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 2igf_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFTFS RCAMSWVRQT PEKRLEWVAG DATA SEQUENCE ISGGSYTFYP DTVKGRFIIS RNNARNTLSL QLRSEDTAIY YcTRYSSDPF DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVPRXX XDC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.054 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 2 V N 1.974 121.746 119.914 -0.237 0.000 2.637 2 V HA 0.216 4.337 4.120 0.001 0.000 0.296 2 V C 0.220 176.219 176.094 -0.157 0.000 1.046 2 V CA 0.359 62.486 62.300 -0.289 0.000 1.066 2 V CB 0.483 31.680 31.823 -1.043 0.000 0.968 2 V HN 0.547 nan 8.190 nan 0.000 0.483 3 Q N 4.340 124.170 119.800 0.050 0.000 2.315 3 Q HA 0.563 4.904 4.340 0.001 0.000 0.273 3 Q C -1.910 174.166 176.000 0.126 0.000 1.053 3 Q CA -0.881 54.952 55.803 0.051 0.000 0.817 3 Q CB 2.557 31.324 28.738 0.048 0.000 1.326 3 Q HN 0.385 nan 8.270 nan 0.000 0.423 4 L N 2.523 123.807 121.223 0.102 0.000 2.376 4 L HA 0.598 4.938 4.340 0.001 0.000 0.275 4 L C -0.901 176.018 176.870 0.082 0.000 0.987 4 L CA -0.659 54.248 54.840 0.112 0.000 0.828 4 L CB 1.760 43.875 42.059 0.093 0.000 1.249 4 L HN 0.421 nan 8.230 nan 0.000 0.409 5 V N 3.815 123.768 119.914 0.065 0.000 2.531 5 V HA 0.542 4.662 4.120 0.001 0.000 0.301 5 V C -0.157 175.980 176.094 0.072 0.000 1.034 5 V CA -0.706 61.633 62.300 0.066 0.000 0.865 5 V CB 2.241 34.093 31.823 0.048 0.000 0.995 5 V HN 0.787 nan 8.190 nan 0.000 0.424 6 E N 3.409 123.667 120.200 0.098 0.000 2.235 6 E HA 0.843 5.193 4.350 0.001 0.000 0.265 6 E C -1.092 175.578 176.600 0.117 0.000 0.940 6 E CA -0.758 55.730 56.400 0.147 0.000 0.819 6 E CB 2.426 32.263 29.700 0.228 0.000 1.206 6 E HN 0.540 nan 8.360 nan 0.000 0.409 7 S N -1.019 114.748 115.700 0.111 0.000 2.570 7 S HA 0.790 5.260 4.470 0.001 0.000 0.270 7 S C 0.382 174.996 174.600 0.024 0.000 1.149 7 S CA -0.368 57.864 58.200 0.052 0.000 0.837 7 S CB 1.717 64.934 63.200 0.029 0.000 1.124 7 S HN 1.032 nan 8.310 nan 0.000 0.465 8 G N 0.300 109.093 108.800 -0.013 0.000 2.905 8 G HA2 0.074 4.034 3.960 0.001 0.000 0.196 8 G HA3 0.074 4.034 3.960 0.001 0.000 0.196 8 G C 0.509 175.366 174.900 -0.070 0.000 1.044 8 G CA -0.107 44.961 45.100 -0.054 0.000 0.778 8 G HN 1.479 nan 8.290 nan 0.000 0.474 9 G N 0.873 109.638 108.800 -0.058 0.000 2.272 9 G HA2 0.442 4.403 3.960 0.001 0.000 0.247 9 G HA3 0.442 4.403 3.960 0.001 0.000 0.247 9 G C -0.334 174.542 174.900 -0.040 0.000 1.272 9 G CA 1.358 46.426 45.100 -0.053 0.000 0.921 9 G HN 0.581 nan 8.290 nan 0.000 0.495 10 D N 0.733 121.109 120.400 -0.040 0.000 2.781 10 D HA 0.365 5.006 4.640 0.001 0.000 0.295 10 D C -0.567 175.728 176.300 -0.008 0.000 1.143 10 D CA -0.834 53.149 54.000 -0.029 0.000 1.076 10 D CB 1.173 41.953 40.800 -0.033 0.000 1.444 10 D HN 0.272 nan 8.370 nan 0.000 0.567 11 L N 1.656 122.886 121.223 0.012 0.000 2.313 11 L HA 0.514 4.855 4.340 0.001 0.000 0.282 11 L C -0.922 175.976 176.870 0.046 0.000 1.092 11 L CA -0.396 54.475 54.840 0.051 0.000 0.831 11 L CB 0.683 42.799 42.059 0.096 0.000 1.159 11 L HN 0.199 nan 8.230 nan 0.000 0.442 12 V N 4.325 124.268 119.914 0.047 0.000 2.919 12 V HA 0.444 4.565 4.120 0.001 0.000 0.316 12 V C -0.216 175.911 176.094 0.055 0.000 1.077 12 V CA -0.933 61.385 62.300 0.030 0.000 0.977 12 V CB 2.200 34.025 31.823 0.003 0.000 1.039 12 V HN 0.618 nan 8.190 nan 0.000 0.441 13 K N 2.588 123.012 120.400 0.041 0.000 2.087 13 K HA 0.545 4.866 4.320 0.001 0.000 0.255 13 K C -2.703 173.917 176.600 0.033 0.000 0.988 13 K CA -2.010 54.301 56.287 0.041 0.000 0.915 13 K CB 1.204 33.721 32.500 0.029 0.000 1.043 13 K HN 0.335 nan 8.250 nan 0.000 0.457 14 P HA 0.153 nan 4.420 nan 0.000 0.271 14 P C 0.019 177.331 177.300 0.019 0.000 1.216 14 P CA 0.424 63.541 63.100 0.029 0.000 0.776 14 P CB 0.996 32.712 31.700 0.027 0.000 0.881 15 G N 1.495 110.306 108.800 0.018 0.000 2.258 15 G HA2 -0.180 3.780 3.960 0.001 0.000 0.233 15 G HA3 -0.180 3.780 3.960 0.001 0.000 0.233 15 G C 0.752 175.656 174.900 0.007 0.000 1.006 15 G CA -0.054 45.052 45.100 0.011 0.000 0.620 15 G HN 0.865 nan 8.290 nan 0.000 0.511 16 G N -0.196 108.608 108.800 0.006 0.000 2.466 16 G HA2 0.524 4.485 3.960 0.001 0.000 0.279 16 G HA3 0.524 4.485 3.960 0.001 0.000 0.279 16 G C 0.088 174.979 174.900 -0.016 0.000 1.410 16 G CA 1.059 46.156 45.100 -0.005 0.000 1.065 16 G HN 1.443 nan 8.290 nan 0.000 0.547 17 S N -1.532 114.146 115.700 -0.036 0.000 2.543 17 S HA 0.519 4.990 4.470 0.001 0.000 0.273 17 S C -1.113 173.432 174.600 -0.092 0.000 1.152 17 S CA -0.456 57.707 58.200 -0.061 0.000 0.910 17 S CB 1.762 64.931 63.200 -0.051 0.000 1.105 17 S HN 0.648 nan 8.310 nan 0.000 0.465 18 L N 1.853 122.986 121.223 -0.149 0.000 2.301 18 L HA 0.933 5.274 4.340 0.001 0.000 0.249 18 L C -1.814 174.923 176.870 -0.221 0.000 1.069 18 L CA -0.564 54.175 54.840 -0.168 0.000 0.865 18 L CB 1.908 43.854 42.059 -0.189 0.000 1.467 18 L HN 0.719 nan 8.230 nan 0.000 0.419 19 K N 1.374 121.645 120.400 -0.215 0.000 2.615 19 K HA 0.641 4.961 4.320 0.001 0.000 0.249 19 K C -2.195 174.267 176.600 -0.229 0.000 0.977 19 K CA -0.243 55.903 56.287 -0.235 0.000 0.833 19 K CB 0.800 33.210 32.500 -0.150 0.000 1.208 19 K HN 0.510 nan 8.250 nan 0.000 0.443 20 L N 1.767 122.787 121.223 -0.338 0.000 2.387 20 L HA 0.680 5.020 4.340 0.001 0.000 0.266 20 L C 0.222 177.026 176.870 -0.110 0.000 1.059 20 L CA -0.814 53.861 54.840 -0.274 0.000 0.801 20 L CB 1.872 43.627 42.059 -0.506 0.000 1.223 20 L HN 0.764 nan 8.230 nan 0.000 0.456 21 S N -0.864 114.893 115.700 0.095 0.000 2.697 21 S HA 0.723 5.194 4.470 0.001 0.000 0.289 21 S C -1.802 173.008 174.600 0.350 0.000 1.149 21 S CA -0.527 57.794 58.200 0.201 0.000 0.850 21 S CB 1.837 65.087 63.200 0.084 0.000 1.151 21 S HN 0.746 nan 8.310 nan 0.000 0.491 22 c N 1.896 120.648 118.600 0.254 0.000 3.006 22 c HA 0.855 5.426 4.570 0.001 0.000 0.359 22 c C -0.863 173.261 174.090 0.057 0.000 1.103 22 c CA -0.129 56.286 56.329 0.144 0.000 1.286 22 c CB 0.209 42.730 42.510 0.018 0.000 1.694 22 c HN 1.072 nan 8.230 nan 0.000 0.511 23 A N 3.686 126.519 122.820 0.021 0.000 2.330 23 A HA 0.948 5.268 4.320 0.001 0.000 0.327 23 A C -0.084 177.484 177.584 -0.027 0.000 1.155 23 A CA 0.226 52.238 52.037 -0.042 0.000 0.803 23 A CB 1.155 20.136 19.000 -0.032 0.000 1.208 23 A HN 2.206 nan 8.150 nan 0.000 0.477 24 A N 1.415 124.167 122.820 -0.113 0.000 2.354 24 A HA 0.928 5.249 4.320 0.001 0.000 0.321 24 A C -0.230 177.272 177.584 -0.137 0.000 1.125 24 A CA -0.306 51.736 52.037 0.009 0.000 0.799 24 A CB 1.206 20.290 19.000 0.141 0.000 1.293 24 A HN 1.727 nan 8.150 nan 0.000 0.452 25 S N -0.723 114.947 115.700 -0.050 0.000 2.548 25 S HA 0.649 5.120 4.470 0.001 0.000 0.278 25 S C 0.082 174.696 174.600 0.023 0.000 1.150 25 S CA -0.084 58.055 58.200 -0.101 0.000 0.907 25 S CB 1.095 64.270 63.200 -0.042 0.000 1.108 25 S HN 2.573 nan 8.310 nan 0.000 0.459 26 G N 0.770 109.561 108.800 -0.014 0.000 2.183 26 G HA2 0.087 4.047 3.960 0.001 0.000 0.168 26 G HA3 0.087 4.047 3.960 0.001 0.000 0.168 26 G C -0.362 174.704 174.900 0.277 0.000 1.008 26 G CA 0.227 45.412 45.100 0.142 0.000 0.677 26 G HN 1.814 nan 8.290 nan 0.000 0.498 27 F N -2.040 117.920 119.950 0.016 0.000 2.799 27 F HA 0.632 5.159 4.527 0.001 0.000 0.316 27 F C -0.197 175.649 175.800 0.076 0.000 1.155 27 F CA -0.912 57.109 58.000 0.036 0.000 0.916 27 F CB 0.254 39.272 39.000 0.030 0.000 1.294 27 F HN 0.089 nan 8.300 nan 0.000 0.447 28 T N 2.107 116.720 114.554 0.098 0.000 3.185 28 T HA 0.108 4.459 4.350 0.001 0.000 0.287 28 T C 0.812 175.567 174.700 0.091 0.000 1.051 28 T CA -0.112 62.010 62.100 0.035 0.000 1.051 28 T CB -0.562 68.349 68.868 0.072 0.000 1.034 28 T HN 0.613 nan 8.240 nan 0.000 0.685 29 F N 3.329 123.124 119.950 -0.258 0.000 2.111 29 F HA -0.293 4.234 4.527 0.001 0.000 0.300 29 F C 2.280 178.103 175.800 0.039 0.000 1.088 29 F CA 2.113 60.044 58.000 -0.116 0.000 1.243 29 F CB -0.419 38.439 39.000 -0.238 0.000 0.996 29 F HN 0.534 nan 8.300 nan 0.000 0.483 30 S N -0.386 115.416 115.700 0.170 0.000 2.500 30 S HA -0.168 4.303 4.470 0.001 0.000 0.239 30 S C 1.586 176.203 174.600 0.029 0.000 0.989 30 S CA 1.159 59.410 58.200 0.085 0.000 0.951 30 S CB -0.382 62.875 63.200 0.096 0.000 0.759 30 S HN 0.411 nan 8.310 nan 0.000 0.523 31 R N -0.443 120.085 120.500 0.047 0.000 2.312 31 R HA 0.320 4.660 4.340 0.001 0.000 0.205 31 R C -0.271 176.043 176.300 0.023 0.000 0.904 31 R CA 0.020 56.142 56.100 0.038 0.000 1.052 31 R CB 0.093 30.427 30.300 0.058 0.000 1.014 31 R HN 0.270 nan 8.270 nan 0.000 0.503 32 C N 1.425 120.729 119.300 0.008 0.000 2.303 32 C HA 0.734 5.194 4.460 0.001 0.000 0.326 32 C C 0.854 175.791 174.990 -0.088 0.000 1.285 32 C CA -1.390 57.633 59.018 0.008 0.000 1.675 32 C CB 0.614 28.424 27.740 0.117 0.000 2.289 32 C HN 0.543 nan 8.230 nan 0.000 0.512 33 A N 5.485 128.269 122.820 -0.060 0.000 2.409 33 A HA 0.685 5.006 4.320 0.001 0.000 0.246 33 A C -0.020 177.581 177.584 0.029 0.000 1.099 33 A CA 0.435 52.412 52.037 -0.100 0.000 0.789 33 A CB 0.266 19.089 19.000 -0.295 0.000 1.053 33 A HN 0.845 nan 8.150 nan 0.000 0.503 34 M N -0.536 119.123 119.600 0.099 0.000 2.755 34 M HA 0.575 5.055 4.480 0.001 0.000 0.273 34 M C -0.429 176.024 176.300 0.254 0.000 1.278 34 M CA -0.294 55.090 55.300 0.140 0.000 0.819 34 M CB 1.756 34.322 32.600 -0.057 0.000 1.694 34 M HN 0.828 nan 8.290 nan 0.000 0.460 35 S N -0.906 114.822 115.700 0.048 0.000 2.615 35 S HA 0.755 5.225 4.470 0.001 0.000 0.269 35 S C -2.597 171.867 174.600 -0.228 0.000 1.161 35 S CA -0.477 57.749 58.200 0.045 0.000 0.817 35 S CB 1.426 64.691 63.200 0.108 0.000 1.131 35 S HN 0.587 nan 8.310 nan 0.000 0.467 36 W N 1.870 123.084 121.300 -0.143 0.000 2.587 36 W HA 0.621 5.282 4.660 0.001 0.000 0.324 36 W C -1.017 175.438 176.519 -0.108 0.000 1.008 36 W CA -0.443 56.860 57.345 -0.071 0.000 1.265 36 W CB 1.651 31.133 29.460 0.036 0.000 1.328 36 W HN 0.448 nan 8.180 nan 0.000 0.432 37 V N 4.438 124.390 119.914 0.063 0.000 2.630 37 V HA 0.643 4.764 4.120 0.001 0.000 0.305 37 V C -0.062 176.204 176.094 0.285 0.000 1.046 37 V CA -1.155 61.197 62.300 0.087 0.000 0.934 37 V CB 1.824 33.485 31.823 -0.269 0.000 1.003 37 V HN 0.518 nan 8.190 nan 0.000 0.451 38 R N 2.750 123.380 120.500 0.217 0.000 2.686 38 R HA 0.700 5.040 4.340 0.001 0.000 0.286 38 R C -0.870 175.481 176.300 0.085 0.000 0.969 38 R CA -0.816 55.272 56.100 -0.020 0.000 0.898 38 R CB 1.849 31.897 30.300 -0.419 0.000 1.183 38 R HN 0.656 nan 8.270 nan 0.000 0.456 39 Q N 2.587 122.418 119.800 0.052 0.000 2.431 39 Q HA 0.213 4.553 4.340 0.001 0.000 0.249 39 Q C -0.919 175.093 176.000 0.021 0.000 1.025 39 Q CA -0.575 55.299 55.803 0.119 0.000 0.835 39 Q CB 1.549 30.452 28.738 0.275 0.000 1.207 39 Q HN 0.756 nan 8.270 nan 0.000 0.490 40 T N 5.564 120.138 114.554 0.033 0.000 2.908 40 T HA 0.007 4.358 4.350 0.001 0.000 0.325 40 T C -1.591 173.135 174.700 0.043 0.000 1.092 40 T CA -0.805 61.315 62.100 0.032 0.000 1.125 40 T CB 0.413 69.313 68.868 0.054 0.000 1.016 40 T HN 0.572 nan 8.240 nan 0.000 0.550 41 P HA -0.065 nan 4.420 nan 0.000 0.228 41 P C 0.367 177.704 177.300 0.060 0.000 1.151 41 P CA 0.879 64.015 63.100 0.060 0.000 0.770 41 P CB 0.124 31.868 31.700 0.073 0.000 0.786 42 E N 0.481 120.715 120.200 0.057 0.000 2.416 42 E HA 0.012 4.363 4.350 0.001 0.000 0.189 42 E C 0.641 177.272 176.600 0.051 0.000 1.091 42 E CA -0.081 56.350 56.400 0.053 0.000 0.889 42 E CB -0.379 29.351 29.700 0.050 0.000 1.015 42 E HN -0.008 nan 8.360 nan 0.000 0.479 43 K N -0.497 119.936 120.400 0.055 0.000 3.426 43 K HA -0.270 4.050 4.320 0.001 0.000 0.315 43 K C -0.003 176.632 176.600 0.059 0.000 1.293 43 K CA 1.357 57.677 56.287 0.055 0.000 0.955 43 K CB -2.184 30.341 32.500 0.041 0.000 1.238 43 K HN 0.528 nan 8.250 nan 0.000 0.441 44 R N 0.565 121.103 120.500 0.064 0.000 2.357 44 R HA 0.513 4.853 4.340 0.001 0.000 0.296 44 R C -0.124 176.236 176.300 0.098 0.000 1.052 44 R CA -0.910 55.233 56.100 0.072 0.000 0.988 44 R CB 0.642 30.982 30.300 0.068 0.000 1.025 44 R HN -0.101 nan 8.270 nan 0.000 0.469 45 L N 2.048 123.344 121.223 0.122 0.000 2.307 45 L HA 0.390 4.731 4.340 0.001 0.000 0.282 45 L C -0.081 176.908 176.870 0.198 0.000 1.051 45 L CA -0.037 54.910 54.840 0.179 0.000 0.804 45 L CB 1.347 43.529 42.059 0.204 0.000 1.197 45 L HN 0.824 nan 8.230 nan 0.000 0.431 46 E N 1.889 122.221 120.200 0.220 0.000 2.288 46 E HA 0.265 4.616 4.350 0.001 0.000 0.268 46 E C -1.860 174.943 176.600 0.339 0.000 0.885 46 E CA -0.823 55.726 56.400 0.248 0.000 0.767 46 E CB 1.550 31.364 29.700 0.190 0.000 1.220 46 E HN 0.531 nan 8.360 nan 0.000 0.427 47 W N 4.979 126.386 121.300 0.179 0.000 2.417 47 W HA 0.363 5.024 4.660 0.001 0.000 0.317 47 W C -0.068 176.592 176.519 0.235 0.000 1.121 47 W CA -0.411 57.046 57.345 0.188 0.000 1.208 47 W CB 1.158 30.748 29.460 0.218 0.000 1.253 47 W HN 0.325 nan 8.180 nan 0.000 0.533 48 V N 2.256 122.166 119.914 -0.006 0.000 3.539 48 V HA 0.679 4.800 4.120 0.001 0.000 0.262 48 V C 0.234 176.219 176.094 -0.182 0.000 1.381 48 V CA 0.397 62.712 62.300 0.024 0.000 1.060 48 V CB -0.550 31.466 31.823 0.321 0.000 0.842 48 V HN 0.871 nan 8.190 nan 0.000 0.445 49 A N -0.473 122.064 122.820 -0.472 0.000 2.574 49 A HA 0.908 5.229 4.320 0.001 0.000 0.297 49 A C -0.319 176.974 177.584 -0.484 0.000 1.062 49 A CA 0.034 51.866 52.037 -0.341 0.000 0.686 49 A CB 1.444 20.581 19.000 0.229 0.000 1.285 49 A HN 1.142 nan 8.150 nan 0.000 0.403 50 G N -0.100 108.537 108.800 -0.271 0.000 2.620 50 G HA2 0.713 4.674 3.960 0.001 0.000 0.301 50 G HA3 0.713 4.674 3.960 0.001 0.000 0.301 50 G C -0.963 174.045 174.900 0.180 0.000 1.347 50 G CA -0.053 45.154 45.100 0.179 0.000 0.971 50 G HN 1.461 nan 8.290 nan 0.000 0.488 51 I N -0.472 120.189 120.570 0.153 0.000 3.600 51 I HA 0.533 4.704 4.170 0.001 0.000 0.302 51 I C 1.248 177.406 176.117 0.068 0.000 1.175 51 I CA -0.498 60.890 61.300 0.147 0.000 1.059 51 I CB 1.802 39.883 38.000 0.135 0.000 1.359 51 I HN 0.486 nan 8.210 nan 0.000 0.468 52 S N -0.556 115.149 115.700 0.008 0.000 2.524 52 S HA 0.274 4.744 4.470 0.001 0.000 0.216 52 S C 1.098 175.709 174.600 0.019 0.000 0.987 52 S CA 0.334 58.524 58.200 -0.017 0.000 0.909 52 S CB 0.281 63.476 63.200 -0.008 0.000 0.781 52 S HN 0.874 nan 8.310 nan 0.000 0.521 53 G N -0.146 108.684 108.800 0.051 0.000 3.274 53 G HA2 0.492 4.453 3.960 0.001 0.000 0.250 53 G HA3 0.492 4.453 3.960 0.001 0.000 0.250 53 G C 0.930 175.853 174.900 0.038 0.000 1.024 53 G CA 0.015 45.141 45.100 0.044 0.000 0.840 53 G HN 1.095 nan 8.290 nan 0.000 0.522 54 G N 0.297 109.128 108.800 0.051 0.000 2.179 54 G HA2 -0.328 3.632 3.960 0.001 0.000 0.260 54 G HA3 -0.328 3.632 3.960 0.001 0.000 0.260 54 G C 1.423 176.316 174.900 -0.012 0.000 0.977 54 G CA 0.987 46.115 45.100 0.046 0.000 0.641 54 G HN 0.515 nan 8.290 nan 0.000 0.533 55 S N -1.049 114.604 115.700 -0.078 0.000 2.395 55 S HA 0.230 4.701 4.470 0.001 0.000 0.225 55 S C 0.677 175.048 174.600 -0.381 0.000 1.027 55 S CA 0.901 58.912 58.200 -0.316 0.000 0.965 55 S CB 0.042 62.847 63.200 -0.658 0.000 0.812 55 S HN 0.517 nan 8.310 nan 0.000 0.482 56 Y N 0.927 121.257 120.300 0.050 0.000 2.377 56 Y HA 0.571 5.121 4.550 0.001 0.000 0.339 56 Y C 0.127 176.086 175.900 0.098 0.000 1.011 56 Y CA -0.738 57.382 58.100 0.033 0.000 1.093 56 Y CB 1.713 40.276 38.460 0.171 0.000 1.201 56 Y HN -0.205 nan 8.280 nan 0.000 0.455 57 T N 4.590 119.172 114.554 0.046 0.000 2.937 57 T HA 0.585 4.935 4.350 0.001 0.000 0.297 57 T C -1.456 173.048 174.700 -0.327 0.000 0.991 57 T CA -0.611 61.459 62.100 -0.051 0.000 0.990 57 T CB 0.145 68.984 68.868 -0.050 0.000 0.991 57 T HN 0.233 nan 8.240 nan 0.000 0.440 58 F N 2.776 122.518 119.950 -0.346 0.000 2.532 58 F HA 0.735 5.262 4.527 0.001 0.000 0.321 58 F C -0.669 174.825 175.800 -0.510 0.000 1.089 58 F CA -1.131 56.760 58.000 -0.182 0.000 0.926 58 F CB 1.489 40.594 39.000 0.176 0.000 1.168 58 F HN 0.439 nan 8.300 nan 0.000 0.459 59 Y N 1.469 121.913 120.300 0.240 0.000 2.534 59 Y HA 0.514 5.064 4.550 0.001 0.000 0.345 59 Y C -2.355 173.664 175.900 0.199 0.000 1.031 59 Y CA -2.609 55.548 58.100 0.095 0.000 1.022 59 Y CB 1.518 39.992 38.460 0.023 0.000 1.292 59 Y HN 0.341 nan 8.280 nan 0.000 0.459 60 P HA 0.090 nan 4.420 nan 0.000 0.274 60 P C -0.068 177.334 177.300 0.170 0.000 1.231 60 P CA -0.053 63.233 63.100 0.311 0.000 0.790 60 P CB 1.395 33.295 31.700 0.332 0.000 0.951 61 D N 0.452 120.936 120.400 0.139 0.000 2.190 61 D HA -0.142 4.499 4.640 0.001 0.000 0.200 61 D C 1.827 178.135 176.300 0.013 0.000 0.992 61 D CA 2.049 56.093 54.000 0.073 0.000 0.854 61 D CB -0.428 40.413 40.800 0.070 0.000 0.936 61 D HN 0.542 nan 8.370 nan 0.000 0.462 62 T N -2.304 112.251 114.554 0.001 0.000 3.023 62 T HA -0.066 4.284 4.350 0.001 0.000 0.266 62 T C 1.919 176.497 174.700 -0.203 0.000 1.093 62 T CA 1.182 63.244 62.100 -0.063 0.000 1.129 62 T CB -0.229 68.626 68.868 -0.022 0.000 0.899 62 T HN 0.123 nan 8.240 nan 0.000 0.491 63 V N -2.421 117.310 119.914 -0.305 0.000 3.621 63 V HA 0.411 4.531 4.120 0.001 0.000 0.263 63 V C 0.884 176.655 176.094 -0.537 0.000 1.272 63 V CA -0.631 61.245 62.300 -0.706 0.000 1.080 63 V CB -0.706 30.523 31.823 -0.989 0.000 0.816 63 V HN 0.280 nan 8.190 nan 0.000 0.451 64 K N 1.208 121.442 120.400 -0.277 0.000 2.530 64 K HA 0.280 4.601 4.320 0.001 0.000 0.280 64 K C 1.372 177.845 176.600 -0.212 0.000 1.004 64 K CA 1.439 57.601 56.287 -0.210 0.000 1.071 64 K CB 0.012 32.498 32.500 -0.023 0.000 0.876 64 K HN 0.754 nan 8.250 nan 0.000 0.487 65 G N 4.103 112.776 108.800 -0.212 0.000 2.454 65 G HA2 -0.329 3.631 3.960 0.001 0.000 0.225 65 G HA3 -0.329 3.631 3.960 0.001 0.000 0.225 65 G C 0.916 175.732 174.900 -0.140 0.000 1.138 65 G CA 0.353 45.372 45.100 -0.135 0.000 0.667 65 G HN 0.696 nan 8.290 nan 0.000 0.512 66 R N -0.618 119.768 120.500 -0.190 0.000 2.282 66 R HA 0.396 4.737 4.340 0.001 0.000 0.195 66 R C -0.011 176.338 176.300 0.082 0.000 0.909 66 R CA 0.285 56.338 56.100 -0.079 0.000 1.039 66 R CB 0.374 30.623 30.300 -0.085 0.000 1.015 66 R HN 0.276 nan 8.270 nan 0.000 0.513 67 F N 1.037 120.802 119.950 -0.309 0.000 2.495 67 F HA 0.455 4.982 4.527 0.001 0.000 0.327 67 F C 0.099 175.656 175.800 -0.404 0.000 1.103 67 F CA -2.235 55.569 58.000 -0.326 0.000 0.949 67 F CB 1.297 40.108 39.000 -0.314 0.000 1.142 67 F HN -0.250 nan 8.300 nan 0.000 0.457 68 I N 4.647 125.205 120.570 -0.020 0.000 2.433 68 I HA 0.423 4.593 4.170 0.001 0.000 0.292 68 I C -0.174 176.026 176.117 0.139 0.000 1.001 68 I CA -0.756 60.574 61.300 0.050 0.000 1.119 68 I CB 1.807 39.820 38.000 0.022 0.000 1.289 68 I HN 0.530 nan 8.210 nan 0.000 0.438 69 I N 5.730 126.481 120.570 0.303 0.000 2.562 69 I HA 0.649 4.819 4.170 0.001 0.000 0.301 69 I C -0.145 176.092 176.117 0.201 0.000 1.003 69 I CA 0.136 61.585 61.300 0.248 0.000 1.127 69 I CB 1.627 39.822 38.000 0.326 0.000 1.304 69 I HN 0.842 nan 8.210 nan 0.000 0.446 70 S N 5.655 121.470 115.700 0.191 0.000 2.661 70 S HA 0.722 5.193 4.470 0.001 0.000 0.268 70 S C -1.293 173.421 174.600 0.190 0.000 1.162 70 S CA -1.101 57.194 58.200 0.158 0.000 0.817 70 S CB 1.882 65.149 63.200 0.112 0.000 1.141 70 S HN 0.870 nan 8.310 nan 0.000 0.477 71 R N 0.135 120.740 120.500 0.174 0.000 2.515 71 R HA 0.584 4.924 4.340 0.001 0.000 0.278 71 R C -1.749 174.665 176.300 0.190 0.000 1.107 71 R CA -0.700 55.542 56.100 0.237 0.000 0.945 71 R CB 0.899 31.385 30.300 0.310 0.000 1.219 71 R HN 0.504 nan 8.270 nan 0.000 0.434 72 N N 2.519 121.298 118.700 0.132 0.000 2.521 72 N HA 0.078 4.819 4.740 0.001 0.000 0.236 72 N C -0.543 175.007 175.510 0.067 0.000 1.067 72 N CA -0.288 52.802 53.050 0.067 0.000 0.939 72 N CB 0.686 39.176 38.487 0.005 0.000 1.201 72 N HN 0.619 nan 8.380 nan 0.000 0.511 73 N N 1.949 120.738 118.700 0.148 0.000 2.635 73 N HA -0.042 4.698 4.740 0.001 0.000 0.191 73 N C 0.767 176.312 175.510 0.059 0.000 1.155 73 N CA 0.345 53.512 53.050 0.195 0.000 0.927 73 N CB 0.255 38.858 38.487 0.193 0.000 0.976 73 N HN 0.623 nan 8.380 nan 0.000 0.448 74 A N -0.705 122.114 122.820 -0.001 0.000 2.229 74 A HA 0.179 4.500 4.320 0.001 0.000 0.211 74 A C 1.416 178.958 177.584 -0.071 0.000 1.193 74 A CA 0.024 52.044 52.037 -0.027 0.000 0.879 74 A CB 0.558 19.551 19.000 -0.012 0.000 0.911 74 A HN 0.052 nan 8.150 nan 0.000 0.492 75 R N 1.384 121.821 120.500 -0.106 0.000 2.795 75 R HA 0.109 4.449 4.340 0.001 0.000 0.320 75 R C -1.303 174.870 176.300 -0.212 0.000 1.223 75 R CA -0.376 55.650 56.100 -0.123 0.000 1.305 75 R CB -0.628 29.624 30.300 -0.080 0.000 1.318 75 R HN 0.439 nan 8.270 nan 0.000 0.636 76 N N 1.541 120.047 118.700 -0.324 0.000 1.998 76 N HA -0.152 4.588 4.740 0.001 0.000 0.276 76 N C -0.338 174.754 175.510 -0.696 0.000 1.364 76 N CA 1.201 53.847 53.050 -0.673 0.000 1.034 76 N CB 0.143 38.109 38.487 -0.868 0.000 1.454 76 N HN 0.369 nan 8.380 nan 0.000 0.476 77 T N -1.302 112.946 114.554 -0.510 0.000 2.893 77 T HA 0.678 5.028 4.350 0.001 0.000 0.291 77 T C -0.622 174.051 174.700 -0.046 0.000 1.028 77 T CA -1.124 60.837 62.100 -0.231 0.000 0.995 77 T CB 1.864 70.685 68.868 -0.078 0.000 1.051 77 T HN 0.248 nan 8.240 nan 0.000 0.470 78 L N 1.186 122.507 121.223 0.164 0.000 2.370 78 L HA 0.879 5.219 4.340 0.001 0.000 0.266 78 L C -0.688 176.407 176.870 0.375 0.000 1.002 78 L CA -0.026 55.030 54.840 0.360 0.000 0.818 78 L CB 2.301 44.612 42.059 0.421 0.000 1.325 78 L HN 0.949 nan 8.230 nan 0.000 0.418 79 S N 3.037 118.982 115.700 0.408 0.000 2.806 79 S HA 0.865 5.335 4.470 0.001 0.000 0.306 79 S C -1.701 172.998 174.600 0.165 0.000 1.167 79 S CA -0.600 57.789 58.200 0.314 0.000 0.847 79 S CB 1.862 65.135 63.200 0.123 0.000 1.216 79 S HN 0.721 nan 8.310 nan 0.000 0.532 80 L N 2.489 123.566 121.223 -0.244 0.000 2.661 80 L HA 0.525 4.866 4.340 0.001 0.000 0.263 80 L C -1.357 175.254 176.870 -0.433 0.000 0.956 80 L CA -0.182 54.371 54.840 -0.478 0.000 0.918 80 L CB 1.810 43.166 42.059 -1.172 0.000 1.280 80 L HN 0.670 nan 8.230 nan 0.000 0.416 81 Q N 4.886 124.521 119.800 -0.275 0.000 2.235 81 Q HA 0.931 5.271 4.340 0.001 0.000 0.256 81 Q C -1.882 173.944 176.000 -0.290 0.000 0.951 81 Q CA -0.182 55.479 55.803 -0.236 0.000 0.890 81 Q CB 1.771 30.437 28.738 -0.121 0.000 1.279 81 Q HN 0.726 nan 8.270 nan 0.000 0.444 82 L N 1.900 123.161 121.223 0.062 0.000 2.789 82 L HA 0.540 4.881 4.340 0.001 0.000 0.258 82 L C -0.735 176.174 176.870 0.065 0.000 0.966 82 L CA -0.741 54.151 54.840 0.086 0.000 0.916 82 L CB 2.117 44.209 42.059 0.054 0.000 1.475 82 L HN 0.698 nan 8.230 nan 0.000 0.418 83 R N -0.464 120.084 120.500 0.079 0.000 2.939 83 R HA 0.509 4.850 4.340 0.001 0.000 0.254 83 R C 0.653 176.999 176.300 0.077 0.000 1.123 83 R CA -0.251 55.887 56.100 0.063 0.000 1.020 83 R CB 1.904 32.236 30.300 0.054 0.000 1.206 83 R HN 0.765 nan 8.270 nan 0.000 0.491 84 S N 0.149 115.889 115.700 0.067 0.000 2.406 84 S HA -0.112 4.359 4.470 0.001 0.000 0.228 84 S C 1.234 175.886 174.600 0.088 0.000 1.020 84 S CA 0.871 59.117 58.200 0.078 0.000 0.965 84 S CB -0.188 63.050 63.200 0.064 0.000 0.798 84 S HN 0.575 nan 8.310 nan 0.000 0.488 85 E N 2.048 122.296 120.200 0.079 0.000 2.233 85 E HA -0.163 4.188 4.350 0.001 0.000 0.199 85 E C 0.947 177.619 176.600 0.119 0.000 1.004 85 E CA 1.403 57.855 56.400 0.086 0.000 0.819 85 E CB -0.356 29.388 29.700 0.073 0.000 0.738 85 E HN 0.572 nan 8.360 nan 0.000 0.478 86 D N 0.306 120.798 120.400 0.154 0.000 2.349 86 D HA -0.018 4.623 4.640 0.001 0.000 0.224 86 D C -0.027 176.416 176.300 0.238 0.000 1.029 86 D CA 0.404 54.546 54.000 0.237 0.000 0.879 86 D CB -0.122 40.860 40.800 0.304 0.000 0.906 86 D HN 0.061 nan 8.370 nan 0.000 0.528 87 T N 1.281 115.932 114.554 0.161 0.000 2.946 87 T HA 0.404 4.755 4.350 0.001 0.000 0.311 87 T C 0.390 175.145 174.700 0.091 0.000 1.063 87 T CA 0.200 62.383 62.100 0.139 0.000 1.139 87 T CB 1.035 69.970 68.868 0.113 0.000 0.994 87 T HN 0.267 nan 8.240 nan 0.000 0.547 88 A N 2.772 125.623 122.820 0.052 0.000 2.395 88 A HA 0.470 4.790 4.320 0.001 0.000 0.297 88 A C -1.676 175.820 177.584 -0.146 0.000 0.966 88 A CA -0.966 51.012 52.037 -0.097 0.000 0.570 88 A CB 0.236 19.062 19.000 -0.290 0.000 1.447 88 A HN 0.688 nan 8.150 nan 0.000 0.511 89 I N 0.927 121.360 120.570 -0.229 0.000 2.331 89 I HA 0.430 4.601 4.170 0.001 0.000 0.292 89 I C -1.000 174.847 176.117 -0.450 0.000 0.998 89 I CA -0.277 60.856 61.300 -0.278 0.000 1.267 89 I CB 0.965 38.776 38.000 -0.315 0.000 1.386 89 I HN 0.562 nan 8.210 nan 0.000 0.476 90 Y N 5.526 125.713 120.300 -0.188 0.000 2.342 90 Y HA 0.440 4.991 4.550 0.001 0.000 0.334 90 Y C -0.626 175.290 175.900 0.027 0.000 1.067 90 Y CA -0.161 57.951 58.100 0.021 0.000 1.128 90 Y CB 1.164 39.673 38.460 0.082 0.000 1.200 90 Y HN 0.332 nan 8.280 nan 0.000 0.464 91 Y N 1.484 122.035 120.300 0.420 0.000 2.376 91 Y HA 0.391 4.942 4.550 0.001 0.000 0.340 91 Y C -0.336 175.519 175.900 -0.074 0.000 0.965 91 Y CA -1.477 56.746 58.100 0.205 0.000 1.078 91 Y CB 1.611 40.225 38.460 0.255 0.000 1.193 91 Y HN 0.624 nan 8.280 nan 0.000 0.452 92 c N 3.667 122.166 118.600 -0.167 0.000 2.285 92 c HA 0.814 5.384 4.570 0.001 0.000 0.335 92 c C -0.207 173.624 174.090 -0.433 0.000 1.267 92 c CA 0.117 56.002 56.329 -0.739 0.000 1.762 92 c CB -1.238 40.888 42.510 -0.640 0.000 2.365 92 c HN 0.877 nan 8.230 nan 0.000 0.527 93 T N 5.945 120.171 114.554 -0.546 0.000 2.893 93 T HA 0.493 4.844 4.350 0.001 0.000 0.291 93 T C -0.693 173.789 174.700 -0.364 0.000 1.028 93 T CA -0.526 61.214 62.100 -0.599 0.000 0.995 93 T CB 1.288 69.458 68.868 -1.164 0.000 1.051 93 T HN 0.721 nan 8.240 nan 0.000 0.470 94 R N 2.253 122.613 120.500 -0.232 0.000 2.265 94 R HA 0.295 4.636 4.340 0.001 0.000 0.328 94 R C -1.177 175.123 176.300 -0.001 0.000 0.969 94 R CA -0.545 55.513 56.100 -0.071 0.000 0.832 94 R CB 0.183 30.431 30.300 -0.087 0.000 1.139 94 R HN 0.684 nan 8.270 nan 0.000 0.457 95 Y N 1.263 121.583 120.300 0.034 0.000 2.457 95 Y HA -0.040 4.510 4.550 0.001 0.000 0.341 95 Y C 1.461 177.359 175.900 -0.005 0.000 1.240 95 Y CA 1.421 59.562 58.100 0.069 0.000 1.437 95 Y CB 0.858 39.338 38.460 0.034 0.000 1.328 95 Y HN 0.584 nan 8.280 nan 0.000 0.588 96 S N 0.291 116.089 115.700 0.163 0.000 2.641 96 S HA 0.040 4.511 4.470 0.001 0.000 0.261 96 S C 1.315 175.959 174.600 0.073 0.000 1.257 96 S CA -0.091 58.146 58.200 0.062 0.000 0.983 96 S CB 0.361 63.557 63.200 -0.006 0.000 0.990 96 S HN 0.785 nan 8.310 nan 0.000 0.572 97 S N 0.512 116.233 115.700 0.034 0.000 2.383 97 S HA -0.048 4.422 4.470 0.001 0.000 0.227 97 S C 0.507 175.110 174.600 0.005 0.000 1.026 97 S CA 0.735 58.950 58.200 0.024 0.000 0.981 97 S CB -0.360 62.852 63.200 0.020 0.000 0.818 97 S HN 0.749 nan 8.310 nan 0.000 0.472 98 D N 3.683 124.082 120.400 -0.002 0.000 2.456 98 D HA 0.378 5.018 4.640 0.001 0.000 0.219 98 D C -3.080 173.214 176.300 -0.010 0.000 1.126 98 D CA -2.684 51.304 54.000 -0.020 0.000 0.890 98 D CB 1.098 41.881 40.800 -0.029 0.000 1.025 98 D HN 0.115 nan 8.370 nan 0.000 0.511 99 P HA 0.204 nan 4.420 nan 0.000 0.275 99 P C -1.015 176.323 177.300 0.063 0.000 1.276 99 P CA -0.191 62.926 63.100 0.029 0.000 0.782 99 P CB -0.077 31.520 31.700 -0.171 0.000 0.851 100 F N 1.789 121.569 119.950 -0.284 0.000 2.522 100 F HA 0.338 4.865 4.527 0.001 0.000 0.324 100 F C 1.104 176.785 175.800 -0.199 0.000 1.077 100 F CA -0.761 57.023 58.000 -0.361 0.000 0.944 100 F CB 1.291 39.968 39.000 -0.538 0.000 1.175 100 F HN 0.200 nan 8.300 nan 0.000 0.468 101 D N -0.608 119.757 120.400 -0.057 0.000 2.463 101 D HA 0.065 4.705 4.640 0.001 0.000 0.237 101 D C -0.408 175.660 176.300 -0.387 0.000 1.013 101 D CA 0.710 54.578 54.000 -0.221 0.000 0.910 101 D CB -0.228 40.377 40.800 -0.324 0.000 1.080 101 D HN 0.353 nan 8.370 nan 0.000 0.498 102 Y N -1.163 119.151 120.300 0.024 0.000 2.509 102 Y HA 0.523 5.074 4.550 0.001 0.000 0.341 102 Y C -0.796 175.156 175.900 0.087 0.000 1.038 102 Y CA -1.160 56.989 58.100 0.081 0.000 1.089 102 Y CB 1.483 39.917 38.460 -0.043 0.000 1.241 102 Y HN -0.189 nan 8.280 nan 0.000 0.468 103 W N 0.466 121.800 121.300 0.057 0.000 2.819 103 W HA 0.658 5.318 4.660 0.001 0.000 0.337 103 W C 0.305 176.846 176.519 0.037 0.000 1.077 103 W CA -1.476 55.847 57.345 -0.037 0.000 1.226 103 W CB 1.271 30.619 29.460 -0.187 0.000 1.419 103 W HN 0.695 nan 8.180 nan 0.000 0.502 104 G N 0.945 109.905 108.800 0.267 0.000 2.631 104 G HA2 0.162 4.122 3.960 0.001 0.000 0.271 104 G HA3 0.162 4.122 3.960 0.001 0.000 0.271 104 G C 0.235 175.357 174.900 0.369 0.000 1.302 104 G CA -0.164 45.085 45.100 0.248 0.000 1.002 104 G HN 0.547 nan 8.290 nan 0.000 0.519 105 Q N -0.710 119.249 119.800 0.266 0.000 2.269 105 Q HA 0.357 4.698 4.340 0.001 0.000 0.201 105 Q C 1.152 177.303 176.000 0.251 0.000 0.946 105 Q CA 1.031 56.981 55.803 0.246 0.000 0.877 105 Q CB 0.313 29.135 28.738 0.141 0.000 0.963 105 Q HN 1.171 nan 8.270 nan 0.000 0.472 106 G N 0.031 108.926 108.800 0.158 0.000 2.640 106 G HA2 0.033 3.994 3.960 0.001 0.000 0.686 106 G HA3 0.033 3.994 3.960 0.001 0.000 0.686 106 G C -0.635 174.252 174.900 -0.022 0.000 1.229 106 G CA -0.569 44.475 45.100 -0.093 0.000 0.796 106 G HN 0.164 nan 8.290 nan 0.000 0.654 107 T N -0.769 113.785 114.554 0.000 0.000 2.879 107 T HA 0.687 5.038 4.350 0.001 0.000 0.290 107 T C 0.046 174.777 174.700 0.051 0.000 0.993 107 T CA -0.356 61.766 62.100 0.038 0.000 0.975 107 T CB 1.873 70.782 68.868 0.068 0.000 0.981 107 T HN 0.860 nan 8.240 nan 0.000 0.439 108 T N 4.384 118.951 114.554 0.021 0.000 2.851 108 T HA 0.372 4.723 4.350 0.001 0.000 0.298 108 T C -0.048 174.691 174.700 0.064 0.000 0.977 108 T CA -0.584 61.539 62.100 0.038 0.000 1.126 108 T CB 0.352 69.223 68.868 0.004 0.000 0.916 108 T HN 0.557 nan 8.240 nan 0.000 0.529 109 L N 3.180 124.478 121.223 0.124 0.000 2.317 109 L HA 0.527 4.868 4.340 0.001 0.000 0.281 109 L C -0.383 176.540 176.870 0.088 0.000 1.024 109 L CA -0.478 54.414 54.840 0.085 0.000 0.810 109 L CB 1.734 43.869 42.059 0.126 0.000 1.240 109 L HN 0.609 nan 8.230 nan 0.000 0.427 110 T N 3.735 118.328 114.554 0.064 0.000 2.792 110 T HA 0.426 4.777 4.350 0.001 0.000 0.280 110 T C -0.561 174.202 174.700 0.105 0.000 0.990 110 T CA -0.299 61.853 62.100 0.087 0.000 0.960 110 T CB 1.816 70.719 68.868 0.057 0.000 0.939 110 T HN 0.296 nan 8.240 nan 0.000 0.439 111 V N 3.345 123.331 119.914 0.120 0.000 2.334 111 V HA 0.778 4.899 4.120 0.001 0.000 0.281 111 V C -0.065 176.106 176.094 0.128 0.000 1.016 111 V CA -0.269 62.096 62.300 0.107 0.000 0.832 111 V CB 1.233 33.112 31.823 0.092 0.000 0.999 111 V HN 0.930 nan 8.190 nan 0.000 0.439 112 S N 3.057 118.840 115.700 0.139 0.000 2.567 112 S HA 0.391 4.862 4.470 0.001 0.000 0.270 112 S C 0.276 174.924 174.600 0.080 0.000 1.152 112 S CA -0.276 58.002 58.200 0.131 0.000 0.835 112 S CB 2.218 65.576 63.200 0.263 0.000 1.115 112 S HN 0.535 nan 8.310 nan 0.000 0.459 113 S N 1.433 117.137 115.700 0.007 0.000 2.614 113 S HA 0.445 4.915 4.470 0.001 0.000 0.230 113 S C 0.482 175.028 174.600 -0.090 0.000 0.952 113 S CA 0.101 58.287 58.200 -0.024 0.000 0.949 113 S CB 0.097 63.279 63.200 -0.030 0.000 0.786 113 S HN 0.909 nan 8.310 nan 0.000 0.478 114 A N 1.963 124.667 122.820 -0.193 0.000 2.340 114 A HA 0.481 4.801 4.320 0.001 0.000 0.268 114 A C 0.251 177.768 177.584 -0.113 0.000 1.100 114 A CA -0.448 51.380 52.037 -0.350 0.000 0.803 114 A CB 0.455 18.822 19.000 -1.055 0.000 1.043 114 A HN 0.295 nan 8.150 nan 0.000 0.488 115 K N 1.230 121.591 120.400 -0.065 0.000 2.174 115 K HA 0.326 4.647 4.320 0.001 0.000 0.275 115 K C 0.455 177.130 176.600 0.125 0.000 1.015 115 K CA -0.070 56.240 56.287 0.040 0.000 0.933 115 K CB 0.598 33.107 32.500 0.015 0.000 1.025 115 K HN 0.870 nan 8.250 nan 0.000 0.463 116 T N 0.507 115.180 114.554 0.199 0.000 2.903 116 T HA 0.120 4.470 4.350 0.001 0.000 0.314 116 T C -0.069 174.760 174.700 0.215 0.000 1.078 116 T CA -0.228 62.048 62.100 0.293 0.000 1.114 116 T CB 0.813 69.835 68.868 0.256 0.000 0.987 116 T HN 0.475 nan 8.240 nan 0.000 0.548 117 T N 4.340 119.039 114.554 0.243 0.000 2.893 117 T HA 0.557 4.908 4.350 0.001 0.000 0.293 117 T C -2.566 172.192 174.700 0.095 0.000 1.027 117 T CA -1.074 61.113 62.100 0.145 0.000 0.988 117 T CB 1.991 70.930 68.868 0.118 0.000 1.043 117 T HN 0.623 nan 8.240 nan 0.000 0.461 118 P HA 0.251 nan 4.420 nan 0.000 0.272 118 P C -2.772 174.467 177.300 -0.102 0.000 1.254 118 P CA -1.010 62.055 63.100 -0.059 0.000 0.795 118 P CB -0.288 31.416 31.700 0.006 0.000 1.022 119 P HA 0.240 nan 4.420 nan 0.000 0.287 119 P C -1.010 176.226 177.300 -0.107 0.000 1.290 119 P CA -0.606 62.449 63.100 -0.074 0.000 0.889 119 P CB 1.217 32.843 31.700 -0.124 0.000 1.190 120 S N -0.014 115.597 115.700 -0.148 0.000 2.478 120 S HA 0.439 4.909 4.470 0.001 0.000 0.312 120 S C -0.171 174.121 174.600 -0.512 0.000 1.094 120 S CA -0.650 57.348 58.200 -0.337 0.000 1.081 120 S CB 1.010 64.001 63.200 -0.347 0.000 1.007 120 S HN 0.198 nan 8.310 nan 0.000 0.475 121 V N 4.245 123.862 119.914 -0.494 0.000 2.398 121 V HA 0.485 4.605 4.120 0.001 0.000 0.286 121 V C -1.325 174.508 176.094 -0.434 0.000 1.026 121 V CA -0.543 61.543 62.300 -0.357 0.000 0.868 121 V CB 0.559 32.261 31.823 -0.201 0.000 0.982 121 V HN 0.816 nan 8.190 nan 0.000 0.443 122 Y N 5.816 126.129 120.300 0.022 0.000 2.485 122 Y HA 0.618 5.168 4.550 0.000 0.000 0.345 122 Y C -2.213 173.710 175.900 0.039 0.000 0.998 122 Y CA -3.011 55.106 58.100 0.027 0.000 1.059 122 Y CB 1.970 40.450 38.460 0.033 0.000 1.234 122 Y HN 0.411 nan 8.280 nan 0.000 0.461 123 P HA 0.283 nan 4.420 nan 0.000 0.281 123 P C -1.306 176.089 177.300 0.158 0.000 1.249 123 P CA -0.289 62.907 63.100 0.160 0.000 0.810 123 P CB 1.607 33.384 31.700 0.128 0.000 1.008 124 L N 1.515 122.832 121.223 0.157 0.000 2.349 124 L HA 0.631 4.971 4.340 0.001 0.000 0.278 124 L C 0.399 177.335 176.870 0.110 0.000 0.996 124 L CA -0.984 53.927 54.840 0.119 0.000 0.825 124 L CB 0.742 42.873 42.059 0.119 0.000 1.243 124 L HN 0.479 nan 8.230 nan 0.000 0.412 125 A N 4.543 127.411 122.820 0.080 0.000 2.330 125 A HA 0.817 5.137 4.320 0.001 0.000 0.329 125 A C -1.567 176.045 177.584 0.047 0.000 1.135 125 A CA -1.333 50.744 52.037 0.067 0.000 0.817 125 A CB 0.764 19.799 19.000 0.058 0.000 1.269 125 A HN 0.618 nan 8.150 nan 0.000 0.469 126 P HA -0.199 nan 4.420 nan 0.000 0.221 126 P C 1.177 178.490 177.300 0.021 0.000 1.153 126 P CA 2.888 66.003 63.100 0.026 0.000 0.858 126 P CB 0.178 31.890 31.700 0.020 0.000 0.783 127 G N -3.074 105.740 108.800 0.022 0.000 4.492 127 G HA2 -0.259 3.701 3.960 0.001 0.000 0.265 127 G HA3 -0.259 3.701 3.960 0.001 0.000 0.265 127 G C 0.830 175.738 174.900 0.013 0.000 1.702 127 G CA 0.207 45.318 45.100 0.018 0.000 1.266 127 G HN 0.345 nan 8.290 nan 0.000 0.643 128 S N 0.676 116.382 115.700 0.010 0.000 2.393 128 S HA 0.568 5.038 4.470 0.001 0.000 0.255 128 S C 1.949 176.554 174.600 0.008 0.000 1.210 128 S CA 0.830 59.034 58.200 0.008 0.000 1.013 128 S CB 0.316 63.519 63.200 0.005 0.000 1.055 128 S HN 1.775 nan 8.310 nan 0.000 0.483 129 A N 0.129 122.953 122.820 0.007 0.000 2.330 129 A HA 0.364 4.684 4.320 0.001 0.000 0.207 129 A C 0.933 178.521 177.584 0.007 0.000 1.261 129 A CA 1.060 53.101 52.037 0.006 0.000 0.753 129 A CB -2.002 17.000 19.000 0.005 0.000 0.754 129 A HN 1.701 nan 8.150 nan 0.000 0.512 134 T N 0.029 114.584 114.554 0.003 0.000 2.727 134 T HA 0.640 4.991 4.350 0.001 0.000 0.298 134 T C 0.147 174.847 174.700 0.001 0.000 0.942 134 T CA -0.549 61.553 62.100 0.002 0.000 0.997 134 T CB 0.283 69.152 68.868 0.002 0.000 0.917 134 T HN 0.587 nan 8.240 nan 0.000 0.487 135 N N 2.102 120.802 118.700 0.000 0.000 2.946 135 N HA 0.246 4.986 4.740 0.001 0.000 0.213 135 N C 0.550 176.059 175.510 -0.001 0.000 1.440 135 N CA 0.067 53.117 53.050 -0.000 0.000 0.745 135 N CB 0.301 38.788 38.487 0.001 0.000 1.471 135 N HN 0.590 nan 8.380 nan 0.000 0.569 136 S N -0.028 115.671 115.700 -0.002 0.000 1.885 136 S HA -0.317 4.154 4.470 0.001 0.000 0.220 136 S C 0.144 174.740 174.600 -0.007 0.000 0.988 136 S CA 1.767 59.965 58.200 -0.004 0.000 1.627 136 S CB -0.823 62.375 63.200 -0.004 0.000 2.182 136 S HN 0.631 nan 8.310 nan 0.000 0.556 137 M N 0.649 120.245 119.600 -0.007 0.000 2.518 137 M HA 0.649 5.130 4.480 0.001 0.000 0.300 137 M C -0.889 175.404 176.300 -0.012 0.000 1.175 137 M CA -0.625 54.668 55.300 -0.013 0.000 0.890 137 M CB 2.742 35.333 32.600 -0.015 0.000 1.710 137 M HN 0.225 nan 8.290 nan 0.000 0.453 138 V N -1.487 118.416 119.914 -0.019 0.000 2.735 138 V HA 0.771 4.891 4.120 0.001 0.000 0.310 138 V C -0.580 175.496 176.094 -0.030 0.000 1.061 138 V CA -0.549 61.741 62.300 -0.016 0.000 0.913 138 V CB 1.706 33.523 31.823 -0.010 0.000 1.005 138 V HN 0.827 nan 8.190 nan 0.000 0.428 139 T N 6.065 120.610 114.554 -0.016 0.000 2.749 139 T HA 0.764 5.115 4.350 0.001 0.000 0.287 139 T C -0.559 174.137 174.700 -0.007 0.000 0.970 139 T CA -0.186 61.904 62.100 -0.018 0.000 0.980 139 T CB 0.898 69.776 68.868 0.016 0.000 0.924 139 T HN 0.487 nan 8.240 nan 0.000 0.456 140 L N 2.035 123.237 121.223 -0.035 0.000 2.257 140 L HA 1.018 5.358 4.340 0.001 0.000 0.257 140 L C 0.680 177.589 176.870 0.066 0.000 1.033 140 L CA -0.514 54.339 54.840 0.023 0.000 0.835 140 L CB 1.537 43.607 42.059 0.018 0.000 1.398 140 L HN 0.898 nan 8.230 nan 0.000 0.429 141 G N -1.427 107.527 108.800 0.257 0.000 2.313 141 G HA2 0.416 4.377 3.960 0.001 0.000 0.296 141 G HA3 0.416 4.377 3.960 0.001 0.000 0.296 141 G C -2.115 173.051 174.900 0.444 0.000 1.356 141 G CA -0.512 44.881 45.100 0.488 0.000 0.833 141 G HN 0.652 nan 8.290 nan 0.000 0.552 142 c N -0.660 118.187 118.600 0.412 0.000 2.454 142 c HA 0.852 5.423 4.570 0.001 0.000 0.336 142 c C -0.409 173.796 174.090 0.193 0.000 1.189 142 c CA -0.462 55.989 56.329 0.204 0.000 1.877 142 c CB 1.074 43.609 42.510 0.041 0.000 2.348 142 c HN 0.833 nan 8.230 nan 0.000 0.508 143 L N 3.504 124.822 121.223 0.158 0.000 2.343 143 L HA 0.714 5.054 4.340 0.001 0.000 0.278 143 L C -0.893 176.038 176.870 0.103 0.000 0.996 143 L CA 0.053 54.991 54.840 0.164 0.000 0.831 143 L CB 1.393 43.581 42.059 0.216 0.000 1.232 143 L HN 0.457 nan 8.230 nan 0.000 0.413 144 V N 4.977 124.956 119.914 0.108 0.000 2.334 144 V HA 0.568 4.688 4.120 0.001 0.000 0.281 144 V C -0.268 175.933 176.094 0.179 0.000 1.016 144 V CA -0.605 61.746 62.300 0.085 0.000 0.832 144 V CB 1.249 33.120 31.823 0.080 0.000 0.999 144 V HN 0.750 nan 8.190 nan 0.000 0.439 145 K N 3.489 123.955 120.400 0.109 0.000 2.324 145 K HA 0.723 5.044 4.320 0.001 0.000 0.253 145 K C 0.317 176.982 176.600 0.108 0.000 0.932 145 K CA 0.360 56.719 56.287 0.121 0.000 0.799 145 K CB 1.629 34.220 32.500 0.151 0.000 1.154 145 K HN 0.956 nan 8.250 nan 0.000 0.425 146 G N 3.471 112.314 108.800 0.072 0.000 2.341 146 G HA2 -0.241 3.719 3.960 0.001 0.000 0.278 146 G HA3 -0.241 3.719 3.960 0.001 0.000 0.278 146 G C -0.723 174.230 174.900 0.089 0.000 1.111 146 G CA 0.743 45.873 45.100 0.051 0.000 0.982 146 G HN 0.697 nan 8.290 nan 0.000 0.502 147 Y N -2.126 118.214 120.300 0.067 0.000 2.659 147 Y HA 0.909 5.459 4.550 0.000 0.000 0.333 147 Y C -0.462 175.600 175.900 0.269 0.000 1.064 147 Y CA -3.138 54.964 58.100 0.003 0.000 1.141 147 Y CB 1.511 39.816 38.460 -0.257 0.000 1.316 147 Y HN 0.668 nan 8.280 nan 0.000 0.509 148 F N 1.995 122.135 119.950 0.318 0.000 2.662 148 F HA 0.480 5.007 4.527 0.001 0.000 0.319 148 F C -3.080 172.955 175.800 0.391 0.000 1.079 148 F CA -1.618 56.608 58.000 0.376 0.000 1.062 148 F CB 1.717 40.823 39.000 0.177 0.000 1.299 148 F HN 0.479 nan 8.300 nan 0.000 0.487 149 P HA 0.197 nan 4.420 nan 0.000 0.302 149 P C -1.071 176.225 177.300 -0.007 0.000 1.307 149 P CA -0.153 62.655 63.100 -0.487 0.000 0.754 149 P CB 0.975 32.370 31.700 -0.509 0.000 1.298 150 E N 0.336 120.425 120.200 -0.185 0.000 2.227 150 E HA 0.400 4.750 4.350 0.001 0.000 0.282 150 E C -1.954 174.579 176.600 -0.112 0.000 1.015 150 E CA -1.096 55.212 56.400 -0.153 0.000 0.823 150 E CB 0.572 30.072 29.700 -0.332 0.000 1.081 150 E HN 0.375 nan 8.360 nan 0.000 0.396 151 P HA 0.438 nan 4.420 nan 0.000 0.299 151 P C -1.228 175.969 177.300 -0.172 0.000 1.329 151 P CA -0.765 62.255 63.100 -0.134 0.000 1.073 151 P CB 1.615 33.245 31.700 -0.116 0.000 1.510 152 V N -2.527 117.244 119.914 -0.238 0.000 3.001 152 V HA 0.851 4.971 4.120 0.001 0.000 0.314 152 V C -0.555 175.443 176.094 -0.160 0.000 1.099 152 V CA -0.640 61.509 62.300 -0.252 0.000 0.989 152 V CB 1.735 33.301 31.823 -0.429 0.000 1.040 152 V HN 0.564 nan 8.190 nan 0.000 0.434 153 T N 1.551 116.024 114.554 -0.135 0.000 2.809 153 T HA 0.705 5.056 4.350 0.001 0.000 0.284 153 T C -0.261 174.370 174.700 -0.116 0.000 0.992 153 T CA -0.358 61.681 62.100 -0.102 0.000 0.957 153 T CB 1.585 70.402 68.868 -0.086 0.000 0.942 153 T HN 0.606 nan 8.240 nan 0.000 0.439 163 S N -0.794 114.921 115.700 0.025 0.000 3.119 163 S HA -0.228 4.243 4.470 0.001 0.000 0.298 163 S C 1.317 175.928 174.600 0.018 0.000 1.294 163 S CA 2.175 60.380 58.200 0.007 0.000 1.091 163 S CB -1.089 62.114 63.200 0.004 0.000 1.271 163 S HN 1.124 nan 8.310 nan 0.000 0.693 164 G N -1.327 107.499 108.800 0.043 0.000 2.296 164 G HA2 -0.198 3.762 3.960 0.001 0.000 0.188 164 G HA3 -0.198 3.762 3.960 0.001 0.000 0.188 164 G C 0.719 175.645 174.900 0.043 0.000 1.000 164 G CA 0.591 45.715 45.100 0.041 0.000 0.672 164 G HN 0.678 nan 8.290 nan 0.000 0.483 165 S N -0.143 115.584 115.700 0.045 0.000 2.371 165 S HA 0.191 4.662 4.470 0.001 0.000 0.224 165 S C 1.125 175.749 174.600 0.041 0.000 1.029 165 S CA 0.367 58.588 58.200 0.034 0.000 0.978 165 S CB 0.011 63.230 63.200 0.031 0.000 0.833 165 S HN 0.390 nan 8.310 nan 0.000 0.466 166 L N 1.876 123.144 121.223 0.075 0.000 2.342 166 L HA 0.203 4.544 4.340 0.001 0.000 0.285 166 L C 0.937 177.846 176.870 0.065 0.000 1.095 166 L CA -0.097 54.780 54.840 0.061 0.000 0.843 166 L CB 1.012 43.141 42.059 0.115 0.000 1.201 166 L HN 0.141 nan 8.230 nan 0.000 0.445 167 S N 0.509 116.212 115.700 0.005 0.000 2.882 167 S HA 0.063 4.533 4.470 0.001 0.000 0.258 167 S C 0.756 175.327 174.600 -0.048 0.000 1.081 167 S CA -0.003 58.195 58.200 -0.003 0.000 0.886 167 S CB 0.447 63.648 63.200 0.002 0.000 0.855 167 S HN 0.614 nan 8.310 nan 0.000 0.467 168 S N 0.376 116.038 115.700 -0.063 0.000 2.641 168 S HA 0.574 5.045 4.470 0.001 0.000 0.261 168 S C 0.832 175.341 174.600 -0.151 0.000 1.257 168 S CA 0.666 58.811 58.200 -0.092 0.000 0.983 168 S CB 0.030 63.187 63.200 -0.071 0.000 0.990 168 S HN 1.339 nan 8.310 nan 0.000 0.572 172 H N 0.181 119.179 119.070 -0.120 0.000 3.042 172 H HA 0.687 5.243 4.556 0.001 0.000 0.345 172 H C -1.299 173.796 175.328 -0.387 0.000 1.052 172 H CA -0.082 55.779 56.048 -0.312 0.000 1.311 172 H CB 2.326 31.822 29.762 -0.444 0.000 1.810 172 H HN 0.917 nan 8.280 nan 0.000 0.505 173 T N 4.648 119.035 114.554 -0.279 0.000 2.934 173 T HA 0.279 4.630 4.350 0.001 0.000 0.328 173 T C 0.041 174.646 174.700 -0.158 0.000 1.068 173 T CA -0.575 61.462 62.100 -0.105 0.000 1.018 173 T CB -0.158 68.724 68.868 0.022 0.000 1.009 173 T HN 0.167 nan 8.240 nan 0.000 0.471 174 F N 3.172 123.194 119.950 0.121 0.000 2.484 174 F HA 0.311 4.839 4.527 0.001 0.000 0.360 174 F C -1.567 174.285 175.800 0.086 0.000 1.101 174 F CA -2.110 55.947 58.000 0.094 0.000 1.251 174 F CB -0.277 38.774 39.000 0.085 0.000 1.132 174 F HN 0.298 nan 8.300 nan 0.000 0.570 175 P HA -0.071 nan 4.420 nan 0.000 0.265 175 P C -0.848 176.562 177.300 0.184 0.000 1.167 175 P CA 0.267 63.462 63.100 0.159 0.000 0.760 175 P CB 0.380 32.162 31.700 0.137 0.000 0.783 176 A N 3.338 126.249 122.820 0.152 0.000 2.401 176 A HA 0.395 4.716 4.320 0.001 0.000 0.259 176 A C -0.208 177.506 177.584 0.217 0.000 1.103 176 A CA -0.271 51.871 52.037 0.174 0.000 0.789 176 A CB 0.139 19.190 19.000 0.084 0.000 1.035 176 A HN 0.363 nan 8.150 nan 0.000 0.491 177 V N 3.284 123.319 119.914 0.202 0.000 2.427 177 V HA 0.354 4.474 4.120 0.001 0.000 0.286 177 V C -0.157 176.033 176.094 0.159 0.000 1.034 177 V CA -0.629 61.768 62.300 0.161 0.000 0.893 177 V CB 1.118 32.996 31.823 0.092 0.000 0.982 177 V HN 0.785 nan 8.190 nan 0.000 0.452 178 L N 4.704 125.966 121.223 0.065 0.000 2.261 178 L HA 0.411 4.751 4.340 0.001 0.000 0.289 178 L C 0.495 177.293 176.870 -0.121 0.000 1.059 178 L CA 0.881 55.597 54.840 -0.207 0.000 0.816 178 L CB 0.791 42.598 42.059 -0.420 0.000 1.191 178 L HN 0.797 nan 8.230 nan 0.000 0.431 179 Q N 1.756 121.494 119.800 -0.103 0.000 2.961 179 Q HA 0.346 4.687 4.340 0.001 0.000 0.300 179 Q C 0.103 176.046 176.000 -0.095 0.000 1.143 179 Q CA -0.180 55.580 55.803 -0.071 0.000 0.398 179 Q CB 0.507 29.222 28.738 -0.040 0.000 5.422 179 Q HN 0.788 nan 8.270 nan 0.000 0.333 184 L N 1.304 122.428 121.223 -0.165 0.000 2.385 184 L HA 0.467 4.807 4.340 0.001 0.000 0.273 184 L C -0.476 176.323 176.870 -0.120 0.000 0.990 184 L CA -0.825 53.978 54.840 -0.061 0.000 0.821 184 L CB 1.564 43.597 42.059 -0.043 0.000 1.279 184 L HN -0.161 nan 8.230 nan 0.000 0.412 185 Y N 0.836 121.002 120.300 -0.224 0.000 2.334 185 Y HA 0.458 5.008 4.550 0.000 0.000 0.325 185 Y C 0.619 176.296 175.900 -0.372 0.000 1.308 185 Y CA -0.155 57.724 58.100 -0.369 0.000 1.389 185 Y CB 1.436 39.471 38.460 -0.708 0.000 1.328 185 Y HN 0.400 nan 8.280 nan 0.000 0.532 186 T N 2.682 117.233 114.554 -0.006 0.000 2.993 186 T HA 0.574 4.924 4.350 0.001 0.000 0.312 186 T C -1.637 173.150 174.700 0.145 0.000 1.115 186 T CA -0.722 61.417 62.100 0.065 0.000 1.027 186 T CB 1.386 70.296 68.868 0.071 0.000 1.116 186 T HN 0.586 nan 8.240 nan 0.000 0.464 187 L N 2.128 123.479 121.223 0.214 0.000 2.465 187 L HA 0.886 5.227 4.340 0.001 0.000 0.257 187 L C -1.081 175.921 176.870 0.220 0.000 0.988 187 L CA -0.449 54.532 54.840 0.236 0.000 0.827 187 L CB 2.080 44.312 42.059 0.288 0.000 1.397 187 L HN 0.867 nan 8.230 nan 0.000 0.410 188 S N 1.485 117.342 115.700 0.262 0.000 2.627 188 S HA 0.845 5.316 4.470 0.001 0.000 0.283 188 S C -1.006 173.851 174.600 0.428 0.000 1.127 188 S CA -0.595 57.768 58.200 0.272 0.000 0.863 188 S CB 1.853 65.160 63.200 0.178 0.000 1.121 188 S HN 0.795 nan 8.310 nan 0.000 0.479 189 S N 0.610 116.571 115.700 0.435 0.000 2.543 189 S HA 0.750 5.221 4.470 0.001 0.000 0.271 189 S C -0.760 174.162 174.600 0.536 0.000 1.148 189 S CA -0.311 58.183 58.200 0.491 0.000 0.914 189 S CB 1.240 64.701 63.200 0.435 0.000 1.096 189 S HN 1.482 nan 8.310 nan 0.000 0.471 190 S N 2.349 118.298 115.700 0.415 0.000 2.704 190 S HA 0.916 5.386 4.470 0.001 0.000 0.305 190 S C -0.683 173.812 174.600 -0.174 0.000 1.107 190 S CA -0.772 57.550 58.200 0.203 0.000 0.993 190 S CB 1.567 64.924 63.200 0.260 0.000 1.110 190 S HN 1.432 nan 8.310 nan 0.000 0.534 191 V N 0.444 120.132 119.914 -0.377 0.000 2.891 191 V HA 0.634 4.754 4.120 0.001 0.000 0.304 191 V C -1.408 174.497 176.094 -0.315 0.000 1.171 191 V CA -0.187 61.769 62.300 -0.575 0.000 0.943 191 V CB 2.185 33.224 31.823 -1.306 0.000 1.037 191 V HN 1.113 nan 8.190 nan 0.000 0.427 192 T N 6.157 120.577 114.554 -0.223 0.000 2.772 192 T HA 0.649 4.999 4.350 0.001 0.000 0.288 192 T C -0.487 174.138 174.700 -0.124 0.000 0.994 192 T CA -0.309 61.716 62.100 -0.125 0.000 0.951 192 T CB 1.123 69.952 68.868 -0.065 0.000 0.933 192 T HN 0.954 nan 8.240 nan 0.000 0.447 193 V N 2.632 122.486 119.914 -0.100 0.000 2.815 193 V HA 0.736 4.856 4.120 0.001 0.000 0.314 193 V C -2.493 173.574 176.094 -0.044 0.000 1.064 193 V CA -3.140 59.115 62.300 -0.075 0.000 0.952 193 V CB 1.403 33.184 31.823 -0.070 0.000 1.020 193 V HN 0.528 nan 8.190 nan 0.000 0.439 194 P HA 0.122 nan 4.420 nan 0.000 0.269 194 P C -0.238 177.053 177.300 -0.015 0.000 1.215 194 P CA 0.052 63.139 63.100 -0.021 0.000 0.780 194 P CB 0.579 32.269 31.700 -0.017 0.000 0.898 195 S N 1.135 116.829 115.700 -0.010 0.000 2.681 195 S HA 0.390 4.860 4.470 0.001 0.000 0.313 195 S C 0.090 174.689 174.600 -0.003 0.000 1.137 195 S CA -0.121 58.076 58.200 -0.005 0.000 1.045 195 S CB -0.615 62.584 63.200 -0.003 0.000 1.208 195 S HN 0.422 nan 8.310 nan 0.000 0.523 199 R N -1.824 118.688 120.500 0.021 0.000 2.299 199 R HA -0.123 4.218 4.340 0.001 0.000 0.153 199 R C -1.474 174.841 176.300 0.024 0.000 0.885 199 R CA 2.221 58.338 56.100 0.027 0.000 1.883 199 R CB -3.145 27.169 30.300 0.023 0.000 0.864 199 R HN 0.588 nan 8.270 nan 0.000 0.666 203 E N 2.820 123.031 120.200 0.019 0.000 2.231 203 E HA 0.495 4.846 4.350 0.001 0.000 0.277 203 E C -0.840 175.780 176.600 0.033 0.000 0.999 203 E CA -0.297 56.117 56.400 0.023 0.000 0.827 203 E CB 1.177 30.890 29.700 0.021 0.000 1.101 203 E HN 0.369 nan 8.360 nan 0.000 0.393 204 T N 1.573 116.149 114.554 0.037 0.000 2.778 204 T HA 0.065 4.416 4.350 0.001 0.000 0.282 204 T C 0.136 174.879 174.700 0.073 0.000 0.983 204 T CA 0.132 62.261 62.100 0.049 0.000 1.193 204 T CB -0.035 68.858 68.868 0.041 0.000 0.938 204 T HN 0.092 nan 8.240 nan 0.000 0.523 205 V N 6.122 126.096 119.914 0.099 0.000 2.333 205 V HA 0.347 4.467 4.120 0.001 0.000 0.274 205 V C 0.920 177.122 176.094 0.180 0.000 1.028 205 V CA -0.619 61.780 62.300 0.166 0.000 0.851 205 V CB 1.165 33.104 31.823 0.194 0.000 1.000 205 V HN 1.108 nan 8.190 nan 0.000 0.456 209 N N 3.999 122.449 118.700 -0.418 0.000 2.696 209 N HA 0.524 5.265 4.740 0.001 0.000 0.246 209 N C -0.320 175.053 175.510 -0.228 0.000 1.057 209 N CA -0.510 52.393 53.050 -0.246 0.000 0.867 209 N CB 1.924 40.308 38.487 -0.171 0.000 1.141 209 N HN 0.839 nan 8.380 nan 0.000 0.517 210 V N -0.015 119.779 119.914 -0.199 0.000 2.850 210 V HA 1.005 5.125 4.120 0.001 0.000 0.315 210 V C -0.321 175.694 176.094 -0.131 0.000 1.064 210 V CA -0.614 61.582 62.300 -0.174 0.000 0.979 210 V CB 1.505 33.221 31.823 -0.179 0.000 1.039 210 V HN 0.521 nan 8.190 nan 0.000 0.452 211 A N 2.278 125.028 122.820 -0.117 0.000 2.520 211 A HA 0.733 5.054 4.320 0.001 0.000 0.298 211 A C -1.344 176.206 177.584 -0.057 0.000 1.051 211 A CA -0.490 51.499 52.037 -0.080 0.000 0.690 211 A CB 1.457 20.409 19.000 -0.080 0.000 1.281 211 A HN 1.608 nan 8.150 nan 0.000 0.402 212 H N 3.352 122.331 119.070 -0.152 0.000 2.791 212 H HA 0.464 5.020 4.556 0.000 0.000 0.272 212 H C -2.329 172.933 175.328 -0.111 0.000 1.188 212 H CA -1.734 54.210 56.048 -0.173 0.000 1.436 212 H CB 1.292 30.941 29.762 -0.188 0.000 1.467 212 H HN 0.337 nan 8.280 nan 0.000 0.500 213 P HA -0.404 nan 4.420 nan 0.000 0.221 213 P C 1.371 178.467 177.300 -0.340 0.000 1.107 213 P CA 3.228 66.158 63.100 -0.283 0.000 0.986 213 P CB 0.040 31.594 31.700 -0.243 0.000 0.774 214 A N -1.526 120.974 122.820 -0.534 0.000 1.940 214 A HA -0.242 4.078 4.320 0.001 0.000 0.221 214 A C 1.960 179.468 177.584 -0.128 0.000 1.190 214 A CA 2.773 54.628 52.037 -0.303 0.000 0.647 214 A CB -1.339 17.509 19.000 -0.252 0.000 0.821 214 A HN 0.334 nan 8.150 nan 0.000 0.457 215 S N -1.456 114.193 115.700 -0.085 0.000 2.602 215 S HA 0.409 4.879 4.470 0.001 0.000 0.240 215 S C 0.855 175.473 174.600 0.031 0.000 0.992 215 S CA 0.452 58.695 58.200 0.070 0.000 0.971 215 S CB 0.215 63.550 63.200 0.224 0.000 0.855 215 S HN 0.653 nan 8.310 nan 0.000 0.481 216 S N 1.098 116.777 115.700 -0.034 0.000 4.158 216 S HA -0.274 4.196 4.470 0.001 0.000 0.539 216 S C 0.379 174.977 174.600 -0.002 0.000 1.860 216 S CA 1.627 59.809 58.200 -0.030 0.000 4.243 216 S CB -1.921 61.268 63.200 -0.017 0.000 0.295 216 S HN 0.771 nan 8.310 nan 0.000 0.455 217 T N 2.805 117.366 114.554 0.012 0.000 1.137 217 T HA -0.143 4.207 4.350 0.001 0.000 0.704 217 T C -0.514 174.177 174.700 -0.015 0.000 0.977 217 T CA 1.481 63.586 62.100 0.009 0.000 3.728 217 T CB -0.919 67.975 68.868 0.044 0.000 2.113 217 T HN 0.644 nan 8.240 nan 0.000 0.377 218 K N 1.642 122.024 120.400 -0.030 0.000 2.207 218 K HA 0.777 5.098 4.320 0.001 0.000 0.255 218 K C -0.505 176.063 176.600 -0.054 0.000 0.941 218 K CA -0.957 55.301 56.287 -0.047 0.000 0.825 218 K CB 2.540 35.013 32.500 -0.045 0.000 1.119 218 K HN 0.284 nan 8.250 nan 0.000 0.430 219 V N 2.189 122.059 119.914 -0.074 0.000 2.733 219 V HA 0.198 4.319 4.120 0.001 0.000 0.306 219 V C -1.427 174.611 176.094 -0.094 0.000 1.084 219 V CA -0.824 61.429 62.300 -0.078 0.000 0.905 219 V CB 2.183 33.951 31.823 -0.092 0.000 1.010 219 V HN 0.788 nan 8.190 nan 0.000 0.424 220 D N 4.476 124.829 120.400 -0.079 0.000 2.438 220 D HA 0.295 4.936 4.640 0.001 0.000 0.257 220 D C -0.468 175.791 176.300 -0.069 0.000 1.148 220 D CA -0.571 53.378 54.000 -0.085 0.000 0.902 220 D CB 1.504 42.269 40.800 -0.059 0.000 1.062 220 D HN 0.240 nan 8.370 nan 0.000 0.518 221 K N 1.279 121.629 120.400 -0.084 0.000 2.098 221 K HA 0.360 4.680 4.320 0.001 0.000 0.257 221 K C 0.271 176.860 176.600 -0.019 0.000 0.999 221 K CA -0.421 55.841 56.287 -0.042 0.000 0.924 221 K CB 2.078 34.557 32.500 -0.035 0.000 1.028 221 K HN 0.153 nan 8.250 nan 0.000 0.466 222 K N 1.967 122.378 120.400 0.018 0.000 2.203 222 K HA 0.393 4.713 4.320 0.001 0.000 0.251 222 K C -0.121 176.522 176.600 0.072 0.000 0.944 222 K CA -0.755 55.558 56.287 0.044 0.000 0.829 222 K CB 0.997 33.520 32.500 0.038 0.000 1.125 222 K HN 0.316 nan 8.250 nan 0.000 0.430 227 P HA 0.520 nan 4.420 nan 0.000 0.281 227 P C -0.524 176.794 177.300 0.029 0.000 1.286 227 P CA -0.146 62.974 63.100 0.033 0.000 0.772 227 P CB 0.503 32.219 31.700 0.026 0.000 0.862 233 C N 0.000 119.304 119.300 0.007 0.000 2.653 233 C HA 0.000 4.461 4.460 0.001 0.000 0.325 233 C CA 0.000 59.020 59.018 0.004 0.000 1.963 233 C CB 0.000 27.741 27.740 0.001 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568