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 1v7z_1_A 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 0.000 176.609 176.600 0.015 0.000 0.988 3 K CA 0.000 56.291 56.287 0.007 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 4 S N 0.352 116.075 115.700 0.039 0.000 2.572 4 S HA 0.116 4.586 4.470 -0.001 0.000 0.279 4 S C 0.946 175.556 174.600 0.016 0.000 1.341 4 S CA -0.258 57.984 58.200 0.071 0.000 1.043 4 S CB 0.687 63.970 63.200 0.138 0.000 0.887 4 S HN 0.504 nan 8.310 nan 0.000 0.516 5 V N 2.427 122.299 119.914 -0.070 0.000 3.647 5 V HA 0.469 4.588 4.120 -0.001 0.000 0.279 5 V C -0.076 175.853 176.094 -0.275 0.000 1.314 5 V CA -0.023 62.155 62.300 -0.204 0.000 1.125 5 V CB -1.038 30.593 31.823 -0.319 0.000 0.907 5 V HN 0.635 nan 8.190 nan 0.000 0.434 6 F N 0.083 120.048 119.950 0.025 0.000 2.411 6 F HA 0.502 5.029 4.527 -0.001 0.000 0.355 6 F C 1.497 177.320 175.800 0.039 0.000 1.117 6 F CA -0.248 57.769 58.000 0.029 0.000 1.139 6 F CB 1.767 40.778 39.000 0.018 0.000 1.120 6 F HN -0.194 nan 8.300 nan 0.000 0.493 7 V N 3.432 123.472 119.914 0.209 0.000 2.324 7 V HA -0.316 3.803 4.120 -0.001 0.000 0.250 7 V C 2.354 178.502 176.094 0.090 0.000 1.060 7 V CA 2.446 64.831 62.300 0.142 0.000 1.042 7 V CB -1.121 30.755 31.823 0.089 0.000 0.650 7 V HN 1.072 nan 8.190 nan 0.000 0.450 8 G N -0.791 108.073 108.800 0.107 0.000 2.448 8 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.219 8 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.219 8 G C 1.319 176.252 174.900 0.056 0.000 1.127 8 G CA 0.686 45.818 45.100 0.054 0.000 0.766 8 G HN 0.624 nan 8.290 nan 0.000 0.552 9 E N -0.495 119.766 120.200 0.101 0.000 2.474 9 E HA 0.240 4.589 4.350 -0.001 0.000 0.195 9 E C 0.296 176.943 176.600 0.077 0.000 1.039 9 E CA -0.355 56.096 56.400 0.084 0.000 0.881 9 E CB 0.302 30.072 29.700 0.116 0.000 0.970 9 E HN 0.343 nan 8.360 nan 0.000 0.486 10 L N 1.111 122.384 121.223 0.082 0.000 2.375 10 L HA 0.268 4.608 4.340 -0.001 0.000 0.268 10 L C 0.939 177.846 176.870 0.061 0.000 1.058 10 L CA -0.837 54.046 54.840 0.072 0.000 0.803 10 L CB 1.152 43.277 42.059 0.109 0.000 1.212 10 L HN -0.010 nan 8.230 nan 0.000 0.451 11 T N -2.995 111.580 114.554 0.035 0.000 2.828 11 T HA 0.029 4.378 4.350 -0.001 0.000 0.290 11 T C 1.205 175.948 174.700 0.070 0.000 1.019 11 T CA -0.602 61.513 62.100 0.025 0.000 1.031 11 T CB 0.810 69.630 68.868 -0.079 0.000 1.001 11 T HN 0.813 nan 8.240 nan 0.000 0.531 12 W N 0.976 122.286 121.300 0.016 0.000 2.425 12 W HA 0.003 4.662 4.660 -0.000 0.000 0.277 12 W C 1.042 177.603 176.519 0.070 0.000 1.231 12 W CA 0.430 57.791 57.345 0.028 0.000 1.248 12 W CB -0.743 28.710 29.460 -0.012 0.000 1.117 12 W HN 0.477 nan 8.180 nan 0.000 0.568 13 K N 1.472 121.455 120.400 -0.696 0.000 2.057 13 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 13 K C 1.825 178.278 176.600 -0.245 0.000 1.050 13 K CA 1.751 57.629 56.287 -0.682 0.000 0.935 13 K CB -0.614 31.426 32.500 -0.766 0.000 0.715 13 K HN 0.356 nan 8.250 nan 0.000 0.439 14 E N -0.253 119.860 120.200 -0.144 0.000 2.077 14 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 14 E C 1.975 178.583 176.600 0.013 0.000 0.989 14 E CA 1.043 57.410 56.400 -0.055 0.000 0.800 14 E CB -0.260 29.425 29.700 -0.025 0.000 0.746 14 E HN 0.287 nan 8.360 nan 0.000 0.452 15 Y N 1.880 122.156 120.300 -0.040 0.000 2.145 15 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 15 Y C 2.286 178.182 175.900 -0.006 0.000 1.145 15 Y CA 1.993 60.087 58.100 -0.010 0.000 1.148 15 Y CB -0.037 38.430 38.460 0.012 0.000 0.981 15 Y HN -0.014 nan 8.280 nan 0.000 0.507 16 E N 0.077 120.314 120.200 0.062 0.000 2.085 16 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 16 E C 2.227 178.770 176.600 -0.095 0.000 0.994 16 E CA 1.246 57.648 56.400 0.002 0.000 0.801 16 E CB -0.351 29.438 29.700 0.148 0.000 0.743 16 E HN 0.571 nan 8.360 nan 0.000 0.453 17 A N 1.176 123.940 122.820 -0.094 0.000 1.930 17 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 17 A C 2.156 179.671 177.584 -0.116 0.000 1.175 17 A CA 1.028 53.009 52.037 -0.094 0.000 0.627 17 A CB -0.332 18.615 19.000 -0.088 0.000 0.815 17 A HN 0.115 nan 8.150 nan 0.000 0.443 18 R N -0.428 119.980 120.500 -0.153 0.000 2.075 18 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 18 R C 2.068 178.242 176.300 -0.210 0.000 1.126 18 R CA 1.392 57.392 56.100 -0.167 0.000 0.963 18 R CB -1.139 29.064 30.300 -0.162 0.000 0.858 18 R HN 0.433 nan 8.270 nan 0.000 0.435 19 V N 1.193 120.922 119.914 -0.308 0.000 2.427 19 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 19 V C 2.441 178.447 176.094 -0.146 0.000 1.051 19 V CA 1.625 63.767 62.300 -0.263 0.000 1.048 19 V CB -0.746 30.875 31.823 -0.336 0.000 0.666 19 V HN 0.277 nan 8.190 nan 0.000 0.456 20 A N 0.101 122.851 122.820 -0.116 0.000 2.067 20 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 20 A C 2.373 179.919 177.584 -0.064 0.000 1.158 20 A CA 1.581 53.577 52.037 -0.068 0.000 0.661 20 A CB -0.549 18.422 19.000 -0.049 0.000 0.801 20 A HN 0.554 nan 8.150 nan 0.000 0.452 21 A N -1.739 121.034 122.820 -0.079 0.000 2.070 21 A HA 0.279 4.599 4.320 -0.001 0.000 0.220 21 A C 2.131 179.677 177.584 -0.064 0.000 1.159 21 A CA 1.809 53.806 52.037 -0.067 0.000 0.656 21 A CB -0.768 18.188 19.000 -0.073 0.000 0.800 21 A HN 1.815 nan 8.150 nan 0.000 0.453 22 G N -0.624 108.130 108.800 -0.077 0.000 2.259 22 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 22 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 22 G C 0.257 175.106 174.900 -0.086 0.000 1.001 22 G CA 0.793 45.851 45.100 -0.070 0.000 0.627 22 G HN 0.960 nan 8.290 nan 0.000 0.501 23 D N -0.182 120.161 120.400 -0.095 0.000 2.650 23 D HA 0.364 5.003 4.640 -0.001 0.000 0.265 23 D C 0.604 176.815 176.300 -0.149 0.000 1.339 23 D CA -0.012 53.924 54.000 -0.107 0.000 0.816 23 D CB -0.731 40.032 40.800 -0.062 0.000 1.091 23 D HN 0.411 nan 8.370 nan 0.000 0.483 24 C N 1.137 120.335 119.300 -0.170 0.000 2.648 24 C HA 0.382 4.841 4.460 -0.001 0.000 0.415 24 C C 0.345 175.183 174.990 -0.252 0.000 1.366 24 C CA -0.174 58.735 59.018 -0.183 0.000 1.756 24 C CB -0.517 27.110 27.740 -0.187 0.000 2.549 24 C HN 0.223 nan 8.230 nan 0.000 0.597 25 V N 8.614 128.393 119.914 -0.225 0.000 2.394 25 V HA 0.399 4.519 4.120 -0.001 0.000 0.282 25 V C 0.234 176.235 176.094 -0.155 0.000 1.031 25 V CA -0.212 61.919 62.300 -0.281 0.000 0.881 25 V CB 1.226 32.934 31.823 -0.192 0.000 0.982 25 V HN 0.724 nan 8.190 nan 0.000 0.451 26 L N 5.740 126.880 121.223 -0.139 0.000 2.331 26 L HA 0.687 5.027 4.340 -0.001 0.000 0.275 26 L C -0.306 176.566 176.870 0.004 0.000 1.022 26 L CA -0.487 54.342 54.840 -0.019 0.000 0.812 26 L CB 1.801 43.894 42.059 0.057 0.000 1.257 26 L HN 0.486 nan 8.230 nan 0.000 0.435 27 M N 4.137 123.756 119.600 0.030 0.000 2.326 27 M HA 0.437 4.917 4.480 -0.001 0.000 0.306 27 M C -1.426 174.912 176.300 0.064 0.000 1.054 27 M CA -0.615 54.708 55.300 0.039 0.000 0.922 27 M CB 2.822 35.424 32.600 0.003 0.000 1.632 27 M HN 0.276 nan 8.290 nan 0.000 0.436 28 L N 5.790 127.058 121.223 0.076 0.000 2.377 28 L HA 0.640 4.979 4.340 -0.001 0.000 0.270 28 L C -2.654 174.265 176.870 0.081 0.000 0.991 28 L CA -1.558 53.334 54.840 0.087 0.000 0.851 28 L CB 1.382 43.498 42.059 0.095 0.000 1.218 28 L HN 0.288 nan 8.230 nan 0.000 0.420 29 P HA 0.213 nan 4.420 nan 0.000 0.271 29 P C -1.180 176.175 177.300 0.092 0.000 1.216 29 P CA -0.056 63.093 63.100 0.080 0.000 0.771 29 P CB 1.106 32.854 31.700 0.079 0.000 0.864 30 V N 3.445 123.425 119.914 0.110 0.000 2.409 30 V HA 0.645 4.765 4.120 -0.001 0.000 0.290 30 V C 0.764 176.960 176.094 0.169 0.000 1.017 30 V CA -0.181 62.197 62.300 0.130 0.000 0.841 30 V CB 1.196 33.102 31.823 0.138 0.000 1.003 30 V HN 0.779 nan 8.190 nan 0.000 0.426 31 G N 2.917 111.797 108.800 0.134 0.000 3.175 31 G HA2 0.982 4.942 3.960 -0.001 0.000 0.153 31 G HA3 0.982 4.942 3.960 -0.001 0.000 0.153 31 G C -0.584 174.348 174.900 0.054 0.000 1.216 31 G CA -0.180 45.003 45.100 0.139 0.000 0.943 31 G HN 1.257 nan 8.290 nan 0.000 0.611 32 A N -1.845 120.949 122.820 -0.043 0.000 2.567 32 A HA 0.571 4.890 4.320 -0.001 0.000 0.291 32 A C -2.194 175.303 177.584 -0.145 0.000 1.048 32 A CA -0.472 51.448 52.037 -0.195 0.000 0.661 32 A CB 1.345 19.987 19.000 -0.596 0.000 1.288 32 A HN 1.433 nan 8.150 nan 0.000 0.424 33 L N 1.038 122.165 121.223 -0.160 0.000 2.294 33 L HA 0.806 5.146 4.340 -0.001 0.000 0.283 33 L C -0.237 176.633 176.870 -0.001 0.000 1.015 33 L CA 0.295 55.077 54.840 -0.095 0.000 0.831 33 L CB 0.826 42.791 42.059 -0.157 0.000 1.217 33 L HN 0.793 nan 8.230 nan 0.000 0.420 34 E N 2.732 122.981 120.200 0.081 0.000 2.335 34 E HA 0.296 4.645 4.350 -0.001 0.000 0.280 34 E C -1.357 175.317 176.600 0.124 0.000 0.918 34 E CA -0.821 55.631 56.400 0.086 0.000 0.765 34 E CB 1.440 31.201 29.700 0.101 0.000 1.218 34 E HN 0.670 nan 8.360 nan 0.000 0.425 35 Q N 2.232 122.035 119.800 0.005 0.000 2.304 35 Q HA 0.018 4.358 4.340 -0.001 0.000 0.301 35 Q C -0.974 174.937 176.000 -0.149 0.000 1.063 35 Q CA 1.034 56.804 55.803 -0.055 0.000 0.947 35 Q CB 0.251 28.862 28.738 -0.212 0.000 1.201 35 Q HN 0.529 nan 8.270 nan 0.000 0.389 36 H N 1.930 120.936 119.070 -0.107 0.000 2.716 36 H HA 0.487 5.043 4.556 -0.001 0.000 0.230 36 H C 0.202 175.360 175.328 -0.284 0.000 1.401 36 H CA 0.321 56.220 56.048 -0.248 0.000 1.168 36 H CB 0.681 30.305 29.762 -0.230 0.000 1.935 36 H HN 1.127 nan 8.280 nan 0.000 0.538 37 G N -0.407 108.332 108.800 -0.101 0.000 2.725 37 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.220 37 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.220 37 G C 0.394 175.388 174.900 0.156 0.000 1.357 37 G CA -0.109 45.006 45.100 0.025 0.000 0.866 37 G HN 0.649 nan 8.290 nan 0.000 0.548 38 H N 0.346 119.459 119.070 0.072 0.000 2.548 38 H HA -0.004 4.552 4.556 -0.001 0.000 0.268 38 H C 1.974 177.350 175.328 0.080 0.000 0.975 38 H CA 1.089 57.187 56.048 0.083 0.000 1.195 38 H CB 0.157 29.993 29.762 0.122 0.000 1.397 38 H HN 0.662 nan 8.280 nan 0.000 0.572 39 H N -1.469 117.693 119.070 0.153 0.000 2.827 39 H HA 0.295 4.850 4.556 -0.001 0.000 0.269 39 H C 0.331 175.698 175.328 0.064 0.000 1.031 39 H CA -0.097 56.006 56.048 0.092 0.000 1.202 39 H CB 0.663 30.465 29.762 0.068 0.000 1.511 39 H HN 0.123 nan 8.280 nan 0.000 0.517 40 M N 1.512 120.902 119.600 -0.350 0.000 2.550 40 M HA 0.307 4.786 4.480 -0.001 0.000 0.292 40 M C -0.132 176.094 176.300 -0.123 0.000 1.221 40 M CA -0.895 54.265 55.300 -0.233 0.000 0.873 40 M CB 3.249 35.633 32.600 -0.358 0.000 1.727 40 M HN 0.245 nan 8.290 nan 0.000 0.459 41 C N 0.045 119.294 119.300 -0.085 0.000 2.560 41 C HA 0.455 4.915 4.460 -0.001 0.000 0.334 41 C C 1.321 176.283 174.990 -0.047 0.000 1.404 41 C CA -0.605 58.379 59.018 -0.058 0.000 2.410 41 C CB 0.086 27.788 27.740 -0.064 0.000 2.268 41 C HN 1.016 nan 8.230 nan 0.000 0.673 42 M N 1.445 121.038 119.600 -0.011 0.000 2.428 42 M HA 0.070 4.550 4.480 -0.001 0.000 0.239 42 M C 1.480 177.790 176.300 0.018 0.000 1.121 42 M CA 0.476 55.816 55.300 0.066 0.000 1.019 42 M CB -0.621 32.013 32.600 0.056 0.000 1.485 42 M HN 0.926 nan 8.290 nan 0.000 0.484 43 N N -0.275 118.381 118.700 -0.074 0.000 2.268 43 N HA 0.048 4.788 4.740 -0.001 0.000 0.204 43 N C 0.987 176.424 175.510 -0.122 0.000 1.124 43 N CA -0.245 52.742 53.050 -0.104 0.000 0.838 43 N CB 0.272 38.675 38.487 -0.140 0.000 0.994 43 N HN -0.009 nan 8.380 nan 0.000 0.489 44 V N 1.640 121.439 119.914 -0.192 0.000 2.278 44 V HA -0.294 3.826 4.120 -0.001 0.000 0.251 44 V C 1.517 177.593 176.094 -0.029 0.000 1.062 44 V CA 2.052 64.224 62.300 -0.214 0.000 1.038 44 V CB -0.472 31.007 31.823 -0.573 0.000 0.646 44 V HN 0.383 nan 8.190 nan 0.000 0.447 45 D N -0.749 119.695 120.400 0.072 0.000 2.312 45 D HA -0.064 4.575 4.640 -0.001 0.000 0.211 45 D C 1.892 178.293 176.300 0.167 0.000 0.964 45 D CA 0.744 54.893 54.000 0.249 0.000 0.877 45 D CB 0.037 41.059 40.800 0.369 0.000 0.924 45 D HN 0.377 nan 8.370 nan 0.000 0.515 46 V N 0.237 120.180 119.914 0.049 0.000 2.426 46 V HA -0.059 4.060 4.120 -0.001 0.000 0.242 46 V C 2.528 178.616 176.094 -0.009 0.000 1.036 46 V CA 0.555 62.861 62.300 0.009 0.000 1.044 46 V CB -0.279 31.509 31.823 -0.059 0.000 0.688 46 V HN 0.154 nan 8.190 nan 0.000 0.462 47 L N -0.364 120.824 121.223 -0.058 0.000 2.042 47 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 47 L C 2.430 179.322 176.870 0.037 0.000 1.076 47 L CA 1.675 56.466 54.840 -0.082 0.000 0.749 47 L CB -0.509 41.405 42.059 -0.242 0.000 0.893 47 L HN 0.315 nan 8.230 nan 0.000 0.432 48 L N -0.332 120.909 121.223 0.029 0.000 2.023 48 L HA -0.102 4.237 4.340 -0.001 0.000 0.205 48 L C -0.098 176.617 176.870 -0.259 0.000 1.073 48 L CA 1.168 55.976 54.840 -0.053 0.000 0.745 48 L CB -1.996 40.076 42.059 0.022 0.000 0.900 48 L HN 0.227 nan 8.230 nan 0.000 0.435 49 P HA -0.113 nan 4.420 nan 0.000 0.218 49 P C 1.479 178.727 177.300 -0.088 0.000 1.149 49 P CA 1.411 64.366 63.100 -0.242 0.000 0.817 49 P CB -0.132 31.557 31.700 -0.020 0.000 0.785 50 T N 0.230 114.782 114.554 -0.002 0.000 2.746 50 T HA -0.070 4.280 4.350 -0.001 0.000 0.267 50 T C 2.074 176.835 174.700 0.102 0.000 1.039 50 T CA 1.727 63.878 62.100 0.086 0.000 1.142 50 T CB -0.787 68.145 68.868 0.107 0.000 0.866 50 T HN 0.086 nan 8.240 nan 0.000 0.444 51 A N 0.925 123.790 122.820 0.074 0.000 1.902 51 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 51 A C 2.569 180.138 177.584 -0.024 0.000 1.181 51 A CA 1.287 53.366 52.037 0.070 0.000 0.623 51 A CB -0.932 18.118 19.000 0.083 0.000 0.818 51 A HN 0.360 nan 8.150 nan 0.000 0.443 52 V N -1.016 118.837 119.914 -0.103 0.000 2.358 52 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 52 V C 2.639 178.670 176.094 -0.104 0.000 1.047 52 V CA 1.900 64.120 62.300 -0.133 0.000 1.035 52 V CB -1.117 30.570 31.823 -0.227 0.000 0.658 52 V HN 0.704 nan 8.190 nan 0.000 0.452 53 C N -0.209 119.039 119.300 -0.086 0.000 2.413 53 C HA -0.195 4.265 4.460 -0.001 0.000 0.276 53 C C 2.830 177.745 174.990 -0.125 0.000 1.236 53 C CA 1.615 60.583 59.018 -0.083 0.000 1.735 53 C CB -0.895 26.820 27.740 -0.041 0.000 2.031 53 C HN 0.596 nan 8.230 nan 0.000 0.474 54 K N 0.417 120.748 120.400 -0.114 0.000 2.032 54 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 54 K C 2.232 178.748 176.600 -0.140 0.000 1.048 54 K CA 1.610 57.778 56.287 -0.197 0.000 0.927 54 K CB -0.164 32.323 32.500 -0.023 0.000 0.712 54 K HN 0.435 nan 8.250 nan 0.000 0.441 55 R N -0.101 120.347 120.500 -0.087 0.000 2.090 55 R HA -0.045 4.294 4.340 -0.001 0.000 0.228 55 R C 2.292 178.543 176.300 -0.081 0.000 1.110 55 R CA 1.054 57.110 56.100 -0.074 0.000 0.973 55 R CB -0.162 30.101 30.300 -0.061 0.000 0.869 55 R HN 0.031 nan 8.270 nan 0.000 0.440 56 V N 0.920 120.779 119.914 -0.092 0.000 2.295 56 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 56 V C 2.362 178.404 176.094 -0.086 0.000 1.049 56 V CA 2.040 64.287 62.300 -0.089 0.000 1.024 56 V CB -0.691 31.070 31.823 -0.103 0.000 0.648 56 V HN 0.426 nan 8.190 nan 0.000 0.447 57 A N -0.485 122.268 122.820 -0.111 0.000 1.933 57 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 57 A C 2.155 179.676 177.584 -0.105 0.000 1.175 57 A CA 1.918 53.883 52.037 -0.119 0.000 0.628 57 A CB -0.484 18.406 19.000 -0.185 0.000 0.814 57 A HN 0.634 nan 8.150 nan 0.000 0.444 58 E N -0.603 119.534 120.200 -0.105 0.000 2.077 58 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 58 E C 2.352 178.917 176.600 -0.057 0.000 0.989 58 E CA 1.128 57.482 56.400 -0.078 0.000 0.800 58 E CB -0.151 29.508 29.700 -0.068 0.000 0.746 58 E HN 0.513 nan 8.360 nan 0.000 0.452 59 R N 0.355 120.822 120.500 -0.055 0.000 2.090 59 R HA -0.043 4.296 4.340 -0.001 0.000 0.228 59 R C 2.429 178.708 176.300 -0.035 0.000 1.110 59 R CA 1.301 57.377 56.100 -0.041 0.000 0.973 59 R CB -0.147 30.129 30.300 -0.040 0.000 0.869 59 R HN 0.338 nan 8.270 nan 0.000 0.440 60 I N -3.928 116.619 120.570 -0.039 0.000 4.018 60 I HA 0.394 4.564 4.170 -0.001 0.000 0.337 60 I C 0.549 176.646 176.117 -0.033 0.000 1.327 60 I CA 0.296 61.579 61.300 -0.028 0.000 1.100 60 I CB 0.940 38.930 38.000 -0.018 0.000 1.025 60 I HN 0.135 nan 8.210 nan 0.000 0.396 61 G N 2.024 110.797 108.800 -0.046 0.000 2.225 61 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.264 61 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.264 61 G C 0.190 175.054 174.900 -0.060 0.000 1.060 61 G CA 0.169 45.238 45.100 -0.051 0.000 0.833 61 G HN 0.941 nan 8.290 nan 0.000 0.498 62 A N -0.933 121.847 122.820 -0.067 0.000 2.248 62 A HA 0.963 5.283 4.320 -0.001 0.000 0.316 62 A C 0.229 177.763 177.584 -0.084 0.000 1.101 62 A CA -0.599 51.395 52.037 -0.073 0.000 0.875 62 A CB 1.040 20.003 19.000 -0.063 0.000 1.207 62 A HN 0.890 nan 8.150 nan 0.000 0.504 63 L N -0.213 120.972 121.223 -0.063 0.000 2.341 63 L HA 0.605 4.944 4.340 -0.001 0.000 0.267 63 L C -1.129 175.717 176.870 -0.040 0.000 1.009 63 L CA -0.987 53.825 54.840 -0.048 0.000 0.819 63 L CB 2.149 44.232 42.059 0.040 0.000 1.323 63 L HN 0.391 nan 8.230 nan 0.000 0.425 64 V N 2.652 122.523 119.914 -0.072 0.000 2.409 64 V HA 0.415 4.535 4.120 -0.001 0.000 0.291 64 V C 0.274 176.450 176.094 0.136 0.000 1.020 64 V CA -0.609 61.678 62.300 -0.023 0.000 0.848 64 V CB 1.626 33.331 31.823 -0.196 0.000 0.990 64 V HN 0.626 nan 8.190 nan 0.000 0.430 65 M N 5.004 124.686 119.600 0.136 0.000 2.228 65 M HA 0.396 4.875 4.480 -0.001 0.000 0.326 65 M C -2.332 174.061 176.300 0.156 0.000 1.122 65 M CA -2.288 53.097 55.300 0.140 0.000 1.161 65 M CB 0.195 32.864 32.600 0.115 0.000 1.437 65 M HN 0.281 nan 8.290 nan 0.000 0.465 66 P HA 0.075 nan 4.420 nan 0.000 0.265 66 P C -0.000 177.345 177.300 0.075 0.000 1.193 66 P CA 0.101 63.249 63.100 0.079 0.000 0.765 66 P CB 0.211 31.937 31.700 0.043 0.000 0.823 67 G N 3.054 111.891 108.800 0.062 0.000 2.503 67 G HA2 0.362 4.321 3.960 -0.001 0.000 0.257 67 G HA3 0.362 4.321 3.960 -0.001 0.000 0.257 67 G C -0.434 174.495 174.900 0.048 0.000 1.214 67 G CA -0.723 44.412 45.100 0.060 0.000 0.839 67 G HN 0.430 nan 8.290 nan 0.000 0.559 68 L N 1.965 123.226 121.223 0.063 0.000 2.361 68 L HA 0.107 4.446 4.340 -0.001 0.000 0.278 68 L C 1.229 178.117 176.870 0.030 0.000 1.113 68 L CA -0.457 54.426 54.840 0.072 0.000 0.849 68 L CB 1.143 43.260 42.059 0.097 0.000 1.155 68 L HN 0.558 nan 8.230 nan 0.000 0.452 69 Q N 2.647 122.442 119.800 -0.009 0.000 2.354 69 Q HA 0.075 4.414 4.340 -0.001 0.000 0.203 69 Q C -0.546 175.199 176.000 -0.425 0.000 0.933 69 Q CA 0.915 56.582 55.803 -0.226 0.000 0.901 69 Q CB 0.264 28.805 28.738 -0.328 0.000 1.007 69 Q HN 0.525 nan 8.270 nan 0.000 0.495 70 Y N -0.594 119.707 120.300 0.001 0.000 2.376 70 Y HA 0.631 5.181 4.550 -0.000 0.000 0.340 70 Y C 0.678 176.574 175.900 -0.006 0.000 0.965 70 Y CA -0.818 57.271 58.100 -0.019 0.000 1.078 70 Y CB 2.056 40.507 38.460 -0.016 0.000 1.193 70 Y HN -0.097 nan 8.280 nan 0.000 0.452 71 G N 0.525 109.375 108.800 0.083 0.000 3.211 71 G HA2 0.309 4.268 3.960 -0.001 0.000 0.262 71 G HA3 0.309 4.268 3.960 -0.001 0.000 0.262 71 G C -1.939 173.039 174.900 0.131 0.000 1.352 71 G CA -0.761 44.401 45.100 0.103 0.000 1.004 71 G HN 0.467 nan 8.290 nan 0.000 0.559 72 Y N 0.822 121.208 120.300 0.145 0.000 2.357 72 Y HA 0.332 4.882 4.550 -0.001 0.000 0.340 72 Y C 1.150 177.169 175.900 0.198 0.000 1.260 72 Y CA -0.090 58.060 58.100 0.083 0.000 1.425 72 Y CB 0.554 39.049 38.460 0.059 0.000 1.326 72 Y HN 0.360 nan 8.280 nan 0.000 0.580 73 K N 2.742 122.543 120.400 -0.999 0.000 2.511 73 K HA -0.044 4.276 4.320 -0.001 0.000 0.277 73 K C 0.221 176.741 176.600 -0.134 0.000 1.025 73 K CA 0.438 56.371 56.287 -0.589 0.000 1.112 73 K CB 0.103 32.126 32.500 -0.796 0.000 0.859 73 K HN 0.592 nan 8.250 nan 0.000 0.485 74 S N 3.271 119.000 115.700 0.048 0.000 2.546 74 S HA -0.040 4.429 4.470 -0.001 0.000 0.290 74 S C -0.269 174.381 174.600 0.083 0.000 1.290 74 S CA -0.436 57.828 58.200 0.107 0.000 1.069 74 S CB 0.343 63.582 63.200 0.065 0.000 0.846 74 S HN 0.291 nan 8.310 nan 0.000 0.495 75 Q N 2.999 122.838 119.800 0.065 0.000 2.274 75 Q HA 0.222 4.561 4.340 -0.001 0.000 0.260 75 Q C 0.948 176.919 176.000 -0.047 0.000 0.974 75 Q CA -0.452 55.392 55.803 0.070 0.000 0.876 75 Q CB 1.417 30.226 28.738 0.118 0.000 1.297 75 Q HN 0.925 nan 8.270 nan 0.000 0.446 76 Q N 2.394 122.146 119.800 -0.080 0.000 2.077 76 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 76 Q C 0.642 176.442 176.000 -0.335 0.000 0.989 76 Q CA 2.060 57.781 55.803 -0.138 0.000 0.853 76 Q CB 0.243 28.851 28.738 -0.217 0.000 0.907 76 Q HN 0.451 nan 8.270 nan 0.000 0.418 77 K N -0.547 119.510 120.400 -0.571 0.000 2.486 77 K HA 0.001 4.320 4.320 -0.001 0.000 0.194 77 K C 1.580 177.934 176.600 -0.410 0.000 1.033 77 K CA 0.982 56.766 56.287 -0.838 0.000 1.004 77 K CB 0.391 32.382 32.500 -0.847 0.000 0.798 77 K HN 0.287 nan 8.250 nan 0.000 0.495 78 S N -2.157 113.345 115.700 -0.329 0.000 2.593 78 S HA 0.142 4.611 4.470 -0.001 0.000 0.235 78 S C 1.348 175.724 174.600 -0.373 0.000 1.059 78 S CA -0.028 57.937 58.200 -0.393 0.000 0.953 78 S CB 1.164 64.051 63.200 -0.521 0.000 0.897 78 S HN 0.208 nan 8.310 nan 0.000 0.507 79 G N -0.337 108.234 108.800 -0.382 0.000 4.213 79 G HA2 0.515 4.475 3.960 -0.001 0.000 0.274 79 G HA3 0.515 4.475 3.960 -0.001 0.000 0.274 79 G C 0.895 175.474 174.900 -0.535 0.000 1.033 79 G CA -0.006 44.634 45.100 -0.767 0.000 0.822 79 G HN 1.244 nan 8.290 nan 0.000 0.432 80 G N -0.521 108.179 108.800 -0.167 0.000 2.383 80 G HA2 0.325 4.284 3.960 -0.001 0.000 0.229 80 G HA3 0.325 4.284 3.960 -0.001 0.000 0.229 80 G C 1.044 176.140 174.900 0.327 0.000 1.089 80 G CA 0.933 46.073 45.100 0.067 0.000 0.640 80 G HN 2.360 nan 8.290 nan 0.000 0.510 81 G N -0.937 107.992 108.800 0.215 0.000 2.465 81 G HA2 0.203 4.162 3.960 -0.001 0.000 0.681 81 G HA3 0.203 4.162 3.960 -0.001 0.000 0.681 81 G C -0.087 175.019 174.900 0.344 0.000 1.340 81 G CA 0.574 45.886 45.100 0.352 0.000 0.884 81 G HN 0.839 nan 8.290 nan 0.000 0.650 82 N N 0.099 118.969 118.700 0.283 0.000 2.461 82 N HA -0.090 4.650 4.740 -0.001 0.000 0.188 82 N C 1.693 177.309 175.510 0.176 0.000 1.134 82 N CA 0.802 53.955 53.050 0.172 0.000 0.878 82 N CB -0.081 38.460 38.487 0.090 0.000 0.972 82 N HN 0.743 nan 8.380 nan 0.000 0.456 83 H N -1.408 117.716 119.070 0.091 0.000 2.548 83 H HA 0.040 4.596 4.556 -0.001 0.000 0.268 83 H C 0.055 175.362 175.328 -0.035 0.000 0.975 83 H CA -0.253 55.794 56.048 -0.003 0.000 1.195 83 H CB -0.762 28.951 29.762 -0.081 0.000 1.397 83 H HN -0.017 nan 8.280 nan 0.000 0.572 84 F N 3.087 122.755 119.950 -0.470 0.000 2.506 84 F HA 0.238 4.765 4.527 -0.001 0.000 0.351 84 F C -1.497 174.236 175.800 -0.111 0.000 1.136 84 F CA -1.858 55.959 58.000 -0.304 0.000 1.298 84 F CB 0.260 39.106 39.000 -0.257 0.000 1.145 84 F HN 0.051 nan 8.300 nan 0.000 0.593 85 P HA 0.189 nan 4.420 nan 0.000 0.269 85 P C 0.696 178.058 177.300 0.103 0.000 1.217 85 P CA 0.910 64.061 63.100 0.085 0.000 0.783 85 P CB 0.649 32.391 31.700 0.071 0.000 0.898 86 G N 0.776 109.619 108.800 0.072 0.000 2.900 86 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.223 86 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.223 86 G C 0.338 175.280 174.900 0.069 0.000 1.293 86 G CA 0.386 45.525 45.100 0.066 0.000 0.792 86 G HN 0.682 nan 8.290 nan 0.000 0.527 87 T N 2.742 117.339 114.554 0.073 0.000 2.822 87 T HA 0.425 4.774 4.350 -0.001 0.000 0.288 87 T C 0.124 174.865 174.700 0.068 0.000 0.991 87 T CA 1.456 63.593 62.100 0.062 0.000 1.176 87 T CB 0.514 69.419 68.868 0.062 0.000 0.951 87 T HN 0.513 nan 8.240 nan 0.000 0.526 88 T N 4.187 118.794 114.554 0.089 0.000 2.934 88 T HA 0.406 4.755 4.350 -0.001 0.000 0.328 88 T C -0.229 174.554 174.700 0.138 0.000 1.068 88 T CA -0.659 61.516 62.100 0.126 0.000 1.018 88 T CB 0.842 69.849 68.868 0.232 0.000 1.009 88 T HN 0.452 nan 8.240 nan 0.000 0.471 89 S N 3.087 118.809 115.700 0.037 0.000 2.501 89 S HA 0.636 5.106 4.470 -0.001 0.000 0.301 89 S C 0.053 174.626 174.600 -0.045 0.000 1.096 89 S CA -0.895 57.297 58.200 -0.013 0.000 1.063 89 S CB 1.034 64.175 63.200 -0.098 0.000 1.042 89 S HN 0.494 nan 8.310 nan 0.000 0.494 90 L N 1.853 123.061 121.223 -0.026 0.000 2.399 90 L HA 0.400 4.739 4.340 -0.001 0.000 0.266 90 L C 0.044 176.885 176.870 -0.048 0.000 1.114 90 L CA -0.958 53.863 54.840 -0.031 0.000 0.804 90 L CB 0.444 42.514 42.059 0.019 0.000 1.146 90 L HN 0.498 nan 8.230 nan 0.000 0.451 91 D N 1.097 121.477 120.400 -0.033 0.000 2.382 91 D HA 0.065 4.704 4.640 -0.001 0.000 0.240 91 D C 1.056 177.333 176.300 -0.039 0.000 1.146 91 D CA 0.407 54.404 54.000 -0.004 0.000 0.897 91 D CB 1.403 42.197 40.800 -0.009 0.000 1.197 91 D HN 0.695 nan 8.370 nan 0.000 0.432 92 G N 1.162 109.872 108.800 -0.149 0.000 2.476 92 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 92 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 92 G C 1.420 176.238 174.900 -0.137 0.000 1.164 92 G CA 1.252 45.987 45.100 -0.610 0.000 0.768 92 G HN 0.548 nan 8.290 nan 0.000 0.560 93 A N 0.070 122.877 122.820 -0.022 0.000 1.972 93 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 93 A C 2.541 180.135 177.584 0.017 0.000 1.169 93 A CA 2.435 54.488 52.037 0.027 0.000 0.635 93 A CB -0.807 18.208 19.000 0.025 0.000 0.810 93 A HN 0.329 nan 8.150 nan 0.000 0.446 94 T N 0.021 114.574 114.554 -0.001 0.000 2.737 94 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 94 T C 1.837 176.551 174.700 0.023 0.000 1.038 94 T CA 1.454 63.557 62.100 0.004 0.000 1.144 94 T CB -0.356 68.507 68.868 -0.009 0.000 0.866 94 T HN 0.301 nan 8.240 nan 0.000 0.434 95 L N 1.193 122.432 121.223 0.026 0.000 2.027 95 L HA -0.046 4.293 4.340 -0.001 0.000 0.206 95 L C 2.528 179.452 176.870 0.090 0.000 1.074 95 L CA 1.877 56.758 54.840 0.069 0.000 0.745 95 L CB -1.379 40.730 42.059 0.084 0.000 0.898 95 L HN 0.173 nan 8.230 nan 0.000 0.433 96 T N -0.411 114.206 114.554 0.105 0.000 2.665 96 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 96 T C 1.662 176.397 174.700 0.058 0.000 1.035 96 T CA 1.487 63.651 62.100 0.108 0.000 1.151 96 T CB -0.942 68.005 68.868 0.132 0.000 0.862 96 T HN 0.611 nan 8.240 nan 0.000 0.438 97 G N 0.585 109.411 108.800 0.043 0.000 2.432 97 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.219 97 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.219 97 G C 1.703 176.616 174.900 0.020 0.000 1.135 97 G CA 1.390 46.504 45.100 0.024 0.000 0.767 97 G HN 0.453 nan 8.290 nan 0.000 0.550 98 T N 0.764 115.338 114.554 0.033 0.000 2.737 98 T HA -0.092 4.257 4.350 -0.001 0.000 0.265 98 T C 2.567 177.286 174.700 0.033 0.000 1.038 98 T CA 1.181 63.302 62.100 0.035 0.000 1.144 98 T CB -0.253 68.646 68.868 0.052 0.000 0.866 98 T HN 0.059 nan 8.240 nan 0.000 0.434 99 V N 1.560 121.500 119.914 0.043 0.000 2.343 99 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 99 V C 2.655 178.749 176.094 0.000 0.000 1.051 99 V CA 1.868 64.190 62.300 0.036 0.000 1.036 99 V CB -0.691 31.164 31.823 0.054 0.000 0.654 99 V HN 0.497 nan 8.190 nan 0.000 0.451 100 Q N -0.281 119.514 119.800 -0.008 0.000 2.061 100 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 100 Q C 1.960 177.927 176.000 -0.056 0.000 0.984 100 Q CA 2.188 57.967 55.803 -0.041 0.000 0.846 100 Q CB -0.127 28.595 28.738 -0.027 0.000 0.902 100 Q HN 0.631 nan 8.270 nan 0.000 0.421 101 D N 0.216 120.597 120.400 -0.031 0.000 2.117 101 D HA -0.125 4.515 4.640 -0.001 0.000 0.197 101 D C 1.872 178.144 176.300 -0.047 0.000 0.987 101 D CA 1.025 55.004 54.000 -0.035 0.000 0.829 101 D CB -0.133 40.658 40.800 -0.015 0.000 0.961 101 D HN 0.360 nan 8.370 nan 0.000 0.460 102 I N 0.488 121.041 120.570 -0.028 0.000 2.252 102 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 102 I C 2.316 178.400 176.117 -0.055 0.000 1.102 102 I CA 0.631 61.919 61.300 -0.019 0.000 1.385 102 I CB -0.069 37.944 38.000 0.022 0.000 1.064 102 I HN -0.056 nan 8.210 nan 0.000 0.414 103 I N 0.343 120.858 120.570 -0.092 0.000 2.226 103 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 103 I C 2.784 178.721 176.117 -0.299 0.000 1.100 103 I CA 1.230 62.397 61.300 -0.221 0.000 1.374 103 I CB -0.441 37.372 38.000 -0.311 0.000 1.057 103 I HN 0.197 nan 8.210 nan 0.000 0.413 104 R N 0.992 121.361 120.500 -0.218 0.000 2.096 104 R HA -0.220 4.120 4.340 -0.001 0.000 0.240 104 R C 2.189 178.386 176.300 -0.170 0.000 1.139 104 R CA 1.754 57.744 56.100 -0.183 0.000 0.952 104 R CB -0.113 30.116 30.300 -0.117 0.000 0.854 104 R HN 0.329 nan 8.270 nan 0.000 0.436 105 E N 0.565 120.661 120.200 -0.173 0.000 2.072 105 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 105 E C 2.176 178.443 176.600 -0.554 0.000 0.985 105 E CA 0.968 57.208 56.400 -0.268 0.000 0.801 105 E CB -0.145 29.447 29.700 -0.180 0.000 0.750 105 E HN 0.429 nan 8.360 nan 0.000 0.452 106 L N 0.562 121.593 121.223 -0.319 0.000 2.046 106 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 106 L C 2.606 179.500 176.870 0.039 0.000 1.077 106 L CA 1.140 55.899 54.840 -0.135 0.000 0.747 106 L CB -0.595 41.579 42.059 0.192 0.000 0.896 106 L HN 0.067 nan 8.230 nan 0.000 0.432 107 A N 0.159 123.020 122.820 0.068 0.000 1.908 107 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 107 A C 2.431 180.053 177.584 0.064 0.000 1.181 107 A CA 1.896 54.022 52.037 0.148 0.000 0.627 107 A CB -0.638 18.345 19.000 -0.028 0.000 0.818 107 A HN 0.375 nan 8.150 nan 0.000 0.445 108 R N -0.782 119.694 120.500 -0.039 0.000 2.105 108 R HA -0.204 4.135 4.340 -0.001 0.000 0.239 108 R C 1.878 178.254 176.300 0.127 0.000 1.135 108 R CA 1.964 58.070 56.100 0.010 0.000 0.967 108 R CB -0.518 29.765 30.300 -0.028 0.000 0.861 108 R HN 0.806 nan 8.270 nan 0.000 0.442 109 H N -1.886 117.264 119.070 0.134 0.000 2.491 109 H HA 0.027 4.582 4.556 -0.001 0.000 0.290 109 H C 1.227 176.622 175.328 0.110 0.000 1.050 109 H CA 0.341 56.489 56.048 0.167 0.000 1.309 109 H CB 0.281 30.221 29.762 0.298 0.000 1.392 109 H HN 0.629 nan 8.280 nan 0.000 0.554 110 G N 0.023 108.944 108.800 0.202 0.000 2.179 110 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 110 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 110 G C 0.420 175.362 174.900 0.069 0.000 0.990 110 G CA -0.093 45.076 45.100 0.114 0.000 0.646 110 G HN 0.634 nan 8.290 nan 0.000 0.517 111 A N -0.030 122.855 122.820 0.108 0.000 2.445 111 A HA 0.699 5.018 4.320 -0.001 0.000 0.242 111 A C 1.247 178.754 177.584 -0.127 0.000 1.075 111 A CA 0.594 52.630 52.037 -0.001 0.000 0.777 111 A CB 0.292 19.349 19.000 0.094 0.000 1.013 111 A HN 0.330 nan 8.150 nan 0.000 0.493 112 R N 0.465 120.701 120.500 -0.440 0.000 2.538 112 R HA 0.150 4.489 4.340 -0.001 0.000 0.372 112 R C -0.627 175.055 176.300 -1.029 0.000 0.950 112 R CA 0.181 55.815 56.100 -0.777 0.000 1.168 112 R CB 0.501 30.611 30.300 -0.316 0.000 1.542 112 R HN 0.793 nan 8.270 nan 0.000 0.536 113 R N 0.743 120.682 120.500 -0.935 0.000 2.502 113 R HA 0.438 4.778 4.340 -0.001 0.000 0.298 113 R C -1.421 174.458 176.300 -0.700 0.000 1.018 113 R CA -0.730 54.746 56.100 -1.040 0.000 0.899 113 R CB 2.099 31.537 30.300 -1.437 0.000 1.181 113 R HN -0.169 nan 8.270 nan 0.000 0.444 114 L N 2.995 124.018 121.223 -0.334 0.000 2.410 114 L HA 0.524 4.864 4.340 -0.001 0.000 0.270 114 L C -1.339 175.642 176.870 0.185 0.000 0.983 114 L CA -0.733 54.110 54.840 0.006 0.000 0.822 114 L CB 2.367 44.564 42.059 0.230 0.000 1.285 114 L HN 0.351 nan 8.230 nan 0.000 0.409 115 V N 6.273 126.283 119.914 0.160 0.000 2.370 115 V HA 0.423 4.543 4.120 -0.001 0.000 0.283 115 V C -0.059 176.104 176.094 0.114 0.000 1.023 115 V CA -0.478 61.925 62.300 0.172 0.000 0.857 115 V CB 1.359 33.269 31.823 0.145 0.000 0.985 115 V HN 0.590 nan 8.190 nan 0.000 0.443 116 L N 5.679 126.967 121.223 0.108 0.000 2.257 116 L HA 0.519 4.858 4.340 -0.001 0.000 0.290 116 L C 0.042 176.948 176.870 0.059 0.000 1.044 116 L CA 0.120 55.011 54.840 0.085 0.000 0.810 116 L CB 1.109 43.220 42.059 0.086 0.000 1.193 116 L HN 0.627 nan 8.230 nan 0.000 0.425 117 M N 5.412 125.044 119.600 0.053 0.000 2.055 117 M HA 0.232 4.712 4.480 -0.001 0.000 0.346 117 M C -0.316 176.021 176.300 0.062 0.000 1.074 117 M CA -0.167 55.155 55.300 0.037 0.000 1.009 117 M CB 0.418 33.029 32.600 0.019 0.000 1.423 117 M HN 0.582 nan 8.290 nan 0.000 0.410 118 N N 2.438 121.155 118.700 0.029 0.000 2.520 118 N HA 0.220 4.959 4.740 -0.001 0.000 0.273 118 N C 0.457 176.037 175.510 0.117 0.000 1.155 118 N CA 0.220 53.307 53.050 0.061 0.000 0.967 118 N CB 1.126 39.605 38.487 -0.014 0.000 1.092 118 N HN 0.907 nan 8.380 nan 0.000 0.457 119 G N 1.223 110.216 108.800 0.321 0.000 3.274 119 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.250 119 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.250 119 G C -0.357 175.024 174.900 0.802 0.000 1.024 119 G CA 0.002 45.474 45.100 0.620 0.000 0.840 119 G HN 0.755 nan 8.290 nan 0.000 0.522 120 H N -1.084 118.313 119.070 0.545 0.000 2.823 120 H HA 0.375 4.930 4.556 -0.001 0.000 0.332 120 H C 0.542 176.200 175.328 0.550 0.000 0.980 120 H CA -0.990 55.370 56.048 0.520 0.000 1.286 120 H CB 0.992 30.968 29.762 0.357 0.000 1.541 120 H HN -0.013 nan 8.280 nan 0.000 0.521 121 Y N 3.602 124.000 120.300 0.164 0.000 2.139 121 Y HA -0.287 4.262 4.550 -0.001 0.000 0.282 121 Y C 1.520 177.462 175.900 0.070 0.000 1.179 121 Y CA 2.385 60.602 58.100 0.195 0.000 1.161 121 Y CB 0.314 38.767 38.460 -0.013 0.000 0.970 121 Y HN 0.738 nan 8.280 nan 0.000 0.511 122 E N -0.208 120.006 120.200 0.022 0.000 2.418 122 E HA -0.136 4.214 4.350 -0.001 0.000 0.197 122 E C 1.625 178.457 176.600 0.388 0.000 1.026 122 E CA 0.764 57.302 56.400 0.230 0.000 0.862 122 E CB -0.198 29.659 29.700 0.262 0.000 0.799 122 E HN 0.452 nan 8.360 nan 0.000 0.518 123 N N -0.267 118.662 118.700 0.382 0.000 2.309 123 N HA -0.060 4.680 4.740 -0.001 0.000 0.182 123 N C 1.442 177.106 175.510 0.257 0.000 1.018 123 N CA 0.691 53.993 53.050 0.420 0.000 0.876 123 N CB -0.121 38.592 38.487 0.376 0.000 0.972 123 N HN 0.016 nan 8.380 nan 0.000 0.434 124 S N 0.878 116.637 115.700 0.099 0.000 2.359 124 S HA -0.099 4.370 4.470 -0.001 0.000 0.223 124 S C 1.838 176.393 174.600 -0.075 0.000 1.039 124 S CA 1.066 59.258 58.200 -0.014 0.000 1.042 124 S CB -0.094 63.042 63.200 -0.106 0.000 0.915 124 S HN 0.284 nan 8.310 nan 0.000 0.439 125 M N 0.036 119.512 119.600 -0.206 0.000 2.319 125 M HA 0.096 4.575 4.480 -0.001 0.000 0.265 125 M C 1.603 177.618 176.300 -0.475 0.000 1.068 125 M CA 1.090 56.158 55.300 -0.386 0.000 1.118 125 M CB -1.404 30.866 32.600 -0.551 0.000 1.395 125 M HN 0.304 nan 8.290 nan 0.000 0.435 126 F N 0.108 120.006 119.950 -0.087 0.000 2.293 126 F HA -0.022 4.505 4.527 -0.001 0.000 0.297 126 F C 2.256 178.045 175.800 -0.019 0.000 1.089 126 F CA 0.594 58.551 58.000 -0.071 0.000 1.377 126 F CB -0.721 38.222 39.000 -0.094 0.000 1.051 126 F HN 0.010 nan 8.300 nan 0.000 0.511 127 I N -0.537 120.115 120.570 0.136 0.000 2.179 127 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 127 I C 2.326 178.460 176.117 0.029 0.000 1.088 127 I CA 0.907 62.259 61.300 0.086 0.000 1.357 127 I CB -0.653 37.395 38.000 0.079 0.000 1.051 127 I HN -0.078 nan 8.210 nan 0.000 0.409 128 V N 0.916 120.819 119.914 -0.019 0.000 2.282 128 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 128 V C 2.566 178.637 176.094 -0.038 0.000 1.057 128 V CA 2.375 64.651 62.300 -0.040 0.000 1.032 128 V CB -0.626 31.149 31.823 -0.080 0.000 0.645 128 V HN 0.456 nan 8.190 nan 0.000 0.447 129 E N 0.652 120.823 120.200 -0.048 0.000 2.106 129 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 129 E C 2.194 178.792 176.600 -0.004 0.000 0.984 129 E CA 1.497 57.878 56.400 -0.031 0.000 0.806 129 E CB -0.772 28.912 29.700 -0.028 0.000 0.750 129 E HN 0.475 nan 8.360 nan 0.000 0.458 130 G N 0.769 109.582 108.800 0.021 0.000 2.418 130 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 130 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 130 G C 1.687 176.578 174.900 -0.016 0.000 1.158 130 G CA 1.041 46.150 45.100 0.015 0.000 0.771 130 G HN 0.330 nan 8.290 nan 0.000 0.545 131 I N 0.689 121.253 120.570 -0.010 0.000 2.179 131 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 131 I C 2.440 178.531 176.117 -0.044 0.000 1.088 131 I CA 1.638 62.925 61.300 -0.020 0.000 1.357 131 I CB -0.241 37.765 38.000 0.010 0.000 1.051 131 I HN 0.151 nan 8.210 nan 0.000 0.409 132 D N 0.903 121.280 120.400 -0.038 0.000 2.117 132 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 132 D C 2.252 178.507 176.300 -0.074 0.000 0.987 132 D CA 1.295 55.265 54.000 -0.050 0.000 0.829 132 D CB -0.011 40.764 40.800 -0.042 0.000 0.961 132 D HN 0.215 nan 8.370 nan 0.000 0.460 133 L N -0.102 121.082 121.223 -0.066 0.000 2.093 133 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 133 L C 2.567 179.364 176.870 -0.122 0.000 1.085 133 L CA 0.997 55.789 54.840 -0.080 0.000 0.755 133 L CB -0.526 41.507 42.059 -0.043 0.000 0.904 133 L HN 0.084 nan 8.230 nan 0.000 0.435 134 A N 0.273 123.019 122.820 -0.123 0.000 1.898 134 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 134 A C 2.239 179.695 177.584 -0.213 0.000 1.181 134 A CA 1.243 53.177 52.037 -0.172 0.000 0.620 134 A CB -0.610 18.274 19.000 -0.193 0.000 0.819 134 A HN 0.342 nan 8.150 nan 0.000 0.442 135 L N -0.963 120.153 121.223 -0.178 0.000 2.141 135 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 135 L C 2.752 179.504 176.870 -0.197 0.000 1.094 135 L CA 1.476 56.222 54.840 -0.157 0.000 0.763 135 L CB -0.479 41.533 42.059 -0.078 0.000 0.908 135 L HN 0.495 nan 8.230 nan 0.000 0.437 136 R N 0.801 121.157 120.500 -0.240 0.000 2.083 136 R HA -0.214 4.126 4.340 -0.001 0.000 0.237 136 R C 2.044 177.894 176.300 -0.750 0.000 1.137 136 R CA 1.888 57.752 56.100 -0.394 0.000 0.951 136 R CB -0.129 29.979 30.300 -0.319 0.000 0.851 136 R HN 0.397 nan 8.270 nan 0.000 0.434 137 E N 0.388 120.241 120.200 -0.577 0.000 2.110 137 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 137 E C 2.136 178.570 176.600 -0.277 0.000 0.988 137 E CA 1.293 57.392 56.400 -0.501 0.000 0.804 137 E CB -0.069 29.519 29.700 -0.187 0.000 0.745 137 E HN 0.368 nan 8.360 nan 0.000 0.458 138 L N 0.404 121.496 121.223 -0.219 0.000 2.046 138 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 138 L C 2.690 179.520 176.870 -0.067 0.000 1.077 138 L CA 1.111 55.882 54.840 -0.116 0.000 0.747 138 L CB -0.280 41.707 42.059 -0.120 0.000 0.896 138 L HN 0.051 nan 8.230 nan 0.000 0.432 139 R N -0.923 119.507 120.500 -0.118 0.000 2.120 139 R HA -0.207 4.133 4.340 -0.001 0.000 0.234 139 R C 2.310 178.653 176.300 0.073 0.000 1.123 139 R CA 1.381 57.457 56.100 -0.039 0.000 0.975 139 R CB -0.194 30.066 30.300 -0.068 0.000 0.866 139 R HN 0.211 nan 8.270 nan 0.000 0.446 140 Y N -0.394 119.903 120.300 -0.005 0.000 2.315 140 Y HA -0.073 4.476 4.550 -0.001 0.000 0.288 140 Y C 1.929 177.828 175.900 -0.001 0.000 1.154 140 Y CA 0.759 58.856 58.100 -0.004 0.000 1.229 140 Y CB -0.514 37.941 38.460 -0.009 0.000 0.980 140 Y HN 0.189 nan 8.280 nan 0.000 0.540 141 A N -0.975 121.933 122.820 0.147 0.000 2.460 141 A HA 0.510 4.829 4.320 -0.001 0.000 0.258 141 A C 1.879 179.501 177.584 0.062 0.000 1.300 141 A CA 0.472 52.561 52.037 0.086 0.000 0.913 141 A CB -0.886 18.152 19.000 0.063 0.000 1.031 141 A HN 0.509 nan 8.150 nan 0.000 0.512 142 G N -0.332 108.507 108.800 0.065 0.000 2.160 142 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.251 142 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.251 142 G C 0.030 174.957 174.900 0.045 0.000 1.008 142 G CA 0.490 45.620 45.100 0.050 0.000 0.724 142 G HN 0.526 nan 8.290 nan 0.000 0.514 143 I N 0.260 120.855 120.570 0.043 0.000 2.297 143 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 143 I C 1.070 177.218 176.117 0.052 0.000 1.033 143 I CA -0.119 61.211 61.300 0.052 0.000 1.253 143 I CB 1.470 39.504 38.000 0.056 0.000 1.396 143 I HN 0.127 nan 8.210 nan 0.000 0.476 144 Q N 3.422 123.258 119.800 0.060 0.000 2.118 144 Q HA 0.033 4.373 4.340 -0.001 0.000 0.219 144 Q C 0.071 176.118 176.000 0.080 0.000 0.794 144 Q CA -0.017 55.822 55.803 0.061 0.000 1.035 144 Q CB 0.712 29.475 28.738 0.042 0.000 1.177 144 Q HN 0.741 nan 8.270 nan 0.000 0.478 145 D N -0.733 119.723 120.400 0.094 0.000 2.395 145 D HA -0.014 4.626 4.640 -0.001 0.000 0.213 145 D C -0.103 176.253 176.300 0.094 0.000 1.110 145 D CA -0.400 53.647 54.000 0.079 0.000 0.835 145 D CB -0.199 40.629 40.800 0.046 0.000 0.965 145 D HN -0.031 nan 8.370 nan 0.000 0.505 146 F N 2.087 122.047 119.950 0.018 0.000 2.438 146 F HA 0.326 4.852 4.527 -0.001 0.000 0.356 146 F C 0.373 176.204 175.800 0.052 0.000 1.099 146 F CA -0.441 57.571 58.000 0.020 0.000 1.185 146 F CB 0.842 39.844 39.000 0.002 0.000 1.115 146 F HN -0.274 nan 8.300 nan 0.000 0.526 147 K N 5.117 125.550 120.400 0.055 0.000 2.324 147 K HA 0.704 5.023 4.320 -0.001 0.000 0.253 147 K C -2.043 174.735 176.600 0.296 0.000 0.932 147 K CA -0.720 55.697 56.287 0.217 0.000 0.799 147 K CB 1.737 34.395 32.500 0.263 0.000 1.154 147 K HN 0.464 nan 8.250 nan 0.000 0.425 148 V N 4.002 124.103 119.914 0.311 0.000 2.487 148 V HA 0.369 4.489 4.120 -0.001 0.000 0.298 148 V C -0.699 175.515 176.094 0.200 0.000 1.028 148 V CA -0.962 61.520 62.300 0.303 0.000 0.860 148 V CB 1.766 33.744 31.823 0.258 0.000 0.991 148 V HN 0.546 nan 8.190 nan 0.000 0.427 149 V N 5.354 125.393 119.914 0.208 0.000 2.398 149 V HA 0.545 4.664 4.120 -0.001 0.000 0.286 149 V C -0.185 175.966 176.094 0.095 0.000 1.026 149 V CA -0.521 61.829 62.300 0.082 0.000 0.868 149 V CB 1.828 33.657 31.823 0.010 0.000 0.982 149 V HN 0.626 nan 8.190 nan 0.000 0.443 150 V N 7.825 127.772 119.914 0.056 0.000 2.604 150 V HA 0.864 4.983 4.120 -0.001 0.000 0.305 150 V C -1.010 175.095 176.094 0.019 0.000 1.043 150 V CA -0.424 61.901 62.300 0.041 0.000 0.888 150 V CB 1.731 33.572 31.823 0.030 0.000 0.995 150 V HN 0.850 nan 8.190 nan 0.000 0.429 151 L N 3.678 124.905 121.223 0.006 0.000 2.518 151 L HA 0.805 5.144 4.340 -0.001 0.000 0.257 151 L C -0.648 176.137 176.870 -0.142 0.000 0.980 151 L CA -0.399 54.433 54.840 -0.015 0.000 0.837 151 L CB 2.020 44.177 42.059 0.162 0.000 1.410 151 L HN 0.392 nan 8.230 nan 0.000 0.410 152 S N 0.465 115.955 115.700 -0.349 0.000 2.442 152 S HA 0.339 4.808 4.470 -0.001 0.000 0.297 152 S C 0.405 174.478 174.600 -0.878 0.000 1.131 152 S CA -0.322 57.376 58.200 -0.837 0.000 1.092 152 S CB 0.689 63.096 63.200 -1.322 0.000 0.998 152 S HN 0.816 nan 8.310 nan 0.000 0.478 153 Y N 1.603 121.497 120.300 -0.676 0.000 2.274 153 Y HA -0.128 4.421 4.550 -0.001 0.000 0.290 153 Y C 1.725 177.544 175.900 -0.135 0.000 1.145 153 Y CA 1.137 59.085 58.100 -0.252 0.000 1.203 153 Y CB -0.824 37.579 38.460 -0.095 0.000 0.984 153 Y HN 0.832 nan 8.280 nan 0.000 0.533 154 W N 1.247 122.058 121.300 -0.815 0.000 2.392 154 W HA -0.031 4.629 4.660 -0.001 0.000 0.279 154 W C 1.009 177.008 176.519 -0.867 0.000 1.225 154 W CA 0.843 57.546 57.345 -1.071 0.000 1.233 154 W CB -0.940 27.250 29.460 -2.116 0.000 1.122 154 W HN -0.042 nan 8.180 nan 0.000 0.561 155 D N 0.650 120.707 120.400 -0.571 0.000 2.309 155 D HA -0.147 4.493 4.640 -0.001 0.000 0.212 155 D C 1.362 177.608 176.300 -0.090 0.000 0.968 155 D CA 1.035 54.903 54.000 -0.220 0.000 0.882 155 D CB -0.613 40.040 40.800 -0.246 0.000 0.918 155 D HN 0.243 nan 8.370 nan 0.000 0.503 156 F N 0.324 120.226 119.950 -0.080 0.000 2.780 156 F HA -0.001 4.525 4.527 -0.001 0.000 0.299 156 F C 1.105 176.963 175.800 0.095 0.000 1.146 156 F CA 0.145 58.156 58.000 0.020 0.000 1.428 156 F CB 0.229 39.243 39.000 0.025 0.000 1.115 156 F HN -0.289 nan 8.300 nan 0.000 0.583 157 V N 1.743 121.828 119.914 0.286 0.000 2.276 157 V HA 0.062 4.181 4.120 -0.001 0.000 0.249 157 V C 0.869 177.125 176.094 0.271 0.000 1.160 157 V CA 0.183 62.682 62.300 0.332 0.000 1.042 157 V CB 0.131 32.259 31.823 0.508 0.000 1.224 157 V HN 0.247 nan 8.190 nan 0.000 0.496 158 K N 1.038 121.533 120.400 0.158 0.000 2.424 158 K HA 0.115 4.434 4.320 -0.001 0.000 0.198 158 K C 0.575 177.204 176.600 0.049 0.000 1.190 158 K CA -0.251 56.084 56.287 0.080 0.000 0.935 158 K CB 0.412 32.934 32.500 0.037 0.000 1.087 158 K HN 0.602 nan 8.250 nan 0.000 0.524 159 D N 2.929 123.370 120.400 0.068 0.000 2.520 159 D HA -0.030 4.610 4.640 -0.001 0.000 0.243 159 D C -1.846 174.478 176.300 0.040 0.000 1.160 159 D CA -1.365 52.666 54.000 0.052 0.000 0.877 159 D CB 1.276 42.114 40.800 0.064 0.000 1.150 159 D HN -0.101 nan 8.370 nan 0.000 0.494 160 P HA -0.143 nan 4.420 nan 0.000 0.217 160 P C 0.909 178.229 177.300 0.033 0.000 1.148 160 P CA 1.603 64.716 63.100 0.021 0.000 0.828 160 P CB 0.098 31.810 31.700 0.019 0.000 0.783 161 A N -0.739 122.102 122.820 0.035 0.000 1.930 161 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 161 A C 2.300 179.909 177.584 0.042 0.000 1.175 161 A CA 1.673 53.731 52.037 0.035 0.000 0.627 161 A CB -1.555 17.463 19.000 0.031 0.000 0.815 161 A HN 0.052 nan 8.150 nan 0.000 0.443 162 V N 0.513 120.460 119.914 0.055 0.000 2.323 162 V HA -0.203 3.917 4.120 -0.001 0.000 0.244 162 V C 2.419 178.557 176.094 0.075 0.000 1.041 162 V CA 1.511 63.853 62.300 0.070 0.000 1.025 162 V CB -0.653 31.234 31.823 0.105 0.000 0.656 162 V HN 0.489 nan 8.190 nan 0.000 0.451 163 I N 0.255 120.873 120.570 0.081 0.000 2.194 163 I HA -0.322 3.848 4.170 -0.001 0.000 0.246 163 I C 2.556 178.756 176.117 0.139 0.000 1.093 163 I CA 1.956 63.322 61.300 0.110 0.000 1.355 163 I CB -1.135 36.854 38.000 -0.018 0.000 1.046 163 I HN 0.499 nan 8.210 nan 0.000 0.413 164 Q N 0.150 120.001 119.800 0.085 0.000 2.119 164 Q HA -0.204 4.136 4.340 -0.001 0.000 0.201 164 Q C 2.166 178.189 176.000 0.039 0.000 0.972 164 Q CA 1.098 56.948 55.803 0.077 0.000 0.847 164 Q CB 0.154 28.925 28.738 0.054 0.000 0.903 164 Q HN 0.467 nan 8.270 nan 0.000 0.433 165 Q N 0.181 119.989 119.800 0.014 0.000 2.124 165 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 165 Q C 2.141 178.098 176.000 -0.072 0.000 0.977 165 Q CA 1.139 56.933 55.803 -0.015 0.000 0.850 165 Q CB -0.079 28.655 28.738 -0.007 0.000 0.901 165 Q HN 0.467 nan 8.270 nan 0.000 0.429 166 L N -1.688 119.444 121.223 -0.153 0.000 2.162 166 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 166 L C 0.392 176.932 176.870 -0.551 0.000 1.086 166 L CA 0.702 55.285 54.840 -0.429 0.000 0.778 166 L CB 0.046 41.694 42.059 -0.686 0.000 0.928 166 L HN 0.137 nan 8.230 nan 0.000 0.446 167 Y N -0.733 119.614 120.300 0.078 0.000 2.511 167 Y HA 0.261 4.810 4.550 -0.001 0.000 0.356 167 Y C -1.672 174.256 175.900 0.046 0.000 1.002 167 Y CA -1.730 56.412 58.100 0.070 0.000 1.127 167 Y CB 0.270 38.799 38.460 0.114 0.000 1.137 167 Y HN -0.065 nan 8.280 nan 0.000 0.652 168 P HA -0.154 nan 4.420 nan 0.000 0.220 168 P C 0.490 177.836 177.300 0.077 0.000 1.148 168 P CA 1.459 64.607 63.100 0.079 0.000 0.803 168 P CB 0.498 32.223 31.700 0.042 0.000 0.782 169 E N -0.605 119.646 120.200 0.086 0.000 2.478 169 E HA 0.314 4.663 4.350 -0.001 0.000 0.194 169 E C 0.613 177.244 176.600 0.051 0.000 1.045 169 E CA 0.104 56.537 56.400 0.055 0.000 0.868 169 E CB 0.050 29.773 29.700 0.039 0.000 0.885 169 E HN 0.217 nan 8.360 nan 0.000 0.505 170 G N 1.348 110.202 108.800 0.091 0.000 2.535 170 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.662 170 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.662 170 G C -1.338 173.583 174.900 0.035 0.000 1.417 170 G CA -1.097 44.042 45.100 0.065 0.000 0.866 170 G HN 0.084 nan 8.290 nan 0.000 0.647 171 F N 2.647 122.492 119.950 -0.175 0.000 2.438 171 F HA 0.644 5.171 4.527 -0.001 0.000 0.356 171 F C 1.177 176.739 175.800 -0.397 0.000 1.099 171 F CA -1.124 56.606 58.000 -0.450 0.000 1.185 171 F CB 0.818 39.570 39.000 -0.414 0.000 1.115 171 F HN 0.340 nan 8.300 nan 0.000 0.526 172 L N 5.063 125.633 121.223 -1.087 0.000 2.664 172 L HA 0.423 4.762 4.340 -0.001 0.000 0.233 172 L C 0.694 176.939 176.870 -1.042 0.000 1.113 172 L CA 0.345 54.696 54.840 -0.816 0.000 0.896 172 L CB -0.423 41.339 42.059 -0.495 0.000 1.163 172 L HN 0.922 nan 8.230 nan 0.000 0.497 173 G N -1.834 105.789 108.800 -1.961 0.000 2.428 173 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.681 173 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.681 173 G C -0.728 173.645 174.900 -0.879 0.000 1.340 173 G CA -0.715 43.564 45.100 -1.368 0.000 0.915 173 G HN 0.136 nan 8.290 nan 0.000 0.645 174 W N 0.289 121.479 121.300 -0.183 0.000 2.519 174 W HA 0.041 4.701 4.660 -0.001 0.000 0.266 174 W C 2.508 178.786 176.519 -0.401 0.000 1.253 174 W CA 0.792 58.014 57.345 -0.204 0.000 1.274 174 W CB 0.182 29.602 29.460 -0.066 0.000 1.114 174 W HN 0.810 nan 8.180 nan 0.000 0.596 175 D N 1.692 121.944 120.400 -0.246 0.000 2.104 175 D HA -0.230 4.410 4.640 -0.001 0.000 0.194 175 D C 1.649 177.717 176.300 -0.386 0.000 0.994 175 D CA 1.767 55.394 54.000 -0.621 0.000 0.830 175 D CB -1.157 39.361 40.800 -0.471 0.000 0.959 175 D HN 0.408 nan 8.370 nan 0.000 0.452 176 I N -1.971 118.457 120.570 -0.237 0.000 3.735 176 I HA 0.170 4.339 4.170 -0.001 0.000 0.310 176 I C 0.826 176.916 176.117 -0.045 0.000 1.270 176 I CA -0.050 61.188 61.300 -0.103 0.000 1.207 176 I CB -0.188 37.773 38.000 -0.065 0.000 1.013 176 I HN -0.295 nan 8.210 nan 0.000 0.452 177 E N 2.138 122.297 120.200 -0.068 0.000 2.515 177 E HA 0.017 4.367 4.350 -0.001 0.000 0.315 177 E C -0.741 175.926 176.600 0.111 0.000 1.523 177 E CA -0.133 56.305 56.400 0.063 0.000 1.704 177 E CB -0.739 29.049 29.700 0.146 0.000 1.395 177 E HN 0.533 nan 8.360 nan 0.000 0.490 178 H N -0.163 118.919 119.070 0.021 0.000 2.638 178 H HA 0.453 5.008 4.556 -0.001 0.000 0.303 178 H C 0.951 176.357 175.328 0.130 0.000 1.034 178 H CA 0.407 56.478 56.048 0.040 0.000 1.225 178 H CB 0.560 30.284 29.762 -0.063 0.000 1.394 178 H HN 0.324 nan 8.280 nan 0.000 0.477 179 G N 3.276 112.003 108.800 -0.123 0.000 2.153 179 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.252 179 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.252 179 G C 0.666 175.685 174.900 0.198 0.000 0.994 179 G CA 0.493 45.606 45.100 0.022 0.000 0.698 179 G HN 1.022 nan 8.290 nan 0.000 0.521 180 G N -1.247 107.670 108.800 0.194 0.000 2.695 180 G HA2 0.523 4.483 3.960 -0.001 0.000 0.213 180 G HA3 0.523 4.483 3.960 -0.001 0.000 0.213 180 G C 1.309 176.335 174.900 0.211 0.000 1.406 180 G CA 0.520 45.730 45.100 0.184 0.000 1.049 180 G HN 0.651 nan 8.290 nan 0.000 0.573 181 V N -0.296 119.748 119.914 0.217 0.000 2.392 181 V HA -0.133 3.986 4.120 -0.001 0.000 0.249 181 V C 2.276 178.502 176.094 0.218 0.000 1.059 181 V CA 2.122 64.518 62.300 0.160 0.000 1.051 181 V CB -0.775 31.104 31.823 0.093 0.000 0.658 181 V HN 0.510 nan 8.190 nan 0.000 0.455 182 F N 1.060 121.150 119.950 0.233 0.000 2.060 182 F HA -0.164 4.362 4.527 -0.001 0.000 0.295 182 F C 2.510 178.453 175.800 0.238 0.000 1.120 182 F CA 2.218 60.388 58.000 0.283 0.000 1.205 182 F CB -0.169 39.121 39.000 0.484 0.000 0.986 182 F HN 0.136 nan 8.300 nan 0.000 0.470 183 E N -0.646 119.800 120.200 0.411 0.000 2.072 183 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 183 E C 2.082 178.761 176.600 0.132 0.000 0.985 183 E CA 1.734 58.294 56.400 0.267 0.000 0.801 183 E CB -0.305 29.587 29.700 0.321 0.000 0.750 183 E HN 0.404 nan 8.360 nan 0.000 0.452 184 T N 0.597 115.249 114.554 0.164 0.000 2.746 184 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 184 T C 2.140 176.876 174.700 0.060 0.000 1.039 184 T CA 1.264 63.451 62.100 0.145 0.000 1.142 184 T CB -0.161 68.815 68.868 0.180 0.000 0.866 184 T HN 0.033 nan 8.240 nan 0.000 0.444 185 S N 1.381 117.092 115.700 0.018 0.000 2.356 185 S HA 0.019 4.489 4.470 -0.001 0.000 0.223 185 S C 2.036 176.599 174.600 -0.060 0.000 1.032 185 S CA 0.877 59.057 58.200 -0.032 0.000 1.005 185 S CB -0.515 62.650 63.200 -0.059 0.000 0.867 185 S HN 0.330 nan 8.310 nan 0.000 0.449 186 L N 0.830 121.992 121.223 -0.102 0.000 2.046 186 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 186 L C 2.558 179.406 176.870 -0.037 0.000 1.077 186 L CA 0.956 55.736 54.840 -0.101 0.000 0.747 186 L CB -0.382 41.600 42.059 -0.127 0.000 0.896 186 L HN 0.338 nan 8.230 nan 0.000 0.432 187 M N -0.880 118.732 119.600 0.020 0.000 2.175 187 M HA -0.164 4.315 4.480 -0.001 0.000 0.264 187 M C 2.328 178.650 176.300 0.036 0.000 1.063 187 M CA 1.605 56.949 55.300 0.074 0.000 1.119 187 M CB -0.795 31.860 32.600 0.093 0.000 1.377 187 M HN 0.261 nan 8.290 nan 0.000 0.415 188 L N -0.302 120.930 121.223 0.015 0.000 2.131 188 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 188 L C 2.647 179.494 176.870 -0.039 0.000 1.092 188 L CA 1.084 55.924 54.840 -0.000 0.000 0.759 188 L CB -0.745 41.313 42.059 -0.001 0.000 0.903 188 L HN 0.255 nan 8.230 nan 0.000 0.435 189 A N -0.568 122.213 122.820 -0.066 0.000 1.930 189 A HA -0.018 4.302 4.320 -0.001 0.000 0.215 189 A C 2.142 179.625 177.584 -0.169 0.000 1.176 189 A CA 1.107 53.085 52.037 -0.098 0.000 0.632 189 A CB -0.213 18.731 19.000 -0.095 0.000 0.819 189 A HN 0.352 nan 8.150 nan 0.000 0.445 190 L N -3.195 117.879 121.223 -0.249 0.000 2.362 190 L HA 0.159 4.498 4.340 -0.001 0.000 0.204 190 L C 0.043 176.403 176.870 -0.850 0.000 1.060 190 L CA 0.494 54.986 54.840 -0.580 0.000 0.827 190 L CB 0.323 41.979 42.059 -0.673 0.000 1.027 190 L HN 0.411 nan 8.230 nan 0.000 0.474 191 Y N -0.894 119.394 120.300 -0.021 0.000 2.477 191 Y HA 0.271 4.821 4.550 -0.001 0.000 0.340 191 Y C -1.850 174.043 175.900 -0.012 0.000 0.987 191 Y CA -2.328 55.760 58.100 -0.019 0.000 1.127 191 Y CB -0.151 38.293 38.460 -0.026 0.000 1.139 191 Y HN -0.063 nan 8.280 nan 0.000 0.637 192 P HA -0.136 nan 4.420 nan 0.000 0.219 192 P C 0.602 177.937 177.300 0.058 0.000 1.146 192 P CA 1.507 64.634 63.100 0.045 0.000 0.808 192 P CB 0.574 32.281 31.700 0.011 0.000 0.779 193 D N -0.425 120.014 120.400 0.066 0.000 2.310 193 D HA -0.023 4.617 4.640 -0.001 0.000 0.212 193 D C 1.727 178.056 176.300 0.050 0.000 0.965 193 D CA 0.698 54.729 54.000 0.052 0.000 0.879 193 D CB -0.356 40.473 40.800 0.047 0.000 0.921 193 D HN 0.282 nan 8.370 nan 0.000 0.510 194 L N 0.119 121.381 121.223 0.065 0.000 2.592 194 L HA 0.135 4.474 4.340 -0.001 0.000 0.227 194 L C 0.004 176.899 176.870 0.041 0.000 1.127 194 L CA -0.009 54.854 54.840 0.038 0.000 0.884 194 L CB 0.567 42.639 42.059 0.021 0.000 1.065 194 L HN -0.235 nan 8.230 nan 0.000 0.457 195 V N -0.873 119.080 119.914 0.066 0.000 2.604 195 V HA 0.339 4.458 4.120 -0.001 0.000 0.305 195 V C -0.950 175.199 176.094 0.092 0.000 1.043 195 V CA -0.665 61.692 62.300 0.095 0.000 0.888 195 V CB 2.458 34.349 31.823 0.114 0.000 0.995 195 V HN -0.080 nan 8.190 nan 0.000 0.429 196 D N 3.204 123.677 120.400 0.121 0.000 2.438 196 D HA 0.294 4.933 4.640 -0.001 0.000 0.257 196 D C 0.454 176.821 176.300 0.112 0.000 1.148 196 D CA -0.450 53.609 54.000 0.098 0.000 0.902 196 D CB 1.681 42.533 40.800 0.086 0.000 1.062 196 D HN 0.338 nan 8.370 nan 0.000 0.518 197 L N 2.850 124.110 121.223 0.062 0.000 2.265 197 L HA -0.046 4.293 4.340 -0.001 0.000 0.215 197 L C 1.329 178.195 176.870 -0.006 0.000 1.117 197 L CA 1.411 56.253 54.840 0.003 0.000 0.782 197 L CB -0.027 42.020 42.059 -0.019 0.000 0.914 197 L HN 0.321 nan 8.230 nan 0.000 0.441 198 D N -0.525 119.888 120.400 0.022 0.000 2.263 198 D HA -0.138 4.502 4.640 -0.001 0.000 0.208 198 D C 1.960 178.286 176.300 0.043 0.000 0.971 198 D CA 0.858 54.872 54.000 0.023 0.000 0.867 198 D CB -0.001 40.816 40.800 0.028 0.000 0.929 198 D HN 0.388 nan 8.370 nan 0.000 0.492 199 R N 0.084 120.632 120.500 0.079 0.000 2.310 199 R HA 0.121 4.460 4.340 -0.001 0.000 0.202 199 R C 0.307 176.687 176.300 0.133 0.000 0.933 199 R CA -0.139 56.040 56.100 0.131 0.000 1.054 199 R CB 0.579 30.987 30.300 0.180 0.000 0.985 199 R HN -0.032 nan 8.270 nan 0.000 0.489 200 V N 2.264 122.192 119.914 0.023 0.000 2.557 200 V HA -0.045 4.074 4.120 -0.001 0.000 0.301 200 V C 0.429 176.494 176.094 -0.048 0.000 1.026 200 V CA 0.351 62.595 62.300 -0.093 0.000 1.137 200 V CB 1.195 32.854 31.823 -0.274 0.000 0.917 200 V HN -0.064 nan 8.190 nan 0.000 0.484 201 V N 4.625 124.510 119.914 -0.049 0.000 2.385 201 V HA 0.161 4.280 4.120 -0.001 0.000 0.269 201 V C 0.362 176.399 176.094 -0.095 0.000 1.043 201 V CA -0.364 61.909 62.300 -0.045 0.000 0.906 201 V CB 1.337 33.127 31.823 -0.056 0.000 0.995 201 V HN 0.943 nan 8.190 nan 0.000 0.467 202 D N 4.119 124.463 120.400 -0.094 0.000 2.619 202 D HA 0.190 4.829 4.640 -0.001 0.000 0.224 202 D C 0.356 176.589 176.300 -0.112 0.000 1.133 202 D CA -0.313 53.596 54.000 -0.152 0.000 1.017 202 D CB -0.172 40.572 40.800 -0.095 0.000 1.077 202 D HN 0.800 nan 8.370 nan 0.000 0.503 203 H N -0.225 118.823 119.070 -0.037 0.000 2.495 203 H HA 0.665 5.220 4.556 -0.001 0.000 0.350 203 H C -2.378 172.927 175.328 -0.038 0.000 1.202 203 H CA -2.219 53.807 56.048 -0.037 0.000 1.322 203 H CB -0.541 29.199 29.762 -0.038 0.000 1.544 203 H HN 0.016 nan 8.280 nan 0.000 0.565 204 P HA 0.135 nan 4.420 nan 0.000 0.272 204 P C -2.502 174.890 177.300 0.153 0.000 1.223 204 P CA -1.330 61.816 63.100 0.076 0.000 0.784 204 P CB -0.200 31.514 31.700 0.024 0.000 0.923 205 P HA 0.044 nan 4.420 nan 0.000 0.265 205 P C -0.546 176.732 177.300 -0.037 0.000 1.193 205 P CA 0.092 63.209 63.100 0.027 0.000 0.765 205 P CB 0.238 31.914 31.700 -0.041 0.000 0.823 206 A N 3.503 126.289 122.820 -0.057 0.000 2.488 206 A HA 0.454 4.773 4.320 -0.001 0.000 0.249 206 A C 0.758 178.104 177.584 -0.397 0.000 1.083 206 A CA 0.233 52.104 52.037 -0.277 0.000 0.768 206 A CB -0.545 18.318 19.000 -0.228 0.000 1.017 206 A HN 0.645 nan 8.150 nan 0.000 0.496 207 T N -0.393 113.806 114.554 -0.591 0.000 2.908 207 T HA 0.807 5.157 4.350 -0.001 0.000 0.290 207 T C -0.639 173.572 174.700 -0.816 0.000 1.034 207 T CA -0.527 61.278 62.100 -0.491 0.000 1.010 207 T CB 1.024 69.736 68.868 -0.260 0.000 1.068 207 T HN 0.372 nan 8.240 nan 0.000 0.481 208 F N 0.827 120.693 119.950 -0.140 0.000 2.599 208 F HA 0.649 5.176 4.527 -0.001 0.000 0.311 208 F C -2.032 173.637 175.800 -0.219 0.000 1.076 208 F CA -1.949 55.937 58.000 -0.189 0.000 0.937 208 F CB 1.339 40.220 39.000 -0.199 0.000 1.282 208 F HN 0.532 nan 8.300 nan 0.000 0.460 209 P HA 0.215 nan 4.420 nan 0.000 0.274 209 P C -2.456 174.696 177.300 -0.247 0.000 1.256 209 P CA -1.310 61.639 63.100 -0.251 0.000 0.795 209 P CB 0.192 31.578 31.700 -0.524 0.000 1.038 210 P HA 0.087 nan 4.420 nan 0.000 0.254 210 P C -0.831 176.531 177.300 0.103 0.000 1.631 210 P CA 0.282 63.388 63.100 0.009 0.000 0.861 210 P CB -0.829 30.913 31.700 0.070 0.000 1.663 211 Y N -3.304 117.003 120.300 0.011 0.000 2.689 211 Y HA 0.738 5.287 4.550 -0.001 0.000 0.333 211 Y C -1.202 174.677 175.900 -0.035 0.000 1.190 211 Y CA -1.534 56.567 58.100 0.001 0.000 1.063 211 Y CB 0.588 39.054 38.460 0.009 0.000 1.294 211 Y HN -0.313 nan 8.280 nan 0.000 0.466 212 D N 0.678 121.189 120.400 0.184 0.000 2.619 212 D HA 0.595 5.235 4.640 -0.001 0.000 0.241 212 D C -1.498 174.806 176.300 0.006 0.000 1.087 212 D CA -0.357 53.625 54.000 -0.030 0.000 0.851 212 D CB 3.123 43.911 40.800 -0.020 0.000 1.474 212 D HN 0.466 nan 8.370 nan 0.000 0.478 213 V N 3.072 122.843 119.914 -0.239 0.000 2.540 213 V HA 0.510 4.629 4.120 -0.001 0.000 0.302 213 V C -0.798 174.992 176.094 -0.508 0.000 1.035 213 V CA -0.610 61.589 62.300 -0.169 0.000 0.873 213 V CB 1.400 33.208 31.823 -0.024 0.000 0.992 213 V HN 0.373 nan 8.190 nan 0.000 0.428 214 F N 3.279 123.251 119.950 0.037 0.000 2.551 214 F HA 0.703 5.229 4.527 -0.001 0.000 0.316 214 F C -1.778 174.029 175.800 0.012 0.000 1.089 214 F CA -2.129 55.882 58.000 0.019 0.000 0.915 214 F CB 1.085 40.102 39.000 0.029 0.000 1.186 214 F HN 0.353 nan 8.300 nan 0.000 0.456 215 P HA 0.125 nan 4.420 nan 0.000 0.269 215 P C -0.607 176.700 177.300 0.011 0.000 1.209 215 P CA -0.406 62.783 63.100 0.148 0.000 0.776 215 P CB 0.694 32.436 31.700 0.071 0.000 0.876 216 V N 2.101 122.004 119.914 -0.019 0.000 2.617 216 V HA -0.032 4.088 4.120 -0.001 0.000 0.304 216 V C 0.043 175.988 176.094 -0.249 0.000 1.040 216 V CA 0.214 62.398 62.300 -0.193 0.000 1.149 216 V CB 0.206 31.939 31.823 -0.150 0.000 0.914 216 V HN 0.576 nan 8.190 nan 0.000 0.487 217 D N 7.959 128.215 120.400 -0.240 0.000 2.359 217 D HA 0.416 5.055 4.640 -0.001 0.000 0.230 217 D C -1.720 174.423 176.300 -0.262 0.000 1.118 217 D CA -2.281 51.599 54.000 -0.200 0.000 0.844 217 D CB 1.967 42.702 40.800 -0.108 0.000 1.059 217 D HN 0.342 nan 8.370 nan 0.000 0.493 218 P HA -0.074 nan 4.420 nan 0.000 0.219 218 P C 0.948 178.207 177.300 -0.069 0.000 1.146 218 P CA 0.909 63.833 63.100 -0.293 0.000 0.808 218 P CB 0.226 31.811 31.700 -0.192 0.000 0.779 219 A N 0.090 122.870 122.820 -0.066 0.000 2.067 219 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 219 A C 2.032 179.605 177.584 -0.018 0.000 1.158 219 A CA 1.071 53.090 52.037 -0.031 0.000 0.661 219 A CB -0.821 18.159 19.000 -0.034 0.000 0.801 219 A HN 0.160 nan 8.150 nan 0.000 0.452 220 R N -0.545 119.953 120.500 -0.004 0.000 2.310 220 R HA 0.069 4.408 4.340 -0.001 0.000 0.202 220 R C -0.311 176.051 176.300 0.104 0.000 0.933 220 R CA 0.419 56.538 56.100 0.031 0.000 1.054 220 R CB -0.087 30.256 30.300 0.073 0.000 0.985 220 R HN 0.289 nan 8.270 nan 0.000 0.489 221 T N 2.565 117.198 114.554 0.130 0.000 2.829 221 T HA 0.293 4.643 4.350 -0.001 0.000 0.282 221 T C -2.474 172.267 174.700 0.068 0.000 0.990 221 T CA -1.675 60.540 62.100 0.191 0.000 1.028 221 T CB 1.978 71.071 68.868 0.375 0.000 0.951 221 T HN -0.145 nan 8.240 nan 0.000 0.460 222 P HA 0.138 nan 4.420 nan 0.000 0.264 222 P C 0.545 177.829 177.300 -0.027 0.000 1.183 222 P CA -0.090 62.878 63.100 -0.220 0.000 0.763 222 P CB 0.366 31.638 31.700 -0.714 0.000 0.807 223 A N 6.436 129.253 122.820 -0.005 0.000 1.927 223 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 223 A C -0.371 177.341 177.584 0.212 0.000 1.185 223 A CA 1.875 53.979 52.037 0.112 0.000 0.639 223 A CB -2.457 16.588 19.000 0.074 0.000 0.820 223 A HN 0.513 nan 8.150 nan 0.000 0.451 224 P HA 0.117 nan 4.420 nan 0.000 0.226 224 P C 1.062 178.434 177.300 0.119 0.000 1.153 224 P CA 1.480 64.588 63.100 0.014 0.000 0.777 224 P CB -0.038 31.509 31.700 -0.255 0.000 0.794 225 G N -1.626 107.229 108.800 0.091 0.000 2.234 225 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.235 225 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.235 225 G C 0.445 175.309 174.900 -0.060 0.000 0.997 225 G CA 0.249 45.210 45.100 -0.232 0.000 0.623 225 G HN 0.532 nan 8.290 nan 0.000 0.514 226 T N -0.280 114.319 114.554 0.075 0.000 2.918 226 T HA 0.644 4.993 4.350 -0.001 0.000 0.302 226 T C 1.475 176.319 174.700 0.240 0.000 1.045 226 T CA 0.013 62.220 62.100 0.179 0.000 1.114 226 T CB 1.710 70.744 68.868 0.276 0.000 0.965 226 T HN 0.279 nan 8.240 nan 0.000 0.540 227 L N 1.059 122.426 121.223 0.239 0.000 2.590 227 L HA 0.242 4.582 4.340 -0.001 0.000 0.227 227 L C 1.000 178.017 176.870 0.245 0.000 1.099 227 L CA -0.135 54.834 54.840 0.215 0.000 0.872 227 L CB -0.024 42.140 42.059 0.175 0.000 1.088 227 L HN 0.961 nan 8.230 nan 0.000 0.479 228 S N -2.425 113.410 115.700 0.226 0.000 2.565 228 S HA 0.339 4.809 4.470 -0.001 0.000 0.269 228 S C -0.635 173.920 174.600 -0.075 0.000 1.153 228 S CA -0.704 57.548 58.200 0.087 0.000 0.835 228 S CB 1.919 65.152 63.200 0.055 0.000 1.122 228 S HN -0.058 nan 8.310 nan 0.000 0.462 229 S N 0.347 115.905 115.700 -0.237 0.000 2.548 229 S HA 0.570 5.039 4.470 -0.001 0.000 0.277 229 S C 0.801 175.326 174.600 -0.124 0.000 1.315 229 S CA -0.115 57.916 58.200 -0.282 0.000 1.050 229 S CB 0.563 63.574 63.200 -0.314 0.000 0.918 229 S HN 1.525 nan 8.310 nan 0.000 0.497 230 A N 4.406 127.130 122.820 -0.161 0.000 2.415 230 A HA 0.272 4.591 4.320 -0.001 0.000 0.248 230 A C 1.673 179.167 177.584 -0.151 0.000 1.299 230 A CA -0.106 51.850 52.037 -0.134 0.000 0.899 230 A CB -0.336 18.534 19.000 -0.218 0.000 0.997 230 A HN 0.950 nan 8.150 nan 0.000 0.506 231 K N 0.486 120.804 120.400 -0.137 0.000 2.103 231 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 231 K C 1.668 178.224 176.600 -0.073 0.000 1.048 231 K CA 2.075 58.297 56.287 -0.109 0.000 0.930 231 K CB -0.163 32.282 32.500 -0.092 0.000 0.716 231 K HN 0.516 nan 8.250 nan 0.000 0.444 232 T N -1.998 112.522 114.554 -0.056 0.000 3.144 232 T HA 0.376 4.725 4.350 -0.001 0.000 0.249 232 T C 0.442 175.118 174.700 -0.041 0.000 1.089 232 T CA -0.116 61.959 62.100 -0.041 0.000 0.989 232 T CB 0.162 69.011 68.868 -0.031 0.000 0.992 232 T HN 0.233 nan 8.240 nan 0.000 0.540 233 A N 1.828 124.622 122.820 -0.043 0.000 2.483 233 A HA 0.596 4.915 4.320 -0.001 0.000 0.238 233 A C 0.647 178.213 177.584 -0.031 0.000 1.070 233 A CA -0.151 51.867 52.037 -0.031 0.000 0.770 233 A CB 0.067 19.055 19.000 -0.019 0.000 1.008 233 A HN 0.999 nan 8.150 nan 0.000 0.497 234 S N 0.614 116.296 115.700 -0.029 0.000 2.565 234 S HA 0.488 4.958 4.470 -0.001 0.000 0.269 234 S C 0.508 175.090 174.600 -0.030 0.000 1.153 234 S CA -0.274 57.910 58.200 -0.027 0.000 0.835 234 S CB 1.307 64.490 63.200 -0.028 0.000 1.122 234 S HN 0.896 nan 8.310 nan 0.000 0.462 235 R N 0.827 121.311 120.500 -0.028 0.000 2.081 235 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 235 R C 1.955 178.233 176.300 -0.037 0.000 1.131 235 R CA 2.046 58.126 56.100 -0.034 0.000 0.960 235 R CB -0.512 29.770 30.300 -0.031 0.000 0.856 235 R HN 0.892 nan 8.270 nan 0.000 0.436 236 E N 0.485 120.667 120.200 -0.030 0.000 2.085 236 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 236 E C 1.723 178.306 176.600 -0.029 0.000 0.994 236 E CA 1.532 57.916 56.400 -0.027 0.000 0.801 236 E CB 0.141 29.828 29.700 -0.022 0.000 0.743 236 E HN 0.316 nan 8.360 nan 0.000 0.453 237 K N -0.507 119.873 120.400 -0.034 0.000 2.097 237 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 237 K C 2.122 178.692 176.600 -0.050 0.000 1.049 237 K CA 1.067 57.331 56.287 -0.038 0.000 0.933 237 K CB -0.241 32.230 32.500 -0.048 0.000 0.717 237 K HN 0.237 nan 8.250 nan 0.000 0.442 238 G N 1.313 110.076 108.800 -0.061 0.000 2.422 238 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 238 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 238 G C 1.288 176.146 174.900 -0.070 0.000 1.146 238 G CA 0.527 45.576 45.100 -0.085 0.000 0.769 238 G HN 0.175 nan 8.290 nan 0.000 0.547 239 E N 0.006 120.175 120.200 -0.052 0.000 2.150 239 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 239 E C 2.465 179.051 176.600 -0.023 0.000 0.985 239 E CA 0.482 56.857 56.400 -0.041 0.000 0.814 239 E CB -0.286 29.392 29.700 -0.036 0.000 0.752 239 E HN 0.410 nan 8.360 nan 0.000 0.466 240 L N 1.021 122.236 121.223 -0.014 0.000 2.005 240 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 240 L C 2.220 179.109 176.870 0.031 0.000 1.072 240 L CA 1.413 56.258 54.840 0.010 0.000 0.744 240 L CB -0.530 41.536 42.059 0.013 0.000 0.895 240 L HN 0.009 nan 8.230 nan 0.000 0.433 241 I N -0.915 119.667 120.570 0.020 0.000 2.163 241 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 241 I C 2.397 178.548 176.117 0.056 0.000 1.085 241 I CA 1.375 62.707 61.300 0.053 0.000 1.347 241 I CB -0.451 37.496 38.000 -0.087 0.000 1.044 241 I HN 0.356 nan 8.210 nan 0.000 0.408 242 L N 0.999 122.221 121.223 -0.002 0.000 2.017 242 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 242 L C 2.439 179.313 176.870 0.008 0.000 1.073 242 L CA 2.031 56.865 54.840 -0.009 0.000 0.745 242 L CB -0.664 41.367 42.059 -0.047 0.000 0.894 242 L HN 0.185 nan 8.230 nan 0.000 0.432 243 E N -0.839 119.367 120.200 0.009 0.000 2.072 243 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 243 E C 2.066 178.689 176.600 0.038 0.000 0.985 243 E CA 1.720 58.128 56.400 0.013 0.000 0.801 243 E CB -0.406 29.300 29.700 0.011 0.000 0.750 243 E HN 0.332 nan 8.360 nan 0.000 0.452 244 V N -0.139 119.817 119.914 0.069 0.000 2.295 244 V HA -0.341 3.778 4.120 -0.001 0.000 0.246 244 V C 2.541 178.711 176.094 0.126 0.000 1.049 244 V CA 1.825 64.189 62.300 0.108 0.000 1.024 244 V CB -0.551 31.359 31.823 0.144 0.000 0.648 244 V HN 0.478 nan 8.190 nan 0.000 0.447 245 C N -0.805 118.573 119.300 0.131 0.000 2.453 245 C HA -0.087 4.373 4.460 -0.001 0.000 0.277 245 C C 2.754 177.718 174.990 -0.044 0.000 1.262 245 C CA 0.815 59.895 59.018 0.102 0.000 1.718 245 C CB -0.757 27.094 27.740 0.185 0.000 2.031 245 C HN 0.435 nan 8.230 nan 0.000 0.480 246 V N 0.601 120.495 119.914 -0.032 0.000 2.295 246 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 246 V C 2.522 178.578 176.094 -0.065 0.000 1.049 246 V CA 2.257 64.515 62.300 -0.070 0.000 1.024 246 V CB -0.827 30.965 31.823 -0.051 0.000 0.648 246 V HN 0.514 nan 8.190 nan 0.000 0.447 247 Q N 0.849 120.638 119.800 -0.019 0.000 2.050 247 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 247 Q C 2.186 178.192 176.000 0.010 0.000 0.980 247 Q CA 2.316 58.119 55.803 0.000 0.000 0.840 247 Q CB -0.992 27.763 28.738 0.027 0.000 0.898 247 Q HN 0.547 nan 8.270 nan 0.000 0.424 248 G N 0.144 108.971 108.800 0.045 0.000 2.402 248 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.216 248 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.216 248 G C 1.445 176.339 174.900 -0.010 0.000 1.162 248 G CA 0.925 46.124 45.100 0.165 0.000 0.777 248 G HN 0.410 nan 8.290 nan 0.000 0.539 249 I N 1.281 121.588 120.570 -0.437 0.000 2.286 249 I HA -0.082 4.087 4.170 -0.001 0.000 0.245 249 I C 3.269 179.255 176.117 -0.219 0.000 1.104 249 I CA 0.815 61.734 61.300 -0.636 0.000 1.397 249 I CB -0.167 37.405 38.000 -0.713 0.000 1.072 249 I HN 0.225 nan 8.210 nan 0.000 0.417 250 A N 0.681 123.421 122.820 -0.133 0.000 1.908 250 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 250 A C 1.951 179.523 177.584 -0.020 0.000 1.181 250 A CA 2.213 54.214 52.037 -0.061 0.000 0.627 250 A CB -0.625 18.347 19.000 -0.047 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.445 251 D N -0.052 120.349 120.400 0.002 0.000 2.117 251 D HA -0.028 4.611 4.640 -0.001 0.000 0.197 251 D C 2.230 178.554 176.300 0.041 0.000 0.987 251 D CA 1.504 55.522 54.000 0.030 0.000 0.829 251 D CB -0.457 40.374 40.800 0.053 0.000 0.961 251 D HN 0.431 nan 8.370 nan 0.000 0.460 252 A N 0.605 123.471 122.820 0.077 0.000 1.898 252 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 252 A C 2.352 179.935 177.584 -0.001 0.000 1.181 252 A CA 0.836 52.926 52.037 0.089 0.000 0.620 252 A CB -0.643 18.515 19.000 0.263 0.000 0.819 252 A HN 0.193 nan 8.150 nan 0.000 0.442 253 I N -1.074 119.494 120.570 -0.004 0.000 2.315 253 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 253 I C 2.693 178.828 176.117 0.030 0.000 1.117 253 I CA 1.111 62.416 61.300 0.010 0.000 1.404 253 I CB -0.289 37.755 38.000 0.074 0.000 1.071 253 I HN 0.252 nan 8.210 nan 0.000 0.419 254 R N 0.496 121.010 120.500 0.025 0.000 2.096 254 R HA -0.220 4.119 4.340 -0.001 0.000 0.235 254 R C 2.206 178.510 176.300 0.006 0.000 1.127 254 R CA 1.514 57.630 56.100 0.028 0.000 0.968 254 R CB -0.234 30.075 30.300 0.016 0.000 0.861 254 R HN 0.283 nan 8.270 nan 0.000 0.440 255 E N 0.909 121.097 120.200 -0.019 0.000 2.047 255 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 255 E C 1.506 178.054 176.600 -0.087 0.000 0.987 255 E CA 1.372 57.749 56.400 -0.038 0.000 0.799 255 E CB 0.129 29.810 29.700 -0.032 0.000 0.752 255 E HN 0.160 nan 8.360 nan 0.000 0.449 256 E N -0.888 119.201 120.200 -0.186 0.000 2.230 256 E HA -0.014 4.335 4.350 -0.001 0.000 0.192 256 E C -0.150 176.198 176.600 -0.420 0.000 0.987 256 E CA 0.426 56.596 56.400 -0.385 0.000 0.841 256 E CB 0.199 29.514 29.700 -0.643 0.000 0.783 256 E HN 0.243 nan 8.360 nan 0.000 0.481 257 F N 1.588 121.525 119.950 -0.022 0.000 2.584 257 F HA 0.293 4.819 4.527 -0.001 0.000 0.328 257 F C -2.216 173.565 175.800 -0.033 0.000 1.407 257 F CA -3.418 54.560 58.000 -0.037 0.000 1.145 257 F CB 0.764 39.734 39.000 -0.048 0.000 1.440 257 F HN -0.222 nan 8.300 nan 0.000 0.580 258 P HA 0.192 nan 4.420 nan 0.000 0.271 258 P C -2.151 175.178 177.300 0.050 0.000 1.218 258 P CA -0.798 62.339 63.100 0.062 0.000 0.780 258 P CB 0.408 32.128 31.700 0.034 0.000 0.901 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.104 63.100 0.007 0.000 0.800 259 P CB 0.000 31.700 31.700 0.000 0.000 0.726