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 1jb7_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.976 176.000 -0.039 0.000 1.003 9 Q CA 0.000 55.792 55.803 -0.017 0.000 1.022 9 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 10 Q N 2.593 122.369 119.800 -0.039 0.000 2.286 10 Q HA 0.125 4.465 4.340 -0.001 0.000 0.265 10 Q C 0.045 175.977 176.000 -0.114 0.000 1.080 10 Q CA 0.904 56.663 55.803 -0.072 0.000 0.906 10 Q CB 0.925 29.637 28.738 -0.043 0.000 1.227 10 Q HN 0.769 nan 8.270 nan 0.000 0.409 11 Q N 1.726 121.396 119.800 -0.217 0.000 2.230 11 Q HA 0.009 4.349 4.340 -0.001 0.000 0.202 11 Q C 0.010 175.773 176.000 -0.395 0.000 0.963 11 Q CA 0.751 56.374 55.803 -0.300 0.000 0.866 11 Q CB 0.340 28.823 28.738 -0.424 0.000 0.931 11 Q HN 0.579 nan 8.270 nan 0.000 0.452 12 S N -0.304 115.137 115.700 -0.431 0.000 2.439 12 S HA 0.386 4.855 4.470 -0.001 0.000 0.282 12 S C 0.821 175.367 174.600 -0.090 0.000 1.170 12 S CA -0.182 57.880 58.200 -0.230 0.000 1.054 12 S CB 1.247 64.430 63.200 -0.028 0.000 0.956 12 S HN 0.313 nan 8.310 nan 0.000 0.490 13 A N 5.876 128.637 122.820 -0.098 0.000 1.877 13 A HA 0.043 4.362 4.320 -0.001 0.000 0.216 13 A C 1.715 179.343 177.584 0.073 0.000 1.186 13 A CA 1.272 53.284 52.037 -0.042 0.000 0.620 13 A CB -0.933 18.006 19.000 -0.101 0.000 0.822 13 A HN 0.918 nan 8.150 nan 0.000 0.443 14 F N -0.231 119.660 119.950 -0.099 0.000 2.134 14 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 14 F C 2.482 178.033 175.800 -0.416 0.000 1.097 14 F CA 1.437 59.263 58.000 -0.291 0.000 1.264 14 F CB -0.099 38.633 39.000 -0.446 0.000 1.001 14 F HN 0.206 nan 8.300 nan 0.000 0.479 15 K N 0.768 121.039 120.400 -0.215 0.000 2.057 15 K HA -0.254 4.066 4.320 -0.001 0.000 0.207 15 K C 2.139 178.656 176.600 -0.138 0.000 1.049 15 K CA 1.474 57.514 56.287 -0.411 0.000 0.931 15 K CB -0.212 32.055 32.500 -0.388 0.000 0.714 15 K HN 0.253 nan 8.250 nan 0.000 0.440 16 Q N 0.326 120.113 119.800 -0.020 0.000 2.046 16 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 16 Q C 2.147 178.229 176.000 0.136 0.000 0.975 16 Q CA 1.269 57.105 55.803 0.055 0.000 0.836 16 Q CB -0.058 28.712 28.738 0.053 0.000 0.896 16 Q HN 0.288 nan 8.270 nan 0.000 0.428 17 L N -0.181 121.161 121.223 0.197 0.000 1.994 17 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 17 L C 1.931 178.987 176.870 0.310 0.000 1.071 17 L CA 1.805 56.823 54.840 0.297 0.000 0.745 17 L CB -0.701 41.586 42.059 0.378 0.000 0.892 17 L HN 0.295 nan 8.230 nan 0.000 0.431 18 Y N -0.585 119.715 120.300 0.001 0.000 2.293 18 Y HA -0.145 4.404 4.550 -0.001 0.000 0.291 18 Y C 2.633 178.719 175.900 0.311 0.000 1.137 18 Y CA 1.469 59.595 58.100 0.042 0.000 1.202 18 Y CB -1.353 36.946 38.460 -0.267 0.000 0.990 18 Y HN 0.181 nan 8.280 nan 0.000 0.537 19 T N -0.420 114.376 114.554 0.404 0.000 2.777 19 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 19 T C 1.707 176.581 174.700 0.290 0.000 1.040 19 T CA 1.486 63.827 62.100 0.401 0.000 1.141 19 T CB -0.133 68.880 68.868 0.241 0.000 0.868 19 T HN 0.402 nan 8.240 nan 0.000 0.444 20 E N 0.421 120.752 120.200 0.217 0.000 2.150 20 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 20 E C 2.131 178.821 176.600 0.149 0.000 0.985 20 E CA 0.579 57.081 56.400 0.170 0.000 0.814 20 E CB -0.185 29.602 29.700 0.145 0.000 0.752 20 E HN 0.239 nan 8.360 nan 0.000 0.466 21 L N 0.068 121.364 121.223 0.121 0.000 2.046 21 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 21 L C 1.942 178.746 176.870 -0.111 0.000 1.077 21 L CA 1.628 56.460 54.840 -0.013 0.000 0.747 21 L CB -0.358 41.603 42.059 -0.163 0.000 0.896 21 L HN 0.029 nan 8.230 nan 0.000 0.432 22 F N -0.335 119.578 119.950 -0.063 0.000 2.206 22 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 22 F C 2.078 177.917 175.800 0.065 0.000 1.090 22 F CA 1.013 58.896 58.000 -0.196 0.000 1.323 22 F CB -0.278 38.568 39.000 -0.257 0.000 1.028 22 F HN 0.203 nan 8.300 nan 0.000 0.492 23 N N -0.247 118.633 118.700 0.301 0.000 2.515 23 N HA -0.074 4.666 4.740 -0.001 0.000 0.185 23 N C 0.056 175.703 175.510 0.229 0.000 1.109 23 N CA 0.643 53.862 53.050 0.282 0.000 0.903 23 N CB -0.284 38.339 38.487 0.228 0.000 0.969 23 N HN 0.251 nan 8.380 nan 0.000 0.450 24 N N 1.233 120.047 118.700 0.190 0.000 2.598 24 N HA -0.007 4.732 4.740 -0.001 0.000 0.309 24 N C -0.664 174.947 175.510 0.168 0.000 1.645 24 N CA 0.053 53.194 53.050 0.152 0.000 0.936 24 N CB 0.384 38.934 38.487 0.106 0.000 1.323 24 N HN 0.317 nan 8.380 nan 0.000 0.497 25 E N -0.665 119.700 120.200 0.275 0.000 2.294 25 E HA -0.288 4.061 4.350 -0.001 0.000 0.228 25 E C 0.614 177.364 176.600 0.251 0.000 1.253 25 E CA 0.781 57.410 56.400 0.382 0.000 0.716 25 E CB -2.211 27.662 29.700 0.289 0.000 1.184 25 E HN 0.416 nan 8.360 nan 0.000 0.374 26 G N 0.343 109.143 108.800 -0.000 0.000 2.187 26 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.261 26 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.261 26 G C -0.113 174.786 174.900 -0.002 0.000 1.000 26 G CA 0.406 45.396 45.100 -0.182 0.000 0.718 26 G HN 0.618 nan 8.290 nan 0.000 0.519 27 D N -0.571 119.872 120.400 0.072 0.000 2.380 27 D HA 0.382 5.022 4.640 -0.001 0.000 0.230 27 D C 1.053 177.430 176.300 0.129 0.000 1.154 27 D CA -0.875 53.187 54.000 0.102 0.000 0.859 27 D CB 0.116 40.971 40.800 0.093 0.000 1.045 27 D HN -0.032 nan 8.370 nan 0.000 0.495 28 F N 3.040 122.972 119.950 -0.030 0.000 2.293 28 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 28 F C 2.333 178.122 175.800 -0.018 0.000 1.086 28 F CA 1.309 59.291 58.000 -0.030 0.000 1.375 28 F CB -0.163 38.815 39.000 -0.036 0.000 1.045 28 F HN 0.383 nan 8.300 nan 0.000 0.516 29 S N -0.809 114.846 115.700 -0.074 0.000 2.453 29 S HA -0.120 4.350 4.470 -0.001 0.000 0.231 29 S C 1.802 176.321 174.600 -0.135 0.000 1.005 29 S CA 0.681 58.784 58.200 -0.161 0.000 0.949 29 S CB -0.526 62.637 63.200 -0.062 0.000 0.774 29 S HN 0.462 nan 8.310 nan 0.000 0.510 30 K N 0.690 121.051 120.400 -0.065 0.000 2.400 30 K HA 0.282 4.601 4.320 -0.001 0.000 0.194 30 K C 0.463 177.042 176.600 -0.035 0.000 1.033 30 K CA 0.032 56.301 56.287 -0.030 0.000 1.021 30 K CB 0.166 32.678 32.500 0.021 0.000 0.808 30 K HN 0.313 nan 8.250 nan 0.000 0.505 31 V N 1.957 121.826 119.914 -0.075 0.000 2.686 31 V HA 0.015 4.134 4.120 -0.001 0.000 0.295 31 V C -0.099 175.949 176.094 -0.077 0.000 1.055 31 V CA -0.176 62.102 62.300 -0.037 0.000 1.050 31 V CB 1.300 33.134 31.823 0.018 0.000 0.984 31 V HN 0.199 nan 8.190 nan 0.000 0.482 32 S N 4.503 120.196 115.700 -0.010 0.000 2.642 32 S HA -0.063 4.407 4.470 -0.001 0.000 0.308 32 S C 1.480 176.056 174.600 -0.040 0.000 1.255 32 S CA 0.478 58.672 58.200 -0.009 0.000 1.057 32 S CB 0.775 63.994 63.200 0.032 0.000 0.785 32 S HN 1.177 nan 8.310 nan 0.000 0.500 33 S N 2.640 118.308 115.700 -0.054 0.000 2.402 33 S HA -0.159 4.310 4.470 -0.001 0.000 0.229 33 S C 1.387 175.975 174.600 -0.020 0.000 1.021 33 S CA 0.836 58.993 58.200 -0.072 0.000 0.974 33 S CB -0.471 62.689 63.200 -0.067 0.000 0.800 33 S HN 0.883 nan 8.310 nan 0.000 0.484 34 N N 1.660 120.367 118.700 0.012 0.000 2.567 34 N HA 0.011 4.750 4.740 -0.001 0.000 0.195 34 N C 1.076 176.637 175.510 0.085 0.000 1.242 34 N CA 0.441 53.516 53.050 0.042 0.000 0.884 34 N CB -0.239 38.272 38.487 0.038 0.000 1.007 34 N HN 0.476 nan 8.380 nan 0.000 0.450 35 L N -0.565 120.723 121.223 0.108 0.000 2.817 35 L HA 0.200 4.539 4.340 -0.001 0.000 0.248 35 L C 0.858 177.931 176.870 0.339 0.000 1.133 35 L CA 0.006 54.972 54.840 0.210 0.000 0.935 35 L CB 0.314 42.503 42.059 0.216 0.000 1.266 35 L HN -0.063 nan 8.230 nan 0.000 0.535 36 K N 2.187 122.681 120.400 0.156 0.000 2.911 36 K HA 0.085 4.404 4.320 -0.001 0.000 0.239 36 K C 0.105 176.740 176.600 0.059 0.000 1.090 36 K CA -0.079 56.203 56.287 -0.009 0.000 1.225 36 K CB -0.036 32.306 32.500 -0.265 0.000 1.087 36 K HN 0.293 nan 8.250 nan 0.000 0.464 37 K N -0.009 120.568 120.400 0.295 0.000 2.090 37 K HA 0.386 4.705 4.320 -0.001 0.000 0.249 37 K C -2.791 174.098 176.600 0.482 0.000 0.995 37 K CA -2.199 54.252 56.287 0.272 0.000 0.914 37 K CB 0.262 32.887 32.500 0.208 0.000 1.057 37 K HN -0.289 nan 8.250 nan 0.000 0.462 38 P HA -0.039 nan 4.420 nan 0.000 0.265 38 P C -1.041 176.483 177.300 0.374 0.000 1.187 38 P CA 0.256 63.615 63.100 0.433 0.000 0.766 38 P CB 0.344 32.208 31.700 0.274 0.000 0.820 39 L N 3.505 124.925 121.223 0.330 0.000 2.280 39 L HA 0.371 4.710 4.340 -0.001 0.000 0.287 39 L C 0.748 177.709 176.870 0.151 0.000 1.023 39 L CA -0.532 54.401 54.840 0.155 0.000 0.819 39 L CB 0.993 43.025 42.059 -0.045 0.000 1.212 39 L HN 0.259 nan 8.230 nan 0.000 0.420 40 K N 4.312 124.784 120.400 0.121 0.000 2.264 40 K HA 0.491 4.811 4.320 -0.001 0.000 0.277 40 K C -1.046 175.610 176.600 0.092 0.000 1.067 40 K CA -0.465 55.891 56.287 0.116 0.000 0.900 40 K CB 0.594 33.151 32.500 0.095 0.000 1.124 40 K HN 0.761 nan 8.250 nan 0.000 0.469 41 C N 2.528 121.911 119.300 0.138 0.000 2.626 41 C HA 0.413 4.873 4.460 -0.001 0.000 0.310 41 C C -0.641 174.456 174.990 0.177 0.000 1.191 41 C CA -1.635 57.471 59.018 0.148 0.000 1.517 41 C CB -0.222 27.661 27.740 0.238 0.000 2.102 41 C HN 0.827 nan 8.230 nan 0.000 0.479 42 Y N 1.872 122.188 120.300 0.028 0.000 2.377 42 Y HA 0.505 5.055 4.550 -0.001 0.000 0.330 42 Y C -0.061 175.835 175.900 -0.007 0.000 1.108 42 Y CA -0.339 57.762 58.100 0.002 0.000 1.308 42 Y CB 0.768 39.202 38.460 -0.043 0.000 1.216 42 Y HN 0.665 nan 8.280 nan 0.000 0.518 43 V N 8.949 128.477 119.914 -0.644 0.000 2.387 43 V HA 0.063 4.182 4.120 -0.001 0.000 0.260 43 V C 1.145 176.624 176.094 -1.025 0.000 1.054 43 V CA -0.181 61.714 62.300 -0.675 0.000 0.967 43 V CB 0.714 32.239 31.823 -0.496 0.000 1.036 43 V HN 0.949 nan 8.190 nan 0.000 0.481 44 K N 3.998 123.976 120.400 -0.705 0.000 2.044 44 K HA 0.054 4.373 4.320 -0.001 0.000 0.204 44 K C 0.424 176.786 176.600 -0.396 0.000 1.049 44 K CA 1.062 57.054 56.287 -0.493 0.000 0.945 44 K CB 0.408 32.733 32.500 -0.291 0.000 0.724 44 K HN 0.803 nan 8.250 nan 0.000 0.440 45 E N -1.370 118.572 120.200 -0.431 0.000 2.408 45 E HA 0.113 4.462 4.350 -0.001 0.000 0.275 45 E C -0.539 175.780 176.600 -0.468 0.000 0.935 45 E CA -0.362 55.840 56.400 -0.330 0.000 0.775 45 E CB 2.104 31.668 29.700 -0.226 0.000 1.277 45 E HN 0.164 nan 8.360 nan 0.000 0.455 46 S N 0.046 115.597 115.700 -0.249 0.000 2.679 46 S HA 0.206 4.675 4.470 -0.001 0.000 0.258 46 S C -0.351 174.400 174.600 0.252 0.000 1.068 46 S CA -0.228 57.901 58.200 -0.118 0.000 1.115 46 S CB 0.462 63.652 63.200 -0.016 0.000 1.078 46 S HN 0.549 nan 8.310 nan 0.000 0.603 47 Y N 1.220 121.518 120.300 -0.003 0.000 2.465 47 Y HA 0.483 5.033 4.550 -0.001 0.000 0.323 47 Y C -2.778 173.072 175.900 -0.084 0.000 1.191 47 Y CA -1.286 56.796 58.100 -0.030 0.000 1.082 47 Y CB 1.101 39.564 38.460 0.005 0.000 1.334 47 Y HN -0.080 nan 8.280 nan 0.000 0.449 48 P HA 0.041 nan 4.420 nan 0.000 0.230 48 P C -0.844 175.952 177.300 -0.840 0.000 1.158 48 P CA 1.255 63.559 63.100 -1.327 0.000 0.769 48 P CB 0.207 31.270 31.700 -1.061 0.000 0.807 49 H N -0.887 118.078 119.070 -0.175 0.000 2.589 49 H HA 0.226 4.781 4.556 -0.001 0.000 0.335 49 H C -1.035 174.296 175.328 0.005 0.000 1.019 49 H CA -1.015 55.014 56.048 -0.032 0.000 1.213 49 H CB 0.917 30.729 29.762 0.083 0.000 1.472 49 H HN -0.036 nan 8.280 nan 0.000 0.508 50 F N 4.849 124.807 119.950 0.014 0.000 2.413 50 F HA 0.292 4.818 4.527 -0.001 0.000 0.359 50 F C -0.733 175.026 175.800 -0.067 0.000 1.122 50 F CA -0.437 57.557 58.000 -0.010 0.000 1.160 50 F CB 0.139 39.158 39.000 0.032 0.000 1.146 50 F HN 0.302 nan 8.300 nan 0.000 0.514 51 L N 7.678 128.770 121.223 -0.219 0.000 2.385 51 L HA 0.655 4.995 4.340 -0.001 0.000 0.273 51 L C -0.738 176.013 176.870 -0.197 0.000 0.990 51 L CA -1.231 53.526 54.840 -0.138 0.000 0.821 51 L CB 1.776 43.675 42.059 -0.266 0.000 1.279 51 L HN 0.386 nan 8.230 nan 0.000 0.412 52 V N -0.661 119.259 119.914 0.011 0.000 2.919 52 V HA 0.929 5.049 4.120 -0.001 0.000 0.316 52 V C -0.031 176.239 176.094 0.292 0.000 1.077 52 V CA -0.372 61.974 62.300 0.077 0.000 0.977 52 V CB 1.837 33.762 31.823 0.170 0.000 1.039 52 V HN 0.859 nan 8.190 nan 0.000 0.441 53 T N -0.784 113.939 114.554 0.282 0.000 2.916 53 T HA 0.618 4.967 4.350 -0.001 0.000 0.292 53 T C -0.326 174.401 174.700 0.045 0.000 1.064 53 T CA 0.139 62.412 62.100 0.287 0.000 1.011 53 T CB 1.965 70.951 68.868 0.196 0.000 1.152 53 T HN 0.986 nan 8.240 nan 0.000 0.510 54 D N -1.353 118.897 120.400 -0.251 0.000 2.535 54 D HA 0.308 4.948 4.640 -0.001 0.000 0.229 54 D C 1.421 177.586 176.300 -0.226 0.000 1.238 54 D CA 0.150 53.855 54.000 -0.492 0.000 0.824 54 D CB -0.294 39.826 40.800 -1.132 0.000 1.045 54 D HN 1.283 nan 8.370 nan 0.000 0.500 55 G N -0.272 108.396 108.800 -0.221 0.000 2.175 55 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.244 55 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.244 55 G C 0.350 174.817 174.900 -0.723 0.000 0.982 55 G CA 0.527 45.360 45.100 -0.444 0.000 0.641 55 G HN 0.417 nan 8.290 nan 0.000 0.527 56 Y N -1.772 118.390 120.300 -0.231 0.000 2.844 56 Y HA 0.570 5.119 4.550 -0.001 0.000 0.256 56 Y C 0.886 176.417 175.900 -0.615 0.000 1.134 56 Y CA -0.424 57.424 58.100 -0.421 0.000 1.209 56 Y CB 0.556 38.745 38.460 -0.451 0.000 1.418 56 Y HN 0.153 nan 8.280 nan 0.000 0.459 57 F N 0.201 120.196 119.950 0.074 0.000 2.593 57 F HA 0.494 5.020 4.527 -0.001 0.000 0.320 57 F C -0.841 175.046 175.800 0.146 0.000 1.060 57 F CA -1.706 56.297 58.000 0.004 0.000 0.940 57 F CB 1.868 40.800 39.000 -0.112 0.000 1.268 57 F HN -0.193 nan 8.300 nan 0.000 0.475 58 F N 1.186 121.304 119.950 0.281 0.000 2.480 58 F HA 0.875 5.401 4.527 -0.001 0.000 0.329 58 F C -1.081 174.779 175.800 0.100 0.000 1.091 58 F CA -1.574 56.540 58.000 0.190 0.000 0.972 58 F CB 0.905 39.963 39.000 0.096 0.000 1.150 58 F HN 0.364 nan 8.300 nan 0.000 0.467 59 V N 0.046 120.115 119.914 0.259 0.000 3.078 59 V HA 0.967 5.086 4.120 -0.001 0.000 0.311 59 V C -0.786 175.324 176.094 0.028 0.000 1.138 59 V CA -1.080 61.223 62.300 0.005 0.000 1.007 59 V CB 1.196 32.739 31.823 -0.465 0.000 1.045 59 V HN 1.421 nan 8.190 nan 0.000 0.432 60 A N 3.667 126.477 122.820 -0.015 0.000 2.253 60 A HA 0.842 5.161 4.320 -0.001 0.000 0.316 60 A C -2.325 175.083 177.584 -0.293 0.000 1.327 60 A CA -1.713 50.237 52.037 -0.145 0.000 0.917 60 A CB 0.240 19.094 19.000 -0.244 0.000 1.162 60 A HN 0.800 nan 8.150 nan 0.000 0.535 61 P HA 0.203 nan 4.420 nan 0.000 0.275 61 P C -1.383 175.347 177.300 -0.950 0.000 1.227 61 P CA 0.135 62.856 63.100 -0.631 0.000 0.781 61 P CB 0.529 31.738 31.700 -0.818 0.000 0.906 62 Y N 1.897 121.783 120.300 -0.690 0.000 2.402 62 Y HA 0.350 4.899 4.550 -0.001 0.000 0.332 62 Y C 0.360 175.921 175.900 -0.564 0.000 0.960 62 Y CA -0.412 57.368 58.100 -0.533 0.000 1.228 62 Y CB 0.394 38.665 38.460 -0.314 0.000 1.120 62 Y HN 0.200 nan 8.280 nan 0.000 0.491 63 F N 1.872 121.684 119.950 -0.230 0.000 2.427 63 F HA 0.278 4.804 4.527 -0.001 0.000 0.352 63 F C 1.089 176.823 175.800 -0.111 0.000 1.100 63 F CA -0.794 57.061 58.000 -0.242 0.000 1.191 63 F CB 0.857 39.650 39.000 -0.345 0.000 1.128 63 F HN 0.353 nan 8.300 nan 0.000 0.533 64 T N -0.720 113.900 114.554 0.110 0.000 2.882 64 T HA 0.175 4.525 4.350 -0.001 0.000 0.287 64 T C 1.084 175.851 174.700 0.113 0.000 1.014 64 T CA -0.938 61.220 62.100 0.096 0.000 1.049 64 T CB 1.443 70.381 68.868 0.117 0.000 1.001 64 T HN 0.745 nan 8.240 nan 0.000 0.525 65 K N 0.362 120.817 120.400 0.092 0.000 2.209 65 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 65 K C 2.048 178.697 176.600 0.082 0.000 1.048 65 K CA 1.323 57.656 56.287 0.077 0.000 0.940 65 K CB 0.012 32.553 32.500 0.069 0.000 0.729 65 K HN 0.697 nan 8.250 nan 0.000 0.451 66 E N 0.367 120.631 120.200 0.106 0.000 2.046 66 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 66 E C 2.056 178.739 176.600 0.137 0.000 0.982 66 E CA 1.158 57.627 56.400 0.115 0.000 0.800 66 E CB -0.531 29.248 29.700 0.131 0.000 0.756 66 E HN 0.358 nan 8.360 nan 0.000 0.449 67 A N 2.356 125.287 122.820 0.185 0.000 1.917 67 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 67 A C 2.641 180.352 177.584 0.211 0.000 1.182 67 A CA 2.660 54.855 52.037 0.264 0.000 0.633 67 A CB -1.015 18.190 19.000 0.342 0.000 0.819 67 A HN 0.239 nan 8.150 nan 0.000 0.448 68 V N -1.955 117.993 119.914 0.058 0.000 2.453 68 V HA -0.155 3.965 4.120 -0.001 0.000 0.247 68 V C 1.867 177.817 176.094 -0.240 0.000 1.048 68 V CA 2.142 64.325 62.300 -0.194 0.000 1.049 68 V CB -1.113 30.536 31.823 -0.290 0.000 0.672 68 V HN 0.421 nan 8.190 nan 0.000 0.457 69 N N 0.879 119.556 118.700 -0.038 0.000 2.120 69 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 69 N C 1.945 177.500 175.510 0.075 0.000 1.024 69 N CA 1.902 54.982 53.050 0.051 0.000 0.852 69 N CB -0.471 38.061 38.487 0.075 0.000 1.003 69 N HN 0.758 nan 8.380 nan 0.000 0.424 70 E N -0.069 120.180 120.200 0.081 0.000 2.106 70 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 70 E C 1.771 178.425 176.600 0.091 0.000 0.984 70 E CA 0.579 57.030 56.400 0.085 0.000 0.806 70 E CB -0.157 29.611 29.700 0.113 0.000 0.750 70 E HN 0.317 nan 8.360 nan 0.000 0.458 71 F N 1.117 121.017 119.950 -0.082 0.000 2.102 71 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 71 F C 2.123 177.957 175.800 0.057 0.000 1.105 71 F CA 2.035 59.973 58.000 -0.105 0.000 1.239 71 F CB -0.304 38.410 39.000 -0.477 0.000 0.991 71 F HN 0.127 nan 8.300 nan 0.000 0.474 72 H N -0.907 118.320 119.070 0.263 0.000 2.518 72 H HA -0.044 4.511 4.556 -0.001 0.000 0.289 72 H C 2.092 177.425 175.328 0.008 0.000 1.051 72 H CA 0.350 56.484 56.048 0.145 0.000 1.280 72 H CB -0.005 29.832 29.762 0.126 0.000 1.380 72 H HN 0.411 nan 8.280 nan 0.000 0.566 73 A N 1.067 123.938 122.820 0.084 0.000 1.871 73 A HA -0.043 4.276 4.320 -0.001 0.000 0.211 73 A C 2.034 179.526 177.584 -0.153 0.000 1.207 73 A CA 0.674 52.699 52.037 -0.020 0.000 0.620 73 A CB 0.066 19.059 19.000 -0.012 0.000 0.860 73 A HN 0.197 nan 8.150 nan 0.000 0.450 74 K N -1.492 118.741 120.400 -0.278 0.000 2.228 74 K HA 0.079 4.398 4.320 -0.001 0.000 0.202 74 K C -0.730 175.274 176.600 -0.994 0.000 1.051 74 K CA 0.639 56.546 56.287 -0.634 0.000 0.960 74 K CB 0.021 32.041 32.500 -0.801 0.000 0.743 74 K HN 0.463 nan 8.250 nan 0.000 0.458 75 F N 1.274 121.007 119.950 -0.361 0.000 2.449 75 F HA 0.297 4.824 4.527 -0.001 0.000 0.329 75 F C -2.555 173.107 175.800 -0.231 0.000 1.245 75 F CA -2.789 54.972 58.000 -0.399 0.000 1.193 75 F CB 0.902 39.416 39.000 -0.810 0.000 1.425 75 F HN -0.284 nan 8.300 nan 0.000 0.544 76 P HA 0.083 nan 4.420 nan 0.000 0.268 76 P C 0.543 177.846 177.300 0.005 0.000 1.204 76 P CA 0.591 63.679 63.100 -0.021 0.000 0.768 76 P CB 0.587 32.256 31.700 -0.053 0.000 0.842 77 N N 0.689 119.392 118.700 0.006 0.000 2.961 77 N HA -0.148 4.592 4.740 -0.001 0.000 0.223 77 N C -0.632 174.907 175.510 0.049 0.000 0.866 77 N CA 0.904 53.957 53.050 0.005 0.000 1.030 77 N CB -1.354 37.129 38.487 -0.007 0.000 1.037 77 N HN 0.159 nan 8.380 nan 0.000 0.608 78 V N 2.475 122.452 119.914 0.105 0.000 2.370 78 V HA 0.162 4.282 4.120 -0.001 0.000 0.257 78 V C 0.695 176.962 176.094 0.287 0.000 1.064 78 V CA -0.419 61.977 62.300 0.161 0.000 0.975 78 V CB 0.400 32.306 31.823 0.138 0.000 1.067 78 V HN 0.135 nan 8.190 nan 0.000 0.485 79 N N 4.485 123.291 118.700 0.177 0.000 2.470 79 N HA 0.271 5.010 4.740 -0.001 0.000 0.268 79 N C 1.100 176.711 175.510 0.167 0.000 1.136 79 N CA -0.384 52.754 53.050 0.147 0.000 0.961 79 N CB 1.843 40.350 38.487 0.033 0.000 1.067 79 N HN 0.531 nan 8.380 nan 0.000 0.468 80 I N 1.900 122.539 120.570 0.116 0.000 2.226 80 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 80 I C 1.763 177.983 176.117 0.173 0.000 1.100 80 I CA 1.048 62.342 61.300 -0.010 0.000 1.374 80 I CB -0.022 37.780 38.000 -0.330 0.000 1.057 80 I HN 0.378 nan 8.210 nan 0.000 0.413 81 V N 0.455 120.464 119.914 0.157 0.000 3.383 81 V HA -0.160 3.959 4.120 -0.001 0.000 0.272 81 V C 0.622 176.823 176.094 0.179 0.000 1.181 81 V CA 1.316 63.756 62.300 0.234 0.000 1.171 81 V CB -0.932 31.027 31.823 0.227 0.000 0.800 81 V HN 0.403 nan 8.190 nan 0.000 0.515 82 D N -0.672 119.809 120.400 0.134 0.000 2.535 82 D HA 0.246 4.886 4.640 -0.001 0.000 0.229 82 D C 1.356 177.705 176.300 0.082 0.000 1.238 82 D CA -0.055 53.998 54.000 0.090 0.000 0.824 82 D CB 0.941 41.776 40.800 0.058 0.000 1.045 82 D HN 0.351 nan 8.370 nan 0.000 0.500 83 L N 0.724 122.013 121.223 0.111 0.000 2.627 83 L HA 0.053 4.392 4.340 -0.001 0.000 0.233 83 L C 0.623 177.461 176.870 -0.053 0.000 1.144 83 L CA 0.472 55.362 54.840 0.083 0.000 0.892 83 L CB -0.304 41.881 42.059 0.210 0.000 1.039 83 L HN -0.189 nan 8.230 nan 0.000 0.442 84 T N 0.197 114.696 114.554 -0.093 0.000 2.933 84 T HA -0.100 4.250 4.350 -0.001 0.000 0.306 84 T C 0.829 175.448 174.700 -0.135 0.000 1.045 84 T CA 0.719 62.712 62.100 -0.178 0.000 1.143 84 T CB 0.504 69.307 68.868 -0.109 0.000 1.003 84 T HN 0.403 nan 8.240 nan 0.000 0.540 85 D N 0.334 120.588 120.400 -0.244 0.000 3.028 85 D HA -0.146 4.493 4.640 -0.001 0.000 0.207 85 D C 0.055 176.395 176.300 0.066 0.000 1.100 85 D CA 1.316 55.291 54.000 -0.041 0.000 0.995 85 D CB -0.179 40.668 40.800 0.079 0.000 1.108 85 D HN 0.368 nan 8.370 nan 0.000 0.421 86 K N -0.242 120.126 120.400 -0.054 0.000 2.258 86 K HA 0.710 5.030 4.320 -0.001 0.000 0.236 86 K C -0.468 176.161 176.600 0.048 0.000 1.008 86 K CA -0.786 55.527 56.287 0.044 0.000 0.869 86 K CB 1.993 34.521 32.500 0.046 0.000 1.171 86 K HN -0.028 nan 8.250 nan 0.000 0.447 87 V N 2.052 122.033 119.914 0.111 0.000 2.732 87 V HA 0.611 4.730 4.120 -0.001 0.000 0.310 87 V C -0.619 175.560 176.094 0.142 0.000 1.053 87 V CA -0.788 61.593 62.300 0.136 0.000 0.957 87 V CB 1.296 33.207 31.823 0.147 0.000 1.018 87 V HN 0.690 nan 8.190 nan 0.000 0.452 88 I N 3.292 123.972 120.570 0.184 0.000 2.828 88 I HA 0.771 4.941 4.170 -0.001 0.000 0.302 88 I C -1.416 174.841 176.117 0.232 0.000 1.101 88 I CA -0.979 60.468 61.300 0.243 0.000 1.031 88 I CB 2.403 40.647 38.000 0.407 0.000 1.231 88 I HN 0.287 nan 8.210 nan 0.000 0.427 89 V N 5.364 125.424 119.914 0.244 0.000 2.349 89 V HA 0.402 4.522 4.120 -0.001 0.000 0.284 89 V C 0.032 176.315 176.094 0.315 0.000 1.014 89 V CA -0.314 62.127 62.300 0.236 0.000 0.826 89 V CB 1.355 33.288 31.823 0.184 0.000 1.009 89 V HN 0.521 nan 8.190 nan 0.000 0.431 90 I N 5.006 125.767 120.570 0.319 0.000 2.294 90 I HA 0.248 4.417 4.170 -0.001 0.000 0.295 90 I C 1.168 177.571 176.117 0.477 0.000 1.098 90 I CA -0.111 61.422 61.300 0.389 0.000 1.277 90 I CB 0.404 38.551 38.000 0.244 0.000 1.434 90 I HN 0.595 nan 8.210 nan 0.000 0.498 91 N N 4.425 123.379 118.700 0.424 0.000 2.207 91 N HA -0.076 4.664 4.740 -0.001 0.000 0.182 91 N C 0.489 176.205 175.510 0.344 0.000 1.020 91 N CA 1.001 54.265 53.050 0.357 0.000 0.858 91 N CB 0.074 38.716 38.487 0.259 0.000 0.991 91 N HN 0.572 nan 8.380 nan 0.000 0.427 92 N N 0.414 119.333 118.700 0.364 0.000 2.443 92 N HA 0.162 4.901 4.740 -0.001 0.000 0.269 92 N C -1.300 174.476 175.510 0.443 0.000 0.985 92 N CA -0.748 52.467 53.050 0.275 0.000 0.921 92 N CB 1.204 39.835 38.487 0.241 0.000 1.195 92 N HN 0.134 nan 8.380 nan 0.000 0.492 93 W N 1.700 123.165 121.300 0.275 0.000 3.137 93 W HA 0.615 5.275 4.660 -0.001 0.000 0.324 93 W C -1.541 175.079 176.519 0.169 0.000 1.253 93 W CA -1.024 56.437 57.345 0.193 0.000 1.183 93 W CB 0.419 29.925 29.460 0.076 0.000 1.424 93 W HN 0.451 nan 8.180 nan 0.000 0.566 94 S N 0.865 116.715 115.700 0.249 0.000 2.618 94 S HA 0.852 5.322 4.470 -0.001 0.000 0.277 94 S C -1.477 172.824 174.600 -0.497 0.000 1.138 94 S CA -0.986 57.047 58.200 -0.277 0.000 0.844 94 S CB 2.446 65.596 63.200 -0.083 0.000 1.127 94 S HN 0.530 nan 8.310 nan 0.000 0.474 95 L N 1.299 121.785 121.223 -1.229 0.000 2.362 95 L HA 0.739 5.079 4.340 -0.001 0.000 0.271 95 L C -0.444 176.071 176.870 -0.590 0.000 1.002 95 L CA -0.550 53.829 54.840 -0.768 0.000 0.818 95 L CB 1.958 43.615 42.059 -0.669 0.000 1.298 95 L HN 1.003 nan 8.230 nan 0.000 0.420 96 E N 2.318 122.257 120.200 -0.435 0.000 2.413 96 E HA 0.546 4.895 4.350 -0.001 0.000 0.277 96 E C -1.779 174.599 176.600 -0.371 0.000 0.958 96 E CA -1.018 55.187 56.400 -0.325 0.000 0.779 96 E CB 2.613 32.182 29.700 -0.218 0.000 1.278 96 E HN 0.175 nan 8.360 nan 0.000 0.456 97 L N 1.604 122.617 121.223 -0.351 0.000 2.307 97 L HA 0.493 4.833 4.340 -0.001 0.000 0.282 97 L C -0.489 176.259 176.870 -0.204 0.000 1.051 97 L CA -0.184 54.378 54.840 -0.464 0.000 0.804 97 L CB 0.906 42.447 42.059 -0.863 0.000 1.197 97 L HN 0.509 nan 8.230 nan 0.000 0.431 98 R N 3.694 124.072 120.500 -0.203 0.000 2.725 98 R HA 0.481 4.821 4.340 -0.001 0.000 0.277 98 R C -0.959 175.312 176.300 -0.048 0.000 0.987 98 R CA -0.896 55.152 56.100 -0.087 0.000 0.901 98 R CB 1.947 32.142 30.300 -0.175 0.000 1.207 98 R HN 0.549 nan 8.270 nan 0.000 0.463 99 R N 1.177 121.687 120.500 0.017 0.000 2.221 99 R HA 0.417 4.756 4.340 -0.001 0.000 0.327 99 R C 0.343 176.632 176.300 -0.018 0.000 1.033 99 R CA -0.496 55.615 56.100 0.020 0.000 0.887 99 R CB 1.047 31.379 30.300 0.053 0.000 1.057 99 R HN 0.465 nan 8.270 nan 0.000 0.455 100 V N -0.616 119.281 119.914 -0.028 0.000 3.156 100 V HA 0.488 4.607 4.120 -0.001 0.000 0.311 100 V C -0.676 175.409 176.094 -0.015 0.000 1.208 100 V CA -1.257 61.022 62.300 -0.035 0.000 1.063 100 V CB 2.242 34.021 31.823 -0.074 0.000 1.098 100 V HN 0.592 nan 8.190 nan 0.000 0.452 101 N N 0.722 119.417 118.700 -0.009 0.000 2.589 101 N HA 0.308 5.048 4.740 -0.001 0.000 0.232 101 N C 0.793 176.306 175.510 0.004 0.000 1.015 101 N CA 0.324 53.377 53.050 0.005 0.000 0.931 101 N CB 0.947 39.443 38.487 0.015 0.000 1.150 101 N HN 0.717 nan 8.380 nan 0.000 0.512 102 S N 1.880 117.580 115.700 0.000 0.000 2.465 102 S HA -0.117 4.352 4.470 -0.001 0.000 0.241 102 S C 1.648 176.276 174.600 0.046 0.000 1.000 102 S CA 1.099 59.306 58.200 0.012 0.000 0.964 102 S CB -0.016 63.187 63.200 0.005 0.000 0.763 102 S HN 0.732 nan 8.310 nan 0.000 0.512 103 A N 0.840 123.685 122.820 0.041 0.000 2.119 103 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 103 A C 1.846 179.468 177.584 0.062 0.000 1.152 103 A CA 0.748 52.816 52.037 0.053 0.000 0.708 103 A CB -0.062 18.962 19.000 0.040 0.000 0.805 103 A HN 0.529 nan 8.150 nan 0.000 0.460 104 E N -1.151 119.084 120.200 0.059 0.000 2.399 104 E HA 0.156 4.505 4.350 -0.001 0.000 0.205 104 E C -0.672 175.986 176.600 0.096 0.000 0.906 104 E CA 0.018 56.461 56.400 0.072 0.000 0.998 104 E CB 0.746 30.478 29.700 0.053 0.000 1.002 104 E HN 0.246 nan 8.360 nan 0.000 0.501 105 V N 3.486 123.433 119.914 0.056 0.000 2.318 105 V HA 0.058 4.177 4.120 -0.001 0.000 0.271 105 V C 0.424 176.521 176.094 0.005 0.000 1.030 105 V CA -0.256 62.045 62.300 0.002 0.000 0.844 105 V CB 0.205 31.982 31.823 -0.076 0.000 1.015 105 V HN 0.272 nan 8.190 nan 0.000 0.460 106 F N 2.501 122.424 119.950 -0.045 0.000 2.502 106 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 106 F C 1.653 177.440 175.800 -0.023 0.000 1.111 106 F CA 0.693 58.684 58.000 -0.016 0.000 1.445 106 F CB -0.566 38.429 39.000 -0.008 0.000 1.081 106 F HN 0.453 nan 8.300 nan 0.000 0.558 107 T N -0.462 113.730 114.554 -0.603 0.000 3.341 107 T HA 0.489 4.838 4.350 -0.001 0.000 0.234 107 T C 0.046 174.096 174.700 -1.083 0.000 0.890 107 T CA 0.123 61.877 62.100 -0.577 0.000 0.952 107 T CB -1.020 67.540 68.868 -0.514 0.000 1.146 107 T HN 0.483 nan 8.240 nan 0.000 0.591 108 S N -0.060 115.166 115.700 -0.790 0.000 2.643 108 S HA 0.712 5.182 4.470 -0.001 0.000 0.270 108 S C -1.947 172.666 174.600 0.022 0.000 1.166 108 S CA -1.031 56.714 58.200 -0.759 0.000 0.815 108 S CB 1.848 64.824 63.200 -0.374 0.000 1.139 108 S HN 0.420 nan 8.310 nan 0.000 0.472 109 Y N 0.347 120.666 120.300 0.033 0.000 2.480 109 Y HA 0.573 5.123 4.550 -0.001 0.000 0.329 109 Y C 0.018 175.945 175.900 0.046 0.000 1.127 109 Y CA 0.206 58.365 58.100 0.099 0.000 1.037 109 Y CB 1.552 40.113 38.460 0.168 0.000 1.320 109 Y HN 2.087 nan 8.280 nan 0.000 0.446 110 A N 4.115 126.572 122.820 -0.605 0.000 2.745 110 A HA -0.297 4.023 4.320 -0.001 0.000 0.296 110 A C 0.656 178.170 177.584 -0.117 0.000 1.500 110 A CA 1.411 53.185 52.037 -0.438 0.000 0.766 110 A CB -2.290 16.383 19.000 -0.545 0.000 1.030 110 A HN 1.380 nan 8.150 nan 0.000 0.489 111 N N -3.063 115.597 118.700 -0.067 0.000 2.741 111 N HA -0.187 4.552 4.740 -0.001 0.000 0.251 111 N C -0.336 175.172 175.510 -0.004 0.000 1.112 111 N CA 1.913 54.957 53.050 -0.009 0.000 0.750 111 N CB -1.430 37.078 38.487 0.035 0.000 1.119 111 N HN 0.906 nan 8.380 nan 0.000 0.561 112 L N -0.136 121.084 121.223 -0.004 0.000 2.381 112 L HA 0.554 4.893 4.340 -0.001 0.000 0.268 112 L C 0.079 176.980 176.870 0.052 0.000 0.997 112 L CA -0.560 54.289 54.840 0.015 0.000 0.818 112 L CB 2.565 44.662 42.059 0.064 0.000 1.310 112 L HN 0.042 nan 8.230 nan 0.000 0.416 113 E N 2.001 122.190 120.200 -0.018 0.000 2.278 113 E HA 0.624 4.974 4.350 -0.001 0.000 0.272 113 E C -1.507 175.059 176.600 -0.058 0.000 0.890 113 E CA -0.730 55.631 56.400 -0.066 0.000 0.770 113 E CB 2.128 31.667 29.700 -0.268 0.000 1.212 113 E HN 0.663 nan 8.360 nan 0.000 0.415 114 A N 5.097 128.046 122.820 0.215 0.000 2.269 114 A HA 0.497 4.817 4.320 -0.001 0.000 0.302 114 A C -0.319 177.175 177.584 -0.150 0.000 1.266 114 A CA -0.474 51.474 52.037 -0.149 0.000 0.894 114 A CB 0.398 19.296 19.000 -0.170 0.000 1.147 114 A HN 0.624 nan 8.150 nan 0.000 0.537 115 R N 1.539 121.835 120.500 -0.339 0.000 2.407 115 R HA 0.406 4.745 4.340 -0.001 0.000 0.303 115 R C -1.062 175.054 176.300 -0.307 0.000 0.981 115 R CA -0.876 55.036 56.100 -0.313 0.000 0.905 115 R CB 1.668 31.624 30.300 -0.573 0.000 1.099 115 R HN 0.595 nan 8.270 nan 0.000 0.459 116 L N 5.181 126.321 121.223 -0.138 0.000 2.282 116 L HA 0.280 4.620 4.340 -0.001 0.000 0.287 116 L C -0.769 175.996 176.870 -0.174 0.000 1.075 116 L CA -0.124 54.605 54.840 -0.184 0.000 0.839 116 L CB 0.464 42.403 42.059 -0.200 0.000 1.219 116 L HN 0.456 nan 8.230 nan 0.000 0.434 117 I N 6.586 127.035 120.570 -0.201 0.000 2.337 117 I HA 0.198 4.367 4.170 -0.001 0.000 0.291 117 I C 0.019 175.945 176.117 -0.319 0.000 1.046 117 I CA -0.295 60.848 61.300 -0.262 0.000 1.324 117 I CB 1.048 38.886 38.000 -0.270 0.000 1.409 117 I HN 0.207 nan 8.210 nan 0.000 0.494 118 V N 7.339 127.035 119.914 -0.363 0.000 2.407 118 V HA 0.257 4.376 4.120 -0.001 0.000 0.278 118 V C 1.032 177.007 176.094 -0.197 0.000 1.037 118 V CA -0.429 61.741 62.300 -0.217 0.000 0.900 118 V CB 1.177 32.835 31.823 -0.275 0.000 0.983 118 V HN 0.655 nan 8.190 nan 0.000 0.459 119 H N 1.880 121.081 119.070 0.220 0.000 2.681 119 H HA 0.295 4.850 4.556 -0.001 0.000 0.268 119 H C 0.654 176.153 175.328 0.284 0.000 0.967 119 H CA 0.503 56.678 56.048 0.212 0.000 1.233 119 H CB 1.417 31.269 29.762 0.151 0.000 1.445 119 H HN 0.573 nan 8.280 nan 0.000 0.494 120 S N 0.385 116.364 115.700 0.465 0.000 2.626 120 S HA 0.430 4.900 4.470 -0.001 0.000 0.275 120 S C -1.611 173.333 174.600 0.572 0.000 1.175 120 S CA -0.802 57.680 58.200 0.469 0.000 0.982 120 S CB 0.089 63.485 63.200 0.327 0.000 1.093 120 S HN 0.267 nan 8.310 nan 0.000 0.472 121 F N 2.695 122.812 119.950 0.278 0.000 2.569 121 F HA 0.705 5.232 4.527 -0.001 0.000 0.312 121 F C -0.838 175.114 175.800 0.254 0.000 1.109 121 F CA -0.956 57.201 58.000 0.261 0.000 0.919 121 F CB 1.414 40.567 39.000 0.254 0.000 1.211 121 F HN 0.461 nan 8.300 nan 0.000 0.446 122 K N 5.151 125.617 120.400 0.110 0.000 2.206 122 K HA 0.482 4.802 4.320 -0.001 0.000 0.264 122 K C -3.010 173.459 176.600 -0.219 0.000 0.967 122 K CA -2.112 54.048 56.287 -0.213 0.000 0.844 122 K CB 2.162 34.677 32.500 0.025 0.000 1.099 122 K HN 0.448 nan 8.250 nan 0.000 0.441 123 P HA 0.181 nan 4.420 nan 0.000 0.291 123 P C -1.257 175.945 177.300 -0.164 0.000 1.340 123 P CA -0.640 62.335 63.100 -0.209 0.000 0.799 123 P CB 0.462 32.053 31.700 -0.182 0.000 0.917 124 N N 3.795 122.484 118.700 -0.019 0.000 3.050 124 N HA 0.124 4.863 4.740 -0.001 0.000 0.289 124 N C 0.239 175.769 175.510 0.033 0.000 1.209 124 N CA -0.012 53.051 53.050 0.021 0.000 1.154 124 N CB -0.654 37.866 38.487 0.055 0.000 1.444 124 N HN 0.398 nan 8.380 nan 0.000 0.529 125 L N 1.132 122.366 121.223 0.018 0.000 2.700 125 L HA -0.108 4.232 4.340 -0.001 0.000 0.276 125 L C 1.233 178.129 176.870 0.044 0.000 1.200 125 L CA 0.482 55.343 54.840 0.036 0.000 0.951 125 L CB -0.052 42.028 42.059 0.036 0.000 1.226 125 L HN 0.615 nan 8.230 nan 0.000 0.489 126 Q N 1.575 121.404 119.800 0.049 0.000 2.493 126 Q HA -0.196 4.143 4.340 -0.001 0.000 0.278 126 Q C -0.097 175.930 176.000 0.045 0.000 1.198 126 Q CA 0.666 56.497 55.803 0.046 0.000 0.880 126 Q CB -0.425 28.336 28.738 0.038 0.000 1.260 126 Q HN 0.772 nan 8.270 nan 0.000 0.470 127 E N 0.930 121.162 120.200 0.054 0.000 2.134 127 E HA 0.369 4.718 4.350 -0.001 0.000 0.278 127 E C -0.675 175.954 176.600 0.048 0.000 0.959 127 E CA -0.762 55.667 56.400 0.048 0.000 0.783 127 E CB 0.797 30.530 29.700 0.054 0.000 1.095 127 E HN 0.109 nan 8.360 nan 0.000 0.399 128 R N 3.637 124.153 120.500 0.027 0.000 2.267 128 R HA 0.240 4.579 4.340 -0.001 0.000 0.319 128 R C -0.798 175.494 176.300 -0.013 0.000 1.067 128 R CA -0.397 55.708 56.100 0.009 0.000 0.936 128 R CB 0.224 30.523 30.300 -0.002 0.000 1.006 128 R HN 0.461 nan 8.270 nan 0.000 0.452 129 L N 3.498 124.696 121.223 -0.042 0.000 2.399 129 L HA 0.386 4.726 4.340 -0.001 0.000 0.265 129 L C -0.324 176.472 176.870 -0.125 0.000 1.089 129 L CA -0.279 54.513 54.840 -0.081 0.000 0.802 129 L CB 0.976 42.970 42.059 -0.109 0.000 1.180 129 L HN 0.664 nan 8.230 nan 0.000 0.454 130 N N 2.091 120.720 118.700 -0.118 0.000 2.416 130 N HA 0.209 4.948 4.740 -0.001 0.000 0.246 130 N C -2.417 172.990 175.510 -0.172 0.000 1.260 130 N CA -0.587 52.390 53.050 -0.122 0.000 0.897 130 N CB -0.259 38.166 38.487 -0.103 0.000 1.110 130 N HN 0.424 nan 8.380 nan 0.000 0.439 131 P HA 0.131 nan 4.420 nan 0.000 0.271 131 P C -0.548 176.641 177.300 -0.186 0.000 1.220 131 P CA -0.121 62.884 63.100 -0.159 0.000 0.768 131 P CB 0.609 32.243 31.700 -0.109 0.000 0.848 132 T N -0.230 114.190 114.554 -0.223 0.000 2.864 132 T HA 0.618 4.968 4.350 -0.001 0.000 0.289 132 T C -0.002 174.573 174.700 -0.209 0.000 1.082 132 T CA -1.292 60.646 62.100 -0.270 0.000 1.009 132 T CB 1.272 69.917 68.868 -0.373 0.000 1.234 132 T HN 0.444 nan 8.240 nan 0.000 0.526 133 R N -0.287 120.076 120.500 -0.229 0.000 2.801 133 R HA 0.290 4.630 4.340 -0.001 0.000 0.273 133 R C -0.683 175.571 176.300 -0.076 0.000 1.080 133 R CA -0.804 55.225 56.100 -0.118 0.000 1.197 133 R CB -0.026 30.206 30.300 -0.113 0.000 1.109 133 R HN 0.690 nan 8.270 nan 0.000 0.535 134 Y N 2.852 123.099 120.300 -0.089 0.000 2.569 134 Y HA 0.126 4.676 4.550 -0.001 0.000 0.332 134 Y C -1.797 174.087 175.900 -0.027 0.000 1.120 134 Y CA -1.804 56.271 58.100 -0.041 0.000 1.416 134 Y CB 0.558 39.010 38.460 -0.015 0.000 1.210 134 Y HN 0.544 nan 8.280 nan 0.000 0.528 135 P HA 0.060 nan 4.420 nan 0.000 0.267 135 P C -1.079 176.296 177.300 0.125 0.000 1.205 135 P CA 0.169 63.211 63.100 -0.097 0.000 0.765 135 P CB 1.099 32.789 31.700 -0.017 0.000 0.828 136 V N 0.085 120.043 119.914 0.074 0.000 2.919 136 V HA 0.491 4.610 4.120 -0.001 0.000 0.316 136 V C 0.323 176.259 176.094 -0.264 0.000 1.077 136 V CA -1.369 60.987 62.300 0.095 0.000 0.977 136 V CB 1.523 33.400 31.823 0.090 0.000 1.039 136 V HN 0.432 nan 8.190 nan 0.000 0.441 137 N N 1.668 120.029 118.700 -0.564 0.000 2.434 137 N HA 0.006 4.746 4.740 -0.001 0.000 0.268 137 N C 0.615 175.949 175.510 -0.292 0.000 1.256 137 N CA -0.079 52.421 53.050 -0.917 0.000 0.914 137 N CB 0.857 39.179 38.487 -0.275 0.000 1.088 137 N HN 0.886 nan 8.380 nan 0.000 0.478 138 L N 5.038 126.029 121.223 -0.386 0.000 2.079 138 L HA -0.041 4.298 4.340 -0.001 0.000 0.210 138 L C 1.163 177.747 176.870 -0.477 0.000 1.081 138 L CA 1.749 56.168 54.840 -0.702 0.000 0.752 138 L CB -0.651 40.758 42.059 -1.082 0.000 0.896 138 L HN 0.576 nan 8.230 nan 0.000 0.433 139 F N -0.530 119.342 119.950 -0.130 0.000 2.795 139 F HA 0.073 4.599 4.527 -0.001 0.000 0.303 139 F C 1.673 177.440 175.800 -0.055 0.000 1.186 139 F CA 0.213 58.246 58.000 0.056 0.000 1.415 139 F CB -0.170 38.894 39.000 0.107 0.000 1.106 139 F HN 0.021 nan 8.300 nan 0.000 0.558 140 R N -0.725 119.792 120.500 0.029 0.000 2.509 140 R HA 0.106 4.446 4.340 -0.001 0.000 0.297 140 R C -0.345 175.934 176.300 -0.035 0.000 0.951 140 R CA -0.069 56.027 56.100 -0.006 0.000 1.103 140 R CB -0.264 30.074 30.300 0.063 0.000 1.283 140 R HN 0.173 nan 8.270 nan 0.000 0.534 141 D N 1.277 121.650 120.400 -0.045 0.000 2.389 141 D HA -0.047 4.592 4.640 -0.001 0.000 0.247 141 D C 1.088 177.349 176.300 -0.064 0.000 1.128 141 D CA 0.130 54.129 54.000 -0.002 0.000 0.884 141 D CB 0.941 41.691 40.800 -0.084 0.000 1.194 141 D HN -0.138 nan 8.370 nan 0.000 0.441 142 D N 2.810 123.194 120.400 -0.027 0.000 2.087 142 D HA -0.208 4.431 4.640 -0.001 0.000 0.192 142 D C 1.254 177.514 176.300 -0.066 0.000 0.993 142 D CA 1.450 55.418 54.000 -0.052 0.000 0.828 142 D CB 0.161 40.950 40.800 -0.017 0.000 0.968 142 D HN 0.644 nan 8.370 nan 0.000 0.448 143 E N -1.050 119.132 120.200 -0.030 0.000 2.085 143 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 143 E C 2.095 178.669 176.600 -0.044 0.000 0.994 143 E CA 0.645 57.027 56.400 -0.030 0.000 0.801 143 E CB -0.276 29.422 29.700 -0.003 0.000 0.743 143 E HN 0.282 nan 8.360 nan 0.000 0.453 144 F N 1.850 121.654 119.950 -0.243 0.000 2.186 144 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 144 F C 1.962 177.560 175.800 -0.337 0.000 1.090 144 F CA 1.332 59.135 58.000 -0.328 0.000 1.307 144 F CB 0.073 38.779 39.000 -0.490 0.000 1.019 144 F HN -0.199 nan 8.300 nan 0.000 0.489 145 K N -0.713 119.441 120.400 -0.411 0.000 2.057 145 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 145 K C 1.952 178.396 176.600 -0.260 0.000 1.049 145 K CA 1.859 57.793 56.287 -0.589 0.000 0.931 145 K CB -0.450 31.606 32.500 -0.740 0.000 0.714 145 K HN 0.214 nan 8.250 nan 0.000 0.440 146 T N 0.457 114.903 114.554 -0.180 0.000 2.788 146 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 146 T C 1.858 176.510 174.700 -0.080 0.000 1.044 146 T CA 1.598 63.649 62.100 -0.082 0.000 1.139 146 T CB -0.267 68.562 68.868 -0.065 0.000 0.867 146 T HN 0.250 nan 8.240 nan 0.000 0.454 147 T N 1.986 116.437 114.554 -0.171 0.000 2.746 147 T HA 0.057 4.407 4.350 -0.001 0.000 0.267 147 T C 1.936 176.494 174.700 -0.236 0.000 1.039 147 T CA 0.835 62.846 62.100 -0.148 0.000 1.142 147 T CB -0.336 68.426 68.868 -0.177 0.000 0.866 147 T HN 0.339 nan 8.240 nan 0.000 0.444 148 I N 0.806 121.056 120.570 -0.533 0.000 2.315 148 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 148 I C 2.728 178.809 176.117 -0.060 0.000 1.117 148 I CA 1.159 62.111 61.300 -0.579 0.000 1.404 148 I CB -0.354 37.219 38.000 -0.711 0.000 1.071 148 I HN 0.299 nan 8.210 nan 0.000 0.419 149 Q N -0.376 119.446 119.800 0.036 0.000 2.119 149 Q HA -0.247 4.092 4.340 -0.001 0.000 0.201 149 Q C 2.175 178.280 176.000 0.176 0.000 0.972 149 Q CA 1.321 57.199 55.803 0.124 0.000 0.847 149 Q CB -0.280 28.529 28.738 0.118 0.000 0.903 149 Q HN 0.627 nan 8.270 nan 0.000 0.433 150 H N -0.222 118.885 119.070 0.061 0.000 2.353 150 H HA -0.166 4.389 4.556 -0.001 0.000 0.300 150 H C 1.941 177.388 175.328 0.199 0.000 1.090 150 H CA 1.305 57.405 56.048 0.087 0.000 1.327 150 H CB -0.067 29.723 29.762 0.046 0.000 1.383 150 H HN 0.253 nan 8.280 nan 0.000 0.508 151 F N 1.910 121.841 119.950 -0.031 0.000 2.095 151 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 151 F C 2.648 178.537 175.800 0.149 0.000 1.104 151 F CA 1.531 59.542 58.000 0.019 0.000 1.232 151 F CB -0.192 38.875 39.000 0.112 0.000 0.987 151 F HN 0.012 nan 8.300 nan 0.000 0.475 152 R N -1.011 119.677 120.500 0.313 0.000 2.092 152 R HA -0.176 4.163 4.340 -0.001 0.000 0.231 152 R C 2.435 178.759 176.300 0.040 0.000 1.119 152 R CA 1.268 57.538 56.100 0.285 0.000 0.970 152 R CB -1.031 29.457 30.300 0.315 0.000 0.864 152 R HN 0.472 nan 8.270 nan 0.000 0.440 153 H N 0.755 119.796 119.070 -0.048 0.000 2.353 153 H HA -0.082 4.474 4.556 -0.001 0.000 0.300 153 H C 1.352 176.593 175.328 -0.145 0.000 1.090 153 H CA 1.953 57.945 56.048 -0.094 0.000 1.327 153 H CB 0.258 30.013 29.762 -0.012 0.000 1.383 153 H HN 0.061 nan 8.280 nan 0.000 0.508 154 T N 0.814 115.324 114.554 -0.075 0.000 2.708 154 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 154 T C 2.237 176.829 174.700 -0.181 0.000 1.037 154 T CA 1.416 63.430 62.100 -0.143 0.000 1.146 154 T CB -0.558 68.178 68.868 -0.219 0.000 0.865 154 T HN 0.504 nan 8.240 nan 0.000 0.435 155 A N 0.996 123.698 122.820 -0.197 0.000 1.898 155 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 155 A C 2.248 179.739 177.584 -0.156 0.000 1.181 155 A CA 1.215 53.161 52.037 -0.151 0.000 0.620 155 A CB -0.765 18.144 19.000 -0.151 0.000 0.819 155 A HN 0.404 nan 8.150 nan 0.000 0.442 156 L N -0.441 120.546 121.223 -0.394 0.000 2.027 156 L HA -0.165 4.174 4.340 -0.001 0.000 0.206 156 L C 2.535 179.161 176.870 -0.407 0.000 1.074 156 L CA 2.580 57.008 54.840 -0.687 0.000 0.745 156 L CB -0.665 40.916 42.059 -0.797 0.000 0.898 156 L HN 0.552 nan 8.230 nan 0.000 0.433 157 Q N -0.996 118.569 119.800 -0.391 0.000 2.124 157 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 157 Q C 2.119 178.015 176.000 -0.173 0.000 0.977 157 Q CA 1.753 57.372 55.803 -0.306 0.000 0.850 157 Q CB -0.189 28.332 28.738 -0.360 0.000 0.901 157 Q HN 0.681 nan 8.270 nan 0.000 0.429 158 A N 0.261 122.998 122.820 -0.139 0.000 1.898 158 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 158 A C 2.206 179.756 177.584 -0.056 0.000 1.181 158 A CA 1.474 53.463 52.037 -0.079 0.000 0.620 158 A CB -0.841 18.122 19.000 -0.062 0.000 0.819 158 A HN 0.506 nan 8.150 nan 0.000 0.442 159 A N -0.070 122.727 122.820 -0.039 0.000 1.898 159 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 159 A C 2.102 179.677 177.584 -0.015 0.000 1.181 159 A CA 1.405 53.451 52.037 0.014 0.000 0.620 159 A CB -0.559 18.548 19.000 0.178 0.000 0.819 159 A HN 0.483 nan 8.150 nan 0.000 0.442 160 I N 0.099 120.630 120.570 -0.065 0.000 2.252 160 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 160 I C 1.830 177.914 176.117 -0.055 0.000 1.102 160 I CA 1.074 62.331 61.300 -0.071 0.000 1.385 160 I CB -0.428 37.499 38.000 -0.120 0.000 1.064 160 I HN 0.308 nan 8.210 nan 0.000 0.414 161 N N 0.852 119.516 118.700 -0.060 0.000 2.453 161 N HA -0.172 4.567 4.740 -0.001 0.000 0.183 161 N C 1.727 177.218 175.510 -0.032 0.000 1.041 161 N CA 0.961 53.984 53.050 -0.044 0.000 0.900 161 N CB -0.050 38.410 38.487 -0.045 0.000 0.961 161 N HN 0.454 nan 8.380 nan 0.000 0.443 162 K N 0.213 120.595 120.400 -0.030 0.000 2.202 162 K HA 0.067 4.386 4.320 -0.001 0.000 0.201 162 K C 1.385 177.973 176.600 -0.021 0.000 1.051 162 K CA 0.787 57.060 56.287 -0.024 0.000 0.977 162 K CB 0.272 32.757 32.500 -0.024 0.000 0.792 162 K HN -0.078 nan 8.250 nan 0.000 0.469 163 T N 0.687 115.229 114.554 -0.020 0.000 2.852 163 T HA 0.056 4.405 4.350 -0.001 0.000 0.256 163 T C 0.468 175.158 174.700 -0.018 0.000 1.038 163 T CA 0.382 62.472 62.100 -0.016 0.000 1.141 163 T CB 0.254 69.117 68.868 -0.009 0.000 0.869 163 T HN -0.105 nan 8.240 nan 0.000 0.439 164 V N 4.185 124.086 119.914 -0.022 0.000 2.432 164 V HA 0.393 4.512 4.120 -0.001 0.000 0.271 164 V C 0.053 176.135 176.094 -0.020 0.000 1.046 164 V CA -0.343 61.944 62.300 -0.022 0.000 0.945 164 V CB 0.241 32.048 31.823 -0.027 0.000 0.992 164 V HN 0.479 nan 8.190 nan 0.000 0.471 165 K N 2.919 123.309 120.400 -0.016 0.000 2.499 165 K HA 0.761 5.080 4.320 -0.001 0.000 0.277 165 K C 0.533 177.125 176.600 -0.012 0.000 1.025 165 K CA -0.380 55.898 56.287 -0.014 0.000 0.900 165 K CB 1.781 34.273 32.500 -0.014 0.000 1.494 165 K HN 0.836 nan 8.250 nan 0.000 0.442 166 G N 0.311 109.104 108.800 -0.011 0.000 2.184 166 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.264 166 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.264 166 G C -0.342 174.553 174.900 -0.009 0.000 0.975 166 G CA 0.472 45.567 45.100 -0.009 0.000 0.642 166 G HN 0.856 nan 8.290 nan 0.000 0.536 167 D N -0.558 119.836 120.400 -0.010 0.000 2.735 167 D HA -0.175 4.464 4.640 -0.001 0.000 0.235 167 D C 0.373 176.668 176.300 -0.009 0.000 1.175 167 D CA 1.341 55.335 54.000 -0.010 0.000 0.683 167 D CB -1.223 39.572 40.800 -0.008 0.000 1.008 167 D HN 0.629 nan 8.370 nan 0.000 0.416 168 N N 1.053 119.748 118.700 -0.009 0.000 3.103 168 N HA 0.067 4.807 4.740 -0.001 0.000 0.305 168 N C 0.026 175.531 175.510 -0.008 0.000 1.232 168 N CA 0.018 53.063 53.050 -0.008 0.000 1.190 168 N CB -0.203 38.279 38.487 -0.009 0.000 1.461 168 N HN 0.383 nan 8.380 nan 0.000 0.538 169 L N 0.916 122.134 121.223 -0.007 0.000 2.426 169 L HA 0.172 4.511 4.340 -0.001 0.000 0.271 169 L C 0.585 177.452 176.870 -0.006 0.000 1.169 169 L CA -0.750 54.086 54.840 -0.007 0.000 0.836 169 L CB 0.723 42.778 42.059 -0.006 0.000 1.112 169 L HN -0.032 nan 8.230 nan 0.000 0.465 170 V N 2.275 122.185 119.914 -0.006 0.000 2.599 170 V HA -0.107 4.012 4.120 -0.001 0.000 0.300 170 V C 0.661 176.752 176.094 -0.004 0.000 1.034 170 V CA 0.074 62.371 62.300 -0.005 0.000 1.115 170 V CB 0.606 32.426 31.823 -0.005 0.000 0.934 170 V HN 0.731 nan 8.190 nan 0.000 0.485 171 D N 3.599 123.996 120.400 -0.004 0.000 2.450 171 D HA -0.029 4.610 4.640 -0.001 0.000 0.247 171 D C 1.157 177.455 176.300 -0.003 0.000 1.162 171 D CA -0.008 53.989 54.000 -0.003 0.000 0.879 171 D CB 0.941 41.739 40.800 -0.003 0.000 1.163 171 D HN 0.583 nan 8.370 nan 0.000 0.472 172 I N 3.439 124.007 120.570 -0.003 0.000 2.399 172 I HA -0.338 3.832 4.170 -0.001 0.000 0.254 172 I C 2.207 178.323 176.117 -0.002 0.000 1.146 172 I CA 1.554 62.852 61.300 -0.003 0.000 1.412 172 I CB 0.067 38.065 38.000 -0.002 0.000 1.076 172 I HN 0.438 nan 8.210 nan 0.000 0.432 173 S N -0.090 115.608 115.700 -0.002 0.000 2.447 173 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 173 S C 1.937 176.536 174.600 -0.002 0.000 1.006 173 S CA 0.741 58.940 58.200 -0.002 0.000 0.957 173 S CB -0.441 62.758 63.200 -0.002 0.000 0.773 173 S HN 0.488 nan 8.310 nan 0.000 0.507 174 K N 0.922 121.320 120.400 -0.002 0.000 2.148 174 K HA 0.002 4.322 4.320 -0.001 0.000 0.204 174 K C 1.839 178.438 176.600 -0.002 0.000 1.050 174 K CA 1.526 57.812 56.287 -0.002 0.000 0.942 174 K CB -0.276 32.223 32.500 -0.002 0.000 0.724 174 K HN 0.562 nan 8.250 nan 0.000 0.446 175 V N -3.024 116.888 119.914 -0.002 0.000 3.621 175 V HA 0.380 4.499 4.120 -0.001 0.000 0.285 175 V C 0.275 176.368 176.094 -0.002 0.000 1.346 175 V CA -0.412 61.887 62.300 -0.002 0.000 1.104 175 V CB 0.171 31.993 31.823 -0.002 0.000 0.913 175 V HN 0.041 nan 8.190 nan 0.000 0.432 176 A N 0.272 123.091 122.820 -0.002 0.000 2.324 176 A HA 0.680 4.999 4.320 -0.001 0.000 0.330 176 A C 0.243 177.826 177.584 -0.001 0.000 1.165 176 A CA 0.153 52.189 52.037 -0.001 0.000 0.813 176 A CB 0.466 19.465 19.000 -0.001 0.000 1.197 176 A HN 0.490 nan 8.150 nan 0.000 0.484 177 D N 0.292 120.692 120.400 -0.001 0.000 2.772 177 D HA -0.192 4.447 4.640 -0.001 0.000 0.233 177 D C 0.677 176.976 176.300 -0.001 0.000 1.143 177 D CA 1.274 55.274 54.000 -0.001 0.000 0.700 177 D CB -1.558 39.241 40.800 -0.001 0.000 1.076 177 D HN 0.942 nan 8.370 nan 0.000 0.430 178 A N -0.520 122.299 122.820 -0.001 0.000 2.281 178 A HA 0.483 4.802 4.320 -0.001 0.000 0.231 178 A C 2.100 179.684 177.584 -0.001 0.000 1.317 178 A CA 0.968 53.005 52.037 -0.001 0.000 0.959 178 A CB -0.091 18.909 19.000 -0.001 0.000 0.900 178 A HN 0.434 nan 8.150 nan 0.000 0.497 179 A N -0.191 122.629 122.820 -0.001 0.000 1.855 179 A HA 0.163 4.482 4.320 -0.001 0.000 0.215 179 A C 1.957 179.541 177.584 -0.000 0.000 1.191 179 A CA 1.577 53.614 52.037 -0.000 0.000 0.613 179 A CB -0.682 18.318 19.000 -0.000 0.000 0.829 179 A HN 0.892 nan 8.150 nan 0.000 0.442 180 G N -0.551 108.249 108.800 -0.001 0.000 3.609 180 G HA2 0.384 4.343 3.960 -0.001 0.000 0.280 180 G HA3 0.384 4.343 3.960 -0.001 0.000 0.280 180 G C 0.086 174.986 174.900 -0.001 0.000 1.155 180 G CA -0.343 44.756 45.100 -0.000 0.000 0.876 180 G HN 0.412 nan 8.290 nan 0.000 0.535 181 K N 0.653 121.052 120.400 -0.001 0.000 2.274 181 K HA 0.512 4.832 4.320 -0.001 0.000 0.262 181 K C -0.858 175.742 176.600 -0.001 0.000 0.961 181 K CA -0.796 55.490 56.287 -0.001 0.000 0.833 181 K CB 2.051 34.551 32.500 -0.001 0.000 1.102 181 K HN -0.057 nan 8.250 nan 0.000 0.436 182 K N 1.146 121.546 120.400 -0.001 0.000 2.324 182 K HA 0.587 4.906 4.320 -0.001 0.000 0.253 182 K C -0.936 175.664 176.600 -0.001 0.000 0.932 182 K CA -0.515 55.772 56.287 -0.000 0.000 0.799 182 K CB 1.929 34.428 32.500 -0.000 0.000 1.154 182 K HN 0.729 nan 8.250 nan 0.000 0.425 183 G N 2.360 111.160 108.800 -0.001 0.000 2.642 183 G HA2 0.470 4.430 3.960 -0.001 0.000 0.293 183 G HA3 0.470 4.430 3.960 -0.001 0.000 0.293 183 G C -1.346 173.553 174.900 -0.001 0.000 1.341 183 G CA -0.862 44.237 45.100 -0.001 0.000 0.916 183 G HN 0.458 nan 8.290 nan 0.000 0.474 184 K N 0.585 120.984 120.400 -0.001 0.000 2.183 184 K HA 0.309 4.628 4.320 -0.001 0.000 0.274 184 K C 1.491 178.090 176.600 -0.001 0.000 1.009 184 K CA -0.653 55.634 56.287 -0.000 0.000 0.888 184 K CB 2.409 34.909 32.500 -0.000 0.000 1.078 184 K HN 0.348 nan 8.250 nan 0.000 0.459 185 V N -0.786 119.128 119.914 -0.001 0.000 2.867 185 V HA -0.212 3.908 4.120 -0.001 0.000 0.260 185 V C 1.330 177.423 176.094 -0.001 0.000 1.099 185 V CA 1.799 64.098 62.300 -0.001 0.000 1.122 185 V CB -0.736 31.087 31.823 -0.000 0.000 0.708 185 V HN 0.839 nan 8.190 nan 0.000 0.490 186 D N 1.557 121.957 120.400 -0.001 0.000 2.378 186 D HA 0.044 4.683 4.640 -0.001 0.000 0.227 186 D C 1.787 178.086 176.300 -0.002 0.000 1.012 186 D CA 1.110 55.109 54.000 -0.001 0.000 0.905 186 D CB 0.012 40.812 40.800 -0.000 0.000 0.895 186 D HN 0.559 nan 8.370 nan 0.000 0.532 187 A N 0.630 123.449 122.820 -0.002 0.000 2.067 187 A HA 0.157 4.477 4.320 -0.001 0.000 0.219 187 A C 2.228 179.809 177.584 -0.004 0.000 1.158 187 A CA 1.176 53.211 52.037 -0.003 0.000 0.661 187 A CB -0.840 18.158 19.000 -0.003 0.000 0.801 187 A HN 0.371 nan 8.150 nan 0.000 0.452 188 G N -0.786 108.011 108.800 -0.005 0.000 3.042 188 G HA2 0.345 4.305 3.960 -0.001 0.000 0.212 188 G HA3 0.345 4.305 3.960 -0.001 0.000 0.212 188 G C 0.381 175.277 174.900 -0.008 0.000 1.166 188 G CA -0.236 44.861 45.100 -0.006 0.000 0.767 188 G HN 0.426 nan 8.290 nan 0.000 0.546 189 I N 1.617 122.184 120.570 -0.006 0.000 2.352 189 I HA 0.255 4.424 4.170 -0.001 0.000 0.290 189 I C -0.551 175.561 176.117 -0.008 0.000 1.036 189 I CA -0.456 60.840 61.300 -0.007 0.000 1.336 189 I CB 1.751 39.749 38.000 -0.003 0.000 1.407 189 I HN -0.279 nan 8.210 nan 0.000 0.497 190 V N 6.732 126.639 119.914 -0.011 0.000 2.487 190 V HA 0.303 4.422 4.120 -0.001 0.000 0.298 190 V C 0.140 176.227 176.094 -0.011 0.000 1.028 190 V CA -1.118 61.174 62.300 -0.012 0.000 0.860 190 V CB 1.803 33.616 31.823 -0.018 0.000 0.991 190 V HN 0.546 nan 8.190 nan 0.000 0.427 191 K N 2.783 123.180 120.400 -0.004 0.000 2.412 191 K HA 0.297 4.617 4.320 -0.001 0.000 0.281 191 K C 1.067 177.670 176.600 0.005 0.000 1.027 191 K CA 0.316 56.606 56.287 0.005 0.000 0.989 191 K CB 1.365 33.869 32.500 0.006 0.000 0.935 191 K HN 0.824 nan 8.250 nan 0.000 0.475 192 A N 2.140 124.972 122.820 0.021 0.000 2.016 192 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 192 A C 0.843 178.471 177.584 0.073 0.000 1.162 192 A CA 1.360 53.407 52.037 0.016 0.000 0.662 192 A CB 0.028 19.011 19.000 -0.029 0.000 0.812 192 A HN 0.774 nan 8.150 nan 0.000 0.450 193 S N -3.797 111.959 115.700 0.093 0.000 2.752 193 S HA 0.607 5.076 4.470 -0.001 0.000 0.284 193 S C 0.232 174.834 174.600 0.003 0.000 1.189 193 S CA 0.034 58.268 58.200 0.058 0.000 0.835 193 S CB 0.942 64.190 63.200 0.080 0.000 1.192 193 S HN 1.022 nan 8.310 nan 0.000 0.506 194 A N 0.797 123.597 122.820 -0.033 0.000 2.327 194 A HA 0.554 4.873 4.320 -0.001 0.000 0.228 194 A C 0.722 178.271 177.584 -0.059 0.000 1.275 194 A CA -0.281 51.731 52.037 -0.041 0.000 0.875 194 A CB -1.087 17.886 19.000 -0.044 0.000 0.925 194 A HN 0.714 nan 8.150 nan 0.000 0.493 195 S N 0.458 116.110 115.700 -0.080 0.000 2.558 195 S HA 0.018 4.487 4.470 -0.001 0.000 0.287 195 S C 1.194 175.760 174.600 -0.056 0.000 1.321 195 S CA 0.133 58.272 58.200 -0.101 0.000 1.048 195 S CB 0.709 63.829 63.200 -0.132 0.000 0.844 195 S HN 0.586 nan 8.310 nan 0.000 0.512 196 K N 1.366 121.733 120.400 -0.055 0.000 2.148 196 K HA 0.019 4.338 4.320 -0.001 0.000 0.204 196 K C 1.233 177.820 176.600 -0.021 0.000 1.050 196 K CA 0.892 57.158 56.287 -0.035 0.000 0.942 196 K CB -0.043 32.436 32.500 -0.035 0.000 0.724 196 K HN 0.655 nan 8.250 nan 0.000 0.446 197 G N 0.020 108.809 108.800 -0.018 0.000 3.175 197 G HA2 0.067 4.027 3.960 -0.001 0.000 0.255 197 G HA3 0.067 4.027 3.960 -0.001 0.000 0.255 197 G C -0.490 174.415 174.900 0.009 0.000 1.352 197 G CA -0.464 44.634 45.100 -0.003 0.000 1.037 197 G HN -0.141 nan 8.290 nan 0.000 0.556 198 D N -0.540 119.870 120.400 0.018 0.000 2.348 198 D HA 0.015 4.655 4.640 -0.001 0.000 0.216 198 D C 0.666 176.995 176.300 0.048 0.000 0.970 198 D CA 0.717 54.734 54.000 0.028 0.000 0.889 198 D CB 0.531 41.345 40.800 0.025 0.000 0.912 198 D HN 0.469 nan 8.370 nan 0.000 0.524 199 E N -0.035 120.195 120.200 0.051 0.000 2.191 199 E HA 0.136 4.486 4.350 -0.001 0.000 0.278 199 E C -0.836 175.826 176.600 0.102 0.000 0.972 199 E CA -0.751 55.701 56.400 0.087 0.000 0.804 199 E CB 0.991 30.738 29.700 0.077 0.000 1.110 199 E HN -0.188 nan 8.360 nan 0.000 0.394 200 F N 3.953 123.912 119.950 0.015 0.000 2.543 200 F HA 0.082 4.608 4.527 -0.001 0.000 0.375 200 F C 0.540 176.358 175.800 0.029 0.000 1.075 200 F CA 0.500 58.482 58.000 -0.029 0.000 1.225 200 F CB 0.750 39.704 39.000 -0.077 0.000 1.099 200 F HN 0.421 nan 8.300 nan 0.000 0.561 201 S N 1.715 116.947 115.700 -0.780 0.000 2.893 201 S HA 0.084 4.554 4.470 -0.001 0.000 0.258 201 S C -0.091 174.118 174.600 -0.652 0.000 1.034 201 S CA -0.461 57.479 58.200 -0.434 0.000 1.167 201 S CB -0.346 62.770 63.200 -0.139 0.000 1.137 201 S HN 0.612 nan 8.310 nan 0.000 0.650 202 D N 1.904 121.499 120.400 -1.341 0.000 2.600 202 D HA 0.325 4.964 4.640 -0.001 0.000 0.226 202 D C -1.060 174.831 176.300 -0.682 0.000 1.119 202 D CA -0.109 53.405 54.000 -0.810 0.000 1.051 202 D CB -0.795 39.650 40.800 -0.592 0.000 1.106 202 D HN 0.276 nan 8.370 nan 0.000 0.491 203 F N -0.166 119.625 119.950 -0.264 0.000 2.470 203 F HA 0.192 4.718 4.527 -0.001 0.000 0.329 203 F C 1.926 177.629 175.800 -0.161 0.000 1.072 203 F CA -0.737 57.200 58.000 -0.105 0.000 0.989 203 F CB 1.811 40.831 39.000 0.033 0.000 1.193 203 F HN 0.068 nan 8.300 nan 0.000 0.481 204 S N 1.165 116.957 115.700 0.152 0.000 2.503 204 S HA 0.074 4.544 4.470 -0.001 0.000 0.215 204 S C 0.306 174.956 174.600 0.084 0.000 1.003 204 S CA -0.350 57.888 58.200 0.064 0.000 0.910 204 S CB -0.752 62.489 63.200 0.068 0.000 0.790 204 S HN 0.432 nan 8.310 nan 0.000 0.514 205 F N 3.483 123.533 119.950 0.167 0.000 2.518 205 F HA 0.474 5.000 4.527 -0.001 0.000 0.359 205 F C 0.123 175.970 175.800 0.079 0.000 1.118 205 F CA -1.355 56.728 58.000 0.138 0.000 1.287 205 F CB 0.380 39.505 39.000 0.208 0.000 1.132 205 F HN 0.065 nan 8.300 nan 0.000 0.587 206 K N 3.595 124.030 120.400 0.060 0.000 2.285 206 K HA 0.183 4.503 4.320 -0.001 0.000 0.286 206 K C -0.372 176.252 176.600 0.040 0.000 1.072 206 K CA -0.432 55.815 56.287 -0.066 0.000 0.913 206 K CB 0.999 33.493 32.500 -0.010 0.000 1.067 206 K HN 0.883 nan 8.250 nan 0.000 0.479 207 E N 3.380 123.511 120.200 -0.116 0.000 2.614 207 E HA -0.037 4.312 4.350 -0.001 0.000 0.245 207 E C 0.061 176.696 176.600 0.059 0.000 1.039 207 E CA -0.124 56.330 56.400 0.090 0.000 0.948 207 E CB 0.198 29.888 29.700 -0.017 0.000 0.937 207 E HN 0.789 nan 8.360 nan 0.000 0.498 208 G N 4.280 113.122 108.800 0.071 0.000 2.484 208 G HA2 0.027 3.986 3.960 -0.001 0.000 0.235 208 G HA3 0.027 3.986 3.960 -0.001 0.000 0.235 208 G C -0.403 174.478 174.900 -0.032 0.000 1.282 208 G CA -0.461 44.638 45.100 -0.002 0.000 0.857 208 G HN 0.735 nan 8.290 nan 0.000 0.571 209 N N -0.976 117.705 118.700 -0.031 0.000 2.295 209 N HA 0.642 5.382 4.740 -0.001 0.000 0.293 209 N C -1.097 174.396 175.510 -0.028 0.000 1.040 209 N CA -0.899 52.131 53.050 -0.035 0.000 0.840 209 N CB 2.330 40.804 38.487 -0.021 0.000 1.468 209 N HN 0.460 nan 8.380 nan 0.000 0.478 210 T N -0.144 114.388 114.554 -0.037 0.000 3.709 210 T HA 0.599 4.949 4.350 -0.001 0.000 0.378 210 T C -1.405 173.285 174.700 -0.016 0.000 1.352 210 T CA -0.592 61.499 62.100 -0.015 0.000 1.144 210 T CB 0.421 69.280 68.868 -0.014 0.000 1.289 210 T HN 0.845 nan 8.240 nan 0.000 0.476 211 A N 3.549 126.375 122.820 0.011 0.000 2.488 211 A HA 0.605 4.924 4.320 -0.001 0.000 0.249 211 A C 0.583 178.185 177.584 0.029 0.000 1.083 211 A CA 0.259 52.308 52.037 0.020 0.000 0.768 211 A CB 0.272 19.291 19.000 0.032 0.000 1.017 211 A HN 0.811 nan 8.150 nan 0.000 0.496 212 T N 2.280 116.858 114.554 0.038 0.000 2.906 212 T HA 0.554 4.904 4.350 -0.001 0.000 0.295 212 T C -0.476 174.273 174.700 0.082 0.000 1.061 212 T CA -0.496 61.644 62.100 0.068 0.000 1.000 212 T CB 0.549 69.482 68.868 0.108 0.000 1.103 212 T HN 0.504 nan 8.240 nan 0.000 0.486 213 L N 3.213 124.489 121.223 0.088 0.000 2.350 213 L HA 0.476 4.815 4.340 -0.001 0.000 0.275 213 L C 0.561 177.476 176.870 0.076 0.000 1.099 213 L CA -0.655 54.234 54.840 0.081 0.000 0.808 213 L CB 0.839 42.946 42.059 0.081 0.000 1.149 213 L HN 0.477 nan 8.230 nan 0.000 0.442 214 K N 2.429 122.872 120.400 0.072 0.000 2.322 214 K HA 0.130 4.449 4.320 -0.001 0.000 0.283 214 K C 1.075 177.720 176.600 0.076 0.000 1.042 214 K CA -0.472 55.853 56.287 0.064 0.000 0.958 214 K CB 1.306 33.843 32.500 0.062 0.000 0.984 214 K HN 0.516 nan 8.250 nan 0.000 0.473 215 I N 3.112 123.719 120.570 0.062 0.000 2.502 215 I HA -0.288 3.882 4.170 -0.001 0.000 0.258 215 I C 1.837 178.078 176.117 0.206 0.000 1.172 215 I CA 1.477 62.848 61.300 0.118 0.000 1.430 215 I CB -0.780 37.273 38.000 0.089 0.000 1.086 215 I HN 0.765 nan 8.210 nan 0.000 0.440 216 A N 0.057 122.973 122.820 0.160 0.000 1.929 216 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 216 A C 1.898 179.612 177.584 0.217 0.000 1.176 216 A CA 1.525 53.687 52.037 0.208 0.000 0.628 216 A CB -0.406 18.662 19.000 0.114 0.000 0.816 216 A HN 0.380 nan 8.150 nan 0.000 0.444 217 D N -0.176 120.315 120.400 0.151 0.000 2.144 217 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 217 D C 1.737 178.118 176.300 0.136 0.000 0.978 217 D CA 1.008 55.085 54.000 0.128 0.000 0.833 217 D CB -0.310 40.546 40.800 0.094 0.000 0.961 217 D HN 0.512 nan 8.370 nan 0.000 0.470 218 I N -0.163 120.494 120.570 0.145 0.000 2.676 218 I HA -0.200 3.969 4.170 -0.001 0.000 0.259 218 I C 1.853 178.054 176.117 0.141 0.000 1.194 218 I CA 0.478 61.856 61.300 0.130 0.000 1.473 218 I CB 0.065 38.111 38.000 0.077 0.000 1.096 218 I HN -0.165 nan 8.210 nan 0.000 0.443 219 F N 0.232 120.192 119.950 0.015 0.000 2.187 219 F HA -0.106 4.420 4.527 -0.001 0.000 0.295 219 F C 2.091 177.854 175.800 -0.061 0.000 1.091 219 F CA 1.484 59.441 58.000 -0.072 0.000 1.308 219 F CB -0.166 38.743 39.000 -0.152 0.000 1.030 219 F HN -0.180 nan 8.300 nan 0.000 0.487 220 V N 0.310 120.306 119.914 0.137 0.000 2.379 220 V HA -0.286 3.834 4.120 -0.001 0.000 0.245 220 V C 2.291 178.364 176.094 -0.035 0.000 1.044 220 V CA 2.058 64.384 62.300 0.044 0.000 1.036 220 V CB -0.884 30.997 31.823 0.098 0.000 0.664 220 V HN 0.406 nan 8.190 nan 0.000 0.453 221 Q N -0.230 119.570 119.800 -0.001 0.000 2.364 221 Q HA -0.200 4.140 4.340 -0.001 0.000 0.209 221 Q C 1.804 177.744 176.000 -0.101 0.000 0.977 221 Q CA 1.443 57.237 55.803 -0.015 0.000 0.885 221 Q CB 0.127 28.902 28.738 0.062 0.000 0.941 221 Q HN 0.743 nan 8.270 nan 0.000 0.464 222 E N -0.298 119.808 120.200 -0.156 0.000 2.490 222 E HA 0.048 4.397 4.350 -0.001 0.000 0.209 222 E C -0.387 176.043 176.600 -0.283 0.000 0.971 222 E CA 0.213 56.478 56.400 -0.225 0.000 0.988 222 E CB 0.746 30.323 29.700 -0.206 0.000 1.029 222 E HN 0.162 nan 8.360 nan 0.000 0.496 223 K N 0.076 120.271 120.400 -0.342 0.000 3.152 223 K HA 0.227 4.546 4.320 -0.001 0.000 0.206 223 K C 0.207 176.651 176.600 -0.260 0.000 1.284 223 K CA -0.364 55.715 56.287 -0.348 0.000 0.813 223 K CB 0.094 32.282 32.500 -0.519 0.000 1.185 223 K HN 0.053 nan 8.250 nan 0.000 0.550 224 G N 0.000 108.720 108.800 -0.133 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925