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 2zuq_1_E DATA FIRST_RESID 21 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcKQSYNL DATA SEQUENCE YTFGGGTKLE IKXADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.302 176.300 0.003 0.000 2.045 21 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 21 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 22 I N 1.293 121.863 120.570 0.000 0.000 2.437 22 I HA 0.452 4.622 4.170 0.000 0.000 0.298 22 I C -0.118 175.998 176.117 -0.002 0.000 0.984 22 I CA -1.091 60.209 61.300 -0.001 0.000 1.214 22 I CB 1.569 39.567 38.000 -0.003 0.000 1.365 22 I HN 0.164 nan 8.210 nan 0.000 0.469 23 V N 3.986 123.903 119.914 0.005 0.000 2.370 23 V HA 0.494 4.614 4.120 0.000 0.000 0.279 23 V C -0.057 176.047 176.094 0.016 0.000 1.029 23 V CA -0.687 61.621 62.300 0.013 0.000 0.870 23 V CB 1.232 33.067 31.823 0.020 0.000 0.984 23 V HN 0.560 nan 8.190 nan 0.000 0.451 24 M N 4.783 124.394 119.600 0.018 0.000 2.209 24 M HA 0.553 5.033 4.480 0.000 0.000 0.355 24 M C 0.043 176.371 176.300 0.046 0.000 1.171 24 M CA -0.148 55.163 55.300 0.019 0.000 1.069 24 M CB 1.363 33.962 32.600 -0.002 0.000 1.622 24 M HN 0.973 nan 8.290 nan 0.000 0.459 25 S N 2.968 118.702 115.700 0.056 0.000 2.756 25 S HA 0.590 5.060 4.470 0.000 0.000 0.303 25 S C -0.687 173.965 174.600 0.087 0.000 1.135 25 S CA -0.998 57.242 58.200 0.067 0.000 1.066 25 S CB 1.521 64.755 63.200 0.058 0.000 1.008 25 S HN 0.657 nan 8.310 nan 0.000 0.482 26 Q N 1.911 121.767 119.800 0.093 0.000 2.259 26 Q HA 0.642 4.982 4.340 0.000 0.000 0.249 26 Q C -0.455 175.602 176.000 0.095 0.000 0.914 26 Q CA -0.360 55.515 55.803 0.120 0.000 0.904 26 Q CB 1.405 30.224 28.738 0.135 0.000 1.213 26 Q HN 0.896 nan 8.270 nan 0.000 0.428 27 S N 1.779 117.543 115.700 0.107 0.000 2.547 27 S HA 0.669 5.139 4.470 0.000 0.000 0.281 27 S C -2.668 171.978 174.600 0.078 0.000 1.118 27 S CA -1.437 56.809 58.200 0.077 0.000 0.947 27 S CB 1.899 65.139 63.200 0.068 0.000 1.053 27 S HN 0.366 nan 8.310 nan 0.000 0.482 28 P HA 0.437 nan 4.420 nan 0.000 0.293 28 P C 0.602 177.922 177.300 0.034 0.000 1.304 28 P CA -0.590 62.533 63.100 0.038 0.000 0.767 28 P CB 0.752 32.469 31.700 0.028 0.000 1.247 29 S N -1.162 114.548 115.700 0.016 0.000 2.368 29 S HA 0.001 4.471 4.470 0.000 0.000 0.225 29 S C 0.854 175.456 174.600 0.004 0.000 1.030 29 S CA 1.239 59.440 58.200 0.002 0.000 0.999 29 S CB -0.345 62.846 63.200 -0.015 0.000 0.844 29 S HN 0.695 nan 8.310 nan 0.000 0.459 30 S N -1.062 114.645 115.700 0.011 0.000 2.615 30 S HA 0.708 5.178 4.470 0.000 0.000 0.269 30 S C -1.383 173.239 174.600 0.037 0.000 1.161 30 S CA -0.903 57.312 58.200 0.025 0.000 0.817 30 S CB 1.853 65.061 63.200 0.013 0.000 1.131 30 S HN 0.183 nan 8.310 nan 0.000 0.467 31 L N 0.840 122.097 121.223 0.056 0.000 2.639 31 L HA 0.631 4.971 4.340 0.000 0.000 0.264 31 L C -0.613 176.309 176.870 0.086 0.000 0.948 31 L CA -0.647 54.229 54.840 0.061 0.000 0.912 31 L CB 1.780 43.864 42.059 0.042 0.000 1.294 31 L HN 1.049 nan 8.230 nan 0.000 0.412 32 A N 3.283 126.171 122.820 0.114 0.000 2.354 32 A HA 0.747 5.067 4.320 0.000 0.000 0.269 32 A C -0.700 176.940 177.584 0.093 0.000 1.109 32 A CA -0.191 51.931 52.037 0.142 0.000 0.800 32 A CB 1.519 20.672 19.000 0.255 0.000 1.045 32 A HN 0.451 nan 8.150 nan 0.000 0.489 33 V N 1.328 121.279 119.914 0.062 0.000 3.206 33 V HA 0.612 4.732 4.120 0.000 0.000 0.305 33 V C -0.342 175.753 176.094 0.002 0.000 1.257 33 V CA -0.504 61.812 62.300 0.028 0.000 1.057 33 V CB 2.825 34.657 31.823 0.014 0.000 1.075 33 V HN 0.994 nan 8.190 nan 0.000 0.443 34 S N 2.543 118.237 115.700 -0.011 0.000 2.462 34 S HA 0.719 5.189 4.470 0.000 0.000 0.294 34 S C -0.004 174.578 174.600 -0.029 0.000 1.144 34 S CA 0.026 58.210 58.200 -0.026 0.000 1.088 34 S CB 1.480 64.665 63.200 -0.026 0.000 1.009 34 S HN 1.271 nan 8.310 nan 0.000 0.484 35 A N 2.069 124.869 122.820 -0.033 0.000 2.515 35 A HA 0.517 4.837 4.320 0.000 0.000 0.263 35 A C 1.425 178.986 177.584 -0.038 0.000 1.096 35 A CA 0.401 52.418 52.037 -0.034 0.000 0.769 35 A CB -1.151 17.830 19.000 -0.032 0.000 1.040 35 A HN 1.711 nan 8.150 nan 0.000 0.505 36 G N 2.014 110.787 108.800 -0.047 0.000 2.229 36 G HA2 -0.145 3.815 3.960 0.000 0.000 0.189 36 G HA3 -0.145 3.815 3.960 0.000 0.000 0.189 36 G C 0.192 175.059 174.900 -0.056 0.000 1.000 36 G CA 0.240 45.309 45.100 -0.052 0.000 0.663 36 G HN 0.718 nan 8.290 nan 0.000 0.493 37 E N -0.146 120.022 120.200 -0.053 0.000 3.638 37 E HA 0.557 4.907 4.350 0.000 0.000 0.289 37 E C 0.036 176.593 176.600 -0.071 0.000 1.464 37 E CA -0.333 56.035 56.400 -0.053 0.000 1.396 37 E CB 0.501 30.176 29.700 -0.041 0.000 1.303 37 E HN 0.106 nan 8.360 nan 0.000 0.785 38 K N 1.296 121.655 120.400 -0.067 0.000 2.701 38 K HA 0.207 4.527 4.320 0.000 0.000 0.212 38 K C -1.239 175.314 176.600 -0.077 0.000 1.035 38 K CA -0.277 55.960 56.287 -0.084 0.000 1.048 38 K CB 0.715 33.168 32.500 -0.078 0.000 1.234 38 K HN 0.254 nan 8.250 nan 0.000 0.540 39 V N 0.633 120.494 119.914 -0.088 0.000 3.003 39 V HA 0.488 4.608 4.120 0.000 0.000 0.305 39 V C 0.295 176.323 176.094 -0.110 0.000 1.078 39 V CA -0.451 61.797 62.300 -0.085 0.000 1.083 39 V CB 1.171 32.942 31.823 -0.087 0.000 1.039 39 V HN 0.796 nan 8.190 nan 0.000 0.481 40 T N 2.236 116.734 114.554 -0.093 0.000 3.031 40 T HA 0.600 4.950 4.350 0.000 0.000 0.305 40 T C -0.670 173.981 174.700 -0.083 0.000 0.985 40 T CA -0.825 61.211 62.100 -0.107 0.000 1.008 40 T CB 1.333 70.159 68.868 -0.070 0.000 1.005 40 T HN 0.939 nan 8.240 nan 0.000 0.444 41 M N 1.968 121.494 119.600 -0.123 0.000 2.368 41 M HA 0.738 5.218 4.480 0.000 0.000 0.311 41 M C -0.253 176.082 176.300 0.059 0.000 1.168 41 M CA -0.712 54.571 55.300 -0.028 0.000 1.044 41 M CB 1.370 33.965 32.600 -0.007 0.000 1.506 41 M HN 0.610 nan 8.290 nan 0.000 0.475 42 S N 0.046 115.843 115.700 0.162 0.000 2.536 42 S HA 0.660 5.130 4.470 0.000 0.000 0.298 42 S C -1.432 173.375 174.600 0.345 0.000 1.083 42 S CA -0.574 57.770 58.200 0.240 0.000 0.995 42 S CB 1.600 64.891 63.200 0.151 0.000 1.058 42 S HN 0.922 nan 8.310 nan 0.000 0.488 43 c N 4.913 123.759 118.600 0.410 0.000 2.431 43 c HA 0.764 5.334 4.570 0.000 0.000 0.321 43 c C -0.837 173.428 174.090 0.292 0.000 1.202 43 c CA -0.448 56.069 56.329 0.314 0.000 1.398 43 c CB 0.157 42.794 42.510 0.212 0.000 2.047 43 c HN 1.038 nan 8.230 nan 0.000 0.465 44 K N 2.684 123.202 120.400 0.195 0.000 2.400 44 K HA 0.825 5.145 4.320 0.000 0.000 0.246 44 K C -0.913 175.766 176.600 0.132 0.000 0.995 44 K CA -0.376 56.028 56.287 0.196 0.000 0.840 44 K CB 2.377 34.960 32.500 0.138 0.000 1.293 44 K HN 0.804 nan 8.250 nan 0.000 0.445 45 S N -1.158 114.624 115.700 0.137 0.000 2.540 45 S HA 0.160 4.630 4.470 0.000 0.000 0.275 45 S C 0.640 175.276 174.600 0.060 0.000 1.123 45 S CA -0.669 57.577 58.200 0.078 0.000 0.907 45 S CB 1.611 64.861 63.200 0.084 0.000 1.081 45 S HN 0.676 nan 8.310 nan 0.000 0.476 46 S N 1.600 117.318 115.700 0.029 0.000 2.368 46 S HA -0.031 4.439 4.470 0.000 0.000 0.224 46 S C 0.572 175.175 174.600 0.004 0.000 1.029 46 S CA 0.507 58.718 58.200 0.018 0.000 0.988 46 S CB -0.497 62.709 63.200 0.011 0.000 0.838 46 S HN 0.799 nan 8.310 nan 0.000 0.462 47 Q N 0.955 120.745 119.800 -0.016 0.000 2.226 47 Q HA 0.511 4.851 4.340 0.000 0.000 0.256 47 Q C -0.785 175.172 176.000 -0.073 0.000 0.962 47 Q CA -0.510 55.256 55.803 -0.061 0.000 0.887 47 Q CB 1.802 30.477 28.738 -0.105 0.000 1.282 47 Q HN 0.366 nan 8.270 nan 0.000 0.449 48 S N 0.878 116.515 115.700 -0.105 0.000 2.564 48 S HA 0.109 4.579 4.470 0.000 0.000 0.278 48 S C 0.255 174.714 174.600 -0.234 0.000 1.333 48 S CA -0.372 57.779 58.200 -0.082 0.000 1.048 48 S CB 0.257 63.418 63.200 -0.066 0.000 0.900 48 S HN 0.409 nan 8.310 nan 0.000 0.505 49 L N 4.955 126.167 121.223 -0.019 0.000 2.769 49 L HA 0.452 4.792 4.340 0.000 0.000 0.240 49 L C 0.343 177.359 176.870 0.243 0.000 1.163 49 L CA 0.396 55.242 54.840 0.011 0.000 0.962 49 L CB -0.853 41.326 42.059 0.201 0.000 1.258 49 L HN 0.591 nan 8.230 nan 0.000 0.513 50 L N -0.037 121.274 121.223 0.148 0.000 2.466 50 L HA 0.183 4.523 4.340 0.000 0.000 0.257 50 L C 0.433 177.493 176.870 0.317 0.000 1.189 50 L CA 0.141 55.107 54.840 0.210 0.000 0.813 50 L CB 0.753 42.875 42.059 0.104 0.000 1.118 50 L HN 0.274 nan 8.230 nan 0.000 0.471 51 N N -0.728 118.149 118.700 0.296 0.000 2.410 51 N HA 0.062 4.802 4.740 0.000 0.000 0.287 51 N C 0.788 176.388 175.510 0.151 0.000 1.044 51 N CA -0.046 53.178 53.050 0.290 0.000 0.881 51 N CB 1.473 40.194 38.487 0.390 0.000 1.405 51 N HN 0.704 nan 8.380 nan 0.000 0.490 52 S N 3.400 119.171 115.700 0.118 0.000 2.399 52 S HA -0.282 4.188 4.470 0.000 0.000 0.235 52 S C 0.594 175.222 174.600 0.048 0.000 1.063 52 S CA 1.155 59.396 58.200 0.068 0.000 1.070 52 S CB -0.288 62.947 63.200 0.057 0.000 0.904 52 S HN 0.774 nan 8.310 nan 0.000 0.456 53 R N 0.188 120.720 120.500 0.053 0.000 2.575 53 R HA 0.688 5.028 4.340 0.000 0.000 0.293 53 R C -0.982 175.343 176.300 0.040 0.000 0.983 53 R CA -0.633 55.485 56.100 0.030 0.000 0.887 53 R CB 1.414 31.727 30.300 0.021 0.000 1.184 53 R HN 0.010 nan 8.270 nan 0.000 0.445 54 T N 1.222 115.771 114.554 -0.009 0.000 2.881 54 T HA 0.297 4.647 4.350 0.000 0.000 0.278 54 T C 0.213 174.876 174.700 -0.062 0.000 0.982 54 T CA -0.987 61.086 62.100 -0.045 0.000 0.989 54 T CB 0.628 69.442 68.868 -0.090 0.000 1.058 54 T HN 0.459 nan 8.240 nan 0.000 0.529 55 R N 2.065 122.529 120.500 -0.061 0.000 3.236 55 R HA -0.002 4.338 4.340 0.000 0.000 0.350 55 R C -0.160 176.039 176.300 -0.168 0.000 0.770 55 R CA 0.835 56.894 56.100 -0.069 0.000 1.049 55 R CB -0.152 30.116 30.300 -0.053 0.000 0.909 55 R HN 0.267 nan 8.270 nan 0.000 0.381 56 K N 2.023 122.300 120.400 -0.205 0.000 2.508 56 K HA 0.275 4.595 4.320 0.000 0.000 0.260 56 K C -0.888 175.493 176.600 -0.366 0.000 0.949 56 K CA -0.877 55.091 56.287 -0.531 0.000 0.834 56 K CB 2.182 34.076 32.500 -1.010 0.000 1.365 56 K HN 0.525 nan 8.250 nan 0.000 0.437 57 N N 1.356 119.833 118.700 -0.372 0.000 3.091 57 N HA 0.091 4.831 4.740 0.000 0.000 0.185 57 N C -1.449 174.230 175.510 0.281 0.000 1.398 57 N CA -0.052 53.116 53.050 0.197 0.000 0.938 57 N CB 0.210 38.878 38.487 0.302 0.000 1.605 57 N HN 0.717 nan 8.380 nan 0.000 0.597 58 Y N -0.331 120.206 120.300 0.395 0.000 4.430 58 Y HA -0.212 4.338 4.550 0.000 0.000 0.246 58 Y C -1.219 174.749 175.900 0.114 0.000 1.182 58 Y CA -0.032 58.259 58.100 0.318 0.000 2.128 58 Y CB -0.926 37.733 38.460 0.332 0.000 1.629 58 Y HN 0.428 nan 8.280 nan 0.000 0.726 59 L N -0.244 121.101 121.223 0.203 0.000 2.643 59 L HA 0.900 5.240 4.340 0.000 0.000 0.256 59 L C -1.184 175.679 176.870 -0.012 0.000 0.931 59 L CA 0.001 54.778 54.840 -0.105 0.000 0.895 59 L CB 1.520 43.194 42.059 -0.641 0.000 1.430 59 L HN 0.041 nan 8.230 nan 0.000 0.419 60 A N 2.651 125.442 122.820 -0.049 0.000 2.392 60 A HA 0.917 5.237 4.320 0.000 0.000 0.283 60 A C -2.122 175.382 177.584 -0.133 0.000 1.197 60 A CA -0.513 51.558 52.037 0.056 0.000 0.895 60 A CB 1.115 20.273 19.000 0.262 0.000 1.400 60 A HN 0.748 nan 8.150 nan 0.000 0.461 61 W N -0.919 120.476 121.300 0.158 0.000 3.042 61 W HA 0.609 5.269 4.660 0.000 0.000 0.337 61 W C -1.808 174.775 176.519 0.107 0.000 1.086 61 W CA 0.088 57.553 57.345 0.200 0.000 1.236 61 W CB 1.703 31.227 29.460 0.106 0.000 1.381 61 W HN 0.566 nan 8.180 nan 0.000 0.472 62 Y N 1.873 122.388 120.300 0.359 0.000 2.409 62 Y HA 0.382 4.932 4.550 0.000 0.000 0.343 62 Y C 0.040 176.054 175.900 0.190 0.000 0.973 62 Y CA -1.450 56.766 58.100 0.194 0.000 1.064 62 Y CB 2.154 40.663 38.460 0.082 0.000 1.207 62 Y HN 0.388 nan 8.280 nan 0.000 0.452 63 Q N 2.336 122.223 119.800 0.145 0.000 2.293 63 Q HA 0.491 4.831 4.340 0.000 0.000 0.261 63 Q C -1.279 174.679 176.000 -0.069 0.000 0.960 63 Q CA -0.965 54.769 55.803 -0.116 0.000 0.882 63 Q CB 2.229 30.738 28.738 -0.383 0.000 1.275 63 Q HN 0.689 nan 8.270 nan 0.000 0.445 64 Q N 3.140 122.898 119.800 -0.069 0.000 2.339 64 Q HA 0.314 4.654 4.340 0.000 0.000 0.268 64 Q C -1.234 174.730 176.000 -0.060 0.000 1.027 64 Q CA -0.574 55.219 55.803 -0.017 0.000 0.759 64 Q CB 1.277 30.060 28.738 0.075 0.000 1.244 64 Q HN 0.635 nan 8.270 nan 0.000 0.464 65 K N 4.066 124.432 120.400 -0.057 0.000 2.154 65 K HA 0.373 4.693 4.320 0.000 0.000 0.264 65 K C -2.225 174.366 176.600 -0.015 0.000 1.008 65 K CA -1.680 54.583 56.287 -0.039 0.000 0.937 65 K CB 0.506 32.989 32.500 -0.028 0.000 1.002 65 K HN 0.481 nan 8.250 nan 0.000 0.469 66 P HA -0.119 nan 4.420 nan 0.000 0.267 66 P C 0.271 177.570 177.300 -0.001 0.000 1.195 66 P CA 0.496 63.598 63.100 0.004 0.000 0.773 66 P CB 0.186 31.893 31.700 0.012 0.000 0.837 67 G N 0.747 109.547 108.800 -0.001 0.000 2.366 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.299 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.299 67 G C -0.143 174.751 174.900 -0.010 0.000 1.020 67 G CA 0.417 45.514 45.100 -0.005 0.000 1.026 67 G HN 0.714 nan 8.290 nan 0.000 0.512 68 Q N -1.548 118.242 119.800 -0.016 0.000 2.756 68 Q HA 0.525 4.866 4.340 0.000 0.000 0.295 68 Q C -0.071 175.909 176.000 -0.034 0.000 0.903 68 Q CA -0.555 55.235 55.803 -0.021 0.000 0.768 68 Q CB 0.936 29.663 28.738 -0.017 0.000 1.472 68 Q HN 0.295 nan 8.270 nan 0.000 0.416 69 S N 1.141 116.819 115.700 -0.036 0.000 2.641 69 S HA 0.488 4.958 4.470 0.000 0.000 0.261 69 S C -2.312 172.262 174.600 -0.042 0.000 1.257 69 S CA -0.742 57.426 58.200 -0.054 0.000 0.983 69 S CB 0.183 63.359 63.200 -0.041 0.000 0.990 69 S HN 0.326 nan 8.310 nan 0.000 0.572 70 P HA 0.414 nan 4.420 nan 0.000 0.278 70 P C -1.184 176.163 177.300 0.079 0.000 1.266 70 P CA -0.658 62.458 63.100 0.026 0.000 0.807 70 P CB 0.463 32.177 31.700 0.023 0.000 1.094 71 K N 0.457 120.907 120.400 0.084 0.000 2.378 71 K HA 0.478 4.798 4.320 0.000 0.000 0.252 71 K C -0.942 175.604 176.600 -0.091 0.000 0.931 71 K CA -1.080 55.218 56.287 0.018 0.000 0.794 71 K CB 1.569 34.054 32.500 -0.026 0.000 1.181 71 K HN 0.225 nan 8.250 nan 0.000 0.425 72 L N 3.599 124.665 121.223 -0.262 0.000 2.534 72 L HA 0.028 4.368 4.340 0.000 0.000 0.271 72 L C 0.264 176.973 176.870 -0.269 0.000 1.178 72 L CA 0.321 54.811 54.840 -0.583 0.000 0.907 72 L CB 0.227 41.984 42.059 -0.503 0.000 1.164 72 L HN 0.817 nan 8.230 nan 0.000 0.482 73 L N 5.655 126.740 121.223 -0.230 0.000 2.262 73 L HA 0.439 4.779 4.340 0.000 0.000 0.197 73 L C 0.293 177.108 176.870 -0.092 0.000 1.073 73 L CA 0.767 55.510 54.840 -0.162 0.000 0.800 73 L CB 0.290 42.239 42.059 -0.184 0.000 0.987 73 L HN 0.591 nan 8.230 nan 0.000 0.470 74 I N -0.940 119.631 120.570 0.002 0.000 2.619 74 I HA 0.239 4.409 4.170 0.000 0.000 0.292 74 I C -1.395 174.767 176.117 0.076 0.000 1.100 74 I CA -0.958 60.353 61.300 0.019 0.000 1.043 74 I CB 2.023 40.111 38.000 0.147 0.000 1.239 74 I HN -0.005 nan 8.210 nan 0.000 0.420 75 Y N 2.731 123.029 120.300 -0.003 0.000 2.587 75 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 75 Y C -0.368 175.600 175.900 0.114 0.000 1.065 75 Y CA -1.507 56.556 58.100 -0.061 0.000 1.126 75 Y CB 0.596 38.871 38.460 -0.307 0.000 1.279 75 Y HN 0.593 nan 8.280 nan 0.000 0.489 76 W N 1.097 122.557 121.300 0.266 0.000 4.973 76 W HA -0.346 4.314 4.660 0.000 0.000 0.350 76 W C 1.243 177.831 176.519 0.115 0.000 1.280 76 W CA 2.155 59.576 57.345 0.127 0.000 0.854 76 W CB -1.950 27.560 29.460 0.083 0.000 2.367 76 W HN 1.438 nan 8.180 nan 0.000 1.511 77 A N -2.879 120.152 122.820 0.351 0.000 2.621 77 A HA -0.444 3.876 4.320 0.000 0.000 0.235 77 A C 1.891 179.667 177.584 0.320 0.000 0.477 77 A CA 3.142 55.424 52.037 0.408 0.000 1.115 77 A CB -1.802 17.535 19.000 0.561 0.000 1.400 77 A HN 0.482 nan 8.150 nan 0.000 0.691 78 S N -0.999 114.832 115.700 0.218 0.000 2.338 78 S HA 0.256 4.726 4.470 0.000 0.000 0.197 78 S C 1.184 175.793 174.600 0.015 0.000 0.990 78 S CA 1.097 59.368 58.200 0.117 0.000 0.920 78 S CB -0.342 62.915 63.200 0.096 0.000 0.903 78 S HN 1.761 nan 8.310 nan 0.000 0.542 79 T N 3.891 118.424 114.554 -0.034 0.000 2.849 79 T HA 0.020 4.370 4.350 0.000 0.000 0.289 79 T C 0.247 174.697 174.700 -0.417 0.000 1.010 79 T CA 0.088 62.070 62.100 -0.198 0.000 1.161 79 T CB -0.130 68.624 68.868 -0.189 0.000 0.989 79 T HN 0.156 nan 8.240 nan 0.000 0.523 80 R N 2.299 122.661 120.500 -0.230 0.000 2.919 80 R HA 0.210 4.550 4.340 0.000 0.000 0.284 80 R C 0.776 176.931 176.300 -0.242 0.000 1.104 80 R CA -0.509 55.484 56.100 -0.178 0.000 1.207 80 R CB 0.306 30.579 30.300 -0.045 0.000 1.162 80 R HN 0.736 nan 8.270 nan 0.000 0.561 81 E N 0.028 120.185 120.200 -0.073 0.000 2.232 81 E HA 0.143 4.493 4.350 0.000 0.000 0.264 81 E C -0.841 175.795 176.600 0.061 0.000 0.973 81 E CA -0.392 56.047 56.400 0.065 0.000 0.849 81 E CB 1.764 31.500 29.700 0.061 0.000 1.198 81 E HN 0.335 nan 8.360 nan 0.000 0.407 82 S N 0.306 116.057 115.700 0.085 0.000 2.465 82 S HA 0.323 4.793 4.470 0.000 0.000 0.307 82 S C 0.577 175.200 174.600 0.039 0.000 1.187 82 S CA 0.866 59.100 58.200 0.057 0.000 1.141 82 S CB -0.299 62.932 63.200 0.051 0.000 1.108 82 S HN 0.689 nan 8.310 nan 0.000 0.525 83 G N 2.377 111.201 108.800 0.040 0.000 2.173 83 G HA2 -0.176 3.784 3.960 0.000 0.000 0.174 83 G HA3 -0.176 3.784 3.960 0.000 0.000 0.174 83 G C -0.275 174.657 174.900 0.053 0.000 1.025 83 G CA -0.485 44.639 45.100 0.040 0.000 0.706 83 G HN 0.652 nan 8.290 nan 0.000 0.499 84 V N 1.424 121.375 119.914 0.061 0.000 2.378 84 V HA 0.468 4.588 4.120 0.000 0.000 0.288 84 V C -1.354 174.832 176.094 0.153 0.000 1.016 84 V CA -1.656 60.704 62.300 0.099 0.000 0.840 84 V CB 1.662 33.512 31.823 0.044 0.000 0.994 84 V HN 0.177 nan 8.190 nan 0.000 0.431 85 P HA -0.048 nan 4.420 nan 0.000 0.269 85 P C 0.784 178.149 177.300 0.108 0.000 1.200 85 P CA 0.241 63.427 63.100 0.143 0.000 0.779 85 P CB 0.638 32.415 31.700 0.128 0.000 0.841 86 D N 1.421 121.831 120.400 0.016 0.000 2.117 86 D HA -0.152 4.488 4.640 0.000 0.000 0.197 86 D C 1.942 178.206 176.300 -0.059 0.000 0.987 86 D CA 1.097 55.091 54.000 -0.010 0.000 0.829 86 D CB 0.064 40.847 40.800 -0.028 0.000 0.961 86 D HN 0.458 nan 8.370 nan 0.000 0.460 87 R N 0.708 121.107 120.500 -0.169 0.000 2.133 87 R HA -0.179 4.161 4.340 0.000 0.000 0.245 87 R C 1.064 177.175 176.300 -0.315 0.000 1.137 87 R CA 0.727 56.642 56.100 -0.308 0.000 0.947 87 R CB -1.493 28.514 30.300 -0.488 0.000 0.865 87 R HN 0.122 nan 8.270 nan 0.000 0.437 88 F N 2.154 122.058 119.950 -0.078 0.000 2.563 88 F HA 0.115 4.642 4.527 0.000 0.000 0.363 88 F C 0.346 176.083 175.800 -0.106 0.000 1.123 88 F CA 0.309 58.239 58.000 -0.117 0.000 1.307 88 F CB 0.778 39.717 39.000 -0.102 0.000 1.115 88 F HN 0.003 nan 8.300 nan 0.000 0.592 89 T N 1.178 115.763 114.554 0.050 0.000 3.634 89 T HA 0.323 4.673 4.350 0.000 0.000 0.319 89 T C -0.007 174.678 174.700 -0.025 0.000 0.773 89 T CA -0.917 61.187 62.100 0.007 0.000 1.085 89 T CB 0.396 69.256 68.868 -0.014 0.000 1.025 89 T HN 0.951 nan 8.240 nan 0.000 0.483 90 G N 1.956 110.751 108.800 -0.008 0.000 2.554 90 G HA2 0.528 4.488 3.960 0.000 0.000 0.238 90 G HA3 0.528 4.488 3.960 0.000 0.000 0.238 90 G C 0.050 175.020 174.900 0.116 0.000 1.259 90 G CA 0.008 45.141 45.100 0.054 0.000 0.843 90 G HN 1.082 nan 8.290 nan 0.000 0.582 91 S N -0.621 115.179 115.700 0.168 0.000 2.656 91 S HA 0.923 5.393 4.470 0.000 0.000 0.273 91 S C -0.117 174.549 174.600 0.109 0.000 1.168 91 S CA 0.109 58.376 58.200 0.111 0.000 0.817 91 S CB 1.561 64.787 63.200 0.042 0.000 1.146 91 S HN 2.615 nan 8.310 nan 0.000 0.475 92 G N -0.320 108.465 108.800 -0.025 0.000 2.555 92 G HA2 0.384 4.345 3.960 0.000 0.000 0.686 92 G HA3 0.384 4.345 3.960 0.000 0.000 0.686 92 G C -0.626 174.019 174.900 -0.424 0.000 1.275 92 G CA -0.234 44.739 45.100 -0.212 0.000 0.871 92 G HN 1.815 nan 8.290 nan 0.000 0.603 93 S N -0.034 115.312 115.700 -0.590 0.000 2.649 93 S HA 0.738 5.208 4.470 0.000 0.000 0.274 93 S C 1.019 175.375 174.600 -0.407 0.000 1.176 93 S CA 1.401 59.329 58.200 -0.455 0.000 0.988 93 S CB 0.768 63.858 63.200 -0.184 0.000 1.071 93 S HN 2.891 nan 8.310 nan 0.000 0.478 94 G N 3.501 112.147 108.800 -0.258 0.000 5.045 94 G HA2 -0.291 3.669 3.960 0.000 0.000 0.229 94 G HA3 -0.291 3.669 3.960 0.000 0.000 0.229 94 G C 0.520 175.501 174.900 0.135 0.000 1.440 94 G CA 1.058 46.161 45.100 0.004 0.000 0.936 94 G HN 1.791 nan 8.290 nan 0.000 0.690 95 T N -2.329 112.226 114.554 0.002 0.000 3.460 95 T HA 0.570 4.920 4.350 0.000 0.000 0.304 95 T C -0.504 174.245 174.700 0.083 0.000 0.991 95 T CA 0.685 62.867 62.100 0.137 0.000 0.975 95 T CB 1.001 69.909 68.868 0.068 0.000 1.196 95 T HN 0.363 nan 8.240 nan 0.000 0.490 96 D N 0.823 121.137 120.400 -0.144 0.000 2.752 96 D HA 0.372 5.012 4.640 0.000 0.000 0.242 96 D C -1.347 174.828 176.300 -0.208 0.000 1.295 96 D CA -0.269 53.674 54.000 -0.095 0.000 0.846 96 D CB 0.295 41.030 40.800 -0.108 0.000 1.454 96 D HN 0.212 nan 8.370 nan 0.000 0.535 97 F N 0.303 120.343 119.950 0.151 0.000 2.422 97 F HA 0.641 5.169 4.527 0.000 0.000 0.333 97 F C 0.860 176.880 175.800 0.366 0.000 1.095 97 F CA -0.585 57.566 58.000 0.251 0.000 1.038 97 F CB 2.016 41.166 39.000 0.250 0.000 1.156 97 F HN -0.173 nan 8.300 nan 0.000 0.483 98 T N 4.206 119.051 114.554 0.486 0.000 3.089 98 T HA 0.289 4.639 4.350 0.000 0.000 0.340 98 T C -0.936 173.780 174.700 0.028 0.000 1.008 98 T CA -0.434 61.822 62.100 0.260 0.000 1.096 98 T CB 0.630 69.568 68.868 0.117 0.000 1.024 98 T HN 0.432 nan 8.240 nan 0.000 0.477 99 L N 3.778 124.789 121.223 -0.352 0.000 2.397 99 L HA 0.749 5.089 4.340 0.000 0.000 0.271 99 L C 0.285 176.907 176.870 -0.414 0.000 1.148 99 L CA 0.648 55.027 54.840 -0.768 0.000 0.825 99 L CB 0.980 41.952 42.059 -1.813 0.000 1.117 99 L HN 0.642 nan 8.230 nan 0.000 0.456 100 T N 5.389 119.774 114.554 -0.282 0.000 2.971 100 T HA 0.603 4.953 4.350 0.000 0.000 0.304 100 T C -0.808 173.795 174.700 -0.162 0.000 1.038 100 T CA -0.594 61.392 62.100 -0.190 0.000 1.007 100 T CB 0.457 69.250 68.868 -0.124 0.000 1.055 100 T HN 0.490 nan 8.240 nan 0.000 0.451 101 I N 3.999 124.452 120.570 -0.196 0.000 2.441 101 I HA 0.541 4.711 4.170 0.000 0.000 0.295 101 I C 0.554 176.535 176.117 -0.226 0.000 0.994 101 I CA -0.907 60.227 61.300 -0.278 0.000 1.144 101 I CB 2.268 40.087 38.000 -0.301 0.000 1.314 101 I HN 0.787 nan 8.210 nan 0.000 0.445 102 S N 2.165 117.718 115.700 -0.245 0.000 2.766 102 S HA 0.459 4.929 4.470 0.000 0.000 0.307 102 S C 0.586 175.066 174.600 -0.200 0.000 1.121 102 S CA -0.755 57.337 58.200 -0.180 0.000 0.980 102 S CB 1.546 64.665 63.200 -0.135 0.000 1.159 102 S HN 0.674 nan 8.310 nan 0.000 0.546 103 S N -0.686 114.930 115.700 -0.139 0.000 3.319 103 S HA -0.149 4.322 4.470 0.000 0.000 0.319 103 S C 0.303 174.831 174.600 -0.119 0.000 1.236 103 S CA 0.528 58.656 58.200 -0.120 0.000 0.964 103 S CB -1.827 61.299 63.200 -0.123 0.000 1.040 103 S HN 1.029 nan 8.310 nan 0.000 0.620 104 V N 2.190 122.030 119.914 -0.123 0.000 3.122 104 V HA -0.196 3.924 4.120 0.000 0.000 0.281 104 V C 1.162 177.225 176.094 -0.051 0.000 1.107 104 V CA 0.995 63.241 62.300 -0.089 0.000 1.241 104 V CB -0.191 31.597 31.823 -0.058 0.000 0.770 104 V HN 0.439 nan 8.190 nan 0.000 0.419 105 Q N 3.524 123.301 119.800 -0.039 0.000 2.535 105 Q HA 0.366 4.706 4.340 0.000 0.000 0.228 105 Q C 1.402 177.413 176.000 0.017 0.000 1.062 105 Q CA 0.467 56.266 55.803 -0.007 0.000 0.967 105 Q CB 0.719 29.464 28.738 0.012 0.000 1.273 105 Q HN 0.742 nan 8.270 nan 0.000 0.554 106 A N 1.226 124.054 122.820 0.013 0.000 1.970 106 A HA -0.088 4.232 4.320 0.000 0.000 0.216 106 A C 0.676 178.280 177.584 0.034 0.000 1.170 106 A CA 0.891 52.937 52.037 0.015 0.000 0.645 106 A CB 0.005 19.005 19.000 0.000 0.000 0.816 106 A HN 0.675 nan 8.150 nan 0.000 0.447 107 E N 0.781 121.006 120.200 0.042 0.000 2.422 107 E HA 0.187 4.537 4.350 0.000 0.000 0.267 107 E C -0.659 176.003 176.600 0.104 0.000 1.466 107 E CA 0.057 56.492 56.400 0.057 0.000 1.767 107 E CB 0.130 29.858 29.700 0.047 0.000 1.471 107 E HN 0.315 nan 8.360 nan 0.000 0.446 108 D N -0.198 120.278 120.400 0.127 0.000 2.539 108 D HA 0.096 4.736 4.640 0.000 0.000 0.232 108 D C -0.303 176.136 176.300 0.232 0.000 1.256 108 D CA -0.240 53.899 54.000 0.231 0.000 0.810 108 D CB 0.511 41.448 40.800 0.228 0.000 1.090 108 D HN 0.237 nan 8.370 nan 0.000 0.519 109 L N 1.376 122.677 121.223 0.129 0.000 2.410 109 L HA 0.469 4.809 4.340 0.000 0.000 0.273 109 L C -0.205 176.688 176.870 0.039 0.000 1.144 109 L CA 0.184 55.086 54.840 0.103 0.000 0.863 109 L CB 0.258 42.356 42.059 0.066 0.000 1.140 109 L HN 0.031 nan 8.230 nan 0.000 0.463 110 A N 3.699 126.519 122.820 -0.001 0.000 2.452 110 A HA 0.518 4.838 4.320 0.000 0.000 0.294 110 A C -1.625 175.843 177.584 -0.195 0.000 1.010 110 A CA -0.609 51.328 52.037 -0.167 0.000 0.613 110 A CB 0.771 19.543 19.000 -0.380 0.000 1.363 110 A HN 0.281 nan 8.150 nan 0.000 0.463 111 V N 0.937 120.718 119.914 -0.222 0.000 2.407 111 V HA 0.458 4.578 4.120 0.000 0.000 0.278 111 V C -1.072 174.833 176.094 -0.315 0.000 1.037 111 V CA -0.157 62.013 62.300 -0.217 0.000 0.900 111 V CB 0.572 32.246 31.823 -0.248 0.000 0.983 111 V HN 0.649 nan 8.190 nan 0.000 0.459 112 Y N 4.293 124.556 120.300 -0.062 0.000 2.335 112 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 112 Y C -0.124 175.833 175.900 0.094 0.000 0.987 112 Y CA -0.308 57.858 58.100 0.111 0.000 1.140 112 Y CB 0.856 39.401 38.460 0.142 0.000 1.173 112 Y HN 0.531 nan 8.280 nan 0.000 0.486 113 Y N 1.695 122.216 120.300 0.368 0.000 2.534 113 Y HA 0.608 5.158 4.550 0.000 0.000 0.329 113 Y C 0.148 176.174 175.900 0.210 0.000 1.154 113 Y CA -1.140 57.097 58.100 0.228 0.000 1.192 113 Y CB 1.444 39.913 38.460 0.016 0.000 1.275 113 Y HN 0.656 nan 8.280 nan 0.000 0.491 114 c N 0.970 119.634 118.600 0.106 0.000 2.547 114 c HA 0.726 5.296 4.570 0.000 0.000 0.313 114 c C -1.008 173.042 174.090 -0.067 0.000 1.191 114 c CA -1.364 54.753 56.329 -0.354 0.000 1.474 114 c CB 1.084 42.938 42.510 -1.094 0.000 2.081 114 c HN 0.864 nan 8.230 nan 0.000 0.476 115 K N 3.159 123.517 120.400 -0.070 0.000 2.358 115 K HA 0.505 4.825 4.320 0.000 0.000 0.260 115 K C -0.527 175.980 176.600 -0.154 0.000 0.956 115 K CA 0.047 56.267 56.287 -0.112 0.000 0.834 115 K CB 1.651 34.073 32.500 -0.130 0.000 1.102 115 K HN 0.996 nan 8.250 nan 0.000 0.431 116 Q N 1.751 121.453 119.800 -0.163 0.000 2.230 116 Q HA 0.277 4.617 4.340 0.000 0.000 0.248 116 Q C -0.047 175.976 176.000 0.037 0.000 0.915 116 Q CA -0.284 55.472 55.803 -0.077 0.000 0.900 116 Q CB 1.757 30.442 28.738 -0.088 0.000 1.229 116 Q HN 0.563 nan 8.270 nan 0.000 0.439 117 S N 0.770 116.551 115.700 0.135 0.000 2.780 117 S HA 0.032 4.502 4.470 0.000 0.000 0.248 117 S C 0.873 175.471 174.600 -0.004 0.000 1.036 117 S CA -0.315 57.969 58.200 0.140 0.000 1.061 117 S CB -0.567 62.821 63.200 0.312 0.000 1.037 117 S HN 0.669 nan 8.310 nan 0.000 0.584 118 Y N 3.022 123.273 120.300 -0.081 0.000 2.102 118 Y HA -0.064 4.486 4.550 0.000 0.000 0.280 118 Y C 0.587 176.380 175.900 -0.178 0.000 1.178 118 Y CA 2.177 60.173 58.100 -0.174 0.000 1.146 118 Y CB 0.009 38.441 38.460 -0.048 0.000 0.968 118 Y HN 0.480 nan 8.280 nan 0.000 0.504 119 N N 0.494 119.238 118.700 0.073 0.000 2.480 119 N HA 0.266 5.006 4.740 0.000 0.000 0.289 119 N C -0.987 174.474 175.510 -0.082 0.000 1.073 119 N CA 0.016 53.044 53.050 -0.037 0.000 0.885 119 N CB 0.831 39.399 38.487 0.135 0.000 1.421 119 N HN 0.476 nan 8.380 nan 0.000 0.503 120 L N 0.903 122.007 121.223 -0.197 0.000 7.603 120 L HA -0.344 3.996 4.340 0.000 0.000 0.092 120 L C -0.748 175.956 176.870 -0.277 0.000 1.252 120 L CA 0.859 55.546 54.840 -0.255 0.000 1.482 120 L CB -0.647 41.329 42.059 -0.138 0.000 2.830 120 L HN 0.619 nan 8.230 nan 0.000 1.159 121 Y N -0.423 119.768 120.300 -0.181 0.000 2.332 121 Y HA 0.479 5.029 4.550 0.000 0.000 0.326 121 Y C 0.071 175.741 175.900 -0.382 0.000 0.978 121 Y CA -0.402 57.514 58.100 -0.307 0.000 1.205 121 Y CB 1.947 40.206 38.460 -0.336 0.000 1.131 121 Y HN 0.473 nan 8.280 nan 0.000 0.462 122 T N 0.595 115.003 114.554 -0.243 0.000 2.879 122 T HA 0.566 4.916 4.350 0.000 0.000 0.290 122 T C -0.789 173.714 174.700 -0.327 0.000 0.993 122 T CA -0.612 61.336 62.100 -0.252 0.000 0.975 122 T CB 0.726 69.538 68.868 -0.095 0.000 0.981 122 T HN 0.265 nan 8.240 nan 0.000 0.439 123 F N 1.414 121.325 119.950 -0.064 0.000 2.370 123 F HA 0.642 5.169 4.527 0.000 0.000 0.319 123 F C 1.629 177.425 175.800 -0.007 0.000 1.129 123 F CA -0.384 57.571 58.000 -0.075 0.000 1.109 123 F CB 0.835 39.762 39.000 -0.123 0.000 1.262 123 F HN 0.926 nan 8.300 nan 0.000 0.534 124 G N -0.157 108.811 108.800 0.281 0.000 2.588 124 G HA2 0.386 4.346 3.960 0.000 0.000 0.281 124 G HA3 0.386 4.346 3.960 0.000 0.000 0.281 124 G C 0.876 175.918 174.900 0.238 0.000 1.236 124 G CA -0.238 44.975 45.100 0.187 0.000 0.969 124 G HN 0.838 nan 8.290 nan 0.000 0.504 125 G N -1.426 107.459 108.800 0.140 0.000 2.395 125 G HA2 0.457 4.417 3.960 0.000 0.000 0.214 125 G HA3 0.457 4.417 3.960 0.000 0.000 0.214 125 G C 0.862 175.752 174.900 -0.017 0.000 1.177 125 G CA 1.086 46.245 45.100 0.099 0.000 0.794 125 G HN 1.978 nan 8.290 nan 0.000 0.532 126 G N -2.477 106.267 108.800 -0.093 0.000 2.375 126 G HA2 0.362 4.322 3.960 0.000 0.000 0.663 126 G HA3 0.362 4.322 3.960 0.000 0.000 0.663 126 G C -0.920 173.931 174.900 -0.082 0.000 1.391 126 G CA -0.286 44.626 45.100 -0.313 0.000 0.949 126 G HN 0.586 nan 8.290 nan 0.000 0.646 127 T N 1.649 116.193 114.554 -0.017 0.000 2.864 127 T HA 0.482 4.832 4.350 0.000 0.000 0.299 127 T C 0.113 174.858 174.700 0.076 0.000 1.011 127 T CA -0.639 61.495 62.100 0.058 0.000 0.975 127 T CB 1.624 70.563 68.868 0.119 0.000 0.962 127 T HN 0.629 nan 8.240 nan 0.000 0.448 128 K N 2.781 123.201 120.400 0.034 0.000 2.298 128 K HA 0.371 4.691 4.320 0.000 0.000 0.280 128 K C -0.854 175.812 176.600 0.109 0.000 1.032 128 K CA -0.703 55.614 56.287 0.049 0.000 0.958 128 K CB 0.569 33.079 32.500 0.017 0.000 0.978 128 K HN 0.323 nan 8.250 nan 0.000 0.472 129 L N 5.994 127.310 121.223 0.156 0.000 2.387 129 L HA 0.178 4.518 4.340 0.000 0.000 0.259 129 L C -0.435 176.519 176.870 0.139 0.000 1.050 129 L CA -0.099 54.844 54.840 0.172 0.000 0.922 129 L CB 0.701 42.931 42.059 0.286 0.000 1.280 129 L HN 0.585 nan 8.230 nan 0.000 0.449 130 E N 3.628 123.906 120.200 0.129 0.000 2.345 130 E HA 0.380 4.730 4.350 0.000 0.000 0.259 130 E C -0.621 176.042 176.600 0.105 0.000 1.117 130 E CA -0.690 55.794 56.400 0.139 0.000 0.913 130 E CB 1.747 31.578 29.700 0.217 0.000 1.057 130 E HN 0.379 nan 8.360 nan 0.000 0.432 131 I N 1.578 122.186 120.570 0.064 0.000 2.354 131 I HA 0.175 4.345 4.170 0.000 0.000 0.292 131 I C 0.660 176.722 176.117 -0.092 0.000 0.989 131 I CA -0.876 60.421 61.300 -0.004 0.000 1.188 131 I CB 1.163 39.147 38.000 -0.028 0.000 1.342 131 I HN 0.253 nan 8.210 nan 0.000 0.457 135 D N 0.575 121.037 120.400 0.104 0.000 2.349 135 D HA 0.610 5.250 4.640 0.000 0.000 0.239 135 D C 0.603 177.029 176.300 0.210 0.000 1.315 135 D CA 1.464 55.624 54.000 0.266 0.000 0.937 135 D CB 0.618 41.546 40.800 0.213 0.000 1.133 135 D HN 1.422 nan 8.370 nan 0.000 0.489 136 A N -0.930 122.067 122.820 0.293 0.000 2.583 136 A HA 0.674 4.994 4.320 0.000 0.000 0.292 136 A C -1.579 176.222 177.584 0.362 0.000 1.045 136 A CA -0.389 51.801 52.037 0.255 0.000 0.672 136 A CB 0.720 19.845 19.000 0.208 0.000 1.283 136 A HN 0.595 nan 8.150 nan 0.000 0.419 137 A N 1.505 124.487 122.820 0.270 0.000 2.303 137 A HA 0.878 5.198 4.320 0.000 0.000 0.317 137 A C -2.615 175.089 177.584 0.199 0.000 1.149 137 A CA -1.723 50.483 52.037 0.281 0.000 0.822 137 A CB 0.179 19.283 19.000 0.173 0.000 1.131 137 A HN 0.563 nan 8.150 nan 0.000 0.493 138 P HA 0.206 nan 4.420 nan 0.000 0.281 138 P C -0.508 176.800 177.300 0.013 0.000 1.252 138 P CA 0.101 63.191 63.100 -0.016 0.000 0.778 138 P CB 0.663 32.111 31.700 -0.420 0.000 0.895 139 T N 2.599 117.192 114.554 0.064 0.000 2.992 139 T HA 0.211 4.561 4.350 0.000 0.000 0.299 139 T C 0.415 175.152 174.700 0.062 0.000 1.027 139 T CA -0.323 61.815 62.100 0.064 0.000 1.001 139 T CB -0.218 68.702 68.868 0.087 0.000 1.005 139 T HN 0.292 nan 8.240 nan 0.000 0.599 140 V N 3.564 123.491 119.914 0.022 0.000 2.509 140 V HA 0.802 4.922 4.120 0.000 0.000 0.284 140 V C -0.267 175.859 176.094 0.053 0.000 1.047 140 V CA -0.411 61.898 62.300 0.016 0.000 0.952 140 V CB 1.311 33.094 31.823 -0.066 0.000 0.988 140 V HN 0.882 nan 8.190 nan 0.000 0.469 141 S N 6.704 122.476 115.700 0.119 0.000 2.614 141 S HA 0.593 5.063 4.470 0.000 0.000 0.275 141 S C -0.862 173.851 174.600 0.188 0.000 1.161 141 S CA -0.614 57.676 58.200 0.151 0.000 0.969 141 S CB 1.282 64.678 63.200 0.326 0.000 1.059 141 S HN 1.046 nan 8.310 nan 0.000 0.482 142 I N 2.639 123.199 120.570 -0.017 0.000 2.566 142 I HA 0.738 4.908 4.170 0.000 0.000 0.303 142 I C -1.667 174.300 176.117 -0.249 0.000 0.983 142 I CA -1.116 60.175 61.300 -0.014 0.000 1.235 142 I CB 0.905 38.900 38.000 -0.009 0.000 1.386 142 I HN 0.738 nan 8.210 nan 0.000 0.494 143 F N 6.633 126.410 119.950 -0.290 0.000 2.653 143 F HA 0.427 4.955 4.527 0.000 0.000 0.327 143 F C -2.247 173.257 175.800 -0.494 0.000 1.195 143 F CA -1.812 55.972 58.000 -0.360 0.000 0.993 143 F CB 1.426 40.284 39.000 -0.237 0.000 1.259 143 F HN 0.262 nan 8.300 nan 0.000 0.478 144 P HA 0.173 nan 4.420 nan 0.000 0.272 144 P C -2.690 174.493 177.300 -0.196 0.000 1.240 144 P CA -1.454 61.314 63.100 -0.553 0.000 0.791 144 P CB -0.012 31.384 31.700 -0.506 0.000 0.978 145 P HA 0.043 nan 4.420 nan 0.000 0.271 145 P C 0.180 177.400 177.300 -0.133 0.000 1.233 145 P CA 0.088 63.049 63.100 -0.232 0.000 0.764 145 P CB -0.151 31.267 31.700 -0.470 0.000 0.825 146 S N 1.893 117.542 115.700 -0.084 0.000 2.573 146 S HA -0.072 4.398 4.470 0.000 0.000 0.297 146 S C 1.754 176.336 174.600 -0.029 0.000 1.280 146 S CA 0.254 58.432 58.200 -0.037 0.000 1.061 146 S CB 0.201 63.388 63.200 -0.023 0.000 0.812 146 S HN 0.521 nan 8.310 nan 0.000 0.500 147 S N 2.476 118.174 115.700 -0.003 0.000 2.490 147 S HA -0.373 4.097 4.470 0.000 0.000 0.291 147 S C 1.764 176.365 174.600 0.002 0.000 1.182 147 S CA 2.441 60.647 58.200 0.010 0.000 1.215 147 S CB -0.962 62.247 63.200 0.016 0.000 1.176 147 S HN 0.993 nan 8.310 nan 0.000 0.440 148 E N 0.071 120.268 120.200 -0.005 0.000 2.140 148 E HA -0.069 4.281 4.350 0.000 0.000 0.191 148 E C 2.337 178.926 176.600 -0.017 0.000 0.973 148 E CA 0.758 57.154 56.400 -0.007 0.000 0.829 148 E CB -0.691 29.006 29.700 -0.005 0.000 0.781 148 E HN 0.772 nan 8.360 nan 0.000 0.466 149 Q N 1.358 121.138 119.800 -0.032 0.000 2.133 149 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 149 Q C 2.232 178.205 176.000 -0.045 0.000 0.991 149 Q CA 1.804 57.579 55.803 -0.046 0.000 0.867 149 Q CB -0.218 28.476 28.738 -0.073 0.000 0.911 149 Q HN 0.390 nan 8.270 nan 0.000 0.417 150 L N 0.004 121.200 121.223 -0.045 0.000 1.971 150 L HA -0.247 4.093 4.340 0.000 0.000 0.215 150 L C 2.652 179.521 176.870 -0.001 0.000 1.072 150 L CA 2.033 56.857 54.840 -0.026 0.000 0.758 150 L CB -1.153 40.905 42.059 -0.002 0.000 0.889 150 L HN 0.404 nan 8.230 nan 0.000 0.433 151 T N -2.967 111.590 114.554 0.005 0.000 2.802 151 T HA -0.189 4.161 4.350 0.000 0.000 0.269 151 T C 1.744 176.446 174.700 0.003 0.000 1.062 151 T CA 1.505 63.610 62.100 0.009 0.000 1.133 151 T CB -0.537 68.337 68.868 0.009 0.000 0.852 151 T HN 0.277 nan 8.240 nan 0.000 0.485 152 S N 0.597 116.293 115.700 -0.006 0.000 2.561 152 S HA 0.372 4.842 4.470 0.000 0.000 0.225 152 S C 1.941 176.536 174.600 -0.008 0.000 0.977 152 S CA 0.438 58.633 58.200 -0.008 0.000 0.926 152 S CB -0.290 62.901 63.200 -0.016 0.000 0.769 152 S HN 0.954 nan 8.310 nan 0.000 0.533 153 G N 0.526 109.323 108.800 -0.004 0.000 2.176 153 G HA2 -0.091 3.869 3.960 0.000 0.000 0.232 153 G HA3 -0.091 3.869 3.960 0.000 0.000 0.232 153 G C 0.158 175.054 174.900 -0.007 0.000 0.986 153 G CA -0.336 44.764 45.100 0.000 0.000 0.643 153 G HN 0.886 nan 8.290 nan 0.000 0.522 154 G N -0.994 107.792 108.800 -0.023 0.000 2.630 154 G HA2 0.973 4.933 3.960 0.000 0.000 0.296 154 G HA3 0.973 4.933 3.960 0.000 0.000 0.296 154 G C -0.629 174.224 174.900 -0.078 0.000 1.285 154 G CA 0.008 45.082 45.100 -0.042 0.000 0.958 154 G HN 1.744 nan 8.290 nan 0.000 0.479 155 A N 0.036 122.786 122.820 -0.117 0.000 2.480 155 A HA 0.706 5.026 4.320 0.000 0.000 0.289 155 A C -0.653 176.790 177.584 -0.236 0.000 1.044 155 A CA -0.449 51.454 52.037 -0.223 0.000 0.761 155 A CB 1.266 20.058 19.000 -0.345 0.000 1.289 155 A HN 0.966 nan 8.150 nan 0.000 0.401 156 S N 1.134 116.694 115.700 -0.234 0.000 2.552 156 S HA 0.557 5.027 4.470 0.000 0.000 0.314 156 S C -0.313 174.153 174.600 -0.224 0.000 1.099 156 S CA -0.530 57.540 58.200 -0.217 0.000 1.070 156 S CB 1.506 64.611 63.200 -0.159 0.000 0.998 156 S HN 0.741 nan 8.310 nan 0.000 0.474 157 V N 4.347 124.114 119.914 -0.245 0.000 2.432 157 V HA 0.510 4.630 4.120 0.000 0.000 0.275 157 V C 0.372 176.427 176.094 -0.065 0.000 1.043 157 V CA -0.577 61.645 62.300 -0.130 0.000 0.925 157 V CB 0.952 32.736 31.823 -0.066 0.000 0.985 157 V HN 0.729 nan 8.190 nan 0.000 0.466 158 V N 2.460 122.357 119.914 -0.027 0.000 3.019 158 V HA 0.956 5.076 4.120 0.000 0.000 0.317 158 V C -0.266 175.784 176.094 -0.072 0.000 1.094 158 V CA -0.888 61.345 62.300 -0.112 0.000 1.000 158 V CB 1.788 33.364 31.823 -0.411 0.000 1.060 158 V HN 1.217 nan 8.190 nan 0.000 0.443 159 c N 1.550 120.012 118.600 -0.230 0.000 2.931 159 c HA 0.764 5.334 4.570 0.000 0.000 0.370 159 c C -1.193 172.686 174.090 -0.351 0.000 1.071 159 c CA -0.666 55.504 56.329 -0.266 0.000 1.266 159 c CB 0.079 42.526 42.510 -0.104 0.000 1.691 159 c HN 0.800 nan 8.230 nan 0.000 0.511 160 F N 4.101 124.078 119.950 0.045 0.000 2.371 160 F HA 0.521 5.048 4.527 0.000 0.000 0.363 160 F C 0.592 176.388 175.800 -0.007 0.000 1.122 160 F CA -1.166 56.827 58.000 -0.012 0.000 1.129 160 F CB 1.118 40.091 39.000 -0.044 0.000 1.173 160 F HN 0.466 nan 8.300 nan 0.000 0.489 161 L N 5.254 126.546 121.223 0.115 0.000 2.358 161 L HA 0.288 4.628 4.340 0.000 0.000 0.274 161 L C -0.464 176.478 176.870 0.120 0.000 1.136 161 L CA -0.128 54.701 54.840 -0.018 0.000 0.970 161 L CB -0.518 41.413 42.059 -0.214 0.000 1.314 161 L HN 0.528 nan 8.230 nan 0.000 0.427 162 N N 2.578 121.382 118.700 0.173 0.000 2.466 162 N HA 0.242 4.982 4.740 0.000 0.000 0.294 162 N C -0.142 175.564 175.510 0.326 0.000 1.129 162 N CA -0.699 52.504 53.050 0.255 0.000 0.931 162 N CB 1.006 39.582 38.487 0.149 0.000 1.193 162 N HN 0.275 nan 8.380 nan 0.000 0.500 163 N N 0.003 118.889 118.700 0.310 0.000 2.573 163 N HA -0.202 4.538 4.740 0.000 0.000 0.280 163 N C -1.550 174.148 175.510 0.314 0.000 1.187 163 N CA 0.769 53.943 53.050 0.207 0.000 0.717 163 N CB -1.442 37.117 38.487 0.120 0.000 0.899 163 N HN 0.541 nan 8.380 nan 0.000 0.546 164 F N -1.301 118.690 119.950 0.068 0.000 2.619 164 F HA 0.761 5.288 4.527 0.000 0.000 0.308 164 F C -1.010 174.937 175.800 0.245 0.000 1.097 164 F CA -1.373 56.674 58.000 0.079 0.000 0.953 164 F CB 1.591 40.451 39.000 -0.233 0.000 1.287 164 F HN 0.063 nan 8.300 nan 0.000 0.446 165 Y N 2.552 123.047 120.300 0.326 0.000 2.479 165 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 165 Y C -3.101 173.073 175.900 0.457 0.000 1.055 165 Y CA -2.399 55.871 58.100 0.283 0.000 1.023 165 Y CB 2.907 41.391 38.460 0.040 0.000 1.287 165 Y HN 0.430 nan 8.280 nan 0.000 0.447 166 P HA 0.109 nan 4.420 nan 0.000 0.274 166 P C 0.282 177.625 177.300 0.071 0.000 1.237 166 P CA -0.358 62.318 63.100 -0.707 0.000 0.793 166 P CB 0.993 32.409 31.700 -0.473 0.000 0.977 167 K N 1.381 121.728 120.400 -0.088 0.000 2.074 167 K HA -0.177 4.144 4.320 0.000 0.000 0.209 167 K C -0.522 176.173 176.600 0.158 0.000 1.048 167 K CA 1.606 57.761 56.287 -0.220 0.000 0.926 167 K CB -1.095 30.927 32.500 -0.797 0.000 0.713 167 K HN 0.529 nan 8.250 nan 0.000 0.444 168 D N 1.436 121.896 120.400 0.100 0.000 2.389 168 D HA 0.021 4.661 4.640 0.000 0.000 0.278 168 D C 0.133 176.610 176.300 0.294 0.000 1.398 168 D CA 0.338 54.414 54.000 0.127 0.000 1.090 168 D CB -0.094 40.736 40.800 0.050 0.000 1.108 168 D HN 0.188 nan 8.370 nan 0.000 0.532 169 I N 1.419 122.172 120.570 0.305 0.000 3.133 169 I HA 0.463 4.633 4.170 0.000 0.000 0.311 169 I C -0.760 175.463 176.117 0.177 0.000 1.072 169 I CA -1.085 60.353 61.300 0.230 0.000 1.015 169 I CB 1.854 39.874 38.000 0.034 0.000 1.233 169 I HN 0.126 nan 8.210 nan 0.000 0.473 170 N N 2.687 121.452 118.700 0.109 0.000 2.572 170 N HA 0.348 5.088 4.740 0.000 0.000 0.287 170 N C -1.632 173.911 175.510 0.054 0.000 1.136 170 N CA -0.316 52.796 53.050 0.104 0.000 0.900 170 N CB 1.501 40.037 38.487 0.082 0.000 1.484 170 N HN 0.218 nan 8.380 nan 0.000 0.526 171 V N 2.718 122.676 119.914 0.074 0.000 2.743 171 V HA 0.586 4.706 4.120 0.000 0.000 0.301 171 V C -0.064 176.061 176.094 0.052 0.000 1.057 171 V CA -0.552 61.755 62.300 0.013 0.000 1.006 171 V CB 1.430 33.262 31.823 0.015 0.000 1.024 171 V HN 0.650 nan 8.190 nan 0.000 0.473 172 K N 2.169 122.560 120.400 -0.014 0.000 2.740 172 K HA 0.352 4.672 4.320 0.000 0.000 0.246 172 K C -1.603 175.013 176.600 0.027 0.000 1.021 172 K CA -0.545 55.774 56.287 0.053 0.000 1.021 172 K CB 0.683 33.203 32.500 0.034 0.000 1.233 172 K HN 0.502 nan 8.250 nan 0.000 0.497 173 W N 2.688 124.003 121.300 0.025 0.000 2.150 173 W HA 0.218 4.878 4.660 0.000 0.000 0.341 173 W C 0.215 176.754 176.519 0.033 0.000 1.276 173 W CA 0.181 57.548 57.345 0.037 0.000 1.238 173 W CB 0.811 30.297 29.460 0.043 0.000 1.128 173 W HN 0.303 nan 8.180 nan 0.000 0.581 174 K N 3.765 124.343 120.400 0.295 0.000 2.482 174 K HA 0.396 4.716 4.320 0.000 0.000 0.251 174 K C -1.108 175.605 176.600 0.188 0.000 0.936 174 K CA -0.921 55.464 56.287 0.164 0.000 0.791 174 K CB 1.985 34.513 32.500 0.046 0.000 1.213 174 K HN 0.167 nan 8.250 nan 0.000 0.428 175 I N 2.773 123.385 120.570 0.070 0.000 2.291 175 I HA 0.057 4.227 4.170 0.000 0.000 0.290 175 I C -0.504 175.422 176.117 -0.319 0.000 1.050 175 I CA -0.726 60.497 61.300 -0.127 0.000 1.245 175 I CB -0.066 37.835 38.000 -0.165 0.000 1.405 175 I HN 0.734 nan 8.210 nan 0.000 0.478 176 D N 4.669 124.881 120.400 -0.314 0.000 4.267 176 D HA -0.154 4.486 4.640 0.000 0.000 0.190 176 D C 1.215 177.413 176.300 -0.170 0.000 1.151 176 D CA 1.080 54.940 54.000 -0.234 0.000 0.948 176 D CB -0.850 39.809 40.800 -0.235 0.000 0.951 176 D HN 1.029 nan 8.370 nan 0.000 0.510 177 G N 1.612 110.349 108.800 -0.106 0.000 2.779 177 G HA2 -0.370 3.590 3.960 0.000 0.000 0.230 177 G HA3 -0.370 3.590 3.960 0.000 0.000 0.230 177 G C 0.646 175.512 174.900 -0.056 0.000 1.243 177 G CA 0.425 45.482 45.100 -0.071 0.000 0.769 177 G HN 1.028 nan 8.290 nan 0.000 0.516 178 S N 1.965 117.616 115.700 -0.082 0.000 2.548 178 S HA 0.472 4.942 4.470 0.000 0.000 0.277 178 S C 0.051 174.638 174.600 -0.023 0.000 1.315 178 S CA 0.039 58.205 58.200 -0.056 0.000 1.050 178 S CB 1.145 64.296 63.200 -0.082 0.000 0.918 178 S HN 0.525 nan 8.310 nan 0.000 0.497 179 E N 2.248 122.456 120.200 0.014 0.000 2.561 179 E HA 0.187 4.537 4.350 0.000 0.000 0.225 179 E C -0.468 176.174 176.600 0.070 0.000 1.035 179 E CA -0.737 55.698 56.400 0.058 0.000 0.904 179 E CB 0.381 30.114 29.700 0.056 0.000 1.291 179 E HN 0.459 nan 8.360 nan 0.000 0.444 180 R N 0.620 121.165 120.500 0.075 0.000 2.594 180 R HA 0.109 4.449 4.340 0.000 0.000 0.272 180 R C 0.722 177.071 176.300 0.082 0.000 1.074 180 R CA -0.312 55.827 56.100 0.065 0.000 1.105 180 R CB 0.919 31.250 30.300 0.050 0.000 1.008 180 R HN 0.211 nan 8.270 nan 0.000 0.472 181 Q N 1.210 121.045 119.800 0.059 0.000 2.389 181 Q HA 0.054 4.394 4.340 0.000 0.000 0.201 181 Q C -0.399 175.613 176.000 0.019 0.000 0.956 181 Q CA 0.560 56.399 55.803 0.061 0.000 0.871 181 Q CB 0.095 28.870 28.738 0.063 0.000 0.990 181 Q HN 0.869 nan 8.270 nan 0.000 0.554 182 N N -0.024 118.683 118.700 0.012 0.000 2.441 182 N HA 0.132 4.872 4.740 0.000 0.000 0.251 182 N C 0.918 176.405 175.510 -0.039 0.000 1.242 182 N CA 1.351 54.397 53.050 -0.005 0.000 0.898 182 N CB 0.348 38.837 38.487 0.004 0.000 1.100 182 N HN 0.406 nan 8.380 nan 0.000 0.443 183 G N -1.181 107.588 108.800 -0.052 0.000 2.213 183 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 183 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 183 G C -0.357 174.453 174.900 -0.149 0.000 0.991 183 G CA 0.170 45.216 45.100 -0.090 0.000 0.629 183 G HN 0.640 nan 8.290 nan 0.000 0.517 184 V N 1.419 121.244 119.914 -0.148 0.000 2.546 184 V HA 0.710 4.830 4.120 0.000 0.000 0.284 184 V C 0.283 176.322 176.094 -0.091 0.000 1.050 184 V CA -0.371 61.813 62.300 -0.195 0.000 0.981 184 V CB 1.574 33.289 31.823 -0.180 0.000 0.990 184 V HN 0.279 nan 8.190 nan 0.000 0.474 185 L N 5.017 126.179 121.223 -0.102 0.000 2.362 185 L HA 0.555 4.895 4.340 0.000 0.000 0.275 185 L C -0.219 176.611 176.870 -0.067 0.000 0.998 185 L CA 0.070 54.879 54.840 -0.053 0.000 0.820 185 L CB 1.957 43.979 42.059 -0.061 0.000 1.270 185 L HN 0.703 nan 8.230 nan 0.000 0.415 186 N N 0.757 119.414 118.700 -0.072 0.000 2.531 186 N HA 0.839 5.579 4.740 0.000 0.000 0.290 186 N C -1.333 173.950 175.510 -0.378 0.000 1.257 186 N CA -0.844 52.017 53.050 -0.316 0.000 0.863 186 N CB 1.956 40.135 38.487 -0.514 0.000 1.320 186 N HN 0.383 nan 8.380 nan 0.000 0.538 187 S N -0.418 114.830 115.700 -0.753 0.000 2.582 187 S HA 0.383 4.853 4.470 0.000 0.000 0.287 187 S C -2.116 172.230 174.600 -0.422 0.000 1.146 187 S CA -0.634 57.367 58.200 -0.332 0.000 0.941 187 S CB 0.394 63.529 63.200 -0.108 0.000 1.115 187 S HN 0.436 nan 8.310 nan 0.000 0.458 188 W N 3.621 124.964 121.300 0.072 0.000 2.587 188 W HA 0.366 5.026 4.660 0.000 0.000 0.324 188 W C 0.504 177.058 176.519 0.059 0.000 1.040 188 W CA -0.715 56.674 57.345 0.073 0.000 1.222 188 W CB 1.787 31.265 29.460 0.029 0.000 1.381 188 W HN 0.735 nan 8.180 nan 0.000 0.483 189 T N -1.060 113.658 114.554 0.273 0.000 2.849 189 T HA 0.221 4.571 4.350 0.000 0.000 0.284 189 T C 0.054 174.895 174.700 0.234 0.000 1.004 189 T CA -0.647 61.574 62.100 0.201 0.000 1.021 189 T CB 1.613 70.571 68.868 0.149 0.000 1.013 189 T HN 0.225 nan 8.240 nan 0.000 0.527 190 D N 0.753 121.268 120.400 0.190 0.000 2.329 190 D HA 0.123 4.763 4.640 0.000 0.000 0.246 190 D C 0.448 176.905 176.300 0.263 0.000 1.111 190 D CA -0.340 53.796 54.000 0.227 0.000 0.941 190 D CB 0.669 41.551 40.800 0.137 0.000 1.169 190 D HN 0.675 nan 8.370 nan 0.000 0.441 191 Q N 0.659 120.651 119.800 0.321 0.000 2.636 191 Q HA -0.172 4.168 4.340 0.000 0.000 0.384 191 Q C -0.609 175.372 176.000 -0.032 0.000 1.200 191 Q CA 0.835 56.629 55.803 -0.015 0.000 1.120 191 Q CB 0.365 29.101 28.738 -0.003 0.000 1.170 191 Q HN 0.275 nan 8.270 nan 0.000 0.445 192 D N -0.021 120.313 120.400 -0.109 0.000 2.339 192 D HA 0.059 4.699 4.640 0.000 0.000 0.245 192 D C 0.714 176.981 176.300 -0.055 0.000 1.115 192 D CA 0.640 54.602 54.000 -0.064 0.000 0.917 192 D CB 1.010 41.766 40.800 -0.073 0.000 1.192 192 D HN 0.549 nan 8.370 nan 0.000 0.428 193 S N 2.382 118.063 115.700 -0.033 0.000 2.414 193 S HA -0.076 4.394 4.470 0.000 0.000 0.227 193 S C 1.558 176.138 174.600 -0.034 0.000 1.022 193 S CA 0.695 58.879 58.200 -0.026 0.000 0.958 193 S CB 0.090 63.282 63.200 -0.015 0.000 0.797 193 S HN 0.444 nan 8.310 nan 0.000 0.493 194 K N 1.047 121.425 120.400 -0.036 0.000 2.216 194 K HA 0.089 4.409 4.320 0.000 0.000 0.207 194 K C 1.830 178.400 176.600 -0.049 0.000 1.041 194 K CA 0.955 57.220 56.287 -0.037 0.000 0.966 194 K CB -0.162 32.321 32.500 -0.028 0.000 0.955 194 K HN 0.391 nan 8.250 nan 0.000 0.468 195 D N -0.268 120.100 120.400 -0.052 0.000 2.269 195 D HA -0.070 4.570 4.640 0.000 0.000 0.208 195 D C -0.115 176.124 176.300 -0.101 0.000 0.963 195 D CA 0.959 54.923 54.000 -0.061 0.000 0.864 195 D CB 0.178 40.952 40.800 -0.044 0.000 0.936 195 D HN 0.116 nan 8.370 nan 0.000 0.505 196 S N -0.950 114.678 115.700 -0.120 0.000 3.587 196 S HA -0.206 4.264 4.470 0.000 0.000 0.337 196 S C 0.326 174.751 174.600 -0.292 0.000 1.119 196 S CA 0.974 59.069 58.200 -0.176 0.000 0.976 196 S CB -2.708 60.396 63.200 -0.160 0.000 0.922 196 S HN 0.847 nan 8.310 nan 0.000 0.503 197 T N -2.186 112.183 114.554 -0.308 0.000 2.831 197 T HA 0.776 5.127 4.350 0.000 0.000 0.287 197 T C -0.624 173.757 174.700 -0.532 0.000 1.070 197 T CA -0.909 60.905 62.100 -0.476 0.000 1.010 197 T CB 1.176 69.923 68.868 -0.201 0.000 1.264 197 T HN 0.076 nan 8.240 nan 0.000 0.532 198 Y N -0.180 119.949 120.300 -0.286 0.000 2.488 198 Y HA 0.753 5.303 4.550 0.000 0.000 0.325 198 Y C 0.605 176.300 175.900 -0.342 0.000 1.204 198 Y CA -0.988 56.873 58.100 -0.398 0.000 1.229 198 Y CB 1.883 39.964 38.460 -0.632 0.000 1.274 198 Y HN 0.768 nan 8.280 nan 0.000 0.493 199 S N 2.487 118.294 115.700 0.178 0.000 2.540 199 S HA 0.622 5.092 4.470 0.000 0.000 0.275 199 S C -1.302 173.511 174.600 0.355 0.000 1.123 199 S CA -0.892 57.542 58.200 0.389 0.000 0.907 199 S CB 1.727 65.045 63.200 0.197 0.000 1.081 199 S HN 0.645 nan 8.310 nan 0.000 0.476 200 M N 3.144 122.945 119.600 0.334 0.000 2.393 200 M HA 0.530 5.010 4.480 0.000 0.000 0.299 200 M C -0.949 175.332 176.300 -0.032 0.000 1.103 200 M CA -0.436 54.857 55.300 -0.012 0.000 0.910 200 M CB 1.935 34.432 32.600 -0.170 0.000 1.659 200 M HN 0.798 nan 8.290 nan 0.000 0.445 201 S N 2.593 118.237 115.700 -0.094 0.000 2.638 201 S HA 0.789 5.259 4.470 0.000 0.000 0.298 201 S C -0.693 173.817 174.600 -0.149 0.000 1.111 201 S CA -0.621 57.582 58.200 0.004 0.000 1.027 201 S CB 1.962 65.297 63.200 0.224 0.000 1.064 201 S HN 0.703 nan 8.310 nan 0.000 0.525 202 S N 0.298 115.956 115.700 -0.071 0.000 2.575 202 S HA 0.668 5.138 4.470 0.000 0.000 0.278 202 S C -1.464 173.201 174.600 0.108 0.000 1.139 202 S CA -0.494 57.729 58.200 0.039 0.000 0.954 202 S CB 1.514 64.846 63.200 0.219 0.000 1.054 202 S HN 0.826 nan 8.310 nan 0.000 0.483 203 T N 4.615 119.149 114.554 -0.034 0.000 3.008 203 T HA 0.324 4.674 4.350 0.000 0.000 0.328 203 T C -0.607 173.853 174.700 -0.401 0.000 1.020 203 T CA -0.350 61.643 62.100 -0.179 0.000 1.043 203 T CB 0.584 69.363 68.868 -0.149 0.000 1.010 203 T HN 0.633 nan 8.240 nan 0.000 0.466 204 L N 3.499 124.215 121.223 -0.845 0.000 2.361 204 L HA 0.500 4.840 4.340 0.000 0.000 0.278 204 L C 0.074 176.640 176.870 -0.506 0.000 1.113 204 L CA 0.323 54.641 54.840 -0.869 0.000 0.849 204 L CB 0.652 41.838 42.059 -1.455 0.000 1.155 204 L HN 0.486 nan 8.230 nan 0.000 0.452 205 T N 6.064 120.426 114.554 -0.321 0.000 2.807 205 T HA 0.649 4.999 4.350 0.000 0.000 0.279 205 T C -0.674 173.940 174.700 -0.143 0.000 0.993 205 T CA -0.421 61.550 62.100 -0.215 0.000 0.970 205 T CB 0.698 69.468 68.868 -0.163 0.000 0.950 205 T HN 0.466 nan 8.240 nan 0.000 0.441 206 L N 2.860 124.018 121.223 -0.109 0.000 2.409 206 L HA 0.526 4.866 4.340 0.000 0.000 0.262 206 L C 0.524 177.387 176.870 -0.012 0.000 0.992 206 L CA -1.308 53.514 54.840 -0.030 0.000 0.817 206 L CB 2.410 44.497 42.059 0.047 0.000 1.350 206 L HN 0.683 nan 8.230 nan 0.000 0.411 207 T N -0.899 113.664 114.554 0.015 0.000 2.829 207 T HA 0.025 4.375 4.350 0.000 0.000 0.293 207 T C 1.096 175.840 174.700 0.074 0.000 0.970 207 T CA 0.004 62.120 62.100 0.026 0.000 1.168 207 T CB 0.642 69.525 68.868 0.025 0.000 0.911 207 T HN 0.777 nan 8.240 nan 0.000 0.535 208 K N 3.035 123.475 120.400 0.067 0.000 2.081 208 K HA -0.339 3.981 4.320 0.000 0.000 0.222 208 K C 1.439 178.137 176.600 0.165 0.000 1.055 208 K CA 2.745 59.111 56.287 0.131 0.000 0.954 208 K CB -0.463 32.084 32.500 0.080 0.000 0.732 208 K HN 0.804 nan 8.250 nan 0.000 0.458 209 D N 0.319 120.776 120.400 0.094 0.000 2.204 209 D HA -0.213 4.427 4.640 0.000 0.000 0.189 209 D C 1.800 178.145 176.300 0.075 0.000 1.006 209 D CA 1.880 55.921 54.000 0.068 0.000 0.855 209 D CB -0.280 40.545 40.800 0.041 0.000 0.946 209 D HN 0.501 nan 8.370 nan 0.000 0.448 210 E N -1.205 119.051 120.200 0.092 0.000 2.358 210 E HA -0.135 4.215 4.350 0.000 0.000 0.195 210 E C 1.863 178.569 176.600 0.176 0.000 1.010 210 E CA -0.006 56.453 56.400 0.099 0.000 0.856 210 E CB -0.058 29.696 29.700 0.090 0.000 0.795 210 E HN 0.383 nan 8.360 nan 0.000 0.504 211 Y N 2.176 122.532 120.300 0.093 0.000 2.181 211 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 211 Y C 1.539 177.562 175.900 0.206 0.000 1.146 211 Y CA 1.676 59.876 58.100 0.166 0.000 1.164 211 Y CB 0.070 38.594 38.460 0.105 0.000 0.982 211 Y HN -0.095 nan 8.280 nan 0.000 0.515 212 E N -0.198 119.990 120.200 -0.020 0.000 2.502 212 E HA -0.019 4.331 4.350 0.000 0.000 0.194 212 E C 2.100 178.615 176.600 -0.141 0.000 1.062 212 E CA 0.076 56.393 56.400 -0.139 0.000 0.867 212 E CB -0.121 29.561 29.700 -0.031 0.000 0.888 212 E HN 0.375 nan 8.360 nan 0.000 0.510 213 R N 0.321 120.749 120.500 -0.119 0.000 2.103 213 R HA -0.143 4.197 4.340 0.000 0.000 0.242 213 R C 0.508 176.534 176.300 -0.456 0.000 1.142 213 R CA 1.297 57.245 56.100 -0.254 0.000 0.960 213 R CB 0.082 30.253 30.300 -0.216 0.000 0.858 213 R HN 0.225 nan 8.270 nan 0.000 0.439 214 H N -2.585 116.376 119.070 -0.181 0.000 2.995 214 H HA 0.156 4.712 4.556 0.000 0.000 0.305 214 H C 0.089 175.168 175.328 -0.414 0.000 1.510 214 H CA -0.394 55.483 56.048 -0.285 0.000 1.376 214 H CB 1.474 31.038 29.762 -0.331 0.000 1.918 214 H HN 0.057 nan 8.280 nan 0.000 0.709 215 N N -0.818 117.706 118.700 -0.293 0.000 2.677 215 N HA -0.055 4.686 4.740 0.000 0.000 0.242 215 N C -0.203 174.974 175.510 -0.555 0.000 1.044 215 N CA 0.181 53.015 53.050 -0.360 0.000 0.934 215 N CB 0.513 38.878 38.487 -0.202 0.000 1.595 215 N HN 0.255 nan 8.380 nan 0.000 0.459 216 S N -0.239 115.150 115.700 -0.519 0.000 2.475 216 S HA 0.413 4.883 4.470 0.000 0.000 0.281 216 S C -1.571 172.660 174.600 -0.615 0.000 1.198 216 S CA -0.416 57.498 58.200 -0.476 0.000 1.063 216 S CB -0.159 62.878 63.200 -0.272 0.000 0.972 216 S HN 0.254 nan 8.310 nan 0.000 0.486 217 Y N 1.868 121.949 120.300 -0.365 0.000 2.446 217 Y HA 0.639 5.189 4.550 0.000 0.000 0.345 217 Y C 0.557 176.424 175.900 -0.055 0.000 0.984 217 Y CA -0.672 57.329 58.100 -0.165 0.000 1.058 217 Y CB 2.368 40.740 38.460 -0.147 0.000 1.220 217 Y HN 0.605 nan 8.280 nan 0.000 0.455 218 T N 1.890 116.566 114.554 0.204 0.000 3.012 218 T HA 0.597 4.947 4.350 0.000 0.000 0.330 218 T C -1.518 172.991 174.700 -0.317 0.000 1.321 218 T CA -0.599 61.490 62.100 -0.019 0.000 1.067 218 T CB 0.203 69.048 68.868 -0.039 0.000 1.235 218 T HN 0.966 nan 8.240 nan 0.000 0.479 219 c N 3.436 121.721 118.600 -0.525 0.000 2.507 219 c HA 0.956 5.526 4.570 0.000 0.000 0.319 219 c C -0.791 173.056 174.090 -0.406 0.000 1.208 219 c CA -0.683 55.169 56.329 -0.797 0.000 1.619 219 c CB 1.091 42.798 42.510 -1.339 0.000 2.230 219 c HN 0.962 nan 8.230 nan 0.000 0.492 220 E N 2.512 122.516 120.200 -0.327 0.000 2.255 220 E HA 0.549 4.899 4.350 0.000 0.000 0.256 220 E C -0.176 176.337 176.600 -0.145 0.000 0.887 220 E CA -0.407 55.884 56.400 -0.182 0.000 0.782 220 E CB 1.787 31.416 29.700 -0.117 0.000 1.214 220 E HN 1.029 nan 8.360 nan 0.000 0.417 221 A N 2.280 125.018 122.820 -0.137 0.000 2.455 221 A HA 0.331 4.651 4.320 0.000 0.000 0.244 221 A C 0.776 178.331 177.584 -0.049 0.000 1.099 221 A CA 0.368 52.336 52.037 -0.116 0.000 0.786 221 A CB 0.087 18.996 19.000 -0.150 0.000 1.051 221 A HN 0.764 nan 8.150 nan 0.000 0.508 222 T N -2.016 112.535 114.554 -0.005 0.000 4.242 222 T HA 0.216 4.566 4.350 0.000 0.000 0.288 222 T C -0.021 174.734 174.700 0.092 0.000 0.931 222 T CA -0.127 61.992 62.100 0.033 0.000 1.071 222 T CB -1.095 67.787 68.868 0.025 0.000 1.054 222 T HN 0.810 nan 8.240 nan 0.000 0.481 223 H N 1.690 120.743 119.070 -0.027 0.000 2.983 223 H HA 0.099 4.655 4.556 0.000 0.000 0.361 223 H C 0.511 175.860 175.328 0.035 0.000 1.145 223 H CA 0.216 56.273 56.048 0.014 0.000 1.404 223 H CB 0.726 30.494 29.762 0.011 0.000 1.356 223 H HN 0.160 nan 8.280 nan 0.000 0.612 224 K N 3.073 123.273 120.400 -0.333 0.000 3.216 224 K HA -0.003 4.317 4.320 0.000 0.000 0.277 224 K C 0.431 176.865 176.600 -0.276 0.000 1.246 224 K CA 0.310 56.447 56.287 -0.250 0.000 1.227 224 K CB -0.222 32.157 32.500 -0.203 0.000 1.487 224 K HN 0.698 nan 8.250 nan 0.000 0.341 225 T N -4.010 110.448 114.554 -0.161 0.000 3.182 225 T HA 0.083 4.433 4.350 0.000 0.000 0.244 225 T C 0.639 175.338 174.700 -0.002 0.000 0.981 225 T CA -0.184 61.887 62.100 -0.047 0.000 1.182 225 T CB 0.280 69.183 68.868 0.059 0.000 1.043 225 T HN 0.048 nan 8.240 nan 0.000 0.424 226 S N 2.698 118.408 115.700 0.017 0.000 2.640 226 S HA 0.465 4.935 4.470 0.000 0.000 0.320 226 S C -0.015 174.592 174.600 0.013 0.000 1.097 226 S CA -0.653 57.557 58.200 0.017 0.000 1.092 226 S CB 0.730 63.945 63.200 0.025 0.000 0.988 226 S HN 0.621 nan 8.310 nan 0.000 0.470 227 T N 2.029 116.586 114.554 0.005 0.000 4.280 227 T HA 0.339 4.689 4.350 0.000 0.000 0.245 227 T C 0.015 174.719 174.700 0.006 0.000 1.100 227 T CA -0.248 61.855 62.100 0.005 0.000 1.137 227 T CB -0.570 68.299 68.868 0.002 0.000 1.296 227 T HN 0.278 nan 8.240 nan 0.000 0.998 228 S N 2.988 118.693 115.700 0.008 0.000 2.614 228 S HA 0.410 4.880 4.470 0.000 0.000 0.259 228 S C -2.700 171.902 174.600 0.003 0.000 1.118 228 S CA -1.017 57.185 58.200 0.004 0.000 1.065 228 S CB 1.148 64.350 63.200 0.004 0.000 1.121 228 S HN 0.380 nan 8.310 nan 0.000 0.458 229 P HA 0.064 nan 4.420 nan 0.000 0.263 229 P C -0.667 176.620 177.300 -0.021 0.000 1.168 229 P CA 0.246 63.337 63.100 -0.015 0.000 0.759 229 P CB 0.185 31.871 31.700 -0.023 0.000 0.782 230 I N 3.385 123.936 120.570 -0.031 0.000 2.243 230 I HA 0.068 4.238 4.170 0.000 0.000 0.297 230 I C 0.812 176.891 176.117 -0.064 0.000 1.161 230 I CA -0.537 60.740 61.300 -0.038 0.000 1.298 230 I CB 0.290 38.270 38.000 -0.034 0.000 1.475 230 I HN 0.135 nan 8.210 nan 0.000 0.561 231 V N 7.129 127.009 119.914 -0.056 0.000 2.924 231 V HA 0.284 4.404 4.120 0.000 0.000 0.305 231 V C 0.081 176.139 176.094 -0.061 0.000 1.073 231 V CA 0.271 62.530 62.300 -0.069 0.000 1.098 231 V CB 1.216 33.007 31.823 -0.053 0.000 1.000 231 V HN 0.682 nan 8.190 nan 0.000 0.484 232 K N 4.384 124.742 120.400 -0.070 0.000 2.690 232 K HA 0.263 4.583 4.320 0.000 0.000 0.305 232 K C -1.363 175.224 176.600 -0.021 0.000 1.200 232 K CA -0.052 56.207 56.287 -0.046 0.000 1.071 232 K CB 1.352 33.818 32.500 -0.057 0.000 1.366 232 K HN 0.794 nan 8.250 nan 0.000 0.513 233 S N 3.705 119.417 115.700 0.019 0.000 2.532 233 S HA 0.835 5.305 4.470 0.000 0.000 0.301 233 S C -0.895 173.808 174.600 0.172 0.000 1.083 233 S CA -0.687 57.557 58.200 0.073 0.000 1.025 233 S CB 0.644 63.846 63.200 0.003 0.000 1.056 233 S HN 0.401 nan 8.310 nan 0.000 0.494 234 F N 2.343 122.319 119.950 0.044 0.000 2.603 234 F HA 0.867 5.394 4.527 0.000 0.000 0.317 234 F C -1.027 174.839 175.800 0.109 0.000 1.066 234 F CA -1.029 57.008 58.000 0.062 0.000 0.941 234 F CB 1.323 40.362 39.000 0.065 0.000 1.291 234 F HN 0.578 nan 8.300 nan 0.000 0.472 235 N N 1.136 119.722 118.700 -0.191 0.000 2.260 235 N HA 0.416 5.156 4.740 0.000 0.000 0.293 235 N C -0.031 175.417 175.510 -0.102 0.000 1.058 235 N CA -1.092 51.779 53.050 -0.299 0.000 0.824 235 N CB 2.059 40.428 38.487 -0.197 0.000 1.551 235 N HN 0.694 nan 8.380 nan 0.000 0.475 236 R N 1.472 121.886 120.500 -0.144 0.000 2.171 236 R HA -0.336 4.004 4.340 0.000 0.000 0.232 236 R C 1.116 177.459 176.300 0.072 0.000 1.116 236 R CA 2.593 58.701 56.100 0.014 0.000 0.901 236 R CB -0.930 29.295 30.300 -0.125 0.000 0.850 236 R HN 0.993 nan 8.270 nan 0.000 0.431 237 N N -0.074 118.632 118.700 0.010 0.000 1.234 237 N HA -0.384 4.356 4.740 0.000 0.000 0.107 237 N C 1.475 177.020 175.510 0.058 0.000 0.305 237 N CA 2.510 55.574 53.050 0.024 0.000 0.848 237 N CB -1.022 37.471 38.487 0.009 0.000 0.648 237 N HN 0.280 nan 8.380 nan 0.000 1.384 238 E N 1.195 121.440 120.200 0.076 0.000 2.204 238 E HA 0.095 4.445 4.350 0.000 0.000 0.194 238 E C 0.363 177.027 176.600 0.107 0.000 0.989 238 E CA 0.748 57.196 56.400 0.080 0.000 0.824 238 E CB 0.112 29.856 29.700 0.073 0.000 0.756 238 E HN 0.586 nan 8.360 nan 0.000 0.477 239 C N 0.000 119.397 119.300 0.161 0.000 2.653 239 C HA 0.000 4.460 4.460 0.000 0.000 0.325 239 C CA 0.000 59.141 59.018 0.204 0.000 1.963 239 C CB 0.000 27.887 27.740 0.246 0.000 2.134 239 C HN 0.000 nan 8.230 nan 0.000 0.568