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 3jr5_1_A DATA FIRST_RESID 2 DATA SEQUENCE PQLPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDQTVVAG FGCIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGST VRTYVNTQGE AGTFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.251 177.300 -0.081 0.000 1.155 2 P CA 0.000 63.052 63.100 -0.080 0.000 0.800 2 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 3 Q N 0.027 119.762 119.800 -0.108 0.000 2.633 3 Q HA 0.504 4.843 4.340 -0.001 0.000 0.208 3 Q C 1.087 176.985 176.000 -0.170 0.000 1.010 3 Q CA -0.995 54.756 55.803 -0.085 0.000 0.982 3 Q CB 1.275 30.043 28.738 0.050 0.000 1.334 3 Q HN 0.452 nan 8.270 nan 0.000 0.508 4 L N 0.947 122.024 121.223 -0.243 0.000 2.021 4 L HA -0.173 4.166 4.340 -0.001 0.000 0.215 4 L C -0.927 175.769 176.870 -0.290 0.000 1.074 4 L CA 1.838 56.510 54.840 -0.281 0.000 0.760 4 L CB -0.723 41.118 42.059 -0.362 0.000 0.889 4 L HN 0.516 nan 8.230 nan 0.000 0.433 5 P HA -0.130 nan 4.420 nan 0.000 0.217 5 P C 1.050 178.204 177.300 -0.244 0.000 1.150 5 P CA 1.262 64.150 63.100 -0.354 0.000 0.832 5 P CB 0.092 31.480 31.700 -0.521 0.000 0.787 6 E N -0.714 119.306 120.200 -0.300 0.000 2.047 6 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 6 E C 2.037 178.587 176.600 -0.084 0.000 0.987 6 E CA 0.882 57.038 56.400 -0.406 0.000 0.799 6 E CB -1.364 27.886 29.700 -0.750 0.000 0.752 6 E HN -0.013 nan 8.360 nan 0.000 0.449 7 V N 1.062 120.918 119.914 -0.097 0.000 2.343 7 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 7 V C 2.308 178.383 176.094 -0.030 0.000 1.051 7 V CA 1.981 64.261 62.300 -0.033 0.000 1.036 7 V CB -0.479 31.294 31.823 -0.084 0.000 0.654 7 V HN 0.218 nan 8.190 nan 0.000 0.451 8 E N 0.633 120.788 120.200 -0.075 0.000 2.110 8 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 8 E C 2.136 178.718 176.600 -0.029 0.000 0.988 8 E CA 2.021 58.379 56.400 -0.070 0.000 0.804 8 E CB -0.449 29.186 29.700 -0.107 0.000 0.745 8 E HN 0.591 nan 8.360 nan 0.000 0.458 9 T N 0.452 115.012 114.554 0.009 0.000 2.812 9 T HA -0.023 4.326 4.350 -0.001 0.000 0.264 9 T C 1.893 176.644 174.700 0.086 0.000 1.042 9 T CA 1.219 63.358 62.100 0.064 0.000 1.140 9 T CB -0.223 68.735 68.868 0.150 0.000 0.870 9 T HN 0.146 nan 8.240 nan 0.000 0.445 10 I N 0.796 121.442 120.570 0.127 0.000 2.208 10 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 10 I C 2.860 179.006 176.117 0.048 0.000 1.097 10 I CA 1.235 62.610 61.300 0.126 0.000 1.363 10 I CB -0.335 37.784 38.000 0.199 0.000 1.051 10 I HN 0.136 nan 8.210 nan 0.000 0.413 11 R N 1.238 121.736 120.500 -0.004 0.000 2.080 11 R HA -0.199 4.140 4.340 -0.001 0.000 0.236 11 R C 2.471 178.735 176.300 -0.060 0.000 1.137 11 R CA 1.762 57.816 56.100 -0.076 0.000 0.943 11 R CB -0.159 30.081 30.300 -0.099 0.000 0.846 11 R HN 0.295 nan 8.270 nan 0.000 0.431 12 R N -0.560 119.920 120.500 -0.034 0.000 2.096 12 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 12 R C 2.268 178.560 176.300 -0.014 0.000 1.127 12 R CA 1.917 58.001 56.100 -0.028 0.000 0.968 12 R CB -0.278 30.011 30.300 -0.018 0.000 0.861 12 R HN 0.459 nan 8.270 nan 0.000 0.440 13 T N -1.382 113.175 114.554 0.005 0.000 3.067 13 T HA 0.020 4.369 4.350 -0.001 0.000 0.257 13 T C 1.676 176.388 174.700 0.021 0.000 1.105 13 T CA 0.292 62.402 62.100 0.017 0.000 1.104 13 T CB 0.112 68.998 68.868 0.031 0.000 0.925 13 T HN 0.062 nan 8.240 nan 0.000 0.498 14 L N 0.256 121.488 121.223 0.015 0.000 2.253 14 L HA 0.428 4.767 4.340 -0.001 0.000 0.205 14 L C 2.057 178.922 176.870 -0.009 0.000 1.078 14 L CA 0.827 55.680 54.840 0.022 0.000 0.805 14 L CB -0.918 41.156 42.059 0.025 0.000 0.963 14 L HN 0.227 nan 8.230 nan 0.000 0.459 15 L N 1.099 122.294 121.223 -0.047 0.000 1.997 15 L HA -0.118 4.221 4.340 -0.001 0.000 0.216 15 L C -0.652 176.191 176.870 -0.046 0.000 1.074 15 L CA 2.336 57.139 54.840 -0.061 0.000 0.763 15 L CB -1.960 40.053 42.059 -0.075 0.000 0.890 15 L HN 0.201 nan 8.230 nan 0.000 0.434 16 P HA -0.111 nan 4.420 nan 0.000 0.222 16 P C 1.839 179.117 177.300 -0.038 0.000 1.147 16 P CA 1.298 64.377 63.100 -0.034 0.000 0.790 16 P CB -0.087 31.600 31.700 -0.022 0.000 0.780 17 L N -1.197 120.012 121.223 -0.023 0.000 2.492 17 L HA 0.101 4.440 4.340 -0.001 0.000 0.223 17 L C 2.049 178.878 176.870 -0.068 0.000 1.132 17 L CA 0.810 55.640 54.840 -0.018 0.000 0.850 17 L CB -0.487 41.590 42.059 0.032 0.000 0.966 17 L HN 0.044 nan 8.230 nan 0.000 0.454 18 I N -5.683 114.829 120.570 -0.097 0.000 4.592 18 I HA 0.191 4.360 4.170 -0.001 0.000 0.329 18 I C 0.857 176.831 176.117 -0.238 0.000 1.309 18 I CA -0.264 60.901 61.300 -0.225 0.000 1.243 18 I CB 0.630 38.586 38.000 -0.074 0.000 1.241 18 I HN -0.175 nan 8.210 nan 0.000 0.434 19 V N 4.213 124.047 119.914 -0.134 0.000 2.617 19 V HA 0.345 4.464 4.120 -0.001 0.000 0.304 19 V C 1.443 177.462 176.094 -0.126 0.000 1.040 19 V CA 1.770 64.006 62.300 -0.107 0.000 1.149 19 V CB 0.136 31.917 31.823 -0.071 0.000 0.914 19 V HN 0.839 nan 8.190 nan 0.000 0.487 20 G N 4.565 113.300 108.800 -0.108 0.000 2.176 20 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.253 20 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.253 20 G C 0.236 175.062 174.900 -0.124 0.000 0.979 20 G CA 0.436 45.481 45.100 -0.093 0.000 0.641 20 G HN 0.729 nan 8.290 nan 0.000 0.530 21 K N 0.818 121.078 120.400 -0.233 0.000 2.144 21 K HA 0.552 4.871 4.320 -0.001 0.000 0.270 21 K C -0.231 176.312 176.600 -0.095 0.000 1.005 21 K CA -0.106 55.997 56.287 -0.307 0.000 0.932 21 K CB 1.105 33.072 32.500 -0.888 0.000 1.021 21 K HN 0.088 nan 8.250 nan 0.000 0.462 22 T N 2.591 117.190 114.554 0.074 0.000 2.794 22 T HA 0.367 4.717 4.350 -0.001 0.000 0.280 22 T C 0.333 175.230 174.700 0.328 0.000 0.987 22 T CA -0.657 61.542 62.100 0.165 0.000 0.993 22 T CB 0.598 69.521 68.868 0.093 0.000 0.939 22 T HN 0.331 nan 8.240 nan 0.000 0.449 23 I N 3.360 124.092 120.570 0.270 0.000 2.496 23 I HA 0.146 4.315 4.170 -0.001 0.000 0.285 23 I C 1.533 177.706 176.117 0.094 0.000 1.080 23 I CA 0.085 61.495 61.300 0.184 0.000 1.404 23 I CB 0.871 38.937 38.000 0.111 0.000 1.403 23 I HN 0.852 nan 8.210 nan 0.000 0.539 24 E N 2.957 123.189 120.200 0.054 0.000 2.490 24 E HA 0.197 4.546 4.350 -0.001 0.000 0.209 24 E C -0.368 176.231 176.600 -0.001 0.000 0.971 24 E CA -0.211 56.208 56.400 0.032 0.000 0.988 24 E CB 0.806 30.532 29.700 0.044 0.000 1.029 24 E HN 0.540 nan 8.360 nan 0.000 0.496 25 D N -0.211 120.171 120.400 -0.029 0.000 2.623 25 D HA 0.338 4.977 4.640 -0.001 0.000 0.241 25 D C -1.838 174.406 176.300 -0.093 0.000 1.241 25 D CA -0.676 53.293 54.000 -0.052 0.000 0.788 25 D CB 2.714 43.486 40.800 -0.046 0.000 1.413 25 D HN -0.065 nan 8.370 nan 0.000 0.429 26 V N 2.724 122.565 119.914 -0.122 0.000 2.569 26 V HA 0.556 4.675 4.120 -0.001 0.000 0.301 26 V C -0.392 175.549 176.094 -0.255 0.000 1.044 26 V CA -0.695 61.469 62.300 -0.227 0.000 0.874 26 V CB 1.812 33.536 31.823 -0.166 0.000 1.002 26 V HN 0.413 nan 8.190 nan 0.000 0.424 27 R N 4.874 125.154 120.500 -0.366 0.000 2.494 27 R HA 0.776 5.115 4.340 -0.001 0.000 0.305 27 R C -1.288 174.555 176.300 -0.763 0.000 0.959 27 R CA -0.634 55.173 56.100 -0.487 0.000 0.864 27 R CB 2.493 32.553 30.300 -0.399 0.000 1.159 27 R HN 0.589 nan 8.270 nan 0.000 0.446 28 I N 3.212 123.318 120.570 -0.773 0.000 2.447 28 I HA 0.235 4.404 4.170 -0.001 0.000 0.287 28 I C -0.261 175.492 176.117 -0.607 0.000 1.023 28 I CA -0.372 60.562 61.300 -0.612 0.000 1.083 28 I CB 1.352 39.145 38.000 -0.345 0.000 1.245 28 I HN 0.625 nan 8.210 nan 0.000 0.434 29 F N 4.192 124.197 119.950 0.093 0.000 2.720 29 F HA 0.183 4.709 4.527 -0.001 0.000 0.301 29 F C 0.548 176.528 175.800 0.301 0.000 1.103 29 F CA -0.333 57.767 58.000 0.166 0.000 1.291 29 F CB 0.343 39.453 39.000 0.183 0.000 1.086 29 F HN 0.420 nan 8.300 nan 0.000 0.592 30 W N 3.354 124.713 121.300 0.098 0.000 2.533 30 W HA 0.267 4.926 4.660 -0.001 0.000 0.291 30 W C -2.473 173.995 176.519 -0.085 0.000 1.013 30 W CA -1.824 55.506 57.345 -0.025 0.000 1.436 30 W CB 1.682 31.031 29.460 -0.185 0.000 1.291 30 W HN -0.138 nan 8.180 nan 0.000 0.396 31 P HA -0.156 nan 4.420 nan 0.000 0.222 31 P C 1.272 178.364 177.300 -0.347 0.000 1.147 31 P CA 1.500 64.399 63.100 -0.335 0.000 0.790 31 P CB 0.371 31.875 31.700 -0.328 0.000 0.780 32 N N -0.440 117.973 118.700 -0.479 0.000 2.348 32 N HA -0.105 4.634 4.740 -0.001 0.000 0.185 32 N C 1.619 177.076 175.510 -0.088 0.000 1.019 32 N CA 0.859 53.751 53.050 -0.264 0.000 0.880 32 N CB -0.712 37.641 38.487 -0.222 0.000 0.965 32 N HN 0.253 nan 8.380 nan 0.000 0.437 33 I N 0.230 120.790 120.570 -0.018 0.000 2.361 33 I HA -0.167 4.002 4.170 -0.001 0.000 0.251 33 I C 0.049 176.069 176.117 -0.161 0.000 1.133 33 I CA 0.451 61.757 61.300 0.009 0.000 1.413 33 I CB -0.042 38.015 38.000 0.095 0.000 1.073 33 I HN -0.048 nan 8.210 nan 0.000 0.424 34 I N 1.524 121.910 120.570 -0.306 0.000 2.379 34 I HA 0.038 4.207 4.170 -0.001 0.000 0.290 34 I C 1.246 177.161 176.117 -0.338 0.000 1.063 34 I CA 0.593 61.599 61.300 -0.491 0.000 1.351 34 I CB 0.454 38.008 38.000 -0.742 0.000 1.410 34 I HN 0.049 nan 8.210 nan 0.000 0.505 35 R N 3.598 123.881 120.500 -0.362 0.000 2.250 35 R HA 0.246 4.585 4.340 -0.001 0.000 0.194 35 R C 0.231 176.400 176.300 -0.219 0.000 0.927 35 R CA 0.340 56.230 56.100 -0.350 0.000 1.052 35 R CB 0.099 30.047 30.300 -0.587 0.000 1.055 35 R HN 0.596 nan 8.270 nan 0.000 0.537 36 H N 0.279 119.162 119.070 -0.312 0.000 3.087 36 H HA 0.293 4.848 4.556 -0.001 0.000 0.348 36 H C -2.850 172.465 175.328 -0.021 0.000 1.092 36 H CA -1.800 54.167 56.048 -0.136 0.000 1.285 36 H CB 2.997 32.685 29.762 -0.123 0.000 1.875 36 H HN -0.226 nan 8.280 nan 0.000 0.512 37 P HA 0.024 nan 4.420 nan 0.000 0.266 37 P C 0.719 177.875 177.300 -0.240 0.000 1.195 37 P CA -0.080 62.668 63.100 -0.585 0.000 0.768 37 P CB 0.945 32.451 31.700 -0.323 0.000 0.838 38 R N 2.428 122.814 120.500 -0.189 0.000 2.152 38 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 38 R C 0.352 176.572 176.300 -0.132 0.000 1.117 38 R CA 1.163 57.185 56.100 -0.129 0.000 0.981 38 R CB -1.031 29.224 30.300 -0.075 0.000 0.870 38 R HN 0.415 nan 8.270 nan 0.000 0.451 39 D N -0.124 120.209 120.400 -0.112 0.000 2.342 39 D HA -0.025 4.614 4.640 -0.001 0.000 0.260 39 D C 0.625 176.877 176.300 -0.080 0.000 1.278 39 D CA 0.450 54.394 54.000 -0.092 0.000 0.910 39 D CB 1.053 41.811 40.800 -0.070 0.000 1.079 39 D HN 0.289 nan 8.370 nan 0.000 0.496 40 S N 2.986 118.616 115.700 -0.115 0.000 2.419 40 S HA -0.194 4.275 4.470 -0.001 0.000 0.233 40 S C 1.427 176.014 174.600 -0.022 0.000 1.016 40 S CA 0.803 58.931 58.200 -0.120 0.000 0.974 40 S CB -0.214 62.863 63.200 -0.205 0.000 0.786 40 S HN 0.614 nan 8.310 nan 0.000 0.492 41 E N 1.623 121.801 120.200 -0.037 0.000 2.106 41 E HA 0.002 4.351 4.350 -0.001 0.000 0.192 41 E C 2.380 178.981 176.600 0.002 0.000 0.984 41 E CA 0.975 57.362 56.400 -0.021 0.000 0.806 41 E CB -0.360 29.319 29.700 -0.036 0.000 0.750 41 E HN 0.738 nan 8.360 nan 0.000 0.458 42 A N 0.922 123.744 122.820 0.003 0.000 1.897 42 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 42 A C 1.935 179.534 177.584 0.024 0.000 1.181 42 A CA 0.702 52.737 52.037 -0.004 0.000 0.620 42 A CB -0.668 18.312 19.000 -0.033 0.000 0.821 42 A HN 0.329 nan 8.150 nan 0.000 0.443 43 F N 1.181 121.067 119.950 -0.108 0.000 2.065 43 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 43 F C 2.515 178.275 175.800 -0.066 0.000 1.112 43 F CA 1.703 59.647 58.000 -0.093 0.000 1.212 43 F CB -0.342 38.591 39.000 -0.112 0.000 0.975 43 F HN 0.258 nan 8.300 nan 0.000 0.476 44 A N 0.468 123.398 122.820 0.184 0.000 1.858 44 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 44 A C 2.399 179.958 177.584 -0.043 0.000 1.190 44 A CA 1.937 54.000 52.037 0.044 0.000 0.617 44 A CB -1.666 17.350 19.000 0.027 0.000 0.827 44 A HN 0.559 nan 8.150 nan 0.000 0.443 45 A N 0.748 123.550 122.820 -0.029 0.000 1.908 45 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 45 A C 2.240 179.795 177.584 -0.049 0.000 1.181 45 A CA 1.932 53.948 52.037 -0.035 0.000 0.627 45 A CB -0.584 18.401 19.000 -0.025 0.000 0.818 45 A HN 0.729 nan 8.150 nan 0.000 0.445 46 R N -1.036 119.421 120.500 -0.072 0.000 2.189 46 R HA 0.086 4.425 4.340 -0.001 0.000 0.218 46 R C 1.770 178.019 176.300 -0.086 0.000 1.074 46 R CA 1.571 57.627 56.100 -0.074 0.000 0.991 46 R CB -0.387 29.864 30.300 -0.082 0.000 0.883 46 R HN 0.473 nan 8.270 nan 0.000 0.457 47 M N 1.039 120.566 119.600 -0.122 0.000 2.447 47 M HA 0.166 4.645 4.480 -0.001 0.000 0.264 47 M C 0.509 176.789 176.300 -0.033 0.000 1.095 47 M CA 0.371 55.612 55.300 -0.098 0.000 1.125 47 M CB 0.180 32.693 32.600 -0.145 0.000 1.389 47 M HN 0.040 nan 8.290 nan 0.000 0.459 48 I N 1.104 121.657 120.570 -0.028 0.000 2.741 48 I HA -0.097 4.073 4.170 -0.001 0.000 0.288 48 I C 1.365 177.485 176.117 0.006 0.000 1.192 48 I CA 0.808 62.105 61.300 -0.004 0.000 1.426 48 I CB 0.070 38.063 38.000 -0.010 0.000 1.367 48 I HN 0.598 nan 8.210 nan 0.000 0.563 49 G N 4.087 112.902 108.800 0.025 0.000 2.217 49 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.246 49 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.246 49 G C 0.222 175.141 174.900 0.031 0.000 0.990 49 G CA -0.406 44.710 45.100 0.028 0.000 0.627 49 G HN 0.614 nan 8.290 nan 0.000 0.522 50 Q N 0.680 120.498 119.800 0.030 0.000 2.260 50 Q HA 0.561 4.900 4.340 -0.001 0.000 0.242 50 Q C -0.389 175.643 176.000 0.054 0.000 0.932 50 Q CA 0.220 56.041 55.803 0.029 0.000 0.891 50 Q CB 1.162 29.906 28.738 0.011 0.000 1.222 50 Q HN 0.218 nan 8.270 nan 0.000 0.453 51 T N 0.962 115.539 114.554 0.039 0.000 2.824 51 T HA 0.287 4.636 4.350 -0.001 0.000 0.280 51 T C -0.281 174.434 174.700 0.026 0.000 0.995 51 T CA -0.638 61.484 62.100 0.037 0.000 1.009 51 T CB 1.229 70.106 68.868 0.014 0.000 0.955 51 T HN 0.262 nan 8.240 nan 0.000 0.452 52 V N 5.167 125.092 119.914 0.019 0.000 2.446 52 V HA 0.139 4.258 4.120 -0.001 0.000 0.276 52 V C 1.294 177.382 176.094 -0.010 0.000 1.030 52 V CA 0.043 62.352 62.300 0.016 0.000 1.033 52 V CB 0.382 32.210 31.823 0.008 0.000 0.993 52 V HN 0.745 nan 8.190 nan 0.000 0.477 53 R N 3.250 123.751 120.500 0.001 0.000 2.254 53 R HA 0.374 4.713 4.340 -0.001 0.000 0.193 53 R C 0.707 176.995 176.300 -0.020 0.000 0.929 53 R CA 0.688 56.781 56.100 -0.012 0.000 1.038 53 R CB 0.948 31.245 30.300 -0.005 0.000 1.009 53 R HN 0.798 nan 8.270 nan 0.000 0.512 54 G N 0.405 109.194 108.800 -0.018 0.000 2.506 54 G HA2 0.449 4.409 3.960 -0.001 0.000 0.292 54 G HA3 0.449 4.409 3.960 -0.001 0.000 0.292 54 G C -2.257 172.599 174.900 -0.072 0.000 1.425 54 G CA -0.570 44.504 45.100 -0.043 0.000 0.788 54 G HN -0.005 nan 8.290 nan 0.000 0.490 55 L N 0.184 121.333 121.223 -0.124 0.000 2.528 55 L HA 0.679 5.018 4.340 -0.001 0.000 0.267 55 L C -0.453 176.301 176.870 -0.193 0.000 0.961 55 L CA -0.442 54.256 54.840 -0.238 0.000 0.866 55 L CB 1.677 43.529 42.059 -0.345 0.000 1.248 55 L HN 0.723 nan 8.230 nan 0.000 0.404 56 E N 3.343 123.437 120.200 -0.177 0.000 2.316 56 E HA 0.632 4.981 4.350 -0.001 0.000 0.258 56 E C -1.150 175.380 176.600 -0.116 0.000 0.952 56 E CA -1.133 55.197 56.400 -0.117 0.000 0.818 56 E CB 2.350 32.007 29.700 -0.071 0.000 1.260 56 E HN 0.454 nan 8.360 nan 0.000 0.416 57 R N 1.026 121.482 120.500 -0.073 0.000 2.621 57 R HA 0.498 4.837 4.340 -0.001 0.000 0.292 57 R C -1.349 174.945 176.300 -0.010 0.000 0.969 57 R CA -0.803 55.271 56.100 -0.044 0.000 0.887 57 R CB 1.422 31.685 30.300 -0.061 0.000 1.180 57 R HN 0.342 nan 8.270 nan 0.000 0.450 58 R N 2.843 123.369 120.500 0.044 0.000 2.483 58 R HA 0.401 4.740 4.340 -0.001 0.000 0.303 58 R C 0.086 176.469 176.300 0.138 0.000 0.987 58 R CA 0.729 56.865 56.100 0.060 0.000 0.881 58 R CB 1.355 31.676 30.300 0.035 0.000 1.177 58 R HN 0.896 nan 8.270 nan 0.000 0.451 59 G N 3.813 112.654 108.800 0.068 0.000 2.622 59 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.307 59 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.307 59 G C 0.128 175.012 174.900 -0.027 0.000 1.226 59 G CA 0.618 45.750 45.100 0.054 0.000 0.997 59 G HN 0.610 nan 8.290 nan 0.000 0.551 60 K N 0.126 120.459 120.400 -0.112 0.000 2.417 60 K HA 0.343 4.662 4.320 -0.001 0.000 0.196 60 K C 0.064 176.355 176.600 -0.516 0.000 1.023 60 K CA -0.143 55.941 56.287 -0.339 0.000 1.122 60 K CB 0.158 32.394 32.500 -0.440 0.000 0.850 60 K HN 0.229 nan 8.250 nan 0.000 0.521 61 F N 1.065 120.903 119.950 -0.186 0.000 2.399 61 F HA 0.291 4.817 4.527 -0.002 0.000 0.334 61 F C 0.456 176.220 175.800 -0.061 0.000 1.097 61 F CA -1.011 56.924 58.000 -0.109 0.000 1.076 61 F CB 0.769 39.764 39.000 -0.010 0.000 1.162 61 F HN -0.241 nan 8.300 nan 0.000 0.495 62 L N 3.248 124.578 121.223 0.178 0.000 2.350 62 L HA 0.391 4.730 4.340 -0.001 0.000 0.275 62 L C -0.055 176.855 176.870 0.067 0.000 1.099 62 L CA -0.528 54.328 54.840 0.026 0.000 0.808 62 L CB 1.155 43.173 42.059 -0.068 0.000 1.149 62 L HN 0.530 nan 8.230 nan 0.000 0.442 63 K N 3.869 124.223 120.400 -0.077 0.000 2.521 63 K HA 0.375 4.695 4.320 -0.001 0.000 0.248 63 K C -1.298 175.246 176.600 -0.094 0.000 0.978 63 K CA -0.508 55.782 56.287 0.004 0.000 0.947 63 K CB 0.648 33.153 32.500 0.009 0.000 1.165 63 K HN 0.264 nan 8.250 nan 0.000 0.445 64 F N 4.700 124.634 119.950 -0.027 0.000 2.445 64 F HA 0.227 4.754 4.527 -0.001 0.000 0.359 64 F C 0.380 176.151 175.800 -0.047 0.000 1.101 64 F CA -0.563 57.395 58.000 -0.070 0.000 1.177 64 F CB 0.666 39.586 39.000 -0.134 0.000 1.110 64 F HN 0.198 nan 8.300 nan 0.000 0.522 65 L N 5.706 126.983 121.223 0.090 0.000 2.257 65 L HA 0.406 4.745 4.340 -0.001 0.000 0.290 65 L C 0.087 176.987 176.870 0.051 0.000 1.044 65 L CA -0.249 54.623 54.840 0.053 0.000 0.810 65 L CB 0.685 42.753 42.059 0.015 0.000 1.193 65 L HN 0.678 nan 8.230 nan 0.000 0.425 66 L N 1.566 122.814 121.223 0.041 0.000 2.719 66 L HA 0.410 4.749 4.340 -0.001 0.000 0.182 66 L C 0.810 177.691 176.870 0.018 0.000 1.940 66 L CA -0.775 54.081 54.840 0.026 0.000 2.839 66 L CB 0.220 42.285 42.059 0.011 0.000 2.949 66 L HN 0.504 nan 8.230 nan 0.000 0.669 67 D N -0.345 120.063 120.400 0.013 0.000 2.278 67 D HA -0.046 4.594 4.640 -0.001 0.000 0.228 67 D C 1.916 178.224 176.300 0.013 0.000 1.020 67 D CA 1.010 55.017 54.000 0.011 0.000 0.922 67 D CB 0.106 40.912 40.800 0.010 0.000 1.051 67 D HN 0.290 nan 8.370 nan 0.000 0.452 68 R N 0.391 120.898 120.500 0.012 0.000 2.127 68 R HA -0.021 4.318 4.340 -0.001 0.000 0.217 68 R C -0.200 176.116 176.300 0.027 0.000 1.074 68 R CA 0.817 56.928 56.100 0.017 0.000 0.991 68 R CB 0.377 30.686 30.300 0.015 0.000 0.895 68 R HN 0.052 nan 8.270 nan 0.000 0.450 69 D N -0.477 119.937 120.400 0.023 0.000 2.340 69 D HA 0.450 5.089 4.640 -0.001 0.000 0.243 69 D C -1.245 175.082 176.300 0.046 0.000 0.988 69 D CA -0.329 53.692 54.000 0.035 0.000 0.959 69 D CB 1.965 42.767 40.800 0.003 0.000 1.226 69 D HN 0.274 nan 8.370 nan 0.000 0.509 70 A N 0.749 123.615 122.820 0.076 0.000 2.342 70 A HA 0.583 4.902 4.320 -0.001 0.000 0.323 70 A C -1.189 176.461 177.584 0.111 0.000 1.125 70 A CA -0.630 51.464 52.037 0.096 0.000 0.785 70 A CB 1.022 20.084 19.000 0.104 0.000 1.221 70 A HN 0.392 nan 8.150 nan 0.000 0.463 71 L N 3.152 124.462 121.223 0.145 0.000 2.287 71 L HA 0.700 5.039 4.340 -0.001 0.000 0.287 71 L C -1.156 175.900 176.870 0.310 0.000 1.022 71 L CA -0.117 54.824 54.840 0.169 0.000 0.814 71 L CB 0.643 42.717 42.059 0.025 0.000 1.217 71 L HN 0.540 nan 8.230 nan 0.000 0.420 72 I N 4.526 125.278 120.570 0.302 0.000 2.328 72 I HA 0.391 4.560 4.170 -0.001 0.000 0.287 72 I C -0.006 176.388 176.117 0.462 0.000 1.012 72 I CA -0.133 61.362 61.300 0.326 0.000 1.195 72 I CB 1.502 39.612 38.000 0.183 0.000 1.350 72 I HN 0.693 nan 8.210 nan 0.000 0.464 73 S N 5.900 121.915 115.700 0.525 0.000 2.519 73 S HA 0.411 4.881 4.470 -0.001 0.000 0.309 73 S C -1.011 173.883 174.600 0.490 0.000 1.100 73 S CA -0.535 57.971 58.200 0.510 0.000 1.059 73 S CB 0.769 64.326 63.200 0.595 0.000 1.008 73 S HN 0.562 nan 8.310 nan 0.000 0.478 74 H N 5.390 124.649 119.070 0.316 0.000 2.481 74 H HA 0.426 4.981 4.556 -0.001 0.000 0.333 74 H C 0.583 176.006 175.328 0.158 0.000 1.066 74 H CA -0.559 55.543 56.048 0.090 0.000 1.209 74 H CB 1.353 31.071 29.762 -0.073 0.000 1.445 74 H HN 0.706 nan 8.280 nan 0.000 0.488 75 L N 3.844 125.287 121.223 0.367 0.000 2.418 75 L HA -0.011 4.328 4.340 -0.001 0.000 0.218 75 L C 1.593 178.691 176.870 0.381 0.000 1.125 75 L CA 0.037 55.112 54.840 0.393 0.000 0.835 75 L CB -0.152 42.075 42.059 0.281 0.000 0.953 75 L HN 0.543 nan 8.230 nan 0.000 0.454 76 R N -0.689 120.117 120.500 0.511 0.000 3.869 76 R HA -0.290 4.049 4.340 -0.001 0.000 0.424 76 R C 1.493 177.931 176.300 0.229 0.000 0.241 76 R CA 2.024 58.297 56.100 0.288 0.000 1.351 76 R CB -1.570 28.864 30.300 0.223 0.000 0.979 76 R HN 0.155 nan 8.270 nan 0.000 0.572 77 M N 1.107 120.840 119.600 0.223 0.000 2.357 77 M HA 0.030 4.509 4.480 -0.001 0.000 0.266 77 M C 1.021 177.363 176.300 0.071 0.000 1.095 77 M CA 1.618 57.007 55.300 0.147 0.000 1.156 77 M CB -0.342 32.366 32.600 0.181 0.000 1.365 77 M HN 0.355 nan 8.290 nan 0.000 0.447 78 E N -0.687 119.531 120.200 0.029 0.000 2.676 78 E HA 0.246 4.595 4.350 -0.001 0.000 0.225 78 E C 0.597 177.162 176.600 -0.060 0.000 0.944 78 E CA 0.006 56.381 56.400 -0.041 0.000 1.156 78 E CB 0.608 30.218 29.700 -0.150 0.000 1.117 78 E HN 0.283 nan 8.360 nan 0.000 0.523 79 G N 2.466 111.276 108.800 0.017 0.000 2.441 79 G HA2 0.306 4.266 3.960 -0.001 0.000 0.243 79 G HA3 0.306 4.266 3.960 -0.001 0.000 0.243 79 G C 0.259 175.131 174.900 -0.045 0.000 1.281 79 G CA -0.145 44.920 45.100 -0.057 0.000 0.854 79 G HN 0.084 nan 8.290 nan 0.000 0.560 80 R N 0.692 121.037 120.500 -0.258 0.000 2.692 80 R HA 0.430 4.769 4.340 -0.001 0.000 0.269 80 R C -1.984 174.224 176.300 -0.153 0.000 1.030 80 R CA -1.036 55.022 56.100 -0.071 0.000 0.882 80 R CB 1.111 31.386 30.300 -0.042 0.000 1.250 80 R HN 0.439 nan 8.270 nan 0.000 0.465 81 Y N -0.056 120.360 120.300 0.193 0.000 2.468 81 Y HA 0.803 5.352 4.550 -0.001 0.000 0.342 81 Y C 0.031 176.023 175.900 0.154 0.000 1.021 81 Y CA -0.425 57.817 58.100 0.236 0.000 1.079 81 Y CB 2.714 41.371 38.460 0.328 0.000 1.226 81 Y HN 0.942 nan 8.280 nan 0.000 0.460 82 A N 1.350 124.367 122.820 0.329 0.000 2.556 82 A HA 0.844 5.163 4.320 -0.001 0.000 0.294 82 A C -1.936 175.792 177.584 0.240 0.000 1.091 82 A CA -0.727 51.441 52.037 0.219 0.000 0.704 82 A CB 1.354 20.431 19.000 0.128 0.000 1.300 82 A HN 0.438 nan 8.150 nan 0.000 0.406 83 V N 0.607 120.635 119.914 0.189 0.000 2.448 83 V HA 0.823 4.942 4.120 -0.001 0.000 0.295 83 V C 0.335 176.516 176.094 0.145 0.000 1.025 83 V CA 0.393 62.813 62.300 0.199 0.000 0.859 83 V CB 0.979 32.916 31.823 0.189 0.000 0.988 83 V HN 1.683 nan 8.190 nan 0.000 0.431 84 A N 3.139 126.047 122.820 0.147 0.000 2.588 84 A HA 0.829 5.149 4.320 -0.001 0.000 0.290 84 A C -0.411 177.237 177.584 0.106 0.000 1.136 84 A CA -0.436 51.664 52.037 0.105 0.000 0.681 84 A CB 1.641 20.689 19.000 0.081 0.000 1.282 84 A HN 0.772 nan 8.150 nan 0.000 0.421 85 S N -0.306 115.441 115.700 0.078 0.000 2.565 85 S HA 0.437 4.906 4.470 -0.001 0.000 0.276 85 S C 1.263 175.902 174.600 0.065 0.000 1.326 85 S CA 0.232 58.475 58.200 0.072 0.000 1.045 85 S CB 0.951 64.182 63.200 0.052 0.000 0.918 85 S HN 1.930 nan 8.310 nan 0.000 0.505 86 A N 4.602 127.462 122.820 0.066 0.000 2.216 86 A HA 0.129 4.449 4.320 -0.001 0.000 0.214 86 A C 1.685 179.293 177.584 0.038 0.000 1.160 86 A CA 0.765 52.834 52.037 0.054 0.000 0.725 86 A CB -0.539 18.494 19.000 0.054 0.000 0.784 86 A HN 0.864 nan 8.150 nan 0.000 0.472 87 L N -0.688 120.556 121.223 0.035 0.000 2.509 87 L HA 0.089 4.428 4.340 -0.001 0.000 0.222 87 L C 0.229 177.108 176.870 0.016 0.000 1.123 87 L CA 0.078 54.933 54.840 0.024 0.000 0.856 87 L CB -0.153 41.920 42.059 0.024 0.000 0.985 87 L HN 0.224 nan 8.230 nan 0.000 0.456 88 E N 0.660 120.870 120.200 0.017 0.000 2.248 88 E HA 0.357 4.706 4.350 -0.001 0.000 0.272 88 E C -2.104 174.494 176.600 -0.003 0.000 1.008 88 E CA -2.200 54.204 56.400 0.007 0.000 0.856 88 E CB 0.513 30.220 29.700 0.011 0.000 1.120 88 E HN -0.108 nan 8.360 nan 0.000 0.397 89 P HA 0.098 nan 4.420 nan 0.000 0.269 89 P C -0.133 177.141 177.300 -0.043 0.000 1.209 89 P CA -0.054 63.024 63.100 -0.037 0.000 0.776 89 P CB 0.445 32.118 31.700 -0.045 0.000 0.876 90 L N 1.993 123.176 121.223 -0.066 0.000 2.452 90 L HA 0.115 4.455 4.340 -0.001 0.000 0.267 90 L C 1.273 178.086 176.870 -0.095 0.000 1.188 90 L CA -0.323 54.472 54.840 -0.074 0.000 0.821 90 L CB 0.098 42.089 42.059 -0.114 0.000 1.102 90 L HN 0.351 nan 8.230 nan 0.000 0.470 91 E N 1.827 121.976 120.200 -0.085 0.000 2.374 91 E HA 0.239 4.588 4.350 -0.001 0.000 0.260 91 E C -2.173 174.331 176.600 -0.161 0.000 1.101 91 E CA -1.732 54.608 56.400 -0.100 0.000 0.907 91 E CB 0.111 29.769 29.700 -0.070 0.000 1.014 91 E HN 0.299 nan 8.360 nan 0.000 0.427 92 P HA -0.045 nan 4.420 nan 0.000 0.267 92 P C -0.516 176.586 177.300 -0.330 0.000 1.200 92 P CA 0.543 63.436 63.100 -0.346 0.000 0.772 92 P CB 0.235 31.718 31.700 -0.361 0.000 0.855 93 H N -2.004 116.901 119.070 -0.276 0.000 2.903 93 H HA -0.116 4.439 4.556 -0.001 0.000 0.285 93 H C -0.487 174.374 175.328 -0.780 0.000 1.231 93 H CA 0.800 56.565 56.048 -0.471 0.000 1.135 93 H CB -2.592 26.992 29.762 -0.297 0.000 1.328 93 H HN 0.332 nan 8.280 nan 0.000 0.388 94 T N 1.545 115.808 114.554 -0.484 0.000 2.728 94 T HA 0.223 4.572 4.350 -0.001 0.000 0.296 94 T C 1.142 175.731 174.700 -0.185 0.000 0.940 94 T CA -0.414 61.498 62.100 -0.313 0.000 1.013 94 T CB 0.929 69.724 68.868 -0.121 0.000 0.912 94 T HN 0.367 nan 8.240 nan 0.000 0.484 95 H N 1.263 120.476 119.070 0.239 0.000 2.855 95 H HA 0.344 4.899 4.556 -0.001 0.000 0.259 95 H C 0.262 175.768 175.328 0.298 0.000 0.972 95 H CA 0.246 56.512 56.048 0.363 0.000 1.213 95 H CB 0.809 30.755 29.762 0.307 0.000 1.451 95 H HN 0.279 nan 8.280 nan 0.000 0.484 96 V N 1.579 121.684 119.914 0.319 0.000 2.760 96 V HA 0.382 4.501 4.120 -0.001 0.000 0.309 96 V C -0.501 175.585 176.094 -0.014 0.000 1.077 96 V CA -0.851 61.456 62.300 0.012 0.000 0.910 96 V CB 3.015 34.820 31.823 -0.030 0.000 1.008 96 V HN -0.160 nan 8.190 nan 0.000 0.424 97 V N 4.268 124.037 119.914 -0.242 0.000 2.577 97 V HA 0.563 4.682 4.120 -0.001 0.000 0.303 97 V C -1.157 174.698 176.094 -0.398 0.000 1.042 97 V CA -0.491 61.730 62.300 -0.132 0.000 0.872 97 V CB 1.857 33.713 31.823 0.054 0.000 0.998 97 V HN 0.697 nan 8.190 nan 0.000 0.423 98 F N 2.875 122.752 119.950 -0.121 0.000 2.388 98 F HA 0.504 5.031 4.527 -0.001 0.000 0.358 98 F C 0.479 175.948 175.800 -0.552 0.000 1.122 98 F CA -0.560 57.248 58.000 -0.320 0.000 1.056 98 F CB 0.993 39.760 39.000 -0.390 0.000 1.155 98 F HN 0.344 nan 8.300 nan 0.000 0.461 99 C N 4.341 123.468 119.300 -0.289 0.000 2.369 99 C HA 0.586 5.045 4.460 -0.001 0.000 0.358 99 C C 0.016 174.818 174.990 -0.312 0.000 1.274 99 C CA -0.935 57.923 59.018 -0.266 0.000 1.935 99 C CB -0.649 27.037 27.740 -0.089 0.000 2.431 99 C HN 0.545 nan 8.230 nan 0.000 0.545 100 F N 0.935 120.935 119.950 0.084 0.000 2.450 100 F HA 0.394 4.920 4.527 -0.001 0.000 0.328 100 F C 1.905 177.732 175.800 0.045 0.000 1.068 100 F CA -0.814 57.223 58.000 0.061 0.000 1.007 100 F CB 0.737 39.770 39.000 0.056 0.000 1.251 100 F HN 0.674 nan 8.300 nan 0.000 0.492 101 T N -3.377 111.329 114.554 0.253 0.000 3.051 101 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 101 T C 0.825 175.594 174.700 0.115 0.000 1.127 101 T CA 1.185 63.368 62.100 0.139 0.000 1.107 101 T CB -0.517 68.411 68.868 0.101 0.000 0.898 101 T HN 0.603 nan 8.240 nan 0.000 0.517 102 D N 0.517 121.001 120.400 0.140 0.000 2.340 102 D HA 0.240 4.879 4.640 -0.001 0.000 0.217 102 D C 1.586 177.948 176.300 0.104 0.000 1.081 102 D CA 0.352 54.410 54.000 0.096 0.000 0.842 102 D CB -0.600 40.238 40.800 0.063 0.000 0.934 102 D HN 0.530 nan 8.370 nan 0.000 0.511 103 G N 0.236 109.112 108.800 0.127 0.000 2.176 103 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.253 103 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.253 103 G C 0.408 175.386 174.900 0.129 0.000 0.979 103 G CA 0.466 45.629 45.100 0.106 0.000 0.641 103 G HN 0.829 nan 8.290 nan 0.000 0.530 104 S N -0.621 115.196 115.700 0.195 0.000 2.693 104 S HA 0.794 5.263 4.470 -0.001 0.000 0.276 104 S C -0.311 174.475 174.600 0.310 0.000 1.192 104 S CA -0.222 58.122 58.200 0.241 0.000 0.994 104 S CB 2.396 65.744 63.200 0.247 0.000 1.012 104 S HN 0.443 nan 8.310 nan 0.000 0.550 105 E N -0.203 120.156 120.200 0.266 0.000 2.314 105 E HA 0.422 4.772 4.350 -0.001 0.000 0.272 105 E C -1.741 175.008 176.600 0.249 0.000 0.884 105 E CA -0.817 55.663 56.400 0.133 0.000 0.753 105 E CB 2.037 31.791 29.700 0.090 0.000 1.213 105 E HN 0.496 nan 8.360 nan 0.000 0.432 106 L N 2.840 124.182 121.223 0.198 0.000 2.260 106 L HA 0.393 4.732 4.340 -0.001 0.000 0.289 106 L C -0.961 176.157 176.870 0.412 0.000 1.057 106 L CA -0.071 54.992 54.840 0.372 0.000 0.811 106 L CB 0.324 42.604 42.059 0.368 0.000 1.184 106 L HN 0.396 nan 8.230 nan 0.000 0.429 107 R N 4.439 125.168 120.500 0.381 0.000 2.393 107 R HA 0.349 4.688 4.340 -0.001 0.000 0.310 107 R C -1.451 175.064 176.300 0.358 0.000 0.968 107 R CA -0.334 55.955 56.100 0.315 0.000 0.867 107 R CB 1.149 31.554 30.300 0.175 0.000 1.124 107 R HN 0.604 nan 8.270 nan 0.000 0.450 108 Y N 2.848 123.242 120.300 0.157 0.000 2.335 108 Y HA 0.415 4.964 4.550 -0.001 0.000 0.339 108 Y C -0.403 175.459 175.900 -0.063 0.000 0.987 108 Y CA -0.558 57.487 58.100 -0.092 0.000 1.140 108 Y CB 0.792 39.213 38.460 -0.066 0.000 1.173 108 Y HN 0.405 nan 8.280 nan 0.000 0.486 109 R N 4.002 124.097 120.500 -0.674 0.000 2.664 109 R HA 0.367 4.706 4.340 -0.001 0.000 0.286 109 R C -1.651 174.211 176.300 -0.731 0.000 0.967 109 R CA -0.946 54.822 56.100 -0.554 0.000 0.933 109 R CB 1.494 31.614 30.300 -0.300 0.000 1.146 109 R HN 0.625 nan 8.270 nan 0.000 0.468 110 D N 2.232 122.384 120.400 -0.414 0.000 2.312 110 D HA 0.034 4.673 4.640 -0.001 0.000 0.229 110 D C 0.521 176.735 176.300 -0.142 0.000 1.337 110 D CA -0.221 53.622 54.000 -0.262 0.000 0.964 110 D CB 1.459 42.177 40.800 -0.138 0.000 1.456 110 D HN 0.209 nan 8.370 nan 0.000 0.547 111 V N 3.952 123.682 119.914 -0.306 0.000 2.380 111 V HA -0.203 3.916 4.120 -0.001 0.000 0.251 111 V C 2.247 178.079 176.094 -0.437 0.000 1.063 111 V CA 1.729 63.713 62.300 -0.527 0.000 1.055 111 V CB -0.226 31.225 31.823 -0.619 0.000 0.657 111 V HN 0.483 nan 8.190 nan 0.000 0.455 112 R N -0.649 119.562 120.500 -0.482 0.000 2.300 112 R HA 0.125 4.464 4.340 -0.001 0.000 0.199 112 R C 0.778 176.690 176.300 -0.647 0.000 0.920 112 R CA -0.014 55.642 56.100 -0.739 0.000 1.046 112 R CB 0.028 29.559 30.300 -1.282 0.000 0.984 112 R HN 0.427 nan 8.270 nan 0.000 0.493 113 K N -0.803 119.387 120.400 -0.350 0.000 3.160 113 K HA -0.203 4.117 4.320 -0.001 0.000 0.280 113 K C 0.206 176.924 176.600 0.197 0.000 1.154 113 K CA 0.703 56.893 56.287 -0.162 0.000 0.822 113 K CB -1.794 30.427 32.500 -0.465 0.000 1.239 113 K HN 0.290 nan 8.250 nan 0.000 0.489 114 F N 0.254 120.239 119.950 0.058 0.000 2.569 114 F HA 0.031 4.557 4.527 -0.001 0.000 0.295 114 F C 2.018 177.881 175.800 0.105 0.000 1.115 114 F CA -0.312 57.730 58.000 0.069 0.000 1.450 114 F CB 0.332 39.354 39.000 0.036 0.000 1.107 114 F HN 0.220 nan 8.300 nan 0.000 0.563 115 G N 0.858 109.875 108.800 0.361 0.000 2.664 115 G HA2 0.340 4.299 3.960 -0.001 0.000 0.242 115 G HA3 0.340 4.299 3.960 -0.001 0.000 0.242 115 G C -0.318 174.719 174.900 0.229 0.000 1.225 115 G CA 0.002 45.301 45.100 0.332 0.000 0.849 115 G HN 0.125 nan 8.290 nan 0.000 0.581 116 T N -2.017 112.660 114.554 0.205 0.000 2.903 116 T HA 0.717 5.066 4.350 -0.001 0.000 0.299 116 T C -0.431 174.380 174.700 0.185 0.000 1.093 116 T CA -0.895 61.306 62.100 0.168 0.000 1.002 116 T CB 1.887 70.905 68.868 0.251 0.000 1.127 116 T HN 0.416 nan 8.240 nan 0.000 0.488 117 M N 2.045 121.689 119.600 0.073 0.000 2.327 117 M HA 0.440 4.919 4.480 -0.001 0.000 0.298 117 M C -1.554 174.804 176.300 0.096 0.000 1.065 117 M CA -0.565 54.838 55.300 0.172 0.000 0.916 117 M CB 2.227 34.907 32.600 0.132 0.000 1.630 117 M HN 0.792 nan 8.290 nan 0.000 0.442 118 H N 0.767 119.969 119.070 0.219 0.000 2.589 118 H HA 0.667 5.222 4.556 -0.001 0.000 0.351 118 H C -1.166 174.178 175.328 0.027 0.000 1.074 118 H CA -0.561 55.538 56.048 0.085 0.000 1.203 118 H CB 2.007 31.765 29.762 -0.007 0.000 1.558 118 H HN 0.337 nan 8.280 nan 0.000 0.522 119 V N 4.397 124.333 119.914 0.036 0.000 2.448 119 V HA 0.376 4.495 4.120 -0.001 0.000 0.295 119 V C -1.044 174.947 176.094 -0.171 0.000 1.025 119 V CA -0.655 61.616 62.300 -0.048 0.000 0.859 119 V CB 0.533 32.279 31.823 -0.128 0.000 0.988 119 V HN 0.661 nan 8.190 nan 0.000 0.431 120 Y N 1.510 121.898 120.300 0.146 0.000 2.605 120 Y HA 0.738 5.287 4.550 -0.001 0.000 0.343 120 Y C 0.548 176.482 175.900 0.056 0.000 1.036 120 Y CA -0.931 57.233 58.100 0.106 0.000 1.065 120 Y CB 1.658 40.138 38.460 0.032 0.000 1.288 120 Y HN 0.721 nan 8.280 nan 0.000 0.481 121 A N 1.612 124.569 122.820 0.227 0.000 2.531 121 A HA 0.087 4.406 4.320 -0.001 0.000 0.236 121 A C 1.196 178.842 177.584 0.102 0.000 1.062 121 A CA -0.063 52.047 52.037 0.121 0.000 0.760 121 A CB 0.169 19.222 19.000 0.087 0.000 0.995 121 A HN 0.980 nan 8.150 nan 0.000 0.501 122 K N 0.800 121.239 120.400 0.065 0.000 2.089 122 K HA -0.199 4.120 4.320 -0.001 0.000 0.210 122 K C 1.761 178.373 176.600 0.020 0.000 1.048 122 K CA 1.885 58.199 56.287 0.045 0.000 0.926 122 K CB -0.044 32.473 32.500 0.028 0.000 0.714 122 K HN 0.915 nan 8.250 nan 0.000 0.448 123 E N 0.679 120.885 120.200 0.010 0.000 2.418 123 E HA -0.175 4.175 4.350 -0.001 0.000 0.197 123 E C 1.033 177.610 176.600 -0.039 0.000 1.026 123 E CA 1.047 57.440 56.400 -0.012 0.000 0.862 123 E CB 0.125 29.820 29.700 -0.008 0.000 0.799 123 E HN 0.299 nan 8.360 nan 0.000 0.518 124 E N 0.565 120.738 120.200 -0.045 0.000 2.389 124 E HA 0.189 4.539 4.350 -0.001 0.000 0.199 124 E C 1.930 178.386 176.600 -0.240 0.000 0.978 124 E CA 0.765 57.085 56.400 -0.133 0.000 0.912 124 E CB 0.207 29.835 29.700 -0.121 0.000 0.907 124 E HN 0.328 nan 8.360 nan 0.000 0.494 125 A N 1.898 124.648 122.820 -0.118 0.000 1.917 125 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 125 A C 1.634 179.113 177.584 -0.175 0.000 1.182 125 A CA 1.961 53.940 52.037 -0.097 0.000 0.633 125 A CB -0.352 18.674 19.000 0.044 0.000 0.819 125 A HN 0.034 nan 8.150 nan 0.000 0.448 126 D N -0.995 119.324 120.400 -0.134 0.000 2.347 126 D HA -0.035 4.604 4.640 -0.001 0.000 0.213 126 D C 1.691 177.903 176.300 -0.148 0.000 0.985 126 D CA 0.987 54.911 54.000 -0.127 0.000 0.879 126 D CB -0.120 40.631 40.800 -0.082 0.000 0.919 126 D HN 0.780 nan 8.370 nan 0.000 0.526 127 R N -0.238 120.152 120.500 -0.184 0.000 2.509 127 R HA 0.279 4.618 4.340 -0.001 0.000 0.300 127 R C 0.357 176.520 176.300 -0.229 0.000 0.985 127 R CA -0.407 55.591 56.100 -0.170 0.000 1.092 127 R CB 0.748 30.970 30.300 -0.129 0.000 1.237 127 R HN -0.177 nan 8.270 nan 0.000 0.546 128 R N 1.248 121.542 120.500 -0.343 0.000 2.892 128 R HA 0.491 4.830 4.340 -0.001 0.000 0.265 128 R C -2.829 173.288 176.300 -0.305 0.000 1.025 128 R CA -2.622 53.236 56.100 -0.405 0.000 0.982 128 R CB 1.129 30.919 30.300 -0.850 0.000 1.185 128 R HN -0.072 nan 8.270 nan 0.000 0.484 129 P HA 0.107 nan 4.420 nan 0.000 0.269 129 P C -1.854 175.304 177.300 -0.237 0.000 1.209 129 P CA -0.942 62.065 63.100 -0.156 0.000 0.776 129 P CB 0.418 32.084 31.700 -0.058 0.000 0.876 130 P HA 0.124 nan 4.420 nan 0.000 0.257 130 P C 1.034 178.146 177.300 -0.313 0.000 1.241 130 P CA 0.570 63.510 63.100 -0.267 0.000 0.816 130 P CB 0.314 31.895 31.700 -0.197 0.000 1.150 131 L N -0.529 120.460 121.223 -0.390 0.000 2.240 131 L HA 0.026 4.365 4.340 -0.001 0.000 0.211 131 L C 2.604 179.376 176.870 -0.163 0.000 1.106 131 L CA 1.041 55.690 54.840 -0.319 0.000 0.793 131 L CB -1.016 40.863 42.059 -0.301 0.000 0.927 131 L HN -0.068 nan 8.230 nan 0.000 0.446 132 A N 0.736 123.463 122.820 -0.154 0.000 1.940 132 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 132 A C 2.274 179.821 177.584 -0.061 0.000 1.176 132 A CA 2.177 54.149 52.037 -0.108 0.000 0.631 132 A CB -0.639 18.290 19.000 -0.119 0.000 0.814 132 A HN 0.478 nan 8.150 nan 0.000 0.446 133 E N -0.450 119.725 120.200 -0.043 0.000 2.479 133 E HA 0.467 4.816 4.350 -0.001 0.000 0.193 133 E C 0.613 177.221 176.600 0.014 0.000 1.049 133 E CA -0.107 56.288 56.400 -0.009 0.000 0.870 133 E CB -0.649 29.053 29.700 0.003 0.000 0.944 133 E HN 0.656 nan 8.360 nan 0.000 0.492 134 L N 0.846 122.079 121.223 0.016 0.000 2.485 134 L HA 0.413 4.752 4.340 -0.001 0.000 0.275 134 L C 1.430 178.320 176.870 0.033 0.000 1.207 134 L CA -0.342 54.526 54.840 0.045 0.000 0.855 134 L CB 1.002 43.097 42.059 0.060 0.000 1.114 134 L HN 0.372 nan 8.230 nan 0.000 0.485 135 G N 2.759 111.582 108.800 0.038 0.000 2.588 135 G HA2 0.361 4.320 3.960 -0.001 0.000 0.278 135 G HA3 0.361 4.320 3.960 -0.001 0.000 0.278 135 G C -2.454 172.461 174.900 0.025 0.000 1.307 135 G CA -0.848 44.271 45.100 0.032 0.000 1.016 135 G HN 0.431 nan 8.290 nan 0.000 0.503 136 P HA 0.158 nan 4.420 nan 0.000 0.272 136 P C -0.435 176.867 177.300 0.002 0.000 1.230 136 P CA -0.369 62.761 63.100 0.051 0.000 0.788 136 P CB 0.809 32.591 31.700 0.137 0.000 0.949 137 E N 2.866 123.080 120.200 0.024 0.000 2.366 137 E HA 0.026 4.375 4.350 -0.001 0.000 0.266 137 E C -1.351 175.265 176.600 0.028 0.000 1.015 137 E CA -1.444 54.957 56.400 0.002 0.000 0.906 137 E CB 0.158 29.865 29.700 0.011 0.000 0.979 137 E HN 0.349 nan 8.360 nan 0.000 0.443 138 P HA -0.082 nan 4.420 nan 0.000 0.223 138 P C 0.876 178.289 177.300 0.188 0.000 1.151 138 P CA 0.829 63.945 63.100 0.026 0.000 0.787 138 P CB 0.346 32.057 31.700 0.019 0.000 0.788 139 L N -0.337 120.929 121.223 0.072 0.000 2.688 139 L HA 0.155 4.494 4.340 -0.001 0.000 0.234 139 L C 1.089 178.003 176.870 0.073 0.000 1.192 139 L CA -0.171 54.703 54.840 0.057 0.000 0.984 139 L CB -0.369 41.682 42.059 -0.014 0.000 1.232 139 L HN 0.023 nan 8.230 nan 0.000 0.465 140 S N -2.431 113.339 115.700 0.116 0.000 2.638 140 S HA 0.532 5.001 4.470 -0.001 0.000 0.302 140 S C -2.104 172.577 174.600 0.135 0.000 1.096 140 S CA -1.296 56.964 58.200 0.100 0.000 0.953 140 S CB 1.887 65.133 63.200 0.077 0.000 1.107 140 S HN -0.197 nan 8.310 nan 0.000 0.503 141 P HA 0.092 nan 4.420 nan 0.000 0.225 141 P C 1.229 178.583 177.300 0.090 0.000 1.148 141 P CA 1.211 64.359 63.100 0.080 0.000 0.779 141 P CB -0.205 31.522 31.700 0.045 0.000 0.780 142 A N -1.408 121.479 122.820 0.112 0.000 2.121 142 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 142 A C 0.852 178.561 177.584 0.208 0.000 1.154 142 A CA 0.294 52.403 52.037 0.120 0.000 0.679 142 A CB -1.230 17.830 19.000 0.099 0.000 0.795 142 A HN 0.265 nan 8.150 nan 0.000 0.458 143 F N 1.656 121.654 119.950 0.080 0.000 2.361 143 F HA 0.474 5.000 4.527 -0.000 0.000 0.364 143 F C 0.349 176.261 175.800 0.186 0.000 1.120 143 F CA -0.298 57.777 58.000 0.126 0.000 1.102 143 F CB 0.839 39.926 39.000 0.145 0.000 1.183 143 F HN 0.141 nan 8.300 nan 0.000 0.476 144 S N 4.880 120.370 115.700 -0.349 0.000 2.661 144 S HA 0.564 5.033 4.470 -0.001 0.000 0.285 144 S C -2.483 171.652 174.600 -0.775 0.000 1.138 144 S CA -1.510 56.337 58.200 -0.587 0.000 0.855 144 S CB 1.998 65.021 63.200 -0.295 0.000 1.136 144 S HN 0.314 nan 8.310 nan 0.000 0.484 145 P HA -0.041 nan 4.420 nan 0.000 0.216 145 P C 1.595 178.733 177.300 -0.270 0.000 1.150 145 P CA 2.155 64.954 63.100 -0.502 0.000 0.837 145 P CB -0.251 31.214 31.700 -0.391 0.000 0.786 146 A N -0.659 122.026 122.820 -0.226 0.000 1.940 146 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 146 A C 2.334 179.869 177.584 -0.082 0.000 1.176 146 A CA 1.867 53.829 52.037 -0.125 0.000 0.631 146 A CB -1.724 17.215 19.000 -0.101 0.000 0.814 146 A HN 0.053 nan 8.150 nan 0.000 0.446 147 V N -0.534 119.329 119.914 -0.084 0.000 2.427 147 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 147 V C 2.457 178.582 176.094 0.051 0.000 1.051 147 V CA 1.856 64.163 62.300 0.012 0.000 1.048 147 V CB -0.671 31.209 31.823 0.094 0.000 0.666 147 V HN 0.556 nan 8.190 nan 0.000 0.456 148 L N 0.729 121.957 121.223 0.009 0.000 2.027 148 L HA -0.005 4.334 4.340 -0.001 0.000 0.206 148 L C 2.486 179.369 176.870 0.022 0.000 1.074 148 L CA 2.298 57.178 54.840 0.067 0.000 0.745 148 L CB -1.039 41.038 42.059 0.030 0.000 0.898 148 L HN 0.231 nan 8.230 nan 0.000 0.433 149 A N -1.083 121.725 122.820 -0.021 0.000 1.933 149 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 149 A C 2.282 179.862 177.584 -0.006 0.000 1.175 149 A CA 1.633 53.659 52.037 -0.019 0.000 0.628 149 A CB -0.680 18.296 19.000 -0.039 0.000 0.814 149 A HN 0.539 nan 8.150 nan 0.000 0.444 150 E N -0.036 120.162 120.200 -0.003 0.000 2.118 150 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 150 E C 2.036 178.644 176.600 0.013 0.000 0.992 150 E CA 1.019 57.421 56.400 0.003 0.000 0.804 150 E CB -0.146 29.558 29.700 0.006 0.000 0.741 150 E HN 0.426 nan 8.360 nan 0.000 0.458 151 R N -0.340 120.174 120.500 0.024 0.000 2.100 151 R HA 0.107 4.446 4.340 -0.001 0.000 0.220 151 R C 2.227 178.539 176.300 0.019 0.000 1.091 151 R CA 0.915 57.031 56.100 0.026 0.000 0.986 151 R CB -0.658 29.666 30.300 0.041 0.000 0.888 151 R HN 0.162 nan 8.270 nan 0.000 0.444 152 A N 0.630 123.461 122.820 0.018 0.000 1.969 152 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 152 A C 2.212 179.798 177.584 0.005 0.000 1.169 152 A CA 1.296 53.340 52.037 0.011 0.000 0.635 152 A CB -0.554 18.451 19.000 0.009 0.000 0.810 152 A HN 0.135 nan 8.150 nan 0.000 0.445 153 V N -0.147 119.768 119.914 0.002 0.000 2.970 153 V HA -0.099 4.021 4.120 -0.001 0.000 0.260 153 V C 1.708 177.802 176.094 0.000 0.000 1.100 153 V CA 2.021 64.320 62.300 -0.001 0.000 1.122 153 V CB -0.543 31.277 31.823 -0.005 0.000 0.721 153 V HN 0.596 nan 8.190 nan 0.000 0.483 154 K N -0.234 120.168 120.400 0.003 0.000 2.374 154 K HA 0.174 4.493 4.320 -0.001 0.000 0.196 154 K C 0.461 177.064 176.600 0.004 0.000 1.023 154 K CA 0.325 56.614 56.287 0.004 0.000 1.103 154 K CB 0.528 33.031 32.500 0.006 0.000 0.848 154 K HN 0.440 nan 8.250 nan 0.000 0.528 155 T N -0.551 114.005 114.554 0.004 0.000 2.933 155 T HA 0.115 4.464 4.350 -0.001 0.000 0.305 155 T C -0.246 174.455 174.700 0.002 0.000 1.092 155 T CA -0.613 61.490 62.100 0.004 0.000 1.008 155 T CB 1.780 70.653 68.868 0.007 0.000 1.102 155 T HN -0.277 nan 8.240 nan 0.000 0.469 156 K N 2.084 122.485 120.400 0.001 0.000 2.404 156 K HA 0.190 4.509 4.320 -0.001 0.000 0.194 156 K C 1.128 177.728 176.600 -0.001 0.000 1.023 156 K CA -0.258 56.029 56.287 -0.001 0.000 1.094 156 K CB -0.340 32.158 32.500 -0.002 0.000 0.841 156 K HN 0.721 nan 8.250 nan 0.000 0.523 157 R N 1.306 121.807 120.500 0.002 0.000 2.756 157 R HA 0.097 4.437 4.340 -0.001 0.000 0.264 157 R C 0.287 176.588 176.300 0.001 0.000 1.026 157 R CA 0.482 56.583 56.100 0.003 0.000 1.121 157 R CB 0.085 30.389 30.300 0.007 0.000 0.999 157 R HN 0.161 nan 8.270 nan 0.000 0.449 158 S N 1.300 116.999 115.700 -0.001 0.000 2.563 158 S HA -0.074 4.395 4.470 -0.001 0.000 0.284 158 S C 1.204 175.805 174.600 0.002 0.000 1.331 158 S CA -0.326 57.871 58.200 -0.005 0.000 1.047 158 S CB 1.518 64.713 63.200 -0.008 0.000 0.859 158 S HN 0.614 nan 8.310 nan 0.000 0.514 159 V N 2.935 122.848 119.914 -0.001 0.000 2.490 159 V HA -0.163 3.956 4.120 -0.001 0.000 0.250 159 V C 2.553 178.654 176.094 0.013 0.000 1.061 159 V CA 2.516 64.819 62.300 0.005 0.000 1.064 159 V CB -0.985 30.840 31.823 0.003 0.000 0.670 159 V HN 1.083 nan 8.190 nan 0.000 0.461 160 K N 0.126 120.537 120.400 0.019 0.000 2.026 160 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 160 K C 2.148 178.769 176.600 0.035 0.000 1.048 160 K CA 1.756 58.065 56.287 0.037 0.000 0.929 160 K CB -0.557 31.971 32.500 0.047 0.000 0.713 160 K HN 0.525 nan 8.250 nan 0.000 0.439 161 A N 1.122 123.957 122.820 0.025 0.000 1.940 161 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 161 A C 2.091 179.690 177.584 0.024 0.000 1.176 161 A CA 1.550 53.602 52.037 0.025 0.000 0.631 161 A CB -0.680 18.331 19.000 0.018 0.000 0.814 161 A HN 0.420 nan 8.150 nan 0.000 0.446 162 L N -0.288 120.946 121.223 0.018 0.000 2.017 162 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 162 L C 2.223 179.099 176.870 0.010 0.000 1.073 162 L CA 1.751 56.601 54.840 0.016 0.000 0.745 162 L CB -0.307 41.760 42.059 0.013 0.000 0.894 162 L HN 0.408 nan 8.230 nan 0.000 0.432 163 L N -1.310 119.912 121.223 -0.001 0.000 2.313 163 L HA -0.123 4.216 4.340 -0.001 0.000 0.214 163 L C 2.240 179.120 176.870 0.017 0.000 1.119 163 L CA 0.532 55.350 54.840 -0.038 0.000 0.809 163 L CB -0.401 41.608 42.059 -0.083 0.000 0.933 163 L HN 0.299 nan 8.230 nan 0.000 0.449 164 L N -0.670 120.582 121.223 0.049 0.000 2.395 164 L HA -0.032 4.307 4.340 -0.001 0.000 0.218 164 L C 0.741 177.650 176.870 0.066 0.000 1.130 164 L CA 0.140 55.025 54.840 0.075 0.000 0.826 164 L CB -0.223 41.877 42.059 0.069 0.000 0.941 164 L HN 0.156 nan 8.230 nan 0.000 0.451 165 D N 0.402 120.831 120.400 0.048 0.000 2.344 165 D HA -0.025 4.615 4.640 -0.001 0.000 0.253 165 D C 1.011 177.343 176.300 0.052 0.000 1.255 165 D CA 0.026 54.054 54.000 0.047 0.000 0.894 165 D CB 1.024 41.845 40.800 0.035 0.000 1.067 165 D HN 0.034 nan 8.370 nan 0.000 0.492 166 Q N 1.923 121.765 119.800 0.070 0.000 2.437 166 Q HA -0.090 4.249 4.340 -0.001 0.000 0.210 166 Q C 1.748 177.788 176.000 0.066 0.000 0.972 166 Q CA 0.986 56.838 55.803 0.082 0.000 0.903 166 Q CB -0.373 28.438 28.738 0.121 0.000 0.967 166 Q HN 0.684 nan 8.270 nan 0.000 0.486 167 T N -3.392 111.195 114.554 0.056 0.000 3.055 167 T HA 0.031 4.381 4.350 -0.001 0.000 0.265 167 T C 1.906 176.629 174.700 0.039 0.000 1.111 167 T CA 0.564 62.691 62.100 0.045 0.000 1.118 167 T CB -0.116 68.775 68.868 0.039 0.000 0.909 167 T HN -0.013 nan 8.240 nan 0.000 0.501 168 V N 0.574 120.509 119.914 0.035 0.000 2.302 168 V HA 0.262 4.381 4.120 -0.001 0.000 0.243 168 V C 1.157 177.265 176.094 0.023 0.000 1.036 168 V CA 1.017 63.340 62.300 0.039 0.000 1.020 168 V CB 0.198 32.041 31.823 0.033 0.000 0.657 168 V HN 0.525 nan 8.190 nan 0.000 0.453 169 V N -1.157 118.732 119.914 -0.041 0.000 3.000 169 V HA 0.802 4.921 4.120 -0.001 0.000 0.300 169 V C -1.211 174.846 176.094 -0.061 0.000 1.251 169 V CA -0.336 61.866 62.300 -0.163 0.000 0.972 169 V CB 1.812 33.306 31.823 -0.549 0.000 1.065 169 V HN 0.314 nan 8.190 nan 0.000 0.431 170 A N 3.795 126.589 122.820 -0.043 0.000 2.301 170 A HA 0.822 5.141 4.320 -0.001 0.000 0.298 170 A C 1.105 178.706 177.584 0.027 0.000 1.185 170 A CA 0.460 52.513 52.037 0.027 0.000 0.830 170 A CB 0.832 19.854 19.000 0.038 0.000 1.112 170 A HN 2.578 nan 8.150 nan 0.000 0.508 171 G N 0.931 109.756 108.800 0.041 0.000 2.421 171 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.188 171 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.188 171 G C -0.161 174.647 174.900 -0.154 0.000 1.001 171 G CA -0.370 44.668 45.100 -0.102 0.000 0.693 171 G HN 0.548 nan 8.290 nan 0.000 0.479 172 F N 1.685 121.611 119.950 -0.040 0.000 2.404 172 F HA 0.708 5.234 4.527 -0.002 0.000 0.339 172 F C 1.065 176.892 175.800 0.045 0.000 1.105 172 F CA 0.353 58.371 58.000 0.030 0.000 1.087 172 F CB 1.839 40.853 39.000 0.024 0.000 1.143 172 F HN 0.260 nan 8.300 nan 0.000 0.491 173 G N 0.291 109.217 108.800 0.210 0.000 3.243 173 G HA2 0.255 4.214 3.960 -0.001 0.000 0.248 173 G HA3 0.255 4.214 3.960 -0.001 0.000 0.248 173 G C 0.283 175.232 174.900 0.081 0.000 1.267 173 G CA -0.438 44.730 45.100 0.114 0.000 0.906 173 G HN 0.725 nan 8.290 nan 0.000 0.592 174 C N -0.405 118.914 119.300 0.031 0.000 2.413 174 C HA -0.025 4.435 4.460 -0.001 0.000 0.277 174 C C 2.914 177.898 174.990 -0.010 0.000 1.265 174 C CA 0.782 59.845 59.018 0.074 0.000 1.752 174 C CB -1.294 26.537 27.740 0.152 0.000 1.998 174 C HN 0.481 nan 8.230 nan 0.000 0.489 175 I N -0.673 119.670 120.570 -0.378 0.000 2.113 175 I HA -0.234 3.935 4.170 -0.001 0.000 0.238 175 I C 2.168 178.094 176.117 -0.318 0.000 1.070 175 I CA 2.016 62.914 61.300 -0.670 0.000 1.332 175 I CB -0.710 36.557 38.000 -1.221 0.000 1.044 175 I HN 0.351 nan 8.210 nan 0.000 0.402 176 Y N 0.008 120.324 120.300 0.027 0.000 2.439 176 Y HA -0.089 4.460 4.550 -0.001 0.000 0.292 176 Y C 2.498 178.589 175.900 0.319 0.000 1.130 176 Y CA 0.249 58.440 58.100 0.153 0.000 1.254 176 Y CB -0.437 38.020 38.460 -0.005 0.000 1.000 176 Y HN -0.077 nan 8.280 nan 0.000 0.554 177 V N 0.180 120.312 119.914 0.364 0.000 2.270 177 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 177 V C 1.690 177.931 176.094 0.245 0.000 1.043 177 V CA 2.117 64.577 62.300 0.268 0.000 1.014 177 V CB -0.491 31.446 31.823 0.189 0.000 0.645 177 V HN 0.329 nan 8.190 nan 0.000 0.447 178 D N -0.318 120.232 120.400 0.251 0.000 2.123 178 D HA -0.144 4.495 4.640 -0.001 0.000 0.196 178 D C 2.292 178.786 176.300 0.324 0.000 0.992 178 D CA 1.056 55.232 54.000 0.293 0.000 0.833 178 D CB -0.216 40.803 40.800 0.365 0.000 0.954 178 D HN 0.400 nan 8.370 nan 0.000 0.455 179 E N 0.389 120.786 120.200 0.327 0.000 2.072 179 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 179 E C 2.239 179.089 176.600 0.416 0.000 0.985 179 E CA 0.566 57.207 56.400 0.401 0.000 0.801 179 E CB -0.302 29.667 29.700 0.449 0.000 0.750 179 E HN 0.131 nan 8.360 nan 0.000 0.452 180 S N 1.153 117.070 115.700 0.362 0.000 2.368 180 S HA -0.087 4.383 4.470 -0.001 0.000 0.225 180 S C 2.172 176.895 174.600 0.206 0.000 1.030 180 S CA 0.758 59.127 58.200 0.282 0.000 0.999 180 S CB -0.215 63.128 63.200 0.239 0.000 0.844 180 S HN 0.171 nan 8.310 nan 0.000 0.459 181 L N -0.061 121.284 121.223 0.204 0.000 2.056 181 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 181 L C 2.219 179.186 176.870 0.162 0.000 1.078 181 L CA 1.239 56.170 54.840 0.151 0.000 0.749 181 L CB -0.495 41.652 42.059 0.146 0.000 0.901 181 L HN 0.284 nan 8.230 nan 0.000 0.433 182 F N 1.098 121.117 119.950 0.115 0.000 2.069 182 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 182 F C 2.672 178.470 175.800 -0.003 0.000 1.113 182 F CA 1.599 59.645 58.000 0.076 0.000 1.214 182 F CB -0.173 38.891 39.000 0.106 0.000 0.978 182 F HN -0.153 nan 8.300 nan 0.000 0.474 183 R N 0.018 120.567 120.500 0.082 0.000 2.152 183 R HA -0.057 4.282 4.340 -0.001 0.000 0.232 183 R C 2.143 178.367 176.300 -0.128 0.000 1.117 183 R CA 1.054 57.113 56.100 -0.068 0.000 0.981 183 R CB -0.608 29.785 30.300 0.155 0.000 0.870 183 R HN 0.397 nan 8.270 nan 0.000 0.451 184 A N -0.074 122.710 122.820 -0.059 0.000 2.238 184 A HA 0.245 4.564 4.320 -0.001 0.000 0.210 184 A C 1.281 178.807 177.584 -0.097 0.000 1.179 184 A CA 0.577 52.582 52.037 -0.053 0.000 0.827 184 A CB 0.090 19.091 19.000 0.002 0.000 0.856 184 A HN 0.389 nan 8.150 nan 0.000 0.488 185 G N -0.515 108.183 108.800 -0.170 0.000 2.198 185 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.257 185 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.257 185 G C -0.118 174.736 174.900 -0.077 0.000 1.042 185 G CA 0.453 45.451 45.100 -0.171 0.000 0.791 185 G HN 0.503 nan 8.290 nan 0.000 0.502 186 I N 0.205 120.753 120.570 -0.035 0.000 2.436 186 I HA 0.399 4.568 4.170 -0.001 0.000 0.289 186 I C 0.814 176.936 176.117 0.008 0.000 1.010 186 I CA -1.108 60.185 61.300 -0.011 0.000 1.098 186 I CB 1.644 39.641 38.000 -0.003 0.000 1.266 186 I HN -0.049 nan 8.210 nan 0.000 0.434 187 L N 8.104 129.317 121.223 -0.016 0.000 2.453 187 L HA 0.142 4.481 4.340 -0.001 0.000 0.272 187 L C -1.091 175.739 176.870 -0.067 0.000 1.182 187 L CA -1.029 53.775 54.840 -0.059 0.000 0.858 187 L CB 0.527 42.521 42.059 -0.108 0.000 1.120 187 L HN 0.437 nan 8.230 nan 0.000 0.474 188 P HA -0.074 nan 4.420 nan 0.000 0.225 188 P C 1.112 178.375 177.300 -0.060 0.000 1.156 188 P CA 0.885 63.961 63.100 -0.039 0.000 0.787 188 P CB 0.260 31.957 31.700 -0.006 0.000 0.802 189 G N -0.007 108.724 108.800 -0.114 0.000 2.920 189 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.208 189 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.208 189 G C 0.856 175.722 174.900 -0.057 0.000 1.159 189 G CA -0.261 44.789 45.100 -0.084 0.000 0.784 189 G HN 0.139 nan 8.290 nan 0.000 0.535 190 R N 1.062 121.531 120.500 -0.051 0.000 2.538 190 R HA 0.092 4.432 4.340 -0.001 0.000 0.282 190 R C -2.540 173.747 176.300 -0.022 0.000 1.009 190 R CA -1.276 54.804 56.100 -0.034 0.000 1.063 190 R CB 0.072 30.356 30.300 -0.028 0.000 0.945 190 R HN 0.072 nan 8.270 nan 0.000 0.414 191 P HA -0.027 nan 4.420 nan 0.000 0.265 191 P C 0.221 177.517 177.300 -0.008 0.000 1.193 191 P CA 0.294 63.388 63.100 -0.011 0.000 0.765 191 P CB 0.662 32.356 31.700 -0.010 0.000 0.823 192 A N 4.512 127.330 122.820 -0.003 0.000 1.940 192 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 192 A C 2.043 179.626 177.584 -0.002 0.000 1.176 192 A CA 2.119 54.155 52.037 -0.001 0.000 0.631 192 A CB -1.536 17.467 19.000 0.004 0.000 0.814 192 A HN 0.544 nan 8.150 nan 0.000 0.446 193 A N 0.052 122.870 122.820 -0.003 0.000 2.168 193 A HA 0.066 4.385 4.320 -0.001 0.000 0.215 193 A C 2.223 179.803 177.584 -0.006 0.000 1.152 193 A CA 1.689 53.724 52.037 -0.004 0.000 0.716 193 A CB -0.698 18.300 19.000 -0.003 0.000 0.794 193 A HN 0.983 nan 8.150 nan 0.000 0.465 194 S N -0.645 115.050 115.700 -0.007 0.000 2.562 194 S HA 0.239 4.708 4.470 -0.001 0.000 0.221 194 S C 0.506 175.099 174.600 -0.010 0.000 0.975 194 S CA -0.330 57.864 58.200 -0.009 0.000 0.918 194 S CB -0.569 62.624 63.200 -0.011 0.000 0.772 194 S HN 0.377 nan 8.310 nan 0.000 0.531 195 L N 3.461 124.678 121.223 -0.009 0.000 2.367 195 L HA 0.318 4.657 4.340 -0.001 0.000 0.275 195 L C 0.917 177.780 176.870 -0.012 0.000 1.129 195 L CA -0.576 54.258 54.840 -0.010 0.000 0.839 195 L CB 0.791 42.846 42.059 -0.008 0.000 1.133 195 L HN 0.331 nan 8.230 nan 0.000 0.453 196 S N 1.318 117.010 115.700 -0.014 0.000 2.624 196 S HA 0.158 4.627 4.470 -0.001 0.000 0.263 196 S C 1.123 175.712 174.600 -0.019 0.000 1.287 196 S CA -0.541 57.650 58.200 -0.015 0.000 0.990 196 S CB 1.499 64.690 63.200 -0.015 0.000 0.950 196 S HN 0.591 nan 8.310 nan 0.000 0.561 197 S N 0.557 116.244 115.700 -0.021 0.000 2.370 197 S HA -0.131 4.338 4.470 -0.001 0.000 0.226 197 S C 2.066 176.649 174.600 -0.028 0.000 1.033 197 S CA 1.338 59.521 58.200 -0.028 0.000 1.011 197 S CB -0.542 62.641 63.200 -0.030 0.000 0.852 197 S HN 0.724 nan 8.310 nan 0.000 0.457 198 K N 1.300 121.686 120.400 -0.023 0.000 2.057 198 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 198 K C 1.914 178.504 176.600 -0.017 0.000 1.049 198 K CA 1.527 57.801 56.287 -0.020 0.000 0.931 198 K CB -0.633 31.856 32.500 -0.018 0.000 0.714 198 K HN 0.629 nan 8.250 nan 0.000 0.440 199 E N -0.133 120.057 120.200 -0.016 0.000 2.077 199 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 199 E C 2.118 178.714 176.600 -0.007 0.000 0.989 199 E CA 1.481 57.873 56.400 -0.013 0.000 0.800 199 E CB -0.151 29.541 29.700 -0.014 0.000 0.746 199 E HN 0.333 nan 8.360 nan 0.000 0.452 200 I N 1.337 121.900 120.570 -0.012 0.000 2.226 200 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 200 I C 2.782 178.893 176.117 -0.009 0.000 1.100 200 I CA 1.838 63.131 61.300 -0.012 0.000 1.374 200 I CB -1.507 36.476 38.000 -0.028 0.000 1.057 200 I HN 0.194 nan 8.210 nan 0.000 0.413 201 E N 1.199 121.386 120.200 -0.023 0.000 2.077 201 E HA -0.281 4.068 4.350 -0.001 0.000 0.193 201 E C 2.303 178.922 176.600 0.032 0.000 0.989 201 E CA 1.649 58.037 56.400 -0.020 0.000 0.800 201 E CB -0.767 28.912 29.700 -0.035 0.000 0.746 201 E HN 0.431 nan 8.360 nan 0.000 0.452 202 R N -0.480 120.031 120.500 0.018 0.000 2.081 202 R HA -0.007 4.332 4.340 -0.001 0.000 0.235 202 R C 2.312 178.634 176.300 0.037 0.000 1.131 202 R CA 1.498 57.611 56.100 0.022 0.000 0.960 202 R CB -0.621 29.679 30.300 -0.000 0.000 0.856 202 R HN 0.427 nan 8.270 nan 0.000 0.436 203 L N 0.409 121.653 121.223 0.036 0.000 2.046 203 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 203 L C 2.312 179.220 176.870 0.063 0.000 1.077 203 L CA 2.180 57.046 54.840 0.042 0.000 0.747 203 L CB -0.947 41.131 42.059 0.031 0.000 0.896 203 L HN 0.425 nan 8.230 nan 0.000 0.432 204 H N -0.203 118.848 119.070 -0.033 0.000 2.352 204 H HA -0.224 4.332 4.556 -0.001 0.000 0.299 204 H C 2.061 177.393 175.328 0.007 0.000 1.097 204 H CA 2.092 58.099 56.048 -0.068 0.000 1.311 204 H CB 0.064 29.684 29.762 -0.236 0.000 1.377 204 H HN 0.627 nan 8.280 nan 0.000 0.504 205 E N 0.045 120.284 120.200 0.065 0.000 2.051 205 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 205 E C 2.008 178.615 176.600 0.011 0.000 0.991 205 E CA 1.167 57.589 56.400 0.036 0.000 0.799 205 E CB 0.179 29.926 29.700 0.078 0.000 0.748 205 E HN 0.484 nan 8.360 nan 0.000 0.449 206 E N 0.108 120.335 120.200 0.045 0.000 2.152 206 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 206 E C 2.114 178.789 176.600 0.126 0.000 0.983 206 E CA 0.790 57.243 56.400 0.088 0.000 0.818 206 E CB -0.195 29.562 29.700 0.095 0.000 0.758 206 E HN 0.448 nan 8.360 nan 0.000 0.467 207 M N 0.138 119.800 119.600 0.104 0.000 2.086 207 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 207 M C 2.399 178.861 176.300 0.270 0.000 1.067 207 M CA 1.169 56.598 55.300 0.215 0.000 1.116 207 M CB -0.281 32.342 32.600 0.038 0.000 1.348 207 M HN -0.061 nan 8.290 nan 0.000 0.407 208 V N 0.304 120.269 119.914 0.085 0.000 2.343 208 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 208 V C 2.589 178.696 176.094 0.022 0.000 1.051 208 V CA 2.026 64.350 62.300 0.040 0.000 1.036 208 V CB -1.206 30.564 31.823 -0.088 0.000 0.654 208 V HN 0.524 nan 8.190 nan 0.000 0.451 209 A N -0.414 122.428 122.820 0.037 0.000 1.898 209 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 209 A C 2.402 180.009 177.584 0.038 0.000 1.181 209 A CA 2.363 54.426 52.037 0.044 0.000 0.620 209 A CB -0.911 18.135 19.000 0.077 0.000 0.819 209 A HN 0.492 nan 8.150 nan 0.000 0.442 210 T N -0.078 114.525 114.554 0.082 0.000 2.708 210 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 210 T C 1.815 176.351 174.700 -0.273 0.000 1.037 210 T CA 1.590 63.731 62.100 0.067 0.000 1.146 210 T CB -0.295 68.715 68.868 0.235 0.000 0.865 210 T HN 0.304 nan 8.240 nan 0.000 0.435 211 I N 1.290 121.684 120.570 -0.294 0.000 2.315 211 I HA 0.031 4.200 4.170 -0.001 0.000 0.248 211 I C 2.474 178.314 176.117 -0.461 0.000 1.117 211 I CA 0.924 61.865 61.300 -0.598 0.000 1.404 211 I CB -0.681 36.935 38.000 -0.640 0.000 1.071 211 I HN 0.275 nan 8.210 nan 0.000 0.419 212 G N -0.595 108.052 108.800 -0.256 0.000 2.402 212 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 212 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 212 G C 1.558 176.344 174.900 -0.189 0.000 1.162 212 G CA 0.668 45.657 45.100 -0.185 0.000 0.777 212 G HN 0.435 nan 8.290 nan 0.000 0.539 213 E N 0.517 120.615 120.200 -0.171 0.000 2.077 213 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 213 E C 2.902 179.356 176.600 -0.244 0.000 0.989 213 E CA 0.834 57.174 56.400 -0.100 0.000 0.800 213 E CB -0.180 29.576 29.700 0.094 0.000 0.746 213 E HN 0.409 nan 8.360 nan 0.000 0.452 214 A N 0.847 123.248 122.820 -0.698 0.000 1.930 214 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 214 A C 2.474 179.817 177.584 -0.402 0.000 1.175 214 A CA 0.969 52.460 52.037 -0.909 0.000 0.627 214 A CB -0.531 17.606 19.000 -1.439 0.000 0.815 214 A HN 0.110 nan 8.150 nan 0.000 0.443 215 V N 0.175 119.874 119.914 -0.358 0.000 2.295 215 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 215 V C 2.658 178.686 176.094 -0.109 0.000 1.049 215 V CA 2.040 64.213 62.300 -0.213 0.000 1.024 215 V CB -0.651 31.053 31.823 -0.199 0.000 0.648 215 V HN 0.528 nan 8.190 nan 0.000 0.447 216 M N -0.433 119.110 119.600 -0.094 0.000 2.279 216 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 216 M C 1.742 178.048 176.300 0.009 0.000 1.062 216 M CA 1.610 56.889 55.300 -0.035 0.000 1.099 216 M CB -0.884 31.699 32.600 -0.028 0.000 1.394 216 M HN 0.323 nan 8.290 nan 0.000 0.426 217 K N -0.254 120.165 120.400 0.033 0.000 2.410 217 K HA 0.261 4.580 4.320 -0.001 0.000 0.200 217 K C 0.805 177.483 176.600 0.130 0.000 1.023 217 K CA 0.356 56.711 56.287 0.113 0.000 1.149 217 K CB 0.263 32.895 32.500 0.220 0.000 0.859 217 K HN 0.498 nan 8.250 nan 0.000 0.514 218 G N 1.350 110.199 108.800 0.081 0.000 2.147 218 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.244 218 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.244 218 G C 0.428 175.453 174.900 0.208 0.000 1.005 218 G CA 0.137 45.312 45.100 0.126 0.000 0.713 218 G HN 0.694 nan 8.290 nan 0.000 0.515 219 G N -1.824 107.034 108.800 0.097 0.000 2.757 219 G HA2 0.293 4.252 3.960 -0.001 0.000 0.638 219 G HA3 0.293 4.252 3.960 -0.001 0.000 0.638 219 G C -0.175 174.837 174.900 0.186 0.000 1.344 219 G CA 0.144 45.257 45.100 0.022 0.000 0.855 219 G HN 1.625 nan 8.290 nan 0.000 0.537 220 S N 0.250 116.006 115.700 0.093 0.000 2.438 220 S HA 0.646 5.115 4.470 -0.001 0.000 0.316 220 S C 0.235 174.936 174.600 0.168 0.000 1.084 220 S CA -0.187 58.106 58.200 0.156 0.000 1.107 220 S CB 1.569 64.822 63.200 0.088 0.000 0.981 220 S HN 0.833 nan 8.310 nan 0.000 0.466 221 T N 3.110 117.791 114.554 0.212 0.000 2.762 221 T HA 0.296 4.645 4.350 -0.001 0.000 0.303 221 T C 1.258 176.001 174.700 0.072 0.000 0.977 221 T CA -0.457 61.767 62.100 0.206 0.000 0.961 221 T CB 0.453 69.404 68.868 0.138 0.000 0.944 221 T HN 0.558 nan 8.240 nan 0.000 0.481 222 V N 1.605 121.564 119.914 0.075 0.000 3.572 222 V HA 0.441 4.561 4.120 -0.001 0.000 0.260 222 V C 1.281 177.415 176.094 0.066 0.000 1.324 222 V CA 0.089 62.426 62.300 0.062 0.000 1.068 222 V CB -0.035 31.854 31.823 0.110 0.000 0.837 222 V HN 0.608 nan 8.190 nan 0.000 0.450 223 R N 1.162 121.703 120.500 0.068 0.000 4.528 223 R HA 0.252 4.591 4.340 -0.001 0.000 0.121 223 R C 1.655 177.977 176.300 0.037 0.000 0.727 223 R CA 1.059 57.188 56.100 0.049 0.000 0.977 223 R CB 0.022 30.354 30.300 0.053 0.000 1.506 223 R HN 0.481 nan 8.270 nan 0.000 0.428 224 T N -2.374 112.213 114.554 0.054 0.000 3.087 224 T HA 0.195 4.544 4.350 -0.001 0.000 0.283 224 T C -0.192 174.541 174.700 0.054 0.000 0.956 224 T CA -0.403 61.715 62.100 0.030 0.000 0.894 224 T CB -0.045 68.825 68.868 0.003 0.000 1.160 224 T HN 0.179 nan 8.240 nan 0.000 0.532 225 Y N 3.568 123.864 120.300 -0.007 0.000 2.359 225 Y HA 0.523 5.073 4.550 -0.001 0.000 0.330 225 Y C -0.375 175.531 175.900 0.010 0.000 1.143 225 Y CA -0.665 57.436 58.100 0.003 0.000 1.318 225 Y CB 0.833 39.297 38.460 0.006 0.000 1.234 225 Y HN 0.261 nan 8.280 nan 0.000 0.522 226 V N 3.262 122.646 119.914 -0.884 0.000 3.159 226 V HA 0.527 4.646 4.120 -0.001 0.000 0.308 226 V C -0.844 174.764 176.094 -0.810 0.000 1.190 226 V CA -1.190 60.597 62.300 -0.854 0.000 1.037 226 V CB 1.451 33.076 31.823 -0.330 0.000 1.060 226 V HN 0.996 nan 8.190 nan 0.000 0.437 227 N N 0.362 118.778 118.700 -0.473 0.000 2.285 227 N HA 0.191 4.930 4.740 -0.001 0.000 0.262 227 N C 0.846 176.320 175.510 -0.061 0.000 1.299 227 N CA 0.614 53.570 53.050 -0.157 0.000 0.930 227 N CB -0.344 38.122 38.487 -0.034 0.000 1.157 227 N HN 0.722 nan 8.380 nan 0.000 0.532 228 T N -0.704 113.863 114.554 0.023 0.000 2.929 228 T HA -0.103 4.247 4.350 -0.001 0.000 0.271 228 T C 0.993 175.714 174.700 0.035 0.000 1.085 228 T CA 1.332 63.468 62.100 0.060 0.000 1.125 228 T CB -0.225 68.699 68.868 0.092 0.000 0.874 228 T HN 0.466 nan 8.240 nan 0.000 0.494 229 Q N -0.047 119.760 119.800 0.010 0.000 2.403 229 Q HA 0.356 4.695 4.340 -0.001 0.000 0.203 229 Q C 1.571 177.562 176.000 -0.014 0.000 0.932 229 Q CA 0.445 56.251 55.803 0.006 0.000 0.945 229 Q CB 0.071 28.813 28.738 0.006 0.000 1.045 229 Q HN 0.536 nan 8.270 nan 0.000 0.511 230 G N 0.227 109.003 108.800 -0.039 0.000 2.141 230 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.242 230 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.242 230 G C -0.410 174.446 174.900 -0.074 0.000 0.982 230 G CA -0.080 44.984 45.100 -0.060 0.000 0.662 230 G HN 0.372 nan 8.290 nan 0.000 0.527 231 E N 0.574 120.728 120.200 -0.077 0.000 2.227 231 E HA 0.606 4.955 4.350 -0.001 0.000 0.282 231 E C 0.762 177.300 176.600 -0.105 0.000 1.015 231 E CA -0.044 56.320 56.400 -0.061 0.000 0.823 231 E CB 1.356 31.041 29.700 -0.024 0.000 1.081 231 E HN 0.623 nan 8.360 nan 0.000 0.396 232 A N 2.809 125.590 122.820 -0.064 0.000 2.425 232 A HA 0.428 4.747 4.320 -0.001 0.000 0.242 232 A C 0.727 178.332 177.584 0.035 0.000 1.077 232 A CA 0.225 52.233 52.037 -0.048 0.000 0.781 232 A CB 0.339 19.342 19.000 0.006 0.000 1.020 232 A HN 0.688 nan 8.150 nan 0.000 0.494 233 G N -0.656 108.226 108.800 0.136 0.000 2.653 233 G HA2 0.404 4.363 3.960 -0.001 0.000 0.265 233 G HA3 0.404 4.363 3.960 -0.001 0.000 0.265 233 G C 0.794 175.801 174.900 0.179 0.000 1.237 233 G CA 0.530 45.769 45.100 0.232 0.000 0.946 233 G HN 1.400 nan 8.290 nan 0.000 0.522 234 T N -3.556 111.127 114.554 0.215 0.000 3.058 234 T HA 0.128 4.477 4.350 -0.001 0.000 0.278 234 T C 1.466 176.332 174.700 0.277 0.000 0.974 234 T CA -0.149 62.095 62.100 0.240 0.000 0.893 234 T CB -0.147 68.898 68.868 0.295 0.000 1.138 234 T HN 0.277 nan 8.240 nan 0.000 0.529 235 F N 3.247 123.281 119.950 0.139 0.000 2.365 235 F HA -0.067 4.459 4.527 -0.002 0.000 0.300 235 F C 2.678 178.543 175.800 0.109 0.000 1.090 235 F CA 1.264 59.371 58.000 0.178 0.000 1.408 235 F CB 0.074 39.149 39.000 0.126 0.000 1.060 235 F HN 0.184 nan 8.300 nan 0.000 0.534 236 Q N -0.404 119.378 119.800 -0.029 0.000 2.297 236 Q HA -0.249 4.090 4.340 -0.001 0.000 0.208 236 Q C 1.137 176.926 176.000 -0.353 0.000 0.981 236 Q CA 1.682 57.365 55.803 -0.201 0.000 0.876 236 Q CB -1.259 27.340 28.738 -0.231 0.000 0.921 236 Q HN 0.519 nan 8.270 nan 0.000 0.446 237 H N -0.075 118.886 119.070 -0.182 0.000 2.555 237 H HA 0.066 4.621 4.556 -0.002 0.000 0.269 237 H C 0.351 175.286 175.328 -0.655 0.000 0.988 237 H CA 0.856 56.684 56.048 -0.367 0.000 1.178 237 H CB 0.038 29.581 29.762 -0.365 0.000 1.373 237 H HN 0.586 nan 8.280 nan 0.000 0.588 238 H N -0.352 118.442 119.070 -0.459 0.000 2.528 238 H HA 0.260 4.815 4.556 -0.001 0.000 0.282 238 H C 0.213 175.079 175.328 -0.770 0.000 1.097 238 H CA -0.194 55.449 56.048 -0.675 0.000 1.121 238 H CB 0.403 29.644 29.762 -0.867 0.000 1.590 238 H HN 0.033 nan 8.280 nan 0.000 0.553 239 L N 0.713 121.655 121.223 -0.467 0.000 2.331 239 L HA 0.073 4.412 4.340 -0.001 0.000 0.278 239 L C 0.460 177.114 176.870 -0.360 0.000 1.106 239 L CA -0.162 54.507 54.840 -0.286 0.000 0.824 239 L CB 0.683 42.666 42.059 -0.127 0.000 1.142 239 L HN 0.302 nan 8.230 nan 0.000 0.443 240 Y N 1.818 122.008 120.300 -0.183 0.000 2.389 240 Y HA -0.059 4.490 4.550 -0.001 0.000 0.292 240 Y C 1.774 177.399 175.900 -0.458 0.000 1.117 240 Y CA 0.962 58.816 58.100 -0.412 0.000 1.195 240 Y CB 0.241 38.209 38.460 -0.820 0.000 1.076 240 Y HN 0.525 nan 8.280 nan 0.000 0.548 241 V N -4.916 114.905 119.914 -0.155 0.000 3.251 241 V HA 0.196 4.315 4.120 -0.001 0.000 0.239 241 V C 0.153 176.153 176.094 -0.156 0.000 1.332 241 V CA -0.364 61.863 62.300 -0.123 0.000 1.224 241 V CB -0.899 30.913 31.823 -0.019 0.000 1.004 241 V HN 0.056 nan 8.190 nan 0.000 0.464 242 Y N 3.686 123.830 120.300 -0.260 0.000 2.650 242 Y HA 0.463 5.013 4.550 -0.001 0.000 0.331 242 Y C 1.397 176.949 175.900 -0.580 0.000 1.165 242 Y CA 1.330 59.090 58.100 -0.567 0.000 1.473 242 Y CB 0.372 38.642 38.460 -0.315 0.000 1.224 242 Y HN 0.683 nan 8.280 nan 0.000 0.533 243 G N 5.218 113.077 108.800 -1.570 0.000 2.168 243 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.263 243 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.263 243 G C 0.936 175.637 174.900 -0.332 0.000 0.977 243 G CA 0.466 45.105 45.100 -0.769 0.000 0.659 243 G HN 0.698 nan 8.290 nan 0.000 0.533 244 R N 0.495 120.829 120.500 -0.277 0.000 2.466 244 R HA 0.118 4.457 4.340 -0.001 0.000 0.279 244 R C 1.074 177.327 176.300 -0.078 0.000 0.976 244 R CA 0.125 56.139 56.100 -0.142 0.000 1.081 244 R CB 0.225 30.441 30.300 -0.139 0.000 1.215 244 R HN 0.718 nan 8.270 nan 0.000 0.546 245 Q N 0.606 120.390 119.800 -0.027 0.000 2.283 245 Q HA -0.006 4.334 4.340 -0.001 0.000 0.301 245 Q C 0.693 176.665 176.000 -0.046 0.000 1.063 245 Q CA 1.427 57.215 55.803 -0.025 0.000 0.952 245 Q CB 0.663 29.398 28.738 -0.005 0.000 1.166 245 Q HN 0.360 nan 8.270 nan 0.000 0.381 246 G N 2.990 111.757 108.800 -0.054 0.000 2.253 246 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.251 246 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.251 246 G C -0.009 174.867 174.900 -0.040 0.000 0.998 246 G CA 0.186 45.260 45.100 -0.045 0.000 0.621 246 G HN 0.694 nan 8.290 nan 0.000 0.524 247 N N 1.871 120.543 118.700 -0.045 0.000 2.493 247 N HA 0.517 5.256 4.740 -0.001 0.000 0.275 247 N C -2.802 172.687 175.510 -0.035 0.000 1.186 247 N CA -1.309 51.717 53.050 -0.041 0.000 0.978 247 N CB 0.965 39.421 38.487 -0.051 0.000 1.184 247 N HN 0.099 nan 8.380 nan 0.000 0.487 248 P HA 0.037 nan 4.420 nan 0.000 0.271 248 P C 0.175 177.473 177.300 -0.002 0.000 1.216 248 P CA -0.433 62.662 63.100 -0.007 0.000 0.776 248 P CB 0.376 32.077 31.700 0.001 0.000 0.881 249 C N 4.553 123.866 119.300 0.020 0.000 2.611 249 C HA -0.008 4.451 4.460 -0.001 0.000 0.416 249 C C 1.916 176.954 174.990 0.080 0.000 1.366 249 C CA 0.264 59.313 59.018 0.051 0.000 1.761 249 C CB -1.074 26.739 27.740 0.122 0.000 2.619 249 C HN 0.608 nan 8.230 nan 0.000 0.606 250 K N 2.809 123.274 120.400 0.108 0.000 2.365 250 K HA -0.037 4.282 4.320 -0.001 0.000 0.199 250 K C 2.067 178.779 176.600 0.187 0.000 1.045 250 K CA 1.262 57.631 56.287 0.137 0.000 0.962 250 K CB 0.110 32.709 32.500 0.164 0.000 0.759 250 K HN 0.693 nan 8.250 nan 0.000 0.469 251 R N -0.524 120.118 120.500 0.237 0.000 2.167 251 R HA 0.046 4.385 4.340 -0.001 0.000 0.201 251 R C 2.262 178.641 176.300 0.132 0.000 1.024 251 R CA 1.194 57.415 56.100 0.201 0.000 1.053 251 R CB 0.277 30.721 30.300 0.240 0.000 0.987 251 R HN 0.337 nan 8.270 nan 0.000 0.493 252 C N -3.093 116.286 119.300 0.131 0.000 3.757 252 C HA 0.525 4.985 4.460 -0.001 0.000 0.358 252 C C 1.470 176.501 174.990 0.068 0.000 1.484 252 C CA 0.156 59.227 59.018 0.088 0.000 1.862 252 C CB 0.676 28.467 27.740 0.085 0.000 2.654 252 C HN 0.605 nan 8.230 nan 0.000 0.699 253 G N 1.381 110.223 108.800 0.070 0.000 2.179 253 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.260 253 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.260 253 G C 0.060 174.981 174.900 0.035 0.000 0.977 253 G CA 0.608 45.735 45.100 0.044 0.000 0.641 253 G HN 0.692 nan 8.290 nan 0.000 0.533 254 T N 3.308 117.889 114.554 0.045 0.000 2.916 254 T HA 0.444 4.793 4.350 -0.001 0.000 0.303 254 T C -2.045 172.664 174.700 0.015 0.000 1.025 254 T CA -0.255 61.864 62.100 0.032 0.000 1.142 254 T CB 1.336 70.233 68.868 0.048 0.000 0.947 254 T HN 0.103 nan 8.240 nan 0.000 0.544 255 P HA 0.096 nan 4.420 nan 0.000 0.264 255 P C -0.051 177.215 177.300 -0.057 0.000 1.193 255 P CA -0.413 62.670 63.100 -0.028 0.000 0.763 255 P CB 0.230 31.911 31.700 -0.031 0.000 0.810 256 I N 3.281 123.809 120.570 -0.069 0.000 2.648 256 I HA 0.029 4.198 4.170 -0.001 0.000 0.284 256 I C 1.212 177.219 176.117 -0.183 0.000 1.153 256 I CA 0.403 61.633 61.300 -0.116 0.000 1.426 256 I CB -0.437 37.511 38.000 -0.085 0.000 1.381 256 I HN 0.398 nan 8.210 nan 0.000 0.571 257 E N 5.282 125.257 120.200 -0.374 0.000 2.222 257 E HA 0.484 4.833 4.350 -0.001 0.000 0.267 257 E C -0.569 175.789 176.600 -0.404 0.000 0.963 257 E CA -0.983 55.150 56.400 -0.445 0.000 0.837 257 E CB 2.545 31.851 29.700 -0.656 0.000 1.183 257 E HN 0.334 nan 8.360 nan 0.000 0.403 258 K N 1.361 121.632 120.400 -0.216 0.000 2.471 258 K HA 0.359 4.678 4.320 -0.001 0.000 0.252 258 K C -1.218 175.356 176.600 -0.042 0.000 0.938 258 K CA -0.234 55.952 56.287 -0.169 0.000 0.796 258 K CB 1.551 33.913 32.500 -0.230 0.000 1.161 258 K HN 0.712 nan 8.250 nan 0.000 0.425 259 T N -1.440 113.145 114.554 0.052 0.000 2.754 259 T HA 0.413 4.762 4.350 -0.001 0.000 0.296 259 T C -0.840 173.877 174.700 0.029 0.000 1.205 259 T CA -0.790 61.351 62.100 0.069 0.000 1.009 259 T CB 1.133 70.095 68.868 0.157 0.000 1.368 259 T HN 0.131 nan 8.240 nan 0.000 0.509 260 V N 1.379 121.306 119.914 0.020 0.000 2.432 260 V HA 0.640 4.760 4.120 -0.001 0.000 0.275 260 V C -0.443 175.655 176.094 0.008 0.000 1.043 260 V CA -0.330 61.975 62.300 0.009 0.000 0.925 260 V CB 0.905 32.731 31.823 0.006 0.000 0.985 260 V HN 0.796 nan 8.190 nan 0.000 0.466 261 V N 3.533 123.452 119.914 0.009 0.000 2.808 261 V HA 0.695 4.814 4.120 -0.001 0.000 0.308 261 V C 0.442 176.545 176.094 0.014 0.000 1.099 261 V CA -0.222 62.079 62.300 0.002 0.000 0.920 261 V CB 1.545 33.363 31.823 -0.008 0.000 1.014 261 V HN 1.229 nan 8.190 nan 0.000 0.425 262 A N 3.265 126.092 122.820 0.010 0.000 2.799 262 A HA 0.016 4.335 4.320 -0.001 0.000 0.287 262 A C 1.783 179.378 177.584 0.018 0.000 1.484 262 A CA 1.531 53.577 52.037 0.016 0.000 0.813 262 A CB -1.594 17.421 19.000 0.025 0.000 1.009 262 A HN 2.840 nan 8.150 nan 0.000 0.545 263 G N -2.672 106.136 108.800 0.014 0.000 2.166 263 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 263 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 263 G C 0.076 174.988 174.900 0.019 0.000 0.986 263 G CA 1.026 46.135 45.100 0.014 0.000 0.683 263 G HN 1.299 nan 8.290 nan 0.000 0.527 264 R N -0.234 120.281 120.500 0.025 0.000 2.750 264 R HA 0.618 4.957 4.340 -0.001 0.000 0.281 264 R C 0.597 176.910 176.300 0.022 0.000 0.972 264 R CA -0.402 55.718 56.100 0.035 0.000 0.912 264 R CB 0.975 31.308 30.300 0.057 0.000 1.187 264 R HN 0.500 nan 8.270 nan 0.000 0.464 265 G N 0.904 109.711 108.800 0.011 0.000 2.305 265 G HA2 0.230 4.189 3.960 -0.001 0.000 0.243 265 G HA3 0.230 4.189 3.960 -0.001 0.000 0.243 265 G C -0.636 174.211 174.900 -0.089 0.000 1.288 265 G CA 0.464 45.527 45.100 -0.062 0.000 0.901 265 G HN 0.344 nan 8.290 nan 0.000 0.516 266 T N 2.162 116.614 114.554 -0.169 0.000 2.921 266 T HA 0.417 4.766 4.350 -0.001 0.000 0.297 266 T C -0.942 173.711 174.700 -0.079 0.000 1.013 266 T CA -0.510 61.568 62.100 -0.036 0.000 0.990 266 T CB 1.296 70.210 68.868 0.075 0.000 1.023 266 T HN 0.628 nan 8.240 nan 0.000 0.447 267 H N 2.019 121.209 119.070 0.200 0.000 2.457 267 H HA 0.692 5.247 4.556 -0.001 0.000 0.335 267 H C -0.672 174.823 175.328 0.278 0.000 1.115 267 H CA -0.604 55.525 56.048 0.136 0.000 1.219 267 H CB 1.033 30.804 29.762 0.015 0.000 1.471 267 H HN 0.769 nan 8.280 nan 0.000 0.491 268 Y N -1.340 119.064 120.300 0.174 0.000 2.641 268 Y HA 0.417 4.967 4.550 -0.001 0.000 0.333 268 Y C -1.352 174.652 175.900 0.174 0.000 1.174 268 Y CA -1.541 56.672 58.100 0.188 0.000 1.057 268 Y CB 0.501 39.051 38.460 0.152 0.000 1.322 268 Y HN 0.816 nan 8.280 nan 0.000 0.457 269 C N 5.128 124.633 119.300 0.342 0.000 2.285 269 C HA 0.512 4.971 4.460 -0.001 0.000 0.335 269 C C -1.235 173.936 174.990 0.302 0.000 1.267 269 C CA -2.059 57.106 59.018 0.244 0.000 1.762 269 C CB 0.535 28.518 27.740 0.406 0.000 2.365 269 C HN 0.738 nan 8.230 nan 0.000 0.527 270 P HA -0.045 nan 4.420 nan 0.000 0.233 270 P C 1.207 178.602 177.300 0.158 0.000 1.167 270 P CA 0.950 64.210 63.100 0.266 0.000 0.770 270 P CB 0.011 31.831 31.700 0.200 0.000 0.837 271 R N -0.623 119.953 120.500 0.127 0.000 2.103 271 R HA 0.073 4.412 4.340 -0.001 0.000 0.212 271 R C 1.882 178.217 176.300 0.058 0.000 1.107 271 R CA 0.890 57.039 56.100 0.082 0.000 1.025 271 R CB -0.589 29.753 30.300 0.070 0.000 0.929 271 R HN 0.030 nan 8.270 nan 0.000 0.456 272 C N 1.037 120.378 119.300 0.069 0.000 2.446 272 C HA 0.092 4.551 4.460 -0.001 0.000 0.279 272 C C 0.671 175.609 174.990 -0.087 0.000 1.366 272 C CA 0.185 59.175 59.018 -0.047 0.000 1.763 272 C CB -0.615 27.034 27.740 -0.152 0.000 1.929 272 C HN 0.480 nan 8.230 nan 0.000 0.509 273 Q N 0.710 120.522 119.800 0.019 0.000 2.256 273 Q HA 0.529 4.868 4.340 -0.001 0.000 0.257 273 Q C -0.153 175.862 176.000 0.026 0.000 0.936 273 Q CA -0.010 55.805 55.803 0.020 0.000 0.903 273 Q CB 1.294 30.099 28.738 0.112 0.000 1.263 273 Q HN 0.540 nan 8.270 nan 0.000 0.440 274 R N 0.000 120.497 120.500 -0.005 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 274 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535