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 1j2u_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.016 0.000 0.988 3 K CA 0.000 56.292 56.287 0.008 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 S N 0.953 116.680 115.700 0.045 0.000 2.631 4 S HA -0.059 4.407 4.470 -0.008 0.000 0.311 4 S C 1.251 175.865 174.600 0.023 0.000 1.254 4 S CA 0.304 58.552 58.200 0.081 0.000 1.039 4 S CB 0.388 63.678 63.200 0.149 0.000 0.753 4 S HN 0.530 nan 8.310 nan 0.000 0.494 5 V N 3.022 122.895 119.914 -0.069 0.000 3.647 5 V HA 0.433 4.548 4.120 -0.008 0.000 0.279 5 V C 0.169 176.105 176.094 -0.262 0.000 1.314 5 V CA -0.021 62.159 62.300 -0.201 0.000 1.125 5 V CB -0.939 30.690 31.823 -0.323 0.000 0.907 5 V HN 0.626 nan 8.190 nan 0.000 0.434 6 F N 0.143 120.108 119.950 0.025 0.000 2.411 6 F HA 0.472 4.995 4.527 -0.006 0.000 0.355 6 F C 1.519 177.345 175.800 0.042 0.000 1.117 6 F CA -0.161 57.856 58.000 0.030 0.000 1.139 6 F CB 1.713 40.724 39.000 0.018 0.000 1.120 6 F HN -0.196 nan 8.300 nan 0.000 0.493 7 V N 3.480 123.523 119.914 0.216 0.000 2.324 7 V HA -0.298 3.818 4.120 -0.008 0.000 0.250 7 V C 2.335 178.492 176.094 0.105 0.000 1.060 7 V CA 2.414 64.808 62.300 0.157 0.000 1.042 7 V CB -1.094 30.797 31.823 0.114 0.000 0.650 7 V HN 1.071 nan 8.190 nan 0.000 0.450 8 G N -0.844 108.027 108.800 0.118 0.000 2.470 8 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.220 8 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.220 8 G C 1.317 176.252 174.900 0.058 0.000 1.121 8 G CA 0.587 45.723 45.100 0.060 0.000 0.766 8 G HN 0.607 nan 8.290 nan 0.000 0.553 9 E N -0.514 119.746 120.200 0.101 0.000 2.465 9 E HA 0.247 4.593 4.350 -0.008 0.000 0.191 9 E C 0.239 176.885 176.600 0.077 0.000 1.053 9 E CA -0.340 56.110 56.400 0.082 0.000 0.869 9 E CB 0.276 30.044 29.700 0.113 0.000 0.977 9 E HN 0.334 nan 8.360 nan 0.000 0.483 10 L N 0.968 122.241 121.223 0.084 0.000 2.352 10 L HA 0.289 4.624 4.340 -0.008 0.000 0.269 10 L C 0.846 177.754 176.870 0.063 0.000 1.034 10 L CA -0.849 54.037 54.840 0.076 0.000 0.806 10 L CB 1.413 43.542 42.059 0.116 0.000 1.244 10 L HN -0.008 nan 8.230 nan 0.000 0.447 11 T N -3.090 111.486 114.554 0.036 0.000 2.849 11 T HA 0.049 4.394 4.350 -0.008 0.000 0.284 11 T C 1.200 175.940 174.700 0.066 0.000 1.004 11 T CA -0.641 61.470 62.100 0.019 0.000 1.021 11 T CB 0.882 69.694 68.868 -0.094 0.000 1.013 11 T HN 0.815 nan 8.240 nan 0.000 0.527 12 W N 1.099 122.409 121.300 0.016 0.000 2.425 12 W HA -0.013 4.642 4.660 -0.008 0.000 0.277 12 W C 1.027 177.586 176.519 0.068 0.000 1.231 12 W CA 0.431 57.791 57.345 0.026 0.000 1.248 12 W CB -0.704 28.747 29.460 -0.016 0.000 1.117 12 W HN 0.482 nan 8.180 nan 0.000 0.568 13 K N 1.467 121.460 120.400 -0.678 0.000 2.057 13 K HA -0.128 4.187 4.320 -0.008 0.000 0.206 13 K C 1.818 178.290 176.600 -0.213 0.000 1.050 13 K CA 1.797 57.708 56.287 -0.626 0.000 0.935 13 K CB -0.613 31.457 32.500 -0.717 0.000 0.715 13 K HN 0.365 nan 8.250 nan 0.000 0.439 14 E N -0.247 119.876 120.200 -0.128 0.000 2.077 14 E HA -0.198 4.148 4.350 -0.008 0.000 0.193 14 E C 1.981 178.594 176.600 0.022 0.000 0.989 14 E CA 1.034 57.406 56.400 -0.046 0.000 0.800 14 E CB -0.260 29.428 29.700 -0.020 0.000 0.746 14 E HN 0.294 nan 8.360 nan 0.000 0.452 15 Y N 1.921 122.202 120.300 -0.030 0.000 2.145 15 Y HA -0.241 4.305 4.550 -0.007 0.000 0.286 15 Y C 2.321 178.222 175.900 0.001 0.000 1.145 15 Y CA 2.043 60.142 58.100 -0.001 0.000 1.148 15 Y CB -0.065 38.409 38.460 0.023 0.000 0.981 15 Y HN -0.017 nan 8.280 nan 0.000 0.507 16 E N 0.151 120.404 120.200 0.089 0.000 2.085 16 E HA -0.272 4.073 4.350 -0.008 0.000 0.194 16 E C 2.226 178.776 176.600 -0.083 0.000 0.994 16 E CA 1.319 57.730 56.400 0.019 0.000 0.801 16 E CB -0.373 29.432 29.700 0.175 0.000 0.743 16 E HN 0.576 nan 8.360 nan 0.000 0.453 17 A N 1.256 124.029 122.820 -0.080 0.000 1.902 17 A HA -0.151 4.165 4.320 -0.008 0.000 0.217 17 A C 2.179 179.697 177.584 -0.110 0.000 1.181 17 A CA 1.162 53.148 52.037 -0.085 0.000 0.623 17 A CB -0.387 18.565 19.000 -0.080 0.000 0.818 17 A HN 0.122 nan 8.150 nan 0.000 0.443 18 R N -0.368 120.046 120.500 -0.145 0.000 2.081 18 R HA -0.073 4.263 4.340 -0.008 0.000 0.235 18 R C 2.083 178.256 176.300 -0.210 0.000 1.131 18 R CA 1.466 57.467 56.100 -0.164 0.000 0.960 18 R CB -1.246 28.955 30.300 -0.164 0.000 0.856 18 R HN 0.437 nan 8.270 nan 0.000 0.436 19 V N 1.097 120.827 119.914 -0.307 0.000 2.453 19 V HA -0.132 3.984 4.120 -0.008 0.000 0.247 19 V C 2.459 178.466 176.094 -0.146 0.000 1.048 19 V CA 1.545 63.687 62.300 -0.264 0.000 1.049 19 V CB -0.785 30.841 31.823 -0.328 0.000 0.672 19 V HN 0.279 nan 8.190 nan 0.000 0.457 20 A N 0.251 123.003 122.820 -0.114 0.000 2.019 20 A HA -0.079 4.236 4.320 -0.008 0.000 0.219 20 A C 2.345 179.891 177.584 -0.063 0.000 1.164 20 A CA 1.702 53.699 52.037 -0.066 0.000 0.644 20 A CB -0.587 18.385 19.000 -0.046 0.000 0.805 20 A HN 0.574 nan 8.150 nan 0.000 0.449 21 A N -1.991 120.783 122.820 -0.077 0.000 2.125 21 A HA 0.310 4.625 4.320 -0.008 0.000 0.219 21 A C 2.085 179.632 177.584 -0.062 0.000 1.156 21 A CA 1.668 53.666 52.037 -0.065 0.000 0.671 21 A CB -0.761 18.197 19.000 -0.071 0.000 0.794 21 A HN 1.817 nan 8.150 nan 0.000 0.459 22 G N -0.307 108.450 108.800 -0.072 0.000 2.349 22 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.213 22 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.213 22 G C 0.225 175.076 174.900 -0.080 0.000 1.044 22 G CA 0.660 45.721 45.100 -0.065 0.000 0.633 22 G HN 0.963 nan 8.290 nan 0.000 0.506 23 D N -0.017 120.330 120.400 -0.089 0.000 2.804 23 D HA 0.430 5.065 4.640 -0.008 0.000 0.308 23 D C 0.448 176.663 176.300 -0.142 0.000 1.371 23 D CA -0.022 53.918 54.000 -0.100 0.000 0.823 23 D CB -0.553 40.214 40.800 -0.056 0.000 1.126 23 D HN 0.498 nan 8.370 nan 0.000 0.467 24 C N 1.116 120.316 119.300 -0.166 0.000 2.648 24 C HA 0.417 4.873 4.460 -0.008 0.000 0.415 24 C C 0.336 175.176 174.990 -0.250 0.000 1.366 24 C CA -0.193 58.716 59.018 -0.182 0.000 1.756 24 C CB -0.577 27.051 27.740 -0.186 0.000 2.549 24 C HN 0.273 nan 8.230 nan 0.000 0.597 25 V N 8.560 128.336 119.914 -0.229 0.000 2.394 25 V HA 0.410 4.526 4.120 -0.008 0.000 0.282 25 V C 0.251 176.241 176.094 -0.174 0.000 1.031 25 V CA -0.264 61.858 62.300 -0.296 0.000 0.881 25 V CB 1.284 32.963 31.823 -0.239 0.000 0.982 25 V HN 0.731 nan 8.190 nan 0.000 0.451 26 L N 5.621 126.748 121.223 -0.160 0.000 2.331 26 L HA 0.682 5.018 4.340 -0.008 0.000 0.275 26 L C -0.363 176.497 176.870 -0.018 0.000 1.022 26 L CA -0.494 54.323 54.840 -0.039 0.000 0.812 26 L CB 1.853 43.934 42.059 0.037 0.000 1.257 26 L HN 0.500 nan 8.230 nan 0.000 0.435 27 M N 4.295 123.902 119.600 0.012 0.000 2.326 27 M HA 0.437 4.912 4.480 -0.008 0.000 0.306 27 M C -1.410 174.921 176.300 0.051 0.000 1.054 27 M CA -0.643 54.671 55.300 0.023 0.000 0.922 27 M CB 2.813 35.407 32.600 -0.011 0.000 1.632 27 M HN 0.264 nan 8.290 nan 0.000 0.436 28 L N 5.836 127.098 121.223 0.064 0.000 2.342 28 L HA 0.664 4.999 4.340 -0.008 0.000 0.276 28 L C -2.686 174.228 176.870 0.075 0.000 0.997 28 L CA -1.629 53.258 54.840 0.079 0.000 0.838 28 L CB 1.427 43.538 42.059 0.087 0.000 1.224 28 L HN 0.291 nan 8.230 nan 0.000 0.416 29 P HA 0.254 nan 4.420 nan 0.000 0.276 29 P C -1.209 176.146 177.300 0.091 0.000 1.235 29 P CA -0.131 63.016 63.100 0.078 0.000 0.772 29 P CB 1.222 32.969 31.700 0.079 0.000 0.871 30 V N 3.439 123.418 119.914 0.109 0.000 2.349 30 V HA 0.638 4.754 4.120 -0.008 0.000 0.284 30 V C 0.804 177.004 176.094 0.177 0.000 1.014 30 V CA -0.200 62.180 62.300 0.133 0.000 0.826 30 V CB 1.088 32.995 31.823 0.141 0.000 1.009 30 V HN 0.765 nan 8.190 nan 0.000 0.431 31 G N 2.906 111.794 108.800 0.146 0.000 3.175 31 G HA2 0.975 4.930 3.960 -0.008 0.000 0.153 31 G HA3 0.975 4.930 3.960 -0.008 0.000 0.153 31 G C -0.516 174.430 174.900 0.076 0.000 1.216 31 G CA -0.153 45.040 45.100 0.155 0.000 0.943 31 G HN 1.236 nan 8.290 nan 0.000 0.611 32 A N -1.955 120.834 122.820 -0.051 0.000 2.566 32 A HA 0.579 4.894 4.320 -0.008 0.000 0.290 32 A C -2.188 175.293 177.584 -0.172 0.000 1.071 32 A CA -0.477 51.428 52.037 -0.220 0.000 0.658 32 A CB 1.295 19.842 19.000 -0.756 0.000 1.285 32 A HN 1.426 nan 8.150 nan 0.000 0.427 33 L N 0.974 122.095 121.223 -0.169 0.000 2.295 33 L HA 0.793 5.128 4.340 -0.008 0.000 0.281 33 L C -0.263 176.596 176.870 -0.018 0.000 1.018 33 L CA 0.266 55.044 54.840 -0.103 0.000 0.841 33 L CB 0.853 42.828 42.059 -0.139 0.000 1.218 33 L HN 0.794 nan 8.230 nan 0.000 0.424 34 E N 2.725 122.963 120.200 0.063 0.000 2.321 34 E HA 0.322 4.667 4.350 -0.008 0.000 0.278 34 E C -1.319 175.378 176.600 0.161 0.000 0.902 34 E CA -0.849 55.600 56.400 0.082 0.000 0.758 34 E CB 1.465 31.200 29.700 0.058 0.000 1.213 34 E HN 0.665 nan 8.360 nan 0.000 0.426 35 Q N 2.226 122.054 119.800 0.046 0.000 2.304 35 Q HA 0.006 4.341 4.340 -0.008 0.000 0.301 35 Q C -0.970 175.013 176.000 -0.028 0.000 1.063 35 Q CA 1.040 56.849 55.803 0.010 0.000 0.947 35 Q CB 0.259 28.918 28.738 -0.132 0.000 1.201 35 Q HN 0.524 nan 8.270 nan 0.000 0.389 36 H N 2.069 121.104 119.070 -0.057 0.000 2.674 36 H HA 0.479 5.028 4.556 -0.012 0.000 0.235 36 H C 0.244 175.459 175.328 -0.189 0.000 1.330 36 H CA 0.404 56.343 56.048 -0.181 0.000 1.052 36 H CB 0.659 30.313 29.762 -0.180 0.000 1.954 36 H HN 1.123 nan 8.280 nan 0.000 0.566 37 G N -0.399 108.399 108.800 -0.003 0.000 2.725 37 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.220 37 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.220 37 G C 0.377 175.437 174.900 0.266 0.000 1.357 37 G CA -0.095 45.091 45.100 0.143 0.000 0.866 37 G HN 0.652 nan 8.290 nan 0.000 0.548 38 H N 0.315 119.493 119.070 0.181 0.000 2.548 38 H HA 0.011 4.581 4.556 0.023 0.000 0.268 38 H C 1.964 177.373 175.328 0.136 0.000 0.975 38 H CA 0.990 57.122 56.048 0.140 0.000 1.195 38 H CB 0.194 30.044 29.762 0.146 0.000 1.397 38 H HN 0.655 nan 8.280 nan 0.000 0.572 39 H N -1.228 117.937 119.070 0.159 0.000 2.652 39 H HA 0.288 4.839 4.556 -0.008 0.000 0.274 39 H C 0.313 175.681 175.328 0.068 0.000 1.021 39 H CA -0.153 55.952 56.048 0.095 0.000 1.187 39 H CB 0.517 30.318 29.762 0.066 0.000 1.505 39 H HN 0.182 nan 8.280 nan 0.000 0.530 40 M N 1.491 120.834 119.600 -0.427 0.000 2.593 40 M HA 0.390 4.866 4.480 -0.008 0.000 0.290 40 M C -0.376 175.835 176.300 -0.148 0.000 1.244 40 M CA -0.839 54.276 55.300 -0.308 0.000 0.857 40 M CB 2.804 35.126 32.600 -0.463 0.000 1.738 40 M HN 0.295 nan 8.290 nan 0.000 0.461 41 C N 0.536 119.771 119.300 -0.109 0.000 2.560 41 C HA 0.437 4.892 4.460 -0.008 0.000 0.334 41 C C 1.230 176.182 174.990 -0.064 0.000 1.404 41 C CA -0.584 58.392 59.018 -0.071 0.000 2.410 41 C CB 0.028 27.723 27.740 -0.076 0.000 2.268 41 C HN 1.004 nan 8.230 nan 0.000 0.673 42 M N 1.454 121.039 119.600 -0.026 0.000 2.495 42 M HA 0.068 4.543 4.480 -0.008 0.000 0.237 42 M C 1.398 177.690 176.300 -0.013 0.000 1.131 42 M CA 0.486 55.810 55.300 0.039 0.000 1.032 42 M CB -0.686 31.944 32.600 0.049 0.000 1.513 42 M HN 0.920 nan 8.290 nan 0.000 0.488 43 N N -0.236 118.406 118.700 -0.097 0.000 2.251 43 N HA 0.063 4.799 4.740 -0.008 0.000 0.217 43 N C 0.902 176.329 175.510 -0.139 0.000 1.124 43 N CA -0.267 52.710 53.050 -0.122 0.000 0.843 43 N CB 0.337 38.736 38.487 -0.147 0.000 1.024 43 N HN -0.004 nan 8.380 nan 0.000 0.501 44 V N 1.416 121.199 119.914 -0.218 0.000 2.282 44 V HA -0.260 3.856 4.120 -0.008 0.000 0.249 44 V C 1.534 177.607 176.094 -0.034 0.000 1.057 44 V CA 1.913 64.078 62.300 -0.226 0.000 1.032 44 V CB -0.431 31.035 31.823 -0.595 0.000 0.645 44 V HN 0.383 nan 8.190 nan 0.000 0.447 45 D N -0.591 119.843 120.400 0.057 0.000 2.350 45 D HA -0.066 4.569 4.640 -0.008 0.000 0.216 45 D C 1.867 178.263 176.300 0.160 0.000 0.968 45 D CA 0.730 54.873 54.000 0.238 0.000 0.894 45 D CB 0.123 41.130 40.800 0.345 0.000 0.909 45 D HN 0.375 nan 8.370 nan 0.000 0.520 46 V N 0.142 120.083 119.914 0.044 0.000 2.575 46 V HA -0.029 4.087 4.120 -0.008 0.000 0.242 46 V C 2.493 178.584 176.094 -0.004 0.000 1.045 46 V CA 0.454 62.759 62.300 0.009 0.000 1.065 46 V CB -0.104 31.682 31.823 -0.061 0.000 0.717 46 V HN 0.145 nan 8.190 nan 0.000 0.467 47 L N -0.403 120.793 121.223 -0.044 0.000 2.017 47 L HA -0.171 4.164 4.340 -0.008 0.000 0.208 47 L C 2.433 179.335 176.870 0.053 0.000 1.073 47 L CA 1.621 56.430 54.840 -0.051 0.000 0.745 47 L CB -0.493 41.455 42.059 -0.186 0.000 0.894 47 L HN 0.304 nan 8.230 nan 0.000 0.432 48 L N -0.104 121.145 121.223 0.043 0.000 1.976 48 L HA -0.129 4.206 4.340 -0.008 0.000 0.209 48 L C -0.064 176.661 176.870 -0.242 0.000 1.071 48 L CA 1.400 56.212 54.840 -0.048 0.000 0.746 48 L CB -2.044 40.032 42.059 0.029 0.000 0.890 48 L HN 0.235 nan 8.230 nan 0.000 0.432 49 P HA -0.119 nan 4.420 nan 0.000 0.218 49 P C 1.480 178.730 177.300 -0.082 0.000 1.149 49 P CA 1.451 64.421 63.100 -0.216 0.000 0.817 49 P CB -0.136 31.569 31.700 0.009 0.000 0.785 50 T N 0.255 114.811 114.554 0.004 0.000 2.746 50 T HA -0.069 4.277 4.350 -0.008 0.000 0.267 50 T C 2.082 176.842 174.700 0.101 0.000 1.039 50 T CA 1.704 63.856 62.100 0.087 0.000 1.142 50 T CB -0.740 68.196 68.868 0.112 0.000 0.866 50 T HN 0.096 nan 8.240 nan 0.000 0.444 51 A N 0.881 123.741 122.820 0.067 0.000 1.930 51 A HA -0.008 4.308 4.320 -0.008 0.000 0.217 51 A C 2.555 180.120 177.584 -0.030 0.000 1.175 51 A CA 1.159 53.234 52.037 0.064 0.000 0.627 51 A CB -0.837 18.204 19.000 0.068 0.000 0.815 51 A HN 0.364 nan 8.150 nan 0.000 0.443 52 V N -1.086 118.763 119.914 -0.109 0.000 2.358 52 V HA -0.275 3.840 4.120 -0.008 0.000 0.246 52 V C 2.619 178.648 176.094 -0.109 0.000 1.047 52 V CA 1.793 64.010 62.300 -0.139 0.000 1.035 52 V CB -1.151 30.529 31.823 -0.238 0.000 0.658 52 V HN 0.696 nan 8.190 nan 0.000 0.452 53 C N -0.076 119.171 119.300 -0.090 0.000 2.398 53 C HA -0.225 4.231 4.460 -0.008 0.000 0.276 53 C C 2.859 177.771 174.990 -0.130 0.000 1.222 53 C CA 1.824 60.789 59.018 -0.088 0.000 1.746 53 C CB -0.885 26.827 27.740 -0.046 0.000 2.039 53 C HN 0.607 nan 8.230 nan 0.000 0.470 54 K N 0.305 120.635 120.400 -0.116 0.000 2.032 54 K HA -0.186 4.129 4.320 -0.008 0.000 0.209 54 K C 2.236 178.753 176.600 -0.138 0.000 1.048 54 K CA 1.600 57.771 56.287 -0.193 0.000 0.927 54 K CB -0.185 32.298 32.500 -0.027 0.000 0.712 54 K HN 0.437 nan 8.250 nan 0.000 0.441 55 R N -0.039 120.408 120.500 -0.087 0.000 2.092 55 R HA -0.057 4.278 4.340 -0.008 0.000 0.231 55 R C 2.297 178.548 176.300 -0.082 0.000 1.119 55 R CA 1.132 57.188 56.100 -0.074 0.000 0.970 55 R CB -0.178 30.085 30.300 -0.063 0.000 0.864 55 R HN 0.043 nan 8.270 nan 0.000 0.440 56 V N 0.847 120.705 119.914 -0.094 0.000 2.307 56 V HA -0.226 3.890 4.120 -0.008 0.000 0.245 56 V C 2.376 178.417 176.094 -0.088 0.000 1.045 56 V CA 1.983 64.229 62.300 -0.090 0.000 1.024 56 V CB -0.690 31.071 31.823 -0.103 0.000 0.651 56 V HN 0.417 nan 8.190 nan 0.000 0.449 57 A N -0.428 122.324 122.820 -0.114 0.000 1.908 57 A HA -0.283 4.032 4.320 -0.008 0.000 0.218 57 A C 2.152 179.673 177.584 -0.106 0.000 1.181 57 A CA 2.082 54.046 52.037 -0.122 0.000 0.627 57 A CB -0.551 18.337 19.000 -0.186 0.000 0.818 57 A HN 0.625 nan 8.150 nan 0.000 0.445 58 E N -0.695 119.440 120.200 -0.108 0.000 2.085 58 E HA -0.209 4.137 4.350 -0.008 0.000 0.194 58 E C 2.384 178.949 176.600 -0.059 0.000 0.994 58 E CA 1.315 57.667 56.400 -0.080 0.000 0.801 58 E CB -0.147 29.512 29.700 -0.069 0.000 0.743 58 E HN 0.522 nan 8.360 nan 0.000 0.453 59 R N 0.247 120.714 120.500 -0.056 0.000 2.090 59 R HA -0.036 4.299 4.340 -0.008 0.000 0.228 59 R C 2.463 178.741 176.300 -0.037 0.000 1.110 59 R CA 1.278 57.353 56.100 -0.042 0.000 0.973 59 R CB -0.188 30.089 30.300 -0.039 0.000 0.869 59 R HN 0.345 nan 8.270 nan 0.000 0.440 60 I N -3.538 117.008 120.570 -0.041 0.000 3.956 60 I HA 0.384 4.549 4.170 -0.008 0.000 0.333 60 I C 0.586 176.681 176.117 -0.037 0.000 1.302 60 I CA 0.358 61.639 61.300 -0.031 0.000 1.122 60 I CB 0.750 38.738 38.000 -0.020 0.000 1.013 60 I HN 0.145 nan 8.210 nan 0.000 0.405 61 G N 1.848 110.618 108.800 -0.049 0.000 2.212 61 G HA2 -0.109 3.847 3.960 -0.008 0.000 0.255 61 G HA3 -0.109 3.847 3.960 -0.008 0.000 0.255 61 G C 0.148 175.009 174.900 -0.065 0.000 1.062 61 G CA 0.120 45.188 45.100 -0.054 0.000 0.815 61 G HN 0.939 nan 8.290 nan 0.000 0.497 62 A N -0.915 121.861 122.820 -0.074 0.000 2.261 62 A HA 0.968 5.284 4.320 -0.008 0.000 0.323 62 A C 0.165 177.694 177.584 -0.091 0.000 1.107 62 A CA -0.684 51.304 52.037 -0.082 0.000 0.883 62 A CB 1.124 20.079 19.000 -0.075 0.000 1.251 62 A HN 0.854 nan 8.150 nan 0.000 0.502 63 L N -0.049 121.130 121.223 -0.073 0.000 2.354 63 L HA 0.602 4.937 4.340 -0.008 0.000 0.269 63 L C -1.082 175.758 176.870 -0.050 0.000 1.005 63 L CA -1.000 53.807 54.840 -0.055 0.000 0.819 63 L CB 2.100 44.177 42.059 0.030 0.000 1.311 63 L HN 0.403 nan 8.230 nan 0.000 0.423 64 V N 2.660 122.523 119.914 -0.086 0.000 2.417 64 V HA 0.418 4.534 4.120 -0.008 0.000 0.291 64 V C 0.298 176.465 176.094 0.122 0.000 1.024 64 V CA -0.631 61.647 62.300 -0.036 0.000 0.861 64 V CB 1.630 33.326 31.823 -0.212 0.000 0.985 64 V HN 0.627 nan 8.190 nan 0.000 0.436 65 M N 4.812 124.489 119.600 0.128 0.000 2.247 65 M HA 0.402 4.877 4.480 -0.008 0.000 0.326 65 M C -2.358 174.036 176.300 0.156 0.000 1.134 65 M CA -2.286 53.097 55.300 0.139 0.000 1.136 65 M CB 0.265 32.932 32.600 0.113 0.000 1.454 65 M HN 0.282 nan 8.290 nan 0.000 0.467 66 P HA 0.058 nan 4.420 nan 0.000 0.262 66 P C 0.013 177.359 177.300 0.078 0.000 1.182 66 P CA 0.167 63.318 63.100 0.083 0.000 0.761 66 P CB 0.193 31.922 31.700 0.048 0.000 0.795 67 G N 3.188 112.027 108.800 0.065 0.000 2.503 67 G HA2 0.352 4.308 3.960 -0.008 0.000 0.257 67 G HA3 0.352 4.308 3.960 -0.008 0.000 0.257 67 G C -0.450 174.480 174.900 0.051 0.000 1.214 67 G CA -0.713 44.424 45.100 0.062 0.000 0.839 67 G HN 0.428 nan 8.290 nan 0.000 0.559 68 L N 1.871 123.134 121.223 0.067 0.000 2.361 68 L HA 0.120 4.455 4.340 -0.008 0.000 0.278 68 L C 1.242 178.135 176.870 0.038 0.000 1.113 68 L CA -0.475 54.412 54.840 0.078 0.000 0.849 68 L CB 1.199 43.321 42.059 0.105 0.000 1.155 68 L HN 0.555 nan 8.230 nan 0.000 0.452 69 Q N 2.629 122.427 119.800 -0.003 0.000 2.354 69 Q HA 0.071 4.406 4.340 -0.008 0.000 0.203 69 Q C -0.581 175.189 176.000 -0.383 0.000 0.933 69 Q CA 0.890 56.564 55.803 -0.215 0.000 0.901 69 Q CB 0.273 28.813 28.738 -0.331 0.000 1.007 69 Q HN 0.527 nan 8.270 nan 0.000 0.495 70 Y N -0.487 119.821 120.300 0.013 0.000 2.361 70 Y HA 0.606 5.150 4.550 -0.011 0.000 0.337 70 Y C 0.678 176.594 175.900 0.026 0.000 0.965 70 Y CA -0.834 57.265 58.100 -0.002 0.000 1.091 70 Y CB 1.966 40.424 38.460 -0.003 0.000 1.182 70 Y HN -0.099 nan 8.280 nan 0.000 0.450 71 G N 0.780 109.660 108.800 0.135 0.000 3.075 71 G HA2 0.284 4.239 3.960 -0.008 0.000 0.253 71 G HA3 0.284 4.239 3.960 -0.008 0.000 0.253 71 G C -1.797 173.244 174.900 0.236 0.000 1.353 71 G CA -0.689 44.537 45.100 0.209 0.000 1.051 71 G HN 0.484 nan 8.290 nan 0.000 0.553 72 Y N 0.763 121.207 120.300 0.240 0.000 2.357 72 Y HA 0.337 4.885 4.550 -0.005 0.000 0.340 72 Y C 1.125 177.162 175.900 0.229 0.000 1.260 72 Y CA -0.157 58.011 58.100 0.114 0.000 1.425 72 Y CB 0.564 39.046 38.460 0.037 0.000 1.326 72 Y HN 0.345 nan 8.280 nan 0.000 0.580 73 K N 2.666 122.467 120.400 -0.998 0.000 2.504 73 K HA -0.015 4.301 4.320 -0.008 0.000 0.278 73 K C 0.222 176.724 176.600 -0.163 0.000 1.025 73 K CA 0.344 56.282 56.287 -0.583 0.000 1.093 73 K CB 0.173 32.198 32.500 -0.791 0.000 0.873 73 K HN 0.596 nan 8.250 nan 0.000 0.483 74 S N 3.032 118.748 115.700 0.026 0.000 2.552 74 S HA -0.039 4.426 4.470 -0.008 0.000 0.289 74 S C -0.291 174.349 174.600 0.068 0.000 1.304 74 S CA -0.421 57.829 58.200 0.085 0.000 1.063 74 S CB 0.367 63.593 63.200 0.043 0.000 0.848 74 S HN 0.297 nan 8.310 nan 0.000 0.499 75 Q N 2.935 122.767 119.800 0.054 0.000 2.274 75 Q HA 0.226 4.561 4.340 -0.008 0.000 0.260 75 Q C 0.922 176.887 176.000 -0.058 0.000 0.974 75 Q CA -0.456 55.383 55.803 0.061 0.000 0.876 75 Q CB 1.446 30.248 28.738 0.107 0.000 1.297 75 Q HN 0.929 nan 8.270 nan 0.000 0.446 76 Q N 2.369 122.124 119.800 -0.076 0.000 2.077 76 Q HA -0.213 4.123 4.340 -0.008 0.000 0.206 76 Q C 0.607 176.387 176.000 -0.368 0.000 0.989 76 Q CA 2.048 57.766 55.803 -0.141 0.000 0.853 76 Q CB 0.241 28.873 28.738 -0.177 0.000 0.907 76 Q HN 0.445 nan 8.270 nan 0.000 0.418 77 K N -0.514 119.527 120.400 -0.600 0.000 2.486 77 K HA -0.011 4.304 4.320 -0.008 0.000 0.194 77 K C 1.422 177.767 176.600 -0.425 0.000 1.033 77 K CA 1.014 56.809 56.287 -0.821 0.000 1.004 77 K CB 0.380 32.394 32.500 -0.810 0.000 0.798 77 K HN 0.272 nan 8.250 nan 0.000 0.495 78 S N -2.460 113.021 115.700 -0.365 0.000 2.649 78 S HA 0.181 4.647 4.470 -0.008 0.000 0.246 78 S C 1.163 175.520 174.600 -0.405 0.000 1.057 78 S CA -0.103 57.825 58.200 -0.453 0.000 1.051 78 S CB 1.365 64.183 63.200 -0.637 0.000 1.018 78 S HN 0.208 nan 8.310 nan 0.000 0.569 79 G N -0.258 108.299 108.800 -0.404 0.000 4.247 79 G HA2 0.502 4.458 3.960 -0.008 0.000 0.231 79 G HA3 0.502 4.458 3.960 -0.008 0.000 0.231 79 G C 0.862 175.440 174.900 -0.536 0.000 1.079 79 G CA 0.002 44.635 45.100 -0.779 0.000 0.850 79 G HN 1.254 nan 8.290 nan 0.000 0.435 80 G N -0.553 108.126 108.800 -0.201 0.000 2.336 80 G HA2 0.349 4.305 3.960 -0.008 0.000 0.233 80 G HA3 0.349 4.305 3.960 -0.008 0.000 0.233 80 G C 1.115 176.158 174.900 0.238 0.000 1.053 80 G CA 1.003 46.094 45.100 -0.015 0.000 0.625 80 G HN 2.417 nan 8.290 nan 0.000 0.511 81 G N -0.952 107.934 108.800 0.144 0.000 2.465 81 G HA2 0.199 4.155 3.960 -0.008 0.000 0.681 81 G HA3 0.199 4.155 3.960 -0.008 0.000 0.681 81 G C -0.083 174.980 174.900 0.272 0.000 1.340 81 G CA 0.564 45.849 45.100 0.309 0.000 0.884 81 G HN 0.814 nan 8.290 nan 0.000 0.650 82 N N 0.093 118.943 118.700 0.251 0.000 2.521 82 N HA -0.091 4.645 4.740 -0.008 0.000 0.188 82 N C 1.671 177.280 175.510 0.164 0.000 1.146 82 N CA 0.804 53.946 53.050 0.152 0.000 0.893 82 N CB -0.087 38.447 38.487 0.079 0.000 0.975 82 N HN 0.738 nan 8.380 nan 0.000 0.451 83 H N -1.506 117.639 119.070 0.125 0.000 2.548 83 H HA 0.042 4.595 4.556 -0.005 0.000 0.268 83 H C 0.026 175.351 175.328 -0.005 0.000 0.975 83 H CA -0.252 55.813 56.048 0.029 0.000 1.195 83 H CB -0.693 29.041 29.762 -0.046 0.000 1.397 83 H HN -0.020 nan 8.280 nan 0.000 0.572 84 F N 3.210 122.885 119.950 -0.458 0.000 2.518 84 F HA 0.249 4.765 4.527 -0.019 0.000 0.359 84 F C -1.556 174.186 175.800 -0.096 0.000 1.118 84 F CA -1.983 55.848 58.000 -0.282 0.000 1.287 84 F CB 0.314 39.166 39.000 -0.247 0.000 1.132 84 F HN 0.058 nan 8.300 nan 0.000 0.587 85 P HA 0.244 nan 4.420 nan 0.000 0.272 85 P C 0.683 178.051 177.300 0.113 0.000 1.230 85 P CA 0.659 63.811 63.100 0.086 0.000 0.788 85 P CB 0.793 32.532 31.700 0.065 0.000 0.949 86 G N 0.556 109.405 108.800 0.080 0.000 2.640 86 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.226 86 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.226 86 G C 0.343 175.288 174.900 0.076 0.000 1.222 86 G CA 0.351 45.496 45.100 0.075 0.000 0.729 86 G HN 0.683 nan 8.290 nan 0.000 0.516 87 T N 2.655 117.257 114.554 0.081 0.000 2.871 87 T HA 0.463 4.809 4.350 -0.008 0.000 0.296 87 T C 0.056 174.797 174.700 0.069 0.000 0.998 87 T CA 1.377 63.516 62.100 0.064 0.000 1.162 87 T CB 0.820 69.723 68.868 0.059 0.000 0.947 87 T HN 0.448 nan 8.240 nan 0.000 0.536 88 T N 4.011 118.619 114.554 0.090 0.000 2.930 88 T HA 0.426 4.771 4.350 -0.008 0.000 0.313 88 T C -0.332 174.452 174.700 0.141 0.000 1.019 88 T CA -0.641 61.534 62.100 0.125 0.000 1.004 88 T CB 0.890 69.894 68.868 0.227 0.000 0.987 88 T HN 0.464 nan 8.240 nan 0.000 0.456 89 S N 3.025 118.751 115.700 0.043 0.000 2.532 89 S HA 0.664 5.129 4.470 -0.008 0.000 0.301 89 S C -0.085 174.493 174.600 -0.036 0.000 1.083 89 S CA -0.887 57.314 58.200 0.002 0.000 1.025 89 S CB 1.097 64.249 63.200 -0.079 0.000 1.056 89 S HN 0.489 nan 8.310 nan 0.000 0.494 90 L N 1.679 122.893 121.223 -0.015 0.000 2.399 90 L HA 0.446 4.782 4.340 -0.008 0.000 0.265 90 L C -0.035 176.810 176.870 -0.042 0.000 1.089 90 L CA -1.010 53.815 54.840 -0.024 0.000 0.802 90 L CB 0.524 42.598 42.059 0.026 0.000 1.180 90 L HN 0.490 nan 8.230 nan 0.000 0.454 91 D N 0.907 121.288 120.400 -0.031 0.000 2.362 91 D HA 0.084 4.719 4.640 -0.008 0.000 0.242 91 D C 1.032 177.307 176.300 -0.041 0.000 1.132 91 D CA 0.351 54.346 54.000 -0.008 0.000 0.907 91 D CB 1.502 42.295 40.800 -0.011 0.000 1.195 91 D HN 0.693 nan 8.370 nan 0.000 0.429 92 G N 1.122 109.830 108.800 -0.153 0.000 2.476 92 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.218 92 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.218 92 G C 1.417 176.236 174.900 -0.135 0.000 1.164 92 G CA 1.244 45.969 45.100 -0.626 0.000 0.768 92 G HN 0.544 nan 8.290 nan 0.000 0.560 93 A N 0.160 122.968 122.820 -0.020 0.000 1.933 93 A HA -0.007 4.308 4.320 -0.008 0.000 0.218 93 A C 2.549 180.145 177.584 0.020 0.000 1.175 93 A CA 2.459 54.514 52.037 0.029 0.000 0.628 93 A CB -0.875 18.141 19.000 0.026 0.000 0.814 93 A HN 0.325 nan 8.150 nan 0.000 0.444 94 T N 0.097 114.653 114.554 0.002 0.000 2.708 94 T HA -0.136 4.210 4.350 -0.008 0.000 0.266 94 T C 1.842 176.558 174.700 0.027 0.000 1.037 94 T CA 1.519 63.624 62.100 0.007 0.000 1.146 94 T CB -0.377 68.487 68.868 -0.006 0.000 0.865 94 T HN 0.325 nan 8.240 nan 0.000 0.435 95 L N 1.111 122.353 121.223 0.032 0.000 2.027 95 L HA -0.025 4.311 4.340 -0.008 0.000 0.206 95 L C 2.491 179.417 176.870 0.093 0.000 1.074 95 L CA 1.861 56.746 54.840 0.075 0.000 0.745 95 L CB -1.350 40.764 42.059 0.093 0.000 0.898 95 L HN 0.156 nan 8.230 nan 0.000 0.433 96 T N -0.371 114.246 114.554 0.106 0.000 2.720 96 T HA -0.135 4.210 4.350 -0.008 0.000 0.268 96 T C 1.661 176.396 174.700 0.058 0.000 1.037 96 T CA 1.409 63.574 62.100 0.108 0.000 1.144 96 T CB -0.879 68.069 68.868 0.133 0.000 0.864 96 T HN 0.613 nan 8.240 nan 0.000 0.444 97 G N 0.668 109.495 108.800 0.044 0.000 2.422 97 G HA2 -0.191 3.765 3.960 -0.008 0.000 0.218 97 G HA3 -0.191 3.765 3.960 -0.008 0.000 0.218 97 G C 1.712 176.624 174.900 0.020 0.000 1.146 97 G CA 1.381 46.495 45.100 0.024 0.000 0.769 97 G HN 0.445 nan 8.290 nan 0.000 0.547 98 T N 0.822 115.396 114.554 0.033 0.000 2.737 98 T HA -0.099 4.246 4.350 -0.008 0.000 0.265 98 T C 2.566 177.285 174.700 0.031 0.000 1.038 98 T CA 1.212 63.333 62.100 0.034 0.000 1.144 98 T CB -0.290 68.610 68.868 0.052 0.000 0.866 98 T HN 0.052 nan 8.240 nan 0.000 0.434 99 V N 1.631 121.570 119.914 0.043 0.000 2.332 99 V HA -0.237 3.878 4.120 -0.008 0.000 0.248 99 V C 2.665 178.757 176.094 -0.002 0.000 1.055 99 V CA 1.947 64.268 62.300 0.034 0.000 1.038 99 V CB -0.717 31.138 31.823 0.052 0.000 0.651 99 V HN 0.509 nan 8.190 nan 0.000 0.450 100 Q N -0.320 119.474 119.800 -0.010 0.000 2.096 100 Q HA -0.274 4.061 4.340 -0.008 0.000 0.204 100 Q C 1.939 177.904 176.000 -0.059 0.000 0.982 100 Q CA 2.196 57.973 55.803 -0.044 0.000 0.850 100 Q CB -0.132 28.587 28.738 -0.032 0.000 0.901 100 Q HN 0.634 nan 8.270 nan 0.000 0.422 101 D N 0.255 120.634 120.400 -0.034 0.000 2.117 101 D HA -0.118 4.517 4.640 -0.008 0.000 0.198 101 D C 1.907 178.176 176.300 -0.052 0.000 0.982 101 D CA 1.023 55.000 54.000 -0.039 0.000 0.828 101 D CB -0.156 40.633 40.800 -0.018 0.000 0.967 101 D HN 0.359 nan 8.370 nan 0.000 0.464 102 I N 0.640 121.189 120.570 -0.034 0.000 2.179 102 I HA -0.224 3.941 4.170 -0.008 0.000 0.242 102 I C 2.373 178.450 176.117 -0.067 0.000 1.088 102 I CA 0.743 62.025 61.300 -0.030 0.000 1.357 102 I CB -0.141 37.867 38.000 0.012 0.000 1.051 102 I HN -0.046 nan 8.210 nan 0.000 0.409 103 I N 0.346 120.859 120.570 -0.096 0.000 2.208 103 I HA -0.329 3.837 4.170 -0.008 0.000 0.245 103 I C 2.807 178.745 176.117 -0.298 0.000 1.097 103 I CA 1.308 62.478 61.300 -0.216 0.000 1.363 103 I CB -0.470 37.350 38.000 -0.299 0.000 1.051 103 I HN 0.221 nan 8.210 nan 0.000 0.413 104 R N 0.989 121.358 120.500 -0.219 0.000 2.096 104 R HA -0.218 4.117 4.340 -0.008 0.000 0.240 104 R C 2.181 178.382 176.300 -0.164 0.000 1.139 104 R CA 1.743 57.734 56.100 -0.182 0.000 0.952 104 R CB -0.124 30.105 30.300 -0.118 0.000 0.854 104 R HN 0.334 nan 8.270 nan 0.000 0.436 105 E N 0.589 120.684 120.200 -0.175 0.000 2.072 105 E HA -0.159 4.186 4.350 -0.008 0.000 0.191 105 E C 2.170 178.437 176.600 -0.555 0.000 0.985 105 E CA 0.992 57.228 56.400 -0.272 0.000 0.801 105 E CB -0.139 29.437 29.700 -0.207 0.000 0.750 105 E HN 0.431 nan 8.360 nan 0.000 0.452 106 L N 0.499 121.520 121.223 -0.338 0.000 2.083 106 L HA -0.154 4.182 4.340 -0.008 0.000 0.209 106 L C 2.564 179.477 176.870 0.072 0.000 1.083 106 L CA 1.087 55.835 54.840 -0.153 0.000 0.752 106 L CB -0.519 41.641 42.059 0.168 0.000 0.899 106 L HN 0.060 nan 8.230 nan 0.000 0.433 107 A N 0.121 122.998 122.820 0.095 0.000 1.930 107 A HA -0.234 4.082 4.320 -0.008 0.000 0.217 107 A C 2.433 180.077 177.584 0.101 0.000 1.175 107 A CA 1.612 53.763 52.037 0.189 0.000 0.627 107 A CB -0.561 18.445 19.000 0.011 0.000 0.815 107 A HN 0.356 nan 8.150 nan 0.000 0.443 108 R N -0.746 119.759 120.500 0.008 0.000 2.105 108 R HA -0.196 4.139 4.340 -0.008 0.000 0.239 108 R C 1.852 178.258 176.300 0.177 0.000 1.135 108 R CA 1.921 58.055 56.100 0.056 0.000 0.967 108 R CB -0.517 29.795 30.300 0.020 0.000 0.861 108 R HN 0.797 nan 8.270 nan 0.000 0.442 109 H N -1.914 117.236 119.070 0.133 0.000 2.491 109 H HA 0.015 4.567 4.556 -0.008 0.000 0.290 109 H C 1.188 176.584 175.328 0.113 0.000 1.050 109 H CA 0.346 56.495 56.048 0.169 0.000 1.309 109 H CB 0.321 30.260 29.762 0.295 0.000 1.392 109 H HN 0.633 nan 8.280 nan 0.000 0.554 110 G N 0.032 108.961 108.800 0.215 0.000 2.184 110 G HA2 -0.232 3.724 3.960 -0.008 0.000 0.206 110 G HA3 -0.232 3.724 3.960 -0.008 0.000 0.206 110 G C 0.408 175.351 174.900 0.072 0.000 0.995 110 G CA -0.073 45.098 45.100 0.119 0.000 0.651 110 G HN 0.618 nan 8.290 nan 0.000 0.511 111 A N -0.026 122.859 122.820 0.108 0.000 2.445 111 A HA 0.717 5.033 4.320 -0.008 0.000 0.242 111 A C 1.245 178.730 177.584 -0.165 0.000 1.075 111 A CA 0.574 52.601 52.037 -0.016 0.000 0.777 111 A CB 0.307 19.344 19.000 0.062 0.000 1.013 111 A HN 0.332 nan 8.150 nan 0.000 0.493 112 R N 0.297 120.515 120.500 -0.470 0.000 2.538 112 R HA 0.149 4.484 4.340 -0.008 0.000 0.372 112 R C -0.621 175.078 176.300 -1.001 0.000 0.950 112 R CA 0.166 55.783 56.100 -0.806 0.000 1.168 112 R CB 0.524 30.631 30.300 -0.322 0.000 1.542 112 R HN 0.780 nan 8.270 nan 0.000 0.536 113 R N 0.811 120.778 120.500 -0.887 0.000 2.500 113 R HA 0.436 4.771 4.340 -0.008 0.000 0.299 113 R C -1.412 174.481 176.300 -0.679 0.000 1.038 113 R CA -0.685 54.843 56.100 -0.953 0.000 0.903 113 R CB 2.045 31.574 30.300 -1.285 0.000 1.177 113 R HN -0.163 nan 8.270 nan 0.000 0.455 114 L N 2.921 123.934 121.223 -0.350 0.000 2.410 114 L HA 0.557 4.892 4.340 -0.008 0.000 0.270 114 L C -1.360 175.590 176.870 0.133 0.000 0.983 114 L CA -0.748 54.072 54.840 -0.034 0.000 0.822 114 L CB 2.378 44.554 42.059 0.196 0.000 1.285 114 L HN 0.331 nan 8.230 nan 0.000 0.409 115 V N 6.168 126.150 119.914 0.114 0.000 2.384 115 V HA 0.453 4.569 4.120 -0.008 0.000 0.287 115 V C -0.194 175.959 176.094 0.097 0.000 1.020 115 V CA -0.469 61.918 62.300 0.146 0.000 0.850 115 V CB 1.488 33.383 31.823 0.121 0.000 0.987 115 V HN 0.595 nan 8.190 nan 0.000 0.436 116 L N 5.588 126.868 121.223 0.094 0.000 2.262 116 L HA 0.551 4.887 4.340 -0.008 0.000 0.288 116 L C -0.070 176.829 176.870 0.048 0.000 1.035 116 L CA -0.006 54.879 54.840 0.074 0.000 0.820 116 L CB 1.280 43.385 42.059 0.077 0.000 1.204 116 L HN 0.631 nan 8.230 nan 0.000 0.424 117 M N 4.438 124.064 119.600 0.042 0.000 2.080 117 M HA 0.287 4.763 4.480 -0.008 0.000 0.350 117 M C -0.436 175.893 176.300 0.049 0.000 1.143 117 M CA -0.502 54.812 55.300 0.025 0.000 1.064 117 M CB 0.584 33.191 32.600 0.011 0.000 1.429 117 M HN 0.475 nan 8.290 nan 0.000 0.418 118 N N 2.728 121.433 118.700 0.009 0.000 2.529 118 N HA 0.404 5.139 4.740 -0.008 0.000 0.278 118 N C 0.486 176.045 175.510 0.083 0.000 1.146 118 N CA 0.314 53.388 53.050 0.040 0.000 0.980 118 N CB 1.370 39.836 38.487 -0.035 0.000 1.124 118 N HN 0.747 nan 8.380 nan 0.000 0.458 119 G N 0.734 109.710 108.800 0.294 0.000 3.342 119 G HA2 0.000 3.956 3.960 -0.008 0.000 0.252 119 G HA3 0.000 3.956 3.960 -0.008 0.000 0.252 119 G C -0.657 174.707 174.900 0.774 0.000 1.011 119 G CA -0.038 45.412 45.100 0.583 0.000 0.869 119 G HN 0.705 nan 8.290 nan 0.000 0.514 120 H N -0.929 118.455 119.070 0.523 0.000 2.727 120 H HA 0.373 4.925 4.556 -0.007 0.000 0.330 120 H C 0.532 176.182 175.328 0.537 0.000 0.986 120 H CA -1.175 55.174 56.048 0.502 0.000 1.251 120 H CB 0.887 30.855 29.762 0.344 0.000 1.493 120 H HN -0.009 nan 8.280 nan 0.000 0.515 121 Y N 3.614 124.021 120.300 0.178 0.000 2.102 121 Y HA -0.301 4.245 4.550 -0.008 0.000 0.280 121 Y C 1.517 177.430 175.900 0.022 0.000 1.178 121 Y CA 2.462 60.659 58.100 0.163 0.000 1.146 121 Y CB 0.316 38.764 38.460 -0.020 0.000 0.968 121 Y HN 0.734 nan 8.280 nan 0.000 0.504 122 E N -0.245 119.923 120.200 -0.054 0.000 2.478 122 E HA -0.127 4.219 4.350 -0.008 0.000 0.198 122 E C 1.556 178.319 176.600 0.271 0.000 1.046 122 E CA 0.688 57.168 56.400 0.133 0.000 0.870 122 E CB -0.185 29.609 29.700 0.157 0.000 0.818 122 E HN 0.449 nan 8.360 nan 0.000 0.527 123 N N -0.363 118.472 118.700 0.224 0.000 2.331 123 N HA -0.037 4.699 4.740 -0.008 0.000 0.180 123 N C 1.380 177.022 175.510 0.219 0.000 1.019 123 N CA 0.591 53.844 53.050 0.338 0.000 0.881 123 N CB -0.043 38.639 38.487 0.325 0.000 0.972 123 N HN 0.013 nan 8.380 nan 0.000 0.435 124 S N 1.038 116.783 115.700 0.074 0.000 2.368 124 S HA -0.134 4.331 4.470 -0.008 0.000 0.226 124 S C 1.829 176.380 174.600 -0.082 0.000 1.044 124 S CA 1.152 59.337 58.200 -0.024 0.000 1.062 124 S CB -0.129 63.010 63.200 -0.102 0.000 0.931 124 S HN 0.286 nan 8.310 nan 0.000 0.440 125 M N 0.021 119.494 119.600 -0.212 0.000 2.394 125 M HA 0.098 4.574 4.480 -0.008 0.000 0.264 125 M C 1.603 177.603 176.300 -0.500 0.000 1.073 125 M CA 1.074 56.134 55.300 -0.400 0.000 1.111 125 M CB -1.393 30.873 32.600 -0.556 0.000 1.401 125 M HN 0.298 nan 8.290 nan 0.000 0.448 126 F N -0.070 119.822 119.950 -0.095 0.000 2.293 126 F HA 0.007 4.530 4.527 -0.007 0.000 0.297 126 F C 2.244 178.029 175.800 -0.024 0.000 1.089 126 F CA 0.540 58.494 58.000 -0.077 0.000 1.377 126 F CB -0.708 38.231 39.000 -0.100 0.000 1.051 126 F HN 0.004 nan 8.300 nan 0.000 0.511 127 I N -0.508 120.138 120.570 0.126 0.000 2.179 127 I HA -0.259 3.907 4.170 -0.008 0.000 0.242 127 I C 2.311 178.442 176.117 0.023 0.000 1.088 127 I CA 0.932 62.279 61.300 0.079 0.000 1.357 127 I CB -0.589 37.454 38.000 0.071 0.000 1.051 127 I HN -0.072 nan 8.210 nan 0.000 0.409 128 V N 0.807 120.705 119.914 -0.026 0.000 2.332 128 V HA -0.308 3.808 4.120 -0.008 0.000 0.248 128 V C 2.536 178.603 176.094 -0.046 0.000 1.055 128 V CA 2.291 64.563 62.300 -0.047 0.000 1.038 128 V CB -0.599 31.173 31.823 -0.085 0.000 0.651 128 V HN 0.441 nan 8.190 nan 0.000 0.450 129 E N 0.681 120.846 120.200 -0.059 0.000 2.106 129 E HA -0.098 4.247 4.350 -0.008 0.000 0.192 129 E C 2.198 178.792 176.600 -0.009 0.000 0.984 129 E CA 1.457 57.834 56.400 -0.039 0.000 0.806 129 E CB -0.751 28.926 29.700 -0.038 0.000 0.750 129 E HN 0.475 nan 8.360 nan 0.000 0.458 130 G N 0.790 109.601 108.800 0.017 0.000 2.440 130 G HA2 -0.246 3.710 3.960 -0.008 0.000 0.218 130 G HA3 -0.246 3.710 3.960 -0.008 0.000 0.218 130 G C 1.670 176.559 174.900 -0.019 0.000 1.154 130 G CA 1.093 46.200 45.100 0.012 0.000 0.767 130 G HN 0.330 nan 8.290 nan 0.000 0.552 131 I N 0.628 121.189 120.570 -0.014 0.000 2.179 131 I HA -0.139 4.027 4.170 -0.008 0.000 0.242 131 I C 2.433 178.522 176.117 -0.048 0.000 1.088 131 I CA 1.576 62.861 61.300 -0.025 0.000 1.357 131 I CB -0.289 37.715 38.000 0.007 0.000 1.051 131 I HN 0.134 nan 8.210 nan 0.000 0.409 132 D N 1.001 121.376 120.400 -0.042 0.000 2.104 132 D HA -0.178 4.458 4.640 -0.008 0.000 0.194 132 D C 2.241 178.495 176.300 -0.078 0.000 0.994 132 D CA 1.391 55.360 54.000 -0.053 0.000 0.830 132 D CB -0.036 40.737 40.800 -0.045 0.000 0.959 132 D HN 0.214 nan 8.370 nan 0.000 0.452 133 L N -0.156 121.026 121.223 -0.070 0.000 2.093 133 L HA -0.060 4.276 4.340 -0.008 0.000 0.208 133 L C 2.557 179.351 176.870 -0.127 0.000 1.085 133 L CA 0.961 55.750 54.840 -0.084 0.000 0.755 133 L CB -0.507 41.523 42.059 -0.048 0.000 0.904 133 L HN 0.076 nan 8.230 nan 0.000 0.435 134 A N 0.281 123.025 122.820 -0.125 0.000 1.873 134 A HA -0.130 4.186 4.320 -0.008 0.000 0.215 134 A C 2.251 179.706 177.584 -0.214 0.000 1.186 134 A CA 1.257 53.189 52.037 -0.174 0.000 0.616 134 A CB -0.636 18.246 19.000 -0.196 0.000 0.823 134 A HN 0.335 nan 8.150 nan 0.000 0.442 135 L N -0.952 120.163 121.223 -0.179 0.000 2.141 135 L HA -0.160 4.175 4.340 -0.008 0.000 0.209 135 L C 2.779 179.534 176.870 -0.191 0.000 1.094 135 L CA 1.523 56.270 54.840 -0.155 0.000 0.763 135 L CB -0.445 41.566 42.059 -0.079 0.000 0.908 135 L HN 0.500 nan 8.230 nan 0.000 0.437 136 R N 0.629 120.988 120.500 -0.235 0.000 2.073 136 R HA -0.201 4.134 4.340 -0.008 0.000 0.234 136 R C 2.054 177.925 176.300 -0.714 0.000 1.134 136 R CA 1.771 57.640 56.100 -0.385 0.000 0.952 136 R CB -0.119 29.990 30.300 -0.320 0.000 0.850 136 R HN 0.393 nan 8.270 nan 0.000 0.433 137 E N 0.424 120.299 120.200 -0.541 0.000 2.110 137 E HA -0.180 4.165 4.350 -0.008 0.000 0.193 137 E C 2.140 178.587 176.600 -0.254 0.000 0.988 137 E CA 1.270 57.394 56.400 -0.460 0.000 0.804 137 E CB -0.067 29.519 29.700 -0.190 0.000 0.745 137 E HN 0.380 nan 8.360 nan 0.000 0.458 138 L N 0.535 121.634 121.223 -0.207 0.000 2.046 138 L HA -0.202 4.133 4.340 -0.008 0.000 0.208 138 L C 2.761 179.596 176.870 -0.058 0.000 1.077 138 L CA 1.121 55.895 54.840 -0.110 0.000 0.747 138 L CB -0.385 41.604 42.059 -0.117 0.000 0.896 138 L HN 0.097 nan 8.230 nan 0.000 0.432 139 R N -0.652 119.784 120.500 -0.105 0.000 2.091 139 R HA -0.223 4.112 4.340 -0.008 0.000 0.238 139 R C 2.433 178.788 176.300 0.092 0.000 1.136 139 R CA 1.690 57.775 56.100 -0.025 0.000 0.959 139 R CB -0.281 29.988 30.300 -0.052 0.000 0.856 139 R HN 0.211 nan 8.270 nan 0.000 0.437 140 Y N -0.071 120.226 120.300 -0.005 0.000 2.256 140 Y HA -0.109 4.436 4.550 -0.008 0.000 0.288 140 Y C 2.161 178.059 175.900 -0.002 0.000 1.155 140 Y CA 0.837 58.934 58.100 -0.004 0.000 1.203 140 Y CB -0.726 37.728 38.460 -0.009 0.000 0.980 140 Y HN 0.220 nan 8.280 nan 0.000 0.530 141 A N -0.933 121.981 122.820 0.156 0.000 2.278 141 A HA 0.449 4.764 4.320 -0.008 0.000 0.212 141 A C 2.008 179.631 177.584 0.066 0.000 1.213 141 A CA 0.739 52.830 52.037 0.089 0.000 0.840 141 A CB -0.924 18.111 19.000 0.059 0.000 0.866 141 A HN 0.578 nan 8.150 nan 0.000 0.489 142 G N -0.818 108.024 108.800 0.070 0.000 2.143 142 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.249 142 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.249 142 G C 0.042 174.971 174.900 0.049 0.000 0.981 142 G CA 0.306 45.439 45.100 0.055 0.000 0.665 142 G HN 0.489 nan 8.290 nan 0.000 0.528 143 I N 0.453 121.051 120.570 0.047 0.000 2.312 143 I HA 0.366 4.532 4.170 -0.008 0.000 0.290 143 I C 1.026 177.177 176.117 0.058 0.000 1.008 143 I CA -0.155 61.179 61.300 0.056 0.000 1.226 143 I CB 1.656 39.694 38.000 0.062 0.000 1.371 143 I HN 0.121 nan 8.210 nan 0.000 0.468 144 Q N 3.092 122.931 119.800 0.064 0.000 2.139 144 Q HA 0.031 4.367 4.340 -0.008 0.000 0.219 144 Q C 0.110 176.160 176.000 0.082 0.000 0.805 144 Q CA -0.024 55.818 55.803 0.064 0.000 1.024 144 Q CB 0.613 29.379 28.738 0.046 0.000 1.163 144 Q HN 0.748 nan 8.270 nan 0.000 0.485 145 D N -0.713 119.745 120.400 0.097 0.000 2.424 145 D HA -0.011 4.625 4.640 -0.008 0.000 0.220 145 D C -0.236 176.124 176.300 0.100 0.000 1.150 145 D CA -0.387 53.662 54.000 0.082 0.000 0.831 145 D CB -0.216 40.613 40.800 0.048 0.000 0.981 145 D HN -0.004 nan 8.370 nan 0.000 0.500 146 F N 2.024 121.987 119.950 0.021 0.000 2.420 146 F HA 0.361 4.883 4.527 -0.008 0.000 0.352 146 F C 0.279 176.110 175.800 0.052 0.000 1.108 146 F CA -0.575 57.438 58.000 0.023 0.000 1.162 146 F CB 0.960 39.962 39.000 0.004 0.000 1.118 146 F HN -0.270 nan 8.300 nan 0.000 0.510 147 K N 5.103 125.549 120.400 0.076 0.000 2.378 147 K HA 0.728 5.044 4.320 -0.008 0.000 0.252 147 K C -2.070 174.703 176.600 0.289 0.000 0.931 147 K CA -0.709 55.708 56.287 0.217 0.000 0.794 147 K CB 1.765 34.415 32.500 0.250 0.000 1.181 147 K HN 0.475 nan 8.250 nan 0.000 0.425 148 V N 3.744 123.835 119.914 0.296 0.000 2.588 148 V HA 0.423 4.538 4.120 -0.008 0.000 0.304 148 V C -0.809 175.406 176.094 0.201 0.000 1.042 148 V CA -0.962 61.512 62.300 0.289 0.000 0.877 148 V CB 1.833 33.803 31.823 0.246 0.000 0.996 148 V HN 0.549 nan 8.190 nan 0.000 0.425 149 V N 4.899 124.945 119.914 0.220 0.000 2.459 149 V HA 0.614 4.729 4.120 -0.008 0.000 0.295 149 V C -0.348 175.807 176.094 0.101 0.000 1.029 149 V CA -0.579 61.785 62.300 0.106 0.000 0.874 149 V CB 1.949 33.809 31.823 0.062 0.000 0.985 149 V HN 0.644 nan 8.190 nan 0.000 0.438 150 V N 7.629 127.578 119.914 0.058 0.000 2.656 150 V HA 0.886 5.002 4.120 -0.008 0.000 0.307 150 V C -1.171 174.934 176.094 0.018 0.000 1.051 150 V CA -0.414 61.910 62.300 0.040 0.000 0.893 150 V CB 1.769 33.608 31.823 0.027 0.000 0.999 150 V HN 0.876 nan 8.190 nan 0.000 0.426 151 L N 3.524 124.747 121.223 0.000 0.000 2.622 151 L HA 0.810 5.145 4.340 -0.008 0.000 0.258 151 L C -0.720 176.060 176.870 -0.149 0.000 0.996 151 L CA -0.428 54.399 54.840 -0.023 0.000 0.858 151 L CB 1.908 44.051 42.059 0.140 0.000 1.449 151 L HN 0.401 nan 8.230 nan 0.000 0.411 152 S N 0.285 115.774 115.700 -0.350 0.000 2.442 152 S HA 0.347 4.813 4.470 -0.008 0.000 0.297 152 S C 0.415 174.519 174.600 -0.826 0.000 1.131 152 S CA -0.286 57.413 58.200 -0.835 0.000 1.092 152 S CB 0.718 63.077 63.200 -1.401 0.000 0.998 152 S HN 0.829 nan 8.310 nan 0.000 0.478 153 Y N 1.757 121.678 120.300 -0.632 0.000 2.256 153 Y HA -0.192 4.353 4.550 -0.009 0.000 0.288 153 Y C 1.740 177.563 175.900 -0.129 0.000 1.155 153 Y CA 1.419 59.367 58.100 -0.252 0.000 1.203 153 Y CB -0.839 37.562 38.460 -0.099 0.000 0.980 153 Y HN 0.831 nan 8.280 nan 0.000 0.530 154 W N 1.253 122.095 121.300 -0.762 0.000 2.392 154 W HA -0.027 4.628 4.660 -0.008 0.000 0.279 154 W C 1.032 177.040 176.519 -0.851 0.000 1.225 154 W CA 0.795 57.526 57.345 -1.023 0.000 1.233 154 W CB -0.974 27.288 29.460 -1.996 0.000 1.122 154 W HN -0.030 nan 8.180 nan 0.000 0.561 155 D N 0.575 120.662 120.400 -0.521 0.000 2.309 155 D HA -0.141 4.494 4.640 -0.008 0.000 0.212 155 D C 1.343 177.587 176.300 -0.094 0.000 0.968 155 D CA 1.014 54.890 54.000 -0.206 0.000 0.882 155 D CB -0.594 40.065 40.800 -0.234 0.000 0.918 155 D HN 0.240 nan 8.370 nan 0.000 0.503 156 F N 0.270 120.176 119.950 -0.073 0.000 2.780 156 F HA 0.004 4.527 4.527 -0.008 0.000 0.299 156 F C 1.103 176.963 175.800 0.100 0.000 1.146 156 F CA 0.150 58.164 58.000 0.022 0.000 1.428 156 F CB 0.284 39.300 39.000 0.027 0.000 1.115 156 F HN -0.291 nan 8.300 nan 0.000 0.583 157 V N 2.000 122.090 119.914 0.293 0.000 2.276 157 V HA 0.074 4.189 4.120 -0.008 0.000 0.249 157 V C 0.755 177.012 176.094 0.272 0.000 1.160 157 V CA 0.097 62.601 62.300 0.340 0.000 1.042 157 V CB 0.083 32.219 31.823 0.522 0.000 1.224 157 V HN 0.252 nan 8.190 nan 0.000 0.496 158 K N 1.410 121.901 120.400 0.151 0.000 2.436 158 K HA 0.125 4.441 4.320 -0.008 0.000 0.198 158 K C 0.500 177.121 176.600 0.035 0.000 1.174 158 K CA -0.240 56.084 56.287 0.062 0.000 0.951 158 K CB 0.577 33.089 32.500 0.021 0.000 1.040 158 K HN 0.627 nan 8.250 nan 0.000 0.536 159 D N 3.180 123.619 120.400 0.064 0.000 2.502 159 D HA -0.033 4.603 4.640 -0.008 0.000 0.249 159 D C -1.754 174.568 176.300 0.037 0.000 1.188 159 D CA -1.132 52.897 54.000 0.049 0.000 0.890 159 D CB 1.187 42.026 40.800 0.065 0.000 1.140 159 D HN -0.123 nan 8.370 nan 0.000 0.505 160 P HA -0.208 nan 4.420 nan 0.000 0.216 160 P C 0.953 178.272 177.300 0.033 0.000 1.153 160 P CA 1.656 64.764 63.100 0.014 0.000 0.858 160 P CB 0.044 31.750 31.700 0.010 0.000 0.789 161 A N -0.672 122.170 122.820 0.036 0.000 1.902 161 A HA -0.164 4.151 4.320 -0.008 0.000 0.217 161 A C 2.374 179.990 177.584 0.052 0.000 1.181 161 A CA 1.932 53.993 52.037 0.040 0.000 0.623 161 A CB -1.688 17.332 19.000 0.035 0.000 0.818 161 A HN 0.052 nan 8.150 nan 0.000 0.443 162 V N 0.527 120.480 119.914 0.065 0.000 2.358 162 V HA -0.226 3.890 4.120 -0.008 0.000 0.246 162 V C 2.433 178.588 176.094 0.102 0.000 1.047 162 V CA 1.605 63.955 62.300 0.084 0.000 1.035 162 V CB -0.625 31.265 31.823 0.111 0.000 0.658 162 V HN 0.508 nan 8.190 nan 0.000 0.452 163 I N 0.093 120.729 120.570 0.110 0.000 2.208 163 I HA -0.268 3.898 4.170 -0.008 0.000 0.245 163 I C 2.546 178.772 176.117 0.182 0.000 1.097 163 I CA 1.864 63.261 61.300 0.161 0.000 1.363 163 I CB -1.044 36.981 38.000 0.042 0.000 1.051 163 I HN 0.409 nan 8.210 nan 0.000 0.413 164 Q N 1.013 120.879 119.800 0.110 0.000 2.119 164 Q HA -0.184 4.152 4.340 -0.008 0.000 0.201 164 Q C 2.185 178.227 176.000 0.069 0.000 0.972 164 Q CA 1.527 57.388 55.803 0.097 0.000 0.847 164 Q CB -0.143 28.633 28.738 0.064 0.000 0.903 164 Q HN 0.505 nan 8.270 nan 0.000 0.433 165 Q N -0.492 119.337 119.800 0.048 0.000 2.135 165 Q HA -0.138 4.197 4.340 -0.008 0.000 0.204 165 Q C 2.016 178.005 176.000 -0.018 0.000 0.981 165 Q CA 1.473 57.288 55.803 0.020 0.000 0.856 165 Q CB -0.074 28.677 28.738 0.021 0.000 0.902 165 Q HN 0.408 nan 8.270 nan 0.000 0.425 166 L N -1.400 119.789 121.223 -0.057 0.000 2.162 166 L HA -0.038 4.297 4.340 -0.008 0.000 0.205 166 L C 0.345 176.983 176.870 -0.387 0.000 1.086 166 L CA 0.638 55.318 54.840 -0.266 0.000 0.778 166 L CB 0.186 41.996 42.059 -0.415 0.000 0.928 166 L HN 0.168 nan 8.230 nan 0.000 0.446 167 Y N -0.399 119.957 120.300 0.093 0.000 2.748 167 Y HA 0.261 4.806 4.550 -0.009 0.000 0.359 167 Y C -1.655 174.273 175.900 0.047 0.000 1.030 167 Y CA -1.871 56.273 58.100 0.073 0.000 1.169 167 Y CB 0.346 38.869 38.460 0.106 0.000 1.127 167 Y HN -0.075 nan 8.280 nan 0.000 0.644 168 P HA -0.158 nan 4.420 nan 0.000 0.220 168 P C 0.282 177.628 177.300 0.077 0.000 1.148 168 P CA 1.457 64.608 63.100 0.085 0.000 0.803 168 P CB 0.475 32.204 31.700 0.047 0.000 0.782 169 E N -0.383 119.867 120.200 0.083 0.000 2.479 169 E HA 0.356 4.701 4.350 -0.008 0.000 0.193 169 E C 0.679 177.305 176.600 0.043 0.000 1.049 169 E CA 0.030 56.460 56.400 0.049 0.000 0.870 169 E CB -0.020 29.698 29.700 0.030 0.000 0.944 169 E HN 0.211 nan 8.360 nan 0.000 0.492 170 G N 1.647 110.495 108.800 0.080 0.000 2.592 170 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.685 170 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.685 170 G C -1.218 173.682 174.900 -0.001 0.000 1.278 170 G CA -1.095 44.034 45.100 0.047 0.000 0.822 170 G HN 0.112 nan 8.290 nan 0.000 0.652 171 F N 2.800 122.614 119.950 -0.227 0.000 2.467 171 F HA 0.610 5.133 4.527 -0.007 0.000 0.362 171 F C 0.889 176.403 175.800 -0.477 0.000 1.090 171 F CA -1.335 56.340 58.000 -0.541 0.000 1.202 171 F CB 0.850 39.569 39.000 -0.467 0.000 1.113 171 F HN 0.353 nan 8.300 nan 0.000 0.541 172 L N 6.058 126.568 121.223 -1.188 0.000 3.017 172 L HA 0.340 4.676 4.340 -0.008 0.000 0.255 172 L C 0.336 176.571 176.870 -1.058 0.000 1.247 172 L CA 0.607 54.925 54.840 -0.869 0.000 1.038 172 L CB -0.752 41.011 42.059 -0.494 0.000 1.380 172 L HN 0.937 nan 8.230 nan 0.000 0.548 173 G N -0.982 106.646 108.800 -1.953 0.000 2.785 173 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.686 173 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.686 173 G C 0.032 174.373 174.900 -0.931 0.000 1.155 173 G CA -0.285 44.058 45.100 -1.263 0.000 0.760 173 G HN 0.389 nan 8.290 nan 0.000 0.624 174 W N 0.369 121.505 121.300 -0.273 0.000 2.465 174 W HA 0.003 4.658 4.660 -0.009 0.000 0.268 174 W C 2.380 178.635 176.519 -0.439 0.000 1.242 174 W CA 0.892 58.055 57.345 -0.304 0.000 1.248 174 W CB 0.097 29.429 29.460 -0.213 0.000 1.118 174 W HN 0.822 nan 8.180 nan 0.000 0.587 175 D N 0.193 120.413 120.400 -0.300 0.000 2.117 175 D HA -0.170 4.465 4.640 -0.008 0.000 0.198 175 D C 1.731 177.808 176.300 -0.372 0.000 0.982 175 D CA 1.263 54.854 54.000 -0.681 0.000 0.828 175 D CB -0.917 39.486 40.800 -0.662 0.000 0.967 175 D HN 0.089 nan 8.370 nan 0.000 0.464 176 I N 0.650 121.055 120.570 -0.273 0.000 3.111 176 I HA -0.047 4.118 4.170 -0.008 0.000 0.272 176 I C 1.024 177.081 176.117 -0.099 0.000 1.268 176 I CA 0.390 61.598 61.300 -0.154 0.000 1.467 176 I CB -1.117 36.772 38.000 -0.186 0.000 1.087 176 I HN 0.017 nan 8.210 nan 0.000 0.467 177 E N 1.691 121.813 120.200 -0.129 0.000 2.467 177 E HA -0.102 4.243 4.350 -0.008 0.000 0.321 177 E C -0.256 176.403 176.600 0.099 0.000 1.388 177 E CA 0.091 56.508 56.400 0.028 0.000 1.508 177 E CB -0.963 28.804 29.700 0.112 0.000 1.250 177 E HN 0.273 nan 8.360 nan 0.000 0.500 178 H N 0.992 120.062 119.070 -0.000 0.000 2.595 178 H HA 0.467 5.018 4.556 -0.010 0.000 0.313 178 H C 0.894 176.277 175.328 0.093 0.000 1.023 178 H CA 0.317 56.372 56.048 0.011 0.000 1.218 178 H CB 0.724 30.433 29.762 -0.090 0.000 1.403 178 H HN 0.371 nan 8.280 nan 0.000 0.477 179 G N 3.259 111.940 108.800 -0.197 0.000 2.153 179 G HA2 -0.237 3.719 3.960 -0.008 0.000 0.252 179 G HA3 -0.237 3.719 3.960 -0.008 0.000 0.252 179 G C 0.628 175.628 174.900 0.166 0.000 0.994 179 G CA 0.485 45.565 45.100 -0.034 0.000 0.698 179 G HN 1.039 nan 8.290 nan 0.000 0.521 180 G N -1.303 107.598 108.800 0.169 0.000 2.695 180 G HA2 0.545 4.501 3.960 -0.008 0.000 0.213 180 G HA3 0.545 4.501 3.960 -0.008 0.000 0.213 180 G C 1.288 176.310 174.900 0.202 0.000 1.406 180 G CA 0.513 45.709 45.100 0.159 0.000 1.049 180 G HN 0.646 nan 8.290 nan 0.000 0.573 181 V N -0.288 119.747 119.914 0.202 0.000 2.343 181 V HA -0.122 3.993 4.120 -0.008 0.000 0.247 181 V C 2.291 178.507 176.094 0.204 0.000 1.051 181 V CA 2.153 64.540 62.300 0.145 0.000 1.036 181 V CB -0.799 31.060 31.823 0.061 0.000 0.654 181 V HN 0.512 nan 8.190 nan 0.000 0.451 182 F N 1.139 121.209 119.950 0.199 0.000 2.051 182 F HA -0.171 4.350 4.527 -0.009 0.000 0.296 182 F C 2.514 178.466 175.800 0.254 0.000 1.122 182 F CA 2.224 60.385 58.000 0.269 0.000 1.201 182 F CB -0.213 39.096 39.000 0.515 0.000 0.978 182 F HN 0.151 nan 8.300 nan 0.000 0.472 183 E N -0.613 119.862 120.200 0.458 0.000 2.072 183 E HA -0.168 4.178 4.350 -0.008 0.000 0.191 183 E C 2.092 178.781 176.600 0.147 0.000 0.985 183 E CA 1.761 58.342 56.400 0.301 0.000 0.801 183 E CB -0.355 29.567 29.700 0.370 0.000 0.750 183 E HN 0.410 nan 8.360 nan 0.000 0.452 184 T N 0.626 115.285 114.554 0.175 0.000 2.777 184 T HA -0.107 4.239 4.350 -0.008 0.000 0.266 184 T C 2.146 176.889 174.700 0.071 0.000 1.040 184 T CA 1.212 63.401 62.100 0.149 0.000 1.141 184 T CB -0.134 68.863 68.868 0.215 0.000 0.868 184 T HN 0.032 nan 8.240 nan 0.000 0.444 185 S N 1.366 117.085 115.700 0.033 0.000 2.356 185 S HA 0.033 4.498 4.470 -0.008 0.000 0.223 185 S C 2.032 176.600 174.600 -0.054 0.000 1.032 185 S CA 0.838 59.026 58.200 -0.020 0.000 1.005 185 S CB -0.491 62.682 63.200 -0.044 0.000 0.867 185 S HN 0.335 nan 8.310 nan 0.000 0.449 186 L N 0.864 122.029 121.223 -0.097 0.000 2.042 186 L HA -0.128 4.207 4.340 -0.008 0.000 0.210 186 L C 2.574 179.417 176.870 -0.046 0.000 1.076 186 L CA 0.968 55.746 54.840 -0.102 0.000 0.749 186 L CB -0.407 41.575 42.059 -0.129 0.000 0.893 186 L HN 0.337 nan 8.230 nan 0.000 0.432 187 M N -0.841 118.766 119.600 0.012 0.000 2.175 187 M HA -0.177 4.299 4.480 -0.008 0.000 0.264 187 M C 2.335 178.649 176.300 0.024 0.000 1.063 187 M CA 1.647 56.982 55.300 0.059 0.000 1.119 187 M CB -0.817 31.828 32.600 0.075 0.000 1.377 187 M HN 0.268 nan 8.290 nan 0.000 0.415 188 L N -0.364 120.864 121.223 0.010 0.000 2.131 188 L HA -0.160 4.175 4.340 -0.008 0.000 0.210 188 L C 2.661 179.507 176.870 -0.040 0.000 1.092 188 L CA 1.072 55.912 54.840 -0.000 0.000 0.759 188 L CB -0.727 41.335 42.059 0.005 0.000 0.903 188 L HN 0.255 nan 8.230 nan 0.000 0.435 189 A N -0.373 122.406 122.820 -0.069 0.000 1.929 189 A HA -0.046 4.269 4.320 -0.008 0.000 0.216 189 A C 2.131 179.610 177.584 -0.176 0.000 1.176 189 A CA 1.188 53.164 52.037 -0.101 0.000 0.628 189 A CB -0.287 18.655 19.000 -0.098 0.000 0.816 189 A HN 0.362 nan 8.150 nan 0.000 0.444 190 L N -3.241 117.821 121.223 -0.268 0.000 2.316 190 L HA 0.142 4.478 4.340 -0.008 0.000 0.207 190 L C 0.069 176.435 176.870 -0.840 0.000 1.070 190 L CA 0.497 54.966 54.840 -0.617 0.000 0.820 190 L CB 0.255 41.828 42.059 -0.811 0.000 0.992 190 L HN 0.417 nan 8.230 nan 0.000 0.466 191 Y N -1.132 119.153 120.300 -0.025 0.000 2.512 191 Y HA 0.265 4.812 4.550 -0.006 0.000 0.326 191 Y C -1.846 174.043 175.900 -0.019 0.000 1.008 191 Y CA -2.363 55.722 58.100 -0.025 0.000 1.139 191 Y CB -0.249 38.191 38.460 -0.034 0.000 1.137 191 Y HN -0.088 nan 8.280 nan 0.000 0.630 192 P HA -0.170 nan 4.420 nan 0.000 0.217 192 P C 0.690 178.023 177.300 0.055 0.000 1.148 192 P CA 1.580 64.708 63.100 0.046 0.000 0.828 192 P CB 0.579 32.288 31.700 0.016 0.000 0.783 193 D N -0.445 119.992 120.400 0.062 0.000 2.310 193 D HA -0.027 4.608 4.640 -0.008 0.000 0.212 193 D C 1.694 178.017 176.300 0.039 0.000 0.965 193 D CA 0.721 54.748 54.000 0.046 0.000 0.879 193 D CB -0.238 40.587 40.800 0.041 0.000 0.921 193 D HN 0.295 nan 8.370 nan 0.000 0.510 194 L N 0.118 121.371 121.223 0.049 0.000 2.628 194 L HA 0.142 4.477 4.340 -0.008 0.000 0.229 194 L C -0.033 176.846 176.870 0.015 0.000 1.137 194 L CA -0.053 54.798 54.840 0.018 0.000 0.909 194 L CB 0.686 42.744 42.059 -0.001 0.000 1.137 194 L HN -0.260 nan 8.230 nan 0.000 0.470 195 V N -0.989 118.949 119.914 0.040 0.000 2.656 195 V HA 0.352 4.467 4.120 -0.008 0.000 0.307 195 V C -0.997 175.142 176.094 0.075 0.000 1.051 195 V CA -0.650 61.685 62.300 0.059 0.000 0.893 195 V CB 2.546 34.419 31.823 0.083 0.000 0.999 195 V HN -0.085 nan 8.190 nan 0.000 0.426 196 D N 3.200 123.665 120.400 0.107 0.000 2.404 196 D HA 0.285 4.920 4.640 -0.008 0.000 0.267 196 D C 0.601 176.978 176.300 0.128 0.000 1.194 196 D CA -0.478 53.581 54.000 0.099 0.000 0.910 196 D CB 1.585 42.436 40.800 0.085 0.000 1.090 196 D HN 0.311 nan 8.370 nan 0.000 0.511 197 L N 2.657 123.936 121.223 0.093 0.000 2.129 197 L HA -0.134 4.202 4.340 -0.008 0.000 0.212 197 L C 1.350 178.233 176.870 0.022 0.000 1.087 197 L CA 1.690 56.561 54.840 0.050 0.000 0.757 197 L CB -0.160 41.913 42.059 0.024 0.000 0.896 197 L HN 0.341 nan 8.230 nan 0.000 0.434 198 D N -0.849 119.573 120.400 0.037 0.000 2.309 198 D HA -0.133 4.503 4.640 -0.008 0.000 0.212 198 D C 1.977 178.305 176.300 0.046 0.000 0.968 198 D CA 0.755 54.773 54.000 0.030 0.000 0.882 198 D CB -0.029 40.791 40.800 0.033 0.000 0.918 198 D HN 0.419 nan 8.370 nan 0.000 0.503 199 R N 0.073 120.622 120.500 0.082 0.000 2.317 199 R HA 0.123 4.459 4.340 -0.008 0.000 0.208 199 R C 0.376 176.737 176.300 0.103 0.000 0.914 199 R CA -0.124 56.051 56.100 0.126 0.000 1.060 199 R CB 0.625 31.035 30.300 0.184 0.000 1.015 199 R HN -0.005 nan 8.270 nan 0.000 0.498 200 V N 2.154 122.060 119.914 -0.014 0.000 2.694 200 V HA -0.044 4.071 4.120 -0.008 0.000 0.306 200 V C 0.455 176.480 176.094 -0.114 0.000 1.054 200 V CA 0.409 62.599 62.300 -0.184 0.000 1.161 200 V CB 1.394 33.029 31.823 -0.314 0.000 0.916 200 V HN -0.083 nan 8.190 nan 0.000 0.490 201 V N 4.284 124.116 119.914 -0.136 0.000 2.350 201 V HA 0.200 4.315 4.120 -0.008 0.000 0.276 201 V C 0.289 176.299 176.094 -0.139 0.000 1.028 201 V CA -0.399 61.847 62.300 -0.090 0.000 0.860 201 V CB 1.488 33.266 31.823 -0.076 0.000 0.990 201 V HN 0.940 nan 8.190 nan 0.000 0.453 202 D N 3.963 124.292 120.400 -0.119 0.000 2.845 202 D HA 0.143 4.778 4.640 -0.008 0.000 0.235 202 D C 0.436 176.654 176.300 -0.137 0.000 1.158 202 D CA -0.283 53.615 54.000 -0.170 0.000 0.990 202 D CB -0.309 40.428 40.800 -0.105 0.000 1.094 202 D HN 0.796 nan 8.370 nan 0.000 0.486 203 H N -0.688 118.345 119.070 -0.061 0.000 2.508 203 H HA 0.580 5.130 4.556 -0.010 0.000 0.358 203 H C -2.251 173.044 175.328 -0.056 0.000 1.212 203 H CA -1.999 54.016 56.048 -0.055 0.000 1.356 203 H CB -0.429 29.299 29.762 -0.056 0.000 1.525 203 H HN -0.008 nan 8.280 nan 0.000 0.578 204 P HA 0.148 nan 4.420 nan 0.000 0.272 204 P C -2.577 174.804 177.300 0.136 0.000 1.230 204 P CA -1.356 61.777 63.100 0.054 0.000 0.788 204 P CB -0.107 31.600 31.700 0.012 0.000 0.949 205 P HA 0.042 nan 4.420 nan 0.000 0.266 205 P C -0.190 177.078 177.300 -0.053 0.000 1.195 205 P CA 0.349 63.453 63.100 0.007 0.000 0.768 205 P CB 0.075 31.735 31.700 -0.068 0.000 0.838 206 A N 2.988 125.758 122.820 -0.083 0.000 2.462 206 A HA 0.489 4.805 4.320 -0.008 0.000 0.243 206 A C 0.565 177.879 177.584 -0.450 0.000 1.076 206 A CA 0.363 52.209 52.037 -0.318 0.000 0.773 206 A CB -0.415 18.396 19.000 -0.315 0.000 1.010 206 A HN 0.617 nan 8.150 nan 0.000 0.493 207 T N -0.843 113.313 114.554 -0.664 0.000 2.907 207 T HA 0.800 5.145 4.350 -0.008 0.000 0.292 207 T C -0.696 173.496 174.700 -0.848 0.000 1.043 207 T CA -0.532 61.245 62.100 -0.538 0.000 1.003 207 T CB 1.011 69.711 68.868 -0.280 0.000 1.084 207 T HN 0.415 nan 8.240 nan 0.000 0.483 208 F N 0.538 120.405 119.950 -0.139 0.000 2.626 208 F HA 0.653 5.174 4.527 -0.010 0.000 0.311 208 F C -2.177 173.491 175.800 -0.220 0.000 1.088 208 F CA -2.037 55.854 58.000 -0.183 0.000 0.949 208 F CB 1.281 40.168 39.000 -0.188 0.000 1.322 208 F HN 0.494 nan 8.300 nan 0.000 0.461 209 P HA 0.242 nan 4.420 nan 0.000 0.274 209 P C -2.514 174.613 177.300 -0.289 0.000 1.256 209 P CA -1.505 61.412 63.100 -0.305 0.000 0.795 209 P CB -0.100 31.163 31.700 -0.729 0.000 1.038 210 P HA 0.146 nan 4.420 nan 0.000 0.235 210 P C -1.045 176.307 177.300 0.087 0.000 1.725 210 P CA 0.091 63.183 63.100 -0.013 0.000 0.894 210 P CB -0.892 30.844 31.700 0.061 0.000 1.704 211 Y N -3.333 116.970 120.300 0.005 0.000 2.689 211 Y HA 0.667 5.212 4.550 -0.007 0.000 0.333 211 Y C -1.299 174.573 175.900 -0.048 0.000 1.208 211 Y CA -1.531 56.565 58.100 -0.007 0.000 1.055 211 Y CB 0.568 39.029 38.460 0.001 0.000 1.304 211 Y HN -0.297 nan 8.280 nan 0.000 0.455 212 D N 0.972 121.468 120.400 0.159 0.000 2.342 212 D HA 0.614 5.249 4.640 -0.008 0.000 0.243 212 D C -1.254 175.006 176.300 -0.065 0.000 1.019 212 D CA -0.434 53.523 54.000 -0.072 0.000 0.864 212 D CB 3.096 43.826 40.800 -0.116 0.000 1.315 212 D HN 0.450 nan 8.370 nan 0.000 0.468 213 V N 2.207 121.935 119.914 -0.310 0.000 2.540 213 V HA 0.514 4.630 4.120 -0.008 0.000 0.302 213 V C -0.840 174.930 176.094 -0.541 0.000 1.035 213 V CA -0.689 61.479 62.300 -0.220 0.000 0.873 213 V CB 1.354 33.155 31.823 -0.037 0.000 0.992 213 V HN 0.372 nan 8.190 nan 0.000 0.428 214 F N 3.102 123.079 119.950 0.044 0.000 2.556 214 F HA 0.701 5.223 4.527 -0.009 0.000 0.314 214 F C -1.852 173.959 175.800 0.019 0.000 1.106 214 F CA -2.102 55.914 58.000 0.028 0.000 0.911 214 F CB 1.113 40.135 39.000 0.037 0.000 1.190 214 F HN 0.353 nan 8.300 nan 0.000 0.448 215 P HA 0.127 nan 4.420 nan 0.000 0.269 215 P C -0.594 176.727 177.300 0.034 0.000 1.209 215 P CA -0.412 62.778 63.100 0.149 0.000 0.776 215 P CB 0.763 32.505 31.700 0.070 0.000 0.876 216 V N 2.006 121.929 119.914 0.014 0.000 2.540 216 V HA -0.031 4.085 4.120 -0.008 0.000 0.297 216 V C 0.020 175.999 176.094 -0.192 0.000 1.024 216 V CA 0.046 62.269 62.300 -0.128 0.000 1.105 216 V CB 0.108 31.891 31.823 -0.067 0.000 0.938 216 V HN 0.581 nan 8.190 nan 0.000 0.482 217 D N 8.182 128.476 120.400 -0.176 0.000 2.380 217 D HA 0.404 5.039 4.640 -0.008 0.000 0.230 217 D C -1.623 174.558 176.300 -0.198 0.000 1.154 217 D CA -2.243 51.662 54.000 -0.159 0.000 0.859 217 D CB 1.847 42.598 40.800 -0.082 0.000 1.045 217 D HN 0.364 nan 8.370 nan 0.000 0.495 218 P HA -0.098 nan 4.420 nan 0.000 0.219 218 P C 0.972 178.246 177.300 -0.044 0.000 1.146 218 P CA 0.940 63.877 63.100 -0.271 0.000 0.808 218 P CB 0.178 31.719 31.700 -0.266 0.000 0.779 219 A N 0.129 122.919 122.820 -0.049 0.000 2.070 219 A HA -0.171 4.145 4.320 -0.008 0.000 0.220 219 A C 2.018 179.600 177.584 -0.004 0.000 1.159 219 A CA 1.123 53.149 52.037 -0.019 0.000 0.656 219 A CB -0.903 18.080 19.000 -0.027 0.000 0.800 219 A HN 0.173 nan 8.150 nan 0.000 0.453 220 R N -0.540 119.970 120.500 0.017 0.000 2.313 220 R HA 0.068 4.404 4.340 -0.008 0.000 0.199 220 R C -0.355 176.022 176.300 0.129 0.000 0.958 220 R CA 0.467 56.599 56.100 0.053 0.000 1.047 220 R CB -0.095 30.267 30.300 0.104 0.000 0.955 220 R HN 0.285 nan 8.270 nan 0.000 0.481 221 T N 2.328 116.971 114.554 0.149 0.000 2.823 221 T HA 0.302 4.647 4.350 -0.008 0.000 0.279 221 T C -2.507 172.240 174.700 0.079 0.000 0.998 221 T CA -1.743 60.476 62.100 0.199 0.000 0.994 221 T CB 2.087 71.186 68.868 0.385 0.000 0.960 221 T HN -0.168 nan 8.240 nan 0.000 0.448 222 P HA 0.127 nan 4.420 nan 0.000 0.264 222 P C 0.588 177.884 177.300 -0.007 0.000 1.183 222 P CA -0.065 62.910 63.100 -0.207 0.000 0.763 222 P CB 0.369 31.657 31.700 -0.686 0.000 0.807 223 A N 6.762 129.592 122.820 0.017 0.000 1.927 223 A HA -0.177 4.138 4.320 -0.008 0.000 0.220 223 A C -0.340 177.383 177.584 0.232 0.000 1.185 223 A CA 1.829 53.946 52.037 0.132 0.000 0.639 223 A CB -2.427 16.629 19.000 0.092 0.000 0.820 223 A HN 0.514 nan 8.150 nan 0.000 0.451 224 P HA 0.086 nan 4.420 nan 0.000 0.226 224 P C 1.114 178.505 177.300 0.152 0.000 1.153 224 P CA 1.530 64.653 63.100 0.039 0.000 0.777 224 P CB -0.159 31.395 31.700 -0.244 0.000 0.794 225 G N -1.326 107.542 108.800 0.113 0.000 2.213 225 G HA2 -0.218 3.738 3.960 -0.008 0.000 0.236 225 G HA3 -0.218 3.738 3.960 -0.008 0.000 0.236 225 G C 0.415 175.274 174.900 -0.068 0.000 0.991 225 G CA 0.305 45.283 45.100 -0.204 0.000 0.629 225 G HN 0.562 nan 8.290 nan 0.000 0.517 226 T N -0.243 114.351 114.554 0.067 0.000 2.913 226 T HA 0.669 5.015 4.350 -0.008 0.000 0.297 226 T C 1.550 176.380 174.700 0.216 0.000 1.029 226 T CA -0.096 62.092 62.100 0.147 0.000 1.104 226 T CB 1.782 70.786 68.868 0.227 0.000 0.964 226 T HN 0.230 nan 8.240 nan 0.000 0.532 227 L N 0.953 122.303 121.223 0.212 0.000 2.477 227 L HA 0.207 4.542 4.340 -0.008 0.000 0.220 227 L C 1.087 178.097 176.870 0.233 0.000 1.106 227 L CA 0.007 54.964 54.840 0.196 0.000 0.851 227 L CB -0.103 42.050 42.059 0.158 0.000 0.994 227 L HN 0.922 nan 8.230 nan 0.000 0.462 228 S N -2.351 113.459 115.700 0.184 0.000 2.579 228 S HA 0.358 4.823 4.470 -0.008 0.000 0.272 228 S C -0.592 173.922 174.600 -0.144 0.000 1.141 228 S CA -0.703 57.517 58.200 0.033 0.000 0.843 228 S CB 2.045 65.251 63.200 0.009 0.000 1.122 228 S HN -0.054 nan 8.310 nan 0.000 0.468 229 S N 0.301 115.827 115.700 -0.291 0.000 2.528 229 S HA 0.548 5.014 4.470 -0.008 0.000 0.277 229 S C 0.793 175.298 174.600 -0.158 0.000 1.297 229 S CA -0.136 57.872 58.200 -0.321 0.000 1.052 229 S CB 0.471 63.472 63.200 -0.331 0.000 0.917 229 S HN 1.375 nan 8.310 nan 0.000 0.492 230 A N 4.745 127.449 122.820 -0.194 0.000 2.415 230 A HA 0.253 4.568 4.320 -0.008 0.000 0.248 230 A C 1.756 179.261 177.584 -0.133 0.000 1.299 230 A CA -0.136 51.827 52.037 -0.123 0.000 0.899 230 A CB -0.327 18.599 19.000 -0.123 0.000 0.997 230 A HN 0.960 nan 8.150 nan 0.000 0.506 231 K N 0.532 120.847 120.400 -0.143 0.000 2.089 231 K HA -0.200 4.116 4.320 -0.008 0.000 0.210 231 K C 1.607 178.168 176.600 -0.066 0.000 1.048 231 K CA 2.067 58.289 56.287 -0.108 0.000 0.926 231 K CB -0.171 32.270 32.500 -0.098 0.000 0.714 231 K HN 0.554 nan 8.250 nan 0.000 0.448 232 T N -1.922 112.602 114.554 -0.050 0.000 3.235 232 T HA 0.392 4.737 4.350 -0.008 0.000 0.251 232 T C 0.309 174.991 174.700 -0.030 0.000 1.060 232 T CA -0.126 61.953 62.100 -0.034 0.000 0.949 232 T CB 0.235 69.087 68.868 -0.026 0.000 1.020 232 T HN 0.259 nan 8.240 nan 0.000 0.564 233 A N 1.751 124.555 122.820 -0.026 0.000 2.483 233 A HA 0.599 4.914 4.320 -0.008 0.000 0.238 233 A C 0.649 178.225 177.584 -0.012 0.000 1.070 233 A CA -0.143 51.887 52.037 -0.012 0.000 0.770 233 A CB 0.059 19.067 19.000 0.013 0.000 1.008 233 A HN 1.079 nan 8.150 nan 0.000 0.497 234 S N 0.670 116.361 115.700 -0.014 0.000 2.547 234 S HA 0.456 4.921 4.470 -0.008 0.000 0.270 234 S C 0.579 175.167 174.600 -0.020 0.000 1.150 234 S CA -0.210 57.981 58.200 -0.015 0.000 0.850 234 S CB 1.252 64.442 63.200 -0.017 0.000 1.118 234 S HN 0.953 nan 8.310 nan 0.000 0.461 235 R N 0.760 121.249 120.500 -0.019 0.000 2.105 235 R HA -0.152 4.184 4.340 -0.008 0.000 0.239 235 R C 1.159 177.440 176.300 -0.031 0.000 1.135 235 R CA 2.341 58.424 56.100 -0.028 0.000 0.967 235 R CB -0.531 29.753 30.300 -0.026 0.000 0.861 235 R HN 0.779 nan 8.270 nan 0.000 0.442 236 E N 0.683 120.868 120.200 -0.024 0.000 2.077 236 E HA -0.143 4.202 4.350 -0.008 0.000 0.193 236 E C 1.940 178.526 176.600 -0.022 0.000 0.989 236 E CA 1.570 57.957 56.400 -0.021 0.000 0.800 236 E CB -0.025 29.666 29.700 -0.015 0.000 0.746 236 E HN 0.362 nan 8.360 nan 0.000 0.452 237 K N -0.231 120.153 120.400 -0.026 0.000 2.057 237 K HA -0.074 4.241 4.320 -0.008 0.000 0.207 237 K C 2.204 178.780 176.600 -0.041 0.000 1.049 237 K CA 1.172 57.441 56.287 -0.029 0.000 0.931 237 K CB -0.407 32.069 32.500 -0.040 0.000 0.714 237 K HN 0.246 nan 8.250 nan 0.000 0.440 238 G N 1.468 110.235 108.800 -0.054 0.000 2.440 238 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.218 238 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.218 238 G C 1.163 176.025 174.900 -0.064 0.000 1.154 238 G CA 0.838 45.890 45.100 -0.079 0.000 0.767 238 G HN 0.342 nan 8.290 nan 0.000 0.552 239 E N -0.304 119.868 120.200 -0.046 0.000 2.077 239 E HA -0.092 4.253 4.350 -0.008 0.000 0.193 239 E C 2.373 178.963 176.600 -0.016 0.000 0.989 239 E CA 0.747 57.126 56.400 -0.036 0.000 0.800 239 E CB -0.178 29.503 29.700 -0.031 0.000 0.746 239 E HN 0.346 nan 8.360 nan 0.000 0.452 240 L N 1.182 122.403 121.223 -0.005 0.000 2.017 240 L HA -0.146 4.190 4.340 -0.008 0.000 0.208 240 L C 2.042 178.938 176.870 0.045 0.000 1.073 240 L CA 1.529 56.381 54.840 0.021 0.000 0.745 240 L CB -0.302 41.772 42.059 0.026 0.000 0.894 240 L HN 0.100 nan 8.230 nan 0.000 0.432 241 I N -1.153 119.439 120.570 0.036 0.000 2.163 241 I HA -0.307 3.859 4.170 -0.008 0.000 0.243 241 I C 2.379 178.540 176.117 0.072 0.000 1.085 241 I CA 1.225 62.572 61.300 0.078 0.000 1.347 241 I CB -0.429 37.542 38.000 -0.048 0.000 1.044 241 I HN 0.321 nan 8.210 nan 0.000 0.408 242 L N 0.978 122.205 121.223 0.007 0.000 2.012 242 L HA -0.261 4.075 4.340 -0.008 0.000 0.210 242 L C 2.459 179.336 176.870 0.012 0.000 1.073 242 L CA 2.048 56.885 54.840 -0.005 0.000 0.748 242 L CB -0.714 41.317 42.059 -0.045 0.000 0.891 242 L HN 0.192 nan 8.230 nan 0.000 0.431 243 E N -0.917 119.292 120.200 0.015 0.000 2.077 243 E HA -0.152 4.194 4.350 -0.008 0.000 0.193 243 E C 2.105 178.731 176.600 0.043 0.000 0.989 243 E CA 1.644 58.055 56.400 0.018 0.000 0.800 243 E CB -0.385 29.324 29.700 0.015 0.000 0.746 243 E HN 0.337 nan 8.360 nan 0.000 0.452 244 V N -0.195 119.765 119.914 0.076 0.000 2.295 244 V HA -0.334 3.781 4.120 -0.008 0.000 0.246 244 V C 2.561 178.732 176.094 0.128 0.000 1.049 244 V CA 1.810 64.178 62.300 0.113 0.000 1.024 244 V CB -0.578 31.338 31.823 0.155 0.000 0.648 244 V HN 0.444 nan 8.190 nan 0.000 0.447 245 C N -0.712 118.668 119.300 0.134 0.000 2.453 245 C HA -0.094 4.362 4.460 -0.008 0.000 0.277 245 C C 2.761 177.725 174.990 -0.044 0.000 1.262 245 C CA 0.832 59.911 59.018 0.102 0.000 1.718 245 C CB -0.791 27.055 27.740 0.178 0.000 2.031 245 C HN 0.435 nan 8.230 nan 0.000 0.480 246 V N 0.599 120.494 119.914 -0.031 0.000 2.295 246 V HA -0.254 3.862 4.120 -0.008 0.000 0.246 246 V C 2.514 178.569 176.094 -0.065 0.000 1.049 246 V CA 2.332 64.591 62.300 -0.069 0.000 1.024 246 V CB -0.842 30.951 31.823 -0.050 0.000 0.648 246 V HN 0.527 nan 8.190 nan 0.000 0.447 247 Q N 0.706 120.495 119.800 -0.019 0.000 2.050 247 Q HA -0.085 4.250 4.340 -0.008 0.000 0.202 247 Q C 2.190 178.195 176.000 0.009 0.000 0.980 247 Q CA 2.199 58.002 55.803 -0.001 0.000 0.840 247 Q CB -0.937 27.817 28.738 0.026 0.000 0.898 247 Q HN 0.556 nan 8.270 nan 0.000 0.424 248 G N 0.332 109.159 108.800 0.046 0.000 2.418 248 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.217 248 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.217 248 G C 1.427 176.309 174.900 -0.030 0.000 1.158 248 G CA 1.022 46.218 45.100 0.160 0.000 0.771 248 G HN 0.415 nan 8.290 nan 0.000 0.545 249 I N 1.259 121.560 120.570 -0.448 0.000 2.286 249 I HA -0.078 4.087 4.170 -0.008 0.000 0.245 249 I C 3.278 179.260 176.117 -0.224 0.000 1.104 249 I CA 0.784 61.698 61.300 -0.644 0.000 1.397 249 I CB -0.197 37.383 38.000 -0.701 0.000 1.072 249 I HN 0.229 nan 8.210 nan 0.000 0.417 250 A N 0.767 123.505 122.820 -0.137 0.000 1.883 250 A HA -0.265 4.051 4.320 -0.008 0.000 0.217 250 A C 1.961 179.532 177.584 -0.022 0.000 1.186 250 A CA 2.262 54.261 52.037 -0.063 0.000 0.624 250 A CB -0.649 18.322 19.000 -0.048 0.000 0.822 250 A HN 0.342 nan 8.150 nan 0.000 0.444 251 D N -0.093 120.306 120.400 -0.001 0.000 2.117 251 D HA -0.033 4.603 4.640 -0.008 0.000 0.197 251 D C 2.247 178.570 176.300 0.038 0.000 0.987 251 D CA 1.522 55.538 54.000 0.027 0.000 0.829 251 D CB -0.477 40.353 40.800 0.051 0.000 0.961 251 D HN 0.430 nan 8.370 nan 0.000 0.460 252 A N 0.763 123.627 122.820 0.073 0.000 1.902 252 A HA -0.127 4.188 4.320 -0.008 0.000 0.217 252 A C 2.378 179.963 177.584 0.001 0.000 1.181 252 A CA 0.882 52.971 52.037 0.088 0.000 0.623 252 A CB -0.680 18.476 19.000 0.259 0.000 0.818 252 A HN 0.194 nan 8.150 nan 0.000 0.443 253 I N -1.084 119.487 120.570 0.001 0.000 2.226 253 I HA -0.255 3.910 4.170 -0.008 0.000 0.245 253 I C 2.758 178.896 176.117 0.035 0.000 1.100 253 I CA 1.358 62.674 61.300 0.027 0.000 1.374 253 I CB -0.380 37.676 38.000 0.094 0.000 1.057 253 I HN 0.286 nan 8.210 nan 0.000 0.413 254 R N 0.638 121.154 120.500 0.028 0.000 2.096 254 R HA -0.233 4.103 4.340 -0.008 0.000 0.235 254 R C 2.227 178.529 176.300 0.002 0.000 1.127 254 R CA 1.777 57.894 56.100 0.029 0.000 0.968 254 R CB -0.267 30.043 30.300 0.016 0.000 0.861 254 R HN 0.401 nan 8.270 nan 0.000 0.440 255 E N 0.765 120.950 120.200 -0.024 0.000 2.072 255 E HA -0.176 4.169 4.350 -0.008 0.000 0.191 255 E C 1.513 178.048 176.600 -0.107 0.000 0.985 255 E CA 1.208 57.580 56.400 -0.046 0.000 0.801 255 E CB 0.176 29.855 29.700 -0.035 0.000 0.750 255 E HN 0.178 nan 8.360 nan 0.000 0.452 256 E N -0.555 119.517 120.200 -0.214 0.000 2.230 256 E HA -0.039 4.306 4.350 -0.008 0.000 0.192 256 E C -0.134 176.148 176.600 -0.530 0.000 0.987 256 E CA 0.532 56.667 56.400 -0.443 0.000 0.841 256 E CB 0.201 29.493 29.700 -0.681 0.000 0.783 256 E HN 0.273 nan 8.360 nan 0.000 0.481 257 F N 1.675 121.611 119.950 -0.023 0.000 2.531 257 F HA 0.301 4.823 4.527 -0.008 0.000 0.333 257 F C -2.159 173.621 175.800 -0.033 0.000 1.292 257 F CA -3.229 54.749 58.000 -0.036 0.000 1.184 257 F CB 0.750 39.721 39.000 -0.049 0.000 1.426 257 F HN -0.209 nan 8.300 nan 0.000 0.559 258 P HA 0.212 nan 4.420 nan 0.000 0.272 258 P C -2.212 175.118 177.300 0.050 0.000 1.230 258 P CA -0.881 62.253 63.100 0.057 0.000 0.788 258 P CB 0.341 32.057 31.700 0.027 0.000 0.949 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.106 63.100 0.010 0.000 0.800 259 P CB 0.000 31.701 31.700 0.001 0.000 0.726