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 2v5l_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 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 K N 0.545 120.950 120.400 0.009 0.000 2.340 3 K HA 0.731 5.050 4.320 -0.001 0.000 0.244 3 K C -2.682 173.944 176.600 0.043 0.000 0.973 3 K CA -2.109 54.188 56.287 0.016 0.000 0.828 3 K CB 1.413 33.919 32.500 0.010 0.000 1.226 3 K HN 0.524 nan 8.250 nan 0.000 0.437 4 P HA 0.019 nan 4.420 nan 0.000 0.275 4 P C -0.911 176.440 177.300 0.085 0.000 1.266 4 P CA -0.529 62.611 63.100 0.065 0.000 0.793 4 P CB 0.404 32.148 31.700 0.072 0.000 1.074 5 Q N 0.875 120.723 119.800 0.080 0.000 2.315 5 Q HA 0.071 4.411 4.340 -0.001 0.000 0.289 5 Q C -2.083 173.969 176.000 0.086 0.000 1.044 5 Q CA -1.042 54.807 55.803 0.078 0.000 0.920 5 Q CB -0.024 28.752 28.738 0.062 0.000 1.214 5 Q HN 0.230 nan 8.270 nan 0.000 0.392 6 P HA 0.332 nan 4.420 nan 0.000 0.278 6 P C -0.867 176.425 177.300 -0.014 0.000 1.266 6 P CA -0.169 62.965 63.100 0.057 0.000 0.807 6 P CB 0.746 32.450 31.700 0.008 0.000 1.094 7 I N -0.161 120.391 120.570 -0.030 0.000 2.569 7 I HA 0.543 4.712 4.170 -0.001 0.000 0.290 7 I C -0.697 175.378 176.117 -0.069 0.000 1.088 7 I CA -0.857 60.405 61.300 -0.063 0.000 1.047 7 I CB 2.189 40.199 38.000 0.017 0.000 1.237 7 I HN 0.239 nan 8.210 nan 0.000 0.421 8 A N 5.133 127.884 122.820 -0.115 0.000 2.323 8 A HA 0.877 5.196 4.320 -0.001 0.000 0.305 8 A C -0.548 177.083 177.584 0.080 0.000 1.275 8 A CA -0.443 51.574 52.037 -0.032 0.000 0.804 8 A CB 0.849 19.693 19.000 -0.259 0.000 1.152 8 A HN 0.731 nan 8.150 nan 0.000 0.487 9 A N 1.939 124.871 122.820 0.187 0.000 2.318 9 A HA 0.784 5.103 4.320 -0.001 0.000 0.324 9 A C 0.233 177.911 177.584 0.156 0.000 1.170 9 A CA -0.011 52.095 52.037 0.116 0.000 0.810 9 A CB 0.993 20.009 19.000 0.028 0.000 1.198 9 A HN 1.968 nan 8.150 nan 0.000 0.484 10 A N 2.781 125.541 122.820 -0.100 0.000 2.294 10 A HA 0.525 4.845 4.320 -0.001 0.000 0.316 10 A C -0.063 177.307 177.584 -0.356 0.000 1.359 10 A CA -0.536 51.258 52.037 -0.404 0.000 0.956 10 A CB -0.319 18.126 19.000 -0.925 0.000 1.155 10 A HN 0.758 nan 8.150 nan 0.000 0.544 11 N N 3.001 121.627 118.700 -0.124 0.000 2.527 11 N HA 0.171 4.910 4.740 -0.001 0.000 0.236 11 N C 0.107 175.661 175.510 0.075 0.000 0.999 11 N CA -0.668 52.338 53.050 -0.073 0.000 0.935 11 N CB 0.201 38.681 38.487 -0.012 0.000 1.132 11 N HN 0.655 nan 8.380 nan 0.000 0.511 12 W N 3.520 124.765 121.300 -0.092 0.000 2.905 12 W HA 0.166 4.826 4.660 -0.001 0.000 0.251 12 W C 1.013 177.483 176.519 -0.082 0.000 1.305 12 W CA -0.235 57.061 57.345 -0.081 0.000 1.465 12 W CB -0.495 28.931 29.460 -0.058 0.000 1.122 12 W HN 0.533 nan 8.180 nan 0.000 0.659 13 K N -0.995 119.465 120.400 0.100 0.000 1.898 13 K HA -0.353 3.966 4.320 -0.001 0.000 0.256 13 K C 0.289 176.891 176.600 0.003 0.000 1.652 13 K CA 1.412 57.692 56.287 -0.012 0.000 0.589 13 K CB -1.683 30.807 32.500 -0.017 0.000 0.785 13 K HN 0.037 nan 8.250 nan 0.000 0.824 14 C N 3.836 123.134 119.300 -0.004 0.000 2.560 14 C HA 0.309 4.768 4.460 -0.001 0.000 0.506 14 C C -0.665 174.327 174.990 0.002 0.000 1.116 14 C CA -0.338 58.675 59.018 -0.007 0.000 1.425 14 C CB -2.225 25.512 27.740 -0.005 0.000 1.543 14 C HN 0.362 nan 8.230 nan 0.000 0.586 15 N N 1.054 119.761 118.700 0.013 0.000 2.610 15 N HA 0.741 5.480 4.740 -0.001 0.000 0.264 15 N C -0.568 174.927 175.510 -0.025 0.000 1.348 15 N CA 0.226 53.262 53.050 -0.024 0.000 0.819 15 N CB 2.026 40.465 38.487 -0.079 0.000 1.521 15 N HN 0.720 nan 8.380 nan 0.000 0.497 16 G N -0.080 108.669 108.800 -0.084 0.000 2.528 16 G HA2 0.207 4.166 3.960 -0.001 0.000 0.681 16 G HA3 0.207 4.166 3.960 -0.001 0.000 0.681 16 G C -1.189 173.646 174.900 -0.109 0.000 1.340 16 G CA -0.399 44.583 45.100 -0.198 0.000 0.855 16 G HN 0.864 nan 8.290 nan 0.000 0.649 17 S N 0.142 115.696 115.700 -0.244 0.000 2.599 17 S HA 0.639 5.109 4.470 -0.001 0.000 0.287 17 S C 0.965 175.396 174.600 -0.281 0.000 1.105 17 S CA -0.090 57.998 58.200 -0.186 0.000 0.899 17 S CB 2.198 65.329 63.200 -0.115 0.000 1.100 17 S HN 0.825 nan 8.310 nan 0.000 0.482 18 Q N 0.338 120.029 119.800 -0.182 0.000 2.112 18 Q HA -0.234 4.105 4.340 -0.001 0.000 0.206 18 Q C 2.009 177.912 176.000 -0.162 0.000 0.987 18 Q CA 1.989 57.692 55.803 -0.166 0.000 0.858 18 Q CB -0.197 28.500 28.738 -0.067 0.000 0.905 18 Q HN 0.801 nan 8.270 nan 0.000 0.420 19 Q N -0.120 119.597 119.800 -0.140 0.000 2.062 19 Q HA -0.127 4.212 4.340 -0.001 0.000 0.196 19 Q C 2.301 178.204 176.000 -0.161 0.000 0.967 19 Q CA 1.562 57.290 55.803 -0.124 0.000 0.832 19 Q CB 0.114 28.796 28.738 -0.094 0.000 0.899 19 Q HN 0.423 nan 8.270 nan 0.000 0.442 20 S N 0.819 116.403 115.700 -0.194 0.000 2.356 20 S HA -0.143 4.326 4.470 -0.001 0.000 0.223 20 S C 2.054 176.472 174.600 -0.303 0.000 1.032 20 S CA 1.026 59.085 58.200 -0.235 0.000 1.005 20 S CB -0.731 62.322 63.200 -0.244 0.000 0.867 20 S HN 0.372 nan 8.310 nan 0.000 0.449 21 L N 1.340 122.344 121.223 -0.365 0.000 2.093 21 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 21 L C 2.908 179.626 176.870 -0.254 0.000 1.085 21 L CA 1.264 55.852 54.840 -0.419 0.000 0.755 21 L CB -0.939 40.820 42.059 -0.500 0.000 0.904 21 L HN 0.366 nan 8.230 nan 0.000 0.435 22 S N -0.253 115.331 115.700 -0.195 0.000 2.359 22 S HA -0.213 4.256 4.470 -0.001 0.000 0.224 22 S C 1.841 176.354 174.600 -0.145 0.000 1.035 22 S CA 1.383 59.504 58.200 -0.132 0.000 1.018 22 S CB -0.163 62.976 63.200 -0.101 0.000 0.876 22 S HN 0.442 nan 8.310 nan 0.000 0.448 23 E N 0.328 120.429 120.200 -0.165 0.000 2.072 23 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 23 E C 2.118 178.585 176.600 -0.222 0.000 0.985 23 E CA 0.835 57.138 56.400 -0.161 0.000 0.801 23 E CB -0.216 29.396 29.700 -0.147 0.000 0.750 23 E HN 0.234 nan 8.360 nan 0.000 0.452 24 L N 1.214 122.256 121.223 -0.303 0.000 2.017 24 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 24 L C 2.062 178.530 176.870 -0.671 0.000 1.073 24 L CA 1.530 56.090 54.840 -0.466 0.000 0.745 24 L CB -0.313 41.454 42.059 -0.486 0.000 0.894 24 L HN 0.114 nan 8.230 nan 0.000 0.432 25 I N -0.508 119.815 120.570 -0.412 0.000 2.361 25 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 25 I C 1.911 177.926 176.117 -0.170 0.000 1.133 25 I CA 1.080 62.222 61.300 -0.263 0.000 1.413 25 I CB -0.462 37.505 38.000 -0.056 0.000 1.073 25 I HN 0.289 nan 8.210 nan 0.000 0.424 26 D N 0.736 121.048 120.400 -0.148 0.000 2.117 26 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 26 D C 2.229 178.504 176.300 -0.042 0.000 0.987 26 D CA 0.946 54.902 54.000 -0.073 0.000 0.829 26 D CB -0.261 40.504 40.800 -0.060 0.000 0.961 26 D HN 0.257 nan 8.370 nan 0.000 0.460 27 L N 0.097 121.262 121.223 -0.098 0.000 1.990 27 L HA -0.239 4.100 4.340 -0.001 0.000 0.213 27 L C 2.276 179.242 176.870 0.160 0.000 1.072 27 L CA 1.405 56.242 54.840 -0.004 0.000 0.755 27 L CB -0.251 41.763 42.059 -0.076 0.000 0.889 27 L HN -0.037 nan 8.230 nan 0.000 0.432 28 F N 0.497 120.418 119.950 -0.048 0.000 2.095 28 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 28 F C 2.515 178.220 175.800 -0.158 0.000 1.104 28 F CA 1.140 59.035 58.000 -0.176 0.000 1.232 28 F CB -1.573 37.159 39.000 -0.447 0.000 0.987 28 F HN 0.252 nan 8.300 nan 0.000 0.475 29 N N -0.239 118.525 118.700 0.106 0.000 2.348 29 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 29 N C 1.639 177.263 175.510 0.191 0.000 1.019 29 N CA 1.060 54.189 53.050 0.132 0.000 0.880 29 N CB -0.393 38.130 38.487 0.060 0.000 0.965 29 N HN 0.087 nan 8.380 nan 0.000 0.437 30 S N -0.803 114.989 115.700 0.154 0.000 2.556 30 S HA 0.122 4.591 4.470 -0.001 0.000 0.216 30 S C 0.437 175.134 174.600 0.162 0.000 0.970 30 S CA -0.033 58.246 58.200 0.131 0.000 0.912 30 S CB 0.462 63.712 63.200 0.083 0.000 0.790 30 S HN 0.181 nan 8.310 nan 0.000 0.504 31 T N 1.892 116.575 114.554 0.214 0.000 2.882 31 T HA 0.289 4.638 4.350 -0.001 0.000 0.287 31 T C 0.035 174.875 174.700 0.233 0.000 0.992 31 T CA -0.120 62.090 62.100 0.183 0.000 1.076 31 T CB 1.462 70.425 68.868 0.159 0.000 0.961 31 T HN -0.075 nan 8.240 nan 0.000 0.490 32 S N 2.130 117.930 115.700 0.167 0.000 2.439 32 S HA 0.451 4.920 4.470 -0.001 0.000 0.282 32 S C -0.195 174.490 174.600 0.142 0.000 1.170 32 S CA -0.575 57.725 58.200 0.167 0.000 1.054 32 S CB -0.297 62.968 63.200 0.107 0.000 0.956 32 S HN 0.460 nan 8.310 nan 0.000 0.490 33 I N 4.686 125.361 120.570 0.176 0.000 2.464 33 I HA 0.271 4.441 4.170 -0.001 0.000 0.277 33 I C -0.728 175.418 176.117 0.049 0.000 1.040 33 I CA -0.627 60.711 61.300 0.064 0.000 1.153 33 I CB 0.980 38.951 38.000 -0.049 0.000 1.274 33 I HN 0.484 nan 8.210 nan 0.000 0.469 34 N N 5.952 124.705 118.700 0.088 0.000 3.025 34 N HA 0.229 4.969 4.740 -0.001 0.000 0.315 34 N C -0.360 175.228 175.510 0.130 0.000 1.511 34 N CA -0.642 52.457 53.050 0.082 0.000 1.097 34 N CB 0.108 38.644 38.487 0.082 0.000 1.395 34 N HN 0.581 nan 8.380 nan 0.000 0.511 35 H N -2.292 116.773 119.070 -0.009 0.000 2.981 35 H HA 0.224 4.780 4.556 -0.001 0.000 0.327 35 H C -1.524 173.787 175.328 -0.029 0.000 1.342 35 H CA -0.767 55.269 56.048 -0.021 0.000 1.123 35 H CB 0.858 30.600 29.762 -0.033 0.000 1.851 35 H HN 0.041 nan 8.280 nan 0.000 0.531 36 D N 1.708 122.131 120.400 0.039 0.000 2.426 36 D HA 0.182 4.821 4.640 -0.001 0.000 0.271 36 D C -0.809 175.430 176.300 -0.101 0.000 1.376 36 D CA 0.473 54.466 54.000 -0.012 0.000 1.149 36 D CB -0.711 40.077 40.800 -0.019 0.000 1.118 36 D HN 0.350 nan 8.370 nan 0.000 0.529 37 V N 3.104 122.867 119.914 -0.251 0.000 2.851 37 V HA 0.256 4.375 4.120 -0.001 0.000 0.307 37 V C -1.338 174.589 176.094 -0.278 0.000 1.129 37 V CA -0.821 61.304 62.300 -0.290 0.000 0.932 37 V CB 2.299 33.813 31.823 -0.515 0.000 1.024 37 V HN 0.439 nan 8.190 nan 0.000 0.426 38 Q N 4.634 124.294 119.800 -0.234 0.000 2.368 38 Q HA 0.484 4.823 4.340 -0.001 0.000 0.256 38 Q C -0.981 174.764 176.000 -0.426 0.000 0.980 38 Q CA -0.079 55.552 55.803 -0.286 0.000 0.887 38 Q CB 0.967 29.609 28.738 -0.159 0.000 1.221 38 Q HN 0.822 nan 8.270 nan 0.000 0.458 39 C N 3.793 122.722 119.300 -0.617 0.000 2.369 39 C HA 0.736 5.195 4.460 -0.001 0.000 0.358 39 C C -0.253 174.370 174.990 -0.612 0.000 1.274 39 C CA -0.818 57.747 59.018 -0.755 0.000 1.935 39 C CB 0.209 27.009 27.740 -1.567 0.000 2.431 39 C HN 0.628 nan 8.230 nan 0.000 0.545 40 V N 4.268 123.936 119.914 -0.410 0.000 2.540 40 V HA 0.513 4.632 4.120 -0.001 0.000 0.302 40 V C -0.355 175.574 176.094 -0.276 0.000 1.035 40 V CA -0.458 61.591 62.300 -0.418 0.000 0.873 40 V CB 1.752 33.244 31.823 -0.551 0.000 0.992 40 V HN 0.642 nan 8.190 nan 0.000 0.428 41 V N 3.953 123.704 119.914 -0.271 0.000 2.350 41 V HA 0.646 4.765 4.120 -0.001 0.000 0.285 41 V C 0.397 176.210 176.094 -0.468 0.000 1.014 41 V CA -0.413 61.617 62.300 -0.449 0.000 0.831 41 V CB 1.657 33.216 31.823 -0.440 0.000 1.000 41 V HN 0.993 nan 8.190 nan 0.000 0.433 42 A N 4.488 126.991 122.820 -0.528 0.000 2.621 42 A HA 0.696 5.015 4.320 -0.001 0.000 0.329 42 A C 0.565 177.977 177.584 -0.287 0.000 1.458 42 A CA -0.182 51.666 52.037 -0.316 0.000 1.052 42 A CB 0.170 19.056 19.000 -0.190 0.000 1.142 42 A HN 0.892 nan 8.150 nan 0.000 0.523 43 S N 1.521 117.138 115.700 -0.139 0.000 2.738 43 S HA 0.713 5.183 4.470 -0.001 0.000 0.284 43 S C 0.604 175.249 174.600 0.076 0.000 1.146 43 S CA 0.145 58.490 58.200 0.241 0.000 0.997 43 S CB 0.611 64.099 63.200 0.481 0.000 1.081 43 S HN 1.209 nan 8.310 nan 0.000 0.553 44 T N -1.185 113.431 114.554 0.103 0.000 2.813 44 T HA 0.288 4.637 4.350 -0.001 0.000 0.297 44 T C 0.705 175.321 174.700 -0.140 0.000 1.036 44 T CA -0.384 61.617 62.100 -0.166 0.000 1.044 44 T CB -0.330 68.420 68.868 -0.196 0.000 0.993 44 T HN 0.417 nan 8.240 nan 0.000 0.535 45 F N 0.847 120.746 119.950 -0.084 0.000 2.202 45 F HA -0.038 4.488 4.527 -0.001 0.000 0.301 45 F C 2.569 178.284 175.800 -0.141 0.000 1.082 45 F CA 0.620 58.556 58.000 -0.108 0.000 1.313 45 F CB -1.349 37.575 39.000 -0.126 0.000 1.024 45 F HN 0.365 nan 8.300 nan 0.000 0.495 46 V N -0.783 119.105 119.914 -0.044 0.000 2.358 46 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 46 V C 1.579 177.630 176.094 -0.071 0.000 1.047 46 V CA 2.033 64.241 62.300 -0.154 0.000 1.035 46 V CB -0.934 30.726 31.823 -0.271 0.000 0.658 46 V HN 0.439 nan 8.190 nan 0.000 0.452 47 H N -1.091 118.040 119.070 0.102 0.000 2.526 47 H HA 0.258 4.813 4.556 -0.001 0.000 0.274 47 H C 1.935 177.365 175.328 0.171 0.000 0.999 47 H CA -0.293 55.832 56.048 0.129 0.000 1.157 47 H CB 0.129 29.981 29.762 0.151 0.000 1.407 47 H HN 0.294 nan 8.280 nan 0.000 0.568 48 L N 0.413 121.788 121.223 0.254 0.000 1.994 48 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 48 L C 2.766 179.857 176.870 0.368 0.000 1.071 48 L CA 0.988 56.001 54.840 0.288 0.000 0.745 48 L CB -0.484 41.731 42.059 0.261 0.000 0.892 48 L HN 0.414 nan 8.230 nan 0.000 0.431 49 A N 0.056 123.130 122.820 0.423 0.000 1.881 49 A HA -0.367 3.952 4.320 -0.001 0.000 0.219 49 A C 2.339 180.076 177.584 0.255 0.000 1.215 49 A CA 2.743 55.048 52.037 0.447 0.000 0.648 49 A CB -0.816 18.423 19.000 0.397 0.000 0.832 49 A HN 0.536 nan 8.150 nan 0.000 0.455 50 M N -0.772 118.960 119.600 0.220 0.000 2.175 50 M HA -0.134 4.346 4.480 -0.001 0.000 0.264 50 M C 1.929 178.315 176.300 0.144 0.000 1.063 50 M CA 2.321 57.713 55.300 0.154 0.000 1.119 50 M CB -0.460 32.223 32.600 0.138 0.000 1.377 50 M HN 0.453 nan 8.290 nan 0.000 0.415 51 T N 0.621 115.291 114.554 0.193 0.000 2.737 51 T HA -0.147 4.202 4.350 -0.001 0.000 0.265 51 T C 1.714 176.494 174.700 0.134 0.000 1.038 51 T CA 1.608 63.814 62.100 0.177 0.000 1.144 51 T CB -0.249 68.743 68.868 0.207 0.000 0.866 51 T HN 0.434 nan 8.240 nan 0.000 0.434 52 K N 1.002 121.492 120.400 0.150 0.000 2.034 52 K HA -0.229 4.090 4.320 -0.001 0.000 0.214 52 K C 2.443 179.084 176.600 0.069 0.000 1.051 52 K CA 1.903 58.257 56.287 0.111 0.000 0.931 52 K CB -0.108 32.459 32.500 0.112 0.000 0.715 52 K HN 0.470 nan 8.250 nan 0.000 0.446 53 E N 0.163 120.405 120.200 0.069 0.000 2.015 53 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 53 E C 1.949 178.573 176.600 0.040 0.000 0.991 53 E CA 1.178 57.605 56.400 0.045 0.000 0.802 53 E CB 0.087 29.817 29.700 0.049 0.000 0.759 53 E HN 0.265 nan 8.360 nan 0.000 0.447 54 R N 0.050 120.578 120.500 0.046 0.000 2.200 54 R HA 0.165 4.504 4.340 -0.001 0.000 0.208 54 R C 0.793 177.112 176.300 0.032 0.000 1.033 54 R CA -0.069 56.050 56.100 0.032 0.000 1.000 54 R CB 0.037 30.351 30.300 0.024 0.000 0.906 54 R HN 0.241 nan 8.270 nan 0.000 0.462 55 L N 2.316 123.566 121.223 0.046 0.000 2.385 55 L HA 0.028 4.367 4.340 -0.001 0.000 0.281 55 L C 0.824 177.719 176.870 0.041 0.000 1.106 55 L CA 0.361 55.218 54.840 0.029 0.000 0.856 55 L CB 1.065 43.149 42.059 0.043 0.000 1.186 55 L HN 0.148 nan 8.230 nan 0.000 0.453 56 S N 2.459 118.181 115.700 0.037 0.000 2.604 56 S HA 0.014 4.483 4.470 -0.001 0.000 0.235 56 S C 0.716 175.366 174.600 0.084 0.000 1.043 56 S CA -0.323 57.908 58.200 0.052 0.000 0.997 56 S CB -0.041 63.175 63.200 0.027 0.000 0.956 56 S HN 0.716 nan 8.310 nan 0.000 0.535 57 H N 4.777 123.845 119.070 -0.003 0.000 3.046 57 H HA 0.173 4.728 4.556 -0.001 0.000 0.303 57 H C -1.719 173.726 175.328 0.195 0.000 1.002 57 H CA -0.572 55.526 56.048 0.084 0.000 1.460 57 H CB 1.460 31.247 29.762 0.043 0.000 1.493 57 H HN 0.214 nan 8.280 nan 0.000 0.559 58 P HA -0.075 nan 4.420 nan 0.000 0.231 58 P C 0.695 178.123 177.300 0.213 0.000 1.158 58 P CA 0.937 64.115 63.100 0.130 0.000 0.763 58 P CB 0.251 31.952 31.700 0.002 0.000 0.805 59 K N -1.451 119.231 120.400 0.470 0.000 2.417 59 K HA 0.200 4.519 4.320 -0.001 0.000 0.196 59 K C -0.184 176.315 176.600 -0.168 0.000 1.023 59 K CA -0.048 56.317 56.287 0.131 0.000 1.122 59 K CB -0.145 32.417 32.500 0.104 0.000 0.850 59 K HN 0.032 nan 8.250 nan 0.000 0.521 60 F N 0.101 120.050 119.950 -0.002 0.000 2.495 60 F HA 0.361 4.887 4.527 -0.001 0.000 0.327 60 F C -0.003 175.735 175.800 -0.104 0.000 1.103 60 F CA -1.210 56.732 58.000 -0.097 0.000 0.949 60 F CB 1.474 40.440 39.000 -0.057 0.000 1.142 60 F HN -0.306 nan 8.300 nan 0.000 0.457 61 V N 1.874 121.742 119.914 -0.077 0.000 3.074 61 V HA 0.739 4.858 4.120 -0.001 0.000 0.314 61 V C -0.693 175.342 176.094 -0.097 0.000 1.117 61 V CA -0.998 61.241 62.300 -0.102 0.000 1.014 61 V CB 1.945 33.581 31.823 -0.310 0.000 1.057 61 V HN 0.611 nan 8.190 nan 0.000 0.438 62 I N 0.315 120.883 120.570 -0.003 0.000 2.676 62 I HA 1.029 5.198 4.170 -0.001 0.000 0.309 62 I C -0.036 176.127 176.117 0.076 0.000 0.990 62 I CA -1.712 59.593 61.300 0.008 0.000 1.168 62 I CB 0.934 38.973 38.000 0.066 0.000 1.343 62 I HN 1.281 nan 8.210 nan 0.000 0.482 63 A N 2.970 125.825 122.820 0.058 0.000 2.566 63 A HA 0.955 5.274 4.320 -0.001 0.000 0.292 63 A C -0.726 176.915 177.584 0.095 0.000 1.112 63 A CA -0.337 51.797 52.037 0.162 0.000 0.707 63 A CB 1.056 20.165 19.000 0.182 0.000 1.302 63 A HN 1.428 nan 8.150 nan 0.000 0.409 64 A N -0.534 122.361 122.820 0.124 0.000 2.264 64 A HA 0.612 4.931 4.320 -0.001 0.000 0.304 64 A C 0.377 177.921 177.584 -0.066 0.000 1.100 64 A CA -0.282 51.779 52.037 0.039 0.000 0.839 64 A CB 0.556 19.656 19.000 0.168 0.000 1.121 64 A HN 0.830 nan 8.150 nan 0.000 0.496 65 Q N -0.629 119.029 119.800 -0.238 0.000 2.384 65 Q HA 0.127 4.466 4.340 -0.001 0.000 0.207 65 Q C -0.218 175.695 176.000 -0.145 0.000 0.904 65 Q CA 0.407 56.083 55.803 -0.212 0.000 0.933 65 Q CB 0.300 28.863 28.738 -0.291 0.000 1.077 65 Q HN 0.748 nan 8.270 nan 0.000 0.522 66 N N -1.067 117.578 118.700 -0.093 0.000 3.348 66 N HA 0.575 5.314 4.740 -0.001 0.000 0.233 66 N C -2.181 173.411 175.510 0.138 0.000 1.440 66 N CA -0.035 53.020 53.050 0.009 0.000 0.887 66 N CB 1.299 39.788 38.487 0.005 0.000 1.410 66 N HN -0.016 nan 8.380 nan 0.000 0.502 67 A N 0.186 123.035 122.820 0.048 0.000 2.544 67 A HA 0.627 4.947 4.320 -0.001 0.000 0.291 67 A C -1.337 176.198 177.584 -0.082 0.000 1.055 67 A CA -0.597 51.447 52.037 0.011 0.000 0.651 67 A CB 0.230 19.199 19.000 -0.052 0.000 1.296 67 A HN 0.821 nan 8.150 nan 0.000 0.431 68 I N -1.897 118.595 120.570 -0.130 0.000 2.947 68 I HA 0.811 4.980 4.170 -0.001 0.000 0.314 68 I C 1.044 177.053 176.117 -0.180 0.000 1.028 68 I CA -0.413 60.772 61.300 -0.192 0.000 1.077 68 I CB 1.907 39.719 38.000 -0.313 0.000 1.274 68 I HN 0.778 nan 8.210 nan 0.000 0.485 69 A N 2.452 125.160 122.820 -0.187 0.000 1.872 69 A HA 0.133 4.452 4.320 -0.001 0.000 0.214 69 A C 1.158 178.693 177.584 -0.081 0.000 1.187 69 A CA 1.030 52.992 52.037 -0.125 0.000 0.614 69 A CB -0.155 18.783 19.000 -0.104 0.000 0.826 69 A HN 0.752 nan 8.150 nan 0.000 0.442 70 K N 0.023 120.362 120.400 -0.102 0.000 2.267 70 K HA 0.539 4.859 4.320 -0.001 0.000 0.246 70 K C -0.621 176.025 176.600 0.076 0.000 0.954 70 K CA -0.477 55.812 56.287 0.003 0.000 0.824 70 K CB 1.877 34.413 32.500 0.059 0.000 1.167 70 K HN 0.235 nan 8.250 nan 0.000 0.431 71 S N -0.121 115.656 115.700 0.129 0.000 2.624 71 S HA 0.682 5.151 4.470 -0.001 0.000 0.263 71 S C 0.267 175.050 174.600 0.304 0.000 1.287 71 S CA 0.063 58.364 58.200 0.169 0.000 0.990 71 S CB 1.260 64.513 63.200 0.088 0.000 0.950 71 S HN 0.887 nan 8.310 nan 0.000 0.561 72 G N -0.361 108.568 108.800 0.215 0.000 2.320 72 G HA2 0.371 4.331 3.960 -0.001 0.000 0.274 72 G HA3 0.371 4.331 3.960 -0.001 0.000 0.274 72 G C -0.947 173.763 174.900 -0.317 0.000 1.324 72 G CA -0.380 44.698 45.100 -0.037 0.000 0.957 72 G HN 1.006 nan 8.290 nan 0.000 0.481 73 A N 0.068 122.444 122.820 -0.740 0.000 3.048 73 A HA 0.632 4.951 4.320 -0.001 0.000 0.264 73 A C -0.427 176.593 177.584 -0.939 0.000 1.796 73 A CA 0.095 51.736 52.037 -0.660 0.000 1.445 73 A CB -1.412 17.304 19.000 -0.474 0.000 1.074 73 A HN 0.989 nan 8.150 nan 0.000 0.621 74 F N 0.279 120.208 119.950 -0.035 0.000 2.622 74 F HA 0.196 4.722 4.527 -0.001 0.000 0.338 74 F C 0.681 176.451 175.800 -0.050 0.000 1.334 74 F CA -0.630 57.347 58.000 -0.038 0.000 1.179 74 F CB 0.526 39.502 39.000 -0.041 0.000 1.471 74 F HN 0.093 nan 8.300 nan 0.000 0.576 75 T N 1.565 116.152 114.554 0.054 0.000 2.800 75 T HA 0.300 4.650 4.350 -0.001 0.000 0.283 75 T C 1.165 175.877 174.700 0.020 0.000 0.999 75 T CA 1.773 63.882 62.100 0.015 0.000 1.176 75 T CB 0.343 69.205 68.868 -0.009 0.000 0.973 75 T HN 1.035 nan 8.240 nan 0.000 0.519 76 G N 3.267 112.061 108.800 -0.010 0.000 2.284 76 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 76 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 76 G C 0.113 174.977 174.900 -0.061 0.000 1.009 76 G CA -0.423 44.660 45.100 -0.029 0.000 0.625 76 G HN 0.593 nan 8.290 nan 0.000 0.501 77 E N -0.147 120.031 120.200 -0.037 0.000 2.322 77 E HA 0.669 5.018 4.350 -0.001 0.000 0.257 77 E C -0.205 176.276 176.600 -0.198 0.000 1.155 77 E CA -0.398 55.949 56.400 -0.088 0.000 0.936 77 E CB 1.909 31.596 29.700 -0.022 0.000 1.130 77 E HN 0.313 nan 8.360 nan 0.000 0.465 78 V N 1.218 120.957 119.914 -0.293 0.000 2.577 78 V HA 0.226 4.345 4.120 -0.001 0.000 0.303 78 V C -0.108 175.858 176.094 -0.214 0.000 1.042 78 V CA -0.710 61.356 62.300 -0.390 0.000 0.872 78 V CB 1.823 33.097 31.823 -0.914 0.000 0.998 78 V HN 0.738 nan 8.190 nan 0.000 0.423 79 S N 4.485 120.108 115.700 -0.129 0.000 2.654 79 S HA 0.606 5.075 4.470 -0.001 0.000 0.283 79 S C 0.983 175.567 174.600 -0.026 0.000 1.180 79 S CA -0.764 57.393 58.200 -0.072 0.000 1.021 79 S CB 1.373 64.559 63.200 -0.024 0.000 1.018 79 S HN 0.490 nan 8.310 nan 0.000 0.532 80 L N 0.602 121.814 121.223 -0.019 0.000 2.079 80 L HA -0.009 4.331 4.340 -0.001 0.000 0.210 80 L C -0.817 176.190 176.870 0.229 0.000 1.081 80 L CA 1.204 56.087 54.840 0.071 0.000 0.752 80 L CB -1.868 40.207 42.059 0.026 0.000 0.896 80 L HN 0.493 nan 8.230 nan 0.000 0.433 81 P HA -0.187 nan 4.420 nan 0.000 0.216 81 P C 1.860 179.232 177.300 0.121 0.000 1.153 81 P CA 1.572 64.746 63.100 0.124 0.000 0.858 81 P CB 0.053 31.800 31.700 0.078 0.000 0.789 82 I N -1.792 118.832 120.570 0.091 0.000 2.315 82 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 82 I C 2.220 178.427 176.117 0.151 0.000 1.117 82 I CA 1.123 62.470 61.300 0.079 0.000 1.404 82 I CB -0.457 37.538 38.000 -0.008 0.000 1.071 82 I HN -0.118 nan 8.210 nan 0.000 0.419 83 L N 0.124 121.465 121.223 0.197 0.000 2.005 83 L HA -0.224 4.116 4.340 -0.001 0.000 0.207 83 L C 2.606 179.668 176.870 0.321 0.000 1.072 83 L CA 1.382 56.403 54.840 0.301 0.000 0.744 83 L CB -0.721 41.561 42.059 0.372 0.000 0.895 83 L HN 0.152 nan 8.230 nan 0.000 0.433 84 K N 0.420 120.990 120.400 0.283 0.000 2.059 84 K HA -0.309 4.010 4.320 -0.001 0.000 0.212 84 K C 1.770 178.415 176.600 0.076 0.000 1.050 84 K CA 2.466 58.791 56.287 0.064 0.000 0.927 84 K CB -0.218 32.275 32.500 -0.013 0.000 0.714 84 K HN 0.269 nan 8.250 nan 0.000 0.447 85 D N -0.644 119.826 120.400 0.117 0.000 2.123 85 D HA -0.197 4.442 4.640 -0.001 0.000 0.196 85 D C 1.725 178.111 176.300 0.143 0.000 0.992 85 D CA 1.015 55.079 54.000 0.106 0.000 0.833 85 D CB -0.105 40.767 40.800 0.119 0.000 0.954 85 D HN 0.208 nan 8.370 nan 0.000 0.455 86 F N 0.020 120.001 119.950 0.050 0.000 2.365 86 F HA 0.143 4.669 4.527 -0.001 0.000 0.300 86 F C 1.716 177.552 175.800 0.059 0.000 1.090 86 F CA 1.465 59.500 58.000 0.058 0.000 1.408 86 F CB 0.224 39.272 39.000 0.079 0.000 1.060 86 F HN 0.138 nan 8.300 nan 0.000 0.534 87 G N 0.561 109.427 108.800 0.111 0.000 2.167 87 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.194 87 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.194 87 G C -0.553 174.413 174.900 0.111 0.000 1.027 87 G CA 0.009 45.125 45.100 0.027 0.000 0.717 87 G HN 0.238 nan 8.290 nan 0.000 0.501 88 V N 1.120 121.157 119.914 0.206 0.000 2.398 88 V HA 0.470 4.589 4.120 -0.001 0.000 0.286 88 V C 0.583 176.803 176.094 0.211 0.000 1.026 88 V CA -0.597 61.867 62.300 0.273 0.000 0.868 88 V CB 1.649 33.706 31.823 0.389 0.000 0.982 88 V HN 0.344 nan 8.190 nan 0.000 0.443 89 N N 2.840 121.679 118.700 0.230 0.000 2.171 89 N HA 0.098 4.838 4.740 -0.001 0.000 0.212 89 N C -0.518 175.157 175.510 0.273 0.000 1.184 89 N CA 0.111 53.202 53.050 0.068 0.000 0.888 89 N CB 0.793 39.277 38.487 -0.006 0.000 1.038 89 N HN 0.578 nan 8.380 nan 0.000 0.517 90 W N 1.112 122.566 121.300 0.257 0.000 2.627 90 W HA 0.676 5.335 4.660 -0.001 0.000 0.339 90 W C -0.211 176.423 176.519 0.192 0.000 1.058 90 W CA -0.518 56.954 57.345 0.211 0.000 1.223 90 W CB 1.451 30.971 29.460 0.100 0.000 1.389 90 W HN -0.281 nan 8.180 nan 0.000 0.541 91 I N 1.839 122.609 120.570 0.334 0.000 2.743 91 I HA 0.395 4.564 4.170 -0.001 0.000 0.292 91 I C -1.585 174.585 176.117 0.088 0.000 1.343 91 I CA -0.894 60.483 61.300 0.129 0.000 1.038 91 I CB 1.531 39.478 38.000 -0.088 0.000 1.311 91 I HN 0.048 nan 8.210 nan 0.000 0.426 92 V N 7.698 127.644 119.914 0.052 0.000 2.383 92 V HA 0.472 4.591 4.120 -0.001 0.000 0.275 92 V C -0.157 175.943 176.094 0.010 0.000 1.036 92 V CA -0.284 62.043 62.300 0.045 0.000 0.889 92 V CB 1.160 33.010 31.823 0.045 0.000 0.985 92 V HN 0.447 nan 8.190 nan 0.000 0.459 93 L N 3.650 124.879 121.223 0.010 0.000 2.386 93 L HA 0.710 5.049 4.340 -0.001 0.000 0.271 93 L C 0.948 177.823 176.870 0.009 0.000 0.993 93 L CA -0.511 54.323 54.840 -0.010 0.000 0.819 93 L CB 1.962 43.989 42.059 -0.055 0.000 1.294 93 L HN 0.841 nan 8.230 nan 0.000 0.414 94 G N 0.810 109.622 108.800 0.019 0.000 2.221 94 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.265 94 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.265 94 G C 0.286 175.198 174.900 0.019 0.000 1.041 94 G CA 0.122 45.230 45.100 0.014 0.000 0.807 94 G HN 0.827 nan 8.290 nan 0.000 0.502 95 H N 0.981 120.030 119.070 -0.035 0.000 2.948 95 H HA 0.192 4.747 4.556 -0.001 0.000 0.351 95 H C 2.094 177.378 175.328 -0.072 0.000 1.079 95 H CA 1.144 57.162 56.048 -0.049 0.000 1.407 95 H CB 0.846 30.587 29.762 -0.035 0.000 1.373 95 H HN 0.479 nan 8.280 nan 0.000 0.605 96 S N 3.177 118.565 115.700 -0.520 0.000 2.400 96 S HA -0.257 4.213 4.470 -0.001 0.000 0.234 96 S C 1.470 175.974 174.600 -0.161 0.000 1.049 96 S CA 1.853 59.854 58.200 -0.333 0.000 1.039 96 S CB -0.267 62.682 63.200 -0.419 0.000 0.856 96 S HN 0.805 nan 8.310 nan 0.000 0.465 97 E N 1.023 121.328 120.200 0.176 0.000 2.150 97 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 97 E C 2.532 179.093 176.600 -0.065 0.000 0.985 97 E CA 0.908 57.251 56.400 -0.095 0.000 0.814 97 E CB -0.111 29.653 29.700 0.108 0.000 0.752 97 E HN 0.584 nan 8.360 nan 0.000 0.466 98 R N 0.582 121.182 120.500 0.168 0.000 2.093 98 R HA 0.065 4.404 4.340 -0.001 0.000 0.224 98 R C 2.310 178.668 176.300 0.096 0.000 1.101 98 R CA 0.536 56.796 56.100 0.267 0.000 0.979 98 R CB -0.166 30.267 30.300 0.222 0.000 0.877 98 R HN 0.086 nan 8.270 nan 0.000 0.441 99 R N 0.738 121.240 120.500 0.002 0.000 2.073 99 R HA -0.071 4.269 4.340 -0.001 0.000 0.234 99 R C 2.354 178.601 176.300 -0.087 0.000 1.134 99 R CA 1.562 57.638 56.100 -0.040 0.000 0.952 99 R CB -0.342 29.913 30.300 -0.074 0.000 0.850 99 R HN 0.185 nan 8.270 nan 0.000 0.433 100 A N 0.221 122.918 122.820 -0.205 0.000 1.873 100 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 100 A C 1.471 178.945 177.584 -0.183 0.000 1.186 100 A CA 1.209 53.084 52.037 -0.270 0.000 0.616 100 A CB -0.361 18.301 19.000 -0.564 0.000 0.823 100 A HN 0.355 nan 8.150 nan 0.000 0.442 101 Y N -3.642 116.491 120.300 -0.279 0.000 2.462 101 Y HA 0.249 4.798 4.550 -0.001 0.000 0.253 101 Y C 0.671 176.207 175.900 -0.606 0.000 1.095 101 Y CA -0.316 57.445 58.100 -0.565 0.000 1.283 101 Y CB -0.040 37.808 38.460 -1.020 0.000 1.138 101 Y HN 0.352 nan 8.280 nan 0.000 0.522 102 Y N -0.342 120.052 120.300 0.156 0.000 2.720 102 Y HA 0.512 5.061 4.550 -0.001 0.000 0.268 102 Y C 1.466 177.397 175.900 0.052 0.000 1.142 102 Y CA -1.002 57.157 58.100 0.099 0.000 1.193 102 Y CB 0.530 39.047 38.460 0.096 0.000 1.176 102 Y HN 0.137 nan 8.280 nan 0.000 0.542 103 G N 1.033 109.907 108.800 0.123 0.000 2.305 103 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.287 103 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.287 103 G C -0.227 174.708 174.900 0.059 0.000 1.036 103 G CA 0.006 45.151 45.100 0.075 0.000 0.887 103 G HN 0.484 nan 8.290 nan 0.000 0.505 104 E N 1.204 121.437 120.200 0.055 0.000 2.081 104 E HA 0.392 4.741 4.350 -0.001 0.000 0.281 104 E C 0.924 177.528 176.600 0.007 0.000 0.986 104 E CA 0.046 56.465 56.400 0.032 0.000 0.796 104 E CB 0.817 30.540 29.700 0.038 0.000 1.085 104 E HN 0.466 nan 8.360 nan 0.000 0.398 105 T N 0.299 114.853 114.554 0.001 0.000 2.847 105 T HA 0.140 4.490 4.350 -0.001 0.000 0.279 105 T C 1.149 175.840 174.700 -0.015 0.000 0.984 105 T CA -0.843 61.252 62.100 -0.007 0.000 0.988 105 T CB 0.833 69.698 68.868 -0.004 0.000 1.040 105 T HN 0.187 nan 8.240 nan 0.000 0.528 106 N N 0.761 119.450 118.700 -0.018 0.000 2.192 106 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 106 N C 1.582 177.078 175.510 -0.023 0.000 1.013 106 N CA 1.344 54.380 53.050 -0.024 0.000 0.863 106 N CB -0.344 38.128 38.487 -0.025 0.000 0.990 106 N HN 0.692 nan 8.380 nan 0.000 0.430 107 E N 0.138 120.328 120.200 -0.017 0.000 2.170 107 E HA 0.117 4.466 4.350 -0.001 0.000 0.191 107 E C 1.948 178.535 176.600 -0.022 0.000 0.981 107 E CA 0.128 56.519 56.400 -0.016 0.000 0.830 107 E CB -0.033 29.662 29.700 -0.009 0.000 0.775 107 E HN 0.301 nan 8.360 nan 0.000 0.470 108 I N -0.077 120.480 120.570 -0.021 0.000 2.252 108 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 108 I C 1.921 178.016 176.117 -0.038 0.000 1.102 108 I CA 0.627 61.910 61.300 -0.028 0.000 1.385 108 I CB -0.034 37.955 38.000 -0.019 0.000 1.064 108 I HN -0.009 nan 8.210 nan 0.000 0.414 109 V N 0.850 120.744 119.914 -0.033 0.000 2.233 109 V HA -0.359 3.760 4.120 -0.001 0.000 0.247 109 V C 2.726 178.788 176.094 -0.052 0.000 1.050 109 V CA 2.063 64.338 62.300 -0.041 0.000 1.010 109 V CB -1.326 30.476 31.823 -0.035 0.000 0.637 109 V HN 0.518 nan 8.190 nan 0.000 0.444 110 A N -0.044 122.748 122.820 -0.046 0.000 1.915 110 A HA -0.381 3.938 4.320 -0.001 0.000 0.220 110 A C 1.997 179.548 177.584 -0.055 0.000 1.198 110 A CA 2.641 54.648 52.037 -0.049 0.000 0.647 110 A CB -0.903 18.078 19.000 -0.032 0.000 0.825 110 A HN 0.583 nan 8.150 nan 0.000 0.456 111 D N -0.805 119.566 120.400 -0.048 0.000 2.117 111 D HA -0.091 4.548 4.640 -0.001 0.000 0.197 111 D C 2.045 178.305 176.300 -0.067 0.000 0.987 111 D CA 1.451 55.421 54.000 -0.050 0.000 0.829 111 D CB -0.240 40.534 40.800 -0.044 0.000 0.961 111 D HN 0.551 nan 8.370 nan 0.000 0.460 112 K N 0.139 120.493 120.400 -0.076 0.000 2.026 112 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 112 K C 2.178 178.711 176.600 -0.111 0.000 1.048 112 K CA 0.629 56.857 56.287 -0.098 0.000 0.929 112 K CB -0.222 32.219 32.500 -0.098 0.000 0.713 112 K HN -0.037 nan 8.250 nan 0.000 0.439 113 V N 1.444 121.295 119.914 -0.105 0.000 2.255 113 V HA -0.323 3.796 4.120 -0.001 0.000 0.247 113 V C 2.351 178.376 176.094 -0.116 0.000 1.051 113 V CA 2.189 64.416 62.300 -0.122 0.000 1.018 113 V CB -0.753 30.993 31.823 -0.128 0.000 0.641 113 V HN 0.425 nan 8.190 nan 0.000 0.445 114 A N -0.223 122.537 122.820 -0.099 0.000 1.883 114 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 114 A C 2.438 179.990 177.584 -0.054 0.000 1.186 114 A CA 2.364 54.353 52.037 -0.080 0.000 0.624 114 A CB -0.927 18.037 19.000 -0.061 0.000 0.822 114 A HN 0.614 nan 8.150 nan 0.000 0.444 115 A N -0.105 122.683 122.820 -0.054 0.000 1.883 115 A HA 0.087 4.406 4.320 -0.001 0.000 0.217 115 A C 2.558 180.143 177.584 0.002 0.000 1.186 115 A CA 2.500 54.519 52.037 -0.030 0.000 0.624 115 A CB -1.219 17.751 19.000 -0.049 0.000 0.822 115 A HN 1.171 nan 8.150 nan 0.000 0.444 116 A N -0.605 122.181 122.820 -0.057 0.000 1.873 116 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 116 A C 2.258 179.924 177.584 0.136 0.000 1.193 116 A CA 2.111 54.122 52.037 -0.043 0.000 0.629 116 A CB -1.217 17.649 19.000 -0.223 0.000 0.826 116 A HN 0.495 nan 8.150 nan 0.000 0.447 117 V N -0.178 119.741 119.914 0.008 0.000 2.332 117 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 117 V C 3.036 179.138 176.094 0.012 0.000 1.055 117 V CA 2.076 64.370 62.300 -0.011 0.000 1.038 117 V CB -1.210 30.557 31.823 -0.094 0.000 0.651 117 V HN 0.654 nan 8.190 nan 0.000 0.450 118 A N -0.344 122.486 122.820 0.017 0.000 2.019 118 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 118 A C 2.263 179.868 177.584 0.036 0.000 1.164 118 A CA 2.051 54.099 52.037 0.018 0.000 0.644 118 A CB -0.410 18.600 19.000 0.016 0.000 0.805 118 A HN 0.574 nan 8.150 nan 0.000 0.449 119 S N -1.433 114.325 115.700 0.097 0.000 2.575 119 S HA 0.402 4.871 4.470 -0.001 0.000 0.215 119 S C 1.083 175.666 174.600 -0.027 0.000 0.966 119 S CA 0.510 58.761 58.200 0.085 0.000 0.911 119 S CB 0.187 63.520 63.200 0.222 0.000 0.780 119 S HN 1.709 nan 8.310 nan 0.000 0.514 120 G N 1.344 110.138 108.800 -0.010 0.000 2.303 120 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 120 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 120 G C -0.317 174.447 174.900 -0.226 0.000 1.106 120 G CA -0.599 44.433 45.100 -0.113 0.000 0.900 120 G HN 0.370 nan 8.290 nan 0.000 0.495 121 F N -0.088 119.783 119.950 -0.130 0.000 2.483 121 F HA 0.757 5.283 4.527 -0.001 0.000 0.329 121 F C 1.018 176.632 175.800 -0.311 0.000 1.064 121 F CA -1.108 56.782 58.000 -0.183 0.000 0.986 121 F CB 1.312 40.239 39.000 -0.122 0.000 1.218 121 F HN -0.010 nan 8.300 nan 0.000 0.484 122 M N 2.843 122.226 119.600 -0.361 0.000 2.188 122 M HA 0.408 4.887 4.480 -0.001 0.000 0.357 122 M C -0.950 175.111 176.300 -0.398 0.000 1.204 122 M CA -0.543 54.340 55.300 -0.696 0.000 1.095 122 M CB 1.178 32.743 32.600 -1.725 0.000 1.604 122 M HN 0.166 nan 8.290 nan 0.000 0.464 123 V N 5.034 124.806 119.914 -0.236 0.000 2.487 123 V HA 0.475 4.594 4.120 -0.001 0.000 0.298 123 V C -0.063 176.027 176.094 -0.006 0.000 1.028 123 V CA -0.626 61.623 62.300 -0.085 0.000 0.860 123 V CB 2.305 34.065 31.823 -0.106 0.000 0.991 123 V HN 0.710 nan 8.190 nan 0.000 0.427 124 I N 4.628 125.249 120.570 0.085 0.000 2.287 124 I HA 0.555 4.724 4.170 -0.001 0.000 0.290 124 I C 0.524 176.674 176.117 0.055 0.000 1.069 124 I CA -0.179 61.190 61.300 0.115 0.000 1.237 124 I CB 1.168 39.274 38.000 0.176 0.000 1.418 124 I HN 0.666 nan 8.210 nan 0.000 0.481 125 A N 6.407 129.244 122.820 0.029 0.000 2.276 125 A HA 0.587 4.907 4.320 -0.001 0.000 0.316 125 A C -0.377 177.214 177.584 0.011 0.000 1.229 125 A CA -0.389 51.649 52.037 0.001 0.000 0.851 125 A CB 0.518 19.495 19.000 -0.037 0.000 1.165 125 A HN 0.777 nan 8.150 nan 0.000 0.513 126 C N 3.280 122.575 119.300 -0.007 0.000 2.358 126 C HA 0.813 5.273 4.460 -0.001 0.000 0.342 126 C C 0.244 175.201 174.990 -0.055 0.000 1.234 126 C CA -0.474 58.519 59.018 -0.042 0.000 1.969 126 C CB -0.504 27.178 27.740 -0.097 0.000 2.346 126 C HN 0.780 nan 8.230 nan 0.000 0.525 127 I N 0.173 120.710 120.570 -0.055 0.000 3.004 127 I HA 0.976 5.145 4.170 -0.001 0.000 0.305 127 I C -0.375 175.722 176.117 -0.034 0.000 1.312 127 I CA -0.380 60.903 61.300 -0.028 0.000 0.992 127 I CB 2.127 40.137 38.000 0.018 0.000 1.282 127 I HN 0.872 nan 8.210 nan 0.000 0.449 128 G N 2.855 111.652 108.800 -0.004 0.000 2.340 128 G HA2 0.407 4.366 3.960 -0.001 0.000 0.298 128 G HA3 0.407 4.366 3.960 -0.001 0.000 0.298 128 G C -2.084 172.856 174.900 0.066 0.000 1.498 128 G CA -0.551 44.559 45.100 0.016 0.000 0.847 128 G HN 1.017 nan 8.290 nan 0.000 0.594 129 E N -0.372 119.939 120.200 0.186 0.000 2.235 129 E HA 0.704 5.053 4.350 -0.001 0.000 0.265 129 E C 0.356 177.088 176.600 0.220 0.000 0.940 129 E CA -0.327 56.169 56.400 0.160 0.000 0.819 129 E CB 1.396 31.179 29.700 0.138 0.000 1.206 129 E HN 0.898 nan 8.360 nan 0.000 0.409 130 T N -1.004 113.628 114.554 0.130 0.000 2.788 130 T HA 0.176 4.525 4.350 -0.001 0.000 0.280 130 T C 1.389 176.197 174.700 0.179 0.000 0.984 130 T CA -0.304 61.874 62.100 0.130 0.000 0.972 130 T CB 0.643 69.545 68.868 0.056 0.000 1.039 130 T HN 0.569 nan 8.240 nan 0.000 0.530 131 L N 0.648 121.982 121.223 0.184 0.000 2.083 131 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 131 L C 2.734 179.648 176.870 0.075 0.000 1.083 131 L CA 1.606 56.551 54.840 0.175 0.000 0.752 131 L CB -0.570 41.582 42.059 0.156 0.000 0.899 131 L HN 0.741 nan 8.230 nan 0.000 0.433 132 Q N 0.186 120.018 119.800 0.054 0.000 2.050 132 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 132 Q C 2.089 178.094 176.000 0.008 0.000 0.980 132 Q CA 2.183 58.001 55.803 0.026 0.000 0.840 132 Q CB -0.325 28.425 28.738 0.021 0.000 0.898 132 Q HN 0.571 nan 8.270 nan 0.000 0.424 133 E N 0.094 120.302 120.200 0.013 0.000 2.110 133 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 133 E C 2.024 178.600 176.600 -0.040 0.000 0.988 133 E CA 1.250 57.648 56.400 -0.003 0.000 0.804 133 E CB -0.064 29.645 29.700 0.016 0.000 0.745 133 E HN 0.226 nan 8.360 nan 0.000 0.458 134 R N 1.230 121.690 120.500 -0.067 0.000 2.062 134 R HA -0.118 4.221 4.340 -0.001 0.000 0.226 134 R C 2.043 178.253 176.300 -0.150 0.000 1.125 134 R CA 1.626 57.613 56.100 -0.189 0.000 0.966 134 R CB -0.143 29.903 30.300 -0.423 0.000 0.861 134 R HN -0.021 nan 8.270 nan 0.000 0.433 135 E N 0.293 120.441 120.200 -0.086 0.000 2.118 135 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 135 E C 1.181 177.752 176.600 -0.048 0.000 0.992 135 E CA 1.945 58.311 56.400 -0.056 0.000 0.804 135 E CB 0.064 29.755 29.700 -0.016 0.000 0.741 135 E HN 0.535 nan 8.360 nan 0.000 0.458 136 S N -0.960 114.717 115.700 -0.039 0.000 2.650 136 S HA 0.209 4.679 4.470 -0.001 0.000 0.219 136 S C 1.148 175.724 174.600 -0.039 0.000 0.960 136 S CA 0.235 58.417 58.200 -0.031 0.000 0.925 136 S CB 0.364 63.552 63.200 -0.020 0.000 0.775 136 S HN 0.430 nan 8.310 nan 0.000 0.525 137 G N 1.996 110.760 108.800 -0.060 0.000 2.298 137 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.287 137 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.287 137 G C 0.323 175.192 174.900 -0.052 0.000 1.075 137 G CA -0.042 45.019 45.100 -0.064 0.000 0.960 137 G HN 0.548 nan 8.290 nan 0.000 0.502 138 R N -0.759 119.709 120.500 -0.052 0.000 2.596 138 R HA 0.170 4.509 4.340 -0.001 0.000 0.369 138 R C 2.201 178.482 176.300 -0.033 0.000 1.042 138 R CA 0.486 56.565 56.100 -0.034 0.000 1.120 138 R CB 0.114 30.401 30.300 -0.022 0.000 1.353 138 R HN 0.362 nan 8.270 nan 0.000 0.564 139 T N 1.115 115.637 114.554 -0.052 0.000 2.597 139 T HA -0.286 4.063 4.350 -0.001 0.000 0.267 139 T C 2.069 176.757 174.700 -0.019 0.000 1.053 139 T CA 1.961 64.041 62.100 -0.034 0.000 1.165 139 T CB -0.233 68.590 68.868 -0.076 0.000 0.863 139 T HN 0.376 nan 8.240 nan 0.000 0.427 140 A N 1.203 124.005 122.820 -0.031 0.000 1.865 140 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 140 A C 2.675 180.243 177.584 -0.028 0.000 1.191 140 A CA 1.952 53.974 52.037 -0.025 0.000 0.623 140 A CB -1.303 17.688 19.000 -0.015 0.000 0.826 140 A HN 0.351 nan 8.150 nan 0.000 0.444 141 V N -0.442 119.459 119.914 -0.021 0.000 2.278 141 V HA -0.292 3.827 4.120 -0.001 0.000 0.251 141 V C 2.516 178.590 176.094 -0.033 0.000 1.062 141 V CA 2.295 64.582 62.300 -0.021 0.000 1.038 141 V CB -0.969 30.846 31.823 -0.014 0.000 0.646 141 V HN 0.384 nan 8.190 nan 0.000 0.447 142 V N 0.052 119.951 119.914 -0.025 0.000 2.346 142 V HA -0.137 3.982 4.120 -0.001 0.000 0.244 142 V C 2.527 178.598 176.094 -0.039 0.000 1.037 142 V CA 1.781 64.068 62.300 -0.022 0.000 1.029 142 V CB 0.025 31.850 31.823 0.003 0.000 0.663 142 V HN 0.541 nan 8.190 nan 0.000 0.454 143 V N -0.910 118.987 119.914 -0.027 0.000 2.358 143 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 143 V C 2.210 178.211 176.094 -0.156 0.000 1.047 143 V CA 1.752 64.029 62.300 -0.037 0.000 1.035 143 V CB -0.722 31.125 31.823 0.039 0.000 0.658 143 V HN 0.415 nan 8.190 nan 0.000 0.452 144 L N 0.508 121.603 121.223 -0.213 0.000 2.127 144 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 144 L C 2.776 179.394 176.870 -0.420 0.000 1.089 144 L CA 2.423 56.996 54.840 -0.445 0.000 0.757 144 L CB -1.644 40.218 42.059 -0.329 0.000 0.899 144 L HN 0.430 nan 8.230 nan 0.000 0.434 145 T N -0.674 113.756 114.554 -0.206 0.000 2.746 145 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 145 T C 1.956 176.574 174.700 -0.136 0.000 1.039 145 T CA 1.260 63.277 62.100 -0.138 0.000 1.142 145 T CB -0.115 68.710 68.868 -0.071 0.000 0.866 145 T HN 0.403 nan 8.240 nan 0.000 0.444 146 Q N 0.169 119.894 119.800 -0.125 0.000 2.020 146 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 146 Q C 2.380 178.305 176.000 -0.124 0.000 0.982 146 Q CA 1.085 56.829 55.803 -0.098 0.000 0.838 146 Q CB -0.288 28.412 28.738 -0.064 0.000 0.899 146 Q HN 0.336 nan 8.270 nan 0.000 0.423 147 I N 0.900 121.343 120.570 -0.212 0.000 2.286 147 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 147 I C 2.067 178.038 176.117 -0.243 0.000 1.115 147 I CA 1.508 62.675 61.300 -0.221 0.000 1.392 147 I CB -0.936 36.878 38.000 -0.310 0.000 1.065 147 I HN 0.142 nan 8.210 nan 0.000 0.418 148 A N 0.923 123.494 122.820 -0.415 0.000 1.877 148 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 148 A C 2.553 180.139 177.584 0.004 0.000 1.186 148 A CA 2.005 53.931 52.037 -0.186 0.000 0.620 148 A CB -1.086 17.834 19.000 -0.132 0.000 0.822 148 A HN 0.507 nan 8.150 nan 0.000 0.443 149 A N -0.227 122.571 122.820 -0.036 0.000 1.948 149 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 149 A C 2.135 179.723 177.584 0.006 0.000 1.177 149 A CA 1.759 53.792 52.037 -0.006 0.000 0.636 149 A CB -0.606 18.378 19.000 -0.027 0.000 0.815 149 A HN 0.538 nan 8.150 nan 0.000 0.449 150 I N -0.769 119.800 120.570 -0.001 0.000 2.162 150 I HA -0.206 3.964 4.170 -0.001 0.000 0.238 150 I C 2.975 179.105 176.117 0.023 0.000 1.076 150 I CA 0.981 62.269 61.300 -0.019 0.000 1.353 150 I CB -0.387 37.583 38.000 -0.049 0.000 1.063 150 I HN 0.338 nan 8.210 nan 0.000 0.408 151 A N 0.457 123.386 122.820 0.181 0.000 2.024 151 A HA -0.284 4.035 4.320 -0.001 0.000 0.220 151 A C 2.236 179.975 177.584 0.259 0.000 1.164 151 A CA 1.861 54.130 52.037 0.386 0.000 0.643 151 A CB -0.578 18.917 19.000 0.826 0.000 0.806 151 A HN 0.310 nan 8.150 nan 0.000 0.451 152 K N -0.697 119.812 120.400 0.183 0.000 2.173 152 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 152 K C 1.476 178.127 176.600 0.085 0.000 1.046 152 K CA 1.834 58.197 56.287 0.128 0.000 0.929 152 K CB -0.047 32.505 32.500 0.086 0.000 0.720 152 K HN 0.283 nan 8.250 nan 0.000 0.453 153 K N -0.550 119.881 120.400 0.052 0.000 2.358 153 K HA 0.258 4.577 4.320 -0.001 0.000 0.197 153 K C -0.430 176.170 176.600 0.001 0.000 1.025 153 K CA 0.055 56.352 56.287 0.015 0.000 1.104 153 K CB 0.542 33.033 32.500 -0.015 0.000 0.855 153 K HN 0.023 nan 8.250 nan 0.000 0.531 154 L N 1.094 122.328 121.223 0.018 0.000 2.334 154 L HA 0.418 4.757 4.340 -0.001 0.000 0.273 154 L C -0.405 176.519 176.870 0.090 0.000 1.013 154 L CA -1.048 53.781 54.840 -0.018 0.000 0.816 154 L CB 1.853 43.789 42.059 -0.205 0.000 1.278 154 L HN -0.085 nan 8.230 nan 0.000 0.431 155 K N 1.064 121.508 120.400 0.073 0.000 2.098 155 K HA 0.263 4.582 4.320 -0.001 0.000 0.258 155 K C 0.583 177.317 176.600 0.223 0.000 0.973 155 K CA -0.821 55.540 56.287 0.123 0.000 0.898 155 K CB 1.557 34.100 32.500 0.071 0.000 1.057 155 K HN 0.325 nan 8.250 nan 0.000 0.447 156 K N 1.485 122.018 120.400 0.223 0.000 2.059 156 K HA -0.275 4.044 4.320 -0.001 0.000 0.212 156 K C 1.730 178.473 176.600 0.237 0.000 1.050 156 K CA 2.153 58.585 56.287 0.243 0.000 0.927 156 K CB -0.309 32.249 32.500 0.097 0.000 0.714 156 K HN 0.776 nan 8.250 nan 0.000 0.447 157 A N 1.510 124.413 122.820 0.139 0.000 2.019 157 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 157 A C 1.555 179.199 177.584 0.100 0.000 1.164 157 A CA 1.831 53.929 52.037 0.102 0.000 0.644 157 A CB -0.349 18.685 19.000 0.056 0.000 0.805 157 A HN 0.386 nan 8.150 nan 0.000 0.449 158 D N -0.840 119.607 120.400 0.077 0.000 2.182 158 D HA -0.192 4.447 4.640 -0.001 0.000 0.201 158 D C 1.434 177.683 176.300 -0.085 0.000 0.986 158 D CA 0.990 54.967 54.000 -0.039 0.000 0.847 158 D CB -0.457 40.269 40.800 -0.125 0.000 0.942 158 D HN 0.746 nan 8.370 nan 0.000 0.467 159 W N 1.786 123.090 121.300 0.007 0.000 2.341 159 W HA -0.103 4.556 4.660 -0.001 0.000 0.283 159 W C 2.517 179.036 176.519 0.000 0.000 1.215 159 W CA 1.161 58.513 57.345 0.012 0.000 1.211 159 W CB -0.468 29.006 29.460 0.023 0.000 1.131 159 W HN -0.035 nan 8.180 nan 0.000 0.552 160 A N -0.117 122.801 122.820 0.164 0.000 2.121 160 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 160 A C 1.770 179.363 177.584 0.016 0.000 1.154 160 A CA 1.152 53.245 52.037 0.094 0.000 0.679 160 A CB -0.409 18.628 19.000 0.062 0.000 0.795 160 A HN 0.300 nan 8.150 nan 0.000 0.458 161 K N -0.400 119.975 120.400 -0.042 0.000 2.410 161 K HA 0.298 4.617 4.320 -0.001 0.000 0.200 161 K C -0.782 175.725 176.600 -0.155 0.000 1.023 161 K CA -0.088 56.121 56.287 -0.129 0.000 1.149 161 K CB 0.578 32.995 32.500 -0.139 0.000 0.859 161 K HN 0.259 nan 8.250 nan 0.000 0.514 162 V N 1.257 121.122 119.914 -0.082 0.000 2.715 162 V HA 0.372 4.491 4.120 -0.001 0.000 0.310 162 V C -0.345 175.772 176.094 0.039 0.000 1.054 162 V CA -0.920 61.328 62.300 -0.086 0.000 0.928 162 V CB 2.214 33.894 31.823 -0.239 0.000 1.007 162 V HN -0.227 nan 8.190 nan 0.000 0.437 163 V N 4.969 124.909 119.914 0.044 0.000 2.638 163 V HA 0.519 4.639 4.120 -0.001 0.000 0.306 163 V C -0.867 175.292 176.094 0.109 0.000 1.052 163 V CA -0.554 61.817 62.300 0.119 0.000 0.885 163 V CB 1.903 33.829 31.823 0.171 0.000 0.999 163 V HN 0.575 nan 8.190 nan 0.000 0.424 164 I N 3.596 124.244 120.570 0.130 0.000 2.392 164 I HA 0.787 4.956 4.170 -0.001 0.000 0.295 164 I C 0.448 176.618 176.117 0.088 0.000 0.985 164 I CA -0.904 60.459 61.300 0.106 0.000 1.221 164 I CB 1.598 39.673 38.000 0.125 0.000 1.366 164 I HN 0.760 nan 8.210 nan 0.000 0.467 165 A N 6.021 128.883 122.820 0.070 0.000 2.330 165 A HA 0.519 4.838 4.320 -0.001 0.000 0.313 165 A C -1.384 176.234 177.584 0.057 0.000 1.124 165 A CA -0.537 51.544 52.037 0.073 0.000 0.774 165 A CB 0.646 19.684 19.000 0.063 0.000 1.198 165 A HN 0.541 nan 8.150 nan 0.000 0.465 166 Y N 1.896 122.180 120.300 -0.027 0.000 2.383 166 Y HA 0.433 4.982 4.550 -0.001 0.000 0.344 166 Y C -0.003 175.888 175.900 -0.015 0.000 0.986 166 Y CA -0.148 57.949 58.100 -0.005 0.000 1.175 166 Y CB 0.753 39.234 38.460 0.035 0.000 1.152 166 Y HN 0.674 nan 8.280 nan 0.000 0.511 167 E N 8.957 128.706 120.200 -0.752 0.000 2.114 167 E HA 0.233 4.582 4.350 -0.001 0.000 0.266 167 E C -2.569 173.441 176.600 -0.983 0.000 0.896 167 E CA -2.332 53.623 56.400 -0.742 0.000 0.750 167 E CB 1.240 30.641 29.700 -0.498 0.000 1.121 167 E HN 0.440 nan 8.360 nan 0.000 0.413 168 P HA 0.034 nan 4.420 nan 0.000 0.247 168 P C 0.788 177.648 177.300 -0.733 0.000 1.756 168 P CA -0.026 62.635 63.100 -0.732 0.000 1.117 168 P CB 0.464 31.798 31.700 -0.609 0.000 1.869 169 V N 2.453 122.145 119.914 -0.371 0.000 2.490 169 V HA -0.175 3.944 4.120 -0.001 0.000 0.250 169 V C 2.241 178.237 176.094 -0.162 0.000 1.061 169 V CA 1.603 63.756 62.300 -0.244 0.000 1.064 169 V CB -1.389 30.357 31.823 -0.128 0.000 0.670 169 V HN 0.534 nan 8.190 nan 0.000 0.461 170 W N 1.136 122.414 121.300 -0.036 0.000 2.424 170 W HA 0.007 4.666 4.660 -0.001 0.000 0.264 170 W C 1.554 178.080 176.519 0.010 0.000 1.229 170 W CA 0.975 58.320 57.345 -0.000 0.000 1.208 170 W CB -0.873 28.607 29.460 0.033 0.000 1.127 170 W HN 0.357 nan 8.180 nan 0.000 0.588 171 A N 0.440 122.936 122.820 -0.541 0.000 2.574 171 A HA 0.452 4.771 4.320 -0.001 0.000 0.283 171 A C 0.047 177.453 177.584 -0.297 0.000 1.270 171 A CA -0.328 51.418 52.037 -0.485 0.000 0.945 171 A CB -0.518 17.840 19.000 -1.070 0.000 1.127 171 A HN 0.168 nan 8.150 nan 0.000 0.522 172 I N 0.262 120.704 120.570 -0.213 0.000 2.464 172 I HA 0.441 4.610 4.170 -0.001 0.000 0.277 172 I C 1.077 177.150 176.117 -0.073 0.000 1.040 172 I CA 0.112 61.321 61.300 -0.152 0.000 1.153 172 I CB 1.257 39.146 38.000 -0.186 0.000 1.274 172 I HN 0.375 nan 8.210 nan 0.000 0.469 173 G N 3.542 112.314 108.800 -0.046 0.000 2.147 173 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.244 173 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.244 173 G C 0.614 175.515 174.900 0.001 0.000 1.005 173 G CA 0.633 45.725 45.100 -0.013 0.000 0.713 173 G HN 0.649 nan 8.290 nan 0.000 0.515 174 T N -3.510 111.045 114.554 0.001 0.000 3.040 174 T HA 0.479 4.828 4.350 -0.001 0.000 0.266 174 T C 2.219 176.941 174.700 0.037 0.000 1.005 174 T CA 1.425 63.543 62.100 0.029 0.000 0.906 174 T CB 0.694 69.596 68.868 0.057 0.000 1.082 174 T HN 2.084 nan 8.240 nan 0.000 0.531 175 G N 1.254 110.067 108.800 0.023 0.000 2.168 175 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.263 175 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.263 175 G C -0.039 174.890 174.900 0.047 0.000 0.977 175 G CA 0.427 45.545 45.100 0.029 0.000 0.659 175 G HN 0.714 nan 8.290 nan 0.000 0.533 176 K N -0.252 120.184 120.400 0.060 0.000 2.130 176 K HA 0.682 5.001 4.320 -0.001 0.000 0.268 176 K C -0.152 176.488 176.600 0.065 0.000 0.983 176 K CA -0.486 55.867 56.287 0.110 0.000 0.893 176 K CB 1.942 34.570 32.500 0.213 0.000 1.066 176 K HN 0.047 nan 8.250 nan 0.000 0.450 177 V N 2.990 122.966 119.914 0.102 0.000 2.417 177 V HA 0.583 4.702 4.120 -0.001 0.000 0.291 177 V C -0.647 175.514 176.094 0.113 0.000 1.024 177 V CA -0.828 61.508 62.300 0.060 0.000 0.861 177 V CB 1.552 33.410 31.823 0.059 0.000 0.985 177 V HN 0.923 nan 8.190 nan 0.000 0.436 178 A N 3.953 126.779 122.820 0.010 0.000 2.309 178 A HA 0.757 5.076 4.320 -0.001 0.000 0.298 178 A C 0.358 178.024 177.584 0.137 0.000 1.165 178 A CA -0.112 51.999 52.037 0.124 0.000 0.821 178 A CB 0.777 19.770 19.000 -0.011 0.000 1.102 178 A HN 0.939 nan 8.150 nan 0.000 0.500 179 T N 0.238 114.896 114.554 0.172 0.000 2.945 179 T HA 0.571 4.920 4.350 -0.001 0.000 0.286 179 T C -2.000 172.723 174.700 0.037 0.000 1.025 179 T CA -1.880 60.271 62.100 0.085 0.000 1.039 179 T CB 1.423 70.337 68.868 0.077 0.000 1.068 179 T HN 0.253 nan 8.240 nan 0.000 0.497 180 P HA -0.171 nan 4.420 nan 0.000 0.217 180 P C 1.538 178.796 177.300 -0.070 0.000 1.158 180 P CA 1.319 64.364 63.100 -0.092 0.000 0.887 180 P CB 0.057 31.718 31.700 -0.066 0.000 0.792 181 Q N -0.658 119.128 119.800 -0.023 0.000 2.096 181 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 181 Q C 2.387 178.392 176.000 0.008 0.000 0.982 181 Q CA 1.735 57.528 55.803 -0.016 0.000 0.850 181 Q CB -0.716 28.020 28.738 -0.003 0.000 0.901 181 Q HN 0.402 nan 8.270 nan 0.000 0.422 182 Q N -0.553 119.288 119.800 0.068 0.000 2.084 182 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 182 Q C 2.099 178.190 176.000 0.152 0.000 0.978 182 Q CA 1.273 57.158 55.803 0.136 0.000 0.844 182 Q CB -0.300 28.611 28.738 0.288 0.000 0.898 182 Q HN 0.441 nan 8.270 nan 0.000 0.426 183 A N 1.101 123.995 122.820 0.123 0.000 1.859 183 A HA -0.354 3.965 4.320 -0.001 0.000 0.217 183 A C 2.114 179.650 177.584 -0.079 0.000 1.198 183 A CA 2.029 54.100 52.037 0.057 0.000 0.629 183 A CB -0.878 17.921 19.000 -0.335 0.000 0.830 183 A HN 0.351 nan 8.150 nan 0.000 0.446 184 Q N 0.307 120.016 119.800 -0.152 0.000 2.152 184 Q HA -0.245 4.094 4.340 -0.001 0.000 0.206 184 Q C 1.953 177.927 176.000 -0.043 0.000 0.985 184 Q CA 2.596 58.318 55.803 -0.136 0.000 0.863 184 Q CB -0.440 28.230 28.738 -0.113 0.000 0.904 184 Q HN 0.824 nan 8.270 nan 0.000 0.422 185 E N -1.051 119.133 120.200 -0.027 0.000 2.107 185 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 185 E C 1.718 178.291 176.600 -0.046 0.000 0.982 185 E CA 1.027 57.411 56.400 -0.025 0.000 0.809 185 E CB -0.273 29.413 29.700 -0.024 0.000 0.756 185 E HN 0.412 nan 8.360 nan 0.000 0.459 186 A N 1.096 123.863 122.820 -0.088 0.000 1.929 186 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 186 A C 1.974 179.473 177.584 -0.142 0.000 1.176 186 A CA 1.323 53.195 52.037 -0.274 0.000 0.628 186 A CB -0.862 17.563 19.000 -0.958 0.000 0.816 186 A HN 0.412 nan 8.150 nan 0.000 0.444 187 H N -0.786 118.173 119.070 -0.185 0.000 2.357 187 H HA -0.030 4.525 4.556 -0.001 0.000 0.301 187 H C 2.545 177.846 175.328 -0.044 0.000 1.082 187 H CA 0.857 56.860 56.048 -0.075 0.000 1.342 187 H CB 0.004 29.759 29.762 -0.011 0.000 1.389 187 H HN 0.553 nan 8.280 nan 0.000 0.511 188 A N 1.095 123.968 122.820 0.089 0.000 2.032 188 A HA -0.165 4.154 4.320 -0.001 0.000 0.221 188 A C 2.290 179.890 177.584 0.027 0.000 1.165 188 A CA 1.100 53.160 52.037 0.038 0.000 0.645 188 A CB -0.517 18.490 19.000 0.011 0.000 0.807 188 A HN 0.166 nan 8.150 nan 0.000 0.453 189 L N -0.528 120.701 121.223 0.010 0.000 2.027 189 L HA -0.062 4.277 4.340 -0.001 0.000 0.206 189 L C 2.366 179.272 176.870 0.060 0.000 1.074 189 L CA 1.566 56.417 54.840 0.019 0.000 0.745 189 L CB -0.633 41.413 42.059 -0.021 0.000 0.898 189 L HN 0.414 nan 8.230 nan 0.000 0.433 190 I N -1.283 119.303 120.570 0.028 0.000 2.252 190 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 190 I C 2.700 178.887 176.117 0.116 0.000 1.102 190 I CA 1.017 62.355 61.300 0.064 0.000 1.385 190 I CB -0.269 37.734 38.000 0.004 0.000 1.064 190 I HN 0.211 nan 8.210 nan 0.000 0.414 191 R N 0.469 121.010 120.500 0.068 0.000 2.075 191 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 191 R C 2.472 178.795 176.300 0.037 0.000 1.126 191 R CA 1.673 57.801 56.100 0.048 0.000 0.963 191 R CB -0.073 30.246 30.300 0.032 0.000 0.858 191 R HN 0.224 nan 8.270 nan 0.000 0.435 192 S N -0.083 115.647 115.700 0.050 0.000 2.370 192 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 192 S C 1.208 175.831 174.600 0.039 0.000 1.033 192 S CA 1.451 59.669 58.200 0.031 0.000 1.011 192 S CB -0.413 62.809 63.200 0.036 0.000 0.852 192 S HN 0.526 nan 8.310 nan 0.000 0.457 193 W N 2.196 123.460 121.300 -0.060 0.000 2.355 193 W HA -0.179 4.481 4.660 -0.000 0.000 0.309 193 W C 2.038 178.488 176.519 -0.114 0.000 1.206 193 W CA 1.290 58.596 57.345 -0.066 0.000 1.284 193 W CB -0.519 28.916 29.460 -0.041 0.000 1.145 193 W HN 0.019 nan 8.180 nan 0.000 0.502 194 V N -0.269 119.682 119.914 0.063 0.000 2.343 194 V HA -0.329 3.791 4.120 -0.001 0.000 0.247 194 V C 2.393 178.280 176.094 -0.345 0.000 1.051 194 V CA 2.054 64.215 62.300 -0.232 0.000 1.036 194 V CB -1.508 30.180 31.823 -0.225 0.000 0.654 194 V HN 0.289 nan 8.190 nan 0.000 0.451 195 S N 0.663 116.232 115.700 -0.218 0.000 2.351 195 S HA -0.230 4.240 4.470 -0.001 0.000 0.220 195 S C 2.355 176.810 174.600 -0.243 0.000 1.035 195 S CA 2.302 60.385 58.200 -0.196 0.000 1.031 195 S CB -0.475 62.652 63.200 -0.120 0.000 0.928 195 S HN 0.796 nan 8.310 nan 0.000 0.433 196 S N -0.090 115.455 115.700 -0.259 0.000 2.423 196 S HA 0.042 4.511 4.470 -0.001 0.000 0.231 196 S C 1.653 176.025 174.600 -0.380 0.000 1.014 196 S CA 1.029 59.068 58.200 -0.268 0.000 0.965 196 S CB -0.254 62.816 63.200 -0.215 0.000 0.785 196 S HN 0.389 nan 8.310 nan 0.000 0.495 197 K N 0.204 120.241 120.400 -0.605 0.000 2.335 197 K HA 0.443 4.762 4.320 -0.001 0.000 0.195 197 K C 1.531 177.827 176.600 -0.506 0.000 1.058 197 K CA 0.457 56.334 56.287 -0.683 0.000 0.988 197 K CB 0.112 31.829 32.500 -1.306 0.000 0.880 197 K HN 0.360 nan 8.250 nan 0.000 0.513 198 I N -1.504 118.766 120.570 -0.501 0.000 3.883 198 I HA 0.319 4.488 4.170 -0.001 0.000 0.305 198 I C 0.518 176.461 176.117 -0.290 0.000 1.247 198 I CA 0.357 61.416 61.300 -0.401 0.000 1.350 198 I CB 0.041 37.673 38.000 -0.612 0.000 1.194 198 I HN 0.079 nan 8.210 nan 0.000 0.441 199 G N 0.727 109.359 108.800 -0.280 0.000 2.326 199 G HA2 0.244 4.203 3.960 -0.001 0.000 0.299 199 G HA3 0.244 4.203 3.960 -0.001 0.000 0.299 199 G C 0.377 175.174 174.900 -0.171 0.000 1.643 199 G CA -0.255 44.730 45.100 -0.191 0.000 0.916 199 G HN 0.143 nan 8.290 nan 0.000 0.700 200 A N 1.043 123.786 122.820 -0.127 0.000 2.125 200 A HA 0.059 4.378 4.320 -0.001 0.000 0.219 200 A C 2.073 179.610 177.584 -0.079 0.000 1.156 200 A CA 2.524 54.502 52.037 -0.098 0.000 0.671 200 A CB -0.373 18.581 19.000 -0.076 0.000 0.794 200 A HN 1.014 nan 8.150 nan 0.000 0.459 201 D N -0.116 120.236 120.400 -0.079 0.000 2.106 201 D HA -0.103 4.536 4.640 -0.001 0.000 0.203 201 D C 1.753 178.020 176.300 -0.056 0.000 0.977 201 D CA 1.413 55.380 54.000 -0.054 0.000 0.844 201 D CB -1.203 39.571 40.800 -0.043 0.000 1.002 201 D HN 0.157 nan 8.370 nan 0.000 0.461 202 V N 1.610 121.469 119.914 -0.091 0.000 2.252 202 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 202 V C 2.863 178.898 176.094 -0.099 0.000 1.056 202 V CA 2.272 64.510 62.300 -0.105 0.000 1.022 202 V CB -1.157 30.517 31.823 -0.248 0.000 0.641 202 V HN 0.419 nan 8.190 nan 0.000 0.445 203 A N 0.427 123.164 122.820 -0.139 0.000 1.903 203 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 203 A C 2.396 179.959 177.584 -0.035 0.000 1.191 203 A CA 2.333 54.312 52.037 -0.097 0.000 0.638 203 A CB -1.346 17.594 19.000 -0.099 0.000 0.823 203 A HN 0.586 nan 8.150 nan 0.000 0.451 204 G N -1.237 107.545 108.800 -0.031 0.000 2.484 204 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.218 204 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.218 204 G C 1.323 176.230 174.900 0.012 0.000 1.130 204 G CA 0.949 46.043 45.100 -0.010 0.000 0.784 204 G HN 0.660 nan 8.290 nan 0.000 0.543 205 E N -0.896 119.317 120.200 0.021 0.000 2.447 205 E HA 0.175 4.524 4.350 -0.001 0.000 0.195 205 E C 0.425 177.069 176.600 0.074 0.000 1.028 205 E CA -0.608 55.819 56.400 0.046 0.000 0.876 205 E CB 0.297 30.027 29.700 0.050 0.000 0.885 205 E HN 0.282 nan 8.360 nan 0.000 0.500 206 L N 2.161 123.432 121.223 0.079 0.000 2.534 206 L HA 0.048 4.387 4.340 -0.001 0.000 0.271 206 L C -0.324 176.617 176.870 0.118 0.000 1.178 206 L CA 0.316 55.230 54.840 0.124 0.000 0.907 206 L CB 0.287 42.418 42.059 0.120 0.000 1.164 206 L HN -0.213 nan 8.230 nan 0.000 0.482 207 R N 5.373 125.957 120.500 0.139 0.000 2.265 207 R HA 0.530 4.870 4.340 -0.001 0.000 0.314 207 R C -0.830 175.552 176.300 0.136 0.000 1.053 207 R CA 0.006 56.186 56.100 0.132 0.000 0.931 207 R CB 0.598 30.983 30.300 0.143 0.000 1.024 207 R HN 0.624 nan 8.270 nan 0.000 0.457 208 I N 5.436 126.085 120.570 0.132 0.000 2.354 208 I HA 0.262 4.431 4.170 -0.001 0.000 0.286 208 I C -0.405 175.833 176.117 0.203 0.000 1.007 208 I CA -0.555 60.808 61.300 0.106 0.000 1.167 208 I CB 0.930 38.940 38.000 0.016 0.000 1.320 208 I HN 0.286 nan 8.210 nan 0.000 0.458 209 L N 5.717 127.052 121.223 0.186 0.000 2.350 209 L HA 0.347 4.687 4.340 -0.001 0.000 0.275 209 L C -0.484 176.652 176.870 0.443 0.000 1.099 209 L CA -0.760 54.238 54.840 0.263 0.000 0.808 209 L CB 0.419 42.590 42.059 0.188 0.000 1.149 209 L HN 0.436 nan 8.230 nan 0.000 0.442 210 Y N 1.143 121.694 120.300 0.419 0.000 2.336 210 Y HA 0.460 5.009 4.550 -0.001 0.000 0.335 210 Y C 0.747 176.881 175.900 0.391 0.000 1.046 210 Y CA -0.862 57.546 58.100 0.515 0.000 1.198 210 Y CB 1.557 40.332 38.460 0.525 0.000 1.182 210 Y HN 0.593 nan 8.280 nan 0.000 0.502 211 G N 3.876 112.411 108.800 -0.440 0.000 3.969 211 G HA2 0.339 4.298 3.960 -0.001 0.000 0.291 211 G HA3 0.339 4.298 3.960 -0.001 0.000 0.291 211 G C 0.405 174.958 174.900 -0.579 0.000 1.016 211 G CA 0.137 45.021 45.100 -0.361 0.000 0.819 211 G HN 1.029 nan 8.290 nan 0.000 0.493 212 G N 0.387 108.529 108.800 -1.096 0.000 2.531 212 G HA2 0.396 4.356 3.960 -0.001 0.000 0.253 212 G HA3 0.396 4.356 3.960 -0.001 0.000 0.253 212 G C 0.117 174.844 174.900 -0.289 0.000 1.439 212 G CA -0.252 44.489 45.100 -0.598 0.000 1.056 212 G HN 0.193 nan 8.290 nan 0.000 0.555 213 S N -0.339 115.310 115.700 -0.085 0.000 2.466 213 S HA 0.328 4.797 4.470 -0.001 0.000 0.286 213 S C -0.109 174.523 174.600 0.053 0.000 1.221 213 S CA -0.246 57.949 58.200 -0.008 0.000 1.091 213 S CB 0.639 63.837 63.200 -0.005 0.000 0.956 213 S HN 0.934 nan 8.310 nan 0.000 0.501 214 V N 4.501 124.411 119.914 -0.007 0.000 2.577 214 V HA 0.760 4.879 4.120 -0.001 0.000 0.303 214 V C -0.790 175.253 176.094 -0.085 0.000 1.042 214 V CA -0.805 61.444 62.300 -0.085 0.000 0.872 214 V CB 1.722 33.358 31.823 -0.311 0.000 0.998 214 V HN 0.916 nan 8.190 nan 0.000 0.423 215 N N 4.340 122.992 118.700 -0.081 0.000 3.002 215 N HA 0.665 5.404 4.740 -0.001 0.000 0.331 215 N C 0.969 176.441 175.510 -0.063 0.000 1.384 215 N CA -0.174 52.852 53.050 -0.040 0.000 0.780 215 N CB 1.092 39.573 38.487 -0.010 0.000 1.492 215 N HN 0.569 nan 8.380 nan 0.000 0.608 216 G N -0.993 107.794 108.800 -0.021 0.000 2.484 216 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.218 216 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.218 216 G C 0.940 175.827 174.900 -0.022 0.000 1.130 216 G CA 0.612 45.700 45.100 -0.021 0.000 0.784 216 G HN 0.501 nan 8.290 nan 0.000 0.543 217 K N 1.255 121.645 120.400 -0.017 0.000 2.021 217 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 217 K C 2.217 178.809 176.600 -0.012 0.000 1.047 217 K CA 1.381 57.663 56.287 -0.009 0.000 0.943 217 K CB -0.214 32.285 32.500 -0.002 0.000 0.725 217 K HN 0.418 nan 8.250 nan 0.000 0.439 218 N N 0.914 119.599 118.700 -0.024 0.000 2.457 218 N HA 0.005 4.744 4.740 -0.001 0.000 0.180 218 N C 1.487 176.979 175.510 -0.031 0.000 1.050 218 N CA 0.970 54.008 53.050 -0.021 0.000 0.906 218 N CB -0.256 38.221 38.487 -0.017 0.000 0.968 218 N HN 0.122 nan 8.380 nan 0.000 0.445 219 A N 1.456 124.226 122.820 -0.084 0.000 1.903 219 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 219 A C 2.318 179.984 177.584 0.138 0.000 1.191 219 A CA 1.355 53.320 52.037 -0.120 0.000 0.638 219 A CB -0.526 18.333 19.000 -0.236 0.000 0.823 219 A HN 0.229 nan 8.150 nan 0.000 0.451 220 R N -0.822 119.738 120.500 0.100 0.000 2.070 220 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 220 R C 2.669 179.057 176.300 0.146 0.000 1.138 220 R CA 2.195 58.377 56.100 0.138 0.000 0.936 220 R CB -1.463 28.881 30.300 0.074 0.000 0.839 220 R HN 0.790 nan 8.270 nan 0.000 0.429 221 T N 0.092 114.694 114.554 0.081 0.000 2.699 221 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 221 T C 2.185 176.916 174.700 0.052 0.000 1.036 221 T CA 1.353 63.482 62.100 0.048 0.000 1.147 221 T CB -0.469 68.410 68.868 0.019 0.000 0.862 221 T HN 0.149 nan 8.240 nan 0.000 0.446 222 L N -0.928 120.353 121.223 0.097 0.000 2.017 222 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 222 L C 2.626 179.593 176.870 0.161 0.000 1.073 222 L CA 1.914 56.816 54.840 0.103 0.000 0.745 222 L CB -0.522 41.645 42.059 0.181 0.000 0.894 222 L HN 0.328 nan 8.230 nan 0.000 0.432 223 Y N 0.263 120.676 120.300 0.188 0.000 2.314 223 Y HA -0.237 4.312 4.550 -0.001 0.000 0.293 223 Y C 2.592 178.478 175.900 -0.024 0.000 1.129 223 Y CA 1.139 59.257 58.100 0.030 0.000 1.201 223 Y CB 0.023 38.522 38.460 0.065 0.000 0.999 223 Y HN 0.188 nan 8.280 nan 0.000 0.541 224 Q N 0.288 120.082 119.800 -0.011 0.000 2.376 224 Q HA -0.195 4.145 4.340 -0.001 0.000 0.211 224 Q C 0.229 176.125 176.000 -0.174 0.000 0.986 224 Q CA 0.657 56.404 55.803 -0.093 0.000 0.886 224 Q CB -0.066 28.663 28.738 -0.015 0.000 0.927 224 Q HN 0.458 nan 8.270 nan 0.000 0.457 225 Q N 0.138 119.823 119.800 -0.192 0.000 2.352 225 Q HA -0.024 4.315 4.340 -0.001 0.000 0.260 225 Q C 0.869 176.730 176.000 -0.231 0.000 0.976 225 Q CA 0.240 55.930 55.803 -0.187 0.000 0.881 225 Q CB 0.658 29.282 28.738 -0.189 0.000 1.235 225 Q HN 0.330 nan 8.270 nan 0.000 0.419 226 R N 2.546 122.949 120.500 -0.162 0.000 2.113 226 R HA -0.194 4.145 4.340 -0.001 0.000 0.244 226 R C 0.264 176.487 176.300 -0.129 0.000 1.142 226 R CA 2.221 58.239 56.100 -0.136 0.000 0.953 226 R CB 0.096 30.345 30.300 -0.086 0.000 0.860 226 R HN 0.547 nan 8.270 nan 0.000 0.438 227 D N 0.328 120.667 120.400 -0.102 0.000 2.340 227 D HA 0.090 4.729 4.640 -0.001 0.000 0.217 227 D C -0.394 175.921 176.300 0.024 0.000 1.081 227 D CA 0.109 54.096 54.000 -0.021 0.000 0.842 227 D CB 0.769 41.603 40.800 0.057 0.000 0.934 227 D HN 0.052 nan 8.370 nan 0.000 0.511 228 V N 1.648 121.465 119.914 -0.162 0.000 2.432 228 V HA 0.122 4.241 4.120 -0.001 0.000 0.275 228 V C 0.540 176.546 176.094 -0.147 0.000 1.043 228 V CA -0.277 61.933 62.300 -0.151 0.000 0.925 228 V CB 1.135 32.786 31.823 -0.286 0.000 0.985 228 V HN 0.014 nan 8.190 nan 0.000 0.466 229 N N 3.467 122.189 118.700 0.037 0.000 2.389 229 N HA 0.543 5.282 4.740 -0.001 0.000 0.260 229 N C 0.331 175.911 175.510 0.116 0.000 1.191 229 N CA 0.269 53.385 53.050 0.110 0.000 0.885 229 N CB 1.019 39.573 38.487 0.112 0.000 1.162 229 N HN 0.969 nan 8.380 nan 0.000 0.512 230 G N 0.094 108.817 108.800 -0.129 0.000 2.346 230 G HA2 0.149 4.108 3.960 -0.001 0.000 0.294 230 G HA3 0.149 4.108 3.960 -0.001 0.000 0.294 230 G C -2.027 172.489 174.900 -0.639 0.000 1.294 230 G CA -1.013 43.845 45.100 -0.404 0.000 0.962 230 G HN 0.030 nan 8.290 nan 0.000 0.508 231 F N -1.050 119.009 119.950 0.181 0.000 2.619 231 F HA 0.685 5.211 4.527 -0.001 0.000 0.308 231 F C -0.317 175.565 175.800 0.135 0.000 1.097 231 F CA -0.800 57.312 58.000 0.187 0.000 0.953 231 F CB 2.219 41.322 39.000 0.173 0.000 1.287 231 F HN 0.521 nan 8.300 nan 0.000 0.446 232 L N 3.893 125.302 121.223 0.311 0.000 2.301 232 L HA 0.760 5.099 4.340 -0.001 0.000 0.278 232 L C -1.336 175.631 176.870 0.162 0.000 1.022 232 L CA -0.356 54.598 54.840 0.190 0.000 0.854 232 L CB 0.636 42.771 42.059 0.127 0.000 1.226 232 L HN 0.372 nan 8.230 nan 0.000 0.429 233 V N 5.051 125.081 119.914 0.193 0.000 2.472 233 V HA 0.700 4.819 4.120 -0.001 0.000 0.290 233 V C 0.950 177.113 176.094 0.114 0.000 1.037 233 V CA 0.079 62.477 62.300 0.164 0.000 0.908 233 V CB 0.943 32.924 31.823 0.263 0.000 0.985 233 V HN 0.822 nan 8.190 nan 0.000 0.454 234 G N 2.529 111.384 108.800 0.092 0.000 3.348 234 G HA2 0.365 4.325 3.960 -0.001 0.000 0.180 234 G HA3 0.365 4.325 3.960 -0.001 0.000 0.180 234 G C 1.325 176.280 174.900 0.092 0.000 1.915 234 G CA 0.433 45.583 45.100 0.082 0.000 0.937 234 G HN 0.957 nan 8.290 nan 0.000 0.564 235 G N 0.987 109.825 108.800 0.063 0.000 2.719 235 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.219 235 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.219 235 G C 2.084 177.024 174.900 0.067 0.000 1.234 235 G CA 2.597 47.727 45.100 0.050 0.000 0.788 235 G HN 1.129 nan 8.290 nan 0.000 0.619 236 A N 0.616 123.487 122.820 0.085 0.000 2.093 236 A HA -0.093 4.226 4.320 -0.001 0.000 0.222 236 A C 2.571 180.270 177.584 0.192 0.000 1.162 236 A CA 2.750 54.861 52.037 0.123 0.000 0.655 236 A CB -0.703 18.377 19.000 0.133 0.000 0.805 236 A HN 1.157 nan 8.150 nan 0.000 0.461 237 S N -1.352 114.455 115.700 0.179 0.000 2.660 237 S HA 0.252 4.721 4.470 -0.001 0.000 0.223 237 S C 1.069 175.778 174.600 0.181 0.000 0.963 237 S CA 0.653 58.929 58.200 0.126 0.000 0.932 237 S CB -0.324 62.879 63.200 0.004 0.000 0.775 237 S HN 0.441 nan 8.310 nan 0.000 0.531 238 L N -0.219 121.046 121.223 0.070 0.000 2.766 238 L HA 0.417 4.756 4.340 -0.001 0.000 0.242 238 L C 0.513 177.333 176.870 -0.083 0.000 1.136 238 L CA -0.105 54.664 54.840 -0.119 0.000 0.933 238 L CB 0.242 42.177 42.059 -0.208 0.000 1.241 238 L HN 0.123 nan 8.230 nan 0.000 0.522 239 K N -0.245 120.176 120.400 0.035 0.000 2.280 239 K HA 0.398 4.717 4.320 -0.001 0.000 0.234 239 K C -1.900 174.781 176.600 0.135 0.000 1.028 239 K CA -1.824 54.491 56.287 0.047 0.000 0.882 239 K CB 0.944 33.478 32.500 0.057 0.000 1.194 239 K HN -0.401 nan 8.250 nan 0.000 0.458 240 P HA -0.091 nan 4.420 nan 0.000 0.229 240 P C 0.766 178.198 177.300 0.220 0.000 1.160 240 P CA 0.924 64.123 63.100 0.165 0.000 0.777 240 P CB 0.243 31.994 31.700 0.086 0.000 0.814 241 E N -1.056 119.248 120.200 0.173 0.000 2.273 241 E HA -0.234 4.116 4.350 -0.001 0.000 0.198 241 E C 1.535 178.266 176.600 0.218 0.000 1.002 241 E CA 0.613 57.103 56.400 0.151 0.000 0.828 241 E CB -0.516 29.250 29.700 0.111 0.000 0.747 241 E HN 0.112 nan 8.360 nan 0.000 0.491 242 F N 0.297 120.340 119.950 0.156 0.000 2.161 242 F HA -0.208 4.318 4.527 -0.001 0.000 0.300 242 F C 1.959 177.832 175.800 0.122 0.000 1.089 242 F CA 1.098 59.198 58.000 0.166 0.000 1.282 242 F CB -0.299 38.891 39.000 0.317 0.000 1.010 242 F HN -0.105 nan 8.300 nan 0.000 0.485 243 V N 0.306 120.353 119.914 0.222 0.000 2.490 243 V HA -0.289 3.830 4.120 -0.001 0.000 0.250 243 V C 2.021 178.088 176.094 -0.045 0.000 1.061 243 V CA 2.218 64.555 62.300 0.061 0.000 1.064 243 V CB -0.624 31.309 31.823 0.184 0.000 0.670 243 V HN 0.311 nan 8.190 nan 0.000 0.461 244 D N -0.270 120.131 120.400 0.001 0.000 2.219 244 D HA -0.079 4.560 4.640 -0.001 0.000 0.205 244 D C 2.040 178.293 176.300 -0.078 0.000 0.970 244 D CA 1.197 55.184 54.000 -0.022 0.000 0.851 244 D CB 0.104 40.909 40.800 0.008 0.000 0.943 244 D HN 0.419 nan 8.370 nan 0.000 0.488 245 I N 0.698 121.183 120.570 -0.142 0.000 2.333 245 I HA -0.166 4.003 4.170 -0.001 0.000 0.246 245 I C 2.386 178.376 176.117 -0.211 0.000 1.106 245 I CA 0.437 61.630 61.300 -0.178 0.000 1.411 245 I CB -0.008 37.865 38.000 -0.211 0.000 1.082 245 I HN -0.112 nan 8.210 nan 0.000 0.420 246 I N 0.914 121.240 120.570 -0.407 0.000 2.248 246 I HA -0.336 3.833 4.170 -0.001 0.000 0.248 246 I C 2.251 178.299 176.117 -0.116 0.000 1.107 246 I CA 1.634 62.724 61.300 -0.350 0.000 1.373 246 I CB -0.330 37.395 38.000 -0.459 0.000 1.055 246 I HN 0.184 nan 8.210 nan 0.000 0.418 247 K N 0.523 120.875 120.400 -0.080 0.000 2.296 247 K HA 0.044 4.363 4.320 -0.001 0.000 0.200 247 K C 2.146 178.684 176.600 -0.105 0.000 1.048 247 K CA 0.944 57.209 56.287 -0.037 0.000 0.966 247 K CB -0.101 32.383 32.500 -0.028 0.000 0.754 247 K HN 0.279 nan 8.250 nan 0.000 0.466 248 A N 1.563 124.332 122.820 -0.085 0.000 2.067 248 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 248 A C 2.046 179.506 177.584 -0.207 0.000 1.158 248 A CA 1.783 53.787 52.037 -0.054 0.000 0.661 248 A CB -0.811 18.216 19.000 0.045 0.000 0.801 248 A HN 0.400 nan 8.150 nan 0.000 0.452 249 T N -1.421 112.920 114.554 -0.355 0.000 3.361 249 T HA 0.201 4.550 4.350 -0.001 0.000 0.251 249 T C 0.536 174.876 174.700 -0.599 0.000 1.131 249 T CA -0.005 61.624 62.100 -0.785 0.000 1.001 249 T CB -0.487 68.065 68.868 -0.527 0.000 1.003 249 T HN 0.622 nan 8.240 nan 0.000 0.558 250 Q N 0.000 119.482 119.800 -0.530 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 250 Q CA 0.000 55.483 55.803 -0.534 0.000 1.022 250 Q CB 0.000 28.401 28.738 -0.562 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481