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 1iig_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 K N 2.344 122.758 120.400 0.023 0.000 2.221 3 K HA 0.664 4.982 4.320 -0.002 0.000 0.243 3 K C -2.298 174.335 176.600 0.054 0.000 0.968 3 K CA -2.044 54.261 56.287 0.030 0.000 0.846 3 K CB 0.737 33.253 32.500 0.026 0.000 1.141 3 K HN 0.295 nan 8.250 nan 0.000 0.434 4 P HA -0.090 nan 4.420 nan 0.000 0.280 4 P C -0.783 176.569 177.300 0.087 0.000 1.278 4 P CA -0.397 62.744 63.100 0.068 0.000 0.787 4 P CB 0.353 32.097 31.700 0.072 0.000 1.163 5 Q N 1.045 120.893 119.800 0.079 0.000 2.255 5 Q HA 0.086 4.425 4.340 -0.002 0.000 0.280 5 Q C -1.976 174.076 176.000 0.087 0.000 1.068 5 Q CA -1.424 54.423 55.803 0.074 0.000 0.911 5 Q CB 0.054 28.824 28.738 0.053 0.000 1.157 5 Q HN 0.202 nan 8.270 nan 0.000 0.380 6 P HA 0.146 nan 4.420 nan 0.000 0.273 6 P C -0.691 176.619 177.300 0.017 0.000 1.250 6 P CA 0.170 63.326 63.100 0.094 0.000 0.793 6 P CB 0.688 32.436 31.700 0.080 0.000 1.011 7 I N -0.098 120.480 120.570 0.012 0.000 2.512 7 I HA 0.440 4.609 4.170 -0.002 0.000 0.287 7 I C -0.518 175.588 176.117 -0.019 0.000 1.069 7 I CA -0.898 60.382 61.300 -0.033 0.000 1.056 7 I CB 2.064 40.080 38.000 0.026 0.000 1.229 7 I HN 0.256 nan 8.210 nan 0.000 0.429 8 A N 5.455 128.225 122.820 -0.084 0.000 2.316 8 A HA 0.843 5.162 4.320 -0.002 0.000 0.324 8 A C -0.152 177.508 177.584 0.126 0.000 1.375 8 A CA -0.439 51.609 52.037 0.019 0.000 0.882 8 A CB 0.630 19.496 19.000 -0.223 0.000 1.152 8 A HN 0.735 nan 8.150 nan 0.000 0.512 9 A N 2.113 125.041 122.820 0.180 0.000 2.290 9 A HA 0.732 5.051 4.320 -0.002 0.000 0.310 9 A C 0.338 177.979 177.584 0.095 0.000 1.202 9 A CA 0.091 52.175 52.037 0.079 0.000 0.837 9 A CB 0.662 19.680 19.000 0.030 0.000 1.139 9 A HN 1.922 nan 8.150 nan 0.000 0.509 10 A N 3.029 125.729 122.820 -0.200 0.000 2.277 10 A HA 0.540 4.859 4.320 -0.002 0.000 0.318 10 A C -0.197 177.170 177.584 -0.362 0.000 1.339 10 A CA -0.642 51.112 52.037 -0.472 0.000 0.875 10 A CB -0.015 18.365 19.000 -1.033 0.000 1.158 10 A HN 0.754 nan 8.150 nan 0.000 0.514 11 N N 2.907 121.523 118.700 -0.140 0.000 2.469 11 N HA 0.133 4.872 4.740 -0.002 0.000 0.239 11 N C 0.138 175.682 175.510 0.058 0.000 1.053 11 N CA -0.630 52.368 53.050 -0.086 0.000 0.937 11 N CB 0.151 38.618 38.487 -0.032 0.000 1.163 11 N HN 0.674 nan 8.380 nan 0.000 0.509 12 W N 3.567 124.806 121.300 -0.102 0.000 2.825 12 W HA 0.114 4.773 4.660 -0.002 0.000 0.243 12 W C 0.950 177.424 176.519 -0.077 0.000 1.293 12 W CA -0.249 57.047 57.345 -0.083 0.000 1.403 12 W CB -0.696 28.730 29.460 -0.058 0.000 1.134 12 W HN 0.533 nan 8.180 nan 0.000 0.666 13 K N -1.201 119.253 120.400 0.090 0.000 2.004 13 K HA -0.348 3.970 4.320 -0.002 0.000 0.330 13 K C 0.265 176.882 176.600 0.029 0.000 1.691 13 K CA 1.237 57.523 56.287 -0.001 0.000 0.727 13 K CB -1.604 30.886 32.500 -0.016 0.000 0.956 13 K HN 0.047 nan 8.250 nan 0.000 0.826 14 C N 3.312 122.622 119.300 0.016 0.000 2.484 14 C HA 0.319 4.778 4.460 -0.002 0.000 0.494 14 C C -0.671 174.339 174.990 0.033 0.000 1.052 14 C CA -0.294 58.736 59.018 0.020 0.000 1.307 14 C CB -2.199 25.552 27.740 0.018 0.000 1.464 14 C HN 0.391 nan 8.230 nan 0.000 0.564 15 N N 1.364 120.095 118.700 0.051 0.000 2.610 15 N HA 0.728 5.467 4.740 -0.002 0.000 0.264 15 N C -0.474 175.038 175.510 0.004 0.000 1.348 15 N CA 0.500 53.557 53.050 0.011 0.000 0.819 15 N CB 2.106 40.568 38.487 -0.042 0.000 1.521 15 N HN 0.839 nan 8.380 nan 0.000 0.497 16 G N -0.025 108.733 108.800 -0.071 0.000 2.515 16 G HA2 0.151 4.110 3.960 -0.002 0.000 0.686 16 G HA3 0.151 4.110 3.960 -0.002 0.000 0.686 16 G C -1.148 173.677 174.900 -0.126 0.000 1.274 16 G CA -0.299 44.684 45.100 -0.194 0.000 0.874 16 G HN 0.903 nan 8.290 nan 0.000 0.631 17 S N -0.685 114.860 115.700 -0.259 0.000 2.661 17 S HA 0.676 5.145 4.470 -0.002 0.000 0.285 17 S C 0.881 175.316 174.600 -0.275 0.000 1.138 17 S CA 0.038 58.137 58.200 -0.168 0.000 0.855 17 S CB 2.090 65.230 63.200 -0.099 0.000 1.136 17 S HN 0.861 nan 8.310 nan 0.000 0.484 18 Q N 0.080 119.788 119.800 -0.154 0.000 2.020 18 Q HA -0.203 4.135 4.340 -0.002 0.000 0.202 18 Q C 1.941 177.850 176.000 -0.151 0.000 0.982 18 Q CA 1.882 57.597 55.803 -0.147 0.000 0.838 18 Q CB -0.369 28.345 28.738 -0.040 0.000 0.899 18 Q HN 0.752 nan 8.270 nan 0.000 0.423 19 Q N 0.894 120.623 119.800 -0.118 0.000 1.985 19 Q HA -0.205 4.133 4.340 -0.002 0.000 0.207 19 Q C 2.189 178.095 176.000 -0.157 0.000 0.996 19 Q CA 2.537 58.272 55.803 -0.113 0.000 0.851 19 Q CB -0.558 28.130 28.738 -0.084 0.000 0.921 19 Q HN 0.426 nan 8.270 nan 0.000 0.418 20 S N -0.516 115.074 115.700 -0.184 0.000 2.370 20 S HA -0.176 4.293 4.470 -0.002 0.000 0.226 20 S C 2.031 176.444 174.600 -0.311 0.000 1.033 20 S CA 1.550 59.613 58.200 -0.228 0.000 1.011 20 S CB -0.699 62.365 63.200 -0.227 0.000 0.852 20 S HN 0.437 nan 8.310 nan 0.000 0.457 21 L N 1.100 122.104 121.223 -0.366 0.000 2.093 21 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 21 L C 3.026 179.730 176.870 -0.277 0.000 1.085 21 L CA 1.207 55.782 54.840 -0.441 0.000 0.755 21 L CB -0.807 40.943 42.059 -0.515 0.000 0.904 21 L HN 0.322 nan 8.230 nan 0.000 0.435 22 S N -0.183 115.399 115.700 -0.197 0.000 2.370 22 S HA -0.228 4.241 4.470 -0.002 0.000 0.226 22 S C 1.848 176.357 174.600 -0.153 0.000 1.033 22 S CA 1.548 59.670 58.200 -0.130 0.000 1.011 22 S CB -0.191 62.950 63.200 -0.098 0.000 0.852 22 S HN 0.455 nan 8.310 nan 0.000 0.457 23 E N 0.501 120.592 120.200 -0.182 0.000 2.038 23 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 23 E C 2.110 178.554 176.600 -0.259 0.000 1.000 23 E CA 1.139 57.428 56.400 -0.185 0.000 0.803 23 E CB -0.284 29.315 29.700 -0.169 0.000 0.750 23 E HN 0.233 nan 8.360 nan 0.000 0.448 24 L N 1.212 122.216 121.223 -0.363 0.000 1.989 24 L HA -0.220 4.118 4.340 -0.002 0.000 0.211 24 L C 2.075 178.483 176.870 -0.769 0.000 1.071 24 L CA 1.547 56.024 54.840 -0.606 0.000 0.749 24 L CB -0.465 41.232 42.059 -0.603 0.000 0.890 24 L HN 0.159 nan 8.230 nan 0.000 0.431 25 I N 0.030 120.372 120.570 -0.379 0.000 2.145 25 I HA -0.341 3.828 4.170 -0.002 0.000 0.244 25 I C 2.257 178.281 176.117 -0.154 0.000 1.075 25 I CA 1.524 62.729 61.300 -0.158 0.000 1.332 25 I CB -1.647 36.342 38.000 -0.020 0.000 1.033 25 I HN 0.348 nan 8.210 nan 0.000 0.410 26 D N 0.528 120.835 120.400 -0.156 0.000 2.097 26 D HA -0.171 4.468 4.640 -0.002 0.000 0.195 26 D C 2.351 178.603 176.300 -0.081 0.000 0.989 26 D CA 0.721 54.663 54.000 -0.095 0.000 0.827 26 D CB -0.454 40.298 40.800 -0.081 0.000 0.966 26 D HN 0.224 nan 8.370 nan 0.000 0.456 27 L N 0.159 121.283 121.223 -0.164 0.000 2.079 27 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 27 L C 1.988 178.915 176.870 0.094 0.000 1.081 27 L CA 1.445 56.237 54.840 -0.079 0.000 0.752 27 L CB -0.365 41.585 42.059 -0.182 0.000 0.896 27 L HN -0.094 nan 8.230 nan 0.000 0.433 28 F N 0.698 120.609 119.950 -0.065 0.000 2.098 28 F HA -0.111 4.416 4.527 -0.001 0.000 0.294 28 F C 2.505 178.214 175.800 -0.153 0.000 1.107 28 F CA 0.821 58.710 58.000 -0.185 0.000 1.234 28 F CB -1.438 37.267 39.000 -0.491 0.000 1.002 28 F HN 0.222 nan 8.300 nan 0.000 0.472 29 N N -0.052 118.707 118.700 0.099 0.000 2.348 29 N HA -0.129 4.610 4.740 -0.002 0.000 0.185 29 N C 1.878 177.540 175.510 0.253 0.000 1.019 29 N CA 1.145 54.313 53.050 0.197 0.000 0.880 29 N CB -0.439 38.105 38.487 0.094 0.000 0.965 29 N HN 0.175 nan 8.380 nan 0.000 0.437 30 S N -0.080 115.727 115.700 0.178 0.000 2.377 30 S HA -0.012 4.457 4.470 -0.002 0.000 0.223 30 S C 0.666 175.383 174.600 0.195 0.000 1.030 30 S CA 0.358 58.646 58.200 0.147 0.000 0.970 30 S CB -0.199 63.058 63.200 0.095 0.000 0.830 30 S HN 0.305 nan 8.310 nan 0.000 0.473 31 T N 3.649 118.336 114.554 0.222 0.000 2.819 31 T HA -0.004 4.345 4.350 -0.002 0.000 0.282 31 T C 0.012 174.877 174.700 0.276 0.000 1.013 31 T CA 0.277 62.501 62.100 0.207 0.000 1.159 31 T CB 0.100 69.076 68.868 0.180 0.000 1.007 31 T HN 0.116 nan 8.240 nan 0.000 0.514 32 S N 3.857 119.669 115.700 0.188 0.000 2.410 32 S HA 0.438 4.906 4.470 -0.002 0.000 0.304 32 S C 0.116 174.812 174.600 0.160 0.000 1.095 32 S CA -0.719 57.590 58.200 0.181 0.000 1.089 32 S CB 0.070 63.336 63.200 0.111 0.000 0.968 32 S HN 0.523 nan 8.310 nan 0.000 0.480 33 I N 3.366 124.053 120.570 0.194 0.000 2.382 33 I HA 0.313 4.482 4.170 -0.002 0.000 0.286 33 I C 0.563 176.744 176.117 0.107 0.000 1.002 33 I CA -0.368 61.005 61.300 0.122 0.000 1.135 33 I CB 1.344 39.353 38.000 0.014 0.000 1.288 33 I HN 0.597 nan 8.210 nan 0.000 0.448 34 N N 2.921 121.710 118.700 0.148 0.000 2.325 34 N HA 0.037 4.776 4.740 -0.002 0.000 0.182 34 N C 0.053 175.631 175.510 0.113 0.000 1.088 34 N CA -0.189 52.928 53.050 0.111 0.000 0.879 34 N CB 0.250 38.794 38.487 0.096 0.000 0.983 34 N HN 0.674 nan 8.380 nan 0.000 0.471 35 H N -1.285 117.778 119.070 -0.013 0.000 2.559 35 H HA 0.370 4.925 4.556 -0.002 0.000 0.343 35 H C -0.864 174.450 175.328 -0.024 0.000 1.209 35 H CA -1.089 54.948 56.048 -0.019 0.000 1.287 35 H CB 0.744 30.488 29.762 -0.030 0.000 1.650 35 H HN -0.228 nan 8.280 nan 0.000 0.567 36 D N 1.214 121.537 120.400 -0.129 0.000 2.348 36 D HA 0.184 4.823 4.640 -0.002 0.000 0.259 36 D C -1.100 175.044 176.300 -0.259 0.000 1.296 36 D CA 0.137 54.042 54.000 -0.158 0.000 0.931 36 D CB 0.205 40.986 40.800 -0.032 0.000 1.067 36 D HN 0.454 nan 8.370 nan 0.000 0.503 37 V N 3.581 123.264 119.914 -0.384 0.000 2.971 37 V HA 0.440 4.559 4.120 -0.002 0.000 0.309 37 V C -1.525 174.402 176.094 -0.277 0.000 1.130 37 V CA -0.801 61.301 62.300 -0.329 0.000 0.964 37 V CB 2.290 33.852 31.823 -0.435 0.000 1.029 37 V HN 0.400 nan 8.190 nan 0.000 0.427 38 Q N 4.218 123.884 119.800 -0.224 0.000 2.430 38 Q HA 0.480 4.819 4.340 -0.002 0.000 0.245 38 Q C -0.991 174.774 176.000 -0.391 0.000 1.021 38 Q CA -0.046 55.601 55.803 -0.260 0.000 0.867 38 Q CB 0.604 29.260 28.738 -0.136 0.000 1.210 38 Q HN 0.889 nan 8.270 nan 0.000 0.487 39 C N 3.604 122.555 119.300 -0.581 0.000 2.347 39 C HA 0.684 5.143 4.460 -0.002 0.000 0.353 39 C C -0.247 174.378 174.990 -0.608 0.000 1.273 39 C CA -0.782 57.773 59.018 -0.772 0.000 1.861 39 C CB 0.073 26.770 27.740 -1.738 0.000 2.420 39 C HN 0.597 nan 8.230 nan 0.000 0.542 40 V N 4.748 124.417 119.914 -0.409 0.000 2.531 40 V HA 0.395 4.514 4.120 -0.002 0.000 0.301 40 V C -0.294 175.637 176.094 -0.271 0.000 1.034 40 V CA -0.432 61.618 62.300 -0.417 0.000 0.865 40 V CB 1.787 33.267 31.823 -0.571 0.000 0.995 40 V HN 0.647 nan 8.190 nan 0.000 0.424 41 V N 4.475 124.235 119.914 -0.256 0.000 2.328 41 V HA 0.677 4.796 4.120 -0.002 0.000 0.278 41 V C 0.467 176.260 176.094 -0.502 0.000 1.021 41 V CA -0.302 61.710 62.300 -0.480 0.000 0.838 41 V CB 1.577 33.141 31.823 -0.432 0.000 0.999 41 V HN 0.977 nan 8.190 nan 0.000 0.447 42 A N 4.698 127.180 122.820 -0.563 0.000 2.322 42 A HA 0.730 5.049 4.320 -0.002 0.000 0.327 42 A C 0.348 177.739 177.584 -0.321 0.000 1.394 42 A CA -0.279 51.557 52.037 -0.336 0.000 0.921 42 A CB 0.589 19.460 19.000 -0.215 0.000 1.153 42 A HN 0.893 nan 8.150 nan 0.000 0.523 43 S N 1.874 117.464 115.700 -0.183 0.000 2.722 43 S HA 0.708 5.177 4.470 -0.002 0.000 0.292 43 S C 0.538 175.129 174.600 -0.014 0.000 1.135 43 S CA 0.164 58.409 58.200 0.075 0.000 1.003 43 S CB 0.775 64.109 63.200 0.224 0.000 1.067 43 S HN 1.442 nan 8.310 nan 0.000 0.546 44 T N -0.238 114.354 114.554 0.063 0.000 2.856 44 T HA 0.108 4.456 4.350 -0.002 0.000 0.329 44 T C 0.771 175.388 174.700 -0.138 0.000 1.094 44 T CA -0.074 61.947 62.100 -0.132 0.000 1.112 44 T CB -0.420 68.382 68.868 -0.111 0.000 1.009 44 T HN 0.477 nan 8.240 nan 0.000 0.550 45 F N 1.220 121.139 119.950 -0.052 0.000 2.161 45 F HA -0.027 4.498 4.527 -0.002 0.000 0.300 45 F C 2.645 178.380 175.800 -0.109 0.000 1.089 45 F CA 0.863 58.818 58.000 -0.076 0.000 1.282 45 F CB -1.170 37.769 39.000 -0.102 0.000 1.010 45 F HN 0.388 nan 8.300 nan 0.000 0.485 46 V N -1.012 118.894 119.914 -0.012 0.000 2.626 46 V HA -0.264 3.854 4.120 -0.002 0.000 0.252 46 V C 1.548 177.598 176.094 -0.073 0.000 1.067 46 V CA 1.895 64.120 62.300 -0.125 0.000 1.081 46 V CB -0.954 30.724 31.823 -0.242 0.000 0.686 46 V HN 0.474 nan 8.190 nan 0.000 0.468 47 H N -1.300 117.834 119.070 0.106 0.000 2.551 47 H HA 0.239 4.794 4.556 -0.002 0.000 0.271 47 H C 2.018 177.446 175.328 0.167 0.000 0.984 47 H CA -0.251 55.876 56.048 0.132 0.000 1.164 47 H CB 0.219 30.074 29.762 0.155 0.000 1.437 47 H HN 0.288 nan 8.280 nan 0.000 0.550 48 L N 0.557 121.938 121.223 0.263 0.000 1.971 48 L HA -0.277 4.062 4.340 -0.002 0.000 0.215 48 L C 2.805 179.893 176.870 0.362 0.000 1.072 48 L CA 1.314 56.338 54.840 0.306 0.000 0.758 48 L CB -0.567 41.696 42.059 0.341 0.000 0.889 48 L HN 0.395 nan 8.230 nan 0.000 0.433 49 A N -0.295 122.781 122.820 0.425 0.000 1.873 49 A HA -0.334 3.985 4.320 -0.002 0.000 0.218 49 A C 2.349 180.063 177.584 0.217 0.000 1.193 49 A CA 2.456 54.717 52.037 0.373 0.000 0.629 49 A CB -0.725 18.501 19.000 0.376 0.000 0.826 49 A HN 0.492 nan 8.150 nan 0.000 0.447 50 M N -0.723 118.998 119.600 0.202 0.000 2.065 50 M HA -0.184 4.295 4.480 -0.002 0.000 0.259 50 M C 2.149 178.531 176.300 0.136 0.000 1.069 50 M CA 2.516 57.905 55.300 0.148 0.000 1.110 50 M CB -0.571 32.116 32.600 0.146 0.000 1.328 50 M HN 0.453 nan 8.290 nan 0.000 0.405 51 T N 0.935 115.594 114.554 0.175 0.000 2.684 51 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 51 T C 1.674 176.440 174.700 0.110 0.000 1.036 51 T CA 1.836 64.029 62.100 0.156 0.000 1.148 51 T CB -0.270 68.708 68.868 0.182 0.000 0.863 51 T HN 0.420 nan 8.240 nan 0.000 0.436 52 K N 0.813 121.281 120.400 0.113 0.000 2.015 52 K HA -0.231 4.088 4.320 -0.002 0.000 0.220 52 K C 2.412 179.039 176.600 0.045 0.000 1.055 52 K CA 2.104 58.432 56.287 0.069 0.000 0.951 52 K CB -0.208 32.317 32.500 0.041 0.000 0.725 52 K HN 0.485 nan 8.250 nan 0.000 0.449 53 E N -0.277 119.950 120.200 0.045 0.000 2.049 53 E HA -0.248 4.100 4.350 -0.002 0.000 0.198 53 E C 2.250 178.870 176.600 0.034 0.000 1.007 53 E CA 1.368 57.788 56.400 0.034 0.000 0.809 53 E CB -0.095 29.629 29.700 0.040 0.000 0.749 53 E HN 0.208 nan 8.360 nan 0.000 0.450 54 R N 0.200 120.725 120.500 0.043 0.000 2.127 54 R HA 0.094 4.433 4.340 -0.002 0.000 0.217 54 R C 0.546 176.865 176.300 0.032 0.000 1.074 54 R CA 0.034 56.154 56.100 0.034 0.000 0.991 54 R CB 0.095 30.413 30.300 0.031 0.000 0.895 54 R HN 0.081 nan 8.270 nan 0.000 0.450 55 L N 1.371 122.620 121.223 0.043 0.000 2.360 55 L HA 0.028 4.366 4.340 -0.002 0.000 0.276 55 L C 0.868 177.773 176.870 0.059 0.000 1.121 55 L CA 0.024 54.887 54.840 0.038 0.000 0.845 55 L CB 1.525 43.610 42.059 0.044 0.000 1.143 55 L HN 0.257 nan 8.230 nan 0.000 0.452 56 S N 0.990 116.733 115.700 0.071 0.000 2.628 56 S HA 0.031 4.500 4.470 -0.002 0.000 0.246 56 S C 0.703 175.370 174.600 0.111 0.000 1.062 56 S CA -0.366 57.877 58.200 0.072 0.000 1.028 56 S CB -0.049 63.174 63.200 0.038 0.000 0.985 56 S HN 0.648 nan 8.310 nan 0.000 0.551 57 H N 4.588 123.705 119.070 0.078 0.000 3.125 57 H HA 0.111 4.665 4.556 -0.002 0.000 0.310 57 H C -1.729 173.706 175.328 0.179 0.000 0.980 57 H CA -0.282 55.861 56.048 0.159 0.000 1.422 57 H CB 1.132 31.061 29.762 0.278 0.000 1.432 57 H HN 0.138 nan 8.280 nan 0.000 0.577 58 P HA -0.102 nan 4.420 nan 0.000 0.219 58 P C 0.634 178.055 177.300 0.202 0.000 1.146 58 P CA 1.464 64.630 63.100 0.110 0.000 0.808 58 P CB 0.242 31.934 31.700 -0.013 0.000 0.779 59 K N -1.776 118.869 120.400 0.409 0.000 2.444 59 K HA 0.124 4.443 4.320 -0.002 0.000 0.193 59 K C 0.059 176.546 176.600 -0.189 0.000 1.024 59 K CA 0.046 56.364 56.287 0.052 0.000 1.077 59 K CB -0.059 32.394 32.500 -0.078 0.000 0.833 59 K HN 0.174 nan 8.250 nan 0.000 0.517 60 F N 1.447 121.406 119.950 0.015 0.000 2.420 60 F HA 0.219 4.745 4.527 -0.001 0.000 0.342 60 F C 0.250 175.999 175.800 -0.085 0.000 1.113 60 F CA -1.117 56.837 58.000 -0.076 0.000 1.059 60 F CB 1.472 40.449 39.000 -0.038 0.000 1.128 60 F HN -0.276 nan 8.300 nan 0.000 0.475 61 V N 2.458 122.340 119.914 -0.054 0.000 2.962 61 V HA 0.708 4.827 4.120 -0.002 0.000 0.313 61 V C -0.523 175.496 176.094 -0.126 0.000 1.099 61 V CA -1.221 61.030 62.300 -0.081 0.000 0.971 61 V CB 1.740 33.460 31.823 -0.172 0.000 1.028 61 V HN 0.708 nan 8.190 nan 0.000 0.430 62 I N 1.517 122.078 120.570 -0.016 0.000 2.488 62 I HA 0.986 5.155 4.170 -0.002 0.000 0.299 62 I C 0.111 176.276 176.117 0.081 0.000 0.984 62 I CA -0.295 61.005 61.300 -0.001 0.000 1.250 62 I CB 1.411 39.438 38.000 0.045 0.000 1.389 62 I HN 1.077 nan 8.210 nan 0.000 0.488 63 A N 4.407 127.254 122.820 0.045 0.000 2.423 63 A HA 0.938 5.257 4.320 -0.002 0.000 0.304 63 A C -0.531 177.099 177.584 0.076 0.000 1.104 63 A CA -0.526 51.598 52.037 0.144 0.000 0.757 63 A CB 1.406 20.472 19.000 0.110 0.000 1.313 63 A HN 1.161 nan 8.150 nan 0.000 0.423 64 A N -0.236 122.651 122.820 0.110 0.000 2.294 64 A HA 0.613 4.932 4.320 -0.002 0.000 0.330 64 A C 0.252 177.767 177.584 -0.115 0.000 1.133 64 A CA -0.469 51.560 52.037 -0.013 0.000 0.836 64 A CB 0.721 19.814 19.000 0.156 0.000 1.190 64 A HN 0.833 nan 8.150 nan 0.000 0.492 65 Q N -0.322 119.280 119.800 -0.330 0.000 2.360 65 Q HA 0.146 4.485 4.340 -0.002 0.000 0.202 65 Q C -0.223 175.687 176.000 -0.151 0.000 0.915 65 Q CA 0.349 56.009 55.803 -0.239 0.000 0.943 65 Q CB 0.172 28.734 28.738 -0.293 0.000 1.064 65 Q HN 0.730 nan 8.270 nan 0.000 0.511 66 N N -1.155 117.497 118.700 -0.080 0.000 3.836 66 N HA 0.542 5.281 4.740 -0.002 0.000 0.229 66 N C -2.219 173.441 175.510 0.250 0.000 1.375 66 N CA 0.072 53.166 53.050 0.074 0.000 0.838 66 N CB 0.899 39.427 38.487 0.068 0.000 1.447 66 N HN -0.034 nan 8.380 nan 0.000 0.458 67 A N 0.095 122.978 122.820 0.106 0.000 2.550 67 A HA 0.545 4.864 4.320 -0.002 0.000 0.295 67 A C -1.512 176.016 177.584 -0.093 0.000 1.001 67 A CA -0.506 51.535 52.037 0.007 0.000 0.660 67 A CB -0.062 18.900 19.000 -0.063 0.000 1.308 67 A HN 0.870 nan 8.150 nan 0.000 0.426 68 I N -1.059 119.424 120.570 -0.144 0.000 2.822 68 I HA 0.814 4.982 4.170 -0.002 0.000 0.312 68 I C 1.163 177.168 176.117 -0.187 0.000 1.011 68 I CA -0.449 60.733 61.300 -0.196 0.000 1.105 68 I CB 1.877 39.700 38.000 -0.296 0.000 1.291 68 I HN 0.863 nan 8.210 nan 0.000 0.474 69 A N 2.357 125.061 122.820 -0.193 0.000 1.898 69 A HA 0.100 4.418 4.320 -0.002 0.000 0.216 69 A C 1.078 178.603 177.584 -0.097 0.000 1.181 69 A CA 1.213 53.163 52.037 -0.144 0.000 0.620 69 A CB -0.219 18.705 19.000 -0.127 0.000 0.819 69 A HN 0.703 nan 8.150 nan 0.000 0.442 70 K N -0.468 119.872 120.400 -0.100 0.000 2.350 70 K HA 0.620 4.938 4.320 -0.002 0.000 0.241 70 K C -0.644 175.996 176.600 0.067 0.000 0.994 70 K CA -0.468 55.817 56.287 -0.003 0.000 0.839 70 K CB 1.617 34.145 32.500 0.048 0.000 1.244 70 K HN 0.182 nan 8.250 nan 0.000 0.443 71 S N -0.634 115.136 115.700 0.117 0.000 2.693 71 S HA 0.852 5.321 4.470 -0.002 0.000 0.276 71 S C 0.315 175.054 174.600 0.231 0.000 1.192 71 S CA 0.035 58.327 58.200 0.153 0.000 0.994 71 S CB 1.457 64.700 63.200 0.071 0.000 1.012 71 S HN 0.872 nan 8.310 nan 0.000 0.550 72 G N -0.185 108.693 108.800 0.131 0.000 2.278 72 G HA2 0.382 4.340 3.960 -0.002 0.000 0.265 72 G HA3 0.382 4.340 3.960 -0.002 0.000 0.265 72 G C -1.244 173.433 174.900 -0.372 0.000 1.329 72 G CA -0.407 44.642 45.100 -0.086 0.000 1.017 72 G HN 1.089 nan 8.290 nan 0.000 0.472 73 A N -0.041 122.308 122.820 -0.787 0.000 2.807 73 A HA 0.718 5.037 4.320 -0.002 0.000 0.307 73 A C -0.828 176.070 177.584 -1.145 0.000 1.532 73 A CA -0.079 51.525 52.037 -0.722 0.000 1.215 73 A CB -1.083 17.640 19.000 -0.462 0.000 1.127 73 A HN 1.219 nan 8.150 nan 0.000 0.543 74 F N 0.747 120.671 119.950 -0.043 0.000 2.872 74 F HA 0.195 4.721 4.527 -0.002 0.000 0.363 74 F C 0.455 176.217 175.800 -0.062 0.000 1.357 74 F CA -0.733 57.237 58.000 -0.049 0.000 1.174 74 F CB 0.285 39.252 39.000 -0.056 0.000 1.860 74 F HN 0.214 nan 8.300 nan 0.000 0.615 75 T N 1.015 115.577 114.554 0.013 0.000 2.867 75 T HA 0.386 4.734 4.350 -0.002 0.000 0.297 75 T C 1.214 175.913 174.700 -0.001 0.000 0.989 75 T CA 1.370 63.462 62.100 -0.012 0.000 1.159 75 T CB 0.760 69.612 68.868 -0.027 0.000 0.928 75 T HN 1.038 nan 8.240 nan 0.000 0.538 76 G N 2.708 111.489 108.800 -0.032 0.000 2.217 76 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.246 76 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.246 76 G C 0.076 174.925 174.900 -0.084 0.000 0.990 76 G CA -0.321 44.750 45.100 -0.048 0.000 0.627 76 G HN 0.615 nan 8.290 nan 0.000 0.522 77 E N -0.275 119.885 120.200 -0.067 0.000 2.280 77 E HA 0.668 5.017 4.350 -0.002 0.000 0.264 77 E C -0.138 176.316 176.600 -0.242 0.000 1.064 77 E CA -0.479 55.844 56.400 -0.129 0.000 0.900 77 E CB 2.068 31.741 29.700 -0.046 0.000 1.123 77 E HN 0.315 nan 8.360 nan 0.000 0.418 78 V N 1.285 120.964 119.914 -0.390 0.000 2.577 78 V HA 0.259 4.377 4.120 -0.002 0.000 0.303 78 V C 0.071 176.001 176.094 -0.273 0.000 1.042 78 V CA -0.764 61.247 62.300 -0.481 0.000 0.872 78 V CB 1.687 32.844 31.823 -1.110 0.000 0.998 78 V HN 0.750 nan 8.190 nan 0.000 0.423 79 S N 4.518 120.122 115.700 -0.160 0.000 2.713 79 S HA 0.629 5.098 4.470 -0.002 0.000 0.283 79 S C 0.956 175.516 174.600 -0.067 0.000 1.161 79 S CA -0.786 57.355 58.200 -0.100 0.000 0.999 79 S CB 1.376 64.550 63.200 -0.044 0.000 1.039 79 S HN 0.490 nan 8.310 nan 0.000 0.548 80 L N 0.607 121.777 121.223 -0.088 0.000 2.017 80 L HA 0.016 4.354 4.340 -0.002 0.000 0.208 80 L C -0.710 176.226 176.870 0.110 0.000 1.073 80 L CA 1.110 55.901 54.840 -0.082 0.000 0.745 80 L CB -1.866 40.078 42.059 -0.193 0.000 0.894 80 L HN 0.501 nan 8.230 nan 0.000 0.432 81 P HA -0.205 nan 4.420 nan 0.000 0.216 81 P C 1.886 179.259 177.300 0.122 0.000 1.153 81 P CA 1.628 64.793 63.100 0.109 0.000 0.858 81 P CB 0.000 31.740 31.700 0.067 0.000 0.789 82 I N -1.338 119.281 120.570 0.081 0.000 2.163 82 I HA -0.255 3.913 4.170 -0.002 0.000 0.243 82 I C 2.365 178.578 176.117 0.160 0.000 1.085 82 I CA 1.522 62.866 61.300 0.073 0.000 1.347 82 I CB -0.660 37.331 38.000 -0.015 0.000 1.044 82 I HN -0.099 nan 8.210 nan 0.000 0.408 83 L N 0.348 121.690 121.223 0.198 0.000 2.056 83 L HA -0.223 4.116 4.340 -0.002 0.000 0.207 83 L C 2.611 179.718 176.870 0.395 0.000 1.078 83 L CA 1.365 56.408 54.840 0.339 0.000 0.749 83 L CB -0.568 41.717 42.059 0.378 0.000 0.901 83 L HN 0.204 nan 8.230 nan 0.000 0.433 84 K N 0.387 121.014 120.400 0.378 0.000 2.057 84 K HA -0.250 4.069 4.320 -0.002 0.000 0.206 84 K C 1.803 178.481 176.600 0.130 0.000 1.050 84 K CA 1.962 58.373 56.287 0.208 0.000 0.935 84 K CB -0.072 32.551 32.500 0.203 0.000 0.715 84 K HN 0.198 nan 8.250 nan 0.000 0.439 85 D N -0.342 120.151 120.400 0.156 0.000 2.149 85 D HA -0.209 4.430 4.640 -0.002 0.000 0.198 85 D C 1.552 177.944 176.300 0.154 0.000 0.990 85 D CA 1.000 55.078 54.000 0.130 0.000 0.839 85 D CB -0.113 40.771 40.800 0.139 0.000 0.948 85 D HN 0.230 nan 8.370 nan 0.000 0.460 86 F N 0.088 120.077 119.950 0.066 0.000 2.699 86 F HA 0.177 4.702 4.527 -0.003 0.000 0.298 86 F C 1.695 177.534 175.800 0.065 0.000 1.154 86 F CA 1.206 59.247 58.000 0.069 0.000 1.457 86 F CB 0.124 39.178 39.000 0.091 0.000 1.106 86 F HN 0.139 nan 8.300 nan 0.000 0.585 87 G N 0.855 109.673 108.800 0.029 0.000 2.171 87 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.238 87 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.238 87 G C -0.447 174.473 174.900 0.033 0.000 1.039 87 G CA 0.133 45.211 45.100 -0.038 0.000 0.759 87 G HN 0.252 nan 8.290 nan 0.000 0.501 88 V N 0.800 120.794 119.914 0.133 0.000 2.370 88 V HA 0.431 4.549 4.120 -0.002 0.000 0.283 88 V C 0.947 177.050 176.094 0.014 0.000 1.023 88 V CA -0.289 62.128 62.300 0.195 0.000 0.857 88 V CB 1.672 33.712 31.823 0.362 0.000 0.985 88 V HN 0.391 nan 8.190 nan 0.000 0.443 89 N N 2.933 121.622 118.700 -0.018 0.000 2.204 89 N HA 0.153 4.891 4.740 -0.002 0.000 0.219 89 N C -0.811 174.663 175.510 -0.059 0.000 1.151 89 N CA -0.128 52.708 53.050 -0.357 0.000 0.867 89 N CB 0.516 38.827 38.487 -0.293 0.000 1.043 89 N HN 0.662 nan 8.380 nan 0.000 0.516 90 W N 0.713 122.118 121.300 0.175 0.000 2.864 90 W HA 0.618 5.277 4.660 -0.002 0.000 0.343 90 W C -0.628 176.068 176.519 0.294 0.000 1.109 90 W CA -0.497 56.983 57.345 0.226 0.000 1.192 90 W CB 1.600 31.116 29.460 0.092 0.000 1.426 90 W HN -0.251 nan 8.180 nan 0.000 0.529 91 I N 2.229 123.069 120.570 0.451 0.000 2.680 91 I HA 0.356 4.524 4.170 -0.002 0.000 0.291 91 I C -1.477 174.734 176.117 0.157 0.000 1.244 91 I CA -0.906 60.529 61.300 0.225 0.000 1.042 91 I CB 1.507 39.529 38.000 0.037 0.000 1.277 91 I HN 0.052 nan 8.210 nan 0.000 0.423 92 V N 7.738 127.710 119.914 0.097 0.000 2.385 92 V HA 0.392 4.511 4.120 -0.002 0.000 0.269 92 V C -0.024 176.093 176.094 0.039 0.000 1.043 92 V CA -0.253 62.093 62.300 0.077 0.000 0.906 92 V CB 0.971 32.829 31.823 0.059 0.000 0.995 92 V HN 0.437 nan 8.190 nan 0.000 0.467 93 L N 3.892 125.134 121.223 0.031 0.000 2.346 93 L HA 0.765 5.104 4.340 -0.002 0.000 0.276 93 L C 0.981 177.863 176.870 0.020 0.000 1.006 93 L CA -0.496 54.347 54.840 0.005 0.000 0.817 93 L CB 1.739 43.773 42.059 -0.041 0.000 1.272 93 L HN 0.851 nan 8.230 nan 0.000 0.421 94 G N 0.756 109.574 108.800 0.029 0.000 2.256 94 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.272 94 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.272 94 G C 0.153 175.067 174.900 0.023 0.000 1.076 94 G CA -0.202 44.909 45.100 0.019 0.000 0.882 94 G HN 0.788 nan 8.290 nan 0.000 0.497 95 H N 0.681 119.732 119.070 -0.031 0.000 2.852 95 H HA 0.261 4.816 4.556 -0.002 0.000 0.362 95 H C 2.130 177.417 175.328 -0.068 0.000 1.122 95 H CA 0.946 56.966 56.048 -0.045 0.000 1.419 95 H CB 0.943 30.688 29.762 -0.029 0.000 1.401 95 H HN 0.387 nan 8.280 nan 0.000 0.609 96 S N 2.840 118.239 115.700 -0.501 0.000 2.387 96 S HA -0.216 4.252 4.470 -0.002 0.000 0.230 96 S C 1.579 176.077 174.600 -0.170 0.000 1.035 96 S CA 1.712 59.727 58.200 -0.307 0.000 1.014 96 S CB -0.202 62.779 63.200 -0.365 0.000 0.836 96 S HN 0.739 nan 8.310 nan 0.000 0.466 97 E N 0.741 120.991 120.200 0.083 0.000 2.208 97 E HA 0.047 4.396 4.350 -0.002 0.000 0.193 97 E C 2.449 178.960 176.600 -0.148 0.000 0.988 97 E CA 0.482 56.791 56.400 -0.152 0.000 0.828 97 E CB -0.023 29.759 29.700 0.136 0.000 0.763 97 E HN 0.470 nan 8.360 nan 0.000 0.478 98 R N 0.219 120.792 120.500 0.122 0.000 2.127 98 R HA 0.069 4.408 4.340 -0.002 0.000 0.217 98 R C 2.117 178.466 176.300 0.083 0.000 1.074 98 R CA 0.549 56.800 56.100 0.253 0.000 0.991 98 R CB 0.051 30.488 30.300 0.228 0.000 0.895 98 R HN 0.010 nan 8.270 nan 0.000 0.450 99 R N 0.325 120.810 120.500 -0.025 0.000 2.115 99 R HA -0.001 4.338 4.340 -0.002 0.000 0.230 99 R C 2.113 178.352 176.300 -0.103 0.000 1.111 99 R CA 1.284 57.353 56.100 -0.052 0.000 0.976 99 R CB -0.165 30.096 30.300 -0.066 0.000 0.870 99 R HN 0.147 nan 8.270 nan 0.000 0.445 100 A N 0.312 122.995 122.820 -0.227 0.000 1.831 100 A HA -0.091 4.228 4.320 -0.002 0.000 0.213 100 A C 1.572 179.017 177.584 -0.233 0.000 1.223 100 A CA 0.908 52.767 52.037 -0.297 0.000 0.604 100 A CB -0.642 18.010 19.000 -0.580 0.000 0.878 100 A HN 0.292 nan 8.150 nan 0.000 0.450 101 Y N -2.272 117.831 120.300 -0.329 0.000 2.475 101 Y HA 0.090 4.639 4.550 -0.002 0.000 0.289 101 Y C 0.907 176.314 175.900 -0.821 0.000 1.121 101 Y CA 0.143 57.833 58.100 -0.683 0.000 1.257 101 Y CB -0.549 37.303 38.460 -1.014 0.000 1.026 101 Y HN 0.421 nan 8.280 nan 0.000 0.555 102 Y N -0.777 119.596 120.300 0.122 0.000 2.706 102 Y HA 0.521 5.070 4.550 -0.002 0.000 0.255 102 Y C 1.460 177.386 175.900 0.042 0.000 1.163 102 Y CA -1.032 57.118 58.100 0.084 0.000 1.174 102 Y CB 0.587 39.097 38.460 0.082 0.000 1.200 102 Y HN 0.109 nan 8.280 nan 0.000 0.544 103 G N 1.050 109.905 108.800 0.092 0.000 2.246 103 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.273 103 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.273 103 G C -0.186 174.743 174.900 0.048 0.000 1.055 103 G CA -0.102 45.033 45.100 0.058 0.000 0.851 103 G HN 0.494 nan 8.290 nan 0.000 0.500 104 E N 1.701 121.927 120.200 0.044 0.000 1.893 104 E HA 0.318 4.667 4.350 -0.002 0.000 0.269 104 E C 1.356 177.956 176.600 -0.000 0.000 1.129 104 E CA 0.256 56.670 56.400 0.024 0.000 0.904 104 E CB 0.267 29.986 29.700 0.033 0.000 1.077 104 E HN 0.573 nan 8.360 nan 0.000 0.407 105 T N 0.123 114.675 114.554 -0.003 0.000 2.680 105 T HA 0.030 4.379 4.350 -0.002 0.000 0.314 105 T C 1.196 175.885 174.700 -0.018 0.000 1.045 105 T CA -0.595 61.499 62.100 -0.010 0.000 1.025 105 T CB 0.747 69.611 68.868 -0.007 0.000 1.000 105 T HN 0.176 nan 8.240 nan 0.000 0.535 106 N N 1.305 119.993 118.700 -0.020 0.000 2.142 106 N HA -0.120 4.618 4.740 -0.002 0.000 0.186 106 N C 2.051 177.545 175.510 -0.028 0.000 1.023 106 N CA 1.471 54.504 53.050 -0.027 0.000 0.852 106 N CB -0.341 38.128 38.487 -0.029 0.000 0.998 106 N HN 0.838 nan 8.380 nan 0.000 0.424 107 E N 1.007 121.194 120.200 -0.021 0.000 2.153 107 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 107 E C 2.089 178.671 176.600 -0.029 0.000 0.988 107 E CA 0.745 57.133 56.400 -0.021 0.000 0.811 107 E CB -0.663 29.030 29.700 -0.013 0.000 0.746 107 E HN 0.414 nan 8.360 nan 0.000 0.466 108 I N 1.276 121.829 120.570 -0.028 0.000 2.202 108 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 108 I C 2.607 178.698 176.117 -0.045 0.000 1.091 108 I CA 0.832 62.110 61.300 -0.036 0.000 1.368 108 I CB -0.201 37.782 38.000 -0.027 0.000 1.058 108 I HN -0.067 nan 8.210 nan 0.000 0.410 109 V N 1.116 121.006 119.914 -0.039 0.000 2.287 109 V HA -0.335 3.784 4.120 -0.002 0.000 0.248 109 V C 2.760 178.818 176.094 -0.060 0.000 1.053 109 V CA 2.069 64.341 62.300 -0.046 0.000 1.027 109 V CB -1.182 30.617 31.823 -0.040 0.000 0.646 109 V HN 0.512 nan 8.190 nan 0.000 0.447 110 A N -0.006 122.781 122.820 -0.055 0.000 1.917 110 A HA -0.303 4.016 4.320 -0.002 0.000 0.219 110 A C 2.000 179.544 177.584 -0.066 0.000 1.182 110 A CA 2.279 54.281 52.037 -0.059 0.000 0.633 110 A CB -0.677 18.299 19.000 -0.041 0.000 0.819 110 A HN 0.585 nan 8.150 nan 0.000 0.448 111 D N -0.439 119.925 120.400 -0.060 0.000 2.117 111 D HA -0.094 4.544 4.640 -0.002 0.000 0.198 111 D C 1.952 178.203 176.300 -0.082 0.000 0.982 111 D CA 1.289 55.251 54.000 -0.063 0.000 0.828 111 D CB -0.266 40.500 40.800 -0.057 0.000 0.967 111 D HN 0.508 nan 8.370 nan 0.000 0.464 112 K N 0.508 120.854 120.400 -0.089 0.000 2.057 112 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 112 K C 2.238 178.765 176.600 -0.121 0.000 1.050 112 K CA 0.529 56.751 56.287 -0.109 0.000 0.935 112 K CB -0.041 32.399 32.500 -0.100 0.000 0.715 112 K HN -0.012 nan 8.250 nan 0.000 0.439 113 V N 1.557 121.403 119.914 -0.113 0.000 2.261 113 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 113 V C 2.416 178.430 176.094 -0.132 0.000 1.047 113 V CA 2.057 64.278 62.300 -0.131 0.000 1.015 113 V CB -0.765 30.973 31.823 -0.142 0.000 0.642 113 V HN 0.350 nan 8.190 nan 0.000 0.446 114 A N 0.146 122.897 122.820 -0.116 0.000 1.917 114 A HA -0.222 4.096 4.320 -0.002 0.000 0.219 114 A C 2.419 179.956 177.584 -0.078 0.000 1.182 114 A CA 2.477 54.456 52.037 -0.096 0.000 0.633 114 A CB -0.905 18.051 19.000 -0.072 0.000 0.819 114 A HN 0.617 nan 8.150 nan 0.000 0.448 115 A N -0.521 122.250 122.820 -0.082 0.000 1.933 115 A HA 0.181 4.500 4.320 -0.002 0.000 0.218 115 A C 2.466 180.007 177.584 -0.072 0.000 1.175 115 A CA 2.097 54.090 52.037 -0.074 0.000 0.628 115 A CB -0.862 18.080 19.000 -0.096 0.000 0.814 115 A HN 1.039 nan 8.150 nan 0.000 0.444 116 A N -0.727 122.025 122.820 -0.114 0.000 1.872 116 A HA 0.076 4.394 4.320 -0.002 0.000 0.214 116 A C 2.181 179.785 177.584 0.034 0.000 1.187 116 A CA 1.490 53.452 52.037 -0.126 0.000 0.614 116 A CB -0.937 17.913 19.000 -0.249 0.000 0.826 116 A HN 0.355 nan 8.150 nan 0.000 0.442 117 V N 0.103 119.995 119.914 -0.037 0.000 2.392 117 V HA -0.276 3.843 4.120 -0.002 0.000 0.249 117 V C 2.991 179.079 176.094 -0.010 0.000 1.059 117 V CA 1.969 64.243 62.300 -0.042 0.000 1.051 117 V CB -1.052 30.702 31.823 -0.115 0.000 0.658 117 V HN 0.609 nan 8.190 nan 0.000 0.455 118 A N -1.544 121.272 122.820 -0.006 0.000 1.969 118 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 118 A C 2.386 179.995 177.584 0.041 0.000 1.169 118 A CA 1.846 53.887 52.037 0.007 0.000 0.635 118 A CB -0.417 18.580 19.000 -0.005 0.000 0.810 118 A HN 0.446 nan 8.150 nan 0.000 0.445 119 S N -2.019 113.741 115.700 0.100 0.000 2.593 119 S HA 0.351 4.820 4.470 -0.002 0.000 0.217 119 S C 1.258 175.938 174.600 0.134 0.000 0.966 119 S CA 1.065 59.362 58.200 0.163 0.000 0.914 119 S CB -0.186 63.174 63.200 0.267 0.000 0.776 119 S HN 1.623 nan 8.310 nan 0.000 0.523 120 G N 0.356 109.207 108.800 0.085 0.000 2.159 120 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.227 120 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.227 120 G C -0.000 174.815 174.900 -0.141 0.000 0.986 120 G CA -0.283 44.791 45.100 -0.044 0.000 0.651 120 G HN 0.407 nan 8.290 nan 0.000 0.523 121 F N 0.655 120.528 119.950 -0.128 0.000 2.406 121 F HA 0.682 5.208 4.527 -0.002 0.000 0.327 121 F C 1.188 176.793 175.800 -0.324 0.000 1.153 121 F CA -0.402 57.481 58.000 -0.195 0.000 1.218 121 F CB 0.575 39.493 39.000 -0.137 0.000 1.215 121 F HN -0.089 nan 8.300 nan 0.000 0.570 122 M N 2.731 122.083 119.600 -0.413 0.000 2.080 122 M HA 0.300 4.779 4.480 -0.002 0.000 0.350 122 M C -0.997 174.987 176.300 -0.527 0.000 1.173 122 M CA -0.507 54.324 55.300 -0.783 0.000 1.052 122 M CB 0.890 32.317 32.600 -1.955 0.000 1.577 122 M HN 0.131 nan 8.290 nan 0.000 0.455 123 V N 5.525 125.271 119.914 -0.280 0.000 2.398 123 V HA 0.471 4.590 4.120 -0.002 0.000 0.286 123 V C 0.287 176.376 176.094 -0.008 0.000 1.026 123 V CA -0.565 61.679 62.300 -0.093 0.000 0.868 123 V CB 1.814 33.577 31.823 -0.099 0.000 0.982 123 V HN 0.655 nan 8.190 nan 0.000 0.443 124 I N 4.630 125.267 120.570 0.111 0.000 2.313 124 I HA 0.474 4.643 4.170 -0.002 0.000 0.286 124 I C 0.630 176.792 176.117 0.075 0.000 1.091 124 I CA -0.152 61.235 61.300 0.145 0.000 1.216 124 I CB 0.993 39.133 38.000 0.235 0.000 1.434 124 I HN 0.719 nan 8.210 nan 0.000 0.487 125 A N 6.002 128.840 122.820 0.031 0.000 2.289 125 A HA 0.482 4.801 4.320 -0.002 0.000 0.298 125 A C -0.244 177.344 177.584 0.007 0.000 1.208 125 A CA -0.333 51.704 52.037 -0.000 0.000 0.845 125 A CB 0.344 19.319 19.000 -0.042 0.000 1.125 125 A HN 0.740 nan 8.150 nan 0.000 0.517 126 C N 3.203 122.497 119.300 -0.009 0.000 2.330 126 C HA 0.706 5.165 4.460 -0.002 0.000 0.344 126 C C 0.390 175.341 174.990 -0.065 0.000 1.273 126 C CA -0.371 58.619 59.018 -0.048 0.000 1.879 126 C CB -1.034 26.652 27.740 -0.090 0.000 2.376 126 C HN 0.764 nan 8.230 nan 0.000 0.534 127 I N 0.605 121.137 120.570 -0.063 0.000 2.969 127 I HA 1.024 5.193 4.170 -0.002 0.000 0.307 127 I C -0.234 175.842 176.117 -0.068 0.000 1.149 127 I CA -0.417 60.858 61.300 -0.041 0.000 1.008 127 I CB 2.362 40.367 38.000 0.009 0.000 1.232 127 I HN 0.844 nan 8.210 nan 0.000 0.435 128 G N 2.790 111.570 108.800 -0.034 0.000 2.368 128 G HA2 0.328 4.287 3.960 -0.002 0.000 0.301 128 G HA3 0.328 4.287 3.960 -0.002 0.000 0.301 128 G C -1.938 172.973 174.900 0.018 0.000 1.640 128 G CA -0.676 44.384 45.100 -0.066 0.000 0.941 128 G HN 1.004 nan 8.290 nan 0.000 0.695 129 E N 0.464 120.762 120.200 0.163 0.000 2.222 129 E HA 0.687 5.036 4.350 -0.002 0.000 0.272 129 E C 0.454 177.199 176.600 0.242 0.000 0.982 129 E CA -0.177 56.330 56.400 0.179 0.000 0.842 129 E CB 1.506 31.317 29.700 0.185 0.000 1.144 129 E HN 0.782 nan 8.360 nan 0.000 0.397 130 T N 0.020 114.667 114.554 0.156 0.000 2.816 130 T HA 0.130 4.478 4.350 -0.002 0.000 0.282 130 T C 1.279 176.107 174.700 0.213 0.000 0.993 130 T CA -0.737 61.459 62.100 0.159 0.000 0.994 130 T CB 0.720 69.632 68.868 0.073 0.000 1.025 130 T HN 0.398 nan 8.240 nan 0.000 0.529 131 L N 1.000 122.351 121.223 0.214 0.000 2.042 131 L HA -0.084 4.254 4.340 -0.002 0.000 0.210 131 L C 2.628 179.551 176.870 0.089 0.000 1.076 131 L CA 1.909 56.863 54.840 0.190 0.000 0.749 131 L CB -1.362 40.792 42.059 0.158 0.000 0.893 131 L HN 0.711 nan 8.230 nan 0.000 0.432 132 Q N 0.013 119.855 119.800 0.069 0.000 2.002 132 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 132 Q C 2.167 178.182 176.000 0.024 0.000 0.988 132 Q CA 2.245 58.071 55.803 0.039 0.000 0.843 132 Q CB -0.587 28.171 28.738 0.032 0.000 0.908 132 Q HN 0.598 nan 8.270 nan 0.000 0.420 133 E N 0.166 120.385 120.200 0.031 0.000 2.058 133 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 133 E C 2.116 178.710 176.600 -0.010 0.000 0.997 133 E CA 1.086 57.497 56.400 0.017 0.000 0.801 133 E CB -0.167 29.554 29.700 0.035 0.000 0.746 133 E HN 0.258 nan 8.360 nan 0.000 0.450 134 R N 1.289 121.775 120.500 -0.024 0.000 2.070 134 R HA -0.189 4.150 4.340 -0.002 0.000 0.232 134 R C 2.112 178.345 176.300 -0.111 0.000 1.138 134 R CA 1.767 57.789 56.100 -0.131 0.000 0.936 134 R CB -0.103 29.998 30.300 -0.331 0.000 0.839 134 R HN 0.124 nan 8.270 nan 0.000 0.429 135 E N 0.415 120.573 120.200 -0.071 0.000 2.108 135 E HA -0.206 4.143 4.350 -0.002 0.000 0.203 135 E C 1.495 178.071 176.600 -0.039 0.000 1.022 135 E CA 1.955 58.325 56.400 -0.049 0.000 0.823 135 E CB -0.153 29.539 29.700 -0.014 0.000 0.744 135 E HN 0.501 nan 8.360 nan 0.000 0.456 136 S N -0.381 115.303 115.700 -0.027 0.000 2.851 136 S HA 0.182 4.651 4.470 -0.002 0.000 0.227 136 S C 1.226 175.810 174.600 -0.027 0.000 0.958 136 S CA 0.289 58.476 58.200 -0.020 0.000 0.990 136 S CB 0.026 63.220 63.200 -0.010 0.000 0.790 136 S HN 0.422 nan 8.310 nan 0.000 0.509 137 G N 2.607 111.381 108.800 -0.042 0.000 2.225 137 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.267 137 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.267 137 G C 0.451 175.330 174.900 -0.034 0.000 1.024 137 G CA 0.389 45.464 45.100 -0.043 0.000 0.784 137 G HN 0.848 nan 8.290 nan 0.000 0.507 138 R N -1.400 119.080 120.500 -0.033 0.000 2.613 138 R HA 0.379 4.718 4.340 -0.002 0.000 0.361 138 R C 1.382 177.673 176.300 -0.014 0.000 1.072 138 R CA 0.499 56.587 56.100 -0.019 0.000 1.089 138 R CB -0.122 30.173 30.300 -0.009 0.000 1.343 138 R HN 0.121 nan 8.270 nan 0.000 0.571 139 T N 1.559 116.095 114.554 -0.029 0.000 2.588 139 T HA -0.166 4.183 4.350 -0.002 0.000 0.261 139 T C 2.098 176.799 174.700 0.002 0.000 1.069 139 T CA 2.219 64.311 62.100 -0.014 0.000 1.172 139 T CB -0.301 68.534 68.868 -0.055 0.000 0.863 139 T HN 0.485 nan 8.240 nan 0.000 0.408 140 A N 1.098 123.910 122.820 -0.012 0.000 1.884 140 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 140 A C 2.591 180.171 177.584 -0.007 0.000 1.197 140 A CA 2.230 54.263 52.037 -0.008 0.000 0.637 140 A CB -1.360 17.639 19.000 -0.002 0.000 0.827 140 A HN 0.372 nan 8.150 nan 0.000 0.450 141 V N -0.480 119.432 119.914 -0.003 0.000 2.282 141 V HA -0.295 3.824 4.120 -0.002 0.000 0.249 141 V C 2.515 178.601 176.094 -0.014 0.000 1.057 141 V CA 2.213 64.511 62.300 -0.003 0.000 1.032 141 V CB -1.181 30.643 31.823 0.001 0.000 0.645 141 V HN 0.391 nan 8.190 nan 0.000 0.447 142 V N 0.604 120.514 119.914 -0.006 0.000 2.229 142 V HA -0.206 3.912 4.120 -0.002 0.000 0.243 142 V C 2.578 178.660 176.094 -0.021 0.000 1.042 142 V CA 2.100 64.397 62.300 -0.006 0.000 1.000 142 V CB -0.705 31.128 31.823 0.017 0.000 0.637 142 V HN 0.519 nan 8.190 nan 0.000 0.446 143 V N -0.303 119.612 119.914 0.001 0.000 2.278 143 V HA -0.312 3.806 4.120 -0.002 0.000 0.251 143 V C 2.274 178.286 176.094 -0.137 0.000 1.062 143 V CA 2.439 64.729 62.300 -0.017 0.000 1.038 143 V CB -1.291 30.561 31.823 0.048 0.000 0.646 143 V HN 0.491 nan 8.190 nan 0.000 0.447 144 L N 0.378 121.499 121.223 -0.171 0.000 2.127 144 L HA -0.141 4.198 4.340 -0.002 0.000 0.211 144 L C 2.784 179.451 176.870 -0.339 0.000 1.089 144 L CA 2.103 56.733 54.840 -0.350 0.000 0.757 144 L CB -1.534 40.401 42.059 -0.207 0.000 0.899 144 L HN 0.388 nan 8.230 nan 0.000 0.434 145 T N -0.859 113.596 114.554 -0.165 0.000 2.777 145 T HA -0.173 4.176 4.350 -0.002 0.000 0.266 145 T C 1.914 176.534 174.700 -0.134 0.000 1.040 145 T CA 1.159 63.189 62.100 -0.116 0.000 1.141 145 T CB -0.153 68.683 68.868 -0.054 0.000 0.868 145 T HN 0.380 nan 8.240 nan 0.000 0.444 146 Q N 0.378 120.103 119.800 -0.125 0.000 1.985 146 Q HA -0.110 4.229 4.340 -0.002 0.000 0.207 146 Q C 2.361 178.269 176.000 -0.154 0.000 0.996 146 Q CA 1.642 57.379 55.803 -0.109 0.000 0.851 146 Q CB -0.463 28.233 28.738 -0.071 0.000 0.921 146 Q HN 0.381 nan 8.270 nan 0.000 0.418 147 I N 0.557 120.977 120.570 -0.250 0.000 2.264 147 I HA -0.307 3.862 4.170 -0.002 0.000 0.248 147 I C 2.081 177.954 176.117 -0.406 0.000 1.111 147 I CA 1.510 62.614 61.300 -0.325 0.000 1.382 147 I CB -0.261 37.463 38.000 -0.460 0.000 1.060 147 I HN 0.216 nan 8.210 nan 0.000 0.418 148 A N 0.237 122.746 122.820 -0.519 0.000 1.873 148 A HA -0.099 4.219 4.320 -0.002 0.000 0.215 148 A C 2.509 180.089 177.584 -0.006 0.000 1.186 148 A CA 1.643 53.540 52.037 -0.233 0.000 0.616 148 A CB -1.302 17.655 19.000 -0.071 0.000 0.823 148 A HN 0.515 nan 8.150 nan 0.000 0.442 149 A N -0.116 122.678 122.820 -0.043 0.000 1.917 149 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 149 A C 2.140 179.722 177.584 -0.003 0.000 1.182 149 A CA 1.757 53.787 52.037 -0.011 0.000 0.633 149 A CB -0.621 18.361 19.000 -0.030 0.000 0.819 149 A HN 0.518 nan 8.150 nan 0.000 0.448 150 I N -0.681 119.875 120.570 -0.023 0.000 2.286 150 I HA -0.218 3.950 4.170 -0.002 0.000 0.245 150 I C 2.964 179.085 176.117 0.007 0.000 1.104 150 I CA 0.878 62.154 61.300 -0.040 0.000 1.397 150 I CB -0.294 37.660 38.000 -0.076 0.000 1.072 150 I HN 0.360 nan 8.210 nan 0.000 0.417 151 A N 1.842 124.760 122.820 0.162 0.000 1.940 151 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 151 A C 2.318 180.081 177.584 0.299 0.000 1.176 151 A CA 2.096 54.393 52.037 0.434 0.000 0.631 151 A CB -0.624 18.794 19.000 0.697 0.000 0.814 151 A HN 0.507 nan 8.150 nan 0.000 0.446 152 K N -0.027 120.488 120.400 0.192 0.000 2.009 152 K HA -0.183 4.135 4.320 -0.002 0.000 0.210 152 K C 1.521 178.179 176.600 0.098 0.000 1.049 152 K CA 1.655 58.028 56.287 0.143 0.000 0.929 152 K CB -0.435 32.129 32.500 0.106 0.000 0.714 152 K HN 0.377 nan 8.250 nan 0.000 0.440 153 K N 0.834 121.264 120.400 0.050 0.000 2.504 153 K HA 0.098 4.417 4.320 -0.002 0.000 0.195 153 K C 0.578 177.177 176.600 -0.001 0.000 1.036 153 K CA 0.296 56.591 56.287 0.013 0.000 0.984 153 K CB -0.145 32.344 32.500 -0.019 0.000 0.788 153 K HN 0.207 nan 8.250 nan 0.000 0.488 154 L N 1.418 122.651 121.223 0.017 0.000 2.325 154 L HA 0.243 4.582 4.340 -0.002 0.000 0.279 154 L C 0.083 177.034 176.870 0.134 0.000 1.054 154 L CA -0.695 54.137 54.840 -0.014 0.000 0.804 154 L CB 1.226 43.121 42.059 -0.273 0.000 1.200 154 L HN -0.121 nan 8.230 nan 0.000 0.436 155 K N 1.108 121.573 120.400 0.107 0.000 2.090 155 K HA 0.203 4.521 4.320 -0.002 0.000 0.249 155 K C 0.653 177.422 176.600 0.282 0.000 0.995 155 K CA -0.674 55.706 56.287 0.154 0.000 0.914 155 K CB 1.579 34.133 32.500 0.089 0.000 1.057 155 K HN 0.389 nan 8.250 nan 0.000 0.462 156 K N 1.255 121.803 120.400 0.247 0.000 2.063 156 K HA -0.208 4.110 4.320 -0.002 0.000 0.208 156 K C 1.723 178.496 176.600 0.289 0.000 1.048 156 K CA 1.811 58.263 56.287 0.275 0.000 0.928 156 K CB -0.180 32.375 32.500 0.092 0.000 0.713 156 K HN 0.693 nan 8.250 nan 0.000 0.442 157 A N 1.180 124.100 122.820 0.166 0.000 2.125 157 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 157 A C 1.331 178.989 177.584 0.123 0.000 1.156 157 A CA 1.773 53.883 52.037 0.123 0.000 0.671 157 A CB -0.333 18.709 19.000 0.070 0.000 0.794 157 A HN 0.400 nan 8.150 nan 0.000 0.459 158 D N -1.231 119.243 120.400 0.123 0.000 2.269 158 D HA -0.117 4.522 4.640 -0.002 0.000 0.208 158 D C 1.247 177.512 176.300 -0.059 0.000 0.963 158 D CA 0.600 54.597 54.000 -0.004 0.000 0.864 158 D CB -0.359 40.383 40.800 -0.097 0.000 0.936 158 D HN 0.736 nan 8.370 nan 0.000 0.505 159 W N 1.853 123.158 121.300 0.008 0.000 2.424 159 W HA -0.039 4.620 4.660 -0.002 0.000 0.264 159 W C 2.342 178.861 176.519 0.001 0.000 1.229 159 W CA 0.836 58.188 57.345 0.012 0.000 1.208 159 W CB -0.423 29.053 29.460 0.026 0.000 1.127 159 W HN -0.051 nan 8.180 nan 0.000 0.588 160 A N -0.084 122.828 122.820 0.153 0.000 2.121 160 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 160 A C 1.939 179.529 177.584 0.011 0.000 1.154 160 A CA 1.045 53.133 52.037 0.084 0.000 0.679 160 A CB -0.280 18.754 19.000 0.057 0.000 0.795 160 A HN 0.152 nan 8.150 nan 0.000 0.458 161 K N -0.625 119.751 120.400 -0.040 0.000 2.367 161 K HA 0.214 4.533 4.320 -0.002 0.000 0.194 161 K C -0.342 176.165 176.600 -0.155 0.000 1.027 161 K CA 0.155 56.369 56.287 -0.122 0.000 1.075 161 K CB 0.554 32.978 32.500 -0.127 0.000 0.845 161 K HN 0.268 nan 8.250 nan 0.000 0.529 162 V N 2.213 122.069 119.914 -0.098 0.000 2.427 162 V HA 0.211 4.330 4.120 -0.002 0.000 0.286 162 V C -0.187 175.928 176.094 0.035 0.000 1.034 162 V CA -0.696 61.552 62.300 -0.087 0.000 0.893 162 V CB 1.906 33.589 31.823 -0.234 0.000 0.982 162 V HN -0.201 nan 8.190 nan 0.000 0.452 163 V N 5.998 125.935 119.914 0.038 0.000 2.495 163 V HA 0.506 4.625 4.120 -0.002 0.000 0.298 163 V C -0.276 175.876 176.094 0.096 0.000 1.031 163 V CA -0.678 61.689 62.300 0.111 0.000 0.871 163 V CB 1.893 33.821 31.823 0.175 0.000 0.988 163 V HN 0.553 nan 8.190 nan 0.000 0.432 164 I N 3.647 124.283 120.570 0.110 0.000 2.353 164 I HA 0.637 4.806 4.170 -0.002 0.000 0.293 164 I C 0.456 176.617 176.117 0.074 0.000 0.992 164 I CA -0.410 60.940 61.300 0.084 0.000 1.268 164 I CB 1.487 39.542 38.000 0.091 0.000 1.387 164 I HN 0.723 nan 8.210 nan 0.000 0.478 165 A N 6.922 129.780 122.820 0.062 0.000 2.291 165 A HA 0.421 4.740 4.320 -0.002 0.000 0.311 165 A C -1.089 176.520 177.584 0.041 0.000 1.224 165 A CA -0.514 51.562 52.037 0.065 0.000 0.821 165 A CB 0.386 19.414 19.000 0.046 0.000 1.172 165 A HN 0.571 nan 8.150 nan 0.000 0.494 166 Y N 2.395 122.677 120.300 -0.030 0.000 2.383 166 Y HA 0.436 4.985 4.550 -0.002 0.000 0.344 166 Y C -0.084 175.834 175.900 0.030 0.000 0.986 166 Y CA -0.413 57.680 58.100 -0.012 0.000 1.175 166 Y CB 0.655 39.100 38.460 -0.025 0.000 1.152 166 Y HN 0.682 nan 8.280 nan 0.000 0.511 167 E N 8.883 128.613 120.200 -0.784 0.000 2.115 167 E HA 0.231 4.580 4.350 -0.002 0.000 0.282 167 E C -2.534 173.486 176.600 -0.967 0.000 0.987 167 E CA -2.336 53.601 56.400 -0.771 0.000 0.797 167 E CB 0.940 30.337 29.700 -0.506 0.000 1.086 167 E HN 0.465 nan 8.360 nan 0.000 0.397 168 P HA 0.019 nan 4.420 nan 0.000 0.256 168 P C 0.716 177.574 177.300 -0.737 0.000 1.689 168 P CA -0.028 62.650 63.100 -0.702 0.000 1.124 168 P CB 0.512 31.733 31.700 -0.799 0.000 1.766 169 V N 2.869 122.577 119.914 -0.343 0.000 2.490 169 V HA -0.170 3.949 4.120 -0.002 0.000 0.250 169 V C 2.214 178.241 176.094 -0.111 0.000 1.061 169 V CA 1.518 63.698 62.300 -0.201 0.000 1.064 169 V CB -1.349 30.415 31.823 -0.098 0.000 0.670 169 V HN 0.574 nan 8.190 nan 0.000 0.461 170 W N 0.866 122.159 121.300 -0.013 0.000 2.538 170 W HA 0.071 4.730 4.660 -0.002 0.000 0.254 170 W C 1.587 178.122 176.519 0.028 0.000 1.249 170 W CA 0.913 58.269 57.345 0.017 0.000 1.253 170 W CB -0.651 28.835 29.460 0.043 0.000 1.130 170 W HN 0.333 nan 8.180 nan 0.000 0.618 171 A N 0.300 122.852 122.820 -0.447 0.000 2.431 171 A HA 0.369 4.687 4.320 -0.002 0.000 0.239 171 A C 0.368 177.809 177.584 -0.238 0.000 1.230 171 A CA -0.250 51.534 52.037 -0.421 0.000 0.928 171 A CB -0.206 18.224 19.000 -0.950 0.000 1.006 171 A HN 0.148 nan 8.150 nan 0.000 0.520 172 I N 0.091 120.540 120.570 -0.202 0.000 2.328 172 I HA 0.480 4.649 4.170 -0.002 0.000 0.287 172 I C 1.279 177.364 176.117 -0.054 0.000 1.012 172 I CA 0.447 61.670 61.300 -0.129 0.000 1.195 172 I CB 1.404 39.309 38.000 -0.159 0.000 1.350 172 I HN 0.351 nan 8.210 nan 0.000 0.464 173 G N 3.629 112.415 108.800 -0.024 0.000 2.184 173 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.264 173 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.264 173 G C 0.875 175.786 174.900 0.019 0.000 0.975 173 G CA 0.869 45.973 45.100 0.006 0.000 0.642 173 G HN 0.652 nan 8.290 nan 0.000 0.536 174 T N -3.569 110.997 114.554 0.021 0.000 3.040 174 T HA 0.458 4.807 4.350 -0.002 0.000 0.252 174 T C 2.463 177.194 174.700 0.052 0.000 1.064 174 T CA 1.924 64.051 62.100 0.046 0.000 1.110 174 T CB 0.481 69.395 68.868 0.077 0.000 0.921 174 T HN 2.134 nan 8.240 nan 0.000 0.480 175 G N 1.573 110.399 108.800 0.044 0.000 2.313 175 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.215 175 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.215 175 G C 0.136 175.075 174.900 0.065 0.000 1.023 175 G CA -0.204 44.925 45.100 0.049 0.000 0.626 175 G HN 0.594 nan 8.290 nan 0.000 0.503 176 K N 0.933 121.390 120.400 0.096 0.000 2.336 176 K HA 0.482 4.800 4.320 -0.002 0.000 0.262 176 K C 0.439 177.107 176.600 0.114 0.000 0.992 176 K CA 0.189 56.564 56.287 0.147 0.000 0.927 176 K CB 1.405 34.066 32.500 0.267 0.000 0.956 176 K HN 0.472 nan 8.250 nan 0.000 0.495 177 V N 0.121 120.129 119.914 0.156 0.000 2.628 177 V HA 0.605 4.724 4.120 -0.002 0.000 0.306 177 V C -0.219 175.992 176.094 0.194 0.000 1.045 177 V CA -1.247 61.125 62.300 0.121 0.000 0.905 177 V CB 1.705 33.588 31.823 0.100 0.000 0.997 177 V HN 0.807 nan 8.190 nan 0.000 0.436 178 A N 2.318 125.212 122.820 0.124 0.000 2.304 178 A HA 0.774 5.093 4.320 -0.002 0.000 0.314 178 A C 0.217 177.894 177.584 0.156 0.000 1.187 178 A CA -0.426 51.738 52.037 0.211 0.000 0.810 178 A CB 0.991 20.016 19.000 0.041 0.000 1.183 178 A HN 1.024 nan 8.150 nan 0.000 0.487 179 T N 0.780 115.431 114.554 0.162 0.000 2.913 179 T HA 0.453 4.802 4.350 -0.002 0.000 0.287 179 T C -1.940 172.773 174.700 0.022 0.000 1.008 179 T CA -1.612 60.534 62.100 0.077 0.000 1.067 179 T CB 0.964 69.874 68.868 0.069 0.000 0.996 179 T HN 0.258 nan 8.240 nan 0.000 0.513 180 P HA -0.125 nan 4.420 nan 0.000 0.220 180 P C 1.187 178.437 177.300 -0.085 0.000 1.144 180 P CA 1.050 64.088 63.100 -0.103 0.000 0.800 180 P CB -0.012 31.638 31.700 -0.084 0.000 0.772 181 Q N -0.921 118.861 119.800 -0.030 0.000 2.245 181 Q HA -0.075 4.263 4.340 -0.002 0.000 0.201 181 Q C 2.136 178.136 176.000 0.001 0.000 0.955 181 Q CA 1.177 56.967 55.803 -0.021 0.000 0.870 181 Q CB -0.763 27.971 28.738 -0.007 0.000 0.945 181 Q HN 0.413 nan 8.270 nan 0.000 0.461 182 Q N -0.015 119.817 119.800 0.053 0.000 2.137 182 Q HA 0.063 4.402 4.340 -0.002 0.000 0.198 182 Q C 2.051 178.150 176.000 0.165 0.000 0.960 182 Q CA 0.966 56.851 55.803 0.137 0.000 0.847 182 Q CB -0.149 28.760 28.738 0.285 0.000 0.915 182 Q HN 0.434 nan 8.270 nan 0.000 0.448 183 A N 1.275 124.140 122.820 0.075 0.000 1.845 183 A HA -0.299 4.020 4.320 -0.002 0.000 0.215 183 A C 2.091 179.630 177.584 -0.076 0.000 1.195 183 A CA 1.879 53.910 52.037 -0.011 0.000 0.616 183 A CB -0.732 17.980 19.000 -0.479 0.000 0.832 183 A HN 0.315 nan 8.150 nan 0.000 0.443 184 Q N 0.212 119.930 119.800 -0.137 0.000 2.135 184 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 184 Q C 1.728 177.712 176.000 -0.027 0.000 0.981 184 Q CA 2.404 58.147 55.803 -0.100 0.000 0.856 184 Q CB -0.534 28.133 28.738 -0.118 0.000 0.902 184 Q HN 0.744 nan 8.270 nan 0.000 0.425 185 E N -0.216 119.970 120.200 -0.023 0.000 2.070 185 E HA -0.261 4.088 4.350 -0.002 0.000 0.197 185 E C 1.894 178.464 176.600 -0.048 0.000 1.004 185 E CA 1.360 57.745 56.400 -0.026 0.000 0.805 185 E CB -0.324 29.363 29.700 -0.021 0.000 0.744 185 E HN 0.561 nan 8.360 nan 0.000 0.451 186 A N 0.836 123.599 122.820 -0.096 0.000 1.873 186 A HA -0.195 4.124 4.320 -0.002 0.000 0.215 186 A C 1.858 179.324 177.584 -0.197 0.000 1.186 186 A CA 1.351 53.233 52.037 -0.257 0.000 0.616 186 A CB -0.798 17.818 19.000 -0.640 0.000 0.823 186 A HN 0.318 nan 8.150 nan 0.000 0.442 187 H N -0.653 118.281 119.070 -0.227 0.000 2.319 187 H HA -0.145 4.410 4.556 -0.002 0.000 0.299 187 H C 2.482 177.772 175.328 -0.064 0.000 1.092 187 H CA 1.318 57.300 56.048 -0.110 0.000 1.302 187 H CB -0.038 29.694 29.762 -0.052 0.000 1.373 187 H HN 0.554 nan 8.280 nan 0.000 0.497 188 A N 1.004 123.853 122.820 0.049 0.000 2.015 188 A HA -0.095 4.223 4.320 -0.002 0.000 0.219 188 A C 2.387 179.977 177.584 0.009 0.000 1.163 188 A CA 0.944 52.992 52.037 0.019 0.000 0.646 188 A CB -0.451 18.552 19.000 0.005 0.000 0.806 188 A HN 0.363 nan 8.150 nan 0.000 0.448 189 L N -1.211 120.007 121.223 -0.009 0.000 2.313 189 L HA 0.121 4.460 4.340 -0.002 0.000 0.214 189 L C 1.926 178.821 176.870 0.042 0.000 1.119 189 L CA 1.263 56.108 54.840 0.008 0.000 0.809 189 L CB -0.209 41.839 42.059 -0.018 0.000 0.933 189 L HN 0.317 nan 8.230 nan 0.000 0.449 190 I N -0.517 120.056 120.570 0.005 0.000 2.233 190 I HA -0.167 4.001 4.170 -0.002 0.000 0.243 190 I C 2.732 178.913 176.117 0.106 0.000 1.093 190 I CA 1.044 62.367 61.300 0.038 0.000 1.380 190 I CB -0.317 37.668 38.000 -0.024 0.000 1.067 190 I HN 0.203 nan 8.210 nan 0.000 0.413 191 R N 0.621 121.154 120.500 0.055 0.000 2.103 191 R HA -0.186 4.153 4.340 -0.002 0.000 0.242 191 R C 2.468 178.795 176.300 0.046 0.000 1.142 191 R CA 1.900 58.027 56.100 0.045 0.000 0.960 191 R CB -0.157 30.156 30.300 0.021 0.000 0.858 191 R HN 0.263 nan 8.270 nan 0.000 0.439 192 S N -0.014 115.719 115.700 0.055 0.000 2.369 192 S HA -0.249 4.220 4.470 -0.002 0.000 0.225 192 S C 1.254 175.884 174.600 0.050 0.000 1.043 192 S CA 1.708 59.932 58.200 0.041 0.000 1.074 192 S CB -0.591 62.639 63.200 0.051 0.000 0.962 192 S HN 0.565 nan 8.310 nan 0.000 0.433 193 W N 2.023 123.290 121.300 -0.057 0.000 2.317 193 W HA -0.219 4.440 4.660 -0.002 0.000 0.318 193 W C 2.134 178.596 176.519 -0.096 0.000 1.227 193 W CA 1.666 58.976 57.345 -0.057 0.000 1.269 193 W CB -0.601 28.840 29.460 -0.032 0.000 1.155 193 W HN 0.035 nan 8.180 nan 0.000 0.484 194 V N -0.324 119.697 119.914 0.178 0.000 2.295 194 V HA -0.337 3.782 4.120 -0.002 0.000 0.246 194 V C 2.399 178.330 176.094 -0.272 0.000 1.049 194 V CA 2.127 64.367 62.300 -0.101 0.000 1.024 194 V CB -1.548 30.216 31.823 -0.097 0.000 0.648 194 V HN 0.293 nan 8.190 nan 0.000 0.447 195 S N -0.432 115.165 115.700 -0.171 0.000 2.372 195 S HA -0.281 4.188 4.470 -0.002 0.000 0.227 195 S C 2.342 176.811 174.600 -0.218 0.000 1.044 195 S CA 2.376 60.477 58.200 -0.166 0.000 1.050 195 S CB -0.408 62.729 63.200 -0.105 0.000 0.901 195 S HN 0.657 nan 8.310 nan 0.000 0.447 196 S N 0.021 115.562 115.700 -0.265 0.000 2.357 196 S HA 0.036 4.505 4.470 -0.002 0.000 0.221 196 S C 1.875 176.243 174.600 -0.387 0.000 1.031 196 S CA 0.903 58.925 58.200 -0.296 0.000 0.982 196 S CB -0.226 62.808 63.200 -0.275 0.000 0.853 196 S HN 0.524 nan 8.310 nan 0.000 0.458 197 K N 0.036 120.067 120.400 -0.615 0.000 2.168 197 K HA 0.194 4.513 4.320 -0.002 0.000 0.201 197 K C 1.880 178.208 176.600 -0.453 0.000 1.049 197 K CA 0.607 56.512 56.287 -0.637 0.000 0.974 197 K CB -0.034 31.803 32.500 -1.105 0.000 0.792 197 K HN 0.369 nan 8.250 nan 0.000 0.463 198 I N 0.009 120.290 120.570 -0.481 0.000 2.628 198 I HA 0.122 4.291 4.170 -0.002 0.000 0.255 198 I C 1.013 176.948 176.117 -0.304 0.000 1.119 198 I CA 0.642 61.700 61.300 -0.403 0.000 1.448 198 I CB -0.642 36.959 38.000 -0.665 0.000 1.133 198 I HN 0.175 nan 8.210 nan 0.000 0.438 199 G N -0.004 108.625 108.800 -0.286 0.000 2.351 199 G HA2 0.256 4.215 3.960 -0.002 0.000 0.472 199 G HA3 0.256 4.215 3.960 -0.002 0.000 0.472 199 G C 0.473 175.272 174.900 -0.168 0.000 1.570 199 G CA -0.220 44.762 45.100 -0.197 0.000 0.921 199 G HN 0.222 nan 8.290 nan 0.000 0.674 200 A N 1.109 123.855 122.820 -0.124 0.000 1.948 200 A HA -0.060 4.259 4.320 -0.002 0.000 0.220 200 A C 2.231 179.769 177.584 -0.076 0.000 1.177 200 A CA 2.753 54.734 52.037 -0.093 0.000 0.636 200 A CB -0.493 18.464 19.000 -0.072 0.000 0.815 200 A HN 1.286 nan 8.150 nan 0.000 0.449 201 D N 0.007 120.364 120.400 -0.071 0.000 2.117 201 D HA -0.118 4.521 4.640 -0.002 0.000 0.197 201 D C 1.835 178.105 176.300 -0.049 0.000 0.987 201 D CA 1.671 55.642 54.000 -0.049 0.000 0.829 201 D CB -1.041 39.736 40.800 -0.038 0.000 0.961 201 D HN 0.252 nan 8.370 nan 0.000 0.460 202 V N 1.806 121.667 119.914 -0.087 0.000 2.237 202 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 202 V C 2.984 179.027 176.094 -0.086 0.000 1.046 202 V CA 1.978 64.217 62.300 -0.101 0.000 1.007 202 V CB -1.184 30.493 31.823 -0.243 0.000 0.638 202 V HN 0.404 nan 8.190 nan 0.000 0.445 203 A N 0.733 123.480 122.820 -0.122 0.000 1.894 203 A HA -0.319 4.000 4.320 -0.002 0.000 0.220 203 A C 2.428 179.995 177.584 -0.029 0.000 1.237 203 A CA 2.763 54.752 52.037 -0.079 0.000 0.660 203 A CB -1.621 17.328 19.000 -0.085 0.000 0.835 203 A HN 0.607 nan 8.150 nan 0.000 0.461 204 G N -1.238 107.546 108.800 -0.026 0.000 2.450 204 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.220 204 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.220 204 G C 1.405 176.314 174.900 0.014 0.000 1.130 204 G CA 1.103 46.199 45.100 -0.007 0.000 0.760 204 G HN 0.723 nan 8.290 nan 0.000 0.557 205 E N -0.818 119.396 120.200 0.022 0.000 2.318 205 E HA 0.144 4.493 4.350 -0.002 0.000 0.193 205 E C 0.509 177.151 176.600 0.070 0.000 0.998 205 E CA -0.592 55.835 56.400 0.045 0.000 0.859 205 E CB 0.201 29.931 29.700 0.049 0.000 0.812 205 E HN 0.309 nan 8.360 nan 0.000 0.492 206 L N 2.015 123.282 121.223 0.072 0.000 2.455 206 L HA 0.067 4.406 4.340 -0.002 0.000 0.272 206 L C -0.250 176.681 176.870 0.102 0.000 1.174 206 L CA 0.152 55.059 54.840 0.112 0.000 0.869 206 L CB 0.408 42.538 42.059 0.117 0.000 1.130 206 L HN -0.253 nan 8.230 nan 0.000 0.474 207 R N 5.450 126.022 120.500 0.121 0.000 2.216 207 R HA 0.466 4.805 4.340 -0.002 0.000 0.332 207 R C -0.853 175.512 176.300 0.108 0.000 1.056 207 R CA 0.107 56.276 56.100 0.115 0.000 0.901 207 R CB 0.322 30.703 30.300 0.134 0.000 1.039 207 R HN 0.600 nan 8.270 nan 0.000 0.456 208 I N 5.845 126.469 120.570 0.090 0.000 2.371 208 I HA 0.225 4.393 4.170 -0.002 0.000 0.282 208 I C -0.374 175.826 176.117 0.138 0.000 1.031 208 I CA -0.452 60.868 61.300 0.034 0.000 1.180 208 I CB 0.668 38.606 38.000 -0.102 0.000 1.336 208 I HN 0.303 nan 8.210 nan 0.000 0.467 209 L N 5.736 127.050 121.223 0.151 0.000 2.326 209 L HA 0.269 4.608 4.340 -0.002 0.000 0.278 209 L C -0.239 176.889 176.870 0.429 0.000 1.092 209 L CA -0.747 54.227 54.840 0.223 0.000 0.810 209 L CB 0.350 42.499 42.059 0.151 0.000 1.153 209 L HN 0.437 nan 8.230 nan 0.000 0.439 210 Y N 1.944 122.442 120.300 0.330 0.000 2.537 210 Y HA 0.232 4.780 4.550 -0.002 0.000 0.339 210 Y C 1.018 177.105 175.900 0.311 0.000 1.066 210 Y CA -0.627 57.709 58.100 0.394 0.000 1.357 210 Y CB 1.107 39.709 38.460 0.237 0.000 1.175 210 Y HN 0.624 nan 8.280 nan 0.000 0.525 211 G N 4.127 112.794 108.800 -0.221 0.000 3.434 211 G HA2 0.322 4.281 3.960 -0.002 0.000 0.258 211 G HA3 0.322 4.281 3.960 -0.002 0.000 0.258 211 G C 0.543 175.133 174.900 -0.517 0.000 1.128 211 G CA 0.226 45.156 45.100 -0.282 0.000 0.792 211 G HN 0.967 nan 8.290 nan 0.000 0.539 212 G N -0.116 108.028 108.800 -1.094 0.000 2.736 212 G HA2 0.399 4.358 3.960 -0.002 0.000 0.229 212 G HA3 0.399 4.358 3.960 -0.002 0.000 0.229 212 G C -0.095 174.563 174.900 -0.404 0.000 1.380 212 G CA -0.324 44.318 45.100 -0.763 0.000 1.040 212 G HN 0.087 nan 8.290 nan 0.000 0.568 213 S N -0.349 115.260 115.700 -0.151 0.000 2.465 213 S HA 0.294 4.763 4.470 -0.002 0.000 0.307 213 S C -0.186 174.488 174.600 0.124 0.000 1.187 213 S CA -0.148 58.052 58.200 0.000 0.000 1.141 213 S CB -0.088 63.115 63.200 0.005 0.000 1.108 213 S HN 0.716 nan 8.310 nan 0.000 0.525 214 V N 5.535 125.492 119.914 0.071 0.000 2.656 214 V HA 0.840 4.959 4.120 -0.002 0.000 0.307 214 V C -0.847 175.226 176.094 -0.034 0.000 1.051 214 V CA -0.742 61.572 62.300 0.024 0.000 0.893 214 V CB 2.067 33.867 31.823 -0.037 0.000 0.999 214 V HN 0.978 nan 8.190 nan 0.000 0.426 215 N N 3.471 122.128 118.700 -0.071 0.000 2.972 215 N HA 0.565 5.303 4.740 -0.002 0.000 0.262 215 N C 0.735 176.195 175.510 -0.085 0.000 1.478 215 N CA -0.237 52.785 53.050 -0.046 0.000 0.841 215 N CB 1.173 39.657 38.487 -0.006 0.000 1.512 215 N HN 0.597 nan 8.380 nan 0.000 0.548 216 G N -0.480 108.292 108.800 -0.047 0.000 2.462 216 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 216 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 216 G C 0.887 175.759 174.900 -0.046 0.000 1.121 216 G CA 0.759 45.828 45.100 -0.052 0.000 0.758 216 G HN 0.566 nan 8.290 nan 0.000 0.559 217 K N 0.797 121.179 120.400 -0.029 0.000 2.044 217 K HA -0.056 4.263 4.320 -0.002 0.000 0.204 217 K C 2.222 178.812 176.600 -0.018 0.000 1.049 217 K CA 1.299 57.576 56.287 -0.017 0.000 0.945 217 K CB -0.087 32.410 32.500 -0.005 0.000 0.724 217 K HN 0.427 nan 8.250 nan 0.000 0.440 218 N N 0.593 119.278 118.700 -0.025 0.000 2.356 218 N HA 0.034 4.773 4.740 -0.002 0.000 0.178 218 N C 1.505 177.003 175.510 -0.021 0.000 1.075 218 N CA 0.819 53.864 53.050 -0.010 0.000 0.889 218 N CB -0.029 38.466 38.487 0.013 0.000 0.999 218 N HN 0.030 nan 8.380 nan 0.000 0.464 219 A N 1.530 124.281 122.820 -0.114 0.000 1.933 219 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 219 A C 2.337 179.978 177.584 0.095 0.000 1.175 219 A CA 1.054 52.962 52.037 -0.215 0.000 0.628 219 A CB -0.596 18.020 19.000 -0.641 0.000 0.814 219 A HN 0.284 nan 8.150 nan 0.000 0.444 220 R N -0.634 119.902 120.500 0.061 0.000 2.083 220 R HA -0.141 4.197 4.340 -0.002 0.000 0.237 220 R C 2.630 179.021 176.300 0.152 0.000 1.137 220 R CA 2.149 58.321 56.100 0.119 0.000 0.951 220 R CB -0.806 29.523 30.300 0.049 0.000 0.851 220 R HN 0.791 nan 8.270 nan 0.000 0.434 221 T N -0.275 114.333 114.554 0.091 0.000 2.674 221 T HA -0.139 4.210 4.350 -0.002 0.000 0.265 221 T C 2.001 176.737 174.700 0.061 0.000 1.039 221 T CA 1.197 63.333 62.100 0.060 0.000 1.150 221 T CB -0.483 68.401 68.868 0.027 0.000 0.864 221 T HN 0.127 nan 8.240 nan 0.000 0.427 222 L N -0.707 120.575 121.223 0.099 0.000 2.042 222 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 222 L C 2.691 179.611 176.870 0.084 0.000 1.076 222 L CA 1.757 56.641 54.840 0.073 0.000 0.749 222 L CB -0.741 41.469 42.059 0.252 0.000 0.893 222 L HN 0.235 nan 8.230 nan 0.000 0.432 223 Y N 0.666 121.072 120.300 0.177 0.000 2.333 223 Y HA -0.278 4.271 4.550 -0.002 0.000 0.290 223 Y C 2.615 178.520 175.900 0.009 0.000 1.144 223 Y CA 1.414 59.569 58.100 0.093 0.000 1.228 223 Y CB -0.207 38.368 38.460 0.192 0.000 0.985 223 Y HN 0.260 nan 8.280 nan 0.000 0.542 224 Q N -0.230 119.558 119.800 -0.019 0.000 2.135 224 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 224 Q C 0.491 176.409 176.000 -0.138 0.000 0.981 224 Q CA 0.842 56.611 55.803 -0.057 0.000 0.856 224 Q CB -0.206 28.523 28.738 -0.015 0.000 0.902 224 Q HN 0.381 nan 8.270 nan 0.000 0.425 225 Q N 0.957 120.660 119.800 -0.162 0.000 2.283 225 Q HA -0.107 4.231 4.340 -0.002 0.000 0.301 225 Q C 0.756 176.634 176.000 -0.203 0.000 1.063 225 Q CA 0.420 56.120 55.803 -0.172 0.000 0.952 225 Q CB 0.405 29.034 28.738 -0.182 0.000 1.166 225 Q HN 0.328 nan 8.270 nan 0.000 0.381 226 R N 3.079 123.497 120.500 -0.138 0.000 2.134 226 R HA -0.201 4.138 4.340 -0.002 0.000 0.248 226 R C 0.081 176.316 176.300 -0.108 0.000 1.143 226 R CA 2.127 58.159 56.100 -0.113 0.000 0.957 226 R CB 0.243 30.503 30.300 -0.068 0.000 0.867 226 R HN 0.618 nan 8.270 nan 0.000 0.441 227 D N 0.288 120.640 120.400 -0.079 0.000 2.463 227 D HA 0.091 4.730 4.640 -0.002 0.000 0.224 227 D C -0.673 175.668 176.300 0.070 0.000 1.174 227 D CA -0.007 53.995 54.000 0.003 0.000 0.829 227 D CB 1.024 41.865 40.800 0.067 0.000 0.993 227 D HN 0.021 nan 8.370 nan 0.000 0.497 228 V N 1.763 121.589 119.914 -0.146 0.000 2.334 228 V HA 0.136 4.255 4.120 -0.002 0.000 0.267 228 V C 0.391 176.305 176.094 -0.301 0.000 1.040 228 V CA -0.491 61.678 62.300 -0.218 0.000 0.866 228 V CB 0.771 32.345 31.823 -0.415 0.000 1.019 228 V HN 0.035 nan 8.190 nan 0.000 0.468 229 N N 3.985 122.654 118.700 -0.052 0.000 2.380 229 N HA 0.541 5.280 4.740 -0.002 0.000 0.255 229 N C 0.504 176.090 175.510 0.127 0.000 1.158 229 N CA 0.308 53.395 53.050 0.062 0.000 0.878 229 N CB 0.976 39.515 38.487 0.087 0.000 1.138 229 N HN 0.937 nan 8.380 nan 0.000 0.509 230 G N 0.038 108.819 108.800 -0.032 0.000 2.331 230 G HA2 0.053 4.012 3.960 -0.002 0.000 0.402 230 G HA3 0.053 4.012 3.960 -0.002 0.000 0.402 230 G C -1.777 172.739 174.900 -0.639 0.000 1.275 230 G CA -1.098 43.839 45.100 -0.272 0.000 1.003 230 G HN 0.074 nan 8.290 nan 0.000 0.500 231 F N -1.128 118.944 119.950 0.204 0.000 2.601 231 F HA 0.696 5.221 4.527 -0.002 0.000 0.309 231 F C -0.174 175.714 175.800 0.147 0.000 1.089 231 F CA -0.816 57.303 58.000 0.199 0.000 0.940 231 F CB 2.280 41.395 39.000 0.191 0.000 1.273 231 F HN 0.483 nan 8.300 nan 0.000 0.450 232 L N 3.846 125.242 121.223 0.288 0.000 2.297 232 L HA 0.677 5.015 4.340 -0.002 0.000 0.277 232 L C -1.147 175.820 176.870 0.161 0.000 1.040 232 L CA -0.382 54.567 54.840 0.182 0.000 0.867 232 L CB 0.592 42.721 42.059 0.117 0.000 1.244 232 L HN 0.411 nan 8.230 nan 0.000 0.433 233 V N 4.894 124.920 119.914 0.187 0.000 2.439 233 V HA 0.628 4.746 4.120 -0.002 0.000 0.282 233 V C 0.879 177.026 176.094 0.089 0.000 1.039 233 V CA 0.136 62.531 62.300 0.158 0.000 0.913 233 V CB 0.803 32.788 31.823 0.269 0.000 0.983 233 V HN 0.793 nan 8.190 nan 0.000 0.460 234 G N 2.914 111.762 108.800 0.079 0.000 2.600 234 G HA2 0.282 4.241 3.960 -0.002 0.000 0.225 234 G HA3 0.282 4.241 3.960 -0.002 0.000 0.225 234 G C 1.340 176.285 174.900 0.076 0.000 1.623 234 G CA 0.619 45.762 45.100 0.071 0.000 0.903 234 G HN 0.897 nan 8.290 nan 0.000 0.574 235 G N 1.228 110.062 108.800 0.057 0.000 2.628 235 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.217 235 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.217 235 G C 2.010 176.948 174.900 0.064 0.000 1.240 235 G CA 2.188 47.317 45.100 0.047 0.000 0.792 235 G HN 0.922 nan 8.290 nan 0.000 0.593 236 A N 0.537 123.409 122.820 0.086 0.000 2.225 236 A HA 0.091 4.410 4.320 -0.002 0.000 0.215 236 A C 2.572 180.279 177.584 0.206 0.000 1.164 236 A CA 2.262 54.377 52.037 0.129 0.000 0.710 236 A CB -0.514 18.560 19.000 0.123 0.000 0.780 236 A HN 0.814 nan 8.150 nan 0.000 0.473 237 S N -0.950 114.837 115.700 0.144 0.000 2.446 237 S HA 0.044 4.513 4.470 -0.002 0.000 0.225 237 S C 1.307 176.037 174.600 0.217 0.000 1.016 237 S CA 0.521 58.751 58.200 0.051 0.000 0.943 237 S CB -0.203 62.959 63.200 -0.064 0.000 0.786 237 S HN 0.238 nan 8.310 nan 0.000 0.508 238 L N 1.133 122.401 121.223 0.075 0.000 2.645 238 L HA 0.454 4.793 4.340 -0.002 0.000 0.235 238 L C 0.147 176.977 176.870 -0.066 0.000 1.150 238 L CA 0.866 55.625 54.840 -0.134 0.000 0.911 238 L CB -1.505 40.442 42.059 -0.186 0.000 1.077 238 L HN 0.349 nan 8.230 nan 0.000 0.438 239 K N -0.964 119.483 120.400 0.079 0.000 2.443 239 K HA 0.390 4.709 4.320 -0.002 0.000 0.251 239 K C -1.707 175.006 176.600 0.188 0.000 0.972 239 K CA -1.618 54.719 56.287 0.082 0.000 0.833 239 K CB 1.709 34.256 32.500 0.079 0.000 1.317 239 K HN -0.412 nan 8.250 nan 0.000 0.441 240 P HA -0.222 nan 4.420 nan 0.000 0.221 240 P C 0.247 177.674 177.300 0.212 0.000 1.145 240 P CA 1.214 64.409 63.100 0.159 0.000 0.795 240 P CB 0.115 31.858 31.700 0.071 0.000 0.775 241 E N -1.758 118.548 120.200 0.178 0.000 2.516 241 E HA -0.137 4.212 4.350 -0.002 0.000 0.199 241 E C 1.521 178.234 176.600 0.187 0.000 1.069 241 E CA 0.020 56.505 56.400 0.142 0.000 0.876 241 E CB -1.031 28.721 29.700 0.085 0.000 0.843 241 E HN 0.152 nan 8.360 nan 0.000 0.530 242 F N 1.713 121.751 119.950 0.147 0.000 2.269 242 F HA -0.135 4.391 4.527 -0.002 0.000 0.301 242 F C 1.814 177.646 175.800 0.053 0.000 1.082 242 F CA 0.868 58.936 58.000 0.113 0.000 1.360 242 F CB -0.022 39.105 39.000 0.212 0.000 1.041 242 F HN -0.115 nan 8.300 nan 0.000 0.512 243 V N 0.415 120.389 119.914 0.100 0.000 2.407 243 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 243 V C 2.014 178.052 176.094 -0.093 0.000 1.055 243 V CA 2.185 64.478 62.300 -0.012 0.000 1.049 243 V CB -0.668 31.242 31.823 0.146 0.000 0.662 243 V HN 0.284 nan 8.190 nan 0.000 0.455 244 D N -0.009 120.354 120.400 -0.062 0.000 2.178 244 D HA -0.084 4.554 4.640 -0.002 0.000 0.202 244 D C 2.064 178.263 176.300 -0.168 0.000 0.974 244 D CA 1.158 55.106 54.000 -0.087 0.000 0.841 244 D CB -0.105 40.667 40.800 -0.048 0.000 0.953 244 D HN 0.420 nan 8.370 nan 0.000 0.478 245 I N 0.914 121.335 120.570 -0.248 0.000 2.179 245 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 245 I C 2.410 178.310 176.117 -0.361 0.000 1.088 245 I CA 0.878 61.962 61.300 -0.360 0.000 1.357 245 I CB -0.273 37.510 38.000 -0.362 0.000 1.051 245 I HN -0.066 nan 8.210 nan 0.000 0.409 246 I N 0.552 120.817 120.570 -0.507 0.000 2.226 246 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 246 I C 2.490 178.509 176.117 -0.164 0.000 1.100 246 I CA 1.368 62.443 61.300 -0.374 0.000 1.374 246 I CB -0.392 37.343 38.000 -0.442 0.000 1.057 246 I HN 0.090 nan 8.210 nan 0.000 0.413 247 K N 1.224 121.533 120.400 -0.151 0.000 2.097 247 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 247 K C 2.109 178.584 176.600 -0.209 0.000 1.049 247 K CA 1.428 57.633 56.287 -0.137 0.000 0.933 247 K CB -0.493 31.948 32.500 -0.099 0.000 0.717 247 K HN 0.321 nan 8.250 nan 0.000 0.442 248 A N 0.334 123.048 122.820 -0.177 0.000 2.178 248 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 248 A C 1.701 179.108 177.584 -0.295 0.000 1.157 248 A CA 1.825 53.774 52.037 -0.146 0.000 0.689 248 A CB -0.950 18.000 19.000 -0.085 0.000 0.787 248 A HN 0.450 nan 8.150 nan 0.000 0.465 249 T N -2.571 111.711 114.554 -0.453 0.000 3.324 249 T HA 0.389 4.737 4.350 -0.002 0.000 0.250 249 T C 0.193 174.507 174.700 -0.643 0.000 1.059 249 T CA 0.239 61.784 62.100 -0.926 0.000 0.951 249 T CB -0.392 68.156 68.868 -0.532 0.000 1.030 249 T HN 0.538 nan 8.240 nan 0.000 0.576 250 Q N 0.000 119.466 119.800 -0.557 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.511 55.803 -0.487 0.000 1.022 250 Q CB 0.000 28.582 28.738 -0.261 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481