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_K 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 2.909 123.318 120.400 0.014 0.000 2.144 3 K HA 0.668 4.985 4.320 -0.006 0.000 0.270 3 K C -2.674 173.954 176.600 0.047 0.000 1.005 3 K CA -1.859 54.440 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 1.733 121.580 119.800 0.079 0.000 2.263 5 Q HA 0.047 4.383 4.340 -0.006 0.000 0.289 5 Q C -2.015 174.035 176.000 0.084 0.000 1.061 5 Q CA -1.226 54.625 55.803 0.079 0.000 0.927 5 Q CB -0.036 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 -0.732 176.556 177.300 -0.020 0.000 1.244 6 P CA -0.023 63.110 63.100 0.056 0.000 0.801 6 P CB 0.941 32.653 31.700 0.020 0.000 1.006 7 I N 0.523 121.069 120.570 -0.040 0.000 2.498 7 I HA 0.498 4.665 4.170 -0.006 0.000 0.290 7 I C -0.259 175.797 176.117 -0.102 0.000 1.032 7 I CA -1.033 60.218 61.300 -0.080 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 5.192 127.920 122.820 -0.154 0.000 2.431 8 A HA 0.826 5.143 4.320 -0.006 0.000 0.318 8 A C -0.362 177.236 177.584 0.023 0.000 1.330 8 A CA -0.456 51.544 52.037 -0.061 0.000 0.804 8 A CB 0.777 19.626 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 -0.006 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 0.792 19.773 19.000 -0.032 0.000 1.164 9 A HN 1.927 nan 8.150 nan 0.000 0.498 10 A N 2.193 124.868 122.820 -0.242 0.000 2.305 10 A HA 0.633 4.949 4.320 -0.006 0.000 0.322 10 A C -0.202 177.188 177.584 -0.324 0.000 1.187 10 A CA -0.623 51.140 52.037 -0.457 0.000 0.825 10 A CB 0.412 18.850 19.000 -0.938 0.000 1.164 10 A HN 0.753 nan 8.150 nan 0.000 0.498 11 N N 2.134 120.750 118.700 -0.141 0.000 2.800 11 N HA 0.228 4.965 4.740 -0.006 0.000 0.240 11 N C -1.526 174.050 175.510 0.110 0.000 1.096 11 N CA -0.465 52.545 53.050 -0.066 0.000 0.877 11 N CB 0.165 38.619 38.487 -0.055 0.000 1.138 11 N HN 0.584 nan 8.380 nan 0.000 0.509 12 W N 4.654 125.902 121.300 -0.087 0.000 2.598 12 W HA 0.215 4.872 4.660 -0.005 0.000 0.396 12 W C 0.684 177.178 176.519 -0.041 0.000 1.142 12 W CA -0.768 56.541 57.345 -0.061 0.000 1.568 12 W CB -0.292 29.145 29.460 -0.037 0.000 1.637 12 W HN 0.185 nan 8.180 nan 0.000 0.417 16 G N 0.156 108.909 108.800 -0.079 0.000 2.406 16 G HA2 0.455 4.412 3.960 -0.006 0.000 0.680 16 G HA3 0.455 4.412 3.960 -0.006 0.000 0.680 16 G C -0.557 174.256 174.900 -0.146 0.000 1.338 16 G CA -0.096 44.876 45.100 -0.213 0.000 0.941 16 G HN 2.102 nan 8.290 nan 0.000 0.633 17 S N 0.893 116.472 115.700 -0.203 0.000 2.565 17 S HA 0.815 5.281 4.470 -0.006 0.000 0.290 17 S C -0.715 173.773 174.600 -0.188 0.000 1.150 17 S CA -0.582 57.548 58.200 -0.117 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 -0.121 0.000 1.154 18 P CA 1.482 64.542 63.100 -0.068 0.000 0.865 18 P CB -0.006 31.707 31.700 0.021 0.000 0.789 19 D N -0.438 119.898 120.400 -0.106 0.000 2.103 19 D HA -0.102 4.535 4.640 -0.006 0.000 0.199 19 D C 2.238 178.448 176.300 -0.151 0.000 0.978 19 D CA 1.234 55.171 54.000 -0.105 0.000 0.829 19 D CB -0.519 40.234 40.800 -0.078 0.000 0.981 19 D HN 0.162 nan 8.370 nan 0.000 0.464 20 S N 0.501 116.092 115.700 -0.183 0.000 2.370 20 S HA -0.105 4.361 4.470 -0.006 0.000 0.226 20 S C 2.256 176.672 174.600 -0.308 0.000 1.033 20 S CA 0.663 58.732 58.200 -0.219 0.000 1.011 20 S CB -0.276 62.788 63.200 -0.227 0.000 0.852 20 S HN 0.165 nan 8.310 nan 0.000 0.457 21 L N 1.560 122.539 121.223 -0.407 0.000 2.083 21 L HA -0.073 4.264 4.340 -0.006 0.000 0.209 21 L C 2.835 179.504 176.870 -0.335 0.000 1.083 21 L CA 1.532 56.036 54.840 -0.560 0.000 0.752 21 L CB -0.802 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 -1.162 114.410 115.700 -0.213 0.000 2.447 22 S HA -0.170 4.297 4.470 -0.006 0.000 0.233 22 S C 1.713 176.224 174.600 -0.150 0.000 1.006 22 S CA 0.779 58.901 58.200 -0.130 0.000 0.957 22 S CB -0.215 62.937 63.200 -0.080 0.000 0.773 22 S HN 0.430 nan 8.310 nan 0.000 0.507 23 E N 0.958 121.052 120.200 -0.177 0.000 2.072 23 E HA 0.003 4.349 4.350 -0.006 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 29.402 29.700 -0.149 0.000 0.750 23 E HN 0.511 nan 8.360 nan 0.000 0.452 24 L N 0.749 121.778 121.223 -0.324 0.000 2.017 24 L HA -0.213 4.123 4.340 -0.006 0.000 0.208 24 L C 2.455 178.875 176.870 -0.750 0.000 1.073 24 L CA 1.052 55.567 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 -0.235 120.085 120.570 -0.417 0.000 2.335 25 I HA -0.334 3.833 4.170 -0.006 0.000 0.251 25 I C 2.028 178.042 176.117 -0.172 0.000 1.129 25 I CA 1.170 62.328 61.300 -0.236 0.000 1.402 25 I CB -0.401 37.574 38.000 -0.042 0.000 1.069 25 I HN 0.320 nan 8.210 nan 0.000 0.424 26 D N 0.701 121.008 120.400 -0.157 0.000 2.097 26 D HA -0.146 4.491 4.640 -0.006 0.000 0.197 26 D C 2.224 178.488 176.300 -0.060 0.000 0.984 26 D CA 0.956 54.906 54.000 -0.085 0.000 0.826 26 D CB -0.275 40.480 40.800 -0.075 0.000 0.973 26 D HN 0.272 nan 8.370 nan 0.000 0.460 27 L N 0.133 121.289 121.223 -0.112 0.000 2.012 27 L HA -0.214 4.122 4.340 -0.006 0.000 0.210 27 L C 2.280 179.230 176.870 0.133 0.000 1.073 27 L CA 1.362 56.189 54.840 -0.022 0.000 0.748 27 L CB -0.226 41.788 42.059 -0.075 0.000 0.891 27 L HN -0.077 nan 8.230 nan 0.000 0.431 28 F N 0.617 120.556 119.950 -0.018 0.000 2.102 28 F HA -0.212 4.311 4.527 -0.005 0.000 0.298 28 F C 2.540 178.302 175.800 -0.064 0.000 1.105 28 F CA 1.067 59.002 58.000 -0.109 0.000 1.239 28 F CB -1.575 37.164 39.000 -0.433 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 0.124 0.000 2.272 29 N HA -0.145 4.592 4.740 -0.006 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 -1.695 114.077 115.700 0.120 0.000 2.614 30 S HA 0.183 4.650 4.470 -0.006 0.000 0.230 30 S C 0.371 175.051 174.600 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 3.350 118.040 114.554 0.228 0.000 2.758 31 T HA 0.478 4.824 4.350 -0.006 0.000 0.285 31 T C -0.285 174.587 174.700 0.286 0.000 0.981 31 T CA -0.484 61.752 62.100 0.226 0.000 0.965 31 T CB 1.304 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 0.571 5.037 4.470 -0.006 0.000 0.281 32 S C -0.111 174.571 174.600 0.136 0.000 1.198 32 S CA -0.854 57.443 58.200 0.163 0.000 1.063 32 S CB 0.363 63.614 63.200 0.085 0.000 0.972 32 S HN 0.582 nan 8.310 nan 0.000 0.486 33 I N 3.085 123.737 120.570 0.137 0.000 2.355 33 I HA 0.266 4.432 4.170 -0.006 0.000 0.288 33 I C 0.144 176.270 176.117 0.015 0.000 0.999 33 I CA -0.593 60.720 61.300 0.021 0.000 1.163 33 I CB 1.097 39.029 38.000 -0.113 0.000 1.316 33 I HN 0.586 nan 8.210 nan 0.000 0.454 34 N N 6.302 125.045 118.700 0.071 0.000 2.346 34 N HA 0.055 4.792 4.740 -0.006 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 -0.183 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 -2.488 116.578 119.070 -0.006 0.000 3.017 35 H HA 0.278 4.831 4.556 -0.006 0.000 0.346 35 H C -1.592 173.723 175.328 -0.023 0.000 1.286 35 H CA -0.708 55.330 56.048 -0.016 0.000 1.120 35 H CB 0.980 30.723 29.762 -0.031 0.000 1.860 35 H HN -0.222 nan 8.280 nan 0.000 0.542 36 D N 1.326 121.754 120.400 0.047 0.000 2.336 36 D HA 0.354 4.991 4.640 -0.006 0.000 0.249 36 D C -0.810 175.454 176.300 -0.061 0.000 1.213 36 D CA 0.063 54.045 54.000 -0.029 0.000 0.870 36 D CB 0.377 41.196 40.800 0.031 0.000 1.076 36 D HN 0.478 nan 8.370 nan 0.000 0.483 37 V N 3.665 123.460 119.914 -0.198 0.000 2.969 37 V HA 0.386 4.502 4.120 -0.006 0.000 0.304 37 V C -1.660 174.295 176.094 -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 33.817 31.823 -0.350 0.000 1.045 37 V HN 0.484 nan 8.190 nan 0.000 0.428 38 Q N 4.649 124.332 119.800 -0.195 0.000 2.303 38 Q HA 0.551 4.888 4.340 -0.006 0.000 0.257 38 Q C -0.975 174.778 176.000 -0.410 0.000 0.941 38 Q CA 0.002 55.657 55.803 -0.246 0.000 0.931 38 Q CB 1.026 29.685 28.738 -0.132 0.000 1.215 38 Q HN 0.906 nan 8.270 nan 0.000 0.437 39 C N 3.649 122.583 119.300 -0.610 0.000 2.341 39 C HA 0.804 5.261 4.460 -0.006 0.000 0.338 39 C C -0.496 174.057 174.990 -0.728 0.000 1.257 39 C CA -0.780 57.730 59.018 -0.848 0.000 1.883 39 C CB 0.693 27.380 27.740 -1.756 0.000 2.334 39 C HN 0.663 nan 8.230 nan 0.000 0.524 40 V N 3.693 123.278 119.914 -0.548 0.000 2.588 40 V HA 0.510 4.626 4.120 -0.006 0.000 0.304 40 V C -0.527 175.359 176.094 -0.347 0.000 1.042 40 V CA -0.460 61.545 62.300 -0.492 0.000 0.877 40 V CB 1.861 33.340 31.823 -0.573 0.000 0.996 40 V HN 0.652 nan 8.190 nan 0.000 0.425 41 V N 3.953 123.681 119.914 -0.311 0.000 2.326 41 V HA 0.743 4.859 4.120 -0.006 0.000 0.281 41 V C 0.392 176.260 176.094 -0.376 0.000 1.015 41 V CA -0.434 61.580 62.300 -0.476 0.000 0.823 41 V CB 1.453 32.941 31.823 -0.558 0.000 1.009 41 V HN 0.997 nan 8.190 nan 0.000 0.436 42 A N 4.549 127.162 122.820 -0.345 0.000 2.305 42 A HA 0.964 5.281 4.320 -0.006 0.000 0.322 42 A C 0.210 177.727 177.584 -0.112 0.000 1.187 42 A CA 0.029 51.966 52.037 -0.166 0.000 0.825 42 A CB 1.198 20.131 19.000 -0.112 0.000 1.164 42 A HN 1.150 nan 8.150 nan 0.000 0.498 43 S N 0.470 116.165 115.700 -0.009 0.000 2.703 43 S HA 0.786 5.253 4.470 -0.006 0.000 0.273 43 S C -0.122 174.494 174.600 0.028 0.000 1.178 43 S CA -0.032 58.216 58.200 0.081 0.000 0.838 43 S CB 0.650 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 -0.221 114.315 114.554 -0.029 0.000 2.884 44 T HA 0.508 4.855 4.350 -0.006 0.000 0.277 44 T C 1.293 175.898 174.700 -0.159 0.000 0.976 44 T CA -0.285 61.735 62.100 -0.133 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 0.622 120.511 119.950 -0.101 0.000 2.192 45 F HA -0.100 4.423 4.527 -0.006 0.000 0.301 45 F C 2.223 177.956 175.800 -0.111 0.000 1.079 45 F CA 1.033 58.963 58.000 -0.116 0.000 1.303 45 F CB -1.906 37.008 39.000 -0.143 0.000 1.024 45 F HN 0.346 nan 8.300 nan 0.000 0.494 46 V N -0.381 119.052 119.914 -0.801 0.000 2.252 46 V HA -0.311 3.805 4.120 -0.006 0.000 0.249 46 V C 2.186 178.095 176.094 -0.309 0.000 1.056 46 V CA 2.497 64.438 62.300 -0.599 0.000 1.022 46 V CB -1.223 30.061 31.823 -0.898 0.000 0.641 46 V HN 0.514 nan 8.190 nan 0.000 0.445 47 H N -0.922 118.120 119.070 -0.047 0.000 2.592 47 H HA 0.300 4.853 4.556 -0.006 0.000 0.265 47 H C 2.003 177.410 175.328 0.132 0.000 0.955 47 H CA 0.705 56.795 56.048 0.070 0.000 1.175 47 H CB 0.373 30.227 29.762 0.153 0.000 1.433 47 H HN 0.372 nan 8.280 nan 0.000 0.537 48 L N 1.395 122.734 121.223 0.194 0.000 2.079 48 L HA -0.070 4.267 4.340 -0.006 0.000 0.210 48 L C 2.364 179.397 176.870 0.271 0.000 1.081 48 L CA 1.603 56.569 54.840 0.211 0.000 0.752 48 L CB -0.841 41.316 42.059 0.163 0.000 0.896 48 L HN 0.194 nan 8.230 nan 0.000 0.433 49 A N -1.215 121.761 122.820 0.260 0.000 1.929 49 A HA -0.203 4.113 4.320 -0.006 0.000 0.216 49 A C 2.350 180.060 177.584 0.210 0.000 1.176 49 A CA 1.687 53.910 52.037 0.310 0.000 0.628 49 A CB -0.537 18.628 19.000 0.274 0.000 0.816 49 A HN 0.512 nan 8.150 nan 0.000 0.444 50 M N 0.553 120.262 119.600 0.182 0.000 2.059 50 M HA -0.160 4.317 4.480 -0.006 0.000 0.259 50 M C 2.396 178.777 176.300 0.135 0.000 1.072 50 M CA 2.636 58.021 55.300 0.142 0.000 1.117 50 M CB -0.685 31.999 32.600 0.140 0.000 1.320 50 M HN 0.586 nan 8.290 nan 0.000 0.408 51 T N -1.183 113.475 114.554 0.175 0.000 2.746 51 T HA -0.184 4.162 4.350 -0.006 0.000 0.267 51 T C 1.950 176.712 174.700 0.103 0.000 1.039 51 T CA 1.431 63.620 62.100 0.148 0.000 1.142 51 T CB -0.604 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 -0.006 0.000 0.203 52 K C 2.146 178.772 176.600 0.042 0.000 1.046 52 K CA 1.445 57.784 56.287 0.085 0.000 0.938 52 K CB -0.213 32.354 32.500 0.113 0.000 0.737 52 K HN 0.625 nan 8.250 nan 0.000 0.458 53 E N -0.402 119.830 120.200 0.054 0.000 2.372 53 E HA -0.011 4.336 4.350 -0.006 0.000 0.201 53 E C 1.752 178.369 176.600 0.028 0.000 0.938 53 E CA 0.113 56.530 56.400 0.030 0.000 0.944 53 E CB 0.340 30.060 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 0.128 4.464 4.340 -0.006 0.000 0.203 54 R C 0.495 176.806 176.300 0.018 0.000 1.012 54 R CA -0.115 56.001 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 1.456 122.694 121.223 0.027 0.000 2.361 55 L HA 0.087 4.424 4.340 -0.006 0.000 0.278 55 L C 0.458 177.337 176.870 0.014 0.000 1.113 55 L CA 0.615 55.458 54.840 0.005 0.000 0.849 55 L CB 1.519 43.583 42.059 0.009 0.000 1.155 55 L HN 0.148 nan 8.230 nan 0.000 0.452 56 S N 2.138 117.845 115.700 0.010 0.000 2.559 56 S HA 0.129 4.596 4.470 -0.006 0.000 0.226 56 S C 0.751 175.379 174.600 0.047 0.000 1.030 56 S CA -0.240 57.973 58.200 0.022 0.000 0.956 56 S CB -0.405 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 4.268 123.318 119.070 -0.032 0.000 3.094 57 H HA 0.119 4.672 4.556 -0.006 0.000 0.320 57 H C -1.855 173.542 175.328 0.116 0.000 1.000 57 H CA -0.550 55.520 56.048 0.037 0.000 1.413 57 H CB 1.066 30.825 29.762 -0.005 0.000 1.405 57 H HN 0.075 nan 8.280 nan 0.000 0.586 58 P HA -0.089 nan 4.420 nan 0.000 0.219 58 P C 0.763 178.211 177.300 0.247 0.000 1.146 58 P CA 1.542 64.710 63.100 0.113 0.000 0.808 58 P CB 0.276 31.965 31.700 -0.020 0.000 0.779 59 K N -2.267 118.464 120.400 0.551 0.000 2.426 59 K HA 0.116 4.432 4.320 -0.006 0.000 0.193 59 K C 0.146 176.742 176.600 -0.008 0.000 1.028 59 K CA 0.047 56.458 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 -0.017 0.000 2.399 60 F HA 0.402 4.926 4.527 -0.005 0.000 0.328 60 F C 0.167 175.892 175.800 -0.124 0.000 1.084 60 F CA -0.969 56.954 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 3.602 123.485 119.914 -0.052 0.000 3.114 61 V HA 0.612 4.728 4.120 -0.006 0.000 0.308 61 V C -0.983 175.015 176.094 -0.159 0.000 1.168 61 V CA -0.878 61.340 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 2.384 122.913 120.570 -0.068 0.000 2.750 62 I HA 1.024 5.191 4.170 -0.006 0.000 0.308 62 I C -0.354 175.784 176.117 0.035 0.000 1.016 62 I CA -0.556 60.723 61.300 -0.036 0.000 1.098 62 I CB 2.023 40.046 38.000 0.040 0.000 1.279 62 I HN 0.774 nan 8.210 nan 0.000 0.454 63 A N 3.161 126.003 122.820 0.037 0.000 2.556 63 A HA 0.889 5.205 4.320 -0.006 0.000 0.294 63 A C -0.718 176.929 177.584 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 -0.006 0.000 0.284 64 A C 0.532 178.126 177.584 0.017 0.000 1.115 64 A CA -0.309 51.772 52.037 0.074 0.000 0.812 64 A CB 0.413 19.458 19.000 0.075 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 -0.006 0.000 0.207 65 Q C -0.037 175.916 176.000 -0.079 0.000 0.956 65 Q CA 0.886 56.651 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 -1.958 116.695 118.700 -0.077 0.000 3.533 66 N HA 0.400 5.136 4.740 -0.006 0.000 0.229 66 N C -2.281 173.159 175.510 -0.117 0.000 1.418 66 N CA -0.103 52.884 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 -0.381 122.356 122.820 -0.139 0.000 2.427 67 A HA 0.663 4.979 4.320 -0.006 0.000 0.298 67 A C 0.585 178.093 177.584 -0.126 0.000 1.036 67 A CA -0.120 51.832 52.037 -0.142 0.000 0.701 67 A CB 1.174 20.051 19.000 -0.206 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 4.305 3.960 -0.006 0.000 0.213 68 G HA3 0.349 4.305 3.960 -0.006 0.000 0.213 68 G C 0.303 175.156 174.900 -0.079 0.000 1.142 68 G CA 0.802 45.844 45.100 -0.097 0.000 0.793 68 G HN 1.273 nan 8.290 nan 0.000 0.534 69 N N -3.734 114.920 118.700 -0.077 0.000 3.356 69 N HA 0.416 5.153 4.740 -0.006 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 -0.021 nan 8.380 nan 0.000 0.500 70 A N -0.466 122.332 122.820 -0.038 0.000 1.978 70 A HA -0.186 4.131 4.320 -0.006 0.000 0.220 70 A C 1.266 178.848 177.584 -0.003 0.000 1.170 70 A CA 1.928 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 0.271 120.664 120.400 -0.011 0.000 2.117 71 D HA 0.054 4.691 4.640 -0.006 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 -0.274 40.518 40.800 -0.014 0.000 0.967 71 D HN 0.488 nan 8.370 nan 0.000 0.464 81 A N 0.975 123.883 122.820 0.146 0.000 1.877 81 A HA -0.194 4.123 4.320 -0.006 0.000 0.216 81 A C 2.352 180.010 177.584 0.123 0.000 1.186 81 A CA 2.567 54.679 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 0.114 115.873 115.700 0.099 0.000 2.356 82 S HA -0.103 4.364 4.470 -0.006 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 -0.810 62.414 63.200 0.040 0.000 0.867 82 S HN 0.419 nan 8.310 nan 0.000 0.449 83 L N 0.832 122.167 121.223 0.187 0.000 2.046 83 L HA -0.114 4.223 4.340 -0.006 0.000 0.208 83 L C 2.922 179.981 176.870 0.315 0.000 1.077 83 L CA 1.657 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 0.489 121.052 120.400 0.272 0.000 2.009 84 K HA -0.202 4.115 4.320 -0.006 0.000 0.210 84 K C 1.655 178.281 176.600 0.043 0.000 1.049 84 K CA 1.819 58.113 56.287 0.011 0.000 0.929 84 K CB -0.368 32.096 32.500 -0.059 0.000 0.714 84 K HN 0.205 nan 8.250 nan 0.000 0.440 85 D N -0.583 119.873 120.400 0.093 0.000 2.144 85 D HA -0.160 4.476 4.640 -0.006 0.000 0.199 85 D C 1.614 177.985 176.300 0.119 0.000 0.984 85 D CA 0.849 54.897 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 0.538 120.507 119.950 0.032 0.000 2.451 86 F HA 0.083 4.606 4.527 -0.006 0.000 0.299 86 F C 1.460 177.281 175.800 0.035 0.000 1.101 86 F CA 1.358 59.381 58.000 0.038 0.000 1.436 86 F CB 0.212 39.246 39.000 0.057 0.000 1.074 86 F HN 0.099 nan 8.300 nan 0.000 0.553 87 G N 0.605 109.433 108.800 0.047 0.000 2.141 87 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.195 87 G HA3 -0.144 3.813 3.960 -0.006 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 1.012 121.020 119.914 0.156 0.000 2.417 88 V HA 0.460 4.576 4.120 -0.006 0.000 0.291 88 V C 0.562 176.715 176.094 0.099 0.000 1.024 88 V CA -0.700 61.732 62.300 0.220 0.000 0.861 88 V CB 1.683 33.719 31.823 0.355 0.000 0.985 88 V HN 0.287 nan 8.190 nan 0.000 0.436 89 N N 2.467 121.251 118.700 0.140 0.000 2.197 89 N HA 0.096 4.832 4.740 -0.006 0.000 0.201 89 N C -0.463 175.169 175.510 0.203 0.000 1.148 89 N CA 0.206 53.246 53.050 -0.017 0.000 0.883 89 N CB 0.753 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 5.325 4.660 -0.005 0.000 0.346 90 W C -0.320 176.344 176.519 0.242 0.000 1.071 90 W CA -0.518 56.954 57.345 0.212 0.000 1.206 90 W CB 1.436 30.951 29.460 0.091 0.000 1.413 90 W HN -0.311 nan 8.180 nan 0.000 0.542 91 I N 1.651 122.434 120.570 0.355 0.000 2.775 91 I HA 0.455 4.622 4.170 -0.006 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 0.130 0.000 1.029 91 I CB 1.666 39.580 38.000 -0.142 0.000 1.282 91 I HN 0.046 nan 8.210 nan 0.000 0.426 92 V N 7.499 127.439 119.914 0.042 0.000 2.383 92 V HA 0.497 4.614 4.120 -0.006 0.000 0.275 92 V C -0.102 175.989 176.094 -0.006 0.000 1.036 92 V CA -0.282 62.039 62.300 0.036 0.000 0.889 92 V CB 1.183 33.018 31.823 0.021 0.000 0.985 92 V HN 0.457 nan 8.190 nan 0.000 0.459 93 L N 3.167 124.390 121.223 0.001 0.000 2.333 93 L HA 0.779 5.115 4.340 -0.006 0.000 0.263 93 L C 1.082 177.959 176.870 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 -0.212 108.591 108.800 0.005 0.000 2.153 94 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.252 94 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.252 94 G C 0.335 175.253 174.900 0.030 0.000 0.994 94 G CA 0.166 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 1.135 120.182 119.070 -0.037 0.000 2.948 95 H HA 0.224 4.776 4.556 -0.006 0.000 0.351 95 H C 2.241 177.547 175.328 -0.038 0.000 1.079 95 H CA 1.172 57.200 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 3.471 118.964 115.700 -0.344 0.000 2.412 96 S HA -0.350 4.117 4.470 -0.006 0.000 0.246 96 S C 1.794 176.183 174.600 -0.353 0.000 1.073 96 S CA 1.894 60.037 58.200 -0.094 0.000 1.186 96 S CB -0.545 62.727 63.200 0.120 0.000 1.084 96 S HN 0.875 nan 8.310 nan 0.000 0.434 97 E N 2.300 122.234 120.200 -0.444 0.000 2.160 97 E HA -0.217 4.130 4.350 -0.006 0.000 0.195 97 E C 2.100 178.527 176.600 -0.288 0.000 0.991 97 E CA 1.113 57.010 56.400 -0.838 0.000 0.810 97 E CB -0.584 28.819 29.700 -0.494 0.000 0.742 97 E HN 0.588 nan 8.360 nan 0.000 0.466 98 R N 0.698 121.185 120.500 -0.021 0.000 2.120 98 R HA 0.004 4.340 4.340 -0.006 0.000 0.234 98 R C 2.520 178.860 176.300 0.067 0.000 1.123 98 R CA 1.232 57.396 56.100 0.107 0.000 0.975 98 R CB -0.310 29.998 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 -0.030 4.307 4.340 -0.006 0.000 0.224 99 R C 2.363 178.733 176.300 0.117 0.000 1.136 99 R CA 1.425 57.559 56.100 0.058 0.000 0.968 99 R CB -0.320 30.035 30.300 0.092 0.000 0.863 99 R HN 0.414 nan 8.270 nan 0.000 0.433 100 W N -0.499 120.857 121.300 0.092 0.000 2.576 100 W HA 0.028 4.684 4.660 -0.006 0.000 0.275 100 W C 1.302 177.858 176.519 0.061 0.000 1.241 100 W CA 0.160 57.546 57.345 0.069 0.000 1.328 100 W CB -0.672 28.825 29.460 0.061 0.000 1.092 100 W HN 0.025 nan 8.180 nan 0.000 0.586 101 Y N 0.513 120.593 120.300 -0.367 0.000 2.262 101 Y HA -0.021 4.526 4.550 -0.006 0.000 0.295 101 Y C 1.983 177.612 175.900 -0.452 0.000 1.121 101 Y CA 1.532 59.366 58.100 -0.443 0.000 1.144 101 Y CB -0.770 37.143 38.460 -0.910 0.000 1.043 101 Y HN -0.222 nan 8.280 nan 0.000 0.528 102 Y N -0.213 120.084 120.300 -0.006 0.000 2.466 102 Y HA 0.280 4.826 4.550 -0.006 0.000 0.272 102 Y C 1.708 177.588 175.900 -0.034 0.000 1.169 102 Y CA 0.294 58.382 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 1.246 110.091 108.800 0.076 0.000 2.246 103 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.273 103 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.273 103 G C -0.291 174.646 174.900 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 1.137 121.378 120.200 0.068 0.000 2.259 104 E HA 0.387 4.733 4.350 -0.006 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 0.026 0.000 1.051 104 E HN 0.493 nan 8.360 nan 0.000 0.409 105 T N 0.771 115.340 114.554 0.025 0.000 2.816 105 T HA 0.108 4.454 4.350 -0.006 0.000 0.282 105 T C 1.115 175.823 174.700 0.014 0.000 0.993 105 T CA -0.818 61.295 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 0.814 119.522 118.700 0.013 0.000 2.149 106 N HA -0.116 4.621 4.740 -0.006 0.000 0.188 106 N C 1.691 177.199 175.510 -0.003 0.000 1.019 106 N CA 1.334 54.386 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 -0.006 0.000 0.191 107 E C 2.093 178.688 176.600 -0.008 0.000 0.985 107 E CA 0.445 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 0.222 120.788 120.570 -0.007 0.000 2.202 108 I HA -0.222 3.944 4.170 -0.006 0.000 0.242 108 I C 2.409 178.511 176.117 -0.025 0.000 1.091 108 I CA 1.006 62.298 61.300 -0.014 0.000 1.368 108 I CB -0.282 37.713 38.000 -0.008 0.000 1.058 108 I HN 0.098 nan 8.210 nan 0.000 0.410 109 V N 0.415 120.315 119.914 -0.022 0.000 2.515 109 V HA -0.163 3.954 4.120 -0.006 0.000 0.250 109 V C 2.484 178.550 176.094 -0.046 0.000 1.058 109 V CA 1.727 64.007 62.300 -0.034 0.000 1.064 109 V CB -0.536 31.273 31.823 -0.024 0.000 0.675 109 V HN 0.332 nan 8.190 nan 0.000 0.461 110 A N 0.238 123.035 122.820 -0.038 0.000 1.877 110 A HA -0.227 4.089 4.320 -0.006 0.000 0.216 110 A C 2.003 179.556 177.584 -0.053 0.000 1.186 110 A CA 2.067 54.077 52.037 -0.046 0.000 0.620 110 A CB -0.931 18.053 19.000 -0.027 0.000 0.822 110 A HN 0.606 nan 8.150 nan 0.000 0.443 111 D N -0.313 120.063 120.400 -0.041 0.000 2.117 111 D HA -0.119 4.517 4.640 -0.006 0.000 0.197 111 D C 1.940 178.205 176.300 -0.057 0.000 0.987 111 D CA 1.300 55.275 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 -0.067 4.249 4.320 -0.006 0.000 0.207 112 K C 2.198 178.734 176.600 -0.106 0.000 1.049 112 K CA 0.514 56.749 56.287 -0.087 0.000 0.931 112 K CB -0.025 32.421 32.500 -0.089 0.000 0.714 112 K HN -0.002 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 -0.253 3.864 4.120 -0.006 0.000 0.247 113 V C 2.356 178.377 176.094 -0.122 0.000 1.051 113 V CA 2.037 64.263 62.300 -0.122 0.000 1.036 113 V CB -0.629 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 4.193 4.320 -0.006 0.000 0.217 114 A C 2.430 179.975 177.584 -0.064 0.000 1.181 114 A CA 2.150 54.134 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 -0.111 122.673 122.820 -0.060 0.000 1.877 115 A HA 0.150 4.467 4.320 -0.006 0.000 0.216 115 A C 2.541 180.107 177.584 -0.029 0.000 1.186 115 A CA 2.223 54.234 52.037 -0.042 0.000 0.620 115 A CB -1.132 17.837 19.000 -0.052 0.000 0.822 115 A HN 1.091 nan 8.150 nan 0.000 0.443 116 A N -0.573 122.199 122.820 -0.079 0.000 1.883 116 A HA -0.056 4.260 4.320 -0.006 0.000 0.217 116 A C 2.253 179.896 177.584 0.098 0.000 1.186 116 A CA 1.946 53.934 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 -0.154 119.761 119.914 0.002 0.000 2.332 117 V HA -0.275 3.842 4.120 -0.006 0.000 0.248 117 V C 3.071 179.173 176.094 0.012 0.000 1.055 117 V CA 2.013 64.307 62.300 -0.011 0.000 1.038 117 V CB -1.258 30.513 31.823 -0.088 0.000 0.651 117 V HN 0.644 nan 8.190 nan 0.000 0.450 118 A N -0.263 122.562 122.820 0.009 0.000 1.908 118 A HA -0.220 4.097 4.320 -0.006 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 -1.361 114.398 115.700 0.099 0.000 2.603 119 S HA 0.309 4.775 4.470 -0.006 0.000 0.229 119 S C 1.313 175.950 174.600 0.062 0.000 0.972 119 S CA 0.936 59.218 58.200 0.137 0.000 0.935 119 S CB -0.225 63.163 63.200 0.314 0.000 0.769 119 S HN 1.752 nan 8.310 nan 0.000 0.536 120 G N 0.671 109.494 108.800 0.039 0.000 2.140 120 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.211 120 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.211 120 G C -0.119 174.669 174.900 -0.187 0.000 1.013 120 G CA -0.521 44.527 45.100 -0.087 0.000 0.705 120 G HN 0.390 nan 8.290 nan 0.000 0.508 121 F N -0.148 119.733 119.950 -0.115 0.000 2.380 121 F HA 0.787 5.310 4.527 -0.006 0.000 0.321 121 F C 0.959 176.586 175.800 -0.290 0.000 1.103 121 F CA -0.915 56.989 58.000 -0.160 0.000 1.067 121 F CB 1.008 39.944 39.000 -0.106 0.000 1.265 121 F HN -0.075 nan 8.300 nan 0.000 0.517 122 M N 2.511 121.927 119.600 -0.306 0.000 2.129 122 M HA 0.329 4.805 4.480 -0.006 0.000 0.348 122 M C -1.054 175.011 176.300 -0.392 0.000 1.116 122 M CA -0.518 54.355 55.300 -0.711 0.000 1.022 122 M CB 1.112 32.545 32.600 -1.945 0.000 1.599 122 M HN 0.144 nan 8.290 nan 0.000 0.449 123 V N 5.667 125.442 119.914 -0.230 0.000 2.435 123 V HA 0.479 4.596 4.120 -0.006 0.000 0.290 123 V C 0.160 176.251 176.094 -0.006 0.000 1.030 123 V CA -0.606 61.647 62.300 -0.078 0.000 0.881 123 V CB 1.926 33.689 31.823 -0.100 0.000 0.983 123 V HN 0.656 nan 8.190 nan 0.000 0.445 124 I N 4.492 125.115 120.570 0.087 0.000 2.307 124 I HA 0.515 4.682 4.170 -0.006 0.000 0.287 124 I C 0.548 176.699 176.117 0.057 0.000 1.054 124 I CA -0.242 61.127 61.300 0.115 0.000 1.218 124 I CB 1.230 39.336 38.000 0.177 0.000 1.398 124 I HN 0.685 nan 8.210 nan 0.000 0.475 125 A N 6.379 129.215 122.820 0.027 0.000 2.276 125 A HA 0.494 4.811 4.320 -0.006 0.000 0.300 125 A C -0.231 177.368 177.584 0.025 0.000 1.235 125 A CA -0.355 51.684 52.037 0.005 0.000 0.867 125 A CB 0.230 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 3.321 122.633 119.300 0.021 0.000 2.401 126 C HA 0.736 5.193 4.460 -0.006 0.000 0.365 126 C C 0.476 175.461 174.990 -0.008 0.000 1.250 126 C CA -0.387 58.632 59.018 0.001 0.000 2.131 126 C CB -0.786 26.940 27.740 -0.022 0.000 2.445 126 C HN 0.770 nan 8.230 nan 0.000 0.550 127 I N 0.284 120.853 120.570 -0.002 0.000 3.095 127 I HA 1.022 5.189 4.170 -0.006 0.000 0.310 127 I C -0.220 175.908 176.117 0.019 0.000 1.196 127 I CA -0.497 60.823 61.300 0.034 0.000 0.985 127 I CB 2.274 40.322 38.000 0.081 0.000 1.250 127 I HN 0.844 nan 8.210 nan 0.000 0.446 128 G N 2.125 110.963 108.800 0.063 0.000 2.358 128 G HA2 0.364 4.320 3.960 -0.006 0.000 0.303 128 G HA3 0.364 4.320 3.960 -0.006 0.000 0.303 128 G C -1.936 173.009 174.900 0.076 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 -0.239 120.040 120.200 0.131 0.000 2.232 129 E HA 0.731 5.077 4.350 -0.006 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 1.222 31.056 29.700 0.223 0.000 1.198 129 E HN 0.887 nan 8.360 nan 0.000 0.407 130 T N -0.967 113.682 114.554 0.159 0.000 2.824 130 T HA 0.177 4.523 4.350 -0.006 0.000 0.277 130 T C 1.232 176.101 174.700 0.282 0.000 0.975 130 T CA -0.645 61.548 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 0.859 122.220 121.223 0.229 0.000 2.046 131 L HA -0.033 4.303 4.340 -0.006 0.000 0.208 131 L C 2.635 179.492 176.870 -0.023 0.000 1.077 131 L CA 1.828 56.694 54.840 0.043 0.000 0.747 131 L CB -1.429 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 -0.006 0.000 0.204 132 Q C 2.150 178.157 176.000 0.012 0.000 0.988 132 Q CA 2.355 58.151 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 0.010 120.238 120.200 0.048 0.000 2.097 133 E HA -0.257 4.090 4.350 -0.006 0.000 0.196 133 E C 2.036 178.682 176.600 0.076 0.000 1.000 133 E CA 1.111 57.551 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 1.526 122.088 120.500 0.104 0.000 2.080 134 R HA -0.173 4.164 4.340 -0.006 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 -0.370 29.964 30.300 0.057 0.000 0.846 134 R HN 0.193 nan 8.270 nan 0.000 0.431 135 E N -0.480 119.686 120.200 -0.056 0.000 2.110 135 E HA -0.096 4.251 4.350 -0.006 0.000 0.193 135 E C 1.622 178.205 176.600 -0.029 0.000 0.988 135 E CA 1.514 57.875 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 -0.385 115.309 115.700 -0.010 0.000 2.603 136 S HA 0.033 4.500 4.470 -0.006 0.000 0.229 136 S C 1.344 175.950 174.600 0.008 0.000 0.972 136 S CA 0.575 58.774 58.200 -0.001 0.000 0.935 136 S CB 0.176 63.380 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 -0.006 0.000 0.251 137 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.251 137 G C 0.561 175.482 174.900 0.034 0.000 1.008 137 G CA 0.207 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 -0.462 120.064 120.500 0.043 0.000 2.388 138 R HA 0.190 4.527 4.340 -0.006 0.000 0.247 138 R C 2.297 178.635 176.300 0.063 0.000 0.931 138 R CA 0.588 56.715 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 0.364 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 -0.006 0.000 0.268 139 T C 2.010 176.754 174.700 0.074 0.000 1.041 139 T CA 1.934 64.105 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 0.547 123.395 122.820 0.046 0.000 1.908 140 A HA -0.061 4.255 4.320 -0.006 0.000 0.218 140 A C 2.604 180.191 177.584 0.004 0.000 1.181 140 A CA 1.781 53.829 52.037 0.018 0.000 0.627 140 A CB -1.099 17.915 19.000 0.022 0.000 0.818 140 A HN 0.382 nan 8.150 nan 0.000 0.445 141 V N -0.506 119.417 119.914 0.014 0.000 2.379 141 V HA -0.148 3.968 4.120 -0.006 0.000 0.245 141 V C 2.342 178.428 176.094 -0.012 0.000 1.044 141 V CA 2.228 64.528 62.300 0.001 0.000 1.036 141 V CB -0.370 31.461 31.823 0.014 0.000 0.664 141 V HN 0.309 nan 8.190 nan 0.000 0.453 142 V N -0.083 119.840 119.914 0.015 0.000 2.220 142 V HA -0.227 3.890 4.120 -0.006 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 -0.695 31.166 31.823 0.064 0.000 0.634 142 V HN 0.428 nan 8.190 nan 0.000 0.444 143 V N -0.127 119.801 119.914 0.023 0.000 2.282 143 V HA -0.307 3.810 4.120 -0.006 0.000 0.249 143 V C 2.320 178.352 176.094 -0.103 0.000 1.057 143 V CA 2.337 64.642 62.300 0.008 0.000 1.032 143 V CB -0.536 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 -0.692 120.432 121.223 -0.165 0.000 2.141 144 L HA -0.153 4.183 4.340 -0.006 0.000 0.209 144 L C 2.533 179.154 176.870 -0.414 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 -0.926 113.501 114.554 -0.213 0.000 2.821 145 T HA -0.183 4.164 4.350 -0.006 0.000 0.267 145 T C 1.910 176.524 174.700 -0.142 0.000 1.046 145 T CA 1.127 63.134 62.100 -0.155 0.000 1.139 145 T CB -0.095 68.733 68.868 -0.068 0.000 0.871 145 T HN 0.384 nan 8.240 nan 0.000 0.454 146 Q N 0.142 119.877 119.800 -0.109 0.000 2.020 146 Q HA -0.034 4.303 4.340 -0.006 0.000 0.202 146 Q C 2.339 178.278 176.000 -0.101 0.000 0.982 146 Q CA 1.009 56.771 55.803 -0.069 0.000 0.838 146 Q CB -0.236 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 0.825 121.297 120.570 -0.164 0.000 2.286 147 I HA -0.213 3.954 4.170 -0.006 0.000 0.248 147 I C 2.142 178.113 176.117 -0.244 0.000 1.115 147 I CA 1.274 62.479 61.300 -0.159 0.000 1.392 147 I CB -1.079 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 0.376 122.898 122.820 -0.497 0.000 1.930 148 A HA -0.100 4.216 4.320 -0.006 0.000 0.217 148 A C 2.521 180.085 177.584 -0.034 0.000 1.175 148 A CA 1.665 53.470 52.037 -0.387 0.000 0.627 148 A CB -0.722 18.043 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 4.247 4.320 -0.006 0.000 0.218 149 A C 2.109 179.702 177.584 0.016 0.000 1.175 149 A CA 1.501 53.536 52.037 -0.004 0.000 0.628 149 A CB -0.535 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 -0.453 120.122 120.570 0.007 0.000 2.252 150 I HA -0.237 3.929 4.170 -0.006 0.000 0.245 150 I C 2.980 179.119 176.117 0.037 0.000 1.102 150 I CA 0.951 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 0.213 0.000 1.908 151 A HA -0.287 4.030 4.320 -0.006 0.000 0.218 151 A C 2.264 180.013 177.584 0.275 0.000 1.181 151 A CA 2.038 54.335 52.037 0.433 0.000 0.627 151 A CB -0.546 18.892 19.000 0.732 0.000 0.818 151 A HN 0.304 nan 8.150 nan 0.000 0.445 152 K N -0.325 120.194 120.400 0.200 0.000 2.286 152 K HA -0.137 4.179 4.320 -0.006 0.000 0.203 152 K C 1.370 178.023 176.600 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 -0.006 0.000 0.198 153 K C -0.052 176.541 176.600 -0.012 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 1.770 122.989 121.223 -0.007 0.000 2.322 154 L HA 0.304 4.640 4.340 -0.006 0.000 0.279 154 L C 0.146 177.057 176.870 0.068 0.000 1.036 154 L CA -0.934 53.867 54.840 -0.064 0.000 0.807 154 L CB 1.238 43.098 42.059 -0.332 0.000 1.226 154 L HN -0.217 nan 8.230 nan 0.000 0.433 155 K N 1.935 122.364 120.400 0.048 0.000 2.098 155 K HA 0.132 4.449 4.320 -0.006 0.000 0.261 155 K C 0.747 177.463 176.600 0.194 0.000 0.987 155 K CA -0.173 56.175 56.287 0.102 0.000 0.916 155 K CB 1.273 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 2.161 122.693 120.400 0.220 0.000 2.127 156 K HA -0.248 4.068 4.320 -0.006 0.000 0.208 156 K C 1.369 178.124 176.600 0.259 0.000 1.047 156 K CA 1.958 58.412 56.287 0.278 0.000 0.927 156 K CB -0.186 32.387 32.500 0.121 0.000 0.716 156 K HN 0.645 nan 8.250 nan 0.000 0.450 157 A N 1.201 124.108 122.820 0.145 0.000 1.969 157 A HA -0.158 4.158 4.320 -0.006 0.000 0.218 157 A C 1.497 179.133 177.584 0.086 0.000 1.169 157 A CA 1.795 53.891 52.037 0.099 0.000 0.635 157 A CB -0.367 18.664 19.000 0.052 0.000 0.810 157 A HN 0.392 nan 8.150 nan 0.000 0.445 158 D N -0.933 119.498 120.400 0.052 0.000 2.218 158 D HA -0.172 4.465 4.640 -0.006 0.000 0.204 158 D C 1.377 177.623 176.300 -0.089 0.000 0.976 158 D CA 0.844 54.810 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 1.716 123.015 121.300 -0.001 0.000 2.424 159 W HA -0.040 4.617 4.660 -0.004 0.000 0.264 159 W C 2.418 178.930 176.519 -0.011 0.000 1.229 159 W CA 0.916 58.262 57.345 0.002 0.000 1.208 159 W CB -0.325 29.143 29.460 0.015 0.000 1.127 159 W HN -0.045 nan 8.180 nan 0.000 0.588 160 A N -0.043 122.868 122.820 0.152 0.000 2.067 160 A HA -0.122 4.194 4.320 -0.006 0.000 0.219 160 A C 1.874 179.457 177.584 -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 -0.376 119.991 120.400 -0.054 0.000 2.387 161 K HA 0.274 4.590 4.320 -0.006 0.000 0.198 161 K C -0.392 176.106 176.600 -0.169 0.000 1.022 161 K CA 0.148 56.349 56.287 -0.143 0.000 1.128 161 K CB 0.469 32.883 32.500 -0.143 0.000 0.853 161 K HN 0.282 nan 8.250 nan 0.000 0.523 162 V N 1.501 121.355 119.914 -0.101 0.000 2.513 162 V HA 0.355 4.471 4.120 -0.006 0.000 0.299 162 V C -0.139 175.971 176.094 0.028 0.000 1.035 162 V CA -0.924 61.320 62.300 -0.095 0.000 0.889 162 V CB 2.260 33.943 31.823 -0.233 0.000 0.988 162 V HN -0.235 nan 8.190 nan 0.000 0.440 163 V N 5.272 125.210 119.914 0.039 0.000 2.656 163 V HA 0.522 4.639 4.120 -0.006 0.000 0.307 163 V C -0.502 175.654 176.094 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 34.039 31.823 0.172 0.000 0.999 163 V HN 0.586 nan 8.190 nan 0.000 0.426 164 I N 3.576 124.217 120.570 0.119 0.000 2.359 164 I HA 0.660 4.827 4.170 -0.006 0.000 0.294 164 I C 0.358 176.518 176.117 0.072 0.000 0.987 164 I CA -0.310 61.047 61.300 0.096 0.000 1.225 164 I CB 1.649 39.717 38.000 0.114 0.000 1.366 164 I HN 0.721 nan 8.210 nan 0.000 0.466 165 A N 6.887 129.745 122.820 0.063 0.000 2.291 165 A HA 0.434 4.751 4.320 -0.006 0.000 0.311 165 A C -1.226 176.377 177.584 0.032 0.000 1.224 165 A CA -0.485 51.583 52.037 0.051 0.000 0.821 165 A CB 0.556 19.584 19.000 0.047 0.000 1.172 165 A HN 0.565 nan 8.150 nan 0.000 0.494 166 Y N 2.449 122.714 120.300 -0.059 0.000 2.404 166 Y HA 0.481 5.028 4.550 -0.005 0.000 0.344 166 Y C -0.268 175.592 175.900 -0.066 0.000 0.970 166 Y CA -0.558 57.519 58.100 -0.038 0.000 1.180 166 Y CB 0.714 39.159 38.460 -0.025 0.000 1.138 166 Y HN 0.672 nan 8.280 nan 0.000 0.510 167 E N 8.389 128.121 120.200 -0.780 0.000 2.279 167 E HA 0.276 4.622 4.350 -0.006 0.000 0.252 167 E C -2.843 173.272 176.600 -0.809 0.000 0.894 167 E CA -2.362 53.567 56.400 -0.785 0.000 0.785 167 E CB 1.505 30.909 29.700 -0.493 0.000 1.237 167 E HN 0.482 nan 8.360 nan 0.000 0.418 168 P HA -0.077 nan 4.420 nan 0.000 0.263 168 P C 0.987 177.844 177.300 -0.738 0.000 1.195 168 P CA 0.051 62.612 63.100 -0.899 0.000 0.762 168 P CB 0.787 31.577 31.700 -1.516 0.000 0.799 169 V N 4.112 123.795 119.914 -0.385 0.000 2.568 169 V HA -0.196 3.921 4.120 -0.006 0.000 0.253 169 V C 1.707 177.722 176.094 -0.132 0.000 1.072 169 V CA 1.582 63.775 62.300 -0.178 0.000 1.084 169 V CB -1.226 30.565 31.823 -0.052 0.000 0.676 169 V HN 0.763 nan 8.190 nan 0.000 0.469 170 W N -0.032 121.244 121.300 -0.040 0.000 2.937 170 W HA 0.369 5.026 4.660 -0.006 0.000 0.245 170 W C 1.710 178.232 176.519 0.005 0.000 1.306 170 W CA 0.588 57.916 57.345 -0.028 0.000 1.470 170 W CB -0.516 28.933 29.460 -0.018 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 -0.349 0.000 2.140 171 A HA 0.230 4.547 4.320 -0.006 0.000 0.209 171 A C 0.946 178.468 177.584 -0.104 0.000 1.181 171 A CA -0.161 51.737 52.037 -0.232 0.000 0.824 171 A CB -0.463 18.211 19.000 -0.543 0.000 0.879 171 A HN 0.165 nan 8.150 nan 0.000 0.480 172 I N 1.026 121.522 120.570 -0.123 0.000 2.483 172 I HA 0.302 4.469 4.170 -0.006 0.000 0.291 172 I C 1.509 177.650 176.117 0.040 0.000 1.112 172 I CA 0.896 62.171 61.300 -0.042 0.000 1.350 172 I CB 0.022 38.002 38.000 -0.032 0.000 1.419 172 I HN 0.434 nan 8.210 nan 0.000 0.523 173 G N 4.280 113.109 108.800 0.048 0.000 2.184 173 G HA2 -0.365 3.592 3.960 -0.006 0.000 0.264 173 G HA3 -0.365 3.592 3.960 -0.006 0.000 0.264 173 G C 0.931 175.871 174.900 0.066 0.000 0.975 173 G CA 0.849 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 -2.856 111.743 114.554 0.074 0.000 3.051 174 T HA 0.429 4.775 4.350 -0.006 0.000 0.255 174 T C 2.479 177.232 174.700 0.088 0.000 1.085 174 T CA 1.744 63.896 62.100 0.087 0.000 1.109 174 T CB 0.299 69.239 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 -0.006 0.000 0.244 175 G HA3 -0.263 3.694 3.960 -0.006 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 0.832 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 4.895 4.320 -0.006 0.000 0.257 176 K C 0.580 177.364 176.600 0.306 0.000 1.088 176 K CA -0.573 55.862 56.287 0.247 0.000 0.980 176 K CB 0.617 33.310 32.500 0.321 0.000 1.430 176 K HN 0.103 nan 8.250 nan 0.000 0.441 177 V N 2.775 122.832 119.914 0.238 0.000 3.003 177 V HA 0.339 4.455 4.120 -0.006 0.000 0.305 177 V C 0.830 177.105 176.094 0.302 0.000 1.078 177 V CA -0.694 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 0.879 nan 8.190 nan 0.000 0.481 178 A N 2.362 125.323 122.820 0.235 0.000 2.296 178 A HA 0.611 4.928 4.320 -0.006 0.000 0.264 178 A C 0.589 178.214 177.584 0.070 0.000 1.097 178 A CA 0.155 52.344 52.037 0.254 0.000 0.811 178 A CB 0.173 19.255 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 0.477 4.824 4.350 -0.006 0.000 0.283 179 T C -2.170 172.498 174.700 -0.054 0.000 1.001 179 T CA -1.596 60.514 62.100 0.016 0.000 1.041 179 T CB 1.083 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 -0.133 nan 4.420 nan 0.000 0.218 180 P C 1.329 178.584 177.300 -0.074 0.000 1.146 180 P CA 1.141 64.189 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 -1.006 118.773 119.800 -0.034 0.000 2.096 181 Q HA -0.092 4.244 4.340 -0.006 0.000 0.197 181 Q C 2.286 178.287 176.000 0.002 0.000 0.964 181 Q CA 1.309 57.102 55.803 -0.016 0.000 0.838 181 Q CB -0.793 27.945 28.738 0.000 0.000 0.906 181 Q HN 0.376 nan 8.270 nan 0.000 0.444 182 Q N 0.143 119.965 119.800 0.037 0.000 2.050 182 Q HA -0.123 4.213 4.340 -0.006 0.000 0.202 182 Q C 2.150 178.206 176.000 0.094 0.000 0.980 182 Q CA 1.401 57.267 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 1.026 123.855 122.820 0.015 0.000 1.858 183 A HA -0.291 4.026 4.320 -0.006 0.000 0.216 183 A C 2.086 179.594 177.584 -0.128 0.000 1.190 183 A CA 1.856 53.874 52.037 -0.031 0.000 0.617 183 A CB -0.719 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 0.063 119.770 119.800 -0.155 0.000 2.135 184 Q HA -0.209 4.127 4.340 -0.006 0.000 0.204 184 Q C 1.873 177.853 176.000 -0.033 0.000 0.981 184 Q CA 2.419 58.149 55.803 -0.121 0.000 0.856 184 Q CB -0.396 28.285 28.738 -0.096 0.000 0.902 184 Q HN 0.769 nan 8.270 nan 0.000 0.425 185 E N -1.111 119.078 120.200 -0.018 0.000 2.047 185 E HA -0.148 4.199 4.350 -0.006 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 0.734 123.513 122.820 -0.068 0.000 1.877 186 A HA -0.209 4.107 4.320 -0.006 0.000 0.216 186 A C 1.919 179.421 177.584 -0.135 0.000 1.186 186 A CA 1.601 53.494 52.037 -0.241 0.000 0.620 186 A CB -0.937 17.610 19.000 -0.755 0.000 0.822 186 A HN 0.407 nan 8.150 nan 0.000 0.443 187 H N -0.814 118.148 119.070 -0.179 0.000 2.353 187 H HA -0.078 4.474 4.556 -0.006 0.000 0.300 187 H C 2.573 177.879 175.328 -0.038 0.000 1.090 187 H CA 1.006 57.014 56.048 -0.066 0.000 1.327 187 H CB -0.036 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 4.165 4.320 -0.006 0.000 0.218 188 A C 2.406 180.012 177.584 0.036 0.000 1.175 188 A CA 1.215 53.280 52.037 0.046 0.000 0.628 188 A CB -0.651 18.362 19.000 0.022 0.000 0.814 188 A HN 0.292 nan 8.150 nan 0.000 0.444 189 L N -0.062 121.176 121.223 0.024 0.000 2.017 189 L HA -0.107 4.229 4.340 -0.006 0.000 0.208 189 L C 2.246 179.159 176.870 0.071 0.000 1.073 189 L CA 1.840 56.701 54.840 0.035 0.000 0.745 189 L CB -0.429 41.633 42.059 0.004 0.000 0.894 189 L HN 0.426 nan 8.230 nan 0.000 0.432 190 I N -0.686 119.904 120.570 0.033 0.000 2.163 190 I HA -0.320 3.847 4.170 -0.006 0.000 0.243 190 I C 2.761 178.947 176.117 0.114 0.000 1.085 190 I CA 1.572 62.912 61.300 0.066 0.000 1.347 190 I CB -0.403 37.592 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 4.178 4.340 -0.006 0.000 0.235 191 R C 2.479 178.792 176.300 0.021 0.000 1.131 191 R CA 1.806 57.927 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 -0.141 115.584 115.700 0.042 0.000 2.359 192 S HA -0.199 4.267 4.470 -0.006 0.000 0.224 192 S C 1.215 175.821 174.600 0.009 0.000 1.035 192 S CA 1.411 59.621 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 2.184 123.452 121.300 -0.054 0.000 2.335 193 W HA -0.188 4.471 4.660 -0.002 0.000 0.311 193 W C 2.080 178.544 176.519 -0.092 0.000 1.213 193 W CA 1.313 58.627 57.345 -0.053 0.000 1.274 193 W CB -0.628 28.815 29.460 -0.029 0.000 1.148 193 W HN 0.008 nan 8.180 nan 0.000 0.498 194 V N -0.259 119.689 119.914 0.057 0.000 2.295 194 V HA -0.327 3.790 4.120 -0.006 0.000 0.246 194 V C 2.455 178.351 176.094 -0.330 0.000 1.049 194 V CA 2.162 64.345 62.300 -0.194 0.000 1.024 194 V CB -1.390 30.303 31.823 -0.216 0.000 0.648 194 V HN 0.309 nan 8.190 nan 0.000 0.447 195 S N 0.615 116.183 115.700 -0.221 0.000 2.359 195 S HA -0.208 4.258 4.470 -0.006 0.000 0.224 195 S C 2.244 176.703 174.600 -0.236 0.000 1.035 195 S CA 2.255 60.334 58.200 -0.201 0.000 1.018 195 S CB -0.347 62.776 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 4.638 4.470 -0.006 0.000 0.228 196 S C 1.868 176.239 174.600 -0.383 0.000 1.014 196 S CA 0.338 58.368 58.200 -0.283 0.000 0.950 196 S CB -0.217 62.835 63.200 -0.246 0.000 0.784 196 S HN 0.298 nan 8.310 nan 0.000 0.504 197 K N 0.380 120.424 120.400 -0.593 0.000 2.242 197 K HA 0.272 4.589 4.320 -0.006 0.000 0.200 197 K C 1.518 177.867 176.600 -0.418 0.000 1.050 197 K CA 0.550 56.448 56.287 -0.648 0.000 0.981 197 K CB 0.042 31.757 32.500 -1.308 0.000 0.795 197 K HN 0.390 nan 8.250 nan 0.000 0.477 198 I N -1.337 118.988 120.570 -0.407 0.000 3.443 198 I HA 0.206 4.372 4.170 -0.006 0.000 0.277 198 I C 0.970 176.937 176.117 -0.249 0.000 1.169 198 I CA 0.478 61.587 61.300 -0.318 0.000 1.419 198 I CB -0.069 37.625 38.000 -0.510 0.000 1.331 198 I HN 0.037 nan 8.210 nan 0.000 0.458 199 G N 0.091 108.734 108.800 -0.260 0.000 2.368 199 G HA2 0.356 4.313 3.960 -0.006 0.000 0.303 199 G HA3 0.356 4.313 3.960 -0.006 0.000 0.303 199 G C 0.108 174.905 174.900 -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 0.311 123.056 122.820 -0.124 0.000 2.014 200 A HA 0.137 4.453 4.320 -0.006 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 18.576 19.000 -0.076 0.000 0.808 200 A HN 0.911 nan 8.150 nan 0.000 0.449 201 D N 0.427 120.781 120.400 -0.077 0.000 2.097 201 D HA -0.138 4.499 4.640 -0.006 0.000 0.195 201 D C 1.842 178.107 176.300 -0.059 0.000 0.989 201 D CA 1.679 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 1.814 121.669 119.914 -0.098 0.000 2.261 202 V HA -0.210 3.906 4.120 -0.006 0.000 0.246 202 V C 2.954 178.973 176.094 -0.126 0.000 1.047 202 V CA 2.071 64.299 62.300 -0.121 0.000 1.015 202 V CB -1.112 30.555 31.823 -0.259 0.000 0.642 202 V HN 0.386 nan 8.190 nan 0.000 0.446 203 A N 0.413 123.133 122.820 -0.165 0.000 1.986 203 A HA -0.176 4.141 4.320 -0.006 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 -1.271 107.502 108.800 -0.044 0.000 2.430 204 G HA2 -0.053 3.904 3.960 -0.006 0.000 0.216 204 G HA3 -0.053 3.904 3.960 -0.006 0.000 0.216 204 G C 1.372 176.275 174.900 0.004 0.000 1.146 204 G CA 0.694 45.783 45.100 -0.018 0.000 0.793 204 G HN 0.453 nan 8.290 nan 0.000 0.537 205 E N -0.254 119.951 120.200 0.009 0.000 2.216 205 E HA 0.041 4.387 4.350 -0.006 0.000 0.192 205 E C 0.799 177.435 176.600 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 0.038 0.000 0.772 205 E HN 0.301 nan 8.360 nan 0.000 0.479 206 L N 2.273 123.532 121.223 0.059 0.000 2.584 206 L HA -0.036 4.301 4.340 -0.006 0.000 0.272 206 L C -0.013 176.914 176.870 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 5.298 125.868 120.500 0.117 0.000 2.254 207 R HA 0.573 4.910 4.340 -0.006 0.000 0.318 207 R C -0.888 175.477 176.300 0.109 0.000 1.031 207 R CA 0.025 56.192 56.100 0.112 0.000 0.905 207 R CB 0.632 31.007 30.300 0.125 0.000 1.050 207 R HN 0.606 nan 8.270 nan 0.000 0.456 208 I N 5.624 126.250 120.570 0.093 0.000 2.411 208 I HA 0.286 4.453 4.170 -0.006 0.000 0.284 208 I C -0.530 175.655 176.117 0.113 0.000 1.012 208 I CA -0.552 60.762 61.300 0.024 0.000 1.119 208 I CB 1.068 39.005 38.000 -0.106 0.000 1.261 208 I HN 0.293 nan 8.210 nan 0.000 0.448 209 L N 5.292 126.591 121.223 0.127 0.000 2.375 209 L HA 0.485 4.821 4.340 -0.006 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 43.185 42.059 0.136 0.000 1.212 209 L HN 0.434 nan 8.230 nan 0.000 0.451 210 Y N 0.105 120.636 120.300 0.386 0.000 2.377 210 Y HA 0.713 5.259 4.550 -0.006 0.000 0.339 210 Y C -0.091 176.005 175.900 0.326 0.000 1.011 210 Y CA -0.706 57.658 58.100 0.440 0.000 1.093 210 Y CB 1.909 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 1.845 110.044 108.800 -1.001 0.000 2.662 211 G HA2 0.549 4.505 3.960 -0.006 0.000 0.302 211 G HA3 0.549 4.505 3.960 -0.006 0.000 0.302 211 G C -0.745 173.574 174.900 -0.968 0.000 1.389 211 G CA -0.663 44.013 45.100 -0.707 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 0.425 4.382 3.960 -0.006 0.000 0.196 212 G HA3 0.425 4.382 3.960 -0.006 0.000 0.196 212 G C 0.301 175.188 174.900 -0.021 0.000 2.264 212 G CA 0.272 45.193 45.100 -0.298 0.000 1.089 212 G HN 1.741 nan 8.290 nan 0.000 0.599 213 S N -1.837 113.866 115.700 0.005 0.000 3.635 213 S HA -0.210 4.256 4.470 -0.006 0.000 0.328 213 S C 0.969 175.618 174.600 0.082 0.000 1.135 213 S CA 0.745 58.983 58.200 0.062 0.000 0.942 213 S CB -1.349 61.901 63.200 0.084 0.000 0.930 213 S HN 1.644 nan 8.310 nan 0.000 0.512 214 V N 2.440 122.393 119.914 0.066 0.000 2.715 214 V HA 0.484 4.601 4.120 -0.006 0.000 0.299 214 V C 0.493 176.573 176.094 -0.022 0.000 1.054 214 V CA 0.267 62.569 62.300 0.003 0.000 1.077 214 V CB 1.206 32.974 31.823 -0.093 0.000 0.972 214 V HN 0.800 nan 8.190 nan 0.000 0.484 215 N N 2.227 120.889 118.700 -0.064 0.000 2.853 215 N HA 0.422 5.159 4.740 -0.006 0.000 0.258 215 N C 0.734 176.207 175.510 -0.061 0.000 1.444 215 N CA -0.169 52.866 53.050 -0.024 0.000 0.837 215 N CB 1.053 39.547 38.487 0.012 0.000 1.489 215 N HN 0.438 nan 8.380 nan 0.000 0.529 216 G N -0.215 108.575 108.800 -0.017 0.000 2.450 216 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.220 216 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.220 216 G C 0.804 175.688 174.900 -0.026 0.000 1.130 216 G CA 1.086 46.173 45.100 -0.022 0.000 0.760 216 G HN 0.612 nan 8.290 nan 0.000 0.557 217 K N 1.025 121.417 120.400 -0.014 0.000 2.167 217 K HA 0.009 4.326 4.320 -0.006 0.000 0.203 217 K C 2.022 178.614 176.600 -0.014 0.000 1.052 217 K CA 1.256 57.539 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 -0.031 0.000 2.356 218 N HA 0.117 4.854 4.740 -0.006 0.000 0.178 218 N C 1.470 176.942 175.510 -0.063 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 1.679 124.409 122.820 -0.150 0.000 1.869 219 A HA -0.199 4.118 4.320 -0.006 0.000 0.218 219 A C 2.293 179.946 177.584 0.115 0.000 1.203 219 A CA 1.486 53.366 52.037 -0.262 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 -0.513 120.053 120.500 0.110 0.000 2.096 220 R HA -0.121 4.215 4.340 -0.006 0.000 0.240 220 R C 2.302 178.706 176.300 0.174 0.000 1.139 220 R CA 2.169 58.375 56.100 0.176 0.000 0.952 220 R CB -1.520 28.836 30.300 0.092 0.000 0.854 220 R HN 0.663 nan 8.270 nan 0.000 0.436 221 T N 1.619 116.232 114.554 0.099 0.000 2.746 221 T HA -0.109 4.238 4.350 -0.006 0.000 0.267 221 T C 2.075 176.818 174.700 0.072 0.000 1.039 221 T CA 1.144 63.282 62.100 0.062 0.000 1.142 221 T CB -0.221 68.664 68.868 0.027 0.000 0.866 221 T HN 0.158 nan 8.240 nan 0.000 0.444 222 L N -0.591 120.702 121.223 0.118 0.000 2.046 222 L HA -0.084 4.252 4.340 -0.006 0.000 0.208 222 L C 2.447 179.442 176.870 0.209 0.000 1.077 222 L CA 1.448 56.372 54.840 0.140 0.000 0.747 222 L CB -0.473 41.723 42.059 0.228 0.000 0.896 222 L HN 0.227 nan 8.230 nan 0.000 0.432 223 Y N 0.716 121.185 120.300 0.281 0.000 2.293 223 Y HA -0.247 4.300 4.550 -0.006 0.000 0.291 223 Y C 2.593 178.514 175.900 0.036 0.000 1.137 223 Y CA 1.366 59.551 58.100 0.142 0.000 1.202 223 Y CB -0.184 38.397 38.460 0.201 0.000 0.990 223 Y HN 0.222 nan 8.280 nan 0.000 0.537 224 Q N -0.047 119.753 119.800 -0.000 0.000 2.364 224 Q HA -0.160 4.177 4.340 -0.006 0.000 0.209 224 Q C 0.373 176.284 176.000 -0.149 0.000 0.977 224 Q CA 0.463 56.220 55.803 -0.075 0.000 0.885 224 Q CB -0.108 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 0.475 120.179 119.800 -0.160 0.000 2.395 225 Q HA -0.057 4.280 4.340 -0.006 0.000 0.271 225 Q C 0.787 176.672 176.000 -0.191 0.000 1.026 225 Q CA 0.449 56.158 55.803 -0.156 0.000 0.900 225 Q CB 0.401 29.040 28.738 -0.164 0.000 1.266 225 Q HN 0.256 nan 8.270 nan 0.000 0.430 226 R N 1.895 122.318 120.500 -0.129 0.000 2.117 226 R HA -0.192 4.144 4.340 -0.006 0.000 0.243 226 R C -0.175 176.065 176.300 -0.101 0.000 1.143 226 R CA 2.124 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 -0.746 119.606 120.400 -0.081 0.000 2.402 227 D HA 0.119 4.756 4.640 -0.006 0.000 0.216 227 D C -0.925 175.421 176.300 0.076 0.000 1.128 227 D CA -0.105 53.896 54.000 0.002 0.000 0.833 227 D CB 1.160 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 1.522 121.374 119.914 -0.102 0.000 2.406 228 V HA 0.194 4.311 4.120 -0.006 0.000 0.272 228 V C 0.367 176.379 176.094 -0.136 0.000 1.043 228 V CA -0.362 61.889 62.300 -0.082 0.000 0.915 228 V CB 1.188 32.872 31.823 -0.232 0.000 0.988 228 V HN 0.148 nan 8.190 nan 0.000 0.466 229 N N 3.727 122.461 118.700 0.056 0.000 2.328 229 N HA 0.534 5.270 4.740 -0.006 0.000 0.247 229 N C 0.390 175.968 175.510 0.113 0.000 1.165 229 N CA 0.214 53.324 53.050 0.100 0.000 0.873 229 N CB 0.968 39.517 38.487 0.103 0.000 1.125 229 N HN 0.930 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 0.083 4.039 3.960 -0.006 0.000 0.315 230 G HA3 0.083 4.039 3.960 -0.006 0.000 0.315 230 G C -1.896 172.620 174.900 -0.640 0.000 1.284 230 G CA -1.073 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 -1.041 119.008 119.950 0.166 0.000 2.599 231 F HA 0.760 5.284 4.527 -0.005 0.000 0.311 231 F C -0.252 175.607 175.800 0.098 0.000 1.076 231 F CA -1.048 57.044 58.000 0.153 0.000 0.937 231 F CB 2.149 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 3.193 124.563 121.223 0.244 0.000 2.280 232 L HA 0.782 5.118 4.340 -0.006 0.000 0.287 232 L C -1.209 175.744 176.870 0.138 0.000 1.023 232 L CA -0.639 54.286 54.840 0.143 0.000 0.819 232 L CB 1.053 43.163 42.059 0.084 0.000 1.212 232 L HN 0.406 nan 8.230 nan 0.000 0.420 233 V N 5.637 125.647 119.914 0.160 0.000 2.459 233 V HA 0.707 4.824 4.120 -0.006 0.000 0.295 233 V C 0.666 176.811 176.094 0.085 0.000 1.029 233 V CA 0.101 62.489 62.300 0.147 0.000 0.874 233 V CB 0.946 32.938 31.823 0.281 0.000 0.985 233 V HN 0.862 nan 8.190 nan 0.000 0.438 234 G N 2.826 111.676 108.800 0.083 0.000 2.651 234 G HA2 0.253 4.210 3.960 -0.006 0.000 0.226 234 G HA3 0.253 4.210 3.960 -0.006 0.000 0.226 234 G C 1.386 176.340 174.900 0.090 0.000 1.542 234 G CA 0.729 45.878 45.100 0.082 0.000 0.868 234 G HN 0.890 nan 8.290 nan 0.000 0.588 235 G N 1.198 110.042 108.800 0.073 0.000 2.491 235 G HA2 0.012 3.969 3.960 -0.006 0.000 0.218 235 G HA3 0.012 3.969 3.960 -0.006 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 0.792 123.672 122.820 0.101 0.000 2.172 236 A HA 0.126 4.443 4.320 -0.006 0.000 0.216 236 A C 2.539 180.248 177.584 0.209 0.000 1.154 236 A CA 2.024 54.145 52.037 0.139 0.000 0.701 236 A CB -0.440 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 -1.206 114.591 115.700 0.162 0.000 2.562 237 S HA 0.095 4.561 4.470 -0.006 0.000 0.221 237 S C 1.241 175.985 174.600 0.240 0.000 0.975 237 S CA 0.393 58.632 58.200 0.065 0.000 0.918 237 S CB -0.133 62.959 63.200 -0.180 0.000 0.772 237 S HN 0.211 nan 8.310 nan 0.000 0.531 238 L N 0.695 121.983 121.223 0.107 0.000 2.592 238 L HA 0.478 4.815 4.340 -0.006 0.000 0.227 238 L C 0.404 177.247 176.870 -0.045 0.000 1.127 238 L CA 0.805 55.591 54.840 -0.090 0.000 0.884 238 L CB -0.865 41.093 42.059 -0.169 0.000 1.065 238 L HN 0.321 nan 8.230 nan 0.000 0.457 239 K N -0.029 120.419 120.400 0.080 0.000 2.295 239 K HA 0.365 4.681 4.320 -0.006 0.000 0.239 239 K C -1.617 175.097 176.600 0.190 0.000 0.991 239 K CA -1.668 54.668 56.287 0.083 0.000 0.845 239 K CB 1.335 33.882 32.500 0.078 0.000 1.197 239 K HN -0.340 nan 8.250 nan 0.000 0.441 240 P HA -0.183 nan 4.420 nan 0.000 0.230 240 P C 0.323 177.764 177.300 0.235 0.000 1.158 240 P CA 1.086 64.309 63.100 0.204 0.000 0.769 240 P CB 0.121 31.883 31.700 0.104 0.000 0.807 241 E N -1.127 119.188 120.200 0.193 0.000 2.472 241 E HA -0.159 4.188 4.350 -0.006 0.000 0.200 241 E C 1.562 178.279 176.600 0.195 0.000 1.046 241 E CA 0.028 56.520 56.400 0.153 0.000 0.871 241 E CB -0.960 28.803 29.700 0.105 0.000 0.806 241 E HN 0.092 nan 8.360 nan 0.000 0.533 242 F N 1.582 121.624 119.950 0.153 0.000 2.269 242 F HA -0.130 4.393 4.527 -0.006 0.000 0.301 242 F C 1.834 177.687 175.800 0.088 0.000 1.082 242 F CA 0.853 58.936 58.000 0.139 0.000 1.360 242 F CB -0.073 39.079 39.000 0.253 0.000 1.041 242 F HN -0.099 nan 8.300 nan 0.000 0.512 243 V N 0.408 120.385 119.914 0.106 0.000 2.343 243 V HA -0.289 3.828 4.120 -0.006 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 -0.025 120.358 120.400 -0.029 0.000 2.178 244 D HA -0.102 4.535 4.640 -0.006 0.000 0.202 244 D C 2.062 178.311 176.300 -0.086 0.000 0.974 244 D CA 1.231 55.210 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 -0.148 0.000 2.315 245 I HA -0.196 3.971 4.170 -0.006 0.000 0.248 245 I C 2.373 178.369 176.117 -0.202 0.000 1.117 245 I CA 0.681 61.871 61.300 -0.185 0.000 1.404 245 I CB -0.108 37.766 38.000 -0.210 0.000 1.071 245 I HN -0.069 nan 8.210 nan 0.000 0.419 246 I N 0.474 120.816 120.570 -0.381 0.000 2.252 246 I HA -0.231 3.936 4.170 -0.006 0.000 0.245 246 I C 2.349 178.408 176.117 -0.097 0.000 1.102 246 I CA 1.016 62.114 61.300 -0.336 0.000 1.385 246 I CB -0.344 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 1.099 121.464 120.400 -0.058 0.000 2.280 247 K HA -0.030 4.287 4.320 -0.006 0.000 0.202 247 K C 1.984 178.547 176.600 -0.063 0.000 1.047 247 K CA 1.218 57.518 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 1.108 123.888 122.820 -0.066 0.000 2.209 248 A HA -0.071 4.246 4.320 -0.006 0.000 0.212 248 A C 1.672 179.112 177.584 -0.239 0.000 1.158 248 A CA 1.552 53.558 52.037 -0.052 0.000 0.742 248 A CB -0.657 18.376 19.000 0.056 0.000 0.790 248 A HN 0.394 nan 8.150 nan 0.000 0.472 249 T N -2.428 111.863 114.554 -0.440 0.000 3.206 249 T HA 0.255 4.601 4.350 -0.006 0.000 0.253 249 T C 0.583 174.847 174.700 -0.728 0.000 1.042 249 T CA -0.291 61.179 62.100 -1.051 0.000 0.931 249 T CB -0.213 68.250 68.868 -0.675 0.000 1.029 249 T HN 0.543 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 -0.006 0.000 0.214 250 Q CA 0.000 55.401 55.803 -0.670 0.000 1.022 250 Q CB 0.000 28.440 28.738 -0.497 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481