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_C 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 0.669 4.989 4.320 -0.000 0.000 0.270 3 K C -2.674 173.954 176.600 0.047 0.000 1.005 3 K CA -1.858 54.441 56.287 0.020 0.000 0.932 3 K CB 0.567 33.074 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 -0.558 62.580 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 0.046 4.386 4.340 -0.000 0.000 0.289 5 Q C -2.014 174.036 176.000 0.084 0.000 1.061 5 Q CA -1.225 54.626 55.803 0.079 0.000 0.927 5 Q CB -0.036 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 -0.022 63.112 63.100 0.056 0.000 0.801 6 P CB 0.939 32.651 31.700 0.019 0.000 1.006 7 I N 0.521 121.067 120.570 -0.040 0.000 2.498 7 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 7 I C -0.260 175.796 176.117 -0.102 0.000 1.032 7 I CA -1.034 60.218 61.300 -0.081 0.000 1.073 7 I CB 2.215 40.215 38.000 0.000 0.000 1.251 7 I HN 0.307 nan 8.210 nan 0.000 0.426 8 A N 5.192 127.919 122.820 -0.155 0.000 2.431 8 A HA 0.826 5.146 4.320 -0.000 0.000 0.318 8 A C -0.361 177.236 177.584 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 1.861 124.736 122.820 0.092 0.000 2.305 9 A HA 0.805 5.125 4.320 -0.000 0.000 0.322 9 A C 0.358 177.954 177.584 0.020 0.000 1.187 9 A CA 0.103 52.141 52.037 0.002 0.000 0.825 9 A CB 0.789 19.770 19.000 -0.032 0.000 1.164 9 A HN 1.926 nan 8.150 nan 0.000 0.498 10 A N 2.197 124.872 122.820 -0.241 0.000 2.305 10 A HA 0.633 4.953 4.320 -0.000 0.000 0.322 10 A C -0.201 177.189 177.584 -0.323 0.000 1.187 10 A CA -0.622 51.141 52.037 -0.456 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 2.132 120.747 118.700 -0.140 0.000 2.800 11 N HA 0.228 4.968 4.740 -0.000 0.000 0.240 11 N C -1.527 174.049 175.510 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 38.620 38.487 -0.055 0.000 1.138 11 N HN 0.584 nan 8.380 nan 0.000 0.509 12 W N 4.657 125.905 121.300 -0.087 0.000 2.598 12 W HA 0.215 4.875 4.660 -0.000 0.000 0.396 12 W C 0.684 177.178 176.519 -0.041 0.000 1.142 12 W CA -0.769 56.540 57.345 -0.060 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 0.156 108.908 108.800 -0.079 0.000 2.406 16 G HA2 0.455 4.415 3.960 -0.000 0.000 0.680 16 G HA3 0.455 4.415 3.960 -0.000 0.000 0.680 16 G C -0.557 174.256 174.900 -0.146 0.000 1.338 16 G CA -0.095 44.877 45.100 -0.212 0.000 0.941 16 G HN 2.102 nan 8.290 nan 0.000 0.633 17 S N 0.888 116.466 115.700 -0.203 0.000 2.565 17 S HA 0.815 5.285 4.470 -0.000 0.000 0.290 17 S C -0.716 173.772 174.600 -0.188 0.000 1.150 17 S CA -0.581 57.548 58.200 -0.117 0.000 1.058 17 S CB 2.765 65.907 63.200 -0.098 0.000 1.032 17 S HN 0.642 nan 8.310 nan 0.000 0.510 18 P HA -0.198 nan 4.420 nan 0.000 0.216 18 P C 0.632 177.859 177.300 -0.120 0.000 1.154 18 P CA 1.480 64.539 63.100 -0.068 0.000 0.865 18 P CB -0.005 31.707 31.700 0.021 0.000 0.789 19 D N -0.439 119.897 120.400 -0.106 0.000 2.103 19 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 19 D C 2.238 178.447 176.300 -0.151 0.000 0.978 19 D CA 1.232 55.169 54.000 -0.105 0.000 0.829 19 D CB -0.516 40.237 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 4.365 4.470 -0.000 0.000 0.226 20 S C 2.257 176.672 174.600 -0.307 0.000 1.033 20 S CA 0.660 58.729 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 1.563 122.542 121.223 -0.406 0.000 2.083 21 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 21 L C 2.835 179.505 176.870 -0.334 0.000 1.083 21 L CA 1.533 56.038 54.840 -0.559 0.000 0.752 21 L CB -0.804 40.777 42.059 -0.798 0.000 0.899 21 L HN 0.507 nan 8.230 nan 0.000 0.433 22 S N -1.161 114.411 115.700 -0.213 0.000 2.447 22 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 22 S C 1.714 176.224 174.600 -0.150 0.000 1.006 22 S CA 0.780 58.902 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 0.956 121.049 120.200 -0.177 0.000 2.072 23 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 23 E C 2.005 178.467 176.600 -0.229 0.000 0.985 23 E CA 0.940 57.241 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 0.511 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 4.127 4.340 -0.000 0.000 0.208 24 L C 2.455 178.875 176.870 -0.749 0.000 1.073 24 L CA 1.051 55.566 54.840 -0.541 0.000 0.745 24 L CB -0.323 41.407 42.059 -0.548 0.000 0.894 24 L HN 0.219 nan 8.230 nan 0.000 0.432 25 I N -0.236 120.084 120.570 -0.417 0.000 2.335 25 I HA -0.333 3.837 4.170 -0.000 0.000 0.251 25 I C 2.028 178.041 176.117 -0.172 0.000 1.129 25 I CA 1.167 62.325 61.300 -0.237 0.000 1.402 25 I CB -0.400 37.575 38.000 -0.043 0.000 1.069 25 I HN 0.320 nan 8.210 nan 0.000 0.424 26 D N 0.703 121.009 120.400 -0.156 0.000 2.097 26 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 26 D C 2.224 178.488 176.300 -0.059 0.000 0.984 26 D CA 0.958 54.907 54.000 -0.084 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 -0.111 0.000 2.012 27 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 27 L C 2.280 179.230 176.870 0.134 0.000 1.073 27 L CA 1.360 56.188 54.840 -0.021 0.000 0.748 27 L CB -0.225 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 0.616 120.556 119.950 -0.018 0.000 2.102 28 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 28 F C 2.541 178.302 175.800 -0.064 0.000 1.105 28 F CA 1.068 59.004 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 4.595 4.740 -0.000 0.000 0.185 29 N C 1.679 177.265 175.510 0.127 0.000 1.014 29 N CA 1.484 54.598 53.050 0.106 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 4.653 4.470 -0.000 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 3.352 118.042 114.554 0.228 0.000 2.758 31 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 31 T C -0.284 174.588 174.700 0.285 0.000 0.981 31 T CA -0.484 61.752 62.100 0.225 0.000 0.965 31 T CB 1.302 70.309 68.868 0.230 0.000 0.927 31 T HN 0.454 nan 8.240 nan 0.000 0.448 32 S N 4.053 119.861 115.700 0.180 0.000 2.475 32 S HA 0.570 5.040 4.470 -0.000 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 0.361 63.612 63.200 0.085 0.000 0.972 32 S HN 0.582 nan 8.310 nan 0.000 0.486 33 I N 3.087 123.739 120.570 0.137 0.000 2.355 33 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 33 I C 0.145 176.271 176.117 0.016 0.000 0.999 33 I CA -0.592 60.721 61.300 0.021 0.000 1.163 33 I CB 1.095 39.027 38.000 -0.113 0.000 1.316 33 I HN 0.586 nan 8.210 nan 0.000 0.454 34 N N 6.304 125.047 118.700 0.071 0.000 2.346 34 N HA 0.055 4.795 4.740 -0.000 0.000 0.225 34 N C -0.300 175.294 175.510 0.141 0.000 1.144 34 N CA 0.121 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 -2.488 116.579 119.070 -0.006 0.000 3.017 35 H HA 0.278 4.834 4.556 0.000 0.000 0.346 35 H C -1.591 173.723 175.328 -0.023 0.000 1.286 35 H CA -0.708 55.331 56.048 -0.016 0.000 1.120 35 H CB 0.978 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 1.325 121.753 120.400 0.047 0.000 2.338 36 D HA 0.354 4.994 4.640 -0.000 0.000 0.255 36 D C -0.809 175.454 176.300 -0.061 0.000 1.237 36 D CA 0.066 54.048 54.000 -0.029 0.000 0.883 36 D CB 0.373 41.191 40.800 0.031 0.000 1.087 36 D HN 0.478 nan 8.370 nan 0.000 0.485 37 V N 3.666 123.460 119.914 -0.198 0.000 2.969 37 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 37 V C -1.660 174.295 176.094 -0.232 0.000 1.192 37 V CA -0.793 61.382 62.300 -0.209 0.000 0.962 37 V CB 2.205 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 4.649 124.332 119.800 -0.195 0.000 2.303 38 Q HA 0.551 4.891 4.340 -0.000 0.000 0.257 38 Q C -0.976 174.779 176.000 -0.410 0.000 0.941 38 Q CA 0.002 55.657 55.803 -0.246 0.000 0.931 38 Q CB 1.025 29.684 28.738 -0.132 0.000 1.215 38 Q HN 0.905 nan 8.270 nan 0.000 0.437 39 C N 3.652 122.587 119.300 -0.609 0.000 2.341 39 C HA 0.804 5.264 4.460 -0.000 0.000 0.338 39 C C -0.495 174.060 174.990 -0.726 0.000 1.257 39 C CA -0.780 57.731 59.018 -0.846 0.000 1.883 39 C CB 0.690 27.378 27.740 -1.754 0.000 2.334 39 C HN 0.663 nan 8.230 nan 0.000 0.524 40 V N 3.698 123.284 119.914 -0.547 0.000 2.588 40 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 40 V C -0.526 175.360 176.094 -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 33.341 31.823 -0.572 0.000 0.996 40 V HN 0.652 nan 8.190 nan 0.000 0.425 41 V N 3.953 123.680 119.914 -0.310 0.000 2.326 41 V HA 0.743 4.863 4.120 -0.000 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 1.454 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 4.549 127.162 122.820 -0.345 0.000 2.305 42 A HA 0.964 5.284 4.320 -0.000 0.000 0.322 42 A C 0.209 177.726 177.584 -0.111 0.000 1.187 42 A CA 0.028 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 0.468 116.163 115.700 -0.009 0.000 2.703 43 S HA 0.786 5.256 4.470 -0.000 0.000 0.273 43 S C -0.123 174.494 174.600 0.027 0.000 1.178 43 S CA -0.033 58.216 58.200 0.080 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 -0.220 114.316 114.554 -0.030 0.000 2.884 44 T HA 0.508 4.858 4.350 -0.000 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 -0.320 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 4.426 4.527 0.000 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 -0.800 0.000 2.252 46 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 46 V C 2.186 178.094 176.094 -0.310 0.000 1.056 46 V CA 2.497 64.439 62.300 -0.598 0.000 1.022 46 V CB -1.223 30.062 31.823 -0.897 0.000 0.641 46 V HN 0.514 nan 8.190 nan 0.000 0.445 47 H N -0.923 118.119 119.070 -0.046 0.000 2.592 47 H HA 0.301 4.857 4.556 -0.000 0.000 0.265 47 H C 2.003 177.410 175.328 0.132 0.000 0.955 47 H CA 0.704 56.795 56.048 0.071 0.000 1.175 47 H CB 0.372 30.227 29.762 0.153 0.000 1.433 47 H HN 0.373 nan 8.280 nan 0.000 0.537 48 L N 1.397 122.736 121.223 0.194 0.000 2.079 48 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 48 L C 2.364 179.396 176.870 0.271 0.000 1.081 48 L CA 1.605 56.572 54.840 0.211 0.000 0.752 48 L CB -0.840 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 -1.217 121.759 122.820 0.260 0.000 1.929 49 A HA -0.203 4.117 4.320 -0.000 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 4.320 4.480 -0.000 0.000 0.259 50 M C 2.396 178.776 176.300 0.135 0.000 1.072 50 M CA 2.636 58.022 55.300 0.142 0.000 1.117 50 M CB -0.685 32.000 32.600 0.140 0.000 1.320 50 M HN 0.586 nan 8.290 nan 0.000 0.408 51 T N -1.185 113.474 114.554 0.174 0.000 2.746 51 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 51 T C 1.950 176.712 174.700 0.103 0.000 1.039 51 T CA 1.430 63.619 62.100 0.148 0.000 1.142 51 T CB -0.604 68.364 68.868 0.166 0.000 0.866 51 T HN 0.314 nan 8.240 nan 0.000 0.444 52 K N 1.142 121.616 120.400 0.123 0.000 2.281 52 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 52 K C 2.147 178.772 176.600 0.042 0.000 1.046 52 K CA 1.444 57.782 56.287 0.085 0.000 0.938 52 K CB -0.213 32.354 32.500 0.112 0.000 0.737 52 K HN 0.624 nan 8.250 nan 0.000 0.458 53 E N -0.399 119.833 120.200 0.054 0.000 2.372 53 E HA -0.011 4.339 4.350 -0.000 0.000 0.201 53 E C 1.752 178.369 176.600 0.028 0.000 0.938 53 E CA 0.114 56.532 56.400 0.030 0.000 0.944 53 E CB 0.339 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 -0.065 120.459 120.500 0.040 0.000 2.189 54 R HA 0.128 4.468 4.340 -0.000 0.000 0.203 54 R C 0.493 176.804 176.300 0.018 0.000 1.012 54 R CA -0.115 56.001 56.100 0.027 0.000 1.015 54 R CB 0.238 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 1.459 122.698 121.223 0.026 0.000 2.361 55 L HA 0.087 4.427 4.340 -0.000 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 1.518 43.582 42.059 0.008 0.000 1.155 55 L HN 0.147 nan 8.230 nan 0.000 0.452 56 S N 2.139 117.845 115.700 0.010 0.000 2.559 56 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 56 S C 0.751 175.379 174.600 0.046 0.000 1.030 56 S CA -0.240 57.973 58.200 0.022 0.000 0.956 56 S CB -0.404 62.797 63.200 0.001 0.000 0.900 56 S HN 0.705 nan 8.310 nan 0.000 0.510 57 H N 4.264 123.315 119.070 -0.033 0.000 3.094 57 H HA 0.120 4.676 4.556 -0.000 0.000 0.320 57 H C -1.854 173.543 175.328 0.115 0.000 1.000 57 H CA -0.553 55.517 56.048 0.036 0.000 1.413 57 H CB 1.068 30.827 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 1.543 64.710 63.100 0.113 0.000 0.808 58 P CB 0.277 31.965 31.700 -0.020 0.000 0.779 59 K N -2.268 118.462 120.400 0.550 0.000 2.426 59 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 59 K C 0.148 176.743 176.600 -0.008 0.000 1.028 59 K CA 0.046 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 -0.050 119.890 119.950 -0.016 0.000 2.399 60 F HA 0.402 4.929 4.527 0.000 0.000 0.328 60 F C 0.168 175.894 175.800 -0.123 0.000 1.084 60 F CA -0.967 56.956 58.000 -0.128 0.000 1.053 60 F CB 1.356 40.295 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 -0.051 0.000 3.114 61 V HA 0.611 4.731 4.120 -0.000 0.000 0.308 61 V C -0.983 175.015 176.094 -0.159 0.000 1.168 61 V CA -0.878 61.341 62.300 -0.135 0.000 1.015 61 V CB 2.480 34.099 31.823 -0.341 0.000 1.050 61 V HN 0.620 nan 8.190 nan 0.000 0.433 62 I N 2.386 122.915 120.570 -0.068 0.000 2.750 62 I HA 1.024 5.194 4.170 -0.000 0.000 0.308 62 I C -0.354 175.784 176.117 0.035 0.000 1.016 62 I CA -0.555 60.723 61.300 -0.036 0.000 1.098 62 I CB 2.023 40.046 38.000 0.039 0.000 1.279 62 I HN 0.774 nan 8.210 nan 0.000 0.454 63 A N 3.162 126.004 122.820 0.037 0.000 2.556 63 A HA 0.889 5.209 4.320 -0.000 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 0.012 122.913 122.820 0.135 0.000 2.316 64 A HA 0.545 4.865 4.320 -0.000 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 0.412 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 -0.164 119.625 119.800 -0.019 0.000 2.435 65 Q HA 0.006 4.346 4.340 -0.000 0.000 0.207 65 Q C -0.037 175.916 176.000 -0.079 0.000 0.956 65 Q CA 0.888 56.652 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 0.793 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 5.140 4.740 -0.000 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 0.883 39.297 38.487 -0.122 0.000 1.415 66 N HN -0.044 nan 8.380 nan 0.000 0.491 67 A N -0.380 122.356 122.820 -0.139 0.000 2.427 67 A HA 0.663 4.983 4.320 -0.000 0.000 0.298 67 A C 0.585 178.093 177.584 -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 20.051 19.000 -0.205 0.000 1.250 67 A HN 0.797 nan 8.150 nan 0.000 0.412 68 G N 0.893 109.629 108.800 -0.108 0.000 2.683 68 G HA2 0.349 4.309 3.960 -0.000 0.000 0.213 68 G HA3 0.349 4.309 3.960 -0.000 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 1.272 nan 8.290 nan 0.000 0.534 69 N N -3.732 114.922 118.700 -0.077 0.000 3.356 69 N HA 0.417 5.157 4.740 -0.000 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 0.465 38.923 38.487 -0.047 0.000 1.431 69 N HN -0.021 nan 8.380 nan 0.000 0.500 70 A N -0.465 122.332 122.820 -0.038 0.000 1.978 70 A HA -0.186 4.134 4.320 -0.000 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 0.272 120.665 120.400 -0.011 0.000 2.117 71 D HA 0.054 4.694 4.640 -0.000 0.000 0.198 71 D C 1.432 177.733 176.300 0.001 0.000 0.982 71 D CA 1.088 55.086 54.000 -0.003 0.000 0.828 71 D CB -0.274 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 0.975 123.882 122.820 0.146 0.000 1.877 81 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 81 A C 2.353 180.010 177.584 0.123 0.000 1.186 81 A CA 2.566 54.678 52.037 0.125 0.000 0.620 81 A CB -0.671 18.371 19.000 0.069 0.000 0.822 81 A HN 0.553 nan 8.150 nan 0.000 0.443 82 S N 0.116 115.875 115.700 0.099 0.000 2.356 82 S HA -0.103 4.367 4.470 -0.000 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 0.096 0.000 1.005 82 S CB -0.812 62.412 63.200 0.040 0.000 0.867 82 S HN 0.419 nan 8.310 nan 0.000 0.449 83 L N 0.834 122.169 121.223 0.187 0.000 2.046 83 L HA -0.114 4.226 4.340 -0.000 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 41.782 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 0.272 0.000 2.009 84 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 84 K C 1.655 178.281 176.600 0.042 0.000 1.049 84 K CA 1.818 58.111 56.287 0.010 0.000 0.929 84 K CB -0.368 32.096 32.500 -0.060 0.000 0.714 84 K HN 0.206 nan 8.250 nan 0.000 0.440 85 D N -0.579 119.876 120.400 0.092 0.000 2.144 85 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 85 D C 1.615 177.986 176.300 0.119 0.000 0.984 85 D CA 0.850 54.898 54.000 0.081 0.000 0.834 85 D CB -0.310 40.542 40.800 0.086 0.000 0.955 85 D HN 0.227 nan 8.370 nan 0.000 0.465 86 F N 0.539 120.509 119.950 0.032 0.000 2.451 86 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 86 F C 1.461 177.282 175.800 0.035 0.000 1.101 86 F CA 1.360 59.383 58.000 0.038 0.000 1.436 86 F CB 0.210 39.245 39.000 0.057 0.000 1.074 86 F HN 0.100 nan 8.300 nan 0.000 0.553 87 G N 0.600 109.428 108.800 0.047 0.000 2.141 87 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.195 87 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.195 87 G C -0.610 174.327 174.900 0.061 0.000 1.012 87 G CA -0.024 45.057 45.100 -0.031 0.000 0.696 87 G HN 0.294 nan 8.290 nan 0.000 0.508 88 V N 1.014 121.022 119.914 0.157 0.000 2.417 88 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 88 V C 0.561 176.715 176.094 0.100 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 2.467 121.252 118.700 0.141 0.000 2.197 89 N HA 0.096 4.836 4.740 -0.000 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 0.022 0.000 1.012 89 N HN 0.603 nan 8.380 nan 0.000 0.507 90 W N 0.912 122.338 121.300 0.209 0.000 2.706 90 W HA 0.668 5.328 4.660 -0.000 0.000 0.346 90 W C -0.318 176.346 176.519 0.242 0.000 1.071 90 W CA -0.518 56.954 57.345 0.212 0.000 1.206 90 W CB 1.435 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 1.651 122.433 120.570 0.354 0.000 2.775 91 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 91 I C -1.516 174.650 176.117 0.082 0.000 1.287 91 I CA -0.993 60.384 61.300 0.129 0.000 1.029 91 I CB 1.664 39.578 38.000 -0.143 0.000 1.282 91 I HN 0.046 nan 8.210 nan 0.000 0.426 92 V N 7.501 127.440 119.914 0.042 0.000 2.383 92 V HA 0.497 4.617 4.120 -0.000 0.000 0.275 92 V C -0.101 175.989 176.094 -0.006 0.000 1.036 92 V CA -0.282 62.040 62.300 0.035 0.000 0.889 92 V CB 1.181 33.016 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 5.119 4.340 -0.000 0.000 0.263 93 L C 1.082 177.959 176.870 0.011 0.000 1.014 93 L CA -0.506 54.321 54.840 -0.021 0.000 0.820 93 L CB 1.952 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 -0.214 108.589 108.800 0.005 0.000 2.153 94 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 94 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 94 G C 0.336 175.253 174.900 0.029 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 1.137 120.185 119.070 -0.037 0.000 2.948 95 H HA 0.223 4.779 4.556 0.000 0.000 0.351 95 H C 2.242 177.547 175.328 -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 30.649 29.762 -0.044 0.000 1.373 95 H HN 0.463 nan 8.280 nan 0.000 0.605 96 S N 3.470 118.965 115.700 -0.343 0.000 2.412 96 S HA -0.350 4.120 4.470 -0.000 0.000 0.246 96 S C 1.795 176.183 174.600 -0.352 0.000 1.073 96 S CA 1.893 60.037 58.200 -0.093 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 2.301 122.235 120.200 -0.443 0.000 2.160 97 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 97 E C 2.099 178.526 176.600 -0.289 0.000 0.991 97 E CA 1.114 57.011 56.400 -0.839 0.000 0.810 97 E CB -0.584 28.819 29.700 -0.495 0.000 0.742 97 E HN 0.588 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 0.004 4.344 4.340 -0.000 0.000 0.234 98 R C 2.520 178.860 176.300 0.067 0.000 1.123 98 R CA 1.231 57.395 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 -0.137 120.356 120.500 -0.012 0.000 2.057 99 R HA -0.030 4.310 4.340 -0.000 0.000 0.224 99 R C 2.363 178.734 176.300 0.118 0.000 1.136 99 R CA 1.425 57.559 56.100 0.058 0.000 0.968 99 R CB -0.320 30.036 30.300 0.092 0.000 0.863 99 R HN 0.414 nan 8.270 nan 0.000 0.433 100 W N -0.496 120.859 121.300 0.092 0.000 2.576 100 W HA 0.027 4.688 4.660 0.000 0.000 0.275 100 W C 1.305 177.861 176.519 0.060 0.000 1.241 100 W CA 0.160 57.547 57.345 0.069 0.000 1.328 100 W CB -0.676 28.821 29.460 0.061 0.000 1.092 100 W HN 0.024 nan 8.180 nan 0.000 0.586 101 Y N 0.519 120.599 120.300 -0.366 0.000 2.262 101 Y HA -0.022 4.528 4.550 -0.000 0.000 0.295 101 Y C 1.985 177.614 175.900 -0.451 0.000 1.121 101 Y CA 1.538 59.373 58.100 -0.443 0.000 1.144 101 Y CB -0.772 37.140 38.460 -0.912 0.000 1.043 101 Y HN -0.222 nan 8.280 nan 0.000 0.528 102 Y N -0.211 120.085 120.300 -0.006 0.000 2.466 102 Y HA 0.280 4.830 4.550 0.000 0.000 0.272 102 Y C 1.707 177.587 175.900 -0.034 0.000 1.169 102 Y CA 0.294 58.382 58.100 -0.020 0.000 1.285 102 Y CB -0.025 38.436 38.460 0.001 0.000 1.078 102 Y HN 0.191 nan 8.280 nan 0.000 0.523 103 G N 1.243 110.088 108.800 0.076 0.000 2.246 103 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.273 103 G HA3 -0.298 3.662 3.960 -0.000 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 1.139 121.379 120.200 0.068 0.000 2.259 104 E HA 0.387 4.737 4.350 -0.000 0.000 0.281 104 E C 1.234 177.856 176.600 0.036 0.000 1.037 104 E CA 0.291 56.716 56.400 0.040 0.000 0.854 104 E CB 0.714 30.430 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 4.458 4.350 -0.000 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 0.812 119.520 118.700 0.013 0.000 2.149 106 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 106 N C 1.692 177.200 175.510 -0.003 0.000 1.019 106 N CA 1.331 54.383 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 0.611 120.812 120.200 0.000 0.000 2.072 107 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 107 E C 2.093 178.688 176.600 -0.008 0.000 0.985 107 E CA 0.445 56.844 56.400 -0.002 0.000 0.801 107 E CB -0.241 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 3.948 4.170 -0.000 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 37.713 38.000 -0.008 0.000 1.058 108 I HN 0.098 nan 8.210 nan 0.000 0.410 109 V N 0.416 120.317 119.914 -0.022 0.000 2.515 109 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 109 V C 2.483 178.550 176.094 -0.046 0.000 1.058 109 V CA 1.728 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 0.236 123.034 122.820 -0.038 0.000 1.877 110 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 110 A C 2.003 179.556 177.584 -0.052 0.000 1.186 110 A CA 2.066 54.075 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 -0.311 120.065 120.400 -0.041 0.000 2.117 111 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 111 D C 1.939 178.205 176.300 -0.057 0.000 0.987 111 D CA 1.299 55.275 54.000 -0.041 0.000 0.829 111 D CB -0.238 40.543 40.800 -0.031 0.000 0.961 111 D HN 0.487 nan 8.370 nan 0.000 0.460 112 K N 0.351 120.712 120.400 -0.065 0.000 2.057 112 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 112 K C 2.198 178.734 176.600 -0.105 0.000 1.049 112 K CA 0.518 56.753 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 1.351 121.204 119.914 -0.102 0.000 2.343 113 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 113 V C 2.356 178.377 176.094 -0.122 0.000 1.051 113 V CA 2.035 64.262 62.300 -0.122 0.000 1.036 113 V CB -0.629 31.114 31.823 -0.134 0.000 0.654 113 V HN 0.350 nan 8.190 nan 0.000 0.451 114 A N -0.013 122.744 122.820 -0.104 0.000 1.902 114 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 114 A C 2.430 179.975 177.584 -0.064 0.000 1.181 114 A CA 2.147 54.131 52.037 -0.089 0.000 0.623 114 A CB -0.811 18.149 19.000 -0.066 0.000 0.818 114 A HN 0.563 nan 8.150 nan 0.000 0.443 115 A N -0.108 122.676 122.820 -0.060 0.000 1.877 115 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 115 A C 2.541 180.108 177.584 -0.029 0.000 1.186 115 A CA 2.225 54.236 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 -0.576 122.197 122.820 -0.079 0.000 1.883 116 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 116 A C 2.253 179.896 177.584 0.098 0.000 1.186 116 A CA 1.947 53.934 52.037 -0.083 0.000 0.624 116 A CB -1.076 17.776 19.000 -0.246 0.000 0.822 116 A HN 0.423 nan 8.150 nan 0.000 0.444 117 V N -0.156 119.758 119.914 0.001 0.000 2.332 117 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 117 V C 3.071 179.172 176.094 0.012 0.000 1.055 117 V CA 2.010 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 0.008 0.000 1.908 118 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 118 A C 2.346 179.953 177.584 0.038 0.000 1.181 118 A CA 2.295 54.340 52.037 0.012 0.000 0.627 118 A CB -0.713 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 -1.361 114.399 115.700 0.099 0.000 2.603 119 S HA 0.309 4.779 4.470 -0.000 0.000 0.229 119 S C 1.313 175.950 174.600 0.061 0.000 0.972 119 S CA 0.936 59.218 58.200 0.137 0.000 0.935 119 S CB -0.225 63.162 63.200 0.313 0.000 0.769 119 S HN 1.751 nan 8.310 nan 0.000 0.536 120 G N 0.672 109.496 108.800 0.039 0.000 2.140 120 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.211 120 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.211 120 G C -0.118 174.670 174.900 -0.187 0.000 1.013 120 G CA -0.519 44.529 45.100 -0.087 0.000 0.705 120 G HN 0.390 nan 8.290 nan 0.000 0.508 121 F N -0.146 119.735 119.950 -0.115 0.000 2.380 121 F HA 0.786 5.313 4.527 -0.000 0.000 0.321 121 F C 0.961 176.587 175.800 -0.289 0.000 1.103 121 F CA -0.913 56.991 58.000 -0.160 0.000 1.067 121 F CB 1.005 39.942 39.000 -0.106 0.000 1.265 121 F HN -0.075 nan 8.300 nan 0.000 0.517 122 M N 2.510 121.927 119.600 -0.305 0.000 2.129 122 M HA 0.329 4.809 4.480 -0.000 0.000 0.348 122 M C -1.054 175.012 176.300 -0.390 0.000 1.116 122 M CA -0.518 54.356 55.300 -0.710 0.000 1.022 122 M CB 1.112 32.546 32.600 -1.943 0.000 1.599 122 M HN 0.144 nan 8.290 nan 0.000 0.449 123 V N 5.670 125.446 119.914 -0.230 0.000 2.435 123 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 123 V C 0.160 176.251 176.094 -0.006 0.000 1.030 123 V CA -0.605 61.648 62.300 -0.078 0.000 0.881 123 V CB 1.923 33.686 31.823 -0.100 0.000 0.983 123 V HN 0.656 nan 8.190 nan 0.000 0.445 124 I N 4.497 125.120 120.570 0.087 0.000 2.307 124 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 124 I C 0.549 176.700 176.117 0.057 0.000 1.054 124 I CA -0.240 61.129 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 6.378 129.215 122.820 0.027 0.000 2.276 125 A HA 0.494 4.814 4.320 -0.000 0.000 0.300 125 A C -0.231 177.368 177.584 0.025 0.000 1.235 125 A CA -0.356 51.684 52.037 0.005 0.000 0.867 125 A CB 0.230 19.211 19.000 -0.033 0.000 1.137 125 A HN 0.774 nan 8.150 nan 0.000 0.527 126 C N 3.324 122.637 119.300 0.021 0.000 2.401 126 C HA 0.735 5.195 4.460 -0.000 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 -0.791 26.935 27.740 -0.022 0.000 2.445 126 C HN 0.770 nan 8.230 nan 0.000 0.550 127 I N 0.287 120.856 120.570 -0.002 0.000 3.095 127 I HA 1.022 5.192 4.170 -0.000 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 4.324 3.960 -0.000 0.000 0.303 128 G HA3 0.364 4.324 3.960 -0.000 0.000 0.303 128 G C -1.935 173.011 174.900 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 5.081 4.350 -0.000 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 1.220 31.053 29.700 0.223 0.000 1.198 129 E HN 0.887 nan 8.360 nan 0.000 0.407 130 T N -0.973 113.676 114.554 0.159 0.000 2.824 130 T HA 0.177 4.527 4.350 -0.000 0.000 0.277 130 T C 1.232 176.101 174.700 0.281 0.000 0.975 130 T CA -0.645 61.548 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 0.861 122.221 121.223 0.228 0.000 2.046 131 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 131 L C 2.636 179.492 176.870 -0.023 0.000 1.077 131 L CA 1.829 56.695 54.840 0.043 0.000 0.747 131 L CB -1.430 40.611 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 -0.233 4.107 4.340 -0.000 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 0.576 nan 8.270 nan 0.000 0.420 133 E N 0.009 120.237 120.200 0.047 0.000 2.097 133 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 133 E C 2.036 178.681 176.600 0.076 0.000 1.000 133 E CA 1.110 57.549 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 1.527 122.090 120.500 0.104 0.000 2.080 134 R HA -0.173 4.167 4.340 -0.000 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 -0.479 119.687 120.200 -0.056 0.000 2.110 135 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 135 E C 1.623 178.206 176.600 -0.029 0.000 0.988 135 E CA 1.516 57.877 56.400 -0.065 0.000 0.804 135 E CB -0.016 29.631 29.700 -0.088 0.000 0.745 135 E HN 0.306 nan 8.360 nan 0.000 0.458 136 S N -0.385 115.308 115.700 -0.010 0.000 2.603 136 S HA 0.033 4.503 4.470 -0.000 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 3.656 3.960 -0.000 0.000 0.251 137 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.251 137 G C 0.562 175.482 174.900 0.034 0.000 1.008 137 G CA 0.208 45.322 45.100 0.023 0.000 0.724 137 G HN 0.508 nan 8.290 nan 0.000 0.514 138 R N -0.463 120.063 120.500 0.043 0.000 2.388 138 R HA 0.190 4.530 4.340 -0.000 0.000 0.247 138 R C 2.299 178.637 176.300 0.063 0.000 0.931 138 R CA 0.589 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 1.133 115.739 114.554 0.087 0.000 2.624 139 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 139 T C 2.009 176.753 174.700 0.073 0.000 1.041 139 T CA 1.937 64.107 62.100 0.118 0.000 1.159 139 T CB -0.173 68.788 68.868 0.154 0.000 0.863 139 T HN 0.406 nan 8.240 nan 0.000 0.434 140 A N 0.545 123.392 122.820 0.046 0.000 1.908 140 A HA -0.061 4.259 4.320 -0.000 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 -0.506 119.416 119.914 0.014 0.000 2.379 141 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 141 V C 2.342 178.428 176.094 -0.012 0.000 1.044 141 V CA 2.228 64.529 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 -0.226 3.894 4.120 -0.000 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 31.165 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 3.813 4.120 -0.000 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 -0.696 120.428 121.223 -0.165 0.000 2.141 144 L HA -0.153 4.187 4.340 -0.000 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 -1.012 40.836 42.059 -0.351 0.000 0.908 144 L HN 0.387 nan 8.230 nan 0.000 0.437 145 T N -0.923 113.503 114.554 -0.213 0.000 2.821 145 T HA -0.183 4.167 4.350 -0.000 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 4.306 4.340 -0.000 0.000 0.202 146 Q C 2.339 178.278 176.000 -0.101 0.000 0.982 146 Q CA 1.012 56.773 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 0.825 121.296 120.570 -0.164 0.000 2.286 147 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 147 I C 2.143 178.113 176.117 -0.244 0.000 1.115 147 I CA 1.275 62.479 61.300 -0.159 0.000 1.392 147 I CB -1.080 36.812 38.000 -0.180 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 4.220 4.320 -0.000 0.000 0.217 148 A C 2.521 180.084 177.584 -0.035 0.000 1.175 148 A CA 1.665 53.470 52.037 -0.387 0.000 0.627 148 A CB -0.722 18.044 19.000 -0.391 0.000 0.815 148 A HN 0.442 nan 8.150 nan 0.000 0.443 149 A N -0.046 122.742 122.820 -0.053 0.000 1.933 149 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 149 A C 2.108 179.702 177.584 0.016 0.000 1.175 149 A CA 1.500 53.535 52.037 -0.004 0.000 0.628 149 A CB -0.534 18.455 19.000 -0.019 0.000 0.814 149 A HN 0.497 nan 8.150 nan 0.000 0.444 150 I N -0.454 120.121 120.570 0.007 0.000 2.252 150 I HA -0.237 3.933 4.170 -0.000 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 37.639 38.000 -0.044 0.000 1.064 150 I HN 0.357 nan 8.210 nan 0.000 0.414 151 A N 0.798 123.747 122.820 0.214 0.000 1.908 151 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 151 A C 2.264 180.013 177.584 0.275 0.000 1.181 151 A CA 2.036 54.332 52.037 0.433 0.000 0.627 151 A CB -0.546 18.893 19.000 0.731 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 -0.137 4.183 4.320 -0.000 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 4.500 4.320 -0.000 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 33.137 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 4.644 4.340 -0.000 0.000 0.279 154 L C 0.146 177.057 176.870 0.069 0.000 1.036 154 L CA -0.933 53.868 54.840 -0.064 0.000 0.807 154 L CB 1.236 43.096 42.059 -0.332 0.000 1.226 154 L HN -0.217 nan 8.230 nan 0.000 0.433 155 K N 1.938 122.367 120.400 0.048 0.000 2.098 155 K HA 0.133 4.453 4.320 -0.000 0.000 0.261 155 K C 0.747 177.463 176.600 0.194 0.000 0.987 155 K CA -0.174 56.174 56.287 0.102 0.000 0.916 155 K CB 1.274 33.807 32.500 0.055 0.000 1.039 155 K HN 0.411 nan 8.250 nan 0.000 0.455 156 K N 2.162 122.693 120.400 0.220 0.000 2.127 156 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 156 K C 1.369 178.125 176.600 0.260 0.000 1.047 156 K CA 1.961 58.414 56.287 0.278 0.000 0.927 156 K CB -0.186 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 -0.158 4.162 4.320 -0.000 0.000 0.218 157 A C 1.498 179.134 177.584 0.086 0.000 1.169 157 A CA 1.796 53.892 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 4.468 4.640 -0.000 0.000 0.204 158 D C 1.377 177.623 176.300 -0.089 0.000 0.976 158 D CA 0.846 54.811 54.000 -0.058 0.000 0.853 158 D CB -0.446 40.265 40.800 -0.149 0.000 0.939 158 D HN 0.747 nan 8.370 nan 0.000 0.481 159 W N 1.714 123.013 121.300 -0.001 0.000 2.424 159 W HA -0.040 4.621 4.660 0.000 0.000 0.264 159 W C 2.418 178.930 176.519 -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 -0.042 122.869 122.820 0.152 0.000 2.067 160 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 160 A C 1.874 179.458 177.584 -0.001 0.000 1.158 160 A CA 1.134 53.218 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 -0.378 119.990 120.400 -0.053 0.000 2.387 161 K HA 0.274 4.594 4.320 -0.000 0.000 0.198 161 K C -0.392 176.107 176.600 -0.168 0.000 1.022 161 K CA 0.147 56.349 56.287 -0.142 0.000 1.128 161 K CB 0.469 32.883 32.500 -0.142 0.000 0.853 161 K HN 0.282 nan 8.250 nan 0.000 0.523 162 V N 1.502 121.356 119.914 -0.101 0.000 2.513 162 V HA 0.354 4.474 4.120 -0.000 0.000 0.299 162 V C -0.139 175.972 176.094 0.028 0.000 1.035 162 V CA -0.923 61.320 62.300 -0.094 0.000 0.889 162 V CB 2.259 33.943 31.823 -0.232 0.000 0.988 162 V HN -0.235 nan 8.190 nan 0.000 0.440 163 V N 5.274 125.212 119.914 0.039 0.000 2.656 163 V HA 0.522 4.642 4.120 -0.000 0.000 0.307 163 V C -0.500 175.656 176.094 0.103 0.000 1.051 163 V CA -0.585 61.783 62.300 0.113 0.000 0.893 163 V CB 2.112 34.037 31.823 0.171 0.000 0.999 163 V HN 0.586 nan 8.190 nan 0.000 0.426 164 I N 3.575 124.216 120.570 0.119 0.000 2.359 164 I HA 0.661 4.831 4.170 -0.000 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 1.650 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 6.885 129.742 122.820 0.063 0.000 2.291 165 A HA 0.435 4.755 4.320 -0.000 0.000 0.311 165 A C -1.228 176.376 177.584 0.032 0.000 1.224 165 A CA -0.485 51.582 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 5.032 4.550 0.000 0.000 0.344 166 Y C -0.267 175.593 175.900 -0.066 0.000 0.970 166 Y CA -0.557 57.520 58.100 -0.039 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 -0.781 0.000 2.279 167 E HA 0.276 4.625 4.350 -0.000 0.000 0.252 167 E C -2.843 173.272 176.600 -0.809 0.000 0.894 167 E CA -2.361 53.568 56.400 -0.785 0.000 0.785 167 E CB 1.506 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 0.986 177.843 177.300 -0.739 0.000 1.195 168 P CA 0.050 62.611 63.100 -0.899 0.000 0.762 168 P CB 0.787 31.577 31.700 -1.517 0.000 0.799 169 V N 4.107 123.790 119.914 -0.386 0.000 2.568 169 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 169 V C 1.706 177.720 176.094 -0.133 0.000 1.072 169 V CA 1.581 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 -0.035 121.241 121.300 -0.040 0.000 2.937 170 W HA 0.370 5.031 4.660 0.000 0.000 0.245 170 W C 1.709 178.231 176.519 0.005 0.000 1.306 170 W CA 0.587 57.915 57.345 -0.028 0.000 1.470 170 W CB -0.515 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 1.113 123.724 122.820 -0.349 0.000 2.140 171 A HA 0.230 4.550 4.320 -0.000 0.000 0.209 171 A C 0.945 178.467 177.584 -0.103 0.000 1.181 171 A CA -0.160 51.738 52.037 -0.231 0.000 0.824 171 A CB -0.462 18.213 19.000 -0.542 0.000 0.879 171 A HN 0.165 nan 8.150 nan 0.000 0.480 172 I N 1.024 121.521 120.570 -0.123 0.000 2.483 172 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 172 I C 1.509 177.650 176.117 0.040 0.000 1.112 172 I CA 0.895 62.170 61.300 -0.042 0.000 1.350 172 I CB 0.023 38.004 38.000 -0.032 0.000 1.419 172 I HN 0.434 nan 8.210 nan 0.000 0.523 173 G N 4.280 113.108 108.800 0.048 0.000 2.184 173 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 173 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 173 G C 0.931 175.871 174.900 0.067 0.000 0.975 173 G CA 0.851 45.990 45.100 0.064 0.000 0.642 173 G HN 0.674 nan 8.290 nan 0.000 0.536 174 T N -2.856 111.742 114.554 0.074 0.000 3.051 174 T HA 0.428 4.778 4.350 -0.000 0.000 0.255 174 T C 2.479 177.232 174.700 0.088 0.000 1.085 174 T CA 1.743 63.896 62.100 0.087 0.000 1.109 174 T CB 0.298 69.238 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 3.697 3.960 -0.000 0.000 0.244 175 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 175 G C 0.053 175.023 174.900 0.116 0.000 0.982 175 G CA 0.200 45.352 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 2.244 176 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 176 K C 0.581 177.364 176.600 0.305 0.000 1.103 176 K CA -0.573 55.862 56.287 0.246 0.000 0.966 176 K CB 0.615 33.307 32.500 0.321 0.000 1.429 176 K HN 0.103 nan 8.250 nan 0.000 0.434 177 V N 2.776 122.833 119.914 0.238 0.000 3.003 177 V HA 0.338 4.458 4.120 -0.000 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 1.138 33.061 31.823 0.167 0.000 1.039 177 V HN 0.878 nan 8.190 nan 0.000 0.481 178 A N 2.370 125.332 122.820 0.236 0.000 2.296 178 A HA 0.611 4.931 4.320 -0.000 0.000 0.264 178 A C 0.589 178.215 177.584 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 -1.842 112.763 114.554 0.085 0.000 2.918 179 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 179 T C -2.170 172.498 174.700 -0.054 0.000 1.001 179 T CA -1.597 60.512 62.100 0.016 0.000 1.041 179 T CB 1.084 69.977 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 1.327 178.582 177.300 -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 -1.009 118.770 119.800 -0.034 0.000 2.096 181 Q HA -0.092 4.248 4.340 -0.000 0.000 0.197 181 Q C 2.286 178.287 176.000 0.002 0.000 0.964 181 Q CA 1.307 57.100 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 0.144 119.966 119.800 0.037 0.000 2.050 182 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 182 Q C 2.149 178.205 176.000 0.094 0.000 0.980 182 Q CA 1.401 57.267 55.803 0.105 0.000 0.840 182 Q CB -0.328 28.537 28.738 0.211 0.000 0.898 182 Q HN 0.426 nan 8.270 nan 0.000 0.424 183 A N 1.025 123.854 122.820 0.015 0.000 1.858 183 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 183 A C 2.086 179.593 177.584 -0.128 0.000 1.190 183 A CA 1.854 53.873 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 4.131 4.340 -0.000 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 -0.395 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 -1.113 119.077 120.200 -0.018 0.000 2.047 185 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 185 E C 1.782 178.370 176.600 -0.020 0.000 0.987 185 E CA 0.940 57.337 56.400 -0.005 0.000 0.799 185 E CB -0.245 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 0.733 123.512 122.820 -0.068 0.000 1.877 186 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 186 A C 1.918 179.421 177.584 -0.135 0.000 1.186 186 A CA 1.600 53.492 52.037 -0.241 0.000 0.620 186 A CB -0.936 17.610 19.000 -0.756 0.000 0.822 186 A HN 0.407 nan 8.150 nan 0.000 0.443 187 H N -0.815 118.148 119.070 -0.179 0.000 2.353 187 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 187 H C 2.573 177.879 175.328 -0.037 0.000 1.090 187 H CA 1.006 57.015 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 1.214 124.092 122.820 0.095 0.000 1.933 188 A HA -0.151 4.169 4.320 -0.000 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 0.046 0.000 0.628 188 A CB -0.651 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 -0.061 121.177 121.223 0.024 0.000 2.017 189 L HA -0.108 4.232 4.340 -0.000 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 41.633 42.059 0.004 0.000 0.894 189 L HN 0.426 nan 8.230 nan 0.000 0.432 190 I N -0.689 119.901 120.570 0.033 0.000 2.163 190 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 190 I C 2.761 178.946 176.117 0.114 0.000 1.085 190 I CA 1.568 62.908 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 0.499 121.035 120.500 0.061 0.000 2.081 191 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 191 R C 2.478 178.791 176.300 0.021 0.000 1.131 191 R CA 1.805 57.925 56.100 0.034 0.000 0.960 191 R CB -0.090 30.224 30.300 0.022 0.000 0.856 191 R HN 0.257 nan 8.270 nan 0.000 0.436 192 S N -0.143 115.582 115.700 0.042 0.000 2.359 192 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 192 S C 1.215 175.820 174.600 0.009 0.000 1.035 192 S CA 1.408 59.618 58.200 0.018 0.000 1.018 192 S CB -0.452 62.770 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 4.472 4.660 -0.000 0.000 0.311 193 W C 2.079 178.543 176.519 -0.092 0.000 1.213 193 W CA 1.313 58.626 57.345 -0.053 0.000 1.274 193 W CB -0.626 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 -0.262 119.686 119.914 0.057 0.000 2.295 194 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 194 V C 2.454 178.350 176.094 -0.330 0.000 1.049 194 V CA 2.162 64.346 62.300 -0.194 0.000 1.024 194 V CB -1.389 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 0.613 116.181 115.700 -0.221 0.000 2.359 195 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 195 S C 2.244 176.703 174.600 -0.236 0.000 1.035 195 S CA 2.252 60.331 58.200 -0.201 0.000 1.018 195 S CB -0.346 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 -0.053 115.484 115.700 -0.272 0.000 2.436 196 S HA 0.172 4.642 4.470 -0.000 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 -0.283 0.000 0.950 196 S CB -0.217 62.835 63.200 -0.247 0.000 0.784 196 S HN 0.297 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 4.592 4.320 -0.000 0.000 0.200 197 K C 1.519 177.869 176.600 -0.417 0.000 1.050 197 K CA 0.550 56.449 56.287 -0.647 0.000 0.981 197 K CB 0.041 31.757 32.500 -1.307 0.000 0.795 197 K HN 0.389 nan 8.250 nan 0.000 0.477 198 I N -1.336 118.990 120.570 -0.407 0.000 3.443 198 I HA 0.206 4.376 4.170 -0.000 0.000 0.277 198 I C 0.971 176.938 176.117 -0.249 0.000 1.169 198 I CA 0.479 61.589 61.300 -0.318 0.000 1.419 198 I CB -0.074 37.620 38.000 -0.509 0.000 1.331 198 I HN 0.037 nan 8.210 nan 0.000 0.458 199 G N 0.088 108.732 108.800 -0.260 0.000 2.368 199 G HA2 0.356 4.316 3.960 -0.000 0.000 0.303 199 G HA3 0.356 4.316 3.960 -0.000 0.000 0.303 199 G C 0.109 174.905 174.900 -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 0.312 123.058 122.820 -0.124 0.000 2.014 200 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 200 A C 2.067 179.601 177.584 -0.083 0.000 1.163 200 A CA 2.245 54.221 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 0.427 120.781 120.400 -0.077 0.000 2.097 201 D HA -0.138 4.502 4.640 -0.000 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 1.812 121.668 119.914 -0.098 0.000 2.261 202 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 202 V C 2.954 178.972 176.094 -0.126 0.000 1.047 202 V CA 2.069 64.296 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 0.414 123.135 122.820 -0.165 0.000 1.986 203 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 203 A C 2.338 179.889 177.584 -0.056 0.000 1.171 203 A CA 2.177 54.138 52.037 -0.127 0.000 0.640 203 A CB -1.111 17.813 19.000 -0.127 0.000 0.811 203 A HN 0.579 nan 8.150 nan 0.000 0.451 204 G N -1.273 107.501 108.800 -0.044 0.000 2.430 204 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 204 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 204 G C 1.372 176.275 174.900 0.004 0.000 1.146 204 G CA 0.694 45.784 45.100 -0.017 0.000 0.793 204 G HN 0.453 nan 8.290 nan 0.000 0.537 205 E N -0.254 119.951 120.200 0.009 0.000 2.216 205 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 205 E C 0.800 177.436 176.600 0.060 0.000 0.988 205 E CA -0.290 56.130 56.400 0.035 0.000 0.834 205 E CB -0.169 29.554 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 4.304 4.340 -0.000 0.000 0.272 206 L C -0.013 176.915 176.870 0.096 0.000 1.195 206 L CA 0.481 55.380 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 4.914 4.340 -0.000 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 4.456 4.170 -0.000 0.000 0.283 208 I C -0.530 175.655 176.117 0.113 0.000 1.023 208 I CA -0.553 60.762 61.300 0.024 0.000 1.100 208 I CB 1.069 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 5.289 126.588 121.223 0.127 0.000 2.375 209 L HA 0.485 4.825 4.340 -0.000 0.000 0.268 209 L C -0.798 176.299 176.870 0.378 0.000 1.058 209 L CA -0.992 53.982 54.840 0.223 0.000 0.803 209 L CB 1.044 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 0.103 120.634 120.300 0.386 0.000 2.377 210 Y HA 0.713 5.263 4.550 0.000 0.000 0.339 210 Y C -0.092 176.004 175.900 0.326 0.000 1.011 210 Y CA -0.707 57.656 58.100 0.439 0.000 1.093 210 Y CB 1.911 40.640 38.460 0.449 0.000 1.201 210 Y HN 0.524 nan 8.280 nan 0.000 0.455 211 G N 1.844 110.042 108.800 -1.003 0.000 2.662 211 G HA2 0.549 4.509 3.960 -0.000 0.000 0.302 211 G HA3 0.549 4.509 3.960 -0.000 0.000 0.302 211 G C -0.745 173.574 174.900 -0.969 0.000 1.389 211 G CA -0.663 44.012 45.100 -0.708 0.000 0.998 211 G HN 1.403 nan 8.290 nan 0.000 0.502 212 G N -0.047 108.436 108.800 -0.528 0.000 2.246 212 G HA2 0.426 4.386 3.960 -0.000 0.000 0.196 212 G HA3 0.426 4.386 3.960 -0.000 0.000 0.196 212 G C 0.301 175.189 174.900 -0.020 0.000 2.264 212 G CA 0.273 45.195 45.100 -0.297 0.000 1.089 212 G HN 1.741 nan 8.290 nan 0.000 0.599 213 S N -1.838 113.865 115.700 0.006 0.000 3.635 213 S HA -0.210 4.260 4.470 -0.000 0.000 0.328 213 S C 0.969 175.618 174.600 0.082 0.000 1.135 213 S CA 0.744 58.982 58.200 0.062 0.000 0.942 213 S CB -1.351 61.900 63.200 0.084 0.000 0.930 213 S HN 1.645 nan 8.310 nan 0.000 0.512 214 V N 2.442 122.396 119.914 0.067 0.000 2.715 214 V HA 0.483 4.603 4.120 -0.000 0.000 0.299 214 V C 0.493 176.574 176.094 -0.022 0.000 1.054 214 V CA 0.270 62.572 62.300 0.003 0.000 1.077 214 V CB 1.202 32.970 31.823 -0.092 0.000 0.972 214 V HN 0.799 nan 8.190 nan 0.000 0.484 215 N N 2.227 120.889 118.700 -0.063 0.000 2.853 215 N HA 0.422 5.162 4.740 -0.000 0.000 0.258 215 N C 0.733 176.206 175.510 -0.061 0.000 1.444 215 N CA -0.170 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 -0.213 108.577 108.800 -0.017 0.000 2.450 216 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 216 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 216 G C 0.803 175.688 174.900 -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 1.022 121.413 120.400 -0.014 0.000 2.167 217 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 217 K C 2.021 178.612 176.600 -0.014 0.000 1.052 217 K CA 1.253 57.536 56.287 -0.007 0.000 0.956 217 K CB -0.106 32.396 32.500 0.005 0.000 0.735 217 K HN 0.525 nan 8.250 nan 0.000 0.451 218 N N 0.192 118.873 118.700 -0.032 0.000 2.356 218 N HA 0.117 4.857 4.740 -0.000 0.000 0.178 218 N C 1.470 176.942 175.510 -0.064 0.000 1.075 218 N CA 0.672 53.703 53.050 -0.033 0.000 0.889 218 N CB -0.163 38.314 38.487 -0.018 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 -0.151 0.000 1.869 219 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 219 A C 2.293 179.945 177.584 0.114 0.000 1.203 219 A CA 1.485 53.364 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 -0.511 120.054 120.500 0.110 0.000 2.096 220 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 220 R C 2.302 178.706 176.300 0.174 0.000 1.139 220 R CA 2.171 58.377 56.100 0.176 0.000 0.952 220 R CB -1.521 28.834 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 4.241 4.350 -0.000 0.000 0.267 221 T C 2.076 176.819 174.700 0.072 0.000 1.039 221 T CA 1.146 63.283 62.100 0.062 0.000 1.142 221 T CB -0.222 68.663 68.868 0.027 0.000 0.866 221 T HN 0.158 nan 8.240 nan 0.000 0.444 222 L N -0.590 120.704 121.223 0.118 0.000 2.046 222 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 222 L C 2.447 179.443 176.870 0.210 0.000 1.077 222 L CA 1.449 56.373 54.840 0.140 0.000 0.747 222 L CB -0.473 41.724 42.059 0.229 0.000 0.896 222 L HN 0.227 nan 8.230 nan 0.000 0.432 223 Y N 0.716 121.185 120.300 0.282 0.000 2.293 223 Y HA -0.247 4.303 4.550 0.000 0.000 0.291 223 Y C 2.593 178.514 175.900 0.036 0.000 1.137 223 Y CA 1.367 59.552 58.100 0.142 0.000 1.202 223 Y CB -0.184 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 -0.045 119.755 119.800 -0.001 0.000 2.364 224 Q HA -0.160 4.180 4.340 -0.000 0.000 0.209 224 Q C 0.371 176.281 176.000 -0.149 0.000 0.977 224 Q CA 0.462 56.219 55.803 -0.076 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 4.283 4.340 -0.000 0.000 0.271 225 Q C 0.786 176.671 176.000 -0.191 0.000 1.026 225 Q CA 0.448 56.157 55.803 -0.156 0.000 0.900 225 Q CB 0.402 29.041 28.738 -0.164 0.000 1.266 225 Q HN 0.256 nan 8.270 nan 0.000 0.430 226 R N 1.901 122.324 120.500 -0.129 0.000 2.117 226 R HA -0.192 4.148 4.340 -0.000 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 -0.748 119.604 120.400 -0.081 0.000 2.402 227 D HA 0.119 4.759 4.640 -0.000 0.000 0.216 227 D C -0.926 175.420 176.300 0.077 0.000 1.128 227 D CA -0.104 53.897 54.000 0.002 0.000 0.833 227 D CB 1.160 42.002 40.800 0.071 0.000 0.971 227 D HN -0.080 nan 8.370 nan 0.000 0.503 228 V N 1.521 121.374 119.914 -0.102 0.000 2.406 228 V HA 0.195 4.315 4.120 -0.000 0.000 0.272 228 V C 0.365 176.378 176.094 -0.135 0.000 1.043 228 V CA -0.364 61.888 62.300 -0.081 0.000 0.915 228 V CB 1.191 32.875 31.823 -0.231 0.000 0.988 228 V HN 0.148 nan 8.190 nan 0.000 0.466 229 N N 3.728 122.462 118.700 0.056 0.000 2.328 229 N HA 0.534 5.274 4.740 -0.000 0.000 0.247 229 N C 0.390 175.967 175.510 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 0.930 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 0.082 4.042 3.960 -0.000 0.000 0.315 230 G HA3 0.082 4.042 3.960 -0.000 0.000 0.315 230 G C -1.895 172.621 174.900 -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 -1.040 119.010 119.950 0.166 0.000 2.599 231 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 231 F C -0.250 175.609 175.800 0.098 0.000 1.076 231 F CA -1.049 57.043 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 3.196 124.565 121.223 0.244 0.000 2.280 232 L HA 0.781 5.121 4.340 -0.000 0.000 0.287 232 L C -1.207 175.746 176.870 0.138 0.000 1.023 232 L CA -0.638 54.288 54.840 0.143 0.000 0.819 232 L CB 1.050 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 5.638 125.648 119.914 0.160 0.000 2.459 233 V HA 0.707 4.827 4.120 -0.000 0.000 0.295 233 V C 0.667 176.812 176.094 0.085 0.000 1.029 233 V CA 0.100 62.488 62.300 0.147 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 2.826 111.676 108.800 0.083 0.000 2.651 234 G HA2 0.253 4.213 3.960 -0.000 0.000 0.226 234 G HA3 0.253 4.213 3.960 -0.000 0.000 0.226 234 G C 1.387 176.341 174.900 0.090 0.000 1.542 234 G CA 0.728 45.877 45.100 0.082 0.000 0.868 234 G HN 0.891 nan 8.290 nan 0.000 0.588 235 G N 1.197 110.041 108.800 0.073 0.000 2.491 235 G HA2 0.012 3.972 3.960 -0.000 0.000 0.218 235 G HA3 0.012 3.972 3.960 -0.000 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 4.446 4.320 -0.000 0.000 0.216 236 A C 2.539 180.249 177.584 0.210 0.000 1.154 236 A CA 2.024 54.145 52.037 0.140 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 -1.203 114.595 115.700 0.163 0.000 2.562 237 S HA 0.094 4.564 4.470 -0.000 0.000 0.221 237 S C 1.241 175.986 174.600 0.241 0.000 0.975 237 S CA 0.394 58.634 58.200 0.066 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 0.697 121.984 121.223 0.107 0.000 2.592 238 L HA 0.478 4.818 4.340 -0.000 0.000 0.227 238 L C 0.405 177.248 176.870 -0.046 0.000 1.127 238 L CA 0.805 55.591 54.840 -0.090 0.000 0.884 238 L CB -0.869 41.089 42.059 -0.170 0.000 1.065 238 L HN 0.322 nan 8.230 nan 0.000 0.457 239 K N -0.031 120.417 120.400 0.080 0.000 2.295 239 K HA 0.365 4.685 4.320 -0.000 0.000 0.239 239 K C -1.616 175.097 176.600 0.190 0.000 0.991 239 K CA -1.668 54.668 56.287 0.083 0.000 0.845 239 K CB 1.336 33.882 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 64.310 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 -1.128 119.187 120.200 0.193 0.000 2.478 241 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 241 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 0.870 241 E CB -0.960 28.803 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 -0.129 4.398 4.527 0.000 0.000 0.301 242 F C 1.833 177.686 175.800 0.088 0.000 1.082 242 F CA 0.850 58.934 58.000 0.139 0.000 1.360 242 F CB -0.071 39.081 39.000 0.254 0.000 1.041 242 F HN -0.099 nan 8.300 nan 0.000 0.512 243 V N 0.408 120.386 119.914 0.106 0.000 2.343 243 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 243 V C 2.061 178.106 176.094 -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 4.538 4.640 -0.000 0.000 0.202 244 D C 2.063 178.311 176.300 -0.086 0.000 0.974 244 D CA 1.230 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 0.726 121.207 120.570 -0.149 0.000 2.315 245 I HA -0.196 3.973 4.170 -0.000 0.000 0.248 245 I C 2.374 178.369 176.117 -0.203 0.000 1.117 245 I CA 0.685 61.873 61.300 -0.185 0.000 1.404 245 I CB -0.109 37.764 38.000 -0.211 0.000 1.071 245 I HN -0.069 nan 8.210 nan 0.000 0.419 246 I N 0.473 120.814 120.570 -0.381 0.000 2.252 246 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 246 I C 2.349 178.408 176.117 -0.097 0.000 1.102 246 I CA 1.014 62.112 61.300 -0.337 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 1.100 121.465 120.400 -0.058 0.000 2.280 247 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 247 K C 1.983 178.545 176.600 -0.063 0.000 1.047 247 K CA 1.216 57.516 56.287 0.022 0.000 0.942 247 K CB -0.543 31.959 32.500 0.004 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 -0.067 0.000 2.209 248 A HA -0.070 4.250 4.320 -0.000 0.000 0.212 248 A C 1.669 179.110 177.584 -0.239 0.000 1.158 248 A CA 1.547 53.553 52.037 -0.052 0.000 0.742 248 A CB -0.656 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 -2.434 111.857 114.554 -0.439 0.000 3.206 249 T HA 0.255 4.605 4.350 -0.000 0.000 0.253 249 T C 0.583 174.848 174.700 -0.726 0.000 1.042 249 T CA -0.292 61.178 62.100 -1.049 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 4.340 4.340 -0.000 0.000 0.214 250 Q CA 0.000 55.401 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