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 2okw_1_A DATA FIRST_RESID 7 DATA SEQUENCE LFTGVVPILV ELDGDVNGHK FSVSGEGEGD ATYGKLTLKF ICTTGKLPVP DATA SEQUENCE WPTLVTTLXX XVQCFSRYPD HMKQHDFFKS AMPEGYVQER TIFFKDDGNY DATA SEQUENCE KTRAEVKFEG DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYIMADK DATA SEQUENCE QKNGIKVNFK IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQCA DATA SEQUENCE LSKDPNEKRD HMVLLEFVTA AGI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.648 176.870 -0.369 0.000 1.165 7 L CA 0.000 54.629 54.840 -0.352 0.000 0.813 7 L CB 0.000 41.764 42.059 -0.492 0.000 0.961 8 F N 0.481 120.470 119.950 0.066 0.000 2.791 8 F HA 0.146 4.625 4.527 -0.079 0.000 0.308 8 F C 1.978 177.852 175.800 0.123 0.000 1.138 8 F CA 0.569 58.642 58.000 0.122 0.000 1.294 8 F CB 0.257 39.298 39.000 0.069 0.000 0.975 8 F HN -0.035 nan 8.300 nan 0.000 0.512 9 T N -2.750 111.925 114.554 0.202 0.000 2.915 9 T HA 0.200 4.486 4.350 -0.107 0.000 0.269 9 T C 1.240 176.042 174.700 0.171 0.000 1.071 9 T CA 1.047 63.242 62.100 0.158 0.000 1.132 9 T CB -0.155 68.768 68.868 0.091 0.000 0.878 9 T HN 0.274 nan 8.240 nan 0.000 0.479 10 G N 0.318 109.224 108.800 0.176 0.000 3.247 10 G HA2 0.556 4.452 3.960 -0.107 0.000 0.226 10 G HA3 0.556 4.452 3.960 -0.107 0.000 0.226 10 G C -1.124 173.903 174.900 0.211 0.000 1.220 10 G CA -0.612 44.595 45.100 0.178 0.000 0.875 10 G HN 0.215 nan 8.290 nan 0.000 0.606 11 V N 0.239 120.245 119.914 0.154 0.000 2.572 11 V HA 0.400 4.455 4.120 -0.107 0.000 0.291 11 V C -0.103 176.077 176.094 0.144 0.000 1.039 11 V CA -0.124 62.255 62.300 0.132 0.000 1.055 11 V CB 1.055 32.911 31.823 0.055 0.000 0.969 11 V HN 0.373 nan 8.190 nan 0.000 0.482 12 V N 7.475 127.501 119.914 0.186 0.000 2.531 12 V HA 0.406 4.462 4.120 -0.107 0.000 0.301 12 V C -2.219 173.937 176.094 0.104 0.000 1.034 12 V CA -1.752 60.678 62.300 0.216 0.000 0.865 12 V CB 2.288 34.374 31.823 0.439 0.000 0.995 12 V HN 0.754 nan 8.190 nan 0.000 0.424 13 P HA 0.357 nan 4.420 nan 0.000 0.271 13 P C -0.913 176.389 177.300 0.005 0.000 1.218 13 P CA 0.084 63.187 63.100 0.006 0.000 0.780 13 P CB 1.303 33.011 31.700 0.013 0.000 0.901 14 I N 2.264 122.802 120.570 -0.055 0.000 2.608 14 I HA 0.425 4.531 4.170 -0.107 0.000 0.295 14 I C -0.378 175.710 176.117 -0.049 0.000 1.049 14 I CA -1.086 60.188 61.300 -0.044 0.000 1.063 14 I CB 2.140 40.083 38.000 -0.096 0.000 1.248 14 I HN 0.158 nan 8.210 nan 0.000 0.424 15 L N 6.117 127.329 121.223 -0.017 0.000 2.410 15 L HA 0.660 4.936 4.340 -0.107 0.000 0.270 15 L C -1.098 175.794 176.870 0.037 0.000 0.983 15 L CA -0.493 54.343 54.840 -0.008 0.000 0.822 15 L CB 2.095 44.153 42.059 -0.003 0.000 1.285 15 L HN 0.271 nan 8.230 nan 0.000 0.409 16 V N 3.704 123.663 119.914 0.076 0.000 2.588 16 V HA 0.662 4.718 4.120 -0.107 0.000 0.304 16 V C -0.861 175.328 176.094 0.158 0.000 1.042 16 V CA -0.687 61.708 62.300 0.159 0.000 0.877 16 V CB 1.886 33.914 31.823 0.342 0.000 0.996 16 V HN 0.632 nan 8.190 nan 0.000 0.425 17 E N 4.398 124.669 120.200 0.119 0.000 2.224 17 E HA 0.599 4.885 4.350 -0.107 0.000 0.265 17 E C -1.263 175.381 176.600 0.074 0.000 0.878 17 E CA -0.460 55.997 56.400 0.095 0.000 0.759 17 E CB 3.155 32.888 29.700 0.055 0.000 1.164 17 E HN 0.640 nan 8.360 nan 0.000 0.414 18 L N 2.355 123.618 121.223 0.066 0.000 2.410 18 L HA 0.480 4.756 4.340 -0.107 0.000 0.270 18 L C -1.379 175.439 176.870 -0.086 0.000 0.983 18 L CA -0.582 54.260 54.840 0.003 0.000 0.822 18 L CB 1.672 43.750 42.059 0.033 0.000 1.285 18 L HN 0.249 nan 8.230 nan 0.000 0.409 19 D N 4.384 124.691 120.400 -0.156 0.000 2.381 19 D HA 0.533 5.109 4.640 -0.107 0.000 0.235 19 D C -0.224 175.822 176.300 -0.424 0.000 1.068 19 D CA 0.005 53.853 54.000 -0.253 0.000 0.832 19 D CB 2.203 42.912 40.800 -0.153 0.000 1.101 19 D HN 0.729 nan 8.370 nan 0.000 0.515 20 G N 0.791 109.076 108.800 -0.859 0.000 2.473 20 G HA2 0.484 4.380 3.960 -0.107 0.000 0.321 20 G HA3 0.484 4.380 3.960 -0.107 0.000 0.321 20 G C -1.147 173.249 174.900 -0.841 0.000 1.200 20 G CA -0.428 44.004 45.100 -1.112 0.000 0.963 20 G HN 0.261 nan 8.290 nan 0.000 0.483 21 D N 0.482 120.664 120.400 -0.363 0.000 2.478 21 D HA 0.328 4.904 4.640 -0.107 0.000 0.240 21 D C -1.262 175.079 176.300 0.069 0.000 1.364 21 D CA -0.210 53.739 54.000 -0.085 0.000 0.987 21 D CB 1.783 42.537 40.800 -0.075 0.000 1.328 21 D HN 0.153 nan 8.370 nan 0.000 0.584 22 V N 4.427 124.464 119.914 0.204 0.000 2.378 22 V HA 0.318 4.373 4.120 -0.107 0.000 0.288 22 V C 0.428 176.681 176.094 0.265 0.000 1.016 22 V CA -0.749 61.669 62.300 0.198 0.000 0.840 22 V CB 1.199 33.057 31.823 0.058 0.000 0.994 22 V HN 0.654 nan 8.190 nan 0.000 0.431 23 N N 4.073 122.931 118.700 0.263 0.000 2.725 23 N HA -0.217 4.459 4.740 -0.107 0.000 0.249 23 N C 1.164 176.739 175.510 0.109 0.000 1.103 23 N CA 1.852 55.048 53.050 0.244 0.000 0.707 23 N CB -1.022 37.665 38.487 0.333 0.000 1.043 23 N HN 1.429 nan 8.380 nan 0.000 0.553 24 G N -2.222 106.607 108.800 0.048 0.000 2.225 24 G HA2 -0.351 3.544 3.960 -0.107 0.000 0.254 24 G HA3 -0.351 3.544 3.960 -0.107 0.000 0.254 24 G C -0.162 174.653 174.900 -0.141 0.000 0.988 24 G CA 0.397 45.449 45.100 -0.081 0.000 0.625 24 G HN 0.687 nan 8.290 nan 0.000 0.527 25 H N 1.676 120.780 119.070 0.057 0.000 2.864 25 H HA 0.535 5.026 4.556 -0.107 0.000 0.281 25 H C 0.571 175.988 175.328 0.148 0.000 1.093 25 H CA 0.277 56.372 56.048 0.077 0.000 1.453 25 H CB 0.644 30.435 29.762 0.048 0.000 1.462 25 H HN 0.285 nan 8.280 nan 0.000 0.480 26 K N 3.877 124.380 120.400 0.171 0.000 2.143 26 K HA 0.424 4.680 4.320 -0.107 0.000 0.272 26 K C -0.798 175.924 176.600 0.204 0.000 1.001 26 K CA -0.593 55.752 56.287 0.096 0.000 0.915 26 K CB 1.093 33.592 32.500 -0.001 0.000 1.047 26 K HN 0.489 nan 8.250 nan 0.000 0.458 27 F N -2.260 117.671 119.950 -0.032 0.000 2.711 27 F HA 0.602 5.065 4.527 -0.108 0.000 0.313 27 F C -1.106 174.673 175.800 -0.035 0.000 1.141 27 F CA -1.022 56.955 58.000 -0.039 0.000 0.941 27 F CB 1.418 40.371 39.000 -0.078 0.000 1.349 27 F HN 0.231 nan 8.300 nan 0.000 0.464 28 S N 0.802 116.576 115.700 0.124 0.000 2.541 28 S HA 0.814 5.220 4.470 -0.107 0.000 0.280 28 S C -1.508 173.209 174.600 0.194 0.000 1.112 28 S CA -0.737 57.491 58.200 0.047 0.000 0.925 28 S CB 2.075 65.292 63.200 0.030 0.000 1.067 28 S HN 0.645 nan 8.310 nan 0.000 0.479 29 V N 2.216 122.244 119.914 0.191 0.000 2.638 29 V HA 0.646 4.702 4.120 -0.107 0.000 0.306 29 V C -0.526 175.728 176.094 0.266 0.000 1.052 29 V CA -0.531 61.946 62.300 0.296 0.000 0.885 29 V CB 2.173 34.214 31.823 0.362 0.000 0.999 29 V HN 0.877 nan 8.190 nan 0.000 0.424 30 S N 2.163 118.032 115.700 0.282 0.000 2.500 30 S HA 0.886 5.292 4.470 -0.107 0.000 0.301 30 S C 0.081 174.817 174.600 0.227 0.000 1.092 30 S CA -0.518 57.808 58.200 0.210 0.000 1.030 30 S CB 1.958 65.230 63.200 0.120 0.000 1.031 30 S HN 1.136 nan 8.310 nan 0.000 0.483 31 G N 1.290 110.174 108.800 0.141 0.000 2.612 31 G HA2 0.719 4.615 3.960 -0.107 0.000 0.298 31 G HA3 0.719 4.615 3.960 -0.107 0.000 0.298 31 G C -1.639 173.122 174.900 -0.232 0.000 1.336 31 G CA -0.692 44.284 45.100 -0.207 0.000 0.953 31 G HN 0.584 nan 8.290 nan 0.000 0.482 32 E N -0.488 119.501 120.200 -0.350 0.000 2.383 32 E HA 0.715 5.001 4.350 -0.107 0.000 0.275 32 E C -0.070 176.366 176.600 -0.273 0.000 0.918 32 E CA -0.731 55.531 56.400 -0.229 0.000 0.764 32 E CB 2.761 32.374 29.700 -0.145 0.000 1.252 32 E HN 1.034 nan 8.360 nan 0.000 0.449 33 G N 1.168 109.846 108.800 -0.203 0.000 2.455 33 G HA2 0.261 4.156 3.960 -0.107 0.000 0.223 33 G HA3 0.261 4.156 3.960 -0.107 0.000 0.223 33 G C -1.636 173.157 174.900 -0.178 0.000 1.226 33 G CA -0.401 44.578 45.100 -0.201 0.000 0.948 33 G HN 0.623 nan 8.290 nan 0.000 0.478 34 E N -1.292 118.780 120.200 -0.214 0.000 2.445 34 E HA 0.647 4.933 4.350 -0.107 0.000 0.279 34 E C -0.539 175.824 176.600 -0.394 0.000 1.018 34 E CA -0.794 55.466 56.400 -0.234 0.000 0.816 34 E CB 1.830 31.447 29.700 -0.139 0.000 1.356 34 E HN 1.398 nan 8.360 nan 0.000 0.462 35 G N 0.278 108.747 108.800 -0.552 0.000 2.571 35 G HA2 0.460 4.355 3.960 -0.107 0.000 0.304 35 G HA3 0.460 4.355 3.960 -0.107 0.000 0.304 35 G C -1.672 173.150 174.900 -0.130 0.000 1.314 35 G CA -0.463 44.128 45.100 -0.850 0.000 0.975 35 G HN 0.429 nan 8.290 nan 0.000 0.485 36 D N 1.283 121.755 120.400 0.120 0.000 2.358 36 D HA 0.417 4.993 4.640 -0.107 0.000 0.253 36 D C 1.136 177.700 176.300 0.441 0.000 1.288 36 D CA -0.138 54.061 54.000 0.330 0.000 0.950 36 D CB 1.504 42.444 40.800 0.232 0.000 1.197 36 D HN 0.376 nan 8.370 nan 0.000 0.550 37 A N 2.475 125.615 122.820 0.533 0.000 2.024 37 A HA -0.133 4.123 4.320 -0.107 0.000 0.220 37 A C 1.945 179.688 177.584 0.263 0.000 1.164 37 A CA 1.581 53.843 52.037 0.375 0.000 0.643 37 A CB -0.274 18.885 19.000 0.264 0.000 0.806 37 A HN 0.548 nan 8.150 nan 0.000 0.451 38 T N -1.430 113.286 114.554 0.269 0.000 2.833 38 T HA -0.138 4.148 4.350 -0.107 0.000 0.269 38 T C 1.333 176.030 174.700 -0.004 0.000 1.054 38 T CA 1.799 63.965 62.100 0.109 0.000 1.135 38 T CB -0.357 68.560 68.868 0.081 0.000 0.869 38 T HN 0.661 nan 8.240 nan 0.000 0.466 39 Y N -0.005 120.373 120.300 0.130 0.000 2.458 39 Y HA 0.403 4.885 4.550 -0.113 0.000 0.254 39 Y C 1.870 177.858 175.900 0.147 0.000 1.120 39 Y CA -0.307 57.862 58.100 0.116 0.000 1.282 39 Y CB 0.057 38.597 38.460 0.134 0.000 1.109 39 Y HN 0.260 nan 8.280 nan 0.000 0.526 40 G N 1.313 110.302 108.800 0.314 0.000 2.198 40 G HA2 -0.328 3.567 3.960 -0.107 0.000 0.257 40 G HA3 -0.328 3.567 3.960 -0.107 0.000 0.257 40 G C 0.096 175.184 174.900 0.313 0.000 1.042 40 G CA 0.408 45.664 45.100 0.260 0.000 0.791 40 G HN 0.343 nan 8.290 nan 0.000 0.502 41 K N -0.322 120.264 120.400 0.310 0.000 2.207 41 K HA 0.800 5.056 4.320 -0.107 0.000 0.255 41 K C -0.236 176.346 176.600 -0.030 0.000 0.941 41 K CA -1.016 55.380 56.287 0.183 0.000 0.825 41 K CB 0.885 33.544 32.500 0.265 0.000 1.119 41 K HN 0.149 nan 8.250 nan 0.000 0.430 42 L N 2.780 123.904 121.223 -0.165 0.000 2.386 42 L HA 0.459 4.735 4.340 -0.107 0.000 0.271 42 L C -0.768 175.957 176.870 -0.242 0.000 0.993 42 L CA -0.841 53.861 54.840 -0.229 0.000 0.819 42 L CB 2.363 44.313 42.059 -0.181 0.000 1.294 42 L HN 0.804 nan 8.230 nan 0.000 0.414 43 T N 1.456 115.872 114.554 -0.230 0.000 2.906 43 T HA 0.787 5.073 4.350 -0.107 0.000 0.302 43 T C -0.775 173.797 174.700 -0.214 0.000 1.002 43 T CA -0.595 61.383 62.100 -0.204 0.000 0.988 43 T CB 0.895 69.656 68.868 -0.179 0.000 0.972 43 T HN 0.335 nan 8.240 nan 0.000 0.447 44 L N 1.778 122.871 121.223 -0.216 0.000 2.424 44 L HA 0.685 4.960 4.340 -0.107 0.000 0.258 44 L C -0.589 176.035 176.870 -0.411 0.000 0.995 44 L CA -1.092 53.533 54.840 -0.358 0.000 0.821 44 L CB 2.895 44.684 42.059 -0.450 0.000 1.383 44 L HN 0.588 nan 8.230 nan 0.000 0.410 45 K N 1.501 121.578 120.400 -0.539 0.000 2.345 45 K HA 0.677 4.933 4.320 -0.107 0.000 0.255 45 K C -1.827 174.411 176.600 -0.603 0.000 0.934 45 K CA -0.420 55.632 56.287 -0.392 0.000 0.801 45 K CB 1.337 33.712 32.500 -0.207 0.000 1.137 45 K HN 0.331 nan 8.250 nan 0.000 0.424 46 F N 4.219 124.103 119.950 -0.110 0.000 2.508 46 F HA 0.506 4.968 4.527 -0.108 0.000 0.325 46 F C -0.028 175.753 175.800 -0.032 0.000 1.090 46 F CA -1.000 56.970 58.000 -0.050 0.000 0.945 46 F CB 1.379 40.360 39.000 -0.030 0.000 1.156 46 F HN 0.176 nan 8.300 nan 0.000 0.463 47 I N 2.098 122.860 120.570 0.319 0.000 2.498 47 I HA 0.169 4.275 4.170 -0.107 0.000 0.290 47 I C -0.647 175.744 176.117 0.456 0.000 1.032 47 I CA -0.873 60.620 61.300 0.321 0.000 1.073 47 I CB 1.587 39.686 38.000 0.165 0.000 1.251 47 I HN 0.604 nan 8.210 nan 0.000 0.426 48 C N 6.180 125.785 119.300 0.510 0.000 2.322 48 C HA 0.282 4.678 4.460 -0.107 0.000 0.343 48 C C 1.787 176.914 174.990 0.228 0.000 1.190 48 C CA -0.142 59.090 59.018 0.357 0.000 1.704 48 C CB -1.005 26.884 27.740 0.249 0.000 2.293 48 C HN 0.958 nan 8.230 nan 0.000 0.523 49 T N 0.834 115.502 114.554 0.189 0.000 3.160 49 T HA -0.050 4.236 4.350 -0.107 0.000 0.257 49 T C 1.116 175.878 174.700 0.103 0.000 1.147 49 T CA 1.178 63.355 62.100 0.127 0.000 1.064 49 T CB -0.451 68.479 68.868 0.105 0.000 0.949 49 T HN 0.851 nan 8.240 nan 0.000 0.526 50 T N -2.488 112.137 114.554 0.118 0.000 3.092 50 T HA 0.632 4.917 4.350 -0.107 0.000 0.258 50 T C 1.237 175.985 174.700 0.081 0.000 1.031 50 T CA 0.061 62.218 62.100 0.096 0.000 0.925 50 T CB 0.262 69.199 68.868 0.116 0.000 1.036 50 T HN 0.813 nan 8.240 nan 0.000 0.544 51 G N 1.799 110.648 108.800 0.081 0.000 2.456 51 G HA2 -0.057 3.838 3.960 -0.107 0.000 0.204 51 G HA3 -0.057 3.838 3.960 -0.107 0.000 0.204 51 G C -1.331 173.599 174.900 0.049 0.000 1.193 51 G CA -0.959 44.177 45.100 0.059 0.000 1.220 51 G HN 0.469 nan 8.290 nan 0.000 0.565 52 K N 0.350 120.756 120.400 0.010 0.000 2.249 52 K HA 0.507 4.763 4.320 -0.107 0.000 0.280 52 K C -0.208 176.323 176.600 -0.113 0.000 1.033 52 K CA -0.546 55.719 56.287 -0.037 0.000 0.946 52 K CB 1.716 34.178 32.500 -0.063 0.000 1.005 52 K HN 0.425 nan 8.250 nan 0.000 0.469 53 L N 6.478 127.573 121.223 -0.213 0.000 2.361 53 L HA 0.110 4.386 4.340 -0.107 0.000 0.278 53 L C -1.530 175.108 176.870 -0.386 0.000 1.113 53 L CA -1.305 53.247 54.840 -0.480 0.000 0.849 53 L CB 0.720 42.279 42.059 -0.834 0.000 1.155 53 L HN 0.553 nan 8.230 nan 0.000 0.452 54 P HA -0.050 nan 4.420 nan 0.000 0.233 54 P C -0.138 176.869 177.300 -0.488 0.000 1.167 54 P CA 0.705 63.585 63.100 -0.366 0.000 0.770 54 P CB 0.050 31.518 31.700 -0.387 0.000 0.837 55 V N -5.336 114.226 119.914 -0.586 0.000 3.074 55 V HA 0.701 4.757 4.120 -0.107 0.000 0.314 55 V C -3.188 172.660 176.094 -0.409 0.000 1.117 55 V CA -3.389 58.546 62.300 -0.608 0.000 1.014 55 V CB 1.375 32.859 31.823 -0.565 0.000 1.057 55 V HN -0.339 nan 8.190 nan 0.000 0.438 56 P HA 0.224 nan 4.420 nan 0.000 0.271 56 P C -0.170 177.083 177.300 -0.079 0.000 1.216 56 P CA 0.179 63.236 63.100 -0.071 0.000 0.771 56 P CB 0.453 32.118 31.700 -0.058 0.000 0.864 57 W N 4.295 125.639 121.300 0.073 0.000 2.321 57 W HA -0.156 4.439 4.660 -0.108 0.000 0.306 57 W C -0.671 175.886 176.519 0.063 0.000 1.217 57 W CA 1.569 58.957 57.345 0.072 0.000 1.257 57 W CB -2.379 27.199 29.460 0.197 0.000 1.145 57 W HN 0.562 nan 8.180 nan 0.000 0.509 58 P HA -0.202 nan 4.420 nan 0.000 0.218 58 P C 1.607 179.132 177.300 0.376 0.000 1.148 58 P CA 2.821 66.133 63.100 0.353 0.000 0.822 58 P CB -0.533 31.330 31.700 0.272 0.000 0.784 59 T N -3.761 110.878 114.554 0.141 0.000 3.072 59 T HA -0.024 4.262 4.350 -0.107 0.000 0.266 59 T C 1.392 176.382 174.700 0.484 0.000 1.127 59 T CA 0.850 63.135 62.100 0.309 0.000 1.107 59 T CB -0.936 68.011 68.868 0.131 0.000 0.910 59 T HN 0.083 nan 8.240 nan 0.000 0.513 60 L N 0.199 121.590 121.223 0.281 0.000 2.640 60 L HA 0.280 4.556 4.340 -0.107 0.000 0.230 60 L C 2.375 179.324 176.870 0.132 0.000 1.123 60 L CA -0.190 54.760 54.840 0.184 0.000 0.900 60 L CB -0.009 42.072 42.059 0.036 0.000 1.146 60 L HN 0.088 nan 8.230 nan 0.000 0.484 61 V N 0.589 120.596 119.914 0.155 0.000 2.231 61 V HA -0.340 3.716 4.120 -0.107 0.000 0.248 61 V C 2.821 178.927 176.094 0.020 0.000 1.054 61 V CA 2.826 65.107 62.300 -0.032 0.000 1.015 61 V CB -1.030 30.626 31.823 -0.279 0.000 0.638 61 V HN 0.691 nan 8.190 nan 0.000 0.444 62 T N -2.831 111.834 114.554 0.186 0.000 2.803 62 T HA -0.229 4.057 4.350 -0.107 0.000 0.269 62 T C 1.689 176.523 174.700 0.223 0.000 1.052 62 T CA 2.140 64.377 62.100 0.228 0.000 1.136 62 T CB -0.689 68.430 68.868 0.418 0.000 0.864 62 T HN 0.488 nan 8.240 nan 0.000 0.467 63 T N 1.746 116.426 114.554 0.210 0.000 2.851 63 T HA 0.297 4.583 4.350 -0.107 0.000 0.262 63 T C 0.989 175.746 174.700 0.096 0.000 1.043 63 T CA 0.310 62.506 62.100 0.160 0.000 1.140 63 T CB -0.324 68.620 68.868 0.128 0.000 0.872 63 T HN 0.311 nan 8.240 nan 0.000 0.446 69 Q N 0.412 120.190 119.800 -0.036 0.000 2.541 69 Q HA -0.058 4.218 4.340 -0.107 0.000 0.215 69 Q C 2.001 177.703 176.000 -0.498 0.000 0.977 69 Q CA 1.594 57.136 55.803 -0.435 0.000 0.934 69 Q CB -0.057 28.064 28.738 -1.029 0.000 0.988 69 Q HN 1.123 nan 8.270 nan 0.000 0.521 70 C N -1.710 117.467 119.300 -0.205 0.000 2.472 70 C HA 0.052 4.447 4.460 -0.107 0.000 0.278 70 C C 1.522 176.131 174.990 -0.634 0.000 1.447 70 C CA -0.398 58.411 59.018 -0.348 0.000 1.773 70 C CB -1.286 26.243 27.740 -0.351 0.000 1.793 70 C HN 0.250 nan 8.230 nan 0.000 0.544 71 F N 2.099 121.973 119.950 -0.128 0.000 2.732 71 F HA 0.221 4.684 4.527 -0.106 0.000 0.303 71 F C 1.500 177.299 175.800 -0.001 0.000 1.110 71 F CA -0.043 57.940 58.000 -0.029 0.000 1.355 71 F CB -0.424 38.613 39.000 0.061 0.000 1.081 71 F HN 0.044 nan 8.300 nan 0.000 0.565 72 S N 0.787 116.536 115.700 0.082 0.000 2.572 72 S HA 0.129 4.535 4.470 -0.107 0.000 0.279 72 S C 0.497 175.184 174.600 0.145 0.000 1.341 72 S CA -0.588 57.663 58.200 0.085 0.000 1.043 72 S CB 0.673 63.897 63.200 0.040 0.000 0.887 72 S HN 0.244 nan 8.310 nan 0.000 0.516 73 R N 1.983 122.531 120.500 0.080 0.000 2.210 73 R HA 0.188 4.464 4.340 -0.107 0.000 0.338 73 R C -1.581 174.719 176.300 0.000 0.000 1.062 73 R CA -0.212 55.936 56.100 0.081 0.000 0.902 73 R CB 0.109 30.441 30.300 0.053 0.000 1.050 73 R HN 0.577 nan 8.270 nan 0.000 0.461 74 Y N 6.165 126.454 120.300 -0.018 0.000 2.367 74 Y HA 0.288 4.775 4.550 -0.105 0.000 0.342 74 Y C -1.738 174.125 175.900 -0.063 0.000 0.979 74 Y CA -2.209 55.864 58.100 -0.046 0.000 1.161 74 Y CB 1.278 39.712 38.460 -0.043 0.000 1.155 74 Y HN 0.586 nan 8.280 nan 0.000 0.503 75 P HA -0.111 nan 4.420 nan 0.000 0.268 75 P C 0.897 178.203 177.300 0.010 0.000 1.208 75 P CA 0.131 63.233 63.100 0.003 0.000 0.777 75 P CB 0.810 32.523 31.700 0.023 0.000 0.875 76 D N 1.185 121.630 120.400 0.076 0.000 2.182 76 D HA -0.227 4.348 4.640 -0.107 0.000 0.201 76 D C 1.239 177.582 176.300 0.072 0.000 0.986 76 D CA 1.248 55.288 54.000 0.068 0.000 0.847 76 D CB -0.021 40.823 40.800 0.072 0.000 0.942 76 D HN 0.576 nan 8.370 nan 0.000 0.467 77 H N -0.666 118.427 119.070 0.038 0.000 2.555 77 H HA 0.053 4.545 4.556 -0.106 0.000 0.269 77 H C 1.312 176.691 175.328 0.086 0.000 0.988 77 H CA 0.280 56.354 56.048 0.044 0.000 1.178 77 H CB -0.277 29.505 29.762 0.034 0.000 1.373 77 H HN 0.256 nan 8.280 nan 0.000 0.588 78 M N 0.271 119.686 119.600 -0.309 0.000 2.306 78 M HA 0.154 4.570 4.480 -0.107 0.000 0.292 78 M C 1.430 177.766 176.300 0.061 0.000 1.018 78 M CA -0.112 55.142 55.300 -0.076 0.000 1.007 78 M CB 0.693 33.172 32.600 -0.202 0.000 1.510 78 M HN 0.001 nan 8.290 nan 0.000 0.537 79 K N 0.908 121.299 120.400 -0.015 0.000 2.218 79 K HA -0.170 4.086 4.320 -0.107 0.000 0.205 79 K C 1.382 177.873 176.600 -0.183 0.000 1.046 79 K CA 1.162 57.408 56.287 -0.068 0.000 0.933 79 K CB -0.069 32.403 32.500 -0.046 0.000 0.728 79 K HN 0.514 nan 8.250 nan 0.000 0.454 80 Q N -0.355 119.287 119.800 -0.263 0.000 2.482 80 Q HA -0.053 4.223 4.340 -0.107 0.000 0.209 80 Q C 0.581 176.279 176.000 -0.504 0.000 0.961 80 Q CA 0.493 56.071 55.803 -0.375 0.000 0.945 80 Q CB 0.292 28.783 28.738 -0.411 0.000 1.012 80 Q HN 0.444 nan 8.270 nan 0.000 0.515 81 H N -0.909 118.066 119.070 -0.159 0.000 2.592 81 H HA 0.104 4.596 4.556 -0.106 0.000 0.279 81 H C -0.271 174.877 175.328 -0.300 0.000 1.089 81 H CA -0.028 55.905 56.048 -0.191 0.000 1.150 81 H CB 0.608 30.203 29.762 -0.277 0.000 1.575 81 H HN 0.082 nan 8.280 nan 0.000 0.547 82 D N 1.103 121.223 120.400 -0.466 0.000 2.522 82 D HA -0.051 4.525 4.640 -0.107 0.000 0.218 82 D C 1.102 177.170 176.300 -0.387 0.000 1.149 82 D CA -0.494 52.999 54.000 -0.845 0.000 0.981 82 D CB -0.476 39.704 40.800 -1.033 0.000 1.041 82 D HN 0.114 nan 8.370 nan 0.000 0.518 83 F N 3.002 122.696 119.950 -0.426 0.000 2.126 83 F HA -0.207 4.262 4.527 -0.096 0.000 0.299 83 F C 1.225 176.794 175.800 -0.386 0.000 1.096 83 F CA 1.445 59.190 58.000 -0.424 0.000 1.255 83 F CB -0.255 38.418 39.000 -0.544 0.000 0.997 83 F HN 0.166 nan 8.300 nan 0.000 0.479 84 F N 1.263 121.062 119.950 -0.251 0.000 2.043 84 F HA -0.242 4.217 4.527 -0.113 0.000 0.297 84 F C 2.425 178.085 175.800 -0.233 0.000 1.118 84 F CA 2.147 59.987 58.000 -0.266 0.000 1.202 84 F CB -1.202 37.757 39.000 -0.068 0.000 0.965 84 F HN -0.108 nan 8.300 nan 0.000 0.482 85 K N 0.155 120.479 120.400 -0.127 0.000 2.155 85 K HA -0.092 4.164 4.320 -0.107 0.000 0.203 85 K C 2.276 178.829 176.600 -0.078 0.000 1.052 85 K CA 1.350 57.547 56.287 -0.149 0.000 0.948 85 K CB -0.416 31.913 32.500 -0.284 0.000 0.728 85 K HN 0.343 nan 8.250 nan 0.000 0.448 86 S N 1.092 116.667 115.700 -0.209 0.000 2.419 86 S HA -0.107 4.299 4.470 -0.107 0.000 0.233 86 S C 2.147 176.633 174.600 -0.189 0.000 1.016 86 S CA 0.998 59.085 58.200 -0.188 0.000 0.974 86 S CB -0.176 62.891 63.200 -0.222 0.000 0.786 86 S HN 0.273 nan 8.310 nan 0.000 0.492 87 A N 1.071 123.705 122.820 -0.309 0.000 2.167 87 A HA 0.376 4.632 4.320 -0.107 0.000 0.214 87 A C 1.087 178.670 177.584 -0.001 0.000 1.151 87 A CA 0.256 52.169 52.037 -0.208 0.000 0.735 87 A CB -0.366 18.420 19.000 -0.356 0.000 0.802 87 A HN 0.491 nan 8.150 nan 0.000 0.467 88 M N -0.015 119.632 119.600 0.077 0.000 2.247 88 M HA 0.209 4.625 4.480 -0.107 0.000 0.326 88 M C -1.414 174.950 176.300 0.107 0.000 1.134 88 M CA -2.221 53.192 55.300 0.189 0.000 1.136 88 M CB -0.019 32.841 32.600 0.433 0.000 1.454 88 M HN 0.006 nan 8.290 nan 0.000 0.467 89 P HA 0.006 nan 4.420 nan 0.000 0.240 89 P C 0.592 177.988 177.300 0.160 0.000 1.190 89 P CA 0.919 64.129 63.100 0.184 0.000 0.781 89 P CB 0.210 31.901 31.700 -0.014 0.000 0.931 90 E N 0.363 120.614 120.200 0.084 0.000 2.171 90 E HA 0.015 4.301 4.350 -0.107 0.000 0.197 90 E C 1.195 177.828 176.600 0.055 0.000 0.997 90 E CA 0.942 57.379 56.400 0.063 0.000 0.810 90 E CB -0.428 29.300 29.700 0.047 0.000 0.738 90 E HN 0.336 nan 8.360 nan 0.000 0.467 91 G N -0.070 108.764 108.800 0.056 0.000 2.660 91 G HA2 -0.200 3.696 3.960 -0.107 0.000 0.247 91 G HA3 -0.200 3.696 3.960 -0.107 0.000 0.247 91 G C -1.027 173.914 174.900 0.069 0.000 1.328 91 G CA -0.353 44.733 45.100 -0.025 0.000 0.884 91 G HN 0.260 nan 8.290 nan 0.000 0.531 92 Y N -3.368 116.996 120.300 0.108 0.000 2.571 92 Y HA 0.743 5.227 4.550 -0.110 0.000 0.341 92 Y C -0.199 175.801 175.900 0.167 0.000 1.076 92 Y CA -1.578 56.621 58.100 0.166 0.000 1.029 92 Y CB 1.033 39.657 38.460 0.273 0.000 1.308 92 Y HN 0.755 nan 8.280 nan 0.000 0.461 93 V N 2.926 123.073 119.914 0.388 0.000 2.465 93 V HA 0.357 4.413 4.120 -0.107 0.000 0.279 93 V C -0.460 175.858 176.094 0.375 0.000 1.045 93 V CA -0.400 62.068 62.300 0.280 0.000 0.938 93 V CB 1.277 33.211 31.823 0.185 0.000 0.986 93 V HN 0.845 nan 8.190 nan 0.000 0.467 94 Q N 3.897 123.898 119.800 0.335 0.000 2.325 94 Q HA 0.509 4.784 4.340 -0.107 0.000 0.270 94 Q C -1.050 175.078 176.000 0.213 0.000 1.020 94 Q CA -0.508 55.488 55.803 0.322 0.000 0.785 94 Q CB 1.608 30.599 28.738 0.422 0.000 1.259 94 Q HN 0.823 nan 8.270 nan 0.000 0.452 95 E N 3.409 123.713 120.200 0.174 0.000 2.266 95 E HA 0.610 4.896 4.350 -0.107 0.000 0.268 95 E C -1.029 175.651 176.600 0.134 0.000 0.879 95 E CA -0.861 55.619 56.400 0.133 0.000 0.762 95 E CB 2.348 32.111 29.700 0.104 0.000 1.199 95 E HN 0.456 nan 8.360 nan 0.000 0.422 96 R N 0.718 121.287 120.500 0.115 0.000 2.799 96 R HA 0.583 4.859 4.340 -0.107 0.000 0.270 96 R C -1.145 175.185 176.300 0.050 0.000 1.010 96 R CA -0.909 55.253 56.100 0.104 0.000 0.916 96 R CB 2.467 32.835 30.300 0.114 0.000 1.228 96 R HN 0.395 nan 8.270 nan 0.000 0.469 97 T N 1.794 116.363 114.554 0.025 0.000 2.879 97 T HA 0.521 4.807 4.350 -0.107 0.000 0.290 97 T C -0.476 174.086 174.700 -0.230 0.000 0.993 97 T CA -0.522 61.503 62.100 -0.126 0.000 0.975 97 T CB 1.071 69.883 68.868 -0.093 0.000 0.981 97 T HN 0.304 nan 8.240 nan 0.000 0.439 98 I N 3.575 123.884 120.570 -0.434 0.000 2.410 98 I HA 0.444 4.549 4.170 -0.107 0.000 0.286 98 I C -1.105 174.612 176.117 -0.667 0.000 1.009 98 I CA -0.781 60.168 61.300 -0.586 0.000 1.111 98 I CB 1.172 38.785 38.000 -0.645 0.000 1.262 98 I HN 0.523 nan 8.210 nan 0.000 0.443 99 F N 5.942 125.687 119.950 -0.342 0.000 2.388 99 F HA 0.442 4.905 4.527 -0.107 0.000 0.358 99 F C -0.196 175.395 175.800 -0.349 0.000 1.122 99 F CA -0.572 57.286 58.000 -0.237 0.000 1.056 99 F CB 0.705 39.654 39.000 -0.086 0.000 1.155 99 F HN 0.196 nan 8.300 nan 0.000 0.461 100 F N 2.853 122.797 119.950 -0.009 0.000 2.421 100 F HA 0.248 4.711 4.527 -0.107 0.000 0.358 100 F C 0.751 176.561 175.800 0.016 0.000 1.115 100 F CA -0.928 57.078 58.000 0.009 0.000 1.160 100 F CB 0.758 39.761 39.000 0.005 0.000 1.123 100 F HN 0.372 nan 8.300 nan 0.000 0.508 101 K N 4.089 124.577 120.400 0.147 0.000 2.530 101 K HA -0.124 4.132 4.320 -0.107 0.000 0.280 101 K C 0.154 176.806 176.600 0.087 0.000 1.004 101 K CA 0.517 56.858 56.287 0.090 0.000 1.071 101 K CB 0.132 32.670 32.500 0.064 0.000 0.876 101 K HN 0.740 nan 8.250 nan 0.000 0.487 102 D N 1.817 122.246 120.400 0.047 0.000 2.911 102 D HA -0.213 4.363 4.640 -0.107 0.000 0.227 102 D C -0.412 175.901 176.300 0.022 0.000 1.164 102 D CA 1.404 55.421 54.000 0.028 0.000 0.782 102 D CB -0.513 40.305 40.800 0.030 0.000 1.094 102 D HN 0.714 nan 8.370 nan 0.000 0.425 103 D N -2.123 118.283 120.400 0.010 0.000 3.103 103 D HA 0.507 5.083 4.640 -0.107 0.000 0.337 103 D C 0.644 176.789 176.300 -0.257 0.000 1.356 103 D CA 0.268 54.230 54.000 -0.064 0.000 0.951 103 D CB 0.488 41.301 40.800 0.022 0.000 1.438 103 D HN 0.005 nan 8.370 nan 0.000 0.562 104 G N -0.704 107.628 108.800 -0.780 0.000 2.516 104 G HA2 0.473 4.369 3.960 -0.107 0.000 0.276 104 G HA3 0.473 4.369 3.960 -0.107 0.000 0.276 104 G C -0.391 173.908 174.900 -1.001 0.000 1.390 104 G CA -0.092 44.160 45.100 -1.413 0.000 1.050 104 G HN 0.675 nan 8.290 nan 0.000 0.519 105 N N -3.099 115.141 118.700 -0.767 0.000 2.329 105 N HA 0.469 5.145 4.740 -0.107 0.000 0.282 105 N C -1.856 173.752 175.510 0.163 0.000 1.198 105 N CA -0.844 52.052 53.050 -0.257 0.000 0.790 105 N CB 1.484 39.650 38.487 -0.535 0.000 1.579 105 N HN 0.335 nan 8.380 nan 0.000 0.475 106 Y N -0.189 120.181 120.300 0.116 0.000 2.420 106 Y HA 0.560 5.046 4.550 -0.107 0.000 0.334 106 Y C 0.085 175.945 175.900 -0.067 0.000 1.094 106 Y CA -1.043 57.131 58.100 0.123 0.000 1.126 106 Y CB 1.655 40.226 38.460 0.185 0.000 1.217 106 Y HN 0.577 nan 8.280 nan 0.000 0.462 107 K N 1.743 122.227 120.400 0.141 0.000 2.463 107 K HA 0.554 4.810 4.320 -0.107 0.000 0.255 107 K C -1.122 175.508 176.600 0.050 0.000 0.942 107 K CA -0.438 55.874 56.287 0.041 0.000 0.814 107 K CB 1.208 33.718 32.500 0.016 0.000 1.122 107 K HN 0.856 nan 8.250 nan 0.000 0.425 108 T N 0.665 115.251 114.554 0.053 0.000 2.907 108 T HA 0.547 4.832 4.350 -0.107 0.000 0.292 108 T C -0.817 173.920 174.700 0.062 0.000 1.043 108 T CA -0.988 61.142 62.100 0.049 0.000 1.003 108 T CB 1.801 70.710 68.868 0.068 0.000 1.084 108 T HN 0.615 nan 8.240 nan 0.000 0.483 109 R N 0.944 121.476 120.500 0.055 0.000 2.515 109 R HA 0.697 4.973 4.340 -0.107 0.000 0.291 109 R C -1.560 174.782 176.300 0.071 0.000 1.046 109 R CA -0.563 55.578 56.100 0.069 0.000 0.914 109 R CB 1.478 31.809 30.300 0.052 0.000 1.191 109 R HN 1.045 nan 8.270 nan 0.000 0.435 110 A N 3.396 126.277 122.820 0.102 0.000 2.454 110 A HA 0.568 4.824 4.320 -0.107 0.000 0.302 110 A C -1.276 176.368 177.584 0.100 0.000 1.079 110 A CA -0.709 51.386 52.037 0.096 0.000 0.731 110 A CB 1.910 20.982 19.000 0.120 0.000 1.299 110 A HN 0.755 nan 8.150 nan 0.000 0.413 111 E N 0.593 120.826 120.200 0.056 0.000 2.191 111 E HA 0.509 4.795 4.350 -0.107 0.000 0.263 111 E C -1.547 175.024 176.600 -0.047 0.000 0.881 111 E CA -0.526 55.886 56.400 0.021 0.000 0.757 111 E CB 2.133 31.845 29.700 0.020 0.000 1.147 111 E HN 0.373 nan 8.360 nan 0.000 0.414 112 V N 4.929 124.737 119.914 -0.177 0.000 2.378 112 V HA 0.458 4.514 4.120 -0.107 0.000 0.288 112 V C -0.209 175.677 176.094 -0.345 0.000 1.016 112 V CA -0.534 61.581 62.300 -0.308 0.000 0.840 112 V CB 0.872 32.361 31.823 -0.558 0.000 0.994 112 V HN 0.660 nan 8.190 nan 0.000 0.431 113 K N 3.168 123.441 120.400 -0.212 0.000 2.615 113 K HA 0.584 4.839 4.320 -0.107 0.000 0.291 113 K C -1.595 174.920 176.600 -0.143 0.000 1.017 113 K CA -0.962 55.245 56.287 -0.134 0.000 0.882 113 K CB 1.393 33.870 32.500 -0.039 0.000 1.522 113 K HN 0.176 nan 8.250 nan 0.000 0.412 114 F N 1.570 121.497 119.950 -0.039 0.000 2.427 114 F HA 0.239 4.750 4.527 -0.026 0.000 0.352 114 F C 0.031 175.815 175.800 -0.027 0.000 1.100 114 F CA 0.250 58.226 58.000 -0.039 0.000 1.191 114 F CB 1.271 40.230 39.000 -0.068 0.000 1.128 114 F HN 0.390 nan 8.300 nan 0.000 0.533 115 E N 2.809 123.099 120.200 0.151 0.000 2.255 115 E HA 0.453 4.738 4.350 -0.107 0.000 0.245 115 E C 0.514 177.179 176.600 0.108 0.000 0.909 115 E CA -0.300 56.156 56.400 0.093 0.000 0.747 115 E CB 1.218 30.943 29.700 0.043 0.000 1.215 115 E HN 0.864 nan 8.360 nan 0.000 0.424 116 G N 3.617 112.475 108.800 0.097 0.000 2.550 116 G HA2 -0.331 3.565 3.960 -0.107 0.000 0.277 116 G HA3 -0.331 3.565 3.960 -0.107 0.000 0.277 116 G C 0.365 175.336 174.900 0.118 0.000 1.190 116 G CA 0.121 45.264 45.100 0.071 0.000 0.971 116 G HN 0.612 nan 8.290 nan 0.000 0.559 117 D N 1.210 121.669 120.400 0.099 0.000 2.349 117 D HA 0.144 4.720 4.640 -0.107 0.000 0.224 117 D C 1.014 177.462 176.300 0.247 0.000 1.029 117 D CA 1.312 55.389 54.000 0.128 0.000 0.879 117 D CB 0.002 40.837 40.800 0.058 0.000 0.906 117 D HN 0.356 nan 8.370 nan 0.000 0.528 118 T N 1.716 116.387 114.554 0.196 0.000 2.829 118 T HA 0.216 4.501 4.350 -0.107 0.000 0.282 118 T C 0.056 174.723 174.700 -0.055 0.000 0.990 118 T CA -0.666 61.493 62.100 0.100 0.000 1.028 118 T CB 2.224 71.116 68.868 0.041 0.000 0.951 118 T HN -0.092 nan 8.240 nan 0.000 0.460 119 L N 5.110 126.198 121.223 -0.225 0.000 2.278 119 L HA 0.485 4.760 4.340 -0.107 0.000 0.287 119 L C -0.937 175.840 176.870 -0.155 0.000 1.072 119 L CA -0.160 54.394 54.840 -0.476 0.000 0.819 119 L CB 0.254 42.118 42.059 -0.326 0.000 1.176 119 L HN 0.412 nan 8.230 nan 0.000 0.435 120 V N 5.222 125.047 119.914 -0.149 0.000 2.555 120 V HA 0.401 4.457 4.120 -0.107 0.000 0.302 120 V C -0.123 175.949 176.094 -0.038 0.000 1.038 120 V CA -0.892 61.377 62.300 -0.052 0.000 0.887 120 V CB 1.931 33.736 31.823 -0.030 0.000 0.991 120 V HN 0.800 nan 8.190 nan 0.000 0.434 121 N N 3.932 122.642 118.700 0.017 0.000 2.518 121 N HA 0.398 5.074 4.740 -0.107 0.000 0.254 121 N C -0.678 174.864 175.510 0.053 0.000 0.979 121 N CA -0.526 52.547 53.050 0.039 0.000 0.930 121 N CB 0.993 39.535 38.487 0.092 0.000 1.152 121 N HN 0.609 nan 8.380 nan 0.000 0.505 122 R N 3.491 124.012 120.500 0.035 0.000 2.265 122 R HA 0.531 4.807 4.340 -0.107 0.000 0.328 122 R C -0.500 175.823 176.300 0.037 0.000 0.969 122 R CA -0.588 55.532 56.100 0.035 0.000 0.832 122 R CB 0.950 31.263 30.300 0.021 0.000 1.139 122 R HN 0.506 nan 8.270 nan 0.000 0.457 123 I N 0.581 121.172 120.570 0.035 0.000 2.740 123 I HA 0.364 4.470 4.170 -0.107 0.000 0.303 123 I C -0.216 175.893 176.117 -0.014 0.000 1.044 123 I CA -0.745 60.570 61.300 0.025 0.000 1.064 123 I CB 2.153 40.175 38.000 0.036 0.000 1.249 123 I HN 0.481 nan 8.210 nan 0.000 0.433 124 E N 5.268 125.456 120.200 -0.020 0.000 2.224 124 E HA 0.632 4.918 4.350 -0.107 0.000 0.265 124 E C -1.881 174.681 176.600 -0.063 0.000 0.878 124 E CA -0.712 55.654 56.400 -0.056 0.000 0.759 124 E CB 2.235 31.915 29.700 -0.034 0.000 1.164 124 E HN 0.633 nan 8.360 nan 0.000 0.414 125 L N 3.973 125.121 121.223 -0.125 0.000 2.386 125 L HA 0.634 4.910 4.340 -0.107 0.000 0.271 125 L C -1.555 175.239 176.870 -0.127 0.000 0.993 125 L CA -0.728 54.035 54.840 -0.129 0.000 0.819 125 L CB 1.469 43.404 42.059 -0.206 0.000 1.294 125 L HN 0.365 nan 8.230 nan 0.000 0.414 126 K N 3.170 123.547 120.400 -0.039 0.000 2.463 126 K HA 0.724 4.980 4.320 -0.107 0.000 0.255 126 K C -0.822 175.868 176.600 0.150 0.000 0.942 126 K CA -0.302 55.998 56.287 0.021 0.000 0.814 126 K CB 2.014 34.531 32.500 0.027 0.000 1.122 126 K HN 0.667 nan 8.250 nan 0.000 0.425 127 G N 4.733 113.672 108.800 0.231 0.000 2.416 127 G HA2 0.683 4.579 3.960 -0.107 0.000 0.324 127 G HA3 0.683 4.579 3.960 -0.107 0.000 0.324 127 G C -0.759 174.424 174.900 0.470 0.000 1.194 127 G CA -0.798 44.636 45.100 0.556 0.000 0.922 127 G HN 0.728 nan 8.290 nan 0.000 0.467 128 I N -1.218 119.608 120.570 0.426 0.000 2.969 128 I HA 0.608 4.714 4.170 -0.107 0.000 0.307 128 I C -0.582 175.549 176.117 0.022 0.000 1.149 128 I CA -1.013 60.416 61.300 0.215 0.000 1.008 128 I CB 2.665 40.725 38.000 0.100 0.000 1.232 128 I HN 0.458 nan 8.210 nan 0.000 0.435 129 D N 1.677 122.099 120.400 0.035 0.000 2.945 129 D HA -0.201 4.375 4.640 -0.107 0.000 0.225 129 D C -0.630 175.575 176.300 -0.158 0.000 1.158 129 D CA 1.151 55.114 54.000 -0.061 0.000 0.805 129 D CB -1.208 39.530 40.800 -0.104 0.000 1.098 129 D HN 0.429 nan 8.370 nan 0.000 0.426 130 F N 0.683 120.643 119.950 0.017 0.000 2.389 130 F HA 0.218 4.681 4.527 -0.107 0.000 0.337 130 F C 1.571 177.356 175.800 -0.024 0.000 1.112 130 F CA -0.250 57.734 58.000 -0.026 0.000 1.192 130 F CB 0.699 39.660 39.000 -0.065 0.000 1.185 130 F HN -0.435 nan 8.300 nan 0.000 0.552 131 K N 2.388 122.863 120.400 0.125 0.000 2.322 131 K HA 0.011 4.267 4.320 -0.107 0.000 0.283 131 K C 1.058 177.689 176.600 0.051 0.000 1.042 131 K CA 0.006 56.331 56.287 0.063 0.000 0.958 131 K CB 0.886 33.404 32.500 0.031 0.000 0.984 131 K HN 0.761 nan 8.250 nan 0.000 0.473 132 E N 2.081 122.305 120.200 0.040 0.000 2.097 132 E HA -0.231 4.055 4.350 -0.107 0.000 0.196 132 E C 0.348 176.939 176.600 -0.015 0.000 1.000 132 E CA 1.675 58.085 56.400 0.017 0.000 0.804 132 E CB 0.319 30.038 29.700 0.030 0.000 0.740 132 E HN 0.614 nan 8.360 nan 0.000 0.454 133 D N -0.793 119.604 120.400 -0.005 0.000 2.559 133 D HA 0.097 4.673 4.640 -0.107 0.000 0.234 133 D C 0.522 176.812 176.300 -0.017 0.000 1.226 133 D CA -0.128 53.864 54.000 -0.014 0.000 0.830 133 D CB 0.104 40.903 40.800 -0.002 0.000 1.028 133 D HN 0.120 nan 8.370 nan 0.000 0.492 134 G N 0.444 109.233 108.800 -0.020 0.000 2.588 134 G HA2 -0.006 3.890 3.960 -0.107 0.000 0.278 134 G HA3 -0.006 3.890 3.960 -0.107 0.000 0.278 134 G C 0.957 175.827 174.900 -0.050 0.000 1.307 134 G CA -0.517 44.574 45.100 -0.015 0.000 1.016 134 G HN 0.011 nan 8.290 nan 0.000 0.503 135 N N -0.653 118.022 118.700 -0.041 0.000 2.309 135 N HA -0.107 4.569 4.740 -0.107 0.000 0.182 135 N C 2.006 177.418 175.510 -0.162 0.000 1.018 135 N CA 0.554 53.566 53.050 -0.064 0.000 0.876 135 N CB 0.006 38.482 38.487 -0.018 0.000 0.972 135 N HN 0.305 nan 8.380 nan 0.000 0.434 136 I N 1.166 121.600 120.570 -0.225 0.000 2.201 136 I HA -0.096 4.009 4.170 -0.107 0.000 0.233 136 I C 2.284 178.088 176.117 -0.521 0.000 1.067 136 I CA 0.690 61.739 61.300 -0.417 0.000 1.354 136 I CB -1.265 36.417 38.000 -0.530 0.000 1.108 136 I HN 0.020 nan 8.210 nan 0.000 0.411 137 L N 0.659 121.630 121.223 -0.420 0.000 2.265 137 L HA -0.097 4.179 4.340 -0.107 0.000 0.215 137 L C 2.163 178.793 176.870 -0.401 0.000 1.117 137 L CA 1.110 55.678 54.840 -0.454 0.000 0.782 137 L CB -0.840 41.058 42.059 -0.268 0.000 0.914 137 L HN 0.361 nan 8.230 nan 0.000 0.441 138 G N -2.914 105.724 108.800 -0.269 0.000 3.042 138 G HA2 -0.050 3.846 3.960 -0.107 0.000 0.212 138 G HA3 -0.050 3.846 3.960 -0.107 0.000 0.212 138 G C 0.278 175.144 174.900 -0.057 0.000 1.166 138 G CA -0.301 44.724 45.100 -0.125 0.000 0.767 138 G HN 0.517 nan 8.290 nan 0.000 0.546 139 H N -0.169 118.831 119.070 -0.117 0.000 2.592 139 H HA -0.115 4.376 4.556 -0.107 0.000 0.323 139 H C 0.617 175.915 175.328 -0.051 0.000 1.117 139 H CA 1.254 57.244 56.048 -0.096 0.000 1.120 139 H CB -1.145 28.562 29.762 -0.092 0.000 1.561 139 H HN 0.484 nan 8.280 nan 0.000 0.409 140 K N 0.671 121.078 120.400 0.011 0.000 2.399 140 K HA 0.289 4.545 4.320 -0.107 0.000 0.204 140 K C 0.755 177.377 176.600 0.036 0.000 1.023 140 K CA -0.041 56.262 56.287 0.027 0.000 1.127 140 K CB 1.121 33.626 32.500 0.008 0.000 0.856 140 K HN 0.159 nan 8.250 nan 0.000 0.514 141 L N 1.726 122.971 121.223 0.037 0.000 2.343 141 L HA 0.254 4.530 4.340 -0.107 0.000 0.275 141 L C 0.381 177.313 176.870 0.103 0.000 1.056 141 L CA -0.725 54.148 54.840 0.054 0.000 0.804 141 L CB 1.096 43.155 42.059 0.000 0.000 1.203 141 L HN 0.089 nan 8.230 nan 0.000 0.440 142 E N 0.743 121.009 120.200 0.110 0.000 2.398 142 E HA -0.040 4.245 4.350 -0.107 0.000 0.263 142 E C -1.040 175.672 176.600 0.187 0.000 1.046 142 E CA -0.145 56.336 56.400 0.136 0.000 0.908 142 E CB 0.691 30.455 29.700 0.106 0.000 0.963 142 E HN 0.337 nan 8.360 nan 0.000 0.431 143 Y N 4.760 125.114 120.300 0.089 0.000 2.636 143 Y HA 0.071 4.557 4.550 -0.107 0.000 0.334 143 Y C -0.722 175.247 175.900 0.114 0.000 1.286 143 Y CA -0.252 57.912 58.100 0.106 0.000 1.688 143 Y CB -0.843 37.658 38.460 0.068 0.000 1.662 143 Y HN 0.507 nan 8.280 nan 0.000 0.465 144 N N 0.938 119.607 118.700 -0.051 0.000 3.364 144 N HA 0.383 5.059 4.740 -0.107 0.000 0.294 144 N C -2.348 173.247 175.510 0.141 0.000 1.562 144 N CA -1.040 52.005 53.050 -0.008 0.000 0.862 144 N CB 1.287 39.805 38.487 0.052 0.000 1.691 144 N HN 0.127 nan 8.380 nan 0.000 0.572 145 Y N -0.790 119.511 120.300 0.001 0.000 2.480 145 Y HA 0.438 4.925 4.550 -0.106 0.000 0.329 145 Y C -1.292 174.637 175.900 0.048 0.000 1.127 145 Y CA -0.744 57.396 58.100 0.067 0.000 1.037 145 Y CB 1.662 40.152 38.460 0.049 0.000 1.320 145 Y HN 0.563 nan 8.280 nan 0.000 0.446 146 N N 1.436 120.118 118.700 -0.030 0.000 2.458 146 N HA 0.397 5.073 4.740 -0.107 0.000 0.271 146 N C -0.943 174.466 175.510 -0.169 0.000 1.210 146 N CA -0.441 52.530 53.050 -0.131 0.000 0.978 146 N CB 1.490 39.794 38.487 -0.305 0.000 1.206 146 N HN 0.466 nan 8.380 nan 0.000 0.536 147 S N -0.149 115.386 115.700 -0.274 0.000 2.586 147 S HA 0.409 4.815 4.470 -0.107 0.000 0.274 147 S C -0.678 173.634 174.600 -0.480 0.000 1.281 147 S CA -0.433 57.660 58.200 -0.178 0.000 1.035 147 S CB 0.363 63.519 63.200 -0.072 0.000 0.962 147 S HN 0.469 nan 8.310 nan 0.000 0.512 148 H N 0.255 119.301 119.070 -0.040 0.000 2.985 148 H HA 0.506 4.997 4.556 -0.108 0.000 0.360 148 H C -0.904 174.327 175.328 -0.161 0.000 1.221 148 H CA -0.963 55.029 56.048 -0.094 0.000 1.121 148 H CB 0.891 30.586 29.762 -0.111 0.000 1.854 148 H HN 0.367 nan 8.280 nan 0.000 0.551 149 N N 0.457 119.097 118.700 -0.099 0.000 2.400 149 N HA 0.329 5.005 4.740 -0.107 0.000 0.288 149 N C -1.095 174.070 175.510 -0.574 0.000 1.024 149 N CA -0.535 52.310 53.050 -0.343 0.000 0.894 149 N CB 2.182 40.292 38.487 -0.628 0.000 1.173 149 N HN 0.217 nan 8.380 nan 0.000 0.487 150 V N 3.754 123.346 119.914 -0.536 0.000 2.311 150 V HA 0.244 4.300 4.120 -0.107 0.000 0.275 150 V C -0.734 175.141 176.094 -0.365 0.000 1.022 150 V CA -0.644 61.349 62.300 -0.512 0.000 0.830 150 V CB -0.465 31.034 31.823 -0.541 0.000 1.012 150 V HN 0.458 nan 8.190 nan 0.000 0.452 151 Y N 5.353 125.700 120.300 0.078 0.000 2.393 151 Y HA 0.502 4.988 4.550 -0.106 0.000 0.338 151 Y C 0.429 176.343 175.900 0.023 0.000 1.029 151 Y CA -0.444 57.687 58.100 0.052 0.000 1.239 151 Y CB 0.518 39.002 38.460 0.041 0.000 1.170 151 Y HN 0.448 nan 8.280 nan 0.000 0.515 152 I N 5.085 125.667 120.570 0.020 0.000 2.412 152 I HA 0.486 4.592 4.170 -0.107 0.000 0.296 152 I C -0.340 175.786 176.117 0.015 0.000 0.987 152 I CA -0.624 60.653 61.300 -0.040 0.000 1.180 152 I CB 1.342 39.208 38.000 -0.224 0.000 1.340 152 I HN 0.460 nan 8.210 nan 0.000 0.455 153 M N 4.370 123.989 119.600 0.030 0.000 2.457 153 M HA 0.568 4.984 4.480 -0.107 0.000 0.300 153 M C -0.460 175.837 176.300 -0.004 0.000 1.141 153 M CA -0.724 54.600 55.300 0.041 0.000 0.901 153 M CB 2.317 34.941 32.600 0.041 0.000 1.687 153 M HN 0.632 nan 8.290 nan 0.000 0.449 154 A N 1.060 123.888 122.820 0.013 0.000 2.462 154 A HA 0.228 4.483 4.320 -0.107 0.000 0.243 154 A C -0.211 177.347 177.584 -0.043 0.000 1.076 154 A CA 0.080 52.101 52.037 -0.027 0.000 0.773 154 A CB 0.035 19.045 19.000 0.017 0.000 1.010 154 A HN 0.809 nan 8.150 nan 0.000 0.493 155 D N 2.046 122.395 120.400 -0.085 0.000 2.683 155 D HA 0.191 4.767 4.640 -0.107 0.000 0.309 155 D C 0.971 177.245 176.300 -0.044 0.000 1.238 155 D CA -0.272 53.691 54.000 -0.062 0.000 0.936 155 D CB -0.050 40.697 40.800 -0.087 0.000 1.001 155 D HN 0.584 nan 8.370 nan 0.000 0.505 156 K N 0.323 120.711 120.400 -0.020 0.000 2.066 156 K HA -0.323 3.933 4.320 -0.107 0.000 0.221 156 K C 1.799 178.399 176.600 -0.001 0.000 1.056 156 K CA 1.651 57.936 56.287 -0.004 0.000 0.950 156 K CB -0.110 32.393 32.500 0.006 0.000 0.726 156 K HN 0.378 nan 8.250 nan 0.000 0.456 157 Q N 1.293 121.092 119.800 -0.001 0.000 1.991 157 Q HA -0.254 4.022 4.340 -0.107 0.000 0.213 157 Q C 1.325 177.329 176.000 0.007 0.000 1.022 157 Q CA 2.214 58.019 55.803 0.004 0.000 0.877 157 Q CB -0.102 28.637 28.738 0.002 0.000 0.970 157 Q HN 0.344 nan 8.270 nan 0.000 0.414 158 K N 0.584 120.985 120.400 0.000 0.000 2.522 158 K HA -0.012 4.244 4.320 -0.107 0.000 0.194 158 K C 0.360 176.970 176.600 0.017 0.000 1.026 158 K CA 0.413 56.706 56.287 0.009 0.000 1.119 158 K CB -0.139 32.363 32.500 0.003 0.000 0.856 158 K HN 0.350 nan 8.250 nan 0.000 0.513 159 N N 0.380 119.088 118.700 0.013 0.000 2.721 159 N HA -0.181 4.495 4.740 -0.107 0.000 0.249 159 N C -0.387 175.147 175.510 0.040 0.000 1.072 159 N CA 1.015 54.088 53.050 0.038 0.000 0.710 159 N CB -0.934 37.593 38.487 0.067 0.000 0.993 159 N HN 0.470 nan 8.380 nan 0.000 0.547 160 G N -0.961 107.780 108.800 -0.098 0.000 3.195 160 G HA2 0.748 4.644 3.960 -0.107 0.000 0.217 160 G HA3 0.748 4.644 3.960 -0.107 0.000 0.217 160 G C -0.516 174.051 174.900 -0.555 0.000 1.166 160 G CA -0.292 44.575 45.100 -0.388 0.000 0.812 160 G HN 0.623 nan 8.290 nan 0.000 0.617 161 I N -2.890 117.259 120.570 -0.702 0.000 2.828 161 I HA 0.751 4.857 4.170 -0.107 0.000 0.302 161 I C -1.324 174.651 176.117 -0.238 0.000 1.101 161 I CA -1.246 59.770 61.300 -0.474 0.000 1.031 161 I CB 2.687 40.308 38.000 -0.631 0.000 1.231 161 I HN 0.005 nan 8.210 nan 0.000 0.427 162 K N 3.637 123.970 120.400 -0.111 0.000 2.244 162 K HA 0.718 4.974 4.320 -0.107 0.000 0.260 162 K C -1.236 175.387 176.600 0.038 0.000 0.951 162 K CA -0.683 55.596 56.287 -0.013 0.000 0.826 162 K CB 2.555 35.063 32.500 0.013 0.000 1.108 162 K HN 0.578 nan 8.250 nan 0.000 0.433 163 V N 2.967 122.941 119.914 0.101 0.000 2.735 163 V HA 0.503 4.559 4.120 -0.107 0.000 0.310 163 V C -0.450 175.764 176.094 0.201 0.000 1.061 163 V CA -0.993 61.415 62.300 0.180 0.000 0.913 163 V CB 2.263 34.235 31.823 0.248 0.000 1.005 163 V HN 0.697 nan 8.190 nan 0.000 0.428 164 N N 2.712 121.570 118.700 0.262 0.000 2.396 164 N HA 0.811 5.487 4.740 -0.107 0.000 0.275 164 N C -1.325 174.399 175.510 0.358 0.000 1.218 164 N CA -0.234 52.892 53.050 0.127 0.000 0.812 164 N CB 3.072 41.585 38.487 0.044 0.000 1.592 164 N HN 0.701 nan 8.380 nan 0.000 0.480 165 F N -1.633 118.294 119.950 -0.039 0.000 2.890 165 F HA 0.451 4.914 4.527 -0.106 0.000 0.326 165 F C -1.693 174.043 175.800 -0.107 0.000 1.143 165 F CA -1.093 56.890 58.000 -0.029 0.000 0.906 165 F CB 0.972 39.916 39.000 -0.093 0.000 1.303 165 F HN 0.056 nan 8.300 nan 0.000 0.447 166 K N 2.765 123.220 120.400 0.092 0.000 2.394 166 K HA 0.589 4.844 4.320 -0.107 0.000 0.260 166 K C -1.197 175.397 176.600 -0.009 0.000 0.967 166 K CA -0.804 55.471 56.287 -0.019 0.000 0.855 166 K CB 2.074 34.573 32.500 -0.002 0.000 1.101 166 K HN 0.451 nan 8.250 nan 0.000 0.433 167 I N 3.316 123.789 120.570 -0.162 0.000 2.428 167 I HA 0.197 4.303 4.170 -0.107 0.000 0.289 167 I C 0.352 176.318 176.117 -0.251 0.000 1.019 167 I CA -0.460 60.585 61.300 -0.425 0.000 1.351 167 I CB 0.991 38.649 38.000 -0.570 0.000 1.412 167 I HN 0.455 nan 8.210 nan 0.000 0.513 168 R N 5.716 126.190 120.500 -0.042 0.000 2.215 168 R HA 0.337 4.613 4.340 -0.107 0.000 0.337 168 R C -0.690 175.510 176.300 -0.166 0.000 1.010 168 R CA -0.611 55.459 56.100 -0.050 0.000 0.871 168 R CB 0.690 31.001 30.300 0.018 0.000 1.134 168 R HN 0.447 nan 8.270 nan 0.000 0.477 169 H N 2.481 121.561 119.070 0.016 0.000 2.640 169 H HA 0.175 4.666 4.556 -0.108 0.000 0.297 169 H C -0.142 175.198 175.328 0.020 0.000 1.073 169 H CA -0.688 55.358 56.048 -0.003 0.000 1.305 169 H CB 0.790 30.596 29.762 0.073 0.000 1.404 169 H HN 0.363 nan 8.280 nan 0.000 0.459 170 N N 3.691 122.462 118.700 0.117 0.000 2.483 170 N HA 0.080 4.756 4.740 -0.107 0.000 0.264 170 N C 0.509 176.074 175.510 0.092 0.000 1.197 170 N CA 0.042 53.141 53.050 0.081 0.000 0.927 170 N CB 1.191 39.710 38.487 0.052 0.000 1.065 170 N HN 0.484 nan 8.380 nan 0.000 0.461 171 I N 1.220 121.835 120.570 0.075 0.000 2.499 171 I HA 0.068 4.173 4.170 -0.107 0.000 0.296 171 I C 1.569 177.719 176.117 0.055 0.000 0.992 171 I CA -0.436 60.903 61.300 0.065 0.000 1.297 171 I CB 0.980 39.013 38.000 0.056 0.000 1.410 171 I HN 0.443 nan 8.210 nan 0.000 0.507 172 E N 2.243 122.474 120.200 0.053 0.000 2.333 172 E HA -0.247 4.039 4.350 -0.107 0.000 0.198 172 E C 0.979 177.601 176.600 0.038 0.000 1.007 172 E CA 1.388 57.817 56.400 0.048 0.000 0.845 172 E CB -0.081 29.648 29.700 0.048 0.000 0.766 172 E HN 0.756 nan 8.360 nan 0.000 0.507 173 D N -1.222 119.199 120.400 0.034 0.000 2.323 173 D HA -0.005 4.570 4.640 -0.107 0.000 0.209 173 D C 1.351 177.668 176.300 0.027 0.000 0.973 173 D CA 0.919 54.936 54.000 0.028 0.000 0.874 173 D CB 0.365 41.181 40.800 0.025 0.000 0.930 173 D HN 0.159 nan 8.370 nan 0.000 0.521 174 G N -0.953 107.865 108.800 0.031 0.000 2.255 174 G HA2 -0.230 3.666 3.960 -0.107 0.000 0.196 174 G HA3 -0.230 3.666 3.960 -0.107 0.000 0.196 174 G C 0.459 175.376 174.900 0.029 0.000 0.998 174 G CA 0.199 45.316 45.100 0.028 0.000 0.656 174 G HN 0.551 nan 8.290 nan 0.000 0.490 175 S N -1.139 114.580 115.700 0.032 0.000 2.598 175 S HA 0.743 5.148 4.470 -0.107 0.000 0.267 175 S C 0.178 174.804 174.600 0.043 0.000 1.189 175 S CA 0.375 58.595 58.200 0.033 0.000 1.010 175 S CB 1.344 64.564 63.200 0.033 0.000 1.084 175 S HN 0.939 nan 8.310 nan 0.000 0.541 176 V N 2.204 122.147 119.914 0.047 0.000 2.638 176 V HA 0.435 4.491 4.120 -0.107 0.000 0.306 176 V C -0.918 175.227 176.094 0.084 0.000 1.052 176 V CA -0.690 61.647 62.300 0.062 0.000 0.885 176 V CB 1.587 33.435 31.823 0.041 0.000 0.999 176 V HN 0.831 nan 8.190 nan 0.000 0.424 177 Q N 4.182 124.060 119.800 0.131 0.000 2.368 177 Q HA 0.560 4.835 4.340 -0.107 0.000 0.256 177 Q C -1.283 174.839 176.000 0.203 0.000 0.980 177 Q CA -0.246 55.665 55.803 0.179 0.000 0.887 177 Q CB 1.143 30.017 28.738 0.226 0.000 1.221 177 Q HN 0.567 nan 8.270 nan 0.000 0.458 178 L N 2.816 124.120 121.223 0.134 0.000 2.395 178 L HA 0.697 4.973 4.340 -0.107 0.000 0.269 178 L C -0.158 176.741 176.870 0.048 0.000 1.133 178 L CA -0.044 54.837 54.840 0.069 0.000 0.812 178 L CB 1.382 43.460 42.059 0.032 0.000 1.125 178 L HN 0.769 nan 8.230 nan 0.000 0.452 179 A N 1.990 124.773 122.820 -0.063 0.000 2.605 179 A HA 0.527 4.783 4.320 -0.107 0.000 0.293 179 A C -0.958 176.537 177.584 -0.148 0.000 1.216 179 A CA -0.712 51.156 52.037 -0.282 0.000 0.742 179 A CB -0.024 18.744 19.000 -0.386 0.000 1.170 179 A HN 0.685 nan 8.150 nan 0.000 0.443 180 D N 1.989 122.294 120.400 -0.159 0.000 2.343 180 D HA 0.420 4.995 4.640 -0.107 0.000 0.255 180 D C -0.340 175.773 176.300 -0.312 0.000 1.187 180 D CA 0.993 54.880 54.000 -0.188 0.000 0.875 180 D CB 0.346 41.077 40.800 -0.114 0.000 1.136 180 D HN 0.567 nan 8.370 nan 0.000 0.469 181 H N 1.547 120.185 119.070 -0.720 0.000 2.459 181 H HA 0.381 4.873 4.556 -0.107 0.000 0.332 181 H C -0.846 173.993 175.328 -0.815 0.000 1.094 181 H CA -0.344 55.238 56.048 -0.778 0.000 1.224 181 H CB 0.500 29.418 29.762 -1.408 0.000 1.449 181 H HN 0.391 nan 8.280 nan 0.000 0.484 182 Y N 1.622 121.864 120.300 -0.097 0.000 2.338 182 Y HA 0.275 4.760 4.550 -0.107 0.000 0.333 182 Y C -0.089 175.822 175.900 0.018 0.000 0.968 182 Y CA -0.768 57.324 58.100 -0.013 0.000 1.123 182 Y CB 1.610 40.103 38.460 0.055 0.000 1.165 182 Y HN 0.581 nan 8.280 nan 0.000 0.452 183 Q N 2.899 122.799 119.800 0.166 0.000 2.397 183 Q HA 0.626 4.902 4.340 -0.107 0.000 0.275 183 Q C -1.848 174.233 176.000 0.136 0.000 1.090 183 Q CA -1.021 54.883 55.803 0.168 0.000 0.809 183 Q CB 2.833 31.704 28.738 0.222 0.000 1.362 183 Q HN 0.738 nan 8.270 nan 0.000 0.431 184 Q N 1.854 121.722 119.800 0.114 0.000 2.323 184 Q HA 0.460 4.735 4.340 -0.107 0.000 0.271 184 Q C -1.683 174.350 176.000 0.055 0.000 1.048 184 Q CA -0.761 55.076 55.803 0.056 0.000 0.792 184 Q CB 2.129 30.898 28.738 0.052 0.000 1.280 184 Q HN 0.708 nan 8.270 nan 0.000 0.441 185 N N 0.848 119.518 118.700 -0.050 0.000 2.314 185 N HA 0.519 5.195 4.740 -0.107 0.000 0.294 185 N C -1.624 173.844 175.510 -0.070 0.000 1.029 185 N CA -0.373 52.657 53.050 -0.033 0.000 0.845 185 N CB 2.083 40.455 38.487 -0.192 0.000 1.321 185 N HN 0.473 nan 8.380 nan 0.000 0.481 186 T N -1.187 113.472 114.554 0.174 0.000 2.928 186 T HA 0.531 4.817 4.350 -0.107 0.000 0.296 186 T C -3.051 171.865 174.700 0.359 0.000 1.000 186 T CA -2.026 60.197 62.100 0.206 0.000 0.989 186 T CB 2.109 71.053 68.868 0.126 0.000 1.005 186 T HN 0.156 nan 8.240 nan 0.000 0.442 187 P HA 0.203 nan 4.420 nan 0.000 0.267 187 P C 0.552 177.969 177.300 0.194 0.000 1.200 187 P CA -0.349 62.929 63.100 0.297 0.000 0.772 187 P CB 1.098 32.928 31.700 0.217 0.000 0.855 188 I N 0.757 121.421 120.570 0.156 0.000 2.584 188 I HA 0.016 4.122 4.170 -0.107 0.000 0.255 188 I C 1.693 177.857 176.117 0.079 0.000 1.145 188 I CA 0.667 62.031 61.300 0.106 0.000 1.462 188 I CB -0.525 37.524 38.000 0.082 0.000 1.102 188 I HN 0.421 nan 8.210 nan 0.000 0.433 189 G N 0.211 109.055 108.800 0.073 0.000 2.599 189 G HA2 0.045 3.941 3.960 -0.107 0.000 0.264 189 G HA3 0.045 3.941 3.960 -0.107 0.000 0.264 189 G C 0.055 174.988 174.900 0.055 0.000 1.200 189 G CA -0.240 44.892 45.100 0.053 0.000 0.896 189 G HN 0.116 nan 8.290 nan 0.000 0.536 190 D N -0.090 120.334 120.400 0.041 0.000 2.367 190 D HA 0.083 4.659 4.640 -0.107 0.000 0.207 190 D C 1.648 177.968 176.300 0.034 0.000 1.034 190 D CA 0.265 54.289 54.000 0.039 0.000 0.861 190 D CB 0.433 41.251 40.800 0.031 0.000 0.943 190 D HN 0.422 nan 8.370 nan 0.000 0.515 191 G N 2.317 111.133 108.800 0.028 0.000 2.634 191 G HA2 0.293 4.188 3.960 -0.107 0.000 0.255 191 G HA3 0.293 4.188 3.960 -0.107 0.000 0.255 191 G C -2.065 172.849 174.900 0.023 0.000 1.205 191 G CA -0.664 44.447 45.100 0.020 0.000 0.884 191 G HN -0.048 nan 8.290 nan 0.000 0.549 192 P HA 0.310 nan 4.420 nan 0.000 0.272 192 P C -0.158 177.148 177.300 0.010 0.000 1.230 192 P CA -0.112 62.999 63.100 0.019 0.000 0.788 192 P CB 1.374 33.080 31.700 0.010 0.000 0.949 193 V N -1.036 118.893 119.914 0.026 0.000 3.158 193 V HA 0.513 4.569 4.120 -0.107 0.000 0.311 193 V C -0.380 175.727 176.094 0.021 0.000 1.181 193 V CA -1.360 60.941 62.300 0.001 0.000 1.054 193 V CB 1.444 33.281 31.823 0.024 0.000 1.085 193 V HN 0.281 nan 8.190 nan 0.000 0.446 194 L N 1.995 123.214 121.223 -0.007 0.000 2.315 194 L HA 0.439 4.715 4.340 -0.107 0.000 0.283 194 L C -0.535 176.384 176.870 0.081 0.000 1.089 194 L CA -0.180 54.656 54.840 -0.007 0.000 0.833 194 L CB 0.796 42.802 42.059 -0.089 0.000 1.170 194 L HN 0.484 nan 8.230 nan 0.000 0.442 195 L N 6.803 128.063 121.223 0.061 0.000 2.255 195 L HA 0.408 4.684 4.340 -0.107 0.000 0.289 195 L C -1.817 175.111 176.870 0.097 0.000 1.046 195 L CA -1.743 53.141 54.840 0.072 0.000 0.816 195 L CB 0.910 42.998 42.059 0.048 0.000 1.197 195 L HN 0.411 nan 8.230 nan 0.000 0.427 196 P HA 0.200 nan 4.420 nan 0.000 0.276 196 P C -0.997 176.450 177.300 0.246 0.000 1.244 196 P CA -0.553 62.727 63.100 0.300 0.000 0.801 196 P CB 1.390 33.258 31.700 0.281 0.000 1.006 197 D N 0.598 121.126 120.400 0.213 0.000 2.383 197 D HA 0.150 4.726 4.640 -0.107 0.000 0.248 197 D C 0.304 176.666 176.300 0.103 0.000 1.170 197 D CA -0.068 53.974 54.000 0.069 0.000 0.977 197 D CB 0.235 41.013 40.800 -0.037 0.000 1.120 197 D HN 0.269 nan 8.370 nan 0.000 0.481 198 N N 1.433 120.201 118.700 0.112 0.000 2.353 198 N HA 0.043 4.719 4.740 -0.107 0.000 0.248 198 N C 0.197 175.858 175.510 0.251 0.000 1.240 198 N CA 0.662 53.814 53.050 0.169 0.000 0.862 198 N CB 0.194 38.750 38.487 0.114 0.000 1.086 198 N HN 0.502 nan 8.380 nan 0.000 0.453 199 H N -1.293 117.851 119.070 0.123 0.000 2.849 199 H HA 0.328 4.820 4.556 -0.107 0.000 0.271 199 H C -1.476 174.005 175.328 0.256 0.000 1.461 199 H CA -0.846 55.282 56.048 0.133 0.000 1.146 199 H CB 0.425 30.163 29.762 -0.041 0.000 1.834 199 H HN 0.529 nan 8.280 nan 0.000 0.555 200 Y N -0.393 119.841 120.300 -0.110 0.000 2.644 200 Y HA 0.707 5.194 4.550 -0.105 0.000 0.338 200 Y C -1.780 173.989 175.900 -0.218 0.000 1.119 200 Y CA -1.589 56.340 58.100 -0.285 0.000 1.060 200 Y CB 1.351 39.573 38.460 -0.396 0.000 1.294 200 Y HN 0.542 nan 8.280 nan 0.000 0.472 201 L N 2.471 123.589 121.223 -0.175 0.000 2.298 201 L HA 0.455 4.731 4.340 -0.107 0.000 0.284 201 L C 0.033 176.835 176.870 -0.113 0.000 1.013 201 L CA -0.930 53.785 54.840 -0.209 0.000 0.824 201 L CB 1.917 43.868 42.059 -0.180 0.000 1.221 201 L HN 0.802 nan 8.230 nan 0.000 0.418 202 S N 2.112 117.753 115.700 -0.097 0.000 2.414 202 S HA 0.275 4.680 4.470 -0.107 0.000 0.290 202 S C -0.022 174.563 174.600 -0.025 0.000 1.160 202 S CA -0.328 57.877 58.200 0.008 0.000 1.069 202 S CB -0.079 63.135 63.200 0.023 0.000 1.012 202 S HN 0.572 nan 8.310 nan 0.000 0.510 203 T N 6.167 120.704 114.554 -0.027 0.000 2.797 203 T HA 0.439 4.725 4.350 -0.107 0.000 0.279 203 T C -0.591 174.143 174.700 0.057 0.000 0.991 203 T CA -0.619 61.473 62.100 -0.013 0.000 0.979 203 T CB 1.374 70.187 68.868 -0.091 0.000 0.943 203 T HN 0.637 nan 8.240 nan 0.000 0.444 204 Q N 1.147 120.996 119.800 0.082 0.000 2.365 204 Q HA 0.660 4.936 4.340 -0.107 0.000 0.269 204 Q C -1.298 174.735 176.000 0.055 0.000 1.061 204 Q CA -0.805 55.066 55.803 0.112 0.000 0.816 204 Q CB 2.063 30.902 28.738 0.167 0.000 1.325 204 Q HN 0.674 nan 8.270 nan 0.000 0.446 205 C N 1.476 120.813 119.300 0.061 0.000 2.609 205 C HA 0.884 5.280 4.460 -0.107 0.000 0.313 205 C C -0.562 174.420 174.990 -0.013 0.000 1.175 205 C CA -0.698 58.280 59.018 -0.067 0.000 1.434 205 C CB 1.208 28.772 27.740 -0.294 0.000 2.005 205 C HN 0.855 nan 8.230 nan 0.000 0.471 206 A N 3.722 126.496 122.820 -0.077 0.000 2.319 206 A HA 0.845 5.101 4.320 -0.107 0.000 0.310 206 A C -0.980 176.549 177.584 -0.092 0.000 1.152 206 A CA -0.335 51.674 52.037 -0.046 0.000 0.783 206 A CB 0.528 19.511 19.000 -0.029 0.000 1.184 206 A HN 0.871 nan 8.150 nan 0.000 0.474 207 L N 2.543 123.693 121.223 -0.122 0.000 2.317 207 L HA 0.739 5.015 4.340 -0.107 0.000 0.281 207 L C 0.488 177.342 176.870 -0.026 0.000 1.024 207 L CA -0.407 54.309 54.840 -0.207 0.000 0.810 207 L CB 1.777 43.466 42.059 -0.616 0.000 1.240 207 L HN 0.871 nan 8.230 nan 0.000 0.427 208 S N 1.672 117.443 115.700 0.118 0.000 2.720 208 S HA 0.730 5.135 4.470 -0.107 0.000 0.287 208 S C -1.192 173.488 174.600 0.134 0.000 1.168 208 S CA -1.121 57.199 58.200 0.199 0.000 0.832 208 S CB 2.704 65.949 63.200 0.075 0.000 1.166 208 S HN 0.411 nan 8.310 nan 0.000 0.493 209 K N 0.716 121.141 120.400 0.040 0.000 2.435 209 K HA 0.485 4.741 4.320 -0.107 0.000 0.251 209 K C -1.835 174.847 176.600 0.136 0.000 0.954 209 K CA -0.497 55.775 56.287 -0.025 0.000 0.820 209 K CB 1.932 34.332 32.500 -0.166 0.000 1.292 209 K HN 0.818 nan 8.250 nan 0.000 0.436 210 D N 3.166 123.772 120.400 0.343 0.000 2.396 210 D HA 0.167 4.742 4.640 -0.107 0.000 0.225 210 D C -1.364 174.976 176.300 0.066 0.000 1.121 210 D CA -2.236 51.830 54.000 0.110 0.000 0.853 210 D CB 1.217 42.015 40.800 -0.003 0.000 1.043 210 D HN 0.080 nan 8.370 nan 0.000 0.500 211 P HA -0.169 nan 4.420 nan 0.000 0.220 211 P C 0.450 177.743 177.300 -0.012 0.000 1.144 211 P CA 0.847 63.954 63.100 0.012 0.000 0.800 211 P CB 0.410 32.113 31.700 0.004 0.000 0.772 212 N N -0.133 118.547 118.700 -0.033 0.000 2.446 212 N HA -0.053 4.623 4.740 -0.107 0.000 0.179 212 N C 0.732 176.190 175.510 -0.087 0.000 1.054 212 N CA 0.545 53.565 53.050 -0.051 0.000 0.905 212 N CB -0.172 38.284 38.487 -0.051 0.000 0.973 212 N HN 0.286 nan 8.380 nan 0.000 0.448 213 E N 1.451 121.564 120.200 -0.145 0.000 2.229 213 E HA 0.103 4.389 4.350 -0.107 0.000 0.283 213 E C 0.400 176.899 176.600 -0.170 0.000 1.030 213 E CA -0.109 56.131 56.400 -0.268 0.000 0.836 213 E CB 0.696 29.987 29.700 -0.680 0.000 1.068 213 E HN -0.222 nan 8.360 nan 0.000 0.401 214 K N 3.378 123.712 120.400 -0.110 0.000 2.354 214 K HA 0.187 4.442 4.320 -0.107 0.000 0.194 214 K C 0.161 176.764 176.600 0.005 0.000 1.038 214 K CA 0.132 56.399 56.287 -0.032 0.000 1.052 214 K CB 0.234 32.719 32.500 -0.025 0.000 0.861 214 K HN 0.432 nan 8.250 nan 0.000 0.535 215 R N 1.566 122.054 120.500 -0.021 0.000 2.679 215 R HA 0.056 4.331 4.340 -0.107 0.000 0.269 215 R C 0.012 176.425 176.300 0.188 0.000 1.076 215 R CA -0.381 55.752 56.100 0.054 0.000 1.160 215 R CB 0.292 30.608 30.300 0.027 0.000 1.054 215 R HN -0.067 nan 8.270 nan 0.000 0.507 216 D N 2.167 122.706 120.400 0.231 0.000 2.358 216 D HA 0.010 4.585 4.640 -0.107 0.000 0.258 216 D C -0.432 176.157 176.300 0.482 0.000 1.223 216 D CA 0.529 54.739 54.000 0.351 0.000 0.886 216 D CB 0.280 41.268 40.800 0.314 0.000 1.120 216 D HN 0.526 nan 8.370 nan 0.000 0.482 217 H N 1.497 120.596 119.070 0.047 0.000 2.942 217 H HA 0.577 5.068 4.556 -0.108 0.000 0.316 217 H C -1.498 173.276 175.328 -0.923 0.000 1.323 217 H CA -1.201 54.641 56.048 -0.343 0.000 1.144 217 H CB 1.138 30.790 29.762 -0.184 0.000 1.866 217 H HN 0.389 nan 8.280 nan 0.000 0.545 218 M N 2.048 121.063 119.600 -0.975 0.000 2.255 218 M HA 0.392 4.808 4.480 -0.107 0.000 0.275 218 M C -2.122 174.062 176.300 -0.194 0.000 1.050 218 M CA -0.680 54.192 55.300 -0.714 0.000 0.978 218 M CB 1.777 33.826 32.600 -0.918 0.000 1.761 218 M HN 0.355 nan 8.290 nan 0.000 0.479 219 V N 5.361 125.224 119.914 -0.084 0.000 2.407 219 V HA 0.533 4.589 4.120 -0.107 0.000 0.278 219 V C -0.715 175.367 176.094 -0.021 0.000 1.037 219 V CA -0.628 61.658 62.300 -0.024 0.000 0.900 219 V CB 1.368 33.191 31.823 0.001 0.000 0.983 219 V HN 0.750 nan 8.190 nan 0.000 0.459 220 L N 6.534 127.749 121.223 -0.013 0.000 2.386 220 L HA 0.769 5.045 4.340 -0.107 0.000 0.271 220 L C -1.014 175.793 176.870 -0.104 0.000 0.993 220 L CA -0.396 54.426 54.840 -0.029 0.000 0.819 220 L CB 1.755 43.873 42.059 0.099 0.000 1.294 220 L HN 0.648 nan 8.230 nan 0.000 0.414 221 L N 3.952 125.075 121.223 -0.167 0.000 2.362 221 L HA 0.730 5.005 4.340 -0.107 0.000 0.275 221 L C -1.177 175.482 176.870 -0.351 0.000 0.998 221 L CA -0.063 54.604 54.840 -0.288 0.000 0.820 221 L CB 1.689 43.557 42.059 -0.317 0.000 1.270 221 L HN 0.847 nan 8.230 nan 0.000 0.415 222 E N 3.641 123.583 120.200 -0.431 0.000 2.292 222 E HA 0.495 4.780 4.350 -0.107 0.000 0.272 222 E C -1.999 174.377 176.600 -0.375 0.000 0.881 222 E CA -0.625 55.578 56.400 -0.328 0.000 0.754 222 E CB 1.480 31.077 29.700 -0.171 0.000 1.201 222 E HN 0.518 nan 8.360 nan 0.000 0.425 223 F N 2.988 122.932 119.950 -0.010 0.000 2.493 223 F HA 0.507 4.968 4.527 -0.110 0.000 0.329 223 F C -0.692 175.102 175.800 -0.011 0.000 1.126 223 F CA -0.791 57.211 58.000 0.005 0.000 0.937 223 F CB 2.000 41.007 39.000 0.012 0.000 1.146 223 F HN 0.173 nan 8.300 nan 0.000 0.442 224 V N 2.286 122.315 119.914 0.191 0.000 2.686 224 V HA 0.654 4.710 4.120 -0.107 0.000 0.306 224 V C -0.599 175.502 176.094 0.011 0.000 1.065 224 V CA -0.637 61.697 62.300 0.057 0.000 0.894 224 V CB 2.215 34.039 31.823 0.001 0.000 1.004 224 V HN 0.760 nan 8.190 nan 0.000 0.424 225 T N 3.345 117.860 114.554 -0.065 0.000 2.881 225 T HA 0.709 4.995 4.350 -0.107 0.000 0.290 225 T C -0.003 174.535 174.700 -0.270 0.000 1.000 225 T CA -0.261 61.758 62.100 -0.135 0.000 0.978 225 T CB 1.820 70.630 68.868 -0.097 0.000 0.997 225 T HN 1.015 nan 8.240 nan 0.000 0.443 226 A N 2.252 124.811 122.820 -0.436 0.000 2.371 226 A HA 0.877 5.133 4.320 -0.107 0.000 0.257 226 A C 0.332 177.636 177.584 -0.466 0.000 1.089 226 A CA -0.153 51.529 52.037 -0.593 0.000 0.794 226 A CB 0.101 18.363 19.000 -1.229 0.000 1.029 226 A HN 1.223 nan 8.150 nan 0.000 0.488 227 A N -0.055 122.418 122.820 -0.577 0.000 2.515 227 A HA 0.823 5.079 4.320 -0.107 0.000 0.299 227 A C 0.636 177.869 177.584 -0.585 0.000 1.179 227 A CA -0.030 51.670 52.037 -0.563 0.000 0.656 227 A CB 0.113 18.726 19.000 -0.646 0.000 1.306 227 A HN 2.602 nan 8.150 nan 0.000 0.459 228 G N -1.531 107.127 108.800 -0.237 0.000 2.218 228 G HA2 -0.090 3.806 3.960 -0.107 0.000 0.216 228 G HA3 -0.090 3.806 3.960 -0.107 0.000 0.216 228 G C 0.102 175.067 174.900 0.108 0.000 0.994 228 G CA 0.323 45.503 45.100 0.133 0.000 0.637 228 G HN 1.009 nan 8.290 nan 0.000 0.505 229 I N 0.000 120.600 120.570 0.050 0.000 2.984 229 I HA 0.000 4.106 4.170 -0.107 0.000 0.288 229 I CA 0.000 61.345 61.300 0.074 0.000 1.566 229 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494