A N 0.000 122.806 122.820 -0.023 0.000 2.254 196 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 196 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 196 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486