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 1ml1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY 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 0.008 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 K N 2.909 123.317 120.400 0.014 0.000 2.144 3 K HA 0.668 4.985 4.320 -0.005 0.000 0.270 3 K C -2.674 173.954 176.600 0.047 0.000 1.005 3 K CA -1.860 54.439 56.287 0.020 0.000 0.932 3 K CB 0.569 33.076 32.500 0.011 0.000 1.021 3 K HN 0.265 nan 8.250 nan 0.000 0.462 4 P HA -0.052 nan 4.420 nan 0.000 0.274 4 P C -0.999 176.351 177.300 0.083 0.000 1.260 4 P CA -0.557 62.581 63.100 0.063 0.000 0.793 4 P CB 0.403 32.142 31.700 0.066 0.000 1.048 5 Q N 1.732 121.579 119.800 0.079 0.000 2.263 5 Q HA 0.046 4.383 4.340 -0.005 0.000 0.289 5 Q C -2.015 174.035 176.000 0.084 0.000 1.061 5 Q CA -1.225 54.626 55.803 0.079 0.000 0.927 5 Q CB -0.037 28.741 28.738 0.066 0.000 1.154 5 Q HN 0.239 nan 8.270 nan 0.000 0.378 6 P HA 0.234 nan 4.420 nan 0.000 0.276 6 P C -0.731 176.556 177.300 -0.020 0.000 1.244 6 P CA -0.023 63.111 63.100 0.056 0.000 0.801 6 P CB 0.940 32.651 31.700 0.020 0.000 1.006 7 I N 0.522 121.068 120.570 -0.040 0.000 2.498 7 I HA 0.498 4.665 4.170 -0.005 0.000 0.290 7 I C -0.259 175.796 176.117 -0.102 0.000 1.032 7 I CA -1.033 60.219 61.300 -0.081 0.000 1.073 7 I CB 2.214 40.214 38.000 0.000 0.000 1.251 7 I HN 0.307 nan 8.210 nan 0.000 0.426 8 A N 5.195 127.922 122.820 -0.155 0.000 2.431 8 A HA 0.826 5.143 4.320 -0.005 0.000 0.318 8 A C -0.360 177.237 177.584 0.022 0.000 1.330 8 A CA -0.456 51.544 52.037 -0.061 0.000 0.804 8 A CB 0.776 19.625 19.000 -0.252 0.000 1.135 8 A HN 0.751 nan 8.150 nan 0.000 0.483 9 A N 1.860 124.735 122.820 0.092 0.000 2.305 9 A HA 0.805 5.122 4.320 -0.005 0.000 0.322 9 A C 0.357 177.953 177.584 0.020 0.000 1.187 9 A CA 0.102 52.140 52.037 0.002 0.000 0.825 9 A CB 0.791 19.772 19.000 -0.032 0.000 1.164 9 A HN 1.926 nan 8.150 nan 0.000 0.498 10 A N 2.198 124.873 122.820 -0.241 0.000 2.305 10 A HA 0.633 4.950 4.320 -0.005 0.000 0.322 10 A C -0.201 177.189 177.584 -0.324 0.000 1.187 10 A CA -0.623 51.140 52.037 -0.457 0.000 0.825 10 A CB 0.414 18.851 19.000 -0.938 0.000 1.164 10 A HN 0.751 nan 8.150 nan 0.000 0.498 11 N N 2.142 120.757 118.700 -0.141 0.000 2.800 11 N HA 0.226 4.963 4.740 -0.005 0.000 0.240 11 N C -1.529 174.048 175.510 0.110 0.000 1.096 11 N CA -0.470 52.541 53.050 -0.066 0.000 0.877 11 N CB 0.163 38.617 38.487 -0.055 0.000 1.138 11 N HN 0.584 nan 8.380 nan 0.000 0.509 12 W N 4.654 125.901 121.300 -0.087 0.000 2.598 12 W HA 0.215 4.872 4.660 -0.005 0.000 0.396 12 W C 0.690 177.185 176.519 -0.041 0.000 1.142 12 W CA -0.766 56.542 57.345 -0.061 0.000 1.568 12 W CB -0.288 29.149 29.460 -0.038 0.000 1.637 12 W HN 0.183 nan 8.180 nan 0.000 0.417 16 G N 0.156 108.909 108.800 -0.080 0.000 2.406 16 G HA2 0.455 4.412 3.960 -0.005 0.000 0.680 16 G HA3 0.455 4.412 3.960 -0.005 0.000 0.680 16 G C -0.556 174.256 174.900 -0.146 0.000 1.338 16 G CA -0.096 44.877 45.100 -0.213 0.000 0.941 16 G HN 2.102 nan 8.290 nan 0.000 0.633 17 S N 0.891 116.470 115.700 -0.202 0.000 2.565 17 S HA 0.815 5.282 4.470 -0.005 0.000 0.290 17 S C -0.714 173.774 174.600 -0.186 0.000 1.150 17 S CA -0.581 57.549 58.200 -0.116 0.000 1.058 17 S CB 2.764 65.906 63.200 -0.098 0.000 1.032 17 S HN 0.641 nan 8.310 nan 0.000 0.510 18 P HA -0.199 nan 4.420 nan 0.000 0.216 18 P C 0.633 177.861 177.300 -0.120 0.000 1.154 18 P CA 1.482 64.542 63.100 -0.066 0.000 0.865 18 P CB -0.005 31.707 31.700 0.021 0.000 0.789 19 D N -0.440 119.897 120.400 -0.105 0.000 2.103 19 D HA -0.102 4.535 4.640 -0.005 0.000 0.199 19 D C 2.238 178.448 176.300 -0.151 0.000 0.978 19 D CA 1.233 55.170 54.000 -0.105 0.000 0.829 19 D CB -0.517 40.236 40.800 -0.078 0.000 0.981 19 D HN 0.162 nan 8.370 nan 0.000 0.464 20 S N 0.501 116.091 115.700 -0.182 0.000 2.370 20 S HA -0.105 4.362 4.470 -0.005 0.000 0.226 20 S C 2.256 176.672 174.600 -0.307 0.000 1.033 20 S CA 0.661 58.730 58.200 -0.219 0.000 1.011 20 S CB -0.275 62.789 63.200 -0.227 0.000 0.852 20 S HN 0.165 nan 8.310 nan 0.000 0.457 21 L N 1.562 122.541 121.223 -0.406 0.000 2.083 21 L HA -0.073 4.264 4.340 -0.005 0.000 0.209 21 L C 2.835 179.504 176.870 -0.335 0.000 1.083 21 L CA 1.533 56.037 54.840 -0.559 0.000 0.752 21 L CB -0.803 40.778 42.059 -0.798 0.000 0.899 21 L HN 0.507 nan 8.230 nan 0.000 0.433 22 S N -1.163 114.410 115.700 -0.213 0.000 2.447 22 S HA -0.169 4.297 4.470 -0.005 0.000 0.233 22 S C 1.714 176.224 174.600 -0.150 0.000 1.006 22 S CA 0.778 58.901 58.200 -0.130 0.000 0.957 22 S CB -0.214 62.938 63.200 -0.080 0.000 0.773 22 S HN 0.430 nan 8.310 nan 0.000 0.507 23 E N 0.958 121.051 120.200 -0.177 0.000 2.072 23 E HA 0.003 4.350 4.350 -0.005 0.000 0.191 23 E C 2.005 178.467 176.600 -0.229 0.000 0.985 23 E CA 0.942 57.243 56.400 -0.165 0.000 0.801 23 E CB -0.208 29.403 29.700 -0.148 0.000 0.750 23 E HN 0.512 nan 8.360 nan 0.000 0.452 24 L N 0.748 121.777 121.223 -0.324 0.000 2.017 24 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 24 L C 2.455 178.875 176.870 -0.750 0.000 1.073 24 L CA 1.051 55.566 54.840 -0.542 0.000 0.745 24 L CB -0.324 41.406 42.059 -0.548 0.000 0.894 24 L HN 0.219 nan 8.230 nan 0.000 0.432 25 I N -0.234 120.085 120.570 -0.417 0.000 2.335 25 I HA -0.334 3.833 4.170 -0.005 0.000 0.251 25 I C 2.028 178.041 176.117 -0.172 0.000 1.129 25 I CA 1.169 62.327 61.300 -0.237 0.000 1.402 25 I CB -0.400 37.574 38.000 -0.043 0.000 1.069 25 I HN 0.320 nan 8.210 nan 0.000 0.424 26 D N 0.702 121.008 120.400 -0.157 0.000 2.097 26 D HA -0.146 4.491 4.640 -0.005 0.000 0.197 26 D C 2.224 178.488 176.300 -0.060 0.000 0.984 26 D CA 0.957 54.906 54.000 -0.085 0.000 0.826 26 D CB -0.276 40.479 40.800 -0.075 0.000 0.973 26 D HN 0.272 nan 8.370 nan 0.000 0.460 27 L N 0.134 121.290 121.223 -0.111 0.000 2.012 27 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 27 L C 2.280 179.230 176.870 0.134 0.000 1.073 27 L CA 1.361 56.188 54.840 -0.021 0.000 0.748 27 L CB -0.226 41.789 42.059 -0.074 0.000 0.891 27 L HN -0.077 nan 8.230 nan 0.000 0.431 28 F N 0.616 120.555 119.950 -0.018 0.000 2.102 28 F HA -0.212 4.312 4.527 -0.004 0.000 0.298 28 F C 2.541 178.302 175.800 -0.064 0.000 1.105 28 F CA 1.068 59.003 58.000 -0.108 0.000 1.239 28 F CB -1.576 37.165 39.000 -0.432 0.000 0.991 28 F HN 0.234 nan 8.300 nan 0.000 0.474 29 N N 0.082 118.857 118.700 0.125 0.000 2.272 29 N HA -0.145 4.592 4.740 -0.005 0.000 0.185 29 N C 1.680 177.266 175.510 0.127 0.000 1.014 29 N CA 1.485 54.598 53.050 0.105 0.000 0.870 29 N CB -0.525 37.977 38.487 0.025 0.000 0.975 29 N HN 0.309 nan 8.380 nan 0.000 0.433 30 S N -1.694 114.078 115.700 0.120 0.000 2.614 30 S HA 0.183 4.650 4.470 -0.005 0.000 0.230 30 S C 0.371 175.052 174.600 0.135 0.000 0.952 30 S CA -0.511 57.745 58.200 0.094 0.000 0.949 30 S CB 0.115 63.349 63.200 0.057 0.000 0.786 30 S HN -0.113 nan 8.310 nan 0.000 0.478 31 T N 3.351 118.041 114.554 0.228 0.000 2.758 31 T HA 0.478 4.825 4.350 -0.005 0.000 0.285 31 T C -0.284 174.587 174.700 0.285 0.000 0.981 31 T CA -0.484 61.751 62.100 0.225 0.000 0.965 31 T CB 1.303 70.310 68.868 0.231 0.000 0.927 31 T HN 0.454 nan 8.240 nan 0.000 0.448 32 S N 4.052 119.860 115.700 0.180 0.000 2.475 32 S HA 0.570 5.037 4.470 -0.005 0.000 0.281 32 S C -0.110 174.572 174.600 0.136 0.000 1.198 32 S CA -0.854 57.444 58.200 0.162 0.000 1.063 32 S CB 0.362 63.613 63.200 0.085 0.000 0.972 32 S HN 0.582 nan 8.310 nan 0.000 0.486 33 I N 3.086 123.738 120.570 0.137 0.000 2.355 33 I HA 0.266 4.432 4.170 -0.005 0.000 0.288 33 I C 0.144 176.270 176.117 0.015 0.000 0.999 33 I CA -0.592 60.720 61.300 0.021 0.000 1.163 33 I CB 1.096 39.028 38.000 -0.113 0.000 1.316 33 I HN 0.586 nan 8.210 nan 0.000 0.454 34 N N 6.305 125.048 118.700 0.071 0.000 2.346 34 N HA 0.055 4.792 4.740 -0.005 0.000 0.225 34 N C -0.301 175.294 175.510 0.141 0.000 1.144 34 N CA 0.120 53.223 53.050 0.088 0.000 0.837 34 N CB -0.182 38.356 38.487 0.085 0.000 1.069 34 N HN 0.654 nan 8.380 nan 0.000 0.487 35 H N -2.489 116.578 119.070 -0.006 0.000 3.017 35 H HA 0.278 4.831 4.556 -0.005 0.000 0.346 35 H C -1.592 173.722 175.328 -0.023 0.000 1.286 35 H CA -0.708 55.331 56.048 -0.016 0.000 1.120 35 H CB 0.979 30.722 29.762 -0.031 0.000 1.860 35 H HN -0.222 nan 8.280 nan 0.000 0.542 36 D N 1.327 121.755 120.400 0.047 0.000 2.338 36 D HA 0.354 4.991 4.640 -0.005 0.000 0.255 36 D C -0.809 175.454 176.300 -0.061 0.000 1.237 36 D CA 0.065 54.047 54.000 -0.029 0.000 0.883 36 D CB 0.375 41.193 40.800 0.031 0.000 1.087 36 D HN 0.478 nan 8.370 nan 0.000 0.485 37 V N 3.666 123.461 119.914 -0.198 0.000 2.969 37 V HA 0.385 4.502 4.120 -0.005 0.000 0.304 37 V C -1.659 174.296 176.094 -0.231 0.000 1.192 37 V CA -0.793 61.382 62.300 -0.208 0.000 0.962 37 V CB 2.204 33.818 31.823 -0.350 0.000 1.045 37 V HN 0.484 nan 8.190 nan 0.000 0.428 38 Q N 4.651 124.334 119.800 -0.194 0.000 2.303 38 Q HA 0.551 4.888 4.340 -0.005 0.000 0.257 38 Q C -0.975 174.779 176.000 -0.410 0.000 0.941 38 Q CA 0.002 55.657 55.803 -0.246 0.000 0.931 38 Q CB 1.024 29.683 28.738 -0.132 0.000 1.215 38 Q HN 0.905 nan 8.270 nan 0.000 0.437 39 C N 3.651 122.585 119.300 -0.609 0.000 2.341 39 C HA 0.804 5.261 4.460 -0.005 0.000 0.338 39 C C -0.495 174.059 174.990 -0.726 0.000 1.257 39 C CA -0.780 57.730 59.018 -0.847 0.000 1.883 39 C CB 0.691 27.377 27.740 -1.756 0.000 2.334 39 C HN 0.663 nan 8.230 nan 0.000 0.524 40 V N 3.695 123.280 119.914 -0.547 0.000 2.588 40 V HA 0.510 4.627 4.120 -0.005 0.000 0.304 40 V C -0.527 175.359 176.094 -0.346 0.000 1.042 40 V CA -0.460 61.545 62.300 -0.491 0.000 0.877 40 V CB 1.861 33.340 31.823 -0.572 0.000 0.996 40 V HN 0.652 nan 8.190 nan 0.000 0.425 41 V N 3.952 123.679 119.914 -0.310 0.000 2.326 41 V HA 0.743 4.860 4.120 -0.005 0.000 0.281 41 V C 0.391 176.259 176.094 -0.375 0.000 1.015 41 V CA -0.434 61.581 62.300 -0.475 0.000 0.823 41 V CB 1.455 32.943 31.823 -0.558 0.000 1.009 41 V HN 0.997 nan 8.190 nan 0.000 0.436 42 A N 4.548 127.161 122.820 -0.345 0.000 2.305 42 A HA 0.964 5.281 4.320 -0.005 0.000 0.322 42 A C 0.209 177.726 177.584 -0.112 0.000 1.187 42 A CA 0.029 51.966 52.037 -0.166 0.000 0.825 42 A CB 1.200 20.133 19.000 -0.112 0.000 1.164 42 A HN 1.150 nan 8.150 nan 0.000 0.498 43 S N 0.469 116.163 115.700 -0.009 0.000 2.703 43 S HA 0.786 5.253 4.470 -0.005 0.000 0.273 43 S C -0.123 174.494 174.600 0.028 0.000 1.178 43 S CA -0.032 58.216 58.200 0.081 0.000 0.838 43 S CB 0.649 64.005 63.200 0.259 0.000 1.178 43 S HN 1.351 nan 8.310 nan 0.000 0.494 44 T N -0.220 114.317 114.554 -0.029 0.000 2.884 44 T HA 0.508 4.855 4.350 -0.005 0.000 0.277 44 T C 1.293 175.898 174.700 -0.158 0.000 0.976 44 T CA -0.285 61.736 62.100 -0.132 0.000 0.956 44 T CB -0.149 68.527 68.868 -0.319 0.000 1.113 44 T HN 0.971 nan 8.240 nan 0.000 0.554 45 F N 0.623 120.513 119.950 -0.101 0.000 2.192 45 F HA -0.101 4.423 4.527 -0.005 0.000 0.301 45 F C 2.223 177.956 175.800 -0.111 0.000 1.079 45 F CA 1.036 58.966 58.000 -0.117 0.000 1.303 45 F CB -1.905 37.009 39.000 -0.144 0.000 1.024 45 F HN 0.346 nan 8.300 nan 0.000 0.494 46 V N -0.383 119.051 119.914 -0.801 0.000 2.252 46 V HA -0.311 3.806 4.120 -0.005 0.000 0.249 46 V C 2.185 178.092 176.094 -0.312 0.000 1.056 46 V CA 2.497 64.438 62.300 -0.599 0.000 1.022 46 V CB -1.222 30.061 31.823 -0.899 0.000 0.641 46 V HN 0.514 nan 8.190 nan 0.000 0.445 47 H N -0.924 118.118 119.070 -0.047 0.000 2.592 47 H HA 0.301 4.853 4.556 -0.005 0.000 0.265 47 H C 2.004 177.411 175.328 0.132 0.000 0.955 47 H CA 0.704 56.795 56.048 0.071 0.000 1.175 47 H CB 0.376 30.230 29.762 0.153 0.000 1.433 47 H HN 0.373 nan 8.280 nan 0.000 0.537 48 L N 1.398 122.737 121.223 0.194 0.000 2.079 48 L HA -0.071 4.266 4.340 -0.005 0.000 0.210 48 L C 2.364 179.397 176.870 0.271 0.000 1.081 48 L CA 1.605 56.571 54.840 0.211 0.000 0.752 48 L CB -0.840 41.317 42.059 0.163 0.000 0.896 48 L HN 0.194 nan 8.230 nan 0.000 0.433 49 A N -1.216 121.760 122.820 0.260 0.000 1.929 49 A HA -0.203 4.114 4.320 -0.005 0.000 0.216 49 A C 2.350 180.060 177.584 0.210 0.000 1.176 49 A CA 1.686 53.909 52.037 0.310 0.000 0.628 49 A CB -0.537 18.627 19.000 0.274 0.000 0.816 49 A HN 0.512 nan 8.150 nan 0.000 0.444 50 M N 0.554 120.263 119.600 0.181 0.000 2.059 50 M HA -0.160 4.317 4.480 -0.005 0.000 0.259 50 M C 2.396 178.777 176.300 0.135 0.000 1.072 50 M CA 2.638 58.023 55.300 0.142 0.000 1.117 50 M CB -0.685 31.999 32.600 0.141 0.000 1.320 50 M HN 0.586 nan 8.290 nan 0.000 0.408 51 T N -1.183 113.476 114.554 0.175 0.000 2.746 51 T HA -0.184 4.162 4.350 -0.005 0.000 0.267 51 T C 1.950 176.712 174.700 0.103 0.000 1.039 51 T CA 1.432 63.621 62.100 0.148 0.000 1.142 51 T CB -0.605 68.363 68.868 0.166 0.000 0.866 51 T HN 0.314 nan 8.240 nan 0.000 0.444 52 K N 1.143 121.616 120.400 0.123 0.000 2.281 52 K HA -0.110 4.206 4.320 -0.005 0.000 0.203 52 K C 2.147 178.772 176.600 0.042 0.000 1.046 52 K CA 1.446 57.784 56.287 0.085 0.000 0.938 52 K CB -0.214 32.354 32.500 0.112 0.000 0.737 52 K HN 0.625 nan 8.250 nan 0.000 0.458 53 E N -0.401 119.831 120.200 0.054 0.000 2.372 53 E HA -0.011 4.336 4.350 -0.005 0.000 0.201 53 E C 1.753 178.369 176.600 0.028 0.000 0.938 53 E CA 0.113 56.531 56.400 0.030 0.000 0.944 53 E CB 0.339 30.059 29.700 0.034 0.000 0.937 53 E HN 0.146 nan 8.360 nan 0.000 0.495 54 R N -0.064 120.460 120.500 0.040 0.000 2.189 54 R HA 0.127 4.464 4.340 -0.005 0.000 0.203 54 R C 0.494 176.805 176.300 0.018 0.000 1.012 54 R CA -0.114 56.002 56.100 0.027 0.000 1.015 54 R CB 0.237 30.556 30.300 0.031 0.000 0.938 54 R HN -0.031 nan 8.270 nan 0.000 0.472 55 L N 1.455 122.694 121.223 0.026 0.000 2.361 55 L HA 0.087 4.424 4.340 -0.005 0.000 0.278 55 L C 0.459 177.337 176.870 0.014 0.000 1.113 55 L CA 0.614 55.457 54.840 0.005 0.000 0.849 55 L CB 1.519 43.583 42.059 0.008 0.000 1.155 55 L HN 0.147 nan 8.230 nan 0.000 0.452 56 S N 2.138 117.844 115.700 0.010 0.000 2.559 56 S HA 0.129 4.596 4.470 -0.005 0.000 0.226 56 S C 0.751 175.379 174.600 0.047 0.000 1.030 56 S CA -0.239 57.974 58.200 0.022 0.000 0.956 56 S CB -0.404 62.796 63.200 0.001 0.000 0.900 56 S HN 0.705 nan 8.310 nan 0.000 0.510 57 H N 4.267 123.317 119.070 -0.033 0.000 3.094 57 H HA 0.120 4.672 4.556 -0.006 0.000 0.320 57 H C -1.855 173.543 175.328 0.116 0.000 1.000 57 H CA -0.551 55.518 56.048 0.036 0.000 1.413 57 H CB 1.067 30.826 29.762 -0.005 0.000 1.405 57 H HN 0.074 nan 8.280 nan 0.000 0.586 58 P HA -0.090 nan 4.420 nan 0.000 0.219 58 P C 0.762 178.210 177.300 0.247 0.000 1.146 58 P CA 1.544 64.712 63.100 0.113 0.000 0.808 58 P CB 0.276 31.964 31.700 -0.020 0.000 0.779 59 K N -2.270 118.460 120.400 0.550 0.000 2.426 59 K HA 0.116 4.433 4.320 -0.005 0.000 0.193 59 K C 0.147 176.743 176.600 -0.007 0.000 1.028 59 K CA 0.045 56.457 56.287 0.207 0.000 1.047 59 K CB -0.017 32.526 32.500 0.072 0.000 0.821 59 K HN 0.129 nan 8.250 nan 0.000 0.513 60 F N -0.053 119.887 119.950 -0.016 0.000 2.399 60 F HA 0.402 4.927 4.527 -0.004 0.000 0.328 60 F C 0.167 175.893 175.800 -0.123 0.000 1.084 60 F CA -0.968 56.955 58.000 -0.128 0.000 1.053 60 F CB 1.358 40.297 39.000 -0.102 0.000 1.209 60 F HN -0.391 nan 8.300 nan 0.000 0.502 61 V N 3.599 123.482 119.914 -0.051 0.000 3.114 61 V HA 0.612 4.728 4.120 -0.005 0.000 0.308 61 V C -0.984 175.014 176.094 -0.159 0.000 1.168 61 V CA -0.878 61.341 62.300 -0.136 0.000 1.015 61 V CB 2.481 34.099 31.823 -0.342 0.000 1.050 61 V HN 0.620 nan 8.190 nan 0.000 0.433 62 I N 2.383 122.912 120.570 -0.069 0.000 2.750 62 I HA 1.024 5.191 4.170 -0.005 0.000 0.308 62 I C -0.354 175.783 176.117 0.035 0.000 1.016 62 I CA -0.556 60.722 61.300 -0.036 0.000 1.098 62 I CB 2.023 40.047 38.000 0.039 0.000 1.279 62 I HN 0.774 nan 8.210 nan 0.000 0.454 63 A N 3.160 126.002 122.820 0.037 0.000 2.556 63 A HA 0.889 5.206 4.320 -0.005 0.000 0.294 63 A C -0.719 176.928 177.584 0.105 0.000 1.091 63 A CA -0.594 51.527 52.037 0.140 0.000 0.704 63 A CB 1.458 20.541 19.000 0.137 0.000 1.300 63 A HN 1.176 nan 8.150 nan 0.000 0.406 64 A N 0.011 122.912 122.820 0.135 0.000 2.316 64 A HA 0.545 4.862 4.320 -0.005 0.000 0.284 64 A C 0.532 178.126 177.584 0.017 0.000 1.115 64 A CA -0.310 51.772 52.037 0.074 0.000 0.812 64 A CB 0.413 19.457 19.000 0.074 0.000 1.064 64 A HN 0.877 nan 8.150 nan 0.000 0.489 65 Q N -0.163 119.626 119.800 -0.018 0.000 2.435 65 Q HA 0.006 4.343 4.340 -0.005 0.000 0.207 65 Q C -0.036 175.917 176.000 -0.079 0.000 0.956 65 Q CA 0.888 56.653 55.803 -0.064 0.000 0.917 65 Q CB 0.094 28.777 28.738 -0.091 0.000 0.997 65 Q HN 0.794 nan 8.270 nan 0.000 0.497 66 N N -1.959 116.695 118.700 -0.077 0.000 3.533 66 N HA 0.400 5.137 4.740 -0.005 0.000 0.229 66 N C -2.281 173.159 175.510 -0.117 0.000 1.418 66 N CA -0.103 52.885 53.050 -0.104 0.000 0.880 66 N CB 0.882 39.296 38.487 -0.122 0.000 1.415 66 N HN -0.044 nan 8.380 nan 0.000 0.491 67 A N -0.381 122.355 122.820 -0.139 0.000 2.427 67 A HA 0.663 4.979 4.320 -0.005 0.000 0.298 67 A C 0.584 178.093 177.584 -0.126 0.000 1.036 67 A CA -0.119 51.832 52.037 -0.142 0.000 0.701 67 A CB 1.174 20.050 19.000 -0.205 0.000 1.250 67 A HN 0.797 nan 8.150 nan 0.000 0.412 68 G N 0.894 109.630 108.800 -0.108 0.000 2.683 68 G HA2 0.349 4.306 3.960 -0.005 0.000 0.213 68 G HA3 0.349 4.306 3.960 -0.005 0.000 0.213 68 G C 0.303 175.156 174.900 -0.079 0.000 1.142 68 G CA 0.801 45.843 45.100 -0.097 0.000 0.793 68 G HN 1.273 nan 8.290 nan 0.000 0.534 69 N N -3.733 114.920 118.700 -0.077 0.000 3.356 69 N HA 0.416 5.153 4.740 -0.005 0.000 0.246 69 N C 0.766 176.243 175.510 -0.055 0.000 1.480 69 N CA 0.012 53.026 53.050 -0.060 0.000 0.877 69 N CB 0.463 38.922 38.487 -0.047 0.000 1.431 69 N HN -0.022 nan 8.380 nan 0.000 0.500 70 A N -0.466 122.331 122.820 -0.038 0.000 1.978 70 A HA -0.185 4.131 4.320 -0.005 0.000 0.220 70 A C 1.265 178.847 177.584 -0.003 0.000 1.170 70 A CA 1.927 53.953 52.037 -0.020 0.000 0.636 70 A CB -1.002 17.992 19.000 -0.011 0.000 0.810 70 A HN 0.740 nan 8.150 nan 0.000 0.448 71 D N 0.272 120.666 120.400 -0.011 0.000 2.117 71 D HA 0.054 4.691 4.640 -0.005 0.000 0.198 71 D C 1.432 177.733 176.300 0.001 0.000 0.982 71 D CA 1.087 55.085 54.000 -0.003 0.000 0.828 71 D CB -0.275 40.517 40.800 -0.014 0.000 0.967 71 D HN 0.488 nan 8.370 nan 0.000 0.464 81 A N 0.976 123.884 122.820 0.145 0.000 1.877 81 A HA -0.194 4.123 4.320 -0.005 0.000 0.216 81 A C 2.353 180.010 177.584 0.123 0.000 1.186 81 A CA 2.568 54.680 52.037 0.125 0.000 0.620 81 A CB -0.671 18.370 19.000 0.069 0.000 0.822 81 A HN 0.553 nan 8.150 nan 0.000 0.443 82 S N 0.115 115.874 115.700 0.099 0.000 2.356 82 S HA -0.103 4.364 4.470 -0.005 0.000 0.223 82 S C 1.931 176.627 174.600 0.160 0.000 1.032 82 S CA 1.442 59.700 58.200 0.097 0.000 1.005 82 S CB -0.811 62.413 63.200 0.040 0.000 0.867 82 S HN 0.419 nan 8.310 nan 0.000 0.449 83 L N 0.833 122.169 121.223 0.187 0.000 2.046 83 L HA -0.114 4.223 4.340 -0.005 0.000 0.208 83 L C 2.922 179.981 176.870 0.315 0.000 1.077 83 L CA 1.658 56.664 54.840 0.277 0.000 0.747 83 L CB -0.462 41.783 42.059 0.310 0.000 0.896 83 L HN 0.293 nan 8.230 nan 0.000 0.432 84 K N 0.488 121.052 120.400 0.273 0.000 2.009 84 K HA -0.202 4.115 4.320 -0.005 0.000 0.210 84 K C 1.655 178.280 176.600 0.043 0.000 1.049 84 K CA 1.819 58.112 56.287 0.011 0.000 0.929 84 K CB -0.367 32.097 32.500 -0.060 0.000 0.714 84 K HN 0.205 nan 8.250 nan 0.000 0.440 85 D N -0.582 119.874 120.400 0.093 0.000 2.144 85 D HA -0.160 4.477 4.640 -0.005 0.000 0.199 85 D C 1.613 177.985 176.300 0.119 0.000 0.984 85 D CA 0.848 54.896 54.000 0.081 0.000 0.834 85 D CB -0.308 40.543 40.800 0.086 0.000 0.955 85 D HN 0.227 nan 8.370 nan 0.000 0.465 86 F N 0.540 120.509 119.950 0.032 0.000 2.451 86 F HA 0.083 4.606 4.527 -0.006 0.000 0.299 86 F C 1.461 177.281 175.800 0.035 0.000 1.101 86 F CA 1.358 59.381 58.000 0.038 0.000 1.436 86 F CB 0.211 39.245 39.000 0.057 0.000 1.074 86 F HN 0.099 nan 8.300 nan 0.000 0.553 87 G N 0.604 109.432 108.800 0.047 0.000 2.141 87 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.195 87 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.195 87 G C -0.610 174.326 174.900 0.061 0.000 1.012 87 G CA -0.024 45.058 45.100 -0.031 0.000 0.696 87 G HN 0.294 nan 8.290 nan 0.000 0.508 88 V N 1.011 121.019 119.914 0.156 0.000 2.417 88 V HA 0.460 4.577 4.120 -0.005 0.000 0.291 88 V C 0.561 176.715 176.094 0.099 0.000 1.024 88 V CA -0.701 61.731 62.300 0.220 0.000 0.861 88 V CB 1.684 33.720 31.823 0.355 0.000 0.985 88 V HN 0.287 nan 8.190 nan 0.000 0.436 89 N N 2.466 121.251 118.700 0.141 0.000 2.197 89 N HA 0.096 4.833 4.740 -0.005 0.000 0.201 89 N C -0.462 175.170 175.510 0.203 0.000 1.148 89 N CA 0.206 53.246 53.050 -0.017 0.000 0.883 89 N CB 0.752 39.252 38.487 0.021 0.000 1.012 89 N HN 0.603 nan 8.380 nan 0.000 0.507 90 W N 0.911 122.336 121.300 0.209 0.000 2.706 90 W HA 0.668 5.324 4.660 -0.007 0.000 0.346 90 W C -0.319 176.346 176.519 0.242 0.000 1.071 90 W CA -0.518 56.955 57.345 0.212 0.000 1.206 90 W CB 1.435 30.950 29.460 0.091 0.000 1.413 90 W HN -0.311 nan 8.180 nan 0.000 0.542 91 I N 1.650 122.432 120.570 0.355 0.000 2.775 91 I HA 0.455 4.622 4.170 -0.005 0.000 0.295 91 I C -1.516 174.650 176.117 0.082 0.000 1.287 91 I CA -0.994 60.384 61.300 0.129 0.000 1.029 91 I CB 1.665 39.580 38.000 -0.143 0.000 1.282 91 I HN 0.046 nan 8.210 nan 0.000 0.426 92 V N 7.500 127.439 119.914 0.042 0.000 2.383 92 V HA 0.497 4.614 4.120 -0.005 0.000 0.275 92 V C -0.101 175.989 176.094 -0.006 0.000 1.036 92 V CA -0.282 62.039 62.300 0.035 0.000 0.889 92 V CB 1.181 33.017 31.823 0.021 0.000 0.985 92 V HN 0.457 nan 8.190 nan 0.000 0.459 93 L N 3.169 124.393 121.223 0.001 0.000 2.333 93 L HA 0.779 5.116 4.340 -0.005 0.000 0.263 93 L C 1.083 177.959 176.870 0.011 0.000 1.014 93 L CA -0.507 54.321 54.840 -0.020 0.000 0.820 93 L CB 1.953 43.973 42.059 -0.065 0.000 1.352 93 L HN 0.784 nan 8.230 nan 0.000 0.421 94 G N -0.213 108.590 108.800 0.005 0.000 2.153 94 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.252 94 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.252 94 G C 0.335 175.253 174.900 0.030 0.000 0.994 94 G CA 0.165 45.272 45.100 0.011 0.000 0.698 94 G HN 0.787 nan 8.290 nan 0.000 0.521 95 H N 1.136 120.184 119.070 -0.037 0.000 2.948 95 H HA 0.223 4.776 4.556 -0.005 0.000 0.351 95 H C 2.241 177.547 175.328 -0.038 0.000 1.079 95 H CA 1.174 57.201 56.048 -0.034 0.000 1.407 95 H CB 0.914 30.650 29.762 -0.044 0.000 1.373 95 H HN 0.463 nan 8.280 nan 0.000 0.605 96 S N 3.471 118.965 115.700 -0.343 0.000 2.412 96 S HA -0.350 4.117 4.470 -0.005 0.000 0.246 96 S C 1.795 176.184 174.600 -0.351 0.000 1.073 96 S CA 1.894 60.038 58.200 -0.093 0.000 1.186 96 S CB -0.546 62.726 63.200 0.120 0.000 1.084 96 S HN 0.875 nan 8.310 nan 0.000 0.434 97 E N 2.302 122.237 120.200 -0.443 0.000 2.160 97 E HA -0.217 4.130 4.350 -0.005 0.000 0.195 97 E C 2.099 178.527 176.600 -0.288 0.000 0.991 97 E CA 1.116 57.013 56.400 -0.839 0.000 0.810 97 E CB -0.585 28.818 29.700 -0.495 0.000 0.742 97 E HN 0.589 nan 8.360 nan 0.000 0.466 98 R N 0.697 121.185 120.500 -0.021 0.000 2.120 98 R HA 0.003 4.340 4.340 -0.005 0.000 0.234 98 R C 2.520 178.860 176.300 0.067 0.000 1.123 98 R CA 1.233 57.397 56.100 0.107 0.000 0.975 98 R CB -0.310 29.997 30.300 0.012 0.000 0.866 98 R HN 0.312 nan 8.270 nan 0.000 0.446 99 R N -0.138 120.355 120.500 -0.012 0.000 2.057 99 R HA -0.029 4.307 4.340 -0.005 0.000 0.224 99 R C 2.363 178.733 176.300 0.118 0.000 1.136 99 R CA 1.423 57.558 56.100 0.058 0.000 0.968 99 R CB -0.319 30.036 30.300 0.092 0.000 0.863 99 R HN 0.414 nan 8.270 nan 0.000 0.433 100 W N -0.498 120.857 121.300 0.092 0.000 2.576 100 W HA 0.028 4.684 4.660 -0.006 0.000 0.275 100 W C 1.303 177.858 176.519 0.060 0.000 1.241 100 W CA 0.160 57.546 57.345 0.069 0.000 1.328 100 W CB -0.673 28.823 29.460 0.061 0.000 1.092 100 W HN 0.024 nan 8.180 nan 0.000 0.586 101 Y N 0.515 120.595 120.300 -0.366 0.000 2.262 101 Y HA -0.021 4.526 4.550 -0.005 0.000 0.295 101 Y C 1.983 177.612 175.900 -0.452 0.000 1.121 101 Y CA 1.535 59.368 58.100 -0.444 0.000 1.144 101 Y CB -0.770 37.142 38.460 -0.912 0.000 1.043 101 Y HN -0.222 nan 8.280 nan 0.000 0.528 102 Y N -0.212 120.084 120.300 -0.006 0.000 2.466 102 Y HA 0.280 4.827 4.550 -0.005 0.000 0.272 102 Y C 1.707 177.587 175.900 -0.033 0.000 1.169 102 Y CA 0.293 58.381 58.100 -0.020 0.000 1.285 102 Y CB -0.024 38.437 38.460 0.002 0.000 1.078 102 Y HN 0.191 nan 8.280 nan 0.000 0.523 103 G N 1.244 110.089 108.800 0.076 0.000 2.246 103 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.273 103 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.273 103 G C -0.290 174.647 174.900 0.062 0.000 1.055 103 G CA -0.089 45.047 45.100 0.060 0.000 0.851 103 G HN 0.452 nan 8.290 nan 0.000 0.500 104 E N 1.138 121.379 120.200 0.068 0.000 2.259 104 E HA 0.387 4.734 4.350 -0.005 0.000 0.281 104 E C 1.234 177.855 176.600 0.036 0.000 1.037 104 E CA 0.290 56.715 56.400 0.041 0.000 0.854 104 E CB 0.715 30.431 29.700 0.027 0.000 1.051 104 E HN 0.493 nan 8.360 nan 0.000 0.409 105 T N 0.772 115.341 114.554 0.025 0.000 2.816 105 T HA 0.108 4.455 4.350 -0.005 0.000 0.282 105 T C 1.115 175.823 174.700 0.014 0.000 0.993 105 T CA -0.818 61.296 62.100 0.023 0.000 0.994 105 T CB 0.705 69.584 68.868 0.018 0.000 1.025 105 T HN 0.242 nan 8.240 nan 0.000 0.529 106 N N 0.814 119.521 118.700 0.013 0.000 2.149 106 N HA -0.116 4.621 4.740 -0.005 0.000 0.188 106 N C 1.691 177.199 175.510 -0.003 0.000 1.019 106 N CA 1.333 54.385 53.050 0.002 0.000 0.857 106 N CB -0.493 37.992 38.487 -0.002 0.000 0.997 106 N HN 0.679 nan 8.380 nan 0.000 0.426 107 E N 0.611 120.811 120.200 0.000 0.000 2.072 107 E HA 0.003 4.349 4.350 -0.005 0.000 0.191 107 E C 2.093 178.688 176.600 -0.008 0.000 0.985 107 E CA 0.444 56.843 56.400 -0.002 0.000 0.801 107 E CB -0.242 29.460 29.700 0.003 0.000 0.750 107 E HN 0.393 nan 8.360 nan 0.000 0.452 108 I N 0.220 120.786 120.570 -0.007 0.000 2.202 108 I HA -0.222 3.944 4.170 -0.005 0.000 0.242 108 I C 2.409 178.511 176.117 -0.025 0.000 1.091 108 I CA 1.007 62.299 61.300 -0.014 0.000 1.368 108 I CB -0.283 37.712 38.000 -0.007 0.000 1.058 108 I HN 0.098 nan 8.210 nan 0.000 0.410 109 V N 0.418 120.319 119.914 -0.022 0.000 2.515 109 V HA -0.164 3.953 4.120 -0.005 0.000 0.250 109 V C 2.484 178.550 176.094 -0.046 0.000 1.058 109 V CA 1.729 64.009 62.300 -0.034 0.000 1.064 109 V CB -0.537 31.272 31.823 -0.024 0.000 0.675 109 V HN 0.332 nan 8.190 nan 0.000 0.461 110 A N 0.236 123.033 122.820 -0.038 0.000 1.877 110 A HA -0.227 4.089 4.320 -0.005 0.000 0.216 110 A C 2.003 179.556 177.584 -0.052 0.000 1.186 110 A CA 2.066 54.076 52.037 -0.045 0.000 0.620 110 A CB -0.930 18.054 19.000 -0.026 0.000 0.822 110 A HN 0.606 nan 8.150 nan 0.000 0.443 111 D N -0.312 120.063 120.400 -0.041 0.000 2.117 111 D HA -0.119 4.518 4.640 -0.005 0.000 0.197 111 D C 1.940 178.205 176.300 -0.057 0.000 0.987 111 D CA 1.299 55.274 54.000 -0.041 0.000 0.829 111 D CB -0.238 40.544 40.800 -0.031 0.000 0.961 111 D HN 0.488 nan 8.370 nan 0.000 0.460 112 K N 0.350 120.711 120.400 -0.065 0.000 2.057 112 K HA -0.068 4.249 4.320 -0.005 0.000 0.207 112 K C 2.198 178.734 176.600 -0.106 0.000 1.049 112 K CA 0.517 56.752 56.287 -0.086 0.000 0.931 112 K CB -0.026 32.420 32.500 -0.089 0.000 0.714 112 K HN -0.001 nan 8.250 nan 0.000 0.440 113 V N 1.354 121.207 119.914 -0.102 0.000 2.343 113 V HA -0.252 3.864 4.120 -0.005 0.000 0.247 113 V C 2.356 178.377 176.094 -0.122 0.000 1.051 113 V CA 2.036 64.263 62.300 -0.122 0.000 1.036 113 V CB -0.630 31.113 31.823 -0.134 0.000 0.654 113 V HN 0.350 nan 8.190 nan 0.000 0.451 114 A N -0.014 122.744 122.820 -0.104 0.000 1.902 114 A HA -0.123 4.194 4.320 -0.005 0.000 0.217 114 A C 2.430 179.975 177.584 -0.064 0.000 1.181 114 A CA 2.150 54.133 52.037 -0.089 0.000 0.623 114 A CB -0.812 18.148 19.000 -0.066 0.000 0.818 114 A HN 0.564 nan 8.150 nan 0.000 0.443 115 A N -0.109 122.675 122.820 -0.060 0.000 1.877 115 A HA 0.150 4.467 4.320 -0.005 0.000 0.216 115 A C 2.541 180.108 177.584 -0.029 0.000 1.186 115 A CA 2.225 54.237 52.037 -0.042 0.000 0.620 115 A CB -1.134 17.835 19.000 -0.052 0.000 0.822 115 A HN 1.092 nan 8.150 nan 0.000 0.443 116 A N -0.575 122.197 122.820 -0.079 0.000 1.883 116 A HA -0.057 4.260 4.320 -0.005 0.000 0.217 116 A C 2.253 179.896 177.584 0.098 0.000 1.186 116 A CA 1.948 53.936 52.037 -0.083 0.000 0.624 116 A CB -1.077 17.775 19.000 -0.246 0.000 0.822 116 A HN 0.423 nan 8.150 nan 0.000 0.444 117 V N -0.157 119.758 119.914 0.002 0.000 2.332 117 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 117 V C 3.071 179.172 176.094 0.012 0.000 1.055 117 V CA 2.011 64.304 62.300 -0.011 0.000 1.038 117 V CB -1.256 30.514 31.823 -0.088 0.000 0.651 117 V HN 0.644 nan 8.190 nan 0.000 0.450 118 A N -0.262 122.563 122.820 0.009 0.000 1.908 118 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 118 A C 2.347 179.954 177.584 0.038 0.000 1.181 118 A CA 2.295 54.339 52.037 0.012 0.000 0.627 118 A CB -0.714 18.290 19.000 0.006 0.000 0.818 118 A HN 0.537 nan 8.150 nan 0.000 0.445 119 S N -1.362 114.398 115.700 0.099 0.000 2.603 119 S HA 0.309 4.776 4.470 -0.005 0.000 0.229 119 S C 1.314 175.950 174.600 0.061 0.000 0.972 119 S CA 0.937 59.219 58.200 0.137 0.000 0.935 119 S CB -0.225 63.163 63.200 0.313 0.000 0.769 119 S HN 1.751 nan 8.310 nan 0.000 0.536 120 G N 0.669 109.493 108.800 0.039 0.000 2.140 120 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.211 120 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.211 120 G C -0.119 174.669 174.900 -0.187 0.000 1.013 120 G CA -0.520 44.528 45.100 -0.087 0.000 0.705 120 G HN 0.390 nan 8.290 nan 0.000 0.508 121 F N -0.145 119.736 119.950 -0.115 0.000 2.380 121 F HA 0.787 5.310 4.527 -0.006 0.000 0.321 121 F C 0.960 176.587 175.800 -0.289 0.000 1.103 121 F CA -0.913 56.990 58.000 -0.160 0.000 1.067 121 F CB 1.007 39.943 39.000 -0.106 0.000 1.265 121 F HN -0.075 nan 8.300 nan 0.000 0.517 122 M N 2.511 121.928 119.600 -0.305 0.000 2.129 122 M HA 0.329 4.805 4.480 -0.005 0.000 0.348 122 M C -1.054 175.011 176.300 -0.391 0.000 1.116 122 M CA -0.518 54.356 55.300 -0.710 0.000 1.022 122 M CB 1.111 32.545 32.600 -1.944 0.000 1.599 122 M HN 0.143 nan 8.290 nan 0.000 0.449 123 V N 5.667 125.443 119.914 -0.230 0.000 2.435 123 V HA 0.479 4.596 4.120 -0.005 0.000 0.290 123 V C 0.161 176.251 176.094 -0.006 0.000 1.030 123 V CA -0.605 61.648 62.300 -0.078 0.000 0.881 123 V CB 1.927 33.690 31.823 -0.100 0.000 0.983 123 V HN 0.656 nan 8.190 nan 0.000 0.445 124 I N 4.494 125.117 120.570 0.087 0.000 2.307 124 I HA 0.515 4.681 4.170 -0.005 0.000 0.287 124 I C 0.548 176.699 176.117 0.057 0.000 1.054 124 I CA -0.241 61.128 61.300 0.115 0.000 1.218 124 I CB 1.228 39.334 38.000 0.177 0.000 1.398 124 I HN 0.684 nan 8.210 nan 0.000 0.475 125 A N 6.377 129.213 122.820 0.027 0.000 2.276 125 A HA 0.494 4.811 4.320 -0.005 0.000 0.300 125 A C -0.230 177.369 177.584 0.025 0.000 1.235 125 A CA -0.356 51.684 52.037 0.005 0.000 0.867 125 A CB 0.229 19.210 19.000 -0.033 0.000 1.137 125 A HN 0.774 nan 8.150 nan 0.000 0.527 126 C N 3.324 122.636 119.300 0.021 0.000 2.401 126 C HA 0.735 5.192 4.460 -0.005 0.000 0.365 126 C C 0.477 175.462 174.990 -0.008 0.000 1.250 126 C CA -0.386 58.632 59.018 0.001 0.000 2.131 126 C CB -0.792 26.934 27.740 -0.022 0.000 2.445 126 C HN 0.770 nan 8.230 nan 0.000 0.550 127 I N 0.286 120.855 120.570 -0.002 0.000 3.095 127 I HA 1.022 5.189 4.170 -0.005 0.000 0.310 127 I C -0.219 175.909 176.117 0.019 0.000 1.196 127 I CA -0.498 60.822 61.300 0.034 0.000 0.985 127 I CB 2.274 40.323 38.000 0.081 0.000 1.250 127 I HN 0.844 nan 8.210 nan 0.000 0.446 128 G N 2.124 110.962 108.800 0.063 0.000 2.358 128 G HA2 0.364 4.320 3.960 -0.005 0.000 0.303 128 G HA3 0.364 4.320 3.960 -0.005 0.000 0.303 128 G C -1.936 173.010 174.900 0.077 0.000 1.537 128 G CA -0.599 44.514 45.100 0.021 0.000 0.928 128 G HN 1.012 nan 8.290 nan 0.000 0.656 129 E N -0.240 120.039 120.200 0.131 0.000 2.232 129 E HA 0.731 5.078 4.350 -0.005 0.000 0.264 129 E C 0.472 177.172 176.600 0.167 0.000 0.973 129 E CA -0.180 56.316 56.400 0.160 0.000 0.849 129 E CB 1.221 31.054 29.700 0.223 0.000 1.198 129 E HN 0.887 nan 8.360 nan 0.000 0.407 130 T N -0.971 113.678 114.554 0.159 0.000 2.824 130 T HA 0.177 4.524 4.350 -0.005 0.000 0.277 130 T C 1.232 176.101 174.700 0.281 0.000 0.975 130 T CA -0.645 61.549 62.100 0.156 0.000 0.966 130 T CB 0.642 69.531 68.868 0.035 0.000 1.054 130 T HN 0.379 nan 8.240 nan 0.000 0.533 131 L N 0.860 122.220 121.223 0.228 0.000 2.046 131 L HA -0.033 4.304 4.340 -0.005 0.000 0.208 131 L C 2.636 179.492 176.870 -0.023 0.000 1.077 131 L CA 1.829 56.694 54.840 0.043 0.000 0.747 131 L CB -1.428 40.612 42.059 -0.031 0.000 0.896 131 L HN 0.789 nan 8.230 nan 0.000 0.432 132 Q N -0.029 119.771 119.800 -0.000 0.000 2.002 132 Q HA -0.232 4.104 4.340 -0.005 0.000 0.204 132 Q C 2.150 178.157 176.000 0.012 0.000 0.988 132 Q CA 2.355 58.152 55.803 -0.010 0.000 0.843 132 Q CB -0.432 28.301 28.738 -0.009 0.000 0.908 132 Q HN 0.575 nan 8.270 nan 0.000 0.420 133 E N 0.009 120.238 120.200 0.047 0.000 2.097 133 E HA -0.256 4.090 4.350 -0.005 0.000 0.196 133 E C 2.036 178.682 176.600 0.076 0.000 1.000 133 E CA 1.110 57.550 56.400 0.066 0.000 0.804 133 E CB -0.095 29.660 29.700 0.091 0.000 0.740 133 E HN 0.063 nan 8.360 nan 0.000 0.454 134 R N 1.527 122.089 120.500 0.104 0.000 2.080 134 R HA -0.173 4.164 4.340 -0.005 0.000 0.236 134 R C 1.781 178.080 176.300 -0.001 0.000 1.137 134 R CA 1.984 58.139 56.100 0.092 0.000 0.943 134 R CB -0.371 29.964 30.300 0.058 0.000 0.846 134 R HN 0.194 nan 8.270 nan 0.000 0.431 135 E N -0.481 119.685 120.200 -0.056 0.000 2.110 135 E HA -0.096 4.251 4.350 -0.005 0.000 0.193 135 E C 1.623 178.205 176.600 -0.029 0.000 0.988 135 E CA 1.515 57.876 56.400 -0.065 0.000 0.804 135 E CB -0.015 29.632 29.700 -0.088 0.000 0.745 135 E HN 0.306 nan 8.360 nan 0.000 0.458 136 S N -0.386 115.308 115.700 -0.010 0.000 2.603 136 S HA 0.033 4.500 4.470 -0.005 0.000 0.229 136 S C 1.344 175.949 174.600 0.008 0.000 0.972 136 S CA 0.575 58.774 58.200 -0.001 0.000 0.935 136 S CB 0.177 63.381 63.200 0.007 0.000 0.769 136 S HN 0.526 nan 8.310 nan 0.000 0.536 137 G N 1.818 110.626 108.800 0.014 0.000 2.160 137 G HA2 -0.304 3.652 3.960 -0.005 0.000 0.251 137 G HA3 -0.304 3.652 3.960 -0.005 0.000 0.251 137 G C 0.561 175.482 174.900 0.034 0.000 1.008 137 G CA 0.208 45.321 45.100 0.023 0.000 0.724 137 G HN 0.508 nan 8.290 nan 0.000 0.514 138 R N -0.461 120.064 120.500 0.043 0.000 2.388 138 R HA 0.190 4.527 4.340 -0.005 0.000 0.247 138 R C 2.298 178.636 176.300 0.063 0.000 0.931 138 R CA 0.588 56.716 56.100 0.046 0.000 1.082 138 R CB -0.062 30.262 30.300 0.040 0.000 1.135 138 R HN 0.365 nan 8.270 nan 0.000 0.525 139 T N 1.131 115.737 114.554 0.087 0.000 2.624 139 T HA -0.271 4.076 4.350 -0.005 0.000 0.268 139 T C 2.009 176.753 174.700 0.074 0.000 1.041 139 T CA 1.936 64.106 62.100 0.118 0.000 1.159 139 T CB -0.172 68.789 68.868 0.155 0.000 0.863 139 T HN 0.406 nan 8.240 nan 0.000 0.434 140 A N 0.544 123.392 122.820 0.046 0.000 1.908 140 A HA -0.061 4.256 4.320 -0.005 0.000 0.218 140 A C 2.604 180.191 177.584 0.004 0.000 1.181 140 A CA 1.779 53.827 52.037 0.018 0.000 0.627 140 A CB -1.097 17.916 19.000 0.022 0.000 0.818 140 A HN 0.382 nan 8.150 nan 0.000 0.445 141 V N -0.507 119.415 119.914 0.014 0.000 2.379 141 V HA -0.148 3.969 4.120 -0.005 0.000 0.245 141 V C 2.341 178.428 176.094 -0.012 0.000 1.044 141 V CA 2.226 64.526 62.300 0.001 0.000 1.036 141 V CB -0.369 31.462 31.823 0.014 0.000 0.664 141 V HN 0.309 nan 8.190 nan 0.000 0.453 142 V N -0.082 119.841 119.914 0.015 0.000 2.220 142 V HA -0.226 3.890 4.120 -0.005 0.000 0.246 142 V C 2.542 178.638 176.094 0.004 0.000 1.049 142 V CA 2.322 64.636 62.300 0.023 0.000 1.003 142 V CB -0.696 31.166 31.823 0.064 0.000 0.634 142 V HN 0.427 nan 8.190 nan 0.000 0.444 143 V N -0.126 119.802 119.914 0.023 0.000 2.282 143 V HA -0.307 3.810 4.120 -0.005 0.000 0.249 143 V C 2.320 178.352 176.094 -0.103 0.000 1.057 143 V CA 2.339 64.644 62.300 0.008 0.000 1.032 143 V CB -0.537 31.295 31.823 0.014 0.000 0.645 143 V HN 0.459 nan 8.190 nan 0.000 0.447 144 L N -0.694 120.430 121.223 -0.164 0.000 2.141 144 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 144 L C 2.533 179.155 176.870 -0.413 0.000 1.094 144 L CA 1.838 56.452 54.840 -0.377 0.000 0.763 144 L CB -1.013 40.835 42.059 -0.351 0.000 0.908 144 L HN 0.387 nan 8.230 nan 0.000 0.437 145 T N -0.924 113.502 114.554 -0.213 0.000 2.821 145 T HA -0.183 4.164 4.350 -0.005 0.000 0.267 145 T C 1.909 176.524 174.700 -0.142 0.000 1.046 145 T CA 1.127 63.134 62.100 -0.154 0.000 1.139 145 T CB -0.095 68.733 68.868 -0.067 0.000 0.871 145 T HN 0.384 nan 8.240 nan 0.000 0.454 146 Q N 0.144 119.879 119.800 -0.109 0.000 2.020 146 Q HA -0.034 4.303 4.340 -0.005 0.000 0.202 146 Q C 2.339 178.278 176.000 -0.101 0.000 0.982 146 Q CA 1.011 56.772 55.803 -0.069 0.000 0.838 146 Q CB -0.237 28.488 28.738 -0.022 0.000 0.899 146 Q HN 0.309 nan 8.270 nan 0.000 0.423 147 I N 0.824 121.295 120.570 -0.164 0.000 2.286 147 I HA -0.213 3.954 4.170 -0.005 0.000 0.248 147 I C 2.142 178.112 176.117 -0.245 0.000 1.115 147 I CA 1.274 62.478 61.300 -0.159 0.000 1.392 147 I CB -1.078 36.813 38.000 -0.181 0.000 1.065 147 I HN 0.135 nan 8.210 nan 0.000 0.418 148 A N 0.376 122.897 122.820 -0.498 0.000 1.930 148 A HA -0.100 4.217 4.320 -0.005 0.000 0.217 148 A C 2.521 180.084 177.584 -0.035 0.000 1.175 148 A CA 1.663 53.468 52.037 -0.387 0.000 0.627 148 A CB -0.721 18.044 19.000 -0.391 0.000 0.815 148 A HN 0.442 nan 8.150 nan 0.000 0.443 149 A N -0.043 122.745 122.820 -0.053 0.000 1.933 149 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 149 A C 2.108 179.702 177.584 0.016 0.000 1.175 149 A CA 1.501 53.536 52.037 -0.004 0.000 0.628 149 A CB -0.534 18.454 19.000 -0.019 0.000 0.814 149 A HN 0.497 nan 8.150 nan 0.000 0.444 150 I N -0.453 120.121 120.570 0.007 0.000 2.252 150 I HA -0.237 3.930 4.170 -0.005 0.000 0.245 150 I C 2.980 179.119 176.117 0.037 0.000 1.102 150 I CA 0.950 62.242 61.300 -0.014 0.000 1.385 150 I CB -0.335 37.638 38.000 -0.044 0.000 1.064 150 I HN 0.357 nan 8.210 nan 0.000 0.414 151 A N 0.799 123.747 122.820 0.214 0.000 1.908 151 A HA -0.287 4.030 4.320 -0.005 0.000 0.218 151 A C 2.264 180.013 177.584 0.275 0.000 1.181 151 A CA 2.037 54.334 52.037 0.433 0.000 0.627 151 A CB -0.546 18.893 19.000 0.732 0.000 0.818 151 A HN 0.304 nan 8.150 nan 0.000 0.445 152 K N -0.325 120.195 120.400 0.200 0.000 2.286 152 K HA -0.138 4.179 4.320 -0.005 0.000 0.203 152 K C 1.369 178.022 176.600 0.088 0.000 1.045 152 K CA 1.537 57.908 56.287 0.140 0.000 0.935 152 K CB 0.048 32.610 32.500 0.103 0.000 0.737 152 K HN 0.319 nan 8.250 nan 0.000 0.460 153 K N -0.304 120.129 120.400 0.055 0.000 2.355 153 K HA 0.180 4.497 4.320 -0.005 0.000 0.198 153 K C -0.053 176.540 176.600 -0.011 0.000 1.039 153 K CA 0.071 56.365 56.287 0.012 0.000 1.075 153 K CB 0.647 33.136 32.500 -0.018 0.000 0.870 153 K HN 0.145 nan 8.250 nan 0.000 0.540 154 L N 1.772 122.991 121.223 -0.007 0.000 2.322 154 L HA 0.304 4.641 4.340 -0.005 0.000 0.279 154 L C 0.146 177.057 176.870 0.069 0.000 1.036 154 L CA -0.934 53.868 54.840 -0.064 0.000 0.807 154 L CB 1.237 43.097 42.059 -0.332 0.000 1.226 154 L HN -0.217 nan 8.230 nan 0.000 0.433 155 K N 1.939 122.368 120.400 0.048 0.000 2.098 155 K HA 0.132 4.449 4.320 -0.005 0.000 0.261 155 K C 0.747 177.464 176.600 0.194 0.000 0.987 155 K CA -0.174 56.175 56.287 0.102 0.000 0.916 155 K CB 1.274 33.806 32.500 0.055 0.000 1.039 155 K HN 0.411 nan 8.250 nan 0.000 0.455 156 K N 2.164 122.696 120.400 0.220 0.000 2.127 156 K HA -0.249 4.068 4.320 -0.005 0.000 0.208 156 K C 1.370 178.125 176.600 0.260 0.000 1.047 156 K CA 1.961 58.415 56.287 0.278 0.000 0.927 156 K CB -0.187 32.386 32.500 0.121 0.000 0.716 156 K HN 0.645 nan 8.250 nan 0.000 0.450 157 A N 1.202 124.109 122.820 0.145 0.000 1.969 157 A HA -0.159 4.158 4.320 -0.005 0.000 0.218 157 A C 1.498 179.134 177.584 0.086 0.000 1.169 157 A CA 1.797 53.893 52.037 0.099 0.000 0.635 157 A CB -0.368 18.663 19.000 0.052 0.000 0.810 157 A HN 0.392 nan 8.150 nan 0.000 0.445 158 D N -0.932 119.499 120.400 0.052 0.000 2.218 158 D HA -0.172 4.465 4.640 -0.005 0.000 0.204 158 D C 1.377 177.623 176.300 -0.089 0.000 0.976 158 D CA 0.845 54.811 54.000 -0.058 0.000 0.853 158 D CB -0.446 40.265 40.800 -0.148 0.000 0.939 158 D HN 0.747 nan 8.370 nan 0.000 0.481 159 W N 1.715 123.014 121.300 -0.001 0.000 2.424 159 W HA -0.040 4.619 4.660 -0.002 0.000 0.264 159 W C 2.417 178.930 176.519 -0.011 0.000 1.229 159 W CA 0.914 58.260 57.345 0.002 0.000 1.208 159 W CB -0.324 29.145 29.460 0.015 0.000 1.127 159 W HN -0.045 nan 8.180 nan 0.000 0.588 160 A N -0.043 122.869 122.820 0.152 0.000 2.067 160 A HA -0.122 4.194 4.320 -0.005 0.000 0.219 160 A C 1.874 179.458 177.584 -0.001 0.000 1.158 160 A CA 1.133 53.217 52.037 0.078 0.000 0.661 160 A CB -0.258 18.771 19.000 0.048 0.000 0.801 160 A HN 0.045 nan 8.150 nan 0.000 0.452 161 K N -0.376 119.992 120.400 -0.054 0.000 2.387 161 K HA 0.274 4.591 4.320 -0.005 0.000 0.198 161 K C -0.392 176.107 176.600 -0.169 0.000 1.022 161 K CA 0.148 56.349 56.287 -0.142 0.000 1.128 161 K CB 0.468 32.882 32.500 -0.143 0.000 0.853 161 K HN 0.282 nan 8.250 nan 0.000 0.523 162 V N 1.501 121.354 119.914 -0.101 0.000 2.513 162 V HA 0.354 4.471 4.120 -0.005 0.000 0.299 162 V C -0.139 175.972 176.094 0.028 0.000 1.035 162 V CA -0.924 61.320 62.300 -0.094 0.000 0.889 162 V CB 2.260 33.944 31.823 -0.232 0.000 0.988 162 V HN -0.235 nan 8.190 nan 0.000 0.440 163 V N 5.271 125.209 119.914 0.039 0.000 2.656 163 V HA 0.522 4.639 4.120 -0.005 0.000 0.307 163 V C -0.501 175.655 176.094 0.103 0.000 1.051 163 V CA -0.585 61.783 62.300 0.113 0.000 0.893 163 V CB 2.113 34.038 31.823 0.172 0.000 0.999 163 V HN 0.586 nan 8.190 nan 0.000 0.426 164 I N 3.574 124.216 120.570 0.119 0.000 2.359 164 I HA 0.661 4.827 4.170 -0.005 0.000 0.294 164 I C 0.357 176.517 176.117 0.072 0.000 0.987 164 I CA -0.311 61.047 61.300 0.096 0.000 1.225 164 I CB 1.650 39.718 38.000 0.114 0.000 1.366 164 I HN 0.721 nan 8.210 nan 0.000 0.466 165 A N 6.885 129.743 122.820 0.063 0.000 2.291 165 A HA 0.435 4.752 4.320 -0.005 0.000 0.311 165 A C -1.228 176.376 177.584 0.032 0.000 1.224 165 A CA -0.485 51.583 52.037 0.051 0.000 0.821 165 A CB 0.557 19.585 19.000 0.047 0.000 1.172 165 A HN 0.565 nan 8.150 nan 0.000 0.494 166 Y N 2.446 122.711 120.300 -0.059 0.000 2.404 166 Y HA 0.482 5.029 4.550 -0.004 0.000 0.344 166 Y C -0.267 175.593 175.900 -0.066 0.000 0.970 166 Y CA -0.558 57.519 58.100 -0.038 0.000 1.180 166 Y CB 0.716 39.161 38.460 -0.025 0.000 1.138 166 Y HN 0.672 nan 8.280 nan 0.000 0.510 167 E N 8.388 128.119 120.200 -0.782 0.000 2.279 167 E HA 0.276 4.622 4.350 -0.005 0.000 0.252 167 E C -2.843 173.272 176.600 -0.809 0.000 0.894 167 E CA -2.361 53.567 56.400 -0.786 0.000 0.785 167 E CB 1.507 30.910 29.700 -0.494 0.000 1.237 167 E HN 0.482 nan 8.360 nan 0.000 0.418 168 P HA -0.076 nan 4.420 nan 0.000 0.263 168 P C 0.987 177.843 177.300 -0.739 0.000 1.195 168 P CA 0.050 62.611 63.100 -0.898 0.000 0.762 168 P CB 0.787 31.578 31.700 -1.515 0.000 0.799 169 V N 4.109 123.792 119.914 -0.385 0.000 2.568 169 V HA -0.196 3.921 4.120 -0.005 0.000 0.253 169 V C 1.706 177.721 176.094 -0.133 0.000 1.072 169 V CA 1.582 63.775 62.300 -0.178 0.000 1.084 169 V CB -1.226 30.566 31.823 -0.052 0.000 0.676 169 V HN 0.764 nan 8.190 nan 0.000 0.469 170 W N -0.034 121.242 121.300 -0.040 0.000 2.937 170 W HA 0.370 5.026 4.660 -0.006 0.000 0.245 170 W C 1.709 178.232 176.519 0.005 0.000 1.306 170 W CA 0.587 57.915 57.345 -0.028 0.000 1.470 170 W CB -0.516 28.933 29.460 -0.019 0.000 1.132 170 W HN 0.290 nan 8.180 nan 0.000 0.675 171 A N 1.114 123.724 122.820 -0.350 0.000 2.140 171 A HA 0.230 4.547 4.320 -0.005 0.000 0.209 171 A C 0.946 178.468 177.584 -0.104 0.000 1.181 171 A CA -0.159 51.738 52.037 -0.232 0.000 0.824 171 A CB -0.462 18.212 19.000 -0.543 0.000 0.879 171 A HN 0.165 nan 8.150 nan 0.000 0.480 172 I N 1.024 121.520 120.570 -0.123 0.000 2.483 172 I HA 0.303 4.469 4.170 -0.005 0.000 0.291 172 I C 1.509 177.650 176.117 0.040 0.000 1.112 172 I CA 0.895 62.169 61.300 -0.042 0.000 1.350 172 I CB 0.024 38.005 38.000 -0.032 0.000 1.419 172 I HN 0.434 nan 8.210 nan 0.000 0.523 173 G N 4.279 113.108 108.800 0.048 0.000 2.184 173 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.264 173 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.264 173 G C 0.931 175.871 174.900 0.066 0.000 0.975 173 G CA 0.850 45.988 45.100 0.064 0.000 0.642 173 G HN 0.674 nan 8.290 nan 0.000 0.536 174 T N -2.855 111.743 114.554 0.074 0.000 3.051 174 T HA 0.429 4.776 4.350 -0.005 0.000 0.255 174 T C 2.478 177.231 174.700 0.088 0.000 1.085 174 T CA 1.743 63.895 62.100 0.087 0.000 1.109 174 T CB 0.300 69.240 68.868 0.120 0.000 0.921 174 T HN 2.187 nan 8.240 nan 0.000 0.488 175 G N 1.439 110.292 108.800 0.088 0.000 2.175 175 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.244 175 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.244 175 G C 0.053 175.022 174.900 0.116 0.000 0.982 175 G CA 0.200 45.351 45.100 0.086 0.000 0.641 175 G HN 0.831 nan 8.290 nan 0.000 0.527 176 K N 1.429 121.927 120.400 0.163 0.000 2.296 176 K HA 0.579 4.896 4.320 -0.005 0.000 0.257 176 K C 0.581 177.364 176.600 0.306 0.000 1.088 176 K CA -0.573 55.861 56.287 0.247 0.000 0.980 176 K CB 0.617 33.309 32.500 0.321 0.000 1.430 176 K HN 0.103 nan 8.250 nan 0.000 0.441 177 V N 2.775 122.831 119.914 0.238 0.000 3.003 177 V HA 0.339 4.456 4.120 -0.005 0.000 0.305 177 V C 0.830 177.105 176.094 0.302 0.000 1.078 177 V CA -0.693 61.748 62.300 0.236 0.000 1.083 177 V CB 1.139 33.062 31.823 0.167 0.000 1.039 177 V HN 0.878 nan 8.190 nan 0.000 0.481 178 A N 2.364 125.325 122.820 0.236 0.000 2.296 178 A HA 0.611 4.928 4.320 -0.005 0.000 0.264 178 A C 0.588 178.214 177.584 0.070 0.000 1.097 178 A CA 0.155 52.344 52.037 0.254 0.000 0.811 178 A CB 0.174 19.256 19.000 0.138 0.000 1.072 178 A HN 1.070 nan 8.150 nan 0.000 0.495 179 T N -1.845 112.760 114.554 0.085 0.000 2.918 179 T HA 0.478 4.825 4.350 -0.005 0.000 0.283 179 T C -2.170 172.498 174.700 -0.054 0.000 1.001 179 T CA -1.597 60.513 62.100 0.016 0.000 1.041 179 T CB 1.084 69.976 68.868 0.041 0.000 1.028 179 T HN 0.281 nan 8.240 nan 0.000 0.511 180 P HA -0.134 nan 4.420 nan 0.000 0.218 180 P C 1.328 178.583 177.300 -0.075 0.000 1.146 180 P CA 1.143 64.191 63.100 -0.087 0.000 0.813 180 P CB 0.051 31.721 31.700 -0.050 0.000 0.778 181 Q N -1.008 118.771 119.800 -0.034 0.000 2.096 181 Q HA -0.092 4.245 4.340 -0.005 0.000 0.197 181 Q C 2.286 178.287 176.000 0.002 0.000 0.964 181 Q CA 1.308 57.101 55.803 -0.017 0.000 0.838 181 Q CB -0.793 27.946 28.738 0.000 0.000 0.906 181 Q HN 0.375 nan 8.270 nan 0.000 0.444 182 Q N 0.144 119.966 119.800 0.037 0.000 2.050 182 Q HA -0.123 4.213 4.340 -0.005 0.000 0.202 182 Q C 2.150 178.206 176.000 0.094 0.000 0.980 182 Q CA 1.402 57.268 55.803 0.105 0.000 0.840 182 Q CB -0.329 28.535 28.738 0.211 0.000 0.898 182 Q HN 0.426 nan 8.270 nan 0.000 0.424 183 A N 1.026 123.854 122.820 0.015 0.000 1.858 183 A HA -0.291 4.026 4.320 -0.005 0.000 0.216 183 A C 2.086 179.593 177.584 -0.129 0.000 1.190 183 A CA 1.856 53.874 52.037 -0.031 0.000 0.617 183 A CB -0.720 18.064 19.000 -0.361 0.000 0.827 183 A HN 0.303 nan 8.150 nan 0.000 0.443 184 Q N 0.062 119.769 119.800 -0.155 0.000 2.135 184 Q HA -0.209 4.128 4.340 -0.005 0.000 0.204 184 Q C 1.873 177.853 176.000 -0.033 0.000 0.981 184 Q CA 2.418 58.148 55.803 -0.121 0.000 0.856 184 Q CB -0.395 28.285 28.738 -0.097 0.000 0.902 184 Q HN 0.769 nan 8.270 nan 0.000 0.425 185 E N -1.110 119.079 120.200 -0.018 0.000 2.047 185 E HA -0.148 4.199 4.350 -0.005 0.000 0.191 185 E C 1.782 178.370 176.600 -0.020 0.000 0.987 185 E CA 0.941 57.338 56.400 -0.005 0.000 0.799 185 E CB -0.246 29.459 29.700 0.008 0.000 0.752 185 E HN 0.470 nan 8.360 nan 0.000 0.449 186 A N 0.735 123.514 122.820 -0.068 0.000 1.877 186 A HA -0.209 4.108 4.320 -0.005 0.000 0.216 186 A C 1.919 179.421 177.584 -0.135 0.000 1.186 186 A CA 1.603 53.495 52.037 -0.241 0.000 0.620 186 A CB -0.938 17.608 19.000 -0.756 0.000 0.822 186 A HN 0.407 nan 8.150 nan 0.000 0.443 187 H N -0.817 118.146 119.070 -0.179 0.000 2.353 187 H HA -0.078 4.475 4.556 -0.006 0.000 0.300 187 H C 2.573 177.879 175.328 -0.037 0.000 1.090 187 H CA 1.005 57.013 56.048 -0.066 0.000 1.327 187 H CB -0.035 29.727 29.762 0.001 0.000 1.383 187 H HN 0.568 nan 8.280 nan 0.000 0.508 188 A N 1.215 124.092 122.820 0.095 0.000 1.933 188 A HA -0.151 4.166 4.320 -0.005 0.000 0.218 188 A C 2.406 180.012 177.584 0.036 0.000 1.175 188 A CA 1.211 53.276 52.037 0.047 0.000 0.628 188 A CB -0.650 18.363 19.000 0.022 0.000 0.814 188 A HN 0.292 nan 8.150 nan 0.000 0.444 189 L N -0.060 121.178 121.223 0.024 0.000 2.017 189 L HA -0.108 4.229 4.340 -0.005 0.000 0.208 189 L C 2.246 179.159 176.870 0.071 0.000 1.073 189 L CA 1.841 56.702 54.840 0.035 0.000 0.745 189 L CB -0.429 41.632 42.059 0.004 0.000 0.894 189 L HN 0.426 nan 8.230 nan 0.000 0.432 190 I N -0.688 119.902 120.570 0.033 0.000 2.163 190 I HA -0.319 3.848 4.170 -0.005 0.000 0.243 190 I C 2.761 178.946 176.117 0.114 0.000 1.085 190 I CA 1.571 62.911 61.300 0.066 0.000 1.347 190 I CB -0.402 37.593 38.000 -0.008 0.000 1.044 190 I HN 0.273 nan 8.210 nan 0.000 0.408 191 R N 0.499 121.036 120.500 0.061 0.000 2.081 191 R HA -0.158 4.179 4.340 -0.005 0.000 0.235 191 R C 2.479 178.791 176.300 0.021 0.000 1.131 191 R CA 1.805 57.926 56.100 0.034 0.000 0.960 191 R CB -0.090 30.223 30.300 0.022 0.000 0.856 191 R HN 0.257 nan 8.270 nan 0.000 0.436 192 S N -0.142 115.583 115.700 0.042 0.000 2.359 192 S HA -0.199 4.268 4.470 -0.005 0.000 0.224 192 S C 1.215 175.821 174.600 0.009 0.000 1.035 192 S CA 1.409 59.620 58.200 0.018 0.000 1.018 192 S CB -0.453 62.769 63.200 0.037 0.000 0.876 192 S HN 0.533 nan 8.310 nan 0.000 0.448 193 W N 2.185 123.453 121.300 -0.054 0.000 2.335 193 W HA -0.188 4.469 4.660 -0.005 0.000 0.311 193 W C 2.079 178.543 176.519 -0.092 0.000 1.213 193 W CA 1.314 58.627 57.345 -0.053 0.000 1.274 193 W CB -0.627 28.816 29.460 -0.029 0.000 1.148 193 W HN 0.008 nan 8.180 nan 0.000 0.498 194 V N -0.261 119.687 119.914 0.057 0.000 2.295 194 V HA -0.327 3.790 4.120 -0.005 0.000 0.246 194 V C 2.454 178.350 176.094 -0.331 0.000 1.049 194 V CA 2.162 64.346 62.300 -0.194 0.000 1.024 194 V CB -1.390 30.303 31.823 -0.217 0.000 0.648 194 V HN 0.309 nan 8.190 nan 0.000 0.447 195 S N 0.614 116.181 115.700 -0.221 0.000 2.359 195 S HA -0.208 4.259 4.470 -0.005 0.000 0.224 195 S C 2.244 176.703 174.600 -0.236 0.000 1.035 195 S CA 2.253 60.332 58.200 -0.201 0.000 1.018 195 S CB -0.347 62.777 63.200 -0.128 0.000 0.876 195 S HN 0.821 nan 8.310 nan 0.000 0.448 196 S N -0.054 115.483 115.700 -0.272 0.000 2.436 196 S HA 0.172 4.639 4.470 -0.005 0.000 0.228 196 S C 1.869 176.239 174.600 -0.383 0.000 1.014 196 S CA 0.338 58.368 58.200 -0.284 0.000 0.950 196 S CB -0.217 62.835 63.200 -0.247 0.000 0.784 196 S HN 0.298 nan 8.310 nan 0.000 0.504 197 K N 0.380 120.425 120.400 -0.592 0.000 2.242 197 K HA 0.272 4.589 4.320 -0.005 0.000 0.200 197 K C 1.519 177.868 176.600 -0.418 0.000 1.050 197 K CA 0.549 56.448 56.287 -0.647 0.000 0.981 197 K CB 0.042 31.757 32.500 -1.308 0.000 0.795 197 K HN 0.389 nan 8.250 nan 0.000 0.477 198 I N -1.337 118.989 120.570 -0.407 0.000 3.443 198 I HA 0.206 4.373 4.170 -0.005 0.000 0.277 198 I C 0.971 176.939 176.117 -0.249 0.000 1.169 198 I CA 0.479 61.588 61.300 -0.318 0.000 1.419 198 I CB -0.074 37.620 38.000 -0.510 0.000 1.331 198 I HN 0.037 nan 8.210 nan 0.000 0.458 199 G N 0.087 108.731 108.800 -0.260 0.000 2.368 199 G HA2 0.356 4.313 3.960 -0.005 0.000 0.303 199 G HA3 0.356 4.313 3.960 -0.005 0.000 0.303 199 G C 0.108 174.904 174.900 -0.172 0.000 1.590 199 G CA -0.128 44.862 45.100 -0.183 0.000 0.938 199 G HN 0.155 nan 8.290 nan 0.000 0.675 200 A N 0.309 123.054 122.820 -0.124 0.000 2.014 200 A HA 0.137 4.454 4.320 -0.005 0.000 0.218 200 A C 2.066 179.600 177.584 -0.083 0.000 1.163 200 A CA 2.243 54.220 52.037 -0.100 0.000 0.652 200 A CB -0.379 18.575 19.000 -0.076 0.000 0.808 200 A HN 0.911 nan 8.150 nan 0.000 0.449 201 D N 0.428 120.782 120.400 -0.077 0.000 2.097 201 D HA -0.138 4.499 4.640 -0.005 0.000 0.195 201 D C 1.842 178.107 176.300 -0.059 0.000 0.989 201 D CA 1.680 55.647 54.000 -0.054 0.000 0.827 201 D CB -1.108 39.667 40.800 -0.042 0.000 0.966 201 D HN 0.215 nan 8.370 nan 0.000 0.456 202 V N 1.812 121.668 119.914 -0.098 0.000 2.261 202 V HA -0.210 3.907 4.120 -0.005 0.000 0.246 202 V C 2.954 178.972 176.094 -0.126 0.000 1.047 202 V CA 2.070 64.297 62.300 -0.121 0.000 1.015 202 V CB -1.112 30.556 31.823 -0.258 0.000 0.642 202 V HN 0.386 nan 8.190 nan 0.000 0.446 203 A N 0.413 123.134 122.820 -0.165 0.000 1.986 203 A HA -0.176 4.141 4.320 -0.005 0.000 0.220 203 A C 2.338 179.889 177.584 -0.056 0.000 1.171 203 A CA 2.175 54.136 52.037 -0.127 0.000 0.640 203 A CB -1.110 17.814 19.000 -0.127 0.000 0.811 203 A HN 0.579 nan 8.150 nan 0.000 0.451 204 G N -1.272 107.502 108.800 -0.044 0.000 2.430 204 G HA2 -0.053 3.904 3.960 -0.005 0.000 0.216 204 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.216 204 G C 1.372 176.274 174.900 0.004 0.000 1.146 204 G CA 0.694 45.783 45.100 -0.017 0.000 0.793 204 G HN 0.453 nan 8.290 nan 0.000 0.537 205 E N -0.255 119.950 120.200 0.009 0.000 2.216 205 E HA 0.041 4.388 4.350 -0.005 0.000 0.192 205 E C 0.799 177.434 176.600 0.060 0.000 0.988 205 E CA -0.291 56.130 56.400 0.035 0.000 0.834 205 E CB -0.168 29.555 29.700 0.039 0.000 0.772 205 E HN 0.301 nan 8.360 nan 0.000 0.479 206 L N 2.272 123.530 121.223 0.059 0.000 2.584 206 L HA -0.036 4.301 4.340 -0.005 0.000 0.272 206 L C -0.013 176.915 176.870 0.096 0.000 1.195 206 L CA 0.480 55.379 54.840 0.099 0.000 0.920 206 L CB 0.234 42.346 42.059 0.088 0.000 1.173 206 L HN -0.259 nan 8.230 nan 0.000 0.489 207 R N 5.297 125.867 120.500 0.117 0.000 2.254 207 R HA 0.574 4.911 4.340 -0.005 0.000 0.318 207 R C -0.889 175.476 176.300 0.109 0.000 1.031 207 R CA 0.024 56.191 56.100 0.112 0.000 0.905 207 R CB 0.634 31.009 30.300 0.125 0.000 1.050 207 R HN 0.606 nan 8.270 nan 0.000 0.456 208 I N 5.623 126.249 120.570 0.093 0.000 2.439 208 I HA 0.286 4.453 4.170 -0.005 0.000 0.283 208 I C -0.531 175.654 176.117 0.112 0.000 1.023 208 I CA -0.552 60.762 61.300 0.024 0.000 1.100 208 I CB 1.070 39.006 38.000 -0.106 0.000 1.238 208 I HN 0.293 nan 8.210 nan 0.000 0.445 209 L N 5.290 126.589 121.223 0.127 0.000 2.375 209 L HA 0.485 4.822 4.340 -0.005 0.000 0.268 209 L C -0.797 176.300 176.870 0.378 0.000 1.058 209 L CA -0.992 53.982 54.840 0.223 0.000 0.803 209 L CB 1.045 43.186 42.059 0.136 0.000 1.212 209 L HN 0.434 nan 8.230 nan 0.000 0.451 210 Y N 0.103 120.635 120.300 0.386 0.000 2.377 210 Y HA 0.713 5.260 4.550 -0.005 0.000 0.339 210 Y C -0.091 176.004 175.900 0.326 0.000 1.011 210 Y CA -0.706 57.657 58.100 0.440 0.000 1.093 210 Y CB 1.910 40.639 38.460 0.449 0.000 1.201 210 Y HN 0.524 nan 8.280 nan 0.000 0.455 211 G N 1.845 110.043 108.800 -1.003 0.000 2.662 211 G HA2 0.549 4.506 3.960 -0.005 0.000 0.302 211 G HA3 0.549 4.506 3.960 -0.005 0.000 0.302 211 G C -0.745 173.573 174.900 -0.969 0.000 1.389 211 G CA -0.662 44.013 45.100 -0.708 0.000 0.998 211 G HN 1.403 nan 8.290 nan 0.000 0.502 212 G N -0.045 108.437 108.800 -0.529 0.000 2.246 212 G HA2 0.426 4.383 3.960 -0.005 0.000 0.196 212 G HA3 0.426 4.383 3.960 -0.005 0.000 0.196 212 G C 0.301 175.188 174.900 -0.021 0.000 2.264 212 G CA 0.273 45.194 45.100 -0.298 0.000 1.089 212 G HN 1.741 nan 8.290 nan 0.000 0.599 213 S N -1.836 113.867 115.700 0.005 0.000 3.635 213 S HA -0.210 4.257 4.470 -0.005 0.000 0.328 213 S C 0.969 175.618 174.600 0.082 0.000 1.135 213 S CA 0.745 58.982 58.200 0.062 0.000 0.942 213 S CB -1.350 61.900 63.200 0.084 0.000 0.930 213 S HN 1.644 nan 8.310 nan 0.000 0.512 214 V N 2.441 122.395 119.914 0.066 0.000 2.715 214 V HA 0.484 4.601 4.120 -0.005 0.000 0.299 214 V C 0.493 176.574 176.094 -0.022 0.000 1.054 214 V CA 0.269 62.571 62.300 0.003 0.000 1.077 214 V CB 1.204 32.971 31.823 -0.092 0.000 0.972 214 V HN 0.800 nan 8.190 nan 0.000 0.484 215 N N 2.228 120.889 118.700 -0.063 0.000 2.853 215 N HA 0.422 5.159 4.740 -0.005 0.000 0.258 215 N C 0.733 176.207 175.510 -0.061 0.000 1.444 215 N CA -0.169 52.866 53.050 -0.024 0.000 0.837 215 N CB 1.055 39.549 38.487 0.012 0.000 1.489 215 N HN 0.438 nan 8.380 nan 0.000 0.529 216 G N -0.214 108.576 108.800 -0.017 0.000 2.450 216 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.220 216 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.220 216 G C 0.803 175.688 174.900 -0.026 0.000 1.130 216 G CA 1.085 46.171 45.100 -0.022 0.000 0.760 216 G HN 0.612 nan 8.290 nan 0.000 0.557 217 K N 1.025 121.416 120.400 -0.014 0.000 2.167 217 K HA 0.009 4.326 4.320 -0.005 0.000 0.203 217 K C 2.022 178.613 176.600 -0.014 0.000 1.052 217 K CA 1.255 57.538 56.287 -0.007 0.000 0.956 217 K CB -0.108 32.395 32.500 0.005 0.000 0.735 217 K HN 0.525 nan 8.250 nan 0.000 0.451 218 N N 0.194 118.875 118.700 -0.032 0.000 2.356 218 N HA 0.117 4.854 4.740 -0.005 0.000 0.178 218 N C 1.470 176.942 175.510 -0.064 0.000 1.075 218 N CA 0.673 53.703 53.050 -0.033 0.000 0.889 218 N CB -0.163 38.313 38.487 -0.017 0.000 0.999 218 N HN 0.052 nan 8.380 nan 0.000 0.464 219 A N 1.678 124.408 122.820 -0.150 0.000 1.869 219 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 219 A C 2.293 179.945 177.584 0.114 0.000 1.203 219 A CA 1.485 53.365 52.037 -0.263 0.000 0.638 219 A CB -0.657 18.111 19.000 -0.387 0.000 0.831 219 A HN 0.157 nan 8.150 nan 0.000 0.450 220 R N -0.512 120.054 120.500 0.110 0.000 2.096 220 R HA -0.122 4.215 4.340 -0.005 0.000 0.240 220 R C 2.302 178.706 176.300 0.174 0.000 1.139 220 R CA 2.170 58.376 56.100 0.176 0.000 0.952 220 R CB -1.521 28.835 30.300 0.092 0.000 0.854 220 R HN 0.663 nan 8.270 nan 0.000 0.436 221 T N 1.621 116.234 114.554 0.099 0.000 2.746 221 T HA -0.109 4.238 4.350 -0.005 0.000 0.267 221 T C 2.076 176.819 174.700 0.072 0.000 1.039 221 T CA 1.147 63.285 62.100 0.062 0.000 1.142 221 T CB -0.222 68.662 68.868 0.027 0.000 0.866 221 T HN 0.158 nan 8.240 nan 0.000 0.444 222 L N -0.591 120.703 121.223 0.118 0.000 2.046 222 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 222 L C 2.447 179.443 176.870 0.210 0.000 1.077 222 L CA 1.450 56.374 54.840 0.140 0.000 0.747 222 L CB -0.473 41.723 42.059 0.229 0.000 0.896 222 L HN 0.227 nan 8.230 nan 0.000 0.432 223 Y N 0.716 121.186 120.300 0.282 0.000 2.293 223 Y HA -0.247 4.301 4.550 -0.004 0.000 0.291 223 Y C 2.593 178.515 175.900 0.035 0.000 1.137 223 Y CA 1.367 59.551 58.100 0.141 0.000 1.202 223 Y CB -0.185 38.396 38.460 0.201 0.000 0.990 223 Y HN 0.222 nan 8.280 nan 0.000 0.537 224 Q N -0.046 119.753 119.800 -0.001 0.000 2.364 224 Q HA -0.160 4.177 4.340 -0.005 0.000 0.209 224 Q C 0.372 176.283 176.000 -0.149 0.000 0.977 224 Q CA 0.463 56.221 55.803 -0.076 0.000 0.885 224 Q CB -0.109 28.632 28.738 0.004 0.000 0.941 224 Q HN 0.417 nan 8.270 nan 0.000 0.464 225 Q N 0.476 120.180 119.800 -0.160 0.000 2.395 225 Q HA -0.057 4.280 4.340 -0.005 0.000 0.271 225 Q C 0.786 176.671 176.000 -0.191 0.000 1.026 225 Q CA 0.449 56.158 55.803 -0.156 0.000 0.900 225 Q CB 0.400 29.040 28.738 -0.164 0.000 1.266 225 Q HN 0.257 nan 8.270 nan 0.000 0.430 226 R N 1.901 122.323 120.500 -0.129 0.000 2.117 226 R HA -0.192 4.144 4.340 -0.005 0.000 0.243 226 R C -0.175 176.065 176.300 -0.101 0.000 1.143 226 R CA 2.125 58.160 56.100 -0.108 0.000 0.968 226 R CB 0.283 30.544 30.300 -0.065 0.000 0.863 226 R HN 0.620 nan 8.270 nan 0.000 0.444 227 D N -0.747 119.604 120.400 -0.081 0.000 2.402 227 D HA 0.119 4.756 4.640 -0.005 0.000 0.216 227 D C -0.926 175.420 176.300 0.077 0.000 1.128 227 D CA -0.105 53.897 54.000 0.002 0.000 0.833 227 D CB 1.161 42.003 40.800 0.071 0.000 0.971 227 D HN -0.080 nan 8.370 nan 0.000 0.503 228 V N 1.522 121.375 119.914 -0.102 0.000 2.406 228 V HA 0.195 4.311 4.120 -0.005 0.000 0.272 228 V C 0.366 176.379 176.094 -0.135 0.000 1.043 228 V CA -0.363 61.888 62.300 -0.081 0.000 0.915 228 V CB 1.189 32.873 31.823 -0.231 0.000 0.988 228 V HN 0.148 nan 8.190 nan 0.000 0.466 229 N N 3.729 122.463 118.700 0.056 0.000 2.328 229 N HA 0.534 5.270 4.740 -0.005 0.000 0.247 229 N C 0.390 175.968 175.510 0.113 0.000 1.165 229 N CA 0.214 53.325 53.050 0.100 0.000 0.873 229 N CB 0.967 39.516 38.487 0.103 0.000 1.125 229 N HN 0.929 nan 8.380 nan 0.000 0.513 230 G N 0.297 109.041 108.800 -0.094 0.000 2.334 230 G HA2 0.082 4.039 3.960 -0.005 0.000 0.315 230 G HA3 0.082 4.039 3.960 -0.005 0.000 0.315 230 G C -1.896 172.621 174.900 -0.640 0.000 1.284 230 G CA -1.074 43.752 45.100 -0.458 0.000 0.985 230 G HN 0.056 nan 8.290 nan 0.000 0.504 231 F N -1.040 119.009 119.950 0.166 0.000 2.599 231 F HA 0.760 5.284 4.527 -0.004 0.000 0.311 231 F C -0.251 175.608 175.800 0.098 0.000 1.076 231 F CA -1.048 57.044 58.000 0.153 0.000 0.937 231 F CB 2.148 41.245 39.000 0.161 0.000 1.282 231 F HN 0.507 nan 8.300 nan 0.000 0.460 232 L N 3.196 124.566 121.223 0.244 0.000 2.280 232 L HA 0.781 5.118 4.340 -0.005 0.000 0.287 232 L C -1.208 175.745 176.870 0.138 0.000 1.023 232 L CA -0.638 54.287 54.840 0.143 0.000 0.819 232 L CB 1.051 43.160 42.059 0.084 0.000 1.212 232 L HN 0.406 nan 8.230 nan 0.000 0.420 233 V N 5.637 125.646 119.914 0.160 0.000 2.459 233 V HA 0.707 4.824 4.120 -0.005 0.000 0.295 233 V C 0.667 176.812 176.094 0.085 0.000 1.029 233 V CA 0.101 62.488 62.300 0.146 0.000 0.874 233 V CB 0.947 32.939 31.823 0.281 0.000 0.985 233 V HN 0.862 nan 8.190 nan 0.000 0.438 234 G N 2.825 111.675 108.800 0.083 0.000 2.651 234 G HA2 0.253 4.210 3.960 -0.005 0.000 0.226 234 G HA3 0.253 4.210 3.960 -0.005 0.000 0.226 234 G C 1.386 176.340 174.900 0.090 0.000 1.542 234 G CA 0.728 45.877 45.100 0.082 0.000 0.868 234 G HN 0.890 nan 8.290 nan 0.000 0.588 235 G N 1.198 110.041 108.800 0.073 0.000 2.491 235 G HA2 0.012 3.969 3.960 -0.005 0.000 0.218 235 G HA3 0.012 3.969 3.960 -0.005 0.000 0.218 235 G C 1.980 176.924 174.900 0.074 0.000 1.180 235 G CA 1.874 47.010 45.100 0.060 0.000 0.774 235 G HN 0.798 nan 8.290 nan 0.000 0.562 236 A N 0.793 123.673 122.820 0.101 0.000 2.172 236 A HA 0.126 4.443 4.320 -0.005 0.000 0.216 236 A C 2.539 180.249 177.584 0.209 0.000 1.154 236 A CA 2.025 54.145 52.037 0.139 0.000 0.701 236 A CB -0.441 18.644 19.000 0.141 0.000 0.789 236 A HN 0.758 nan 8.150 nan 0.000 0.465 237 S N -1.204 114.594 115.700 0.162 0.000 2.562 237 S HA 0.094 4.561 4.470 -0.005 0.000 0.221 237 S C 1.241 175.985 174.600 0.240 0.000 0.975 237 S CA 0.394 58.634 58.200 0.065 0.000 0.918 237 S CB -0.134 62.959 63.200 -0.179 0.000 0.772 237 S HN 0.211 nan 8.310 nan 0.000 0.531 238 L N 0.695 121.982 121.223 0.107 0.000 2.592 238 L HA 0.478 4.815 4.340 -0.005 0.000 0.227 238 L C 0.405 177.248 176.870 -0.046 0.000 1.127 238 L CA 0.806 55.592 54.840 -0.090 0.000 0.884 238 L CB -0.867 41.090 42.059 -0.170 0.000 1.065 238 L HN 0.321 nan 8.230 nan 0.000 0.457 239 K N -0.030 120.417 120.400 0.079 0.000 2.295 239 K HA 0.365 4.682 4.320 -0.005 0.000 0.239 239 K C -1.617 175.097 176.600 0.190 0.000 0.991 239 K CA -1.669 54.668 56.287 0.083 0.000 0.845 239 K CB 1.336 33.883 32.500 0.078 0.000 1.197 239 K HN -0.341 nan 8.250 nan 0.000 0.441 240 P HA -0.183 nan 4.420 nan 0.000 0.234 240 P C 0.322 177.763 177.300 0.235 0.000 1.167 240 P CA 1.087 64.309 63.100 0.204 0.000 0.763 240 P CB 0.121 31.883 31.700 0.103 0.000 0.835 241 E N -1.130 119.186 120.200 0.193 0.000 2.478 241 E HA -0.158 4.189 4.350 -0.005 0.000 0.198 241 E C 1.561 178.278 176.600 0.195 0.000 1.046 241 E CA 0.026 56.518 56.400 0.153 0.000 0.870 241 E CB -0.960 28.804 29.700 0.105 0.000 0.818 241 E HN 0.092 nan 8.360 nan 0.000 0.527 242 F N 1.582 121.623 119.950 0.153 0.000 2.269 242 F HA -0.130 4.395 4.527 -0.004 0.000 0.301 242 F C 1.833 177.686 175.800 0.088 0.000 1.082 242 F CA 0.852 58.935 58.000 0.139 0.000 1.360 242 F CB -0.073 39.079 39.000 0.254 0.000 1.041 242 F HN -0.099 nan 8.300 nan 0.000 0.512 243 V N 0.410 120.388 119.914 0.106 0.000 2.343 243 V HA -0.289 3.828 4.120 -0.005 0.000 0.247 243 V C 2.061 178.107 176.094 -0.081 0.000 1.051 243 V CA 2.210 64.503 62.300 -0.011 0.000 1.036 243 V CB -0.645 31.258 31.823 0.134 0.000 0.654 243 V HN 0.267 nan 8.190 nan 0.000 0.451 244 D N -0.024 120.358 120.400 -0.029 0.000 2.178 244 D HA -0.102 4.535 4.640 -0.005 0.000 0.202 244 D C 2.062 178.311 176.300 -0.086 0.000 0.974 244 D CA 1.231 55.209 54.000 -0.035 0.000 0.841 244 D CB -0.102 40.696 40.800 -0.003 0.000 0.953 244 D HN 0.410 nan 8.370 nan 0.000 0.478 245 I N 0.724 121.205 120.570 -0.149 0.000 2.315 245 I HA -0.196 3.971 4.170 -0.005 0.000 0.248 245 I C 2.373 178.369 176.117 -0.202 0.000 1.117 245 I CA 0.683 61.872 61.300 -0.185 0.000 1.404 245 I CB -0.108 37.765 38.000 -0.211 0.000 1.071 245 I HN -0.069 nan 8.210 nan 0.000 0.419 246 I N 0.472 120.813 120.570 -0.381 0.000 2.252 246 I HA -0.230 3.937 4.170 -0.005 0.000 0.245 246 I C 2.349 178.408 176.117 -0.097 0.000 1.102 246 I CA 1.013 62.111 61.300 -0.337 0.000 1.385 246 I CB -0.343 37.373 38.000 -0.472 0.000 1.064 246 I HN 0.094 nan 8.210 nan 0.000 0.414 247 K N 1.100 121.465 120.400 -0.058 0.000 2.280 247 K HA -0.030 4.287 4.320 -0.005 0.000 0.202 247 K C 1.984 178.546 176.600 -0.063 0.000 1.047 247 K CA 1.216 57.517 56.287 0.022 0.000 0.942 247 K CB -0.544 31.959 32.500 0.005 0.000 0.739 247 K HN 0.309 nan 8.250 nan 0.000 0.457 248 A N 1.107 123.887 122.820 -0.066 0.000 2.209 248 A HA -0.071 4.246 4.320 -0.005 0.000 0.212 248 A C 1.671 179.112 177.584 -0.238 0.000 1.158 248 A CA 1.551 53.557 52.037 -0.052 0.000 0.742 248 A CB -0.657 18.377 19.000 0.055 0.000 0.790 248 A HN 0.393 nan 8.150 nan 0.000 0.472 249 T N -2.431 111.859 114.554 -0.439 0.000 3.206 249 T HA 0.255 4.602 4.350 -0.005 0.000 0.253 249 T C 0.584 174.847 174.700 -0.727 0.000 1.042 249 T CA -0.291 61.178 62.100 -1.051 0.000 0.931 249 T CB -0.212 68.250 68.868 -0.677 0.000 1.029 249 T HN 0.542 nan 8.240 nan 0.000 0.564 250 Q N 0.000 119.412 119.800 -0.647 0.000 2.315 250 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 250 Q CA 0.000 55.400 55.803 -0.671 0.000 1.022 250 Q CB 0.000 28.439 28.738 -0.498 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481