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 2q4x_1_B DATA FIRST_RESID 4 DATA SEQUENCE RGVIDTWIDK HRSIYTAATR HAFVVSIRDG SVDLSSFRTW LGQDYLFVRR DATA SEQUENCE FVPFVASVLI RACKDSGESS DXEVVLGGIA SLNDEIEWFK REGSKWDVDF DATA SEQUENCE STVVPQRANQ EYGRFLEDLX SSEVKYPVIX TAFWAIEAVY QESFAHcXXX DATA SEQUENCE XXKTPVELTG AcHRWGNDGF KQYCSSVKNI AERCLENASG EVLGEAEDVL DATA SEQUENCE VRVLELEVAF WEXSRG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.225 176.300 -0.126 0.000 0.893 4 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 4 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 5 G N 1.049 109.750 108.800 -0.164 0.000 2.611 5 G HA2 0.227 4.188 3.960 0.001 0.000 0.273 5 G HA3 0.227 4.188 3.960 0.001 0.000 0.273 5 G C 0.858 175.568 174.900 -0.316 0.000 1.305 5 G CA -0.152 44.817 45.100 -0.218 0.000 1.010 5 G HN 0.304 nan 8.290 nan 0.000 0.509 6 V N 0.412 120.079 119.914 -0.412 0.000 2.214 6 V HA -0.249 3.871 4.120 0.001 0.000 0.247 6 V C 2.869 178.384 176.094 -0.965 0.000 1.051 6 V CA 2.059 63.944 62.300 -0.693 0.000 1.003 6 V CB -0.885 30.492 31.823 -0.744 0.000 0.635 6 V HN 0.614 nan 8.190 nan 0.000 0.447 7 I N 0.153 120.236 120.570 -0.811 0.000 2.194 7 I HA -0.287 3.883 4.170 0.001 0.000 0.246 7 I C 2.265 178.164 176.117 -0.363 0.000 1.093 7 I CA 1.821 62.753 61.300 -0.612 0.000 1.355 7 I CB -0.594 37.033 38.000 -0.621 0.000 1.046 7 I HN 0.350 nan 8.210 nan 0.000 0.413 8 D N 0.287 120.487 120.400 -0.334 0.000 2.265 8 D HA -0.134 4.506 4.640 0.001 0.000 0.208 8 D C 2.098 178.316 176.300 -0.135 0.000 0.977 8 D CA 1.260 55.140 54.000 -0.200 0.000 0.871 8 D CB -0.060 40.635 40.800 -0.175 0.000 0.925 8 D HN 0.323 nan 8.370 nan 0.000 0.485 9 T N -0.829 113.611 114.554 -0.190 0.000 3.009 9 T HA -0.068 4.283 4.350 0.001 0.000 0.258 9 T C 1.478 176.254 174.700 0.127 0.000 1.063 9 T CA 0.210 62.270 62.100 -0.066 0.000 1.139 9 T CB -0.012 68.798 68.868 -0.097 0.000 0.890 9 T HN 0.210 nan 8.240 nan 0.000 0.471 10 W N 1.464 122.751 121.300 -0.021 0.000 2.436 10 W HA 0.249 4.910 4.660 0.001 0.000 0.284 10 W C 1.889 178.437 176.519 0.048 0.000 1.225 10 W CA -0.631 56.733 57.345 0.031 0.000 1.271 10 W CB -1.279 28.236 29.460 0.091 0.000 1.114 10 W HN 0.284 nan 8.180 nan 0.000 0.559 11 I N 0.203 120.892 120.570 0.199 0.000 2.226 11 I HA -0.289 3.882 4.170 0.001 0.000 0.245 11 I C 2.191 178.344 176.117 0.060 0.000 1.100 11 I CA 1.548 62.880 61.300 0.052 0.000 1.374 11 I CB -0.546 37.390 38.000 -0.106 0.000 1.057 11 I HN -0.188 nan 8.210 nan 0.000 0.413 12 D N 1.096 121.526 120.400 0.050 0.000 2.078 12 D HA -0.180 4.461 4.640 0.001 0.000 0.193 12 D C 2.152 178.471 176.300 0.032 0.000 0.990 12 D CA 1.164 55.190 54.000 0.043 0.000 0.827 12 D CB -0.312 40.502 40.800 0.024 0.000 0.975 12 D HN 0.206 nan 8.370 nan 0.000 0.451 13 K N 0.054 120.452 120.400 -0.004 0.000 2.077 13 K HA -0.159 4.161 4.320 0.001 0.000 0.213 13 K C 0.952 177.402 176.600 -0.250 0.000 1.051 13 K CA 1.105 57.294 56.287 -0.162 0.000 0.929 13 K CB -0.218 32.097 32.500 -0.309 0.000 0.715 13 K HN 0.403 nan 8.250 nan 0.000 0.451 14 H N -0.185 118.949 119.070 0.108 0.000 2.579 14 H HA 0.091 4.648 4.556 0.001 0.000 0.289 14 H C 1.124 176.541 175.328 0.148 0.000 1.270 14 H CA -0.062 56.050 56.048 0.106 0.000 1.060 14 H CB 0.551 30.374 29.762 0.101 0.000 1.554 14 H HN 0.062 nan 8.280 nan 0.000 0.515 15 R N 1.520 122.134 120.500 0.190 0.000 2.200 15 R HA -0.141 4.200 4.340 0.001 0.000 0.234 15 R C 1.945 178.371 176.300 0.210 0.000 1.127 15 R CA 1.627 57.858 56.100 0.217 0.000 0.989 15 R CB -0.070 30.319 30.300 0.148 0.000 0.869 15 R HN 0.363 nan 8.270 nan 0.000 0.459 16 S N -0.800 114.995 115.700 0.159 0.000 2.388 16 S HA 0.001 4.472 4.470 0.001 0.000 0.223 16 S C 2.011 176.680 174.600 0.114 0.000 1.034 16 S CA 0.799 59.066 58.200 0.110 0.000 0.963 16 S CB -0.363 62.882 63.200 0.076 0.000 0.827 16 S HN 0.344 nan 8.310 nan 0.000 0.481 17 I N 0.525 121.186 120.570 0.151 0.000 2.361 17 I HA -0.107 4.064 4.170 0.001 0.000 0.251 17 I C 2.535 178.754 176.117 0.170 0.000 1.133 17 I CA 1.506 62.886 61.300 0.133 0.000 1.413 17 I CB -0.517 37.552 38.000 0.115 0.000 1.073 17 I HN 0.308 nan 8.210 nan 0.000 0.424 18 Y N 1.660 122.029 120.300 0.116 0.000 2.220 18 Y HA -0.199 4.351 4.550 0.001 0.000 0.291 18 Y C 2.615 178.572 175.900 0.095 0.000 1.129 18 Y CA 1.849 60.020 58.100 0.119 0.000 1.161 18 Y CB -0.659 37.891 38.460 0.150 0.000 0.997 18 Y HN -0.016 nan 8.280 nan 0.000 0.522 19 T N 0.891 115.369 114.554 -0.127 0.000 2.821 19 T HA -0.114 4.236 4.350 0.001 0.000 0.267 19 T C 2.119 176.732 174.700 -0.146 0.000 1.046 19 T CA 1.319 63.290 62.100 -0.215 0.000 1.139 19 T CB -0.691 68.143 68.868 -0.056 0.000 0.871 19 T HN 0.489 nan 8.240 nan 0.000 0.454 20 A N 1.315 124.108 122.820 -0.046 0.000 1.940 20 A HA 0.110 4.431 4.320 0.001 0.000 0.219 20 A C 2.547 180.168 177.584 0.063 0.000 1.176 20 A CA 1.840 53.873 52.037 -0.007 0.000 0.631 20 A CB -0.901 18.121 19.000 0.036 0.000 0.814 20 A HN 0.510 nan 8.150 nan 0.000 0.446 21 A N -0.772 122.087 122.820 0.066 0.000 2.016 21 A HA 0.046 4.367 4.320 0.001 0.000 0.217 21 A C 2.187 179.843 177.584 0.120 0.000 1.162 21 A CA 2.042 54.197 52.037 0.198 0.000 0.662 21 A CB -0.750 18.356 19.000 0.177 0.000 0.812 21 A HN 0.742 nan 8.150 nan 0.000 0.450 22 T N -4.978 109.489 114.554 -0.145 0.000 3.040 22 T HA 0.242 4.592 4.350 0.001 0.000 0.250 22 T C 0.864 175.380 174.700 -0.308 0.000 1.058 22 T CA -0.119 61.842 62.100 -0.232 0.000 0.988 22 T CB 0.193 68.855 68.868 -0.343 0.000 0.993 22 T HN 0.147 nan 8.240 nan 0.000 0.519 23 R N 1.364 121.704 120.500 -0.266 0.000 2.734 23 R HA 0.278 4.619 4.340 0.001 0.000 0.395 23 R C -0.510 175.659 176.300 -0.218 0.000 1.096 23 R CA -0.507 55.441 56.100 -0.254 0.000 1.071 23 R CB -0.458 29.729 30.300 -0.188 0.000 1.348 23 R HN 0.511 nan 8.270 nan 0.000 0.600 24 H N 0.115 118.958 119.070 -0.378 0.000 2.690 24 H HA 0.156 4.712 4.556 0.001 0.000 0.365 24 H C 1.036 176.225 175.328 -0.231 0.000 1.142 24 H CA 0.685 56.582 56.048 -0.251 0.000 1.417 24 H CB 1.473 31.095 29.762 -0.233 0.000 1.446 24 H HN 0.253 nan 8.280 nan 0.000 0.599 25 A N 4.721 127.500 122.820 -0.069 0.000 2.084 25 A HA -0.244 4.076 4.320 0.001 0.000 0.221 25 A C 2.093 179.751 177.584 0.124 0.000 1.161 25 A CA 1.469 53.514 52.037 0.013 0.000 0.653 25 A CB -0.833 18.159 19.000 -0.013 0.000 0.802 25 A HN 0.724 nan 8.150 nan 0.000 0.457 26 F N -0.474 119.563 119.950 0.146 0.000 2.206 26 F HA -0.025 4.502 4.527 0.001 0.000 0.298 26 F C 2.142 177.773 175.800 -0.281 0.000 1.090 26 F CA 1.632 59.614 58.000 -0.029 0.000 1.323 26 F CB -0.122 38.928 39.000 0.083 0.000 1.028 26 F HN 0.055 nan 8.300 nan 0.000 0.492 27 V N -0.412 119.213 119.914 -0.482 0.000 3.217 27 V HA -0.090 4.030 4.120 0.001 0.000 0.264 27 V C 1.801 177.598 176.094 -0.495 0.000 1.135 27 V CA 1.274 63.148 62.300 -0.711 0.000 1.142 27 V CB -0.341 30.939 31.823 -0.904 0.000 0.754 27 V HN 0.215 nan 8.190 nan 0.000 0.484 28 V N 0.918 120.625 119.914 -0.345 0.000 2.346 28 V HA -0.137 3.983 4.120 0.001 0.000 0.244 28 V C 2.756 178.689 176.094 -0.269 0.000 1.037 28 V CA 2.109 64.254 62.300 -0.258 0.000 1.029 28 V CB -0.439 31.278 31.823 -0.177 0.000 0.663 28 V HN 0.798 nan 8.190 nan 0.000 0.454 29 S N -0.026 115.499 115.700 -0.291 0.000 2.442 29 S HA -0.101 4.369 4.470 0.001 0.000 0.236 29 S C 1.861 176.246 174.600 -0.360 0.000 1.007 29 S CA 1.450 59.476 58.200 -0.289 0.000 0.965 29 S CB -0.608 62.434 63.200 -0.262 0.000 0.773 29 S HN 0.560 nan 8.310 nan 0.000 0.504 30 I N 0.789 121.066 120.570 -0.489 0.000 2.617 30 I HA 0.006 4.176 4.170 0.001 0.000 0.256 30 I C 2.958 178.882 176.117 -0.321 0.000 1.167 30 I CA 0.707 61.736 61.300 -0.452 0.000 1.469 30 I CB -0.188 37.464 38.000 -0.580 0.000 1.098 30 I HN 0.278 nan 8.210 nan 0.000 0.436 31 R N 1.597 121.914 120.500 -0.305 0.000 2.051 31 R HA -0.174 4.166 4.340 0.001 0.000 0.225 31 R C 1.904 178.102 176.300 -0.169 0.000 1.155 31 R CA 2.198 58.164 56.100 -0.224 0.000 0.945 31 R CB -0.204 29.967 30.300 -0.214 0.000 0.840 31 R HN 0.384 nan 8.270 nan 0.000 0.432 32 D N -1.263 119.042 120.400 -0.159 0.000 2.309 32 D HA -0.014 4.626 4.640 0.001 0.000 0.212 32 D C 1.042 177.274 176.300 -0.113 0.000 0.968 32 D CA 1.142 55.069 54.000 -0.121 0.000 0.882 32 D CB -0.186 40.549 40.800 -0.108 0.000 0.918 32 D HN 0.552 nan 8.370 nan 0.000 0.503 33 G N -0.397 108.320 108.800 -0.138 0.000 2.132 33 G HA2 -0.313 3.648 3.960 0.001 0.000 0.234 33 G HA3 -0.313 3.648 3.960 0.001 0.000 0.234 33 G C 1.002 175.836 174.900 -0.110 0.000 0.989 33 G CA 0.775 45.800 45.100 -0.125 0.000 0.676 33 G HN 0.727 nan 8.290 nan 0.000 0.522 34 S N -1.432 114.198 115.700 -0.117 0.000 2.503 34 S HA 0.356 4.826 4.470 0.001 0.000 0.217 34 S C 1.316 175.865 174.600 -0.084 0.000 0.999 34 S CA 0.820 58.968 58.200 -0.086 0.000 0.914 34 S CB 0.623 63.779 63.200 -0.073 0.000 0.782 34 S HN 1.633 nan 8.310 nan 0.000 0.520 35 V N 4.394 124.226 119.914 -0.136 0.000 2.539 35 V HA 0.139 4.259 4.120 0.001 0.000 0.300 35 V C -0.021 176.052 176.094 -0.036 0.000 1.019 35 V CA 0.106 62.335 62.300 -0.117 0.000 1.160 35 V CB -0.685 30.972 31.823 -0.277 0.000 0.901 35 V HN 0.695 nan 8.190 nan 0.000 0.481 36 D N 5.152 125.572 120.400 0.034 0.000 2.423 36 D HA 0.198 4.839 4.640 0.001 0.000 0.255 36 D C 0.725 177.090 176.300 0.109 0.000 1.174 36 D CA -0.629 53.400 54.000 0.049 0.000 1.008 36 D CB 0.717 41.548 40.800 0.052 0.000 1.101 36 D HN 0.280 nan 8.370 nan 0.000 0.516 37 L N 0.243 121.524 121.223 0.096 0.000 2.456 37 L HA -0.036 4.304 4.340 0.001 0.000 0.224 37 L C 2.227 179.213 176.870 0.194 0.000 1.148 37 L CA 1.133 56.071 54.840 0.164 0.000 0.825 37 L CB -1.078 41.049 42.059 0.114 0.000 0.937 37 L HN 0.585 nan 8.230 nan 0.000 0.450 38 S N -1.536 114.255 115.700 0.150 0.000 2.362 38 S HA -0.101 4.369 4.470 0.001 0.000 0.221 38 S C 2.212 176.915 174.600 0.171 0.000 1.032 38 S CA 1.312 59.590 58.200 0.129 0.000 0.973 38 S CB 0.008 63.267 63.200 0.097 0.000 0.849 38 S HN 0.452 nan 8.310 nan 0.000 0.465 39 S N 1.129 116.970 115.700 0.235 0.000 2.382 39 S HA -0.028 4.442 4.470 0.001 0.000 0.228 39 S C 1.447 176.377 174.600 0.549 0.000 1.027 39 S CA 1.353 59.783 58.200 0.382 0.000 0.991 39 S CB -0.553 62.910 63.200 0.439 0.000 0.823 39 S HN 0.679 nan 8.310 nan 0.000 0.469 40 F N 2.874 123.015 119.950 0.318 0.000 2.060 40 F HA -0.008 4.519 4.527 0.001 0.000 0.295 40 F C 2.278 178.292 175.800 0.357 0.000 1.120 40 F CA 1.299 59.507 58.000 0.346 0.000 1.205 40 F CB -0.550 38.484 39.000 0.057 0.000 0.986 40 F HN -0.069 nan 8.300 nan 0.000 0.470 41 R N -0.057 120.245 120.500 -0.330 0.000 2.133 41 R HA -0.172 4.169 4.340 0.001 0.000 0.247 41 R C 2.090 178.293 176.300 -0.161 0.000 1.151 41 R CA 2.089 57.944 56.100 -0.409 0.000 0.971 41 R CB -1.096 29.150 30.300 -0.089 0.000 0.866 41 R HN 0.387 nan 8.270 nan 0.000 0.447 42 T N -0.080 114.470 114.554 -0.006 0.000 2.674 42 T HA -0.205 4.145 4.350 0.001 0.000 0.265 42 T C 1.229 175.937 174.700 0.014 0.000 1.039 42 T CA 1.430 63.535 62.100 0.007 0.000 1.150 42 T CB -0.424 68.455 68.868 0.018 0.000 0.864 42 T HN 0.521 nan 8.240 nan 0.000 0.427 43 W N 1.731 123.002 121.300 -0.049 0.000 2.338 43 W HA -0.133 4.527 4.660 0.001 0.000 0.304 43 W C 1.922 178.555 176.519 0.190 0.000 1.212 43 W CA 0.753 58.125 57.345 0.044 0.000 1.264 43 W CB -0.687 28.908 29.460 0.226 0.000 1.142 43 W HN 0.164 nan 8.180 nan 0.000 0.512 44 L N 1.211 122.419 121.223 -0.026 0.000 2.012 44 L HA 0.021 4.361 4.340 0.001 0.000 0.210 44 L C 2.432 179.368 176.870 0.109 0.000 1.073 44 L CA 2.772 57.555 54.840 -0.096 0.000 0.748 44 L CB -1.400 40.576 42.059 -0.138 0.000 0.891 44 L HN 0.109 nan 8.230 nan 0.000 0.431 45 G N -2.008 106.871 108.800 0.131 0.000 2.396 45 G HA2 -0.161 3.799 3.960 0.001 0.000 0.214 45 G HA3 -0.161 3.799 3.960 0.001 0.000 0.214 45 G C 1.410 176.344 174.900 0.056 0.000 1.166 45 G CA 0.250 45.522 45.100 0.287 0.000 0.793 45 G HN 0.392 nan 8.290 nan 0.000 0.533 46 Q N 0.389 120.157 119.800 -0.052 0.000 2.079 46 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 46 Q C 2.057 178.023 176.000 -0.057 0.000 0.974 46 Q CA 1.300 57.065 55.803 -0.064 0.000 0.840 46 Q CB -0.362 28.288 28.738 -0.148 0.000 0.898 46 Q HN 0.387 nan 8.270 nan 0.000 0.430 47 D N -0.356 119.914 120.400 -0.217 0.000 2.264 47 D HA -0.150 4.491 4.640 0.001 0.000 0.208 47 D C 1.585 177.581 176.300 -0.506 0.000 0.966 47 D CA 0.413 54.233 54.000 -0.300 0.000 0.864 47 D CB -0.040 40.407 40.800 -0.589 0.000 0.933 47 D HN 0.202 nan 8.370 nan 0.000 0.499 48 Y N 0.704 120.491 120.300 -0.856 0.000 2.181 48 Y HA -0.102 4.448 4.550 0.001 0.000 0.288 48 Y C 1.836 177.301 175.900 -0.725 0.000 1.146 48 Y CA 1.400 58.713 58.100 -1.312 0.000 1.164 48 Y CB -0.282 37.176 38.460 -1.670 0.000 0.982 48 Y HN -0.011 nan 8.280 nan 0.000 0.515 49 L N -1.432 119.514 121.223 -0.462 0.000 2.093 49 L HA -0.178 4.162 4.340 0.001 0.000 0.208 49 L C 2.325 178.978 176.870 -0.363 0.000 1.085 49 L CA 1.451 56.066 54.840 -0.375 0.000 0.755 49 L CB -0.847 41.123 42.059 -0.148 0.000 0.904 49 L HN 0.265 nan 8.230 nan 0.000 0.435 50 F N 0.659 120.373 119.950 -0.394 0.000 2.051 50 F HA -0.203 4.324 4.527 0.001 0.000 0.296 50 F C 2.334 177.870 175.800 -0.439 0.000 1.122 50 F CA 1.674 59.410 58.000 -0.441 0.000 1.201 50 F CB -0.357 38.289 39.000 -0.590 0.000 0.978 50 F HN -0.279 nan 8.300 nan 0.000 0.472 51 V N 1.360 121.032 119.914 -0.403 0.000 2.324 51 V HA -0.349 3.771 4.120 0.001 0.000 0.250 51 V C 2.489 178.359 176.094 -0.373 0.000 1.060 51 V CA 2.421 64.534 62.300 -0.313 0.000 1.042 51 V CB -0.801 30.870 31.823 -0.254 0.000 0.650 51 V HN 0.329 nan 8.190 nan 0.000 0.450 52 R N -0.346 119.823 120.500 -0.552 0.000 2.127 52 R HA -0.116 4.224 4.340 0.001 0.000 0.238 52 R C 2.474 178.573 176.300 -0.335 0.000 1.134 52 R CA 1.204 57.030 56.100 -0.458 0.000 0.975 52 R CB -0.310 29.645 30.300 -0.575 0.000 0.865 52 R HN 0.529 nan 8.270 nan 0.000 0.447 53 R N -0.529 119.734 120.500 -0.395 0.000 2.093 53 R HA -0.047 4.293 4.340 0.001 0.000 0.224 53 R C 2.061 178.191 176.300 -0.284 0.000 1.101 53 R CA 0.771 56.671 56.100 -0.333 0.000 0.979 53 R CB -0.414 29.654 30.300 -0.387 0.000 0.877 53 R HN 0.151 nan 8.270 nan 0.000 0.441 54 F N 2.251 121.825 119.950 -0.628 0.000 2.126 54 F HA -0.218 4.309 4.527 0.001 0.000 0.299 54 F C 2.171 177.899 175.800 -0.121 0.000 1.096 54 F CA 0.922 58.653 58.000 -0.448 0.000 1.255 54 F CB -0.502 38.172 39.000 -0.542 0.000 0.997 54 F HN -0.307 nan 8.300 nan 0.000 0.479 55 V N 2.336 122.163 119.914 -0.145 0.000 2.222 55 V HA -0.324 3.796 4.120 0.001 0.000 0.252 55 V C -0.220 175.758 176.094 -0.192 0.000 1.060 55 V CA 2.928 65.125 62.300 -0.172 0.000 1.027 55 V CB -2.142 29.608 31.823 -0.122 0.000 0.644 55 V HN 0.263 nan 8.190 nan 0.000 0.448 56 P HA -0.160 nan 4.420 nan 0.000 0.226 56 P C 1.638 178.843 177.300 -0.158 0.000 1.153 56 P CA 1.353 64.368 63.100 -0.143 0.000 0.777 56 P CB -0.125 31.509 31.700 -0.110 0.000 0.794 57 F N 1.497 121.270 119.950 -0.295 0.000 2.128 57 F HA -0.130 4.397 4.527 0.001 0.000 0.295 57 F C 1.981 177.523 175.800 -0.431 0.000 1.100 57 F CA 1.269 59.083 58.000 -0.310 0.000 1.260 57 F CB -0.909 37.934 39.000 -0.261 0.000 1.009 57 F HN -0.333 nan 8.300 nan 0.000 0.476 58 V N 1.066 120.617 119.914 -0.605 0.000 2.343 58 V HA -0.265 3.856 4.120 0.001 0.000 0.247 58 V C 2.838 178.600 176.094 -0.553 0.000 1.051 58 V CA 1.647 63.480 62.300 -0.778 0.000 1.036 58 V CB -1.793 29.684 31.823 -0.577 0.000 0.654 58 V HN 0.506 nan 8.190 nan 0.000 0.451 59 A N 1.115 123.714 122.820 -0.369 0.000 1.892 59 A HA -0.263 4.058 4.320 0.001 0.000 0.218 59 A C 2.560 179.979 177.584 -0.276 0.000 1.188 59 A CA 2.615 54.498 52.037 -0.257 0.000 0.631 59 A CB -0.885 18.006 19.000 -0.181 0.000 0.822 59 A HN 0.712 nan 8.150 nan 0.000 0.447 60 S N -0.773 114.728 115.700 -0.331 0.000 2.453 60 S HA -0.049 4.421 4.470 0.001 0.000 0.231 60 S C 1.668 176.062 174.600 -0.342 0.000 1.005 60 S CA 1.244 59.269 58.200 -0.291 0.000 0.949 60 S CB -0.561 62.478 63.200 -0.269 0.000 0.774 60 S HN 0.246 nan 8.310 nan 0.000 0.510 61 V N 1.493 121.092 119.914 -0.525 0.000 2.346 61 V HA -0.019 4.101 4.120 0.001 0.000 0.244 61 V C 2.435 178.362 176.094 -0.278 0.000 1.037 61 V CA 1.408 63.410 62.300 -0.497 0.000 1.029 61 V CB -0.871 30.426 31.823 -0.877 0.000 0.663 61 V HN 0.479 nan 8.190 nan 0.000 0.454 62 L N 0.026 121.083 121.223 -0.276 0.000 2.043 62 L HA -0.202 4.138 4.340 0.001 0.000 0.212 62 L C 2.101 178.919 176.870 -0.086 0.000 1.075 62 L CA 1.955 56.710 54.840 -0.141 0.000 0.752 62 L CB -0.488 41.492 42.059 -0.131 0.000 0.891 62 L HN 0.214 nan 8.230 nan 0.000 0.432 63 I N -1.179 119.326 120.570 -0.108 0.000 2.060 63 I HA -0.291 3.880 4.170 0.001 0.000 0.233 63 I C 2.538 178.624 176.117 -0.051 0.000 1.054 63 I CA 0.966 62.221 61.300 -0.076 0.000 1.318 63 I CB -0.461 37.485 38.000 -0.090 0.000 1.054 63 I HN 0.208 nan 8.210 nan 0.000 0.395 64 R N 1.005 121.475 120.500 -0.051 0.000 2.196 64 R HA -0.276 4.064 4.340 0.001 0.000 0.259 64 R C 2.186 178.524 176.300 0.062 0.000 1.154 64 R CA 1.861 57.969 56.100 0.014 0.000 0.976 64 R CB -1.545 28.795 30.300 0.067 0.000 0.888 64 R HN 0.530 nan 8.270 nan 0.000 0.453 65 A N 0.823 123.699 122.820 0.093 0.000 1.873 65 A HA -0.227 4.094 4.320 0.001 0.000 0.218 65 A C 2.743 180.337 177.584 0.017 0.000 1.193 65 A CA 1.894 54.010 52.037 0.132 0.000 0.629 65 A CB -0.970 18.092 19.000 0.102 0.000 0.826 65 A HN 0.475 nan 8.150 nan 0.000 0.447 66 C N -0.636 118.661 119.300 -0.006 0.000 2.581 66 C HA -0.071 4.389 4.460 0.001 0.000 0.287 66 C C 2.650 177.611 174.990 -0.049 0.000 1.241 66 C CA 1.146 60.149 59.018 -0.025 0.000 1.747 66 C CB -1.252 26.474 27.740 -0.024 0.000 2.090 66 C HN 0.614 nan 8.230 nan 0.000 0.460 67 K N 0.740 121.110 120.400 -0.050 0.000 2.113 67 K HA -0.120 4.200 4.320 0.001 0.000 0.208 67 K C -0.354 176.191 176.600 -0.093 0.000 1.047 67 K CA 1.273 57.524 56.287 -0.060 0.000 0.928 67 K CB -0.289 32.181 32.500 -0.051 0.000 0.716 67 K HN 0.655 nan 8.250 nan 0.000 0.446 68 D N 0.044 120.365 120.400 -0.132 0.000 2.421 68 D HA 0.224 4.864 4.640 0.001 0.000 0.254 68 D C -1.083 174.894 176.300 -0.538 0.000 1.238 68 D CA -0.128 53.717 54.000 -0.257 0.000 0.919 68 D CB 1.718 42.391 40.800 -0.213 0.000 1.152 68 D HN -0.089 nan 8.370 nan 0.000 0.552 69 S N 0.033 115.477 115.700 -0.426 0.000 2.678 69 S HA 0.429 4.899 4.470 0.001 0.000 0.290 69 S C 0.178 174.658 174.600 -0.200 0.000 1.047 69 S CA -0.495 57.439 58.200 -0.444 0.000 0.851 69 S CB 0.972 64.020 63.200 -0.253 0.000 1.058 69 S HN 0.340 nan 8.310 nan 0.000 0.451 70 G N 1.251 109.968 108.800 -0.139 0.000 3.233 70 G HA2 0.374 4.334 3.960 0.001 0.000 0.227 70 G HA3 0.374 4.334 3.960 0.001 0.000 0.227 70 G C -0.008 174.870 174.900 -0.037 0.000 1.175 70 G CA 0.179 45.236 45.100 -0.072 0.000 0.781 70 G HN 0.654 nan 8.290 nan 0.000 0.542 71 E N -0.478 119.705 120.200 -0.028 0.000 2.283 71 E HA 0.415 4.766 4.350 0.001 0.000 0.258 71 E C 0.965 177.567 176.600 0.004 0.000 0.893 71 E CA -0.493 55.907 56.400 0.001 0.000 0.798 71 E CB 1.230 30.947 29.700 0.027 0.000 1.242 71 E HN -0.100 nan 8.360 nan 0.000 0.414 72 S N 2.772 118.472 115.700 0.000 0.000 2.400 72 S HA -0.121 4.349 4.470 0.001 0.000 0.232 72 S C 0.873 175.483 174.600 0.017 0.000 1.025 72 S CA 1.435 59.636 58.200 0.002 0.000 0.993 72 S CB -0.179 63.021 63.200 -0.001 0.000 0.808 72 S HN 0.542 nan 8.310 nan 0.000 0.478 73 S N 1.743 117.459 115.700 0.027 0.000 3.334 73 S HA 0.433 4.904 4.470 0.001 0.000 0.188 73 S C -0.834 173.800 174.600 0.057 0.000 1.404 73 S CA -0.933 57.290 58.200 0.038 0.000 1.040 73 S CB 0.175 63.396 63.200 0.035 0.000 1.352 73 S HN 0.252 nan 8.310 nan 0.000 0.501 77 V N 1.561 121.560 119.914 0.142 0.000 2.287 77 V HA -0.233 3.887 4.120 0.001 0.000 0.248 77 V C 2.125 178.400 176.094 0.303 0.000 1.053 77 V CA 2.112 64.528 62.300 0.194 0.000 1.027 77 V CB -0.430 31.465 31.823 0.119 0.000 0.646 77 V HN 0.143 nan 8.190 nan 0.000 0.447 78 V N -0.541 119.521 119.914 0.246 0.000 2.488 78 V HA -0.138 3.982 4.120 0.001 0.000 0.246 78 V C 2.258 178.473 176.094 0.202 0.000 1.046 78 V CA 1.555 64.023 62.300 0.280 0.000 1.053 78 V CB -0.465 31.421 31.823 0.106 0.000 0.679 78 V HN 0.502 nan 8.190 nan 0.000 0.458 79 L N 1.850 123.153 121.223 0.132 0.000 2.056 79 L HA 0.071 4.412 4.340 0.001 0.000 0.207 79 L C 2.287 179.218 176.870 0.101 0.000 1.078 79 L CA 2.325 57.217 54.840 0.086 0.000 0.749 79 L CB -1.240 40.853 42.059 0.057 0.000 0.901 79 L HN 0.260 nan 8.230 nan 0.000 0.433 80 G N -1.321 107.560 108.800 0.134 0.000 2.535 80 G HA2 -0.112 3.848 3.960 0.001 0.000 0.218 80 G HA3 -0.112 3.848 3.960 0.001 0.000 0.218 80 G C 1.316 176.243 174.900 0.044 0.000 1.122 80 G CA 0.491 45.649 45.100 0.096 0.000 0.769 80 G HN 0.596 nan 8.290 nan 0.000 0.549 81 G N -0.128 108.748 108.800 0.126 0.000 2.921 81 G HA2 0.179 4.140 3.960 0.001 0.000 0.213 81 G HA3 0.179 4.140 3.960 0.001 0.000 0.213 81 G C 1.355 176.344 174.900 0.149 0.000 1.143 81 G CA 0.231 45.385 45.100 0.091 0.000 0.764 81 G HN 0.420 nan 8.290 nan 0.000 0.542 82 I N -0.005 120.627 120.570 0.102 0.000 3.265 82 I HA 0.284 4.455 4.170 0.001 0.000 0.282 82 I C 2.657 178.800 176.117 0.043 0.000 1.207 82 I CA 0.864 62.191 61.300 0.045 0.000 1.449 82 I CB 0.328 38.314 38.000 -0.023 0.000 1.121 82 I HN 0.123 nan 8.210 nan 0.000 0.442 83 A N 0.718 123.563 122.820 0.043 0.000 1.851 83 A HA -0.211 4.110 4.320 0.001 0.000 0.216 83 A C 2.354 179.965 177.584 0.046 0.000 1.195 83 A CA 2.293 54.352 52.037 0.037 0.000 0.622 83 A CB -1.103 17.916 19.000 0.032 0.000 0.831 83 A HN 0.499 nan 8.150 nan 0.000 0.444 84 S N 0.456 116.180 115.700 0.039 0.000 2.389 84 S HA -0.231 4.240 4.470 0.001 0.000 0.231 84 S C 1.744 176.397 174.600 0.089 0.000 1.052 84 S CA 1.719 59.944 58.200 0.042 0.000 1.053 84 S CB -0.753 62.457 63.200 0.017 0.000 0.886 84 S HN 0.494 nan 8.310 nan 0.000 0.456 85 L N 1.408 122.698 121.223 0.113 0.000 2.129 85 L HA -0.196 4.144 4.340 0.001 0.000 0.212 85 L C 2.327 179.278 176.870 0.136 0.000 1.087 85 L CA 1.380 56.309 54.840 0.149 0.000 0.757 85 L CB -0.739 41.396 42.059 0.127 0.000 0.896 85 L HN 0.337 nan 8.230 nan 0.000 0.434 86 N N -0.434 118.324 118.700 0.097 0.000 2.459 86 N HA -0.172 4.568 4.740 0.001 0.000 0.181 86 N C 1.378 176.967 175.510 0.131 0.000 1.046 86 N CA 0.823 53.932 53.050 0.100 0.000 0.904 86 N CB 0.122 38.649 38.487 0.068 0.000 0.964 86 N HN 0.208 nan 8.380 nan 0.000 0.444 87 D N -0.406 120.071 120.400 0.129 0.000 2.269 87 D HA -0.062 4.578 4.640 0.001 0.000 0.220 87 D C 1.636 178.057 176.300 0.203 0.000 0.962 87 D CA 0.541 54.622 54.000 0.134 0.000 0.884 87 D CB -0.108 40.737 40.800 0.076 0.000 1.023 87 D HN 0.375 nan 8.370 nan 0.000 0.484 88 E N 0.252 120.575 120.200 0.206 0.000 2.118 88 E HA -0.173 4.177 4.350 0.001 0.000 0.195 88 E C 1.989 178.919 176.600 0.550 0.000 0.992 88 E CA 0.844 57.423 56.400 0.298 0.000 0.804 88 E CB -0.032 29.845 29.700 0.294 0.000 0.741 88 E HN 0.164 nan 8.360 nan 0.000 0.458 89 I N 1.718 122.570 120.570 0.469 0.000 2.142 89 I HA -0.233 3.937 4.170 0.001 0.000 0.240 89 I C 2.127 178.532 176.117 0.481 0.000 1.078 89 I CA 1.567 63.186 61.300 0.531 0.000 1.343 89 I CB -1.038 37.135 38.000 0.289 0.000 1.046 89 I HN 0.276 nan 8.210 nan 0.000 0.405 90 E N -0.813 119.582 120.200 0.326 0.000 2.396 90 E HA -0.284 4.066 4.350 0.001 0.000 0.200 90 E C 1.906 178.675 176.600 0.282 0.000 1.023 90 E CA 1.149 57.703 56.400 0.258 0.000 0.857 90 E CB -0.244 29.564 29.700 0.181 0.000 0.775 90 E HN 0.640 nan 8.360 nan 0.000 0.525 91 W N -0.244 121.140 121.300 0.140 0.000 2.640 91 W HA 0.050 4.711 4.660 0.001 0.000 0.268 91 W C 1.282 177.860 176.519 0.099 0.000 1.263 91 W CA 0.362 57.742 57.345 0.058 0.000 1.344 91 W CB -0.141 29.285 29.460 -0.056 0.000 1.093 91 W HN -0.100 nan 8.180 nan 0.000 0.603 92 F N 1.474 121.550 119.950 0.210 0.000 2.163 92 F HA -0.066 4.461 4.527 0.001 0.000 0.297 92 F C 2.316 178.244 175.800 0.214 0.000 1.094 92 F CA 2.007 60.069 58.000 0.103 0.000 1.290 92 F CB -0.647 38.436 39.000 0.140 0.000 1.017 92 F HN -0.260 nan 8.300 nan 0.000 0.483 93 K N -0.094 120.534 120.400 0.381 0.000 2.063 93 K HA -0.163 4.157 4.320 0.001 0.000 0.208 93 K C 2.102 178.735 176.600 0.054 0.000 1.048 93 K CA 1.328 57.753 56.287 0.231 0.000 0.928 93 K CB -0.233 32.380 32.500 0.188 0.000 0.713 93 K HN 0.199 nan 8.250 nan 0.000 0.442 94 R N 0.713 121.220 120.500 0.011 0.000 2.115 94 R HA -0.078 4.263 4.340 0.001 0.000 0.230 94 R C 2.042 178.260 176.300 -0.138 0.000 1.111 94 R CA 0.904 56.965 56.100 -0.065 0.000 0.976 94 R CB -0.027 30.241 30.300 -0.052 0.000 0.870 94 R HN 0.258 nan 8.270 nan 0.000 0.445 95 E N -0.043 120.031 120.200 -0.210 0.000 2.046 95 E HA -0.077 4.273 4.350 0.001 0.000 0.190 95 E C 2.151 178.716 176.600 -0.059 0.000 0.982 95 E CA 1.167 57.483 56.400 -0.139 0.000 0.800 95 E CB -0.430 29.086 29.700 -0.308 0.000 0.756 95 E HN 0.410 nan 8.360 nan 0.000 0.449 96 G N 1.742 110.386 108.800 -0.260 0.000 2.606 96 G HA2 -0.366 3.595 3.960 0.001 0.000 0.221 96 G HA3 -0.366 3.595 3.960 0.001 0.000 0.221 96 G C 1.828 176.557 174.900 -0.285 0.000 1.152 96 G CA 2.084 46.822 45.100 -0.604 0.000 0.765 96 G HN 0.396 nan 8.290 nan 0.000 0.595 97 S N 0.638 116.216 115.700 -0.203 0.000 2.336 97 S HA -0.012 4.458 4.470 0.001 0.000 0.216 97 S C 2.018 176.535 174.600 -0.138 0.000 1.032 97 S CA 1.337 59.450 58.200 -0.145 0.000 0.973 97 S CB -0.423 62.702 63.200 -0.124 0.000 0.888 97 S HN 0.479 nan 8.310 nan 0.000 0.455 98 K N 0.302 120.598 120.400 -0.173 0.000 2.228 98 K HA -0.162 4.159 4.320 0.001 0.000 0.205 98 K C 0.342 176.659 176.600 -0.473 0.000 1.045 98 K CA 1.518 57.598 56.287 -0.344 0.000 0.931 98 K CB -0.170 32.108 32.500 -0.371 0.000 0.727 98 K HN 0.617 nan 8.250 nan 0.000 0.458 99 W N 1.021 122.309 121.300 -0.019 0.000 2.599 99 W HA 0.186 4.847 4.660 0.001 0.000 0.396 99 W C -0.422 176.083 176.519 -0.022 0.000 0.944 99 W CA -0.382 56.986 57.345 0.039 0.000 2.042 99 W CB 0.820 30.398 29.460 0.196 0.000 1.184 99 W HN 0.175 nan 8.180 nan 0.000 0.604 100 D N -1.443 118.990 120.400 0.056 0.000 2.978 100 D HA -0.179 4.461 4.640 0.001 0.000 0.205 100 D C 0.104 176.362 176.300 -0.071 0.000 1.093 100 D CA 0.727 54.722 54.000 -0.009 0.000 1.006 100 D CB -1.775 39.049 40.800 0.039 0.000 1.116 100 D HN 0.044 nan 8.370 nan 0.000 0.419 101 V N 1.686 121.529 119.914 -0.119 0.000 2.479 101 V HA 0.114 4.234 4.120 0.001 0.000 0.281 101 V C 0.545 176.342 176.094 -0.496 0.000 1.031 101 V CA 0.083 62.230 62.300 -0.255 0.000 1.038 101 V CB 1.443 33.097 31.823 -0.282 0.000 0.981 101 V HN 0.057 nan 8.190 nan 0.000 0.478 102 D N 4.413 124.612 120.400 -0.334 0.000 2.373 102 D HA 0.270 4.910 4.640 0.001 0.000 0.227 102 D C 0.520 176.693 176.300 -0.212 0.000 1.091 102 D CA -0.478 53.343 54.000 -0.300 0.000 0.840 102 D CB 1.026 41.747 40.800 -0.131 0.000 1.060 102 D HN 0.297 nan 8.370 nan 0.000 0.502 103 F N 1.598 121.466 119.950 -0.136 0.000 2.365 103 F HA -0.101 4.427 4.527 0.001 0.000 0.300 103 F C 2.634 178.437 175.800 0.004 0.000 1.090 103 F CA 0.705 58.635 58.000 -0.117 0.000 1.408 103 F CB -0.729 38.016 39.000 -0.425 0.000 1.060 103 F HN 0.401 nan 8.300 nan 0.000 0.534 104 S N -0.980 114.806 115.700 0.144 0.000 2.428 104 S HA -0.131 4.339 4.470 0.001 0.000 0.230 104 S C 1.895 176.536 174.600 0.068 0.000 1.014 104 S CA 1.302 59.565 58.200 0.103 0.000 0.957 104 S CB -1.136 62.101 63.200 0.063 0.000 0.784 104 S HN 0.455 nan 8.310 nan 0.000 0.499 105 T N -0.528 114.054 114.554 0.047 0.000 3.051 105 T HA 0.274 4.625 4.350 0.001 0.000 0.255 105 T C 0.628 175.353 174.700 0.042 0.000 1.085 105 T CA -0.087 62.031 62.100 0.031 0.000 1.109 105 T CB -0.729 68.144 68.868 0.007 0.000 0.921 105 T HN 0.155 nan 8.240 nan 0.000 0.488 106 V N 3.284 123.241 119.914 0.072 0.000 2.583 106 V HA 0.047 4.168 4.120 0.001 0.000 0.302 106 V C 0.474 176.599 176.094 0.051 0.000 1.033 106 V CA -0.096 62.249 62.300 0.075 0.000 1.194 106 V CB 0.034 31.940 31.823 0.139 0.000 0.879 106 V HN 0.343 nan 8.190 nan 0.000 0.482 107 V N 9.136 129.066 119.914 0.027 0.000 2.432 107 V HA 0.257 4.377 4.120 0.001 0.000 0.271 107 V C -1.617 174.481 176.094 0.006 0.000 1.046 107 V CA -1.408 60.901 62.300 0.015 0.000 0.945 107 V CB 1.307 33.134 31.823 0.006 0.000 0.992 107 V HN 0.794 nan 8.190 nan 0.000 0.471 108 P HA 0.235 nan 4.420 nan 0.000 0.276 108 P C -0.687 176.607 177.300 -0.011 0.000 1.230 108 P CA -0.328 62.771 63.100 -0.002 0.000 0.776 108 P CB 0.922 32.623 31.700 0.002 0.000 0.888 109 Q N 1.432 121.214 119.800 -0.029 0.000 2.212 109 Q HA 0.202 4.542 4.340 0.001 0.000 0.238 109 Q C 1.350 177.337 176.000 -0.023 0.000 0.955 109 Q CA -0.712 55.068 55.803 -0.039 0.000 0.906 109 Q CB 0.928 29.619 28.738 -0.078 0.000 1.215 109 Q HN 0.239 nan 8.270 nan 0.000 0.478 110 R N 1.257 121.744 120.500 -0.022 0.000 2.103 110 R HA -0.192 4.149 4.340 0.001 0.000 0.242 110 R C 1.799 178.101 176.300 0.003 0.000 1.142 110 R CA 2.254 58.350 56.100 -0.007 0.000 0.960 110 R CB -0.993 29.299 30.300 -0.014 0.000 0.858 110 R HN 0.781 nan 8.270 nan 0.000 0.439 111 A N -0.060 122.742 122.820 -0.030 0.000 2.019 111 A HA -0.137 4.183 4.320 0.001 0.000 0.219 111 A C 1.983 179.645 177.584 0.129 0.000 1.164 111 A CA 1.707 53.738 52.037 -0.010 0.000 0.644 111 A CB -0.583 18.345 19.000 -0.119 0.000 0.805 111 A HN 0.446 nan 8.150 nan 0.000 0.449 112 N N -0.413 118.349 118.700 0.103 0.000 2.251 112 N HA -0.071 4.670 4.740 0.001 0.000 0.181 112 N C 1.838 177.465 175.510 0.196 0.000 1.019 112 N CA 1.386 54.579 53.050 0.239 0.000 0.862 112 N CB -0.286 38.269 38.487 0.114 0.000 0.992 112 N HN 0.606 nan 8.380 nan 0.000 0.429 113 Q N 0.081 119.944 119.800 0.104 0.000 2.119 113 Q HA -0.042 4.298 4.340 0.001 0.000 0.201 113 Q C 1.490 177.555 176.000 0.109 0.000 0.972 113 Q CA 0.906 56.757 55.803 0.080 0.000 0.847 113 Q CB 0.022 28.784 28.738 0.040 0.000 0.903 113 Q HN 0.387 nan 8.270 nan 0.000 0.433 114 E N -0.011 120.255 120.200 0.111 0.000 2.106 114 E HA -0.176 4.175 4.350 0.001 0.000 0.192 114 E C 1.708 178.421 176.600 0.188 0.000 0.984 114 E CA 0.836 57.298 56.400 0.103 0.000 0.806 114 E CB -0.116 29.608 29.700 0.041 0.000 0.750 114 E HN 0.370 nan 8.360 nan 0.000 0.458 115 Y N 1.257 121.636 120.300 0.131 0.000 2.181 115 Y HA -0.104 4.446 4.550 0.001 0.000 0.288 115 Y C 2.423 178.416 175.900 0.156 0.000 1.146 115 Y CA 1.392 59.610 58.100 0.197 0.000 1.164 115 Y CB -0.737 37.895 38.460 0.286 0.000 0.982 115 Y HN 0.025 nan 8.280 nan 0.000 0.515 116 G N -0.445 108.523 108.800 0.280 0.000 2.422 116 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 116 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 116 G C 1.775 176.728 174.900 0.087 0.000 1.146 116 G CA 0.791 45.943 45.100 0.087 0.000 0.769 116 G HN 0.364 nan 8.290 nan 0.000 0.547 117 R N -0.885 119.689 120.500 0.124 0.000 2.153 117 R HA 0.128 4.468 4.340 0.001 0.000 0.218 117 R C 2.206 178.577 176.300 0.118 0.000 1.072 117 R CA 0.741 56.896 56.100 0.092 0.000 0.990 117 R CB -0.418 29.932 30.300 0.083 0.000 0.889 117 R HN 0.413 nan 8.270 nan 0.000 0.452 118 F N 1.724 121.704 119.950 0.050 0.000 2.113 118 F HA -0.077 4.451 4.527 0.001 0.000 0.297 118 F C 1.712 177.548 175.800 0.060 0.000 1.103 118 F CA 1.280 59.303 58.000 0.038 0.000 1.248 118 F CB -0.240 38.759 39.000 -0.002 0.000 0.999 118 F HN -0.139 nan 8.300 nan 0.000 0.475 119 L N 0.180 121.324 121.223 -0.132 0.000 2.079 119 L HA -0.214 4.126 4.340 0.001 0.000 0.210 119 L C 2.468 179.283 176.870 -0.093 0.000 1.081 119 L CA 1.746 56.442 54.840 -0.241 0.000 0.752 119 L CB -0.781 41.180 42.059 -0.164 0.000 0.896 119 L HN 0.228 nan 8.230 nan 0.000 0.433 120 E N -0.142 120.027 120.200 -0.053 0.000 2.072 120 E HA -0.206 4.144 4.350 0.001 0.000 0.191 120 E C 1.739 178.311 176.600 -0.046 0.000 0.985 120 E CA 1.092 57.474 56.400 -0.030 0.000 0.801 120 E CB -0.008 29.682 29.700 -0.016 0.000 0.750 120 E HN 0.463 nan 8.360 nan 0.000 0.452 121 D N 0.660 121.019 120.400 -0.069 0.000 2.123 121 D HA -0.083 4.558 4.640 0.001 0.000 0.196 121 D C 1.162 177.410 176.300 -0.087 0.000 0.992 121 D CA 0.763 54.728 54.000 -0.058 0.000 0.833 121 D CB -0.053 40.736 40.800 -0.018 0.000 0.954 121 D HN 0.089 nan 8.370 nan 0.000 0.455 125 S N 1.905 117.594 115.700 -0.018 0.000 2.474 125 S HA -0.066 4.405 4.470 0.001 0.000 0.235 125 S C 1.400 175.999 174.600 -0.002 0.000 0.997 125 S CA 1.435 59.627 58.200 -0.015 0.000 0.949 125 S CB -0.333 62.858 63.200 -0.016 0.000 0.766 125 S HN 0.812 nan 8.310 nan 0.000 0.517 126 E N 0.749 120.951 120.200 0.003 0.000 2.489 126 E HA 0.089 4.439 4.350 0.001 0.000 0.193 126 E C -0.194 176.421 176.600 0.025 0.000 1.057 126 E CA -0.011 56.397 56.400 0.014 0.000 0.866 126 E CB -0.051 29.657 29.700 0.013 0.000 0.916 126 E HN 0.117 nan 8.360 nan 0.000 0.500 127 V N 2.990 122.918 119.914 0.023 0.000 2.439 127 V HA 0.027 4.147 4.120 0.001 0.000 0.271 127 V C 0.451 176.582 176.094 0.063 0.000 1.040 127 V CA -0.440 61.882 62.300 0.038 0.000 1.002 127 V CB 0.505 32.343 31.823 0.025 0.000 1.000 127 V HN 0.179 nan 8.190 nan 0.000 0.477 128 K N 3.712 124.159 120.400 0.079 0.000 2.436 128 K HA 0.007 4.327 4.320 0.001 0.000 0.275 128 K C 0.826 177.515 176.600 0.148 0.000 0.999 128 K CA 0.021 56.376 56.287 0.113 0.000 0.980 128 K CB 0.393 32.957 32.500 0.106 0.000 0.919 128 K HN 0.669 nan 8.250 nan 0.000 0.484 129 Y N 4.843 125.162 120.300 0.032 0.000 2.139 129 Y HA -0.217 4.333 4.550 0.001 0.000 0.282 129 Y C -0.871 175.070 175.900 0.068 0.000 1.179 129 Y CA 2.102 60.222 58.100 0.033 0.000 1.161 129 Y CB -0.941 37.530 38.460 0.019 0.000 0.970 129 Y HN 0.567 nan 8.280 nan 0.000 0.511 130 P HA -0.117 nan 4.420 nan 0.000 0.221 130 P C 1.789 179.140 177.300 0.085 0.000 1.150 130 P CA 1.549 64.690 63.100 0.068 0.000 0.800 130 P CB -0.012 31.769 31.700 0.136 0.000 0.787 131 V N 1.146 121.126 119.914 0.110 0.000 2.323 131 V HA -0.131 3.990 4.120 0.001 0.000 0.244 131 V C 1.901 178.077 176.094 0.136 0.000 1.041 131 V CA 0.860 63.246 62.300 0.143 0.000 1.025 131 V CB -1.138 30.760 31.823 0.125 0.000 0.656 131 V HN 0.083 nan 8.190 nan 0.000 0.451 135 A N 1.275 124.346 122.820 0.419 0.000 1.940 135 A HA 0.002 4.322 4.320 0.001 0.000 0.219 135 A C 1.846 179.762 177.584 0.554 0.000 1.176 135 A CA 1.904 54.217 52.037 0.459 0.000 0.631 135 A CB -0.829 18.439 19.000 0.445 0.000 0.814 135 A HN 0.426 nan 8.150 nan 0.000 0.446 136 F N -0.995 119.208 119.950 0.421 0.000 2.113 136 F HA -0.085 4.442 4.527 0.001 0.000 0.297 136 F C 1.958 177.961 175.800 0.338 0.000 1.103 136 F CA 0.927 59.196 58.000 0.447 0.000 1.248 136 F CB -0.969 38.216 39.000 0.309 0.000 0.999 136 F HN 0.525 nan 8.300 nan 0.000 0.475 137 W N 1.218 122.589 121.300 0.119 0.000 2.354 137 W HA -0.144 4.517 4.660 0.001 0.000 0.315 137 W C 2.349 178.898 176.519 0.050 0.000 1.206 137 W CA 2.945 60.266 57.345 -0.040 0.000 1.290 137 W CB -0.940 28.511 29.460 -0.015 0.000 1.152 137 W HN 0.058 nan 8.180 nan 0.000 0.489 138 A N 0.560 123.233 122.820 -0.244 0.000 1.908 138 A HA -0.202 4.118 4.320 0.001 0.000 0.218 138 A C 2.071 179.482 177.584 -0.289 0.000 1.181 138 A CA 2.149 53.867 52.037 -0.532 0.000 0.627 138 A CB -1.100 17.910 19.000 0.015 0.000 0.818 138 A HN 0.444 nan 8.150 nan 0.000 0.445 139 I N -0.505 120.034 120.570 -0.051 0.000 2.286 139 I HA -0.209 3.961 4.170 0.001 0.000 0.248 139 I C 2.455 178.511 176.117 -0.101 0.000 1.115 139 I CA 1.219 62.504 61.300 -0.025 0.000 1.392 139 I CB -0.268 37.794 38.000 0.105 0.000 1.065 139 I HN 0.331 nan 8.210 nan 0.000 0.418 140 E N 0.876 121.005 120.200 -0.119 0.000 2.076 140 E HA -0.093 4.257 4.350 0.001 0.000 0.190 140 E C 2.381 178.936 176.600 -0.075 0.000 0.979 140 E CA 1.248 57.625 56.400 -0.040 0.000 0.807 140 E CB -0.231 29.374 29.700 -0.158 0.000 0.761 140 E HN 0.443 nan 8.360 nan 0.000 0.454 141 A N 1.210 123.780 122.820 -0.415 0.000 2.024 141 A HA -0.123 4.197 4.320 0.001 0.000 0.220 141 A C 2.537 180.093 177.584 -0.046 0.000 1.164 141 A CA 1.145 52.960 52.037 -0.369 0.000 0.643 141 A CB -0.520 17.872 19.000 -1.013 0.000 0.806 141 A HN 0.110 nan 8.150 nan 0.000 0.451 142 V N -1.851 118.065 119.914 0.004 0.000 2.379 142 V HA -0.206 3.914 4.120 0.001 0.000 0.245 142 V C 2.293 178.561 176.094 0.290 0.000 1.044 142 V CA 1.664 64.062 62.300 0.163 0.000 1.036 142 V CB -0.851 31.088 31.823 0.194 0.000 0.664 142 V HN 0.643 nan 8.190 nan 0.000 0.453 143 Y N -0.005 120.341 120.300 0.077 0.000 2.263 143 Y HA -0.138 4.412 4.550 0.001 0.000 0.292 143 Y C 2.695 178.796 175.900 0.336 0.000 1.130 143 Y CA 1.257 59.431 58.100 0.122 0.000 1.179 143 Y CB -0.454 37.750 38.460 -0.426 0.000 0.998 143 Y HN 0.195 nan 8.280 nan 0.000 0.532 144 Q N 0.661 120.776 119.800 0.524 0.000 2.096 144 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 144 Q C 1.782 177.967 176.000 0.308 0.000 0.982 144 Q CA 1.598 57.716 55.803 0.525 0.000 0.850 144 Q CB 0.034 28.979 28.738 0.346 0.000 0.901 144 Q HN 0.413 nan 8.270 nan 0.000 0.422 145 E N -0.036 120.288 120.200 0.205 0.000 2.047 145 E HA -0.060 4.290 4.350 0.001 0.000 0.191 145 E C 2.122 178.730 176.600 0.012 0.000 0.987 145 E CA 1.009 57.470 56.400 0.102 0.000 0.799 145 E CB -0.182 29.556 29.700 0.063 0.000 0.752 145 E HN 0.256 nan 8.360 nan 0.000 0.449 146 S N 0.232 115.915 115.700 -0.028 0.000 2.402 146 S HA -0.129 4.341 4.470 0.001 0.000 0.233 146 S C 1.695 176.055 174.600 -0.400 0.000 1.030 146 S CA 1.140 59.157 58.200 -0.305 0.000 1.003 146 S CB -0.252 62.675 63.200 -0.456 0.000 0.813 146 S HN 0.210 nan 8.310 nan 0.000 0.477 147 F N 1.324 121.253 119.950 -0.036 0.000 2.505 147 F HA 0.415 4.943 4.527 0.001 0.000 0.289 147 F C 1.425 177.232 175.800 0.012 0.000 1.101 147 F CA -0.166 57.851 58.000 0.028 0.000 1.446 147 F CB -0.524 38.594 39.000 0.196 0.000 1.123 147 F HN 0.022 nan 8.300 nan 0.000 0.564 148 A N 0.378 123.286 122.820 0.146 0.000 2.622 148 A HA -0.146 4.175 4.320 0.001 0.000 0.236 148 A C 0.409 177.942 177.584 -0.085 0.000 1.003 148 A CA 0.921 52.917 52.037 -0.068 0.000 0.781 148 A CB -0.608 18.257 19.000 -0.224 0.000 0.902 148 A HN 0.680 nan 8.150 nan 0.000 0.496 149 H N -2.141 116.966 119.070 0.060 0.000 2.969 149 H HA -0.189 4.368 4.556 0.001 0.000 0.269 149 H C 0.283 175.600 175.328 -0.019 0.000 1.230 149 H CA 1.293 57.348 56.048 0.012 0.000 1.123 149 H CB -2.339 27.420 29.762 -0.005 0.000 1.289 149 H HN 1.956 nan 8.280 nan 0.000 0.364 157 T N 4.286 118.782 114.554 -0.096 0.000 2.902 157 T HA 0.079 4.430 4.350 0.001 0.000 0.301 157 T C -2.019 172.624 174.700 -0.094 0.000 1.012 157 T CA -0.407 61.628 62.100 -0.110 0.000 1.151 157 T CB 0.361 69.184 68.868 -0.074 0.000 0.946 157 T HN 0.109 nan 8.240 nan 0.000 0.542 158 P HA 0.085 nan 4.420 nan 0.000 0.272 158 P C 1.431 178.662 177.300 -0.115 0.000 1.230 158 P CA -0.468 62.550 63.100 -0.137 0.000 0.788 158 P CB 0.562 32.141 31.700 -0.202 0.000 0.949 159 V N 0.641 120.510 119.914 -0.075 0.000 2.231 159 V HA -0.324 3.796 4.120 0.001 0.000 0.248 159 V C 1.922 178.018 176.094 0.004 0.000 1.054 159 V CA 2.544 64.849 62.300 0.007 0.000 1.015 159 V CB -2.275 29.599 31.823 0.085 0.000 0.638 159 V HN 0.480 nan 8.190 nan 0.000 0.444 160 E N 1.235 121.328 120.200 -0.177 0.000 2.331 160 E HA -0.113 4.238 4.350 0.001 0.000 0.199 160 E C 1.792 178.173 176.600 -0.364 0.000 1.008 160 E CA 1.473 57.624 56.400 -0.416 0.000 0.843 160 E CB -0.749 27.811 29.700 -1.899 0.000 0.761 160 E HN 0.666 nan 8.360 nan 0.000 0.507 161 L N 0.429 121.504 121.223 -0.246 0.000 2.638 161 L HA 0.089 4.429 4.340 0.001 0.000 0.232 161 L C 1.841 178.788 176.870 0.129 0.000 1.099 161 L CA 0.753 55.586 54.840 -0.011 0.000 0.883 161 L CB -0.126 41.875 42.059 -0.097 0.000 1.136 161 L HN 0.218 nan 8.230 nan 0.000 0.492 162 T N -3.125 111.494 114.554 0.108 0.000 2.897 162 T HA -0.134 4.217 4.350 0.001 0.000 0.271 162 T C 1.842 176.726 174.700 0.307 0.000 1.084 162 T CA 1.183 63.390 62.100 0.179 0.000 1.123 162 T CB -0.536 68.434 68.868 0.171 0.000 0.865 162 T HN 0.369 nan 8.240 nan 0.000 0.496 163 G N 1.175 110.130 108.800 0.259 0.000 2.394 163 G HA2 0.157 4.118 3.960 0.001 0.000 0.215 163 G HA3 0.157 4.118 3.960 0.001 0.000 0.215 163 G C 1.917 176.762 174.900 -0.092 0.000 1.165 163 G CA 0.573 45.762 45.100 0.148 0.000 0.784 163 G HN 0.702 nan 8.290 nan 0.000 0.535 164 A N 0.003 122.864 122.820 0.068 0.000 1.940 164 A HA -0.105 4.215 4.320 0.001 0.000 0.219 164 A C 2.536 180.009 177.584 -0.184 0.000 1.176 164 A CA 1.738 53.675 52.037 -0.167 0.000 0.631 164 A CB -1.120 18.142 19.000 0.437 0.000 0.814 164 A HN 0.400 nan 8.150 nan 0.000 0.446 165 c N -1.435 117.337 118.600 0.286 0.000 2.413 165 c HA -0.145 4.426 4.570 0.001 0.000 0.276 165 c C 2.634 176.763 174.090 0.065 0.000 1.248 165 c CA 1.435 57.982 56.329 0.364 0.000 1.742 165 c CB -1.494 41.113 42.510 0.161 0.000 2.017 165 c HN 0.773 nan 8.230 nan 0.000 0.481 166 H N 0.259 119.248 119.070 -0.136 0.000 2.363 166 H HA -0.032 4.525 4.556 0.001 0.000 0.301 166 H C 2.445 177.561 175.328 -0.354 0.000 1.074 166 H CA 1.244 57.178 56.048 -0.190 0.000 1.354 166 H CB -0.138 29.507 29.762 -0.194 0.000 1.397 166 H HN 0.343 nan 8.280 nan 0.000 0.516 167 R N 0.189 120.346 120.500 -0.572 0.000 2.097 167 R HA -0.174 4.166 4.340 0.001 0.000 0.236 167 R C 1.446 177.145 176.300 -1.002 0.000 1.135 167 R CA 1.486 56.950 56.100 -1.061 0.000 0.934 167 R CB -0.836 28.213 30.300 -2.085 0.000 0.846 167 R HN 0.502 nan 8.270 nan 0.000 0.431 168 W N -0.642 120.312 121.300 -0.578 0.000 3.107 168 W HA 0.322 4.982 4.660 0.001 0.000 0.293 168 W C 1.376 177.938 176.519 0.071 0.000 1.239 168 W CA 0.135 57.197 57.345 -0.471 0.000 1.653 168 W CB -0.190 28.885 29.460 -0.641 0.000 1.068 168 W HN 0.193 nan 8.180 nan 0.000 0.615 169 G N 0.861 109.801 108.800 0.233 0.000 3.523 169 G HA2 0.042 4.003 3.960 0.001 0.000 0.270 169 G HA3 0.042 4.003 3.960 0.001 0.000 0.270 169 G C 0.179 175.144 174.900 0.108 0.000 1.134 169 G CA -0.399 44.829 45.100 0.213 0.000 0.825 169 G HN 0.309 nan 8.290 nan 0.000 0.534 170 N N -1.620 117.153 118.700 0.122 0.000 2.518 170 N HA 0.310 5.050 4.740 0.001 0.000 0.284 170 N C 0.342 175.928 175.510 0.128 0.000 1.230 170 N CA -0.670 52.435 53.050 0.091 0.000 0.941 170 N CB 1.393 39.920 38.487 0.068 0.000 1.219 170 N HN -0.192 nan 8.380 nan 0.000 0.560 171 D N -0.826 119.633 120.400 0.098 0.000 2.269 171 D HA 0.003 4.643 4.640 0.001 0.000 0.208 171 D C 1.887 178.261 176.300 0.123 0.000 0.963 171 D CA 1.039 55.099 54.000 0.099 0.000 0.864 171 D CB -0.481 40.364 40.800 0.075 0.000 0.936 171 D HN 0.729 nan 8.370 nan 0.000 0.505 172 G N -0.672 108.208 108.800 0.134 0.000 2.402 172 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 172 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 172 G C 1.401 176.443 174.900 0.237 0.000 1.162 172 G CA 0.374 45.564 45.100 0.150 0.000 0.777 172 G HN 0.312 nan 8.290 nan 0.000 0.539 173 F N 1.148 121.167 119.950 0.114 0.000 2.187 173 F HA 0.216 4.744 4.527 0.001 0.000 0.295 173 F C 2.519 178.450 175.800 0.218 0.000 1.091 173 F CA 1.292 59.407 58.000 0.193 0.000 1.308 173 F CB -0.155 38.972 39.000 0.211 0.000 1.030 173 F HN 0.060 nan 8.300 nan 0.000 0.487 174 K N -0.301 120.218 120.400 0.198 0.000 2.113 174 K HA -0.240 4.081 4.320 0.001 0.000 0.208 174 K C 2.039 178.661 176.600 0.037 0.000 1.047 174 K CA 1.657 57.998 56.287 0.089 0.000 0.928 174 K CB -0.040 32.520 32.500 0.101 0.000 0.716 174 K HN 0.229 nan 8.250 nan 0.000 0.446 175 Q N -0.761 119.082 119.800 0.071 0.000 2.137 175 Q HA -0.144 4.196 4.340 0.001 0.000 0.198 175 Q C 1.813 177.841 176.000 0.047 0.000 0.960 175 Q CA 1.166 57.004 55.803 0.060 0.000 0.847 175 Q CB -0.456 28.332 28.738 0.083 0.000 0.915 175 Q HN 0.437 nan 8.270 nan 0.000 0.448 176 Y N 0.671 120.927 120.300 -0.074 0.000 2.089 176 Y HA -0.260 4.291 4.550 0.001 0.000 0.282 176 Y C 2.422 178.214 175.900 -0.181 0.000 1.139 176 Y CA 1.396 59.433 58.100 -0.105 0.000 1.123 176 Y CB -0.654 37.733 38.460 -0.122 0.000 0.980 176 Y HN 0.105 nan 8.280 nan 0.000 0.493 177 C N -0.412 118.670 119.300 -0.363 0.000 2.411 177 C HA -0.180 4.280 4.460 0.001 0.000 0.279 177 C C 3.197 178.106 174.990 -0.135 0.000 1.288 177 C CA 1.621 60.407 59.018 -0.387 0.000 1.764 177 C CB -1.625 25.873 27.740 -0.403 0.000 1.974 177 C HN 0.749 nan 8.230 nan 0.000 0.498 178 S N 1.336 116.990 115.700 -0.076 0.000 2.383 178 S HA -0.142 4.328 4.470 0.001 0.000 0.227 178 S C 2.107 176.663 174.600 -0.073 0.000 1.026 178 S CA 2.122 60.311 58.200 -0.017 0.000 0.981 178 S CB -0.381 62.819 63.200 -0.000 0.000 0.818 178 S HN 0.795 nan 8.310 nan 0.000 0.472 179 S N 0.873 116.500 115.700 -0.123 0.000 2.368 179 S HA -0.040 4.430 4.470 0.001 0.000 0.224 179 S C 1.848 176.350 174.600 -0.164 0.000 1.029 179 S CA 1.290 59.418 58.200 -0.120 0.000 0.988 179 S CB -0.976 62.169 63.200 -0.092 0.000 0.838 179 S HN 0.362 nan 8.310 nan 0.000 0.462 180 V N 2.545 122.274 119.914 -0.307 0.000 2.407 180 V HA -0.138 3.983 4.120 0.001 0.000 0.248 180 V C 2.757 178.807 176.094 -0.074 0.000 1.055 180 V CA 2.110 64.252 62.300 -0.262 0.000 1.049 180 V CB -0.855 30.621 31.823 -0.577 0.000 0.662 180 V HN 0.572 nan 8.190 nan 0.000 0.455 181 K N 0.369 120.767 120.400 -0.003 0.000 2.063 181 K HA -0.266 4.054 4.320 0.001 0.000 0.208 181 K C 2.210 178.675 176.600 -0.225 0.000 1.048 181 K CA 1.833 58.014 56.287 -0.176 0.000 0.928 181 K CB -0.264 32.079 32.500 -0.261 0.000 0.713 181 K HN 0.396 nan 8.250 nan 0.000 0.442 182 N N 1.127 119.742 118.700 -0.142 0.000 2.036 182 N HA -0.194 4.546 4.740 0.001 0.000 0.195 182 N C 1.813 177.276 175.510 -0.079 0.000 1.037 182 N CA 1.762 54.745 53.050 -0.111 0.000 0.855 182 N CB -0.226 38.218 38.487 -0.071 0.000 1.033 182 N HN 0.246 nan 8.380 nan 0.000 0.423 183 I N 0.900 121.444 120.570 -0.042 0.000 2.179 183 I HA -0.252 3.919 4.170 0.001 0.000 0.242 183 I C 2.394 178.501 176.117 -0.017 0.000 1.088 183 I CA 1.074 62.377 61.300 0.006 0.000 1.357 183 I CB -0.389 37.642 38.000 0.053 0.000 1.051 183 I HN 0.102 nan 8.210 nan 0.000 0.409 184 A N 0.528 123.325 122.820 -0.039 0.000 1.859 184 A HA -0.323 3.998 4.320 0.001 0.000 0.217 184 A C 2.183 179.713 177.584 -0.090 0.000 1.198 184 A CA 2.341 54.350 52.037 -0.045 0.000 0.629 184 A CB -0.747 18.248 19.000 -0.008 0.000 0.830 184 A HN 0.403 nan 8.150 nan 0.000 0.446 185 E N -0.282 119.816 120.200 -0.170 0.000 2.019 185 E HA -0.264 4.086 4.350 0.001 0.000 0.208 185 E C 2.058 178.591 176.600 -0.111 0.000 1.030 185 E CA 1.853 58.136 56.400 -0.195 0.000 0.856 185 E CB -0.441 29.116 29.700 -0.239 0.000 0.781 185 E HN 0.485 nan 8.360 nan 0.000 0.471 186 R N -0.377 120.079 120.500 -0.073 0.000 2.311 186 R HA -0.339 4.002 4.340 0.001 0.000 0.255 186 R C 2.316 178.615 176.300 -0.002 0.000 1.101 186 R CA 2.531 58.614 56.100 -0.027 0.000 0.948 186 R CB -1.210 29.098 30.300 0.014 0.000 0.943 186 R HN 0.448 nan 8.270 nan 0.000 0.448 187 C N 0.299 119.617 119.300 0.031 0.000 2.436 187 C HA -0.069 4.391 4.460 0.001 0.000 0.277 187 C C 2.715 177.723 174.990 0.031 0.000 1.241 187 C CA 0.903 59.964 59.018 0.072 0.000 1.721 187 C CB -1.032 26.787 27.740 0.130 0.000 2.043 187 C HN 0.557 nan 8.230 nan 0.000 0.472 188 L N 0.931 122.143 121.223 -0.019 0.000 2.189 188 L HA -0.181 4.160 4.340 0.001 0.000 0.214 188 L C 2.656 179.494 176.870 -0.054 0.000 1.097 188 L CA 1.323 56.137 54.840 -0.043 0.000 0.764 188 L CB -0.767 41.177 42.059 -0.192 0.000 0.900 188 L HN 0.454 nan 8.230 nan 0.000 0.436 189 E N -0.302 119.859 120.200 -0.065 0.000 2.150 189 E HA -0.167 4.183 4.350 0.001 0.000 0.193 189 E C 1.216 177.805 176.600 -0.017 0.000 0.985 189 E CA 0.821 57.188 56.400 -0.055 0.000 0.814 189 E CB -0.277 29.386 29.700 -0.063 0.000 0.752 189 E HN 0.576 nan 8.360 nan 0.000 0.466 190 N N 0.155 118.856 118.700 0.003 0.000 2.251 190 N HA 0.168 4.908 4.740 0.001 0.000 0.217 190 N C -0.586 174.945 175.510 0.036 0.000 1.124 190 N CA -0.274 52.786 53.050 0.017 0.000 0.843 190 N CB 0.506 39.005 38.487 0.019 0.000 1.024 190 N HN -0.049 nan 8.380 nan 0.000 0.501 191 A N 0.665 123.512 122.820 0.045 0.000 2.310 191 A HA 0.418 4.739 4.320 0.001 0.000 0.299 191 A C 0.490 178.115 177.584 0.068 0.000 1.147 191 A CA -0.522 51.557 52.037 0.070 0.000 0.818 191 A CB 0.685 19.746 19.000 0.102 0.000 1.096 191 A HN 0.331 nan 8.150 nan 0.000 0.495 192 S N 1.409 117.151 115.700 0.069 0.000 2.573 192 S HA 0.311 4.781 4.470 0.001 0.000 0.277 192 S C 1.346 175.993 174.600 0.077 0.000 1.346 192 S CA -0.063 58.173 58.200 0.061 0.000 1.034 192 S CB 0.866 64.099 63.200 0.054 0.000 0.879 192 S HN 1.382 nan 8.310 nan 0.000 0.528 193 G N 0.608 109.448 108.800 0.068 0.000 2.450 193 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 193 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 193 G C 1.207 176.153 174.900 0.077 0.000 1.130 193 G CA 0.981 46.128 45.100 0.077 0.000 0.760 193 G HN 0.917 nan 8.290 nan 0.000 0.557 194 E N -0.113 120.124 120.200 0.062 0.000 2.107 194 E HA -0.050 4.301 4.350 0.001 0.000 0.191 194 E C 2.439 179.078 176.600 0.066 0.000 0.982 194 E CA 0.872 57.304 56.400 0.053 0.000 0.809 194 E CB -0.186 29.540 29.700 0.043 0.000 0.756 194 E HN 0.176 nan 8.360 nan 0.000 0.459 195 V N 0.914 120.878 119.914 0.083 0.000 2.515 195 V HA -0.189 3.931 4.120 0.001 0.000 0.250 195 V C 2.336 178.519 176.094 0.150 0.000 1.058 195 V CA 1.319 63.681 62.300 0.105 0.000 1.064 195 V CB -0.343 31.545 31.823 0.107 0.000 0.675 195 V HN 0.370 nan 8.190 nan 0.000 0.461 196 L N 0.151 121.483 121.223 0.181 0.000 2.141 196 L HA -0.076 4.265 4.340 0.001 0.000 0.209 196 L C 2.552 179.520 176.870 0.162 0.000 1.094 196 L CA 1.600 56.632 54.840 0.320 0.000 0.763 196 L CB -0.933 41.338 42.059 0.353 0.000 0.908 196 L HN 0.472 nan 8.230 nan 0.000 0.437 197 G N -0.363 108.471 108.800 0.058 0.000 2.408 197 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 197 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 197 G C 1.390 176.230 174.900 -0.101 0.000 1.150 197 G CA 0.412 45.478 45.100 -0.057 0.000 0.776 197 G HN 0.424 nan 8.290 nan 0.000 0.542 198 E N 0.721 120.909 120.200 -0.020 0.000 2.106 198 E HA 0.026 4.376 4.350 0.001 0.000 0.192 198 E C 2.900 179.492 176.600 -0.013 0.000 0.984 198 E CA 0.669 57.067 56.400 -0.003 0.000 0.806 198 E CB -0.183 29.543 29.700 0.044 0.000 0.750 198 E HN 0.392 nan 8.360 nan 0.000 0.458 199 A N 1.679 124.511 122.820 0.019 0.000 1.902 199 A HA -0.271 4.050 4.320 0.001 0.000 0.217 199 A C 2.104 179.599 177.584 -0.148 0.000 1.181 199 A CA 1.725 53.818 52.037 0.093 0.000 0.623 199 A CB -0.446 18.784 19.000 0.383 0.000 0.818 199 A HN 0.260 nan 8.150 nan 0.000 0.443 200 E N -0.479 119.278 120.200 -0.738 0.000 2.107 200 E HA -0.198 4.152 4.350 0.001 0.000 0.191 200 E C 1.211 177.588 176.600 -0.370 0.000 0.982 200 E CA 1.011 56.827 56.400 -0.974 0.000 0.809 200 E CB -0.103 28.571 29.700 -1.710 0.000 0.756 200 E HN 0.501 nan 8.360 nan 0.000 0.459 201 D N 0.104 120.353 120.400 -0.252 0.000 2.123 201 D HA -0.161 4.480 4.640 0.001 0.000 0.196 201 D C 1.981 178.233 176.300 -0.080 0.000 0.992 201 D CA 1.051 54.967 54.000 -0.140 0.000 0.833 201 D CB -0.152 40.604 40.800 -0.073 0.000 0.954 201 D HN 0.104 nan 8.370 nan 0.000 0.455 202 V N 0.911 120.826 119.914 0.001 0.000 2.427 202 V HA -0.196 3.925 4.120 0.001 0.000 0.248 202 V C 2.416 178.576 176.094 0.110 0.000 1.051 202 V CA 0.974 63.349 62.300 0.125 0.000 1.048 202 V CB -0.421 31.534 31.823 0.219 0.000 0.666 202 V HN 0.152 nan 8.190 nan 0.000 0.456 203 L N 0.252 121.535 121.223 0.101 0.000 2.046 203 L HA -0.114 4.226 4.340 0.001 0.000 0.208 203 L C 2.344 179.233 176.870 0.031 0.000 1.077 203 L CA 1.989 56.929 54.840 0.167 0.000 0.747 203 L CB -0.579 41.647 42.059 0.279 0.000 0.896 203 L HN 0.145 nan 8.230 nan 0.000 0.432 204 V N 0.042 119.891 119.914 -0.108 0.000 2.358 204 V HA -0.239 3.882 4.120 0.001 0.000 0.246 204 V C 2.772 178.745 176.094 -0.201 0.000 1.047 204 V CA 1.802 63.956 62.300 -0.243 0.000 1.035 204 V CB -0.931 30.632 31.823 -0.434 0.000 0.658 204 V HN 0.533 nan 8.190 nan 0.000 0.452 205 R N 0.714 121.095 120.500 -0.199 0.000 2.127 205 R HA -0.115 4.226 4.340 0.001 0.000 0.238 205 R C 1.883 177.917 176.300 -0.442 0.000 1.134 205 R CA 1.850 57.753 56.100 -0.328 0.000 0.975 205 R CB -1.139 28.955 30.300 -0.342 0.000 0.865 205 R HN 0.350 nan 8.270 nan 0.000 0.447 206 V N 0.543 120.299 119.914 -0.263 0.000 2.255 206 V HA -0.166 3.954 4.120 0.001 0.000 0.243 206 V C 2.367 178.378 176.094 -0.137 0.000 1.038 206 V CA 1.844 64.024 62.300 -0.201 0.000 1.008 206 V CB -0.463 31.379 31.823 0.033 0.000 0.645 206 V HN 0.267 nan 8.190 nan 0.000 0.449 207 L N -0.161 121.038 121.223 -0.039 0.000 2.043 207 L HA -0.254 4.086 4.340 0.001 0.000 0.212 207 L C 2.550 179.408 176.870 -0.020 0.000 1.075 207 L CA 1.899 56.756 54.840 0.029 0.000 0.752 207 L CB -0.731 41.390 42.059 0.103 0.000 0.891 207 L HN 0.422 nan 8.230 nan 0.000 0.432 208 E N 0.193 120.335 120.200 -0.097 0.000 2.017 208 E HA -0.220 4.131 4.350 0.001 0.000 0.193 208 E C 2.352 178.868 176.600 -0.139 0.000 0.997 208 E CA 1.103 57.445 56.400 -0.098 0.000 0.804 208 E CB -0.277 29.340 29.700 -0.137 0.000 0.757 208 E HN 0.405 nan 8.360 nan 0.000 0.448 209 L N 1.331 122.381 121.223 -0.287 0.000 2.089 209 L HA -0.250 4.091 4.340 0.001 0.000 0.213 209 L C 2.470 179.174 176.870 -0.276 0.000 1.079 209 L CA 1.065 55.657 54.840 -0.414 0.000 0.758 209 L CB -0.471 41.081 42.059 -0.846 0.000 0.891 209 L HN 0.177 nan 8.230 nan 0.000 0.433 210 E N -0.409 119.684 120.200 -0.178 0.000 2.107 210 E HA -0.132 4.218 4.350 0.001 0.000 0.191 210 E C 2.348 178.950 176.600 0.003 0.000 0.982 210 E CA 0.946 57.268 56.400 -0.130 0.000 0.809 210 E CB -0.189 29.510 29.700 -0.002 0.000 0.756 210 E HN 0.329 nan 8.360 nan 0.000 0.459 211 V N 1.954 121.956 119.914 0.147 0.000 2.220 211 V HA -0.302 3.818 4.120 0.001 0.000 0.246 211 V C 2.535 178.728 176.094 0.164 0.000 1.049 211 V CA 2.140 64.625 62.300 0.309 0.000 1.003 211 V CB -1.014 30.957 31.823 0.247 0.000 0.634 211 V HN 0.269 nan 8.190 nan 0.000 0.444 212 A N -0.932 121.928 122.820 0.067 0.000 1.948 212 A HA -0.287 4.033 4.320 0.001 0.000 0.220 212 A C 2.121 179.674 177.584 -0.053 0.000 1.177 212 A CA 2.288 54.334 52.037 0.014 0.000 0.636 212 A CB -0.806 18.177 19.000 -0.028 0.000 0.815 212 A HN 0.544 nan 8.150 nan 0.000 0.449 213 F N -1.324 118.499 119.950 -0.212 0.000 2.186 213 F HA -0.115 4.413 4.527 0.001 0.000 0.299 213 F C 1.943 177.539 175.800 -0.340 0.000 1.090 213 F CA 1.439 59.267 58.000 -0.286 0.000 1.307 213 F CB -0.265 38.501 39.000 -0.390 0.000 1.019 213 F HN 0.430 nan 8.300 nan 0.000 0.489 214 W N 0.443 121.638 121.300 -0.174 0.000 2.409 214 W HA -0.062 4.598 4.660 0.001 0.000 0.299 214 W C 1.645 177.790 176.519 -0.623 0.000 1.203 214 W CA 0.298 57.342 57.345 -0.501 0.000 1.298 214 W CB -0.595 28.349 29.460 -0.860 0.000 1.127 214 W HN -0.139 nan 8.180 nan 0.000 0.528 218 R N 2.171 122.683 120.500 0.019 0.000 2.119 218 R HA 0.159 4.500 4.340 0.001 0.000 0.246 218 R C 1.068 177.468 176.300 0.166 0.000 1.146 218 R CA 2.060 58.332 56.100 0.286 0.000 0.962 218 R CB -0.537 29.930 30.300 0.280 0.000 0.863 218 R HN 0.624 nan 8.270 nan 0.000 0.442 219 G N 0.000 108.843 108.800 0.071 0.000 5.446 219 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 219 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 219 G CA 0.000 45.130 45.100 0.050 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925