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 1uun_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLDNELSLVD GQDRTLTVQQ WDTFLNGVFP LDRNRLTREW FHSGRAKYIV DATA SEQUENCE AGPGADEFEG TLELGYQIGF PWSLGVGINF SYTTPNILID DGDITRPPFG DATA SEQUENCE LNSVITPNLF PGVSISADLG NGPGIQEVAT FSVDVSGAEG GVAVSNAHGT DATA SEQUENCE VTGAAGGVLL RPFARLIAST GDSVTTYGEP WNMN 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.777 174.900 -0.205 0.000 0.946 1 G CA 0.000 45.156 45.100 0.093 0.000 0.502 2 L N 1.427 122.180 121.223 -0.783 0.000 2.500 2 L HA 0.333 4.672 4.340 -0.000 0.000 0.272 2 L C 0.778 177.381 176.870 -0.444 0.000 1.149 2 L CA 0.313 54.497 54.840 -1.093 0.000 0.897 2 L CB 0.198 41.572 42.059 -1.142 0.000 1.178 2 L HN 0.550 nan 8.230 nan 0.000 0.473 3 D N 3.000 123.228 120.400 -0.286 0.000 2.201 3 D HA 0.031 4.671 4.640 -0.000 0.000 0.209 3 D C -0.097 176.156 176.300 -0.078 0.000 0.961 3 D CA 1.004 54.949 54.000 -0.092 0.000 0.861 3 D CB 0.150 40.975 40.800 0.043 0.000 0.997 3 D HN 0.783 nan 8.370 nan 0.000 0.486 4 N N -0.698 117.946 118.700 -0.093 0.000 3.322 4 N HA 0.332 5.072 4.740 -0.000 0.000 0.233 4 N C -1.583 173.910 175.510 -0.028 0.000 1.399 4 N CA -0.744 52.285 53.050 -0.036 0.000 0.894 4 N CB 2.200 40.707 38.487 0.033 0.000 1.440 4 N HN -0.159 nan 8.380 nan 0.000 0.503 5 E N 0.127 120.329 120.200 0.003 0.000 2.375 5 E HA 0.554 4.904 4.350 -0.000 0.000 0.280 5 E C -2.065 174.558 176.600 0.040 0.000 0.972 5 E CA -0.760 55.652 56.400 0.020 0.000 0.782 5 E CB 1.893 31.589 29.700 -0.006 0.000 1.229 5 E HN 0.554 nan 8.360 nan 0.000 0.439 6 L N 1.746 123.001 121.223 0.053 0.000 2.505 6 L HA 0.529 4.869 4.340 -0.000 0.000 0.259 6 L C -1.319 175.581 176.870 0.051 0.000 0.952 6 L CA -0.473 54.399 54.840 0.053 0.000 0.840 6 L CB 2.448 44.546 42.059 0.066 0.000 1.358 6 L HN 0.562 nan 8.230 nan 0.000 0.409 7 S N 3.092 118.818 115.700 0.042 0.000 2.566 7 S HA 0.813 5.282 4.470 -0.000 0.000 0.298 7 S C -1.269 173.352 174.600 0.035 0.000 1.083 7 S CA -0.531 57.691 58.200 0.037 0.000 0.978 7 S CB 2.502 65.719 63.200 0.029 0.000 1.073 7 S HN 0.423 nan 8.310 nan 0.000 0.491 8 L N 2.129 123.371 121.223 0.032 0.000 2.505 8 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 8 L C -1.421 175.466 176.870 0.028 0.000 0.954 8 L CA -0.504 54.355 54.840 0.032 0.000 0.852 8 L CB 1.662 43.745 42.059 0.039 0.000 1.282 8 L HN 0.463 nan 8.230 nan 0.000 0.403 9 V N 4.869 124.799 119.914 0.026 0.000 2.415 9 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 9 V C 0.205 176.318 176.094 0.031 0.000 1.042 9 V CA -0.388 61.927 62.300 0.026 0.000 1.000 9 V CB 0.175 32.011 31.823 0.022 0.000 1.015 9 V HN 0.884 nan 8.190 nan 0.000 0.478 10 D N 4.573 124.996 120.400 0.038 0.000 2.440 10 D HA 0.198 4.838 4.640 -0.000 0.000 0.269 10 D C 1.499 177.824 176.300 0.042 0.000 1.249 10 D CA 0.012 54.040 54.000 0.047 0.000 1.055 10 D CB 0.821 41.662 40.800 0.067 0.000 1.104 10 D HN 0.380 nan 8.370 nan 0.000 0.561 11 G N -1.694 107.132 108.800 0.043 0.000 2.679 11 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 11 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 11 G C 0.779 175.700 174.900 0.035 0.000 1.137 11 G CA 0.612 45.733 45.100 0.035 0.000 0.787 11 G HN 0.636 nan 8.290 nan 0.000 0.534 12 Q N -0.664 119.162 119.800 0.044 0.000 2.115 12 Q HA 0.248 4.588 4.340 -0.000 0.000 0.249 12 Q C -0.328 175.697 176.000 0.042 0.000 0.830 12 Q CA -0.228 55.600 55.803 0.042 0.000 1.104 12 Q CB 0.308 29.074 28.738 0.046 0.000 1.207 12 Q HN 0.121 nan 8.270 nan 0.000 0.464 13 D N 0.833 121.256 120.400 0.038 0.000 3.068 13 D HA -0.133 4.507 4.640 -0.000 0.000 0.218 13 D C -0.643 175.678 176.300 0.035 0.000 1.145 13 D CA 0.732 54.751 54.000 0.033 0.000 0.896 13 D CB -0.542 40.274 40.800 0.028 0.000 1.105 13 D HN 0.502 nan 8.370 nan 0.000 0.423 14 R N 0.239 120.766 120.500 0.045 0.000 2.410 14 R HA 0.414 4.754 4.340 -0.000 0.000 0.288 14 R C 0.246 176.561 176.300 0.024 0.000 1.051 14 R CA -0.099 56.025 56.100 0.039 0.000 1.021 14 R CB 0.892 31.229 30.300 0.062 0.000 1.032 14 R HN -0.151 nan 8.270 nan 0.000 0.481 15 T N 4.361 118.921 114.554 0.009 0.000 2.749 15 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 15 T C -0.013 174.677 174.700 -0.018 0.000 0.936 15 T CA -0.365 61.738 62.100 0.004 0.000 1.060 15 T CB 0.286 69.157 68.868 0.005 0.000 0.904 15 T HN 0.205 nan 8.240 nan 0.000 0.500 16 L N 3.790 125.007 121.223 -0.010 0.000 2.305 16 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 16 L C 0.285 177.161 176.870 0.010 0.000 1.013 16 L CA -0.690 54.132 54.840 -0.030 0.000 0.819 16 L CB 1.466 43.516 42.059 -0.015 0.000 1.227 16 L HN 0.548 nan 8.230 nan 0.000 0.417 17 T N 2.556 117.124 114.554 0.023 0.000 2.824 17 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 17 T C -0.753 174.010 174.700 0.105 0.000 0.993 17 T CA -0.374 61.760 62.100 0.057 0.000 0.967 17 T CB 2.541 71.439 68.868 0.049 0.000 0.960 17 T HN 0.279 nan 8.240 nan 0.000 0.441 18 V N 4.167 124.149 119.914 0.113 0.000 2.680 18 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 18 V C -1.461 174.723 176.094 0.150 0.000 1.052 18 V CA -0.477 61.914 62.300 0.153 0.000 0.908 18 V CB 1.878 33.777 31.823 0.128 0.000 1.001 18 V HN 0.947 nan 8.190 nan 0.000 0.431 19 Q N 4.692 124.616 119.800 0.207 0.000 2.421 19 Q HA 0.563 4.903 4.340 -0.000 0.000 0.280 19 Q C -1.574 174.591 176.000 0.274 0.000 1.085 19 Q CA -0.739 55.197 55.803 0.220 0.000 0.807 19 Q CB 3.071 32.014 28.738 0.342 0.000 1.405 19 Q HN 0.685 nan 8.270 nan 0.000 0.419 20 Q N 1.047 120.954 119.800 0.177 0.000 2.322 20 Q HA 0.406 4.745 4.340 -0.000 0.000 0.265 20 Q C -1.602 174.506 176.000 0.179 0.000 0.985 20 Q CA -0.382 55.545 55.803 0.207 0.000 0.849 20 Q CB 1.411 30.225 28.738 0.127 0.000 1.274 20 Q HN 0.472 nan 8.270 nan 0.000 0.449 21 W N 1.216 122.570 121.300 0.089 0.000 2.781 21 W HA 0.279 4.939 4.660 0.000 0.000 0.345 21 W C -0.175 176.405 176.519 0.102 0.000 1.085 21 W CA -0.463 56.934 57.345 0.087 0.000 1.198 21 W CB 1.125 30.625 29.460 0.067 0.000 1.423 21 W HN 0.642 nan 8.180 nan 0.000 0.532 22 D N 0.323 120.921 120.400 0.330 0.000 2.751 22 D HA -0.170 4.469 4.640 -0.000 0.000 0.233 22 D C 0.314 176.765 176.300 0.251 0.000 1.149 22 D CA 1.542 55.696 54.000 0.258 0.000 0.682 22 D CB -1.628 39.313 40.800 0.235 0.000 1.068 22 D HN 0.368 nan 8.370 nan 0.000 0.429 23 T N -1.445 113.276 114.554 0.279 0.000 2.851 23 T HA 0.431 4.781 4.350 -0.000 0.000 0.298 23 T C -0.405 174.492 174.700 0.329 0.000 0.977 23 T CA -0.578 61.691 62.100 0.282 0.000 1.126 23 T CB 0.784 69.819 68.868 0.279 0.000 0.916 23 T HN 0.130 nan 8.240 nan 0.000 0.529 24 F N 5.344 125.241 119.950 -0.088 0.000 2.585 24 F HA 0.558 5.085 4.527 -0.000 0.000 0.319 24 F C -1.900 173.567 175.800 -0.555 0.000 1.165 24 F CA -2.056 55.736 58.000 -0.348 0.000 0.949 24 F CB 1.629 40.611 39.000 -0.031 0.000 1.218 24 F HN 0.451 nan 8.300 nan 0.000 0.453 25 L N 5.917 126.186 121.223 -1.591 0.000 2.295 25 L HA 0.345 4.684 4.340 -0.000 0.000 0.281 25 L C -0.484 175.776 176.870 -1.016 0.000 1.018 25 L CA -0.457 53.667 54.840 -1.192 0.000 0.841 25 L CB 0.722 41.968 42.059 -1.356 0.000 1.218 25 L HN 0.612 nan 8.230 nan 0.000 0.424 26 N N 2.400 120.624 118.700 -0.793 0.000 2.589 26 N HA 0.319 5.058 4.740 -0.000 0.000 0.232 26 N C 0.167 175.656 175.510 -0.035 0.000 1.015 26 N CA -0.220 52.507 53.050 -0.540 0.000 0.931 26 N CB 1.276 39.487 38.487 -0.461 0.000 1.150 26 N HN 0.662 nan 8.380 nan 0.000 0.512 27 G N 1.867 110.673 108.800 0.009 0.000 2.378 27 G HA2 0.434 4.394 3.960 -0.000 0.000 0.255 27 G HA3 0.434 4.394 3.960 -0.000 0.000 0.255 27 G C 0.025 175.016 174.900 0.152 0.000 1.270 27 G CA -0.207 44.960 45.100 0.112 0.000 0.876 27 G HN 0.500 nan 8.290 nan 0.000 0.521 28 V N 0.902 120.927 119.914 0.186 0.000 3.074 28 V HA 0.653 4.772 4.120 -0.000 0.000 0.314 28 V C 0.023 176.274 176.094 0.261 0.000 1.117 28 V CA -1.773 60.665 62.300 0.230 0.000 1.014 28 V CB 1.700 33.714 31.823 0.318 0.000 1.057 28 V HN 0.655 nan 8.190 nan 0.000 0.438 29 F N 3.003 123.005 119.950 0.087 0.000 2.578 29 F HA 0.325 4.852 4.527 -0.000 0.000 0.381 29 F C -1.761 174.069 175.800 0.051 0.000 1.069 29 F CA -1.640 56.397 58.000 0.061 0.000 1.231 29 F CB 1.216 40.249 39.000 0.055 0.000 1.086 29 F HN 0.448 nan 8.300 nan 0.000 0.564 30 P HA -0.038 nan 4.420 nan 0.000 0.271 30 P C 0.926 178.189 177.300 -0.061 0.000 1.226 30 P CA -0.018 63.122 63.100 0.068 0.000 0.765 30 P CB 0.790 32.529 31.700 0.064 0.000 0.835 31 L N 2.547 123.751 121.223 -0.031 0.000 2.151 31 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 31 L C 1.263 178.081 176.870 -0.087 0.000 1.084 31 L CA 2.316 57.123 54.840 -0.056 0.000 0.764 31 L CB -0.340 41.702 42.059 -0.029 0.000 0.891 31 L HN 0.484 nan 8.230 nan 0.000 0.435 32 D N -1.127 119.228 120.400 -0.075 0.000 2.340 32 D HA -0.112 4.528 4.640 -0.000 0.000 0.220 32 D C 0.801 177.045 176.300 -0.093 0.000 1.039 32 D CA -0.179 53.779 54.000 -0.070 0.000 0.866 32 D CB -0.201 40.573 40.800 -0.045 0.000 0.913 32 D HN 0.139 nan 8.370 nan 0.000 0.523 33 R N -0.452 119.956 120.500 -0.153 0.000 3.502 33 R HA -0.240 4.099 4.340 -0.000 0.000 0.266 33 R C -0.674 175.585 176.300 -0.070 0.000 1.077 33 R CA 0.912 56.894 56.100 -0.197 0.000 0.718 33 R CB -2.831 27.332 30.300 -0.228 0.000 1.120 33 R HN 0.534 nan 8.270 nan 0.000 0.457 34 N N -0.414 118.271 118.700 -0.025 0.000 2.417 34 N HA 0.264 5.004 4.740 -0.000 0.000 0.274 34 N C 0.705 176.237 175.510 0.036 0.000 0.987 34 N CA -0.820 52.232 53.050 0.003 0.000 0.912 34 N CB 0.732 39.213 38.487 -0.009 0.000 1.177 34 N HN 0.079 nan 8.380 nan 0.000 0.490 35 R N 2.177 122.705 120.500 0.046 0.000 2.241 35 R HA 0.026 4.366 4.340 -0.000 0.000 0.224 35 R C 1.024 177.342 176.300 0.029 0.000 1.101 35 R CA 1.062 57.198 56.100 0.060 0.000 0.995 35 R CB 0.001 30.334 30.300 0.055 0.000 0.870 35 R HN 0.655 nan 8.270 nan 0.000 0.463 36 L N -0.315 120.912 121.223 0.007 0.000 2.591 36 L HA 0.122 4.462 4.340 -0.000 0.000 0.228 36 L C 0.102 176.940 176.870 -0.053 0.000 1.133 36 L CA 0.129 54.954 54.840 -0.026 0.000 0.880 36 L CB 0.077 42.124 42.059 -0.020 0.000 1.033 36 L HN -0.037 nan 8.230 nan 0.000 0.450 37 T N 1.217 115.760 114.554 -0.019 0.000 2.829 37 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 37 T C 0.068 174.776 174.700 0.013 0.000 0.990 37 T CA -0.584 61.503 62.100 -0.022 0.000 1.028 37 T CB 1.685 70.543 68.868 -0.017 0.000 0.951 37 T HN 0.002 nan 8.240 nan 0.000 0.460 38 R N 2.083 122.597 120.500 0.022 0.000 2.740 38 R HA 0.629 4.969 4.340 -0.000 0.000 0.282 38 R C -0.539 175.771 176.300 0.018 0.000 0.969 38 R CA -0.798 55.376 56.100 0.122 0.000 0.918 38 R CB 2.232 32.678 30.300 0.242 0.000 1.175 38 R HN 0.803 nan 8.270 nan 0.000 0.464 39 E N 1.881 122.095 120.200 0.023 0.000 2.343 39 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 39 E C -1.661 174.826 176.600 -0.188 0.000 0.910 39 E CA -0.728 55.461 56.400 -0.351 0.000 0.757 39 E CB 1.671 31.241 29.700 -0.216 0.000 1.218 39 E HN 0.533 nan 8.360 nan 0.000 0.435 40 W N 2.660 123.656 121.300 -0.507 0.000 3.005 40 W HA 0.676 5.336 4.660 -0.000 0.000 0.343 40 W C -2.235 173.814 176.519 -0.785 0.000 1.243 40 W CA -1.064 55.974 57.345 -0.512 0.000 1.186 40 W CB 0.590 29.807 29.460 -0.404 0.000 1.453 40 W HN 0.273 nan 8.180 nan 0.000 0.575 41 F N 1.908 121.916 119.950 0.097 0.000 2.493 41 F HA 0.342 4.868 4.527 -0.000 0.000 0.329 41 F C 0.078 175.917 175.800 0.065 0.000 1.126 41 F CA -1.018 57.025 58.000 0.073 0.000 0.937 41 F CB 1.742 40.770 39.000 0.047 0.000 1.146 41 F HN 0.545 nan 8.300 nan 0.000 0.442 42 H N 2.311 121.483 119.070 0.171 0.000 2.519 42 H HA 0.601 5.157 4.556 -0.000 0.000 0.316 42 H C -0.985 174.403 175.328 0.100 0.000 1.065 42 H CA -0.394 55.684 56.048 0.049 0.000 1.264 42 H CB 0.959 30.796 29.762 0.124 0.000 1.413 42 H HN 0.660 nan 8.280 nan 0.000 0.465 43 S N 2.649 118.410 115.700 0.101 0.000 2.566 43 S HA 0.762 5.232 4.470 -0.000 0.000 0.298 43 S C -0.218 174.373 174.600 -0.015 0.000 1.083 43 S CA -0.221 57.997 58.200 0.031 0.000 0.978 43 S CB 2.032 65.341 63.200 0.181 0.000 1.073 43 S HN 0.997 nan 8.310 nan 0.000 0.491 44 G N 1.274 110.063 108.800 -0.019 0.000 2.313 44 G HA2 0.460 4.419 3.960 -0.000 0.000 0.296 44 G HA3 0.460 4.419 3.960 -0.000 0.000 0.296 44 G C -2.312 172.654 174.900 0.110 0.000 1.356 44 G CA -1.052 44.088 45.100 0.067 0.000 0.833 44 G HN 0.667 nan 8.290 nan 0.000 0.552 45 R N -0.735 119.877 120.500 0.186 0.000 2.686 45 R HA 0.807 5.147 4.340 -0.000 0.000 0.283 45 R C -0.490 175.968 176.300 0.263 0.000 0.978 45 R CA -0.709 55.512 56.100 0.202 0.000 0.897 45 R CB 2.391 32.748 30.300 0.095 0.000 1.192 45 R HN 1.006 nan 8.270 nan 0.000 0.457 46 A N 2.726 125.727 122.820 0.302 0.000 2.318 46 A HA 0.560 4.879 4.320 -0.000 0.000 0.324 46 A C -0.716 177.017 177.584 0.249 0.000 1.170 46 A CA -0.788 51.428 52.037 0.299 0.000 0.810 46 A CB 0.808 20.002 19.000 0.324 0.000 1.198 46 A HN 0.655 nan 8.150 nan 0.000 0.484 47 K N 0.941 121.492 120.400 0.252 0.000 2.340 47 K HA 0.648 4.968 4.320 -0.000 0.000 0.244 47 K C -1.537 175.218 176.600 0.258 0.000 0.973 47 K CA -0.577 55.812 56.287 0.170 0.000 0.828 47 K CB 2.317 34.831 32.500 0.024 0.000 1.226 47 K HN 0.784 nan 8.250 nan 0.000 0.437 48 Y N -1.455 118.880 120.300 0.058 0.000 2.562 48 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 48 Y C -1.321 174.565 175.900 -0.024 0.000 1.045 48 Y CA -1.311 56.801 58.100 0.021 0.000 1.028 48 Y CB 1.166 39.627 38.460 0.002 0.000 1.297 48 Y HN 0.430 nan 8.280 nan 0.000 0.463 49 I N 3.816 124.355 120.570 -0.052 0.000 2.533 49 I HA 0.578 4.748 4.170 -0.000 0.000 0.290 49 I C -1.194 174.884 176.117 -0.064 0.000 1.056 49 I CA -1.204 60.016 61.300 -0.132 0.000 1.057 49 I CB 2.280 40.240 38.000 -0.067 0.000 1.240 49 I HN 0.682 nan 8.210 nan 0.000 0.423 50 V N 5.341 125.190 119.914 -0.108 0.000 2.487 50 V HA 0.952 5.072 4.120 -0.000 0.000 0.298 50 V C -0.518 175.539 176.094 -0.062 0.000 1.028 50 V CA -0.009 62.209 62.300 -0.137 0.000 0.860 50 V CB 1.353 32.956 31.823 -0.366 0.000 0.991 50 V HN 0.879 nan 8.190 nan 0.000 0.427 51 A N 4.728 127.526 122.820 -0.036 0.000 2.350 51 A HA 1.078 5.398 4.320 -0.000 0.000 0.318 51 A C 0.491 178.079 177.584 0.006 0.000 1.132 51 A CA -0.034 51.997 52.037 -0.010 0.000 0.811 51 A CB 1.298 20.294 19.000 -0.007 0.000 1.313 51 A HN 2.765 nan 8.150 nan 0.000 0.454 52 G N -0.009 108.800 108.800 0.015 0.000 2.582 52 G HA2 0.040 4.000 3.960 -0.000 0.000 0.222 52 G HA3 0.040 4.000 3.960 -0.000 0.000 0.222 52 G C -2.919 172.001 174.900 0.033 0.000 1.311 52 G CA -0.401 44.712 45.100 0.023 0.000 0.915 52 G HN 0.963 nan 8.290 nan 0.000 0.528 53 P HA 0.347 nan 4.420 nan 0.000 0.264 53 P C 1.101 178.435 177.300 0.057 0.000 1.193 53 P CA 1.908 65.032 63.100 0.041 0.000 0.763 53 P CB 0.462 32.184 31.700 0.036 0.000 0.810 54 G N 2.972 111.808 108.800 0.058 0.000 2.184 54 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 54 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 54 G C 1.170 176.135 174.900 0.108 0.000 0.975 54 G CA 0.734 45.880 45.100 0.077 0.000 0.642 54 G HN 0.712 nan 8.290 nan 0.000 0.536 55 A N 0.542 123.417 122.820 0.092 0.000 1.929 55 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 55 A C 1.978 179.645 177.584 0.138 0.000 1.211 55 A CA 2.539 54.636 52.037 0.100 0.000 0.657 55 A CB -0.486 18.543 19.000 0.049 0.000 0.827 55 A HN 0.500 nan 8.150 nan 0.000 0.462 56 D N -0.312 120.151 120.400 0.105 0.000 2.312 56 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 56 D C 1.141 177.515 176.300 0.123 0.000 0.964 56 D CA 1.192 55.254 54.000 0.103 0.000 0.877 56 D CB -0.114 40.724 40.800 0.064 0.000 0.924 56 D HN 0.811 nan 8.370 nan 0.000 0.515 57 E N 0.375 120.650 120.200 0.125 0.000 2.496 57 E HA -0.022 4.328 4.350 -0.000 0.000 0.200 57 E C 0.237 176.906 176.600 0.116 0.000 1.016 57 E CA -0.705 55.754 56.400 0.099 0.000 0.962 57 E CB -0.832 28.902 29.700 0.056 0.000 1.071 57 E HN 0.069 nan 8.360 nan 0.000 0.457 58 F N 3.189 123.167 119.950 0.048 0.000 2.608 58 F HA 0.001 4.529 4.527 0.000 0.000 0.380 58 F C 0.256 176.072 175.800 0.027 0.000 1.083 58 F CA 0.275 58.302 58.000 0.045 0.000 1.266 58 F CB 0.513 39.563 39.000 0.084 0.000 1.076 58 F HN -0.136 nan 8.300 nan 0.000 0.574 59 E N 4.426 124.101 120.200 -0.875 0.000 2.222 59 E HA 0.636 4.986 4.350 -0.000 0.000 0.267 59 E C -0.068 175.829 176.600 -1.173 0.000 0.884 59 E CA -0.644 55.321 56.400 -0.724 0.000 0.764 59 E CB 1.811 31.298 29.700 -0.355 0.000 1.169 59 E HN 0.878 nan 8.360 nan 0.000 0.413 60 G N 0.753 109.134 108.800 -0.700 0.000 2.561 60 G HA2 0.439 4.399 3.960 -0.000 0.000 0.310 60 G HA3 0.439 4.399 3.960 -0.000 0.000 0.310 60 G C -1.207 173.599 174.900 -0.156 0.000 1.292 60 G CA -0.379 44.469 45.100 -0.420 0.000 0.811 60 G HN 0.291 nan 8.290 nan 0.000 0.482 61 T N 0.789 115.308 114.554 -0.059 0.000 2.861 61 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 61 T C -0.872 173.851 174.700 0.038 0.000 1.003 61 T CA -0.344 61.754 62.100 -0.003 0.000 0.977 61 T CB 1.398 70.274 68.868 0.013 0.000 0.996 61 T HN 0.391 nan 8.240 nan 0.000 0.448 62 L N 3.430 124.704 121.223 0.084 0.000 2.322 62 L HA 0.583 4.923 4.340 -0.000 0.000 0.281 62 L C -0.418 176.622 176.870 0.283 0.000 1.014 62 L CA -0.571 54.371 54.840 0.171 0.000 0.815 62 L CB 1.381 43.566 42.059 0.211 0.000 1.247 62 L HN 0.740 nan 8.230 nan 0.000 0.421 63 E N 4.408 124.731 120.200 0.205 0.000 2.312 63 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 63 E C -1.546 174.900 176.600 -0.257 0.000 0.894 63 E CA -0.928 55.501 56.400 0.048 0.000 0.773 63 E CB 3.381 33.150 29.700 0.115 0.000 1.241 63 E HN 0.252 nan 8.360 nan 0.000 0.432 64 L N 0.837 121.554 121.223 -0.844 0.000 2.408 64 L HA 0.794 5.133 4.340 -0.000 0.000 0.268 64 L C -0.349 176.009 176.870 -0.853 0.000 0.986 64 L CA 0.047 54.353 54.840 -0.889 0.000 0.820 64 L CB 1.990 43.447 42.059 -1.004 0.000 1.303 64 L HN 0.784 nan 8.230 nan 0.000 0.411 65 G N 1.899 110.043 108.800 -1.092 0.000 2.500 65 G HA2 0.468 4.427 3.960 -0.000 0.000 0.299 65 G HA3 0.468 4.427 3.960 -0.000 0.000 0.299 65 G C -2.113 172.390 174.900 -0.662 0.000 1.242 65 G CA 0.051 44.660 45.100 -0.817 0.000 0.859 65 G HN 0.721 nan 8.290 nan 0.000 0.481 66 Y N -1.618 118.578 120.300 -0.173 0.000 2.581 66 Y HA 0.809 5.359 4.550 -0.000 0.000 0.337 66 Y C -0.571 175.470 175.900 0.234 0.000 1.108 66 Y CA -1.390 56.730 58.100 0.034 0.000 1.033 66 Y CB 1.036 39.363 38.460 -0.221 0.000 1.318 66 Y HN 0.540 nan 8.280 nan 0.000 0.459 67 Q N 2.446 122.474 119.800 0.381 0.000 2.227 67 Q HA 0.631 4.970 4.340 -0.000 0.000 0.245 67 Q C -1.151 174.980 176.000 0.218 0.000 0.926 67 Q CA -0.793 55.149 55.803 0.232 0.000 0.895 67 Q CB 2.567 31.398 28.738 0.155 0.000 1.230 67 Q HN 0.753 nan 8.270 nan 0.000 0.450 68 I N -0.049 120.620 120.570 0.164 0.000 2.545 68 I HA 0.822 4.992 4.170 -0.000 0.000 0.292 68 I C -0.995 175.153 176.117 0.052 0.000 1.040 68 I CA -0.464 60.909 61.300 0.122 0.000 1.068 68 I CB 1.504 39.639 38.000 0.225 0.000 1.251 68 I HN 0.611 nan 8.210 nan 0.000 0.424 69 G N 6.646 115.465 108.800 0.033 0.000 2.682 69 G HA2 0.687 4.647 3.960 -0.000 0.000 0.300 69 G HA3 0.687 4.647 3.960 -0.000 0.000 0.300 69 G C -1.693 173.231 174.900 0.040 0.000 1.391 69 G CA -0.575 44.481 45.100 -0.073 0.000 0.990 69 G HN 0.672 nan 8.290 nan 0.000 0.501 70 F N 0.765 120.703 119.950 -0.020 0.000 2.591 70 F HA 0.710 5.237 4.527 -0.000 0.000 0.309 70 F C -1.948 173.814 175.800 -0.064 0.000 1.098 70 F CA -2.586 55.404 58.000 -0.016 0.000 0.937 70 F CB 1.760 40.779 39.000 0.033 0.000 1.250 70 F HN 0.325 nan 8.300 nan 0.000 0.447 71 P HA 0.003 nan 4.420 nan 0.000 0.217 71 P C -0.840 176.239 177.300 -0.368 0.000 1.151 71 P CA 1.297 64.200 63.100 -0.330 0.000 0.828 71 P CB 0.202 31.599 31.700 -0.505 0.000 0.788 72 W N -0.213 121.216 121.300 0.216 0.000 2.736 72 W HA 0.456 5.116 4.660 -0.000 0.000 0.335 72 W C -0.128 176.575 176.519 0.307 0.000 1.059 72 W CA -0.670 56.788 57.345 0.188 0.000 1.226 72 W CB 0.924 30.456 29.460 0.119 0.000 1.416 72 W HN -0.358 nan 8.180 nan 0.000 0.505 73 S N 2.675 118.651 115.700 0.461 0.000 2.565 73 S HA 0.583 5.053 4.470 -0.000 0.000 0.274 73 S C -0.999 173.754 174.600 0.255 0.000 1.309 73 S CA -0.393 58.019 58.200 0.353 0.000 1.043 73 S CB 0.720 64.075 63.200 0.257 0.000 0.939 73 S HN 0.365 nan 8.310 nan 0.000 0.504 74 L N 2.332 123.654 121.223 0.165 0.000 2.431 74 L HA 0.843 5.183 4.340 -0.000 0.000 0.266 74 L C -0.191 176.717 176.870 0.064 0.000 0.978 74 L CA 0.011 54.906 54.840 0.092 0.000 0.822 74 L CB 1.589 43.684 42.059 0.060 0.000 1.310 74 L HN 0.737 nan 8.230 nan 0.000 0.409 75 G N 2.959 111.787 108.800 0.046 0.000 2.612 75 G HA2 0.683 4.643 3.960 -0.000 0.000 0.298 75 G HA3 0.683 4.643 3.960 -0.000 0.000 0.298 75 G C -2.056 172.858 174.900 0.023 0.000 1.336 75 G CA -0.563 44.559 45.100 0.036 0.000 0.953 75 G HN 0.519 nan 8.290 nan 0.000 0.482 76 V N 0.002 119.928 119.914 0.020 0.000 2.709 76 V HA 0.878 4.998 4.120 -0.000 0.000 0.308 76 V C 0.336 176.441 176.094 0.019 0.000 1.062 76 V CA -0.409 61.900 62.300 0.016 0.000 0.901 76 V CB 2.005 33.835 31.823 0.012 0.000 1.003 76 V HN 1.176 nan 8.190 nan 0.000 0.425 77 G N 3.724 112.536 108.800 0.020 0.000 2.643 77 G HA2 0.796 4.756 3.960 -0.000 0.000 0.305 77 G HA3 0.796 4.756 3.960 -0.000 0.000 0.305 77 G C -1.399 173.518 174.900 0.029 0.000 1.387 77 G CA -0.476 44.639 45.100 0.025 0.000 0.982 77 G HN 0.583 nan 8.290 nan 0.000 0.501 78 I N 1.603 122.195 120.570 0.037 0.000 2.447 78 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 78 I C -0.584 175.573 176.117 0.068 0.000 1.023 78 I CA -0.790 60.539 61.300 0.049 0.000 1.083 78 I CB 2.350 40.379 38.000 0.049 0.000 1.245 78 I HN 0.446 nan 8.210 nan 0.000 0.434 79 N N 5.578 124.322 118.700 0.073 0.000 2.400 79 N HA 0.449 5.189 4.740 -0.000 0.000 0.288 79 N C -1.398 174.197 175.510 0.142 0.000 1.024 79 N CA -0.412 52.694 53.050 0.092 0.000 0.894 79 N CB 1.198 39.716 38.487 0.052 0.000 1.173 79 N HN 0.411 nan 8.380 nan 0.000 0.487 80 F N 3.480 123.450 119.950 0.033 0.000 2.427 80 F HA 0.596 5.123 4.527 -0.000 0.000 0.346 80 F C -0.457 175.379 175.800 0.060 0.000 1.120 80 F CA -0.342 57.686 58.000 0.046 0.000 1.033 80 F CB 0.876 39.900 39.000 0.041 0.000 1.126 80 F HN 0.512 nan 8.300 nan 0.000 0.462 81 S N 5.590 120.921 115.700 -0.614 0.000 2.546 81 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 81 S C -1.830 172.493 174.600 -0.462 0.000 1.121 81 S CA -0.669 57.282 58.200 -0.414 0.000 0.887 81 S CB 1.831 64.942 63.200 -0.147 0.000 1.094 81 S HN 0.843 nan 8.310 nan 0.000 0.474 82 Y N 0.611 120.717 120.300 -0.322 0.000 2.513 82 Y HA 0.635 5.185 4.550 -0.000 0.000 0.340 82 Y C -1.340 174.514 175.900 -0.077 0.000 1.055 82 Y CA -0.232 57.754 58.100 -0.189 0.000 1.020 82 Y CB 2.246 40.639 38.460 -0.113 0.000 1.301 82 Y HN 0.882 nan 8.280 nan 0.000 0.453 83 T N 4.197 118.191 114.554 -0.933 0.000 2.841 83 T HA 0.241 4.591 4.350 -0.000 0.000 0.285 83 T C -0.536 173.560 174.700 -1.006 0.000 0.991 83 T CA -0.614 61.079 62.100 -0.678 0.000 0.966 83 T CB 1.435 70.083 68.868 -0.367 0.000 0.962 83 T HN 0.706 nan 8.240 nan 0.000 0.438 84 T N 5.379 119.613 114.554 -0.534 0.000 2.946 84 T HA 0.156 4.506 4.350 -0.000 0.000 0.312 84 T C -2.074 172.510 174.700 -0.192 0.000 1.066 84 T CA -0.451 61.513 62.100 -0.226 0.000 1.138 84 T CB 0.093 68.939 68.868 -0.036 0.000 1.014 84 T HN 0.301 nan 8.240 nan 0.000 0.544 85 P HA 0.247 nan 4.420 nan 0.000 0.266 85 P C -0.170 177.087 177.300 -0.072 0.000 1.195 85 P CA -0.118 62.928 63.100 -0.091 0.000 0.768 85 P CB 0.481 32.153 31.700 -0.046 0.000 0.838 86 N N 1.157 119.813 118.700 -0.073 0.000 2.934 86 N HA 0.583 5.323 4.740 -0.000 0.000 0.253 86 N C -1.495 173.988 175.510 -0.045 0.000 1.466 86 N CA -0.512 52.506 53.050 -0.054 0.000 0.858 86 N CB 1.738 40.190 38.487 -0.058 0.000 1.459 86 N HN 0.322 nan 8.380 nan 0.000 0.532 87 I N -1.092 119.459 120.570 -0.032 0.000 2.722 87 I HA 0.614 4.784 4.170 -0.000 0.000 0.295 87 I C -1.301 174.805 176.117 -0.018 0.000 1.161 87 I CA -1.103 60.183 61.300 -0.024 0.000 1.032 87 I CB 1.929 39.920 38.000 -0.015 0.000 1.244 87 I HN 0.319 nan 8.210 nan 0.000 0.421 88 L N 3.583 124.797 121.223 -0.016 0.000 2.354 88 L HA 0.739 5.079 4.340 -0.000 0.000 0.269 88 L C -0.913 175.955 176.870 -0.003 0.000 1.005 88 L CA -0.738 54.096 54.840 -0.010 0.000 0.819 88 L CB 1.584 43.636 42.059 -0.013 0.000 1.311 88 L HN 0.592 nan 8.230 nan 0.000 0.423 89 I N 1.801 122.373 120.570 0.003 0.000 2.371 89 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 89 I C -0.671 175.449 176.117 0.005 0.000 1.028 89 I CA 0.299 61.605 61.300 0.009 0.000 1.345 89 I CB 1.109 39.121 38.000 0.020 0.000 1.407 89 I HN 0.729 nan 8.210 nan 0.000 0.501 90 D N 5.967 126.369 120.400 0.004 0.000 2.481 90 D HA 0.206 4.846 4.640 -0.000 0.000 0.246 90 D C -0.637 175.664 176.300 0.002 0.000 1.109 90 D CA -0.176 53.825 54.000 0.001 0.000 0.845 90 D CB 0.746 41.545 40.800 -0.002 0.000 1.160 90 D HN 0.416 nan 8.370 nan 0.000 0.534 91 D N 2.414 122.816 120.400 0.003 0.000 2.723 91 D HA -0.120 4.520 4.640 -0.000 0.000 0.236 91 D C 0.124 176.425 176.300 0.003 0.000 1.138 91 D CA 1.227 55.228 54.000 0.002 0.000 0.676 91 D CB -1.073 39.727 40.800 -0.000 0.000 1.069 91 D HN 0.454 nan 8.370 nan 0.000 0.430 92 G N -0.092 108.713 108.800 0.008 0.000 2.412 92 G HA2 0.431 4.390 3.960 -0.000 0.000 0.318 92 G HA3 0.431 4.390 3.960 -0.000 0.000 0.318 92 G C -0.646 174.263 174.900 0.015 0.000 1.146 92 G CA -0.440 44.667 45.100 0.011 0.000 0.882 92 G HN 0.033 nan 8.290 nan 0.000 0.501 93 D N 1.100 121.505 120.400 0.007 0.000 2.396 93 D HA 0.143 4.783 4.640 -0.000 0.000 0.225 93 D C 1.362 177.683 176.300 0.035 0.000 1.121 93 D CA -0.644 53.359 54.000 0.005 0.000 0.853 93 D CB 0.933 41.717 40.800 -0.028 0.000 1.043 93 D HN 0.331 nan 8.370 nan 0.000 0.500 94 I N 1.113 121.731 120.570 0.081 0.000 3.861 94 I HA 0.131 4.301 4.170 -0.000 0.000 0.329 94 I C 1.193 177.464 176.117 0.257 0.000 1.321 94 I CA -0.130 61.284 61.300 0.189 0.000 1.126 94 I CB 0.039 38.125 38.000 0.144 0.000 1.018 94 I HN 0.180 nan 8.210 nan 0.000 0.407 95 T N -0.733 113.900 114.554 0.132 0.000 3.081 95 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 95 T C 0.779 175.537 174.700 0.096 0.000 1.100 95 T CA -0.202 61.972 62.100 0.124 0.000 1.038 95 T CB -0.064 68.835 68.868 0.052 0.000 0.962 95 T HN 0.701 nan 8.240 nan 0.000 0.516 96 R N -0.766 119.656 120.500 -0.130 0.000 2.690 96 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 96 R C -3.620 172.025 176.300 -1.092 0.000 1.037 96 R CA -2.107 53.734 56.100 -0.433 0.000 0.877 96 R CB -0.136 30.039 30.300 -0.208 0.000 1.255 96 R HN -0.161 nan 8.270 nan 0.000 0.467 97 P HA 0.052 nan 4.420 nan 0.000 0.266 97 P C -2.053 174.959 177.300 -0.480 0.000 1.193 97 P CA -0.741 61.788 63.100 -0.951 0.000 0.770 97 P CB 0.184 31.640 31.700 -0.406 0.000 0.836 98 P HA 0.272 nan 4.420 nan 0.000 0.227 98 P C -0.546 176.717 177.300 -0.062 0.000 1.801 98 P CA -0.606 62.376 63.100 -0.197 0.000 0.971 98 P CB -0.622 31.051 31.700 -0.046 0.000 1.653 99 F N -0.631 119.317 119.950 -0.004 0.000 3.093 99 F HA -0.213 4.314 4.527 -0.000 0.000 0.287 99 F C 1.489 177.286 175.800 -0.005 0.000 0.882 99 F CA 0.886 58.883 58.000 -0.004 0.000 1.063 99 F CB -2.426 36.572 39.000 -0.004 0.000 1.097 99 F HN 0.381 nan 8.300 nan 0.000 0.604 100 G N -0.702 108.138 108.800 0.066 0.000 2.175 100 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.244 100 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.244 100 G C 0.705 175.628 174.900 0.040 0.000 0.982 100 G CA 0.106 45.234 45.100 0.047 0.000 0.641 100 G HN 0.507 nan 8.290 nan 0.000 0.527 101 L N 1.051 122.305 121.223 0.053 0.000 2.622 101 L HA 0.096 4.436 4.340 -0.000 0.000 0.233 101 L C 2.234 179.114 176.870 0.016 0.000 1.156 101 L CA 1.289 56.152 54.840 0.039 0.000 0.866 101 L CB -0.478 41.614 42.059 0.056 0.000 0.980 101 L HN 0.665 nan 8.230 nan 0.000 0.448 102 N N -2.151 116.552 118.700 0.004 0.000 2.398 102 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 102 N C 0.587 176.095 175.510 -0.004 0.000 1.122 102 N CA -0.101 52.946 53.050 -0.005 0.000 0.866 102 N CB 0.371 38.847 38.487 -0.018 0.000 0.970 102 N HN -0.012 nan 8.380 nan 0.000 0.462 103 S N 1.009 116.709 115.700 0.001 0.000 2.386 103 S HA 0.243 4.713 4.470 -0.000 0.000 0.152 103 S C -0.756 173.845 174.600 0.002 0.000 1.511 103 S CA -0.774 57.426 58.200 -0.000 0.000 1.246 103 S CB 0.182 63.381 63.200 -0.001 0.000 1.338 103 S HN 0.239 nan 8.310 nan 0.000 0.409 104 V N 1.644 121.558 119.914 -0.000 0.000 2.881 104 V HA 0.765 4.885 4.120 -0.000 0.000 0.316 104 V C -0.425 175.664 176.094 -0.008 0.000 1.070 104 V CA -0.895 61.403 62.300 -0.003 0.000 0.976 104 V CB 1.681 33.502 31.823 -0.003 0.000 1.038 104 V HN 0.572 nan 8.190 nan 0.000 0.446 105 I N 2.841 123.404 120.570 -0.012 0.000 2.474 105 I HA 0.615 4.785 4.170 -0.000 0.000 0.294 105 I C 0.391 176.492 176.117 -0.026 0.000 1.005 105 I CA -0.278 61.011 61.300 -0.017 0.000 1.113 105 I CB 2.291 40.282 38.000 -0.016 0.000 1.289 105 I HN 1.019 nan 8.210 nan 0.000 0.436 106 T N 2.819 117.353 114.554 -0.034 0.000 2.949 106 T HA 0.682 5.032 4.350 -0.000 0.000 0.287 106 T C -2.413 172.251 174.700 -0.060 0.000 1.034 106 T CA -1.613 60.457 62.100 -0.050 0.000 1.018 106 T CB 1.652 70.486 68.868 -0.058 0.000 1.135 106 T HN 0.303 nan 8.240 nan 0.000 0.532 107 P HA 0.297 nan 4.420 nan 0.000 0.277 107 P C -0.435 176.802 177.300 -0.105 0.000 1.271 107 P CA -0.769 62.270 63.100 -0.102 0.000 0.795 107 P CB 0.332 31.944 31.700 -0.147 0.000 1.101 108 N N 0.303 118.944 118.700 -0.099 0.000 2.357 108 N HA -0.030 4.710 4.740 -0.000 0.000 0.257 108 N C 1.225 176.665 175.510 -0.117 0.000 1.250 108 N CA 0.255 53.264 53.050 -0.068 0.000 0.862 108 N CB 0.370 38.836 38.487 -0.034 0.000 1.066 108 N HN 0.360 nan 8.380 nan 0.000 0.468 109 L N 1.780 122.931 121.223 -0.120 0.000 2.341 109 L HA 0.134 4.474 4.340 -0.000 0.000 0.214 109 L C 0.294 176.933 176.870 -0.385 0.000 1.115 109 L CA 0.676 55.334 54.840 -0.303 0.000 0.820 109 L CB -0.028 41.762 42.059 -0.448 0.000 0.944 109 L HN 0.365 nan 8.230 nan 0.000 0.452 110 F N -0.130 119.882 119.950 0.103 0.000 2.483 110 F HA 0.437 4.963 4.527 -0.000 0.000 0.329 110 F C -1.799 174.126 175.800 0.210 0.000 1.064 110 F CA -2.679 55.412 58.000 0.152 0.000 0.986 110 F CB 0.362 39.404 39.000 0.070 0.000 1.218 110 F HN -0.273 nan 8.300 nan 0.000 0.484 111 P HA 0.293 nan 4.420 nan 0.000 0.269 111 P C -0.641 176.679 177.300 0.033 0.000 1.215 111 P CA -0.144 63.053 63.100 0.161 0.000 0.780 111 P CB 0.870 32.632 31.700 0.103 0.000 0.898 112 G N -0.053 108.634 108.800 -0.188 0.000 2.696 112 G HA2 0.542 4.501 3.960 -0.000 0.000 0.295 112 G HA3 0.542 4.501 3.960 -0.000 0.000 0.295 112 G C -1.767 173.056 174.900 -0.127 0.000 1.398 112 G CA -0.475 44.567 45.100 -0.096 0.000 0.920 112 G HN 0.376 nan 8.290 nan 0.000 0.492 113 V N 0.827 120.745 119.914 0.006 0.000 2.604 113 V HA 0.818 4.938 4.120 -0.000 0.000 0.305 113 V C 0.003 176.118 176.094 0.035 0.000 1.043 113 V CA -0.639 61.700 62.300 0.064 0.000 0.888 113 V CB 1.874 33.780 31.823 0.138 0.000 0.995 113 V HN 1.198 nan 8.190 nan 0.000 0.429 114 S N 4.982 120.704 115.700 0.036 0.000 2.536 114 S HA 0.785 5.255 4.470 -0.000 0.000 0.287 114 S C -0.999 173.619 174.600 0.030 0.000 1.101 114 S CA -0.643 57.572 58.200 0.025 0.000 0.950 114 S CB 2.004 65.211 63.200 0.012 0.000 1.056 114 S HN 0.777 nan 8.310 nan 0.000 0.481 115 I N 1.638 122.222 120.570 0.022 0.000 2.530 115 I HA 0.720 4.890 4.170 -0.000 0.000 0.297 115 I C -0.988 175.137 176.117 0.013 0.000 1.011 115 I CA -0.386 60.926 61.300 0.020 0.000 1.107 115 I CB 2.080 40.092 38.000 0.018 0.000 1.285 115 I HN 0.787 nan 8.210 nan 0.000 0.436 116 S N 5.774 121.481 115.700 0.013 0.000 2.733 116 S HA 0.793 5.262 4.470 -0.000 0.000 0.294 116 S C -0.917 173.687 174.600 0.006 0.000 1.149 116 S CA -0.420 57.784 58.200 0.008 0.000 1.034 116 S CB 1.211 64.418 63.200 0.011 0.000 1.015 116 S HN 0.776 nan 8.310 nan 0.000 0.486 117 A N 3.918 126.737 122.820 -0.002 0.000 2.331 117 A HA 0.740 5.060 4.320 -0.000 0.000 0.320 117 A C -1.074 176.504 177.584 -0.010 0.000 1.138 117 A CA -0.657 51.377 52.037 -0.006 0.000 0.790 117 A CB 0.827 19.817 19.000 -0.016 0.000 1.206 117 A HN 0.733 nan 8.150 nan 0.000 0.470 118 D N 1.927 122.327 120.400 0.001 0.000 2.391 118 D HA 0.450 5.089 4.640 -0.000 0.000 0.245 118 D C -1.383 174.925 176.300 0.013 0.000 1.069 118 D CA -0.067 53.938 54.000 0.008 0.000 0.831 118 D CB 2.265 43.081 40.800 0.027 0.000 1.204 118 D HN 0.352 nan 8.370 nan 0.000 0.503 119 L N 1.891 123.109 121.223 -0.008 0.000 2.333 119 L HA 0.698 5.038 4.340 -0.000 0.000 0.280 119 L C -0.146 176.783 176.870 0.099 0.000 1.004 119 L CA -0.125 54.711 54.840 -0.006 0.000 0.820 119 L CB 1.787 43.718 42.059 -0.214 0.000 1.247 119 L HN 0.442 nan 8.230 nan 0.000 0.416 120 G N 3.149 112.099 108.800 0.250 0.000 2.642 120 G HA2 0.284 4.244 3.960 -0.000 0.000 0.293 120 G HA3 0.284 4.244 3.960 -0.000 0.000 0.293 120 G C -1.229 173.926 174.900 0.426 0.000 1.341 120 G CA -0.984 44.301 45.100 0.309 0.000 0.916 120 G HN 0.748 nan 8.290 nan 0.000 0.474 121 N N 0.371 119.235 118.700 0.273 0.000 2.353 121 N HA 0.149 4.889 4.740 -0.000 0.000 0.248 121 N C 0.710 176.239 175.510 0.032 0.000 1.240 121 N CA 0.434 53.508 53.050 0.041 0.000 0.862 121 N CB 0.870 39.328 38.487 -0.048 0.000 1.086 121 N HN 0.632 nan 8.380 nan 0.000 0.453 122 G N 0.732 109.488 108.800 -0.073 0.000 2.651 122 G HA2 0.196 4.156 3.960 -0.000 0.000 0.260 122 G HA3 0.196 4.156 3.960 -0.000 0.000 0.260 122 G C -1.025 173.783 174.900 -0.154 0.000 1.216 122 G CA -0.955 44.089 45.100 -0.093 0.000 0.913 122 G HN 0.605 nan 8.290 nan 0.000 0.535 123 P HA 0.155 nan 4.420 nan 0.000 0.242 123 P C 1.041 178.232 177.300 -0.181 0.000 1.197 123 P CA 1.073 64.084 63.100 -0.147 0.000 0.765 123 P CB -0.083 31.562 31.700 -0.092 0.000 0.936 124 G N 0.716 109.364 108.800 -0.253 0.000 2.545 124 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 124 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 124 G C -0.860 173.908 174.900 -0.220 0.000 1.314 124 G CA -0.546 44.431 45.100 -0.206 0.000 0.906 124 G HN 0.188 nan 8.290 nan 0.000 0.563 125 I N 0.921 121.404 120.570 -0.145 0.000 2.321 125 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 125 I C 0.388 176.466 176.117 -0.064 0.000 0.998 125 I CA -0.352 60.883 61.300 -0.108 0.000 1.227 125 I CB 1.663 39.610 38.000 -0.088 0.000 1.368 125 I HN 0.564 nan 8.210 nan 0.000 0.466 126 Q N 4.590 124.372 119.800 -0.029 0.000 2.301 126 Q HA 0.408 4.748 4.340 -0.000 0.000 0.267 126 Q C -0.945 175.076 176.000 0.034 0.000 1.035 126 Q CA -0.606 55.202 55.803 0.007 0.000 0.856 126 Q CB 2.227 30.988 28.738 0.039 0.000 1.337 126 Q HN 0.539 nan 8.270 nan 0.000 0.450 127 E N 1.449 121.661 120.200 0.020 0.000 2.176 127 E HA 0.477 4.827 4.350 -0.000 0.000 0.267 127 E C -1.485 175.110 176.600 -0.008 0.000 0.893 127 E CA -0.661 55.755 56.400 0.027 0.000 0.761 127 E CB 1.305 31.005 29.700 -0.001 0.000 1.133 127 E HN 0.374 nan 8.360 nan 0.000 0.409 128 V N 2.856 122.698 119.914 -0.120 0.000 2.435 128 V HA 0.567 4.687 4.120 -0.000 0.000 0.290 128 V C -0.152 175.802 176.094 -0.234 0.000 1.030 128 V CA -0.725 61.427 62.300 -0.245 0.000 0.881 128 V CB 1.460 33.004 31.823 -0.465 0.000 0.983 128 V HN 0.787 nan 8.190 nan 0.000 0.445 129 A N 2.957 125.712 122.820 -0.108 0.000 2.280 129 A HA 0.496 4.816 4.320 -0.000 0.000 0.320 129 A C 1.114 178.628 177.584 -0.117 0.000 1.366 129 A CA -0.266 51.718 52.037 -0.090 0.000 0.938 129 A CB 0.448 19.458 19.000 0.017 0.000 1.157 129 A HN 0.862 nan 8.150 nan 0.000 0.536 130 T N 1.871 116.311 114.554 -0.190 0.000 2.720 130 T HA 0.030 4.380 4.350 -0.000 0.000 0.268 130 T C 0.324 175.028 174.700 0.006 0.000 1.037 130 T CA 2.216 64.276 62.100 -0.066 0.000 1.144 130 T CB -0.601 68.246 68.868 -0.034 0.000 0.864 130 T HN 0.848 nan 8.240 nan 0.000 0.444 131 F N -1.371 118.580 119.950 0.001 0.000 2.668 131 F HA 0.738 5.265 4.527 -0.000 0.000 0.309 131 F C -0.840 174.970 175.800 0.017 0.000 1.117 131 F CA -1.370 56.635 58.000 0.009 0.000 0.951 131 F CB 1.811 40.814 39.000 0.005 0.000 1.323 131 F HN -0.249 nan 8.300 nan 0.000 0.451 132 S N 2.306 118.220 115.700 0.356 0.000 2.680 132 S HA 0.693 5.163 4.470 -0.000 0.000 0.262 132 S C -1.531 173.184 174.600 0.192 0.000 1.138 132 S CA -0.293 58.056 58.200 0.249 0.000 1.072 132 S CB 0.904 64.182 63.200 0.131 0.000 1.097 132 S HN 1.590 nan 8.310 nan 0.000 0.468 133 V N 1.108 121.132 119.914 0.182 0.000 3.049 133 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 133 V C -1.001 175.119 176.094 0.044 0.000 1.148 133 V CA -1.142 61.206 62.300 0.079 0.000 0.990 133 V CB 1.841 33.669 31.823 0.010 0.000 1.039 133 V HN 0.590 nan 8.190 nan 0.000 0.430 134 D N 2.350 122.756 120.400 0.011 0.000 2.390 134 D HA 0.512 5.152 4.640 -0.000 0.000 0.249 134 D C 0.175 176.471 176.300 -0.006 0.000 1.144 134 D CA 0.403 54.396 54.000 -0.012 0.000 0.880 134 D CB 1.593 42.380 40.800 -0.021 0.000 1.182 134 D HN 1.024 nan 8.370 nan 0.000 0.451 135 V N -0.552 119.351 119.914 -0.019 0.000 2.914 135 V HA 0.896 5.015 4.120 -0.000 0.000 0.314 135 V C -0.249 175.869 176.094 0.040 0.000 1.084 135 V CA -0.898 61.423 62.300 0.036 0.000 0.963 135 V CB 1.988 33.826 31.823 0.025 0.000 1.025 135 V HN 0.572 nan 8.190 nan 0.000 0.432 136 S N 0.590 116.373 115.700 0.138 0.000 2.595 136 S HA 1.014 5.484 4.470 -0.000 0.000 0.281 136 S C 0.126 174.897 174.600 0.285 0.000 1.117 136 S CA -0.171 58.126 58.200 0.163 0.000 0.873 136 S CB 1.198 64.432 63.200 0.058 0.000 1.108 136 S HN 2.889 nan 8.310 nan 0.000 0.477 137 G N 0.343 109.329 108.800 0.310 0.000 2.757 137 G HA2 0.322 4.282 3.960 -0.000 0.000 0.638 137 G HA3 0.322 4.282 3.960 -0.000 0.000 0.638 137 G C 0.634 175.742 174.900 0.346 0.000 1.344 137 G CA -0.219 45.043 45.100 0.271 0.000 0.855 137 G HN 1.852 nan 8.290 nan 0.000 0.537 138 A N -0.474 122.443 122.820 0.162 0.000 2.119 138 A HA 0.442 4.762 4.320 -0.000 0.000 0.217 138 A C 0.980 178.480 177.584 -0.139 0.000 1.153 138 A CA 2.232 54.305 52.037 0.060 0.000 0.692 138 A CB -0.173 18.836 19.000 0.014 0.000 0.799 138 A HN 0.809 nan 8.150 nan 0.000 0.458 139 E N -2.391 117.644 120.200 -0.274 0.000 2.390 139 E HA 0.557 4.907 4.350 -0.000 0.000 0.277 139 E C -0.399 175.823 176.600 -0.631 0.000 0.939 139 E CA -0.361 55.671 56.400 -0.614 0.000 0.769 139 E CB 2.044 31.554 29.700 -0.316 0.000 1.251 139 E HN 0.360 nan 8.360 nan 0.000 0.450 140 G N -0.895 107.417 108.800 -0.813 0.000 2.320 140 G HA2 0.508 4.467 3.960 -0.000 0.000 0.296 140 G HA3 0.508 4.467 3.960 -0.000 0.000 0.296 140 G C -0.203 174.599 174.900 -0.162 0.000 1.306 140 G CA 0.049 44.971 45.100 -0.296 0.000 0.836 140 G HN 0.721 nan 8.290 nan 0.000 0.517 141 G N -2.171 106.641 108.800 0.020 0.000 4.276 141 G HA2 0.528 4.488 3.960 -0.000 0.000 0.178 141 G HA3 0.528 4.488 3.960 -0.000 0.000 0.178 141 G C -0.259 174.626 174.900 -0.025 0.000 0.785 141 G CA 1.318 46.436 45.100 0.030 0.000 0.853 141 G HN 2.073 nan 8.290 nan 0.000 0.428 142 V N 0.333 120.238 119.914 -0.015 0.000 2.760 142 V HA 0.921 5.041 4.120 -0.000 0.000 0.309 142 V C -1.158 174.893 176.094 -0.072 0.000 1.077 142 V CA 0.080 62.277 62.300 -0.172 0.000 0.910 142 V CB 1.600 33.124 31.823 -0.499 0.000 1.008 142 V HN 1.238 nan 8.190 nan 0.000 0.424 143 A N 4.790 127.539 122.820 -0.118 0.000 2.401 143 A HA 0.964 5.284 4.320 -0.000 0.000 0.310 143 A C -1.116 176.499 177.584 0.053 0.000 1.075 143 A CA -0.417 51.636 52.037 0.027 0.000 0.746 143 A CB 2.108 21.101 19.000 -0.011 0.000 1.277 143 A HN 1.993 nan 8.150 nan 0.000 0.425 144 V N 0.982 120.973 119.914 0.129 0.000 2.808 144 V HA 0.786 4.906 4.120 -0.000 0.000 0.308 144 V C -0.705 175.424 176.094 0.057 0.000 1.099 144 V CA -0.022 62.344 62.300 0.110 0.000 0.920 144 V CB 2.207 34.144 31.823 0.190 0.000 1.014 144 V HN 1.299 nan 8.190 nan 0.000 0.425 145 S N 5.275 121.013 115.700 0.062 0.000 2.605 145 S HA 0.575 5.044 4.470 -0.000 0.000 0.308 145 S C 0.084 174.740 174.600 0.093 0.000 1.113 145 S CA -0.158 58.085 58.200 0.071 0.000 1.049 145 S CB 0.642 63.874 63.200 0.054 0.000 1.001 145 S HN 1.132 nan 8.310 nan 0.000 0.480 146 N N 1.419 120.200 118.700 0.133 0.000 2.776 146 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 146 N C -0.208 175.486 175.510 0.306 0.000 1.111 146 N CA 0.927 54.090 53.050 0.188 0.000 0.711 146 N CB -1.504 37.005 38.487 0.037 0.000 1.065 146 N HN 0.886 nan 8.380 nan 0.000 0.556 147 A N 0.125 123.106 122.820 0.268 0.000 2.462 147 A HA 0.373 4.693 4.320 -0.000 0.000 0.243 147 A C 0.354 178.135 177.584 0.329 0.000 1.076 147 A CA 0.066 52.269 52.037 0.277 0.000 0.773 147 A CB 0.232 19.364 19.000 0.220 0.000 1.010 147 A HN 0.490 nan 8.150 nan 0.000 0.493 148 H N 0.257 119.394 119.070 0.113 0.000 2.467 148 H HA 0.617 5.172 4.556 -0.000 0.000 0.331 148 H C 0.195 175.365 175.328 -0.263 0.000 1.120 148 H CA 0.509 56.455 56.048 -0.171 0.000 1.270 148 H CB 1.348 31.039 29.762 -0.119 0.000 1.466 148 H HN 0.830 nan 8.280 nan 0.000 0.504 149 G N 2.003 110.012 108.800 -1.318 0.000 2.706 149 G HA2 0.494 4.454 3.960 -0.000 0.000 0.297 149 G HA3 0.494 4.454 3.960 -0.000 0.000 0.297 149 G C -1.373 172.169 174.900 -2.264 0.000 1.403 149 G CA -0.475 43.819 45.100 -1.343 0.000 0.954 149 G HN 0.747 nan 8.290 nan 0.000 0.500 150 T N -1.206 112.485 114.554 -1.439 0.000 2.840 150 T HA 0.682 5.032 4.350 -0.000 0.000 0.317 150 T C -1.867 172.599 174.700 -0.391 0.000 1.401 150 T CA -0.363 61.076 62.100 -1.101 0.000 1.028 150 T CB 1.964 70.446 68.868 -0.644 0.000 1.317 150 T HN 1.359 nan 8.240 nan 0.000 0.495 151 V N 1.907 121.736 119.914 -0.141 0.000 3.048 151 V HA 0.852 4.972 4.120 -0.000 0.000 0.303 151 V C -0.739 175.333 176.094 -0.036 0.000 1.214 151 V CA -0.059 62.265 62.300 0.040 0.000 0.984 151 V CB 2.392 34.357 31.823 0.237 0.000 1.054 151 V HN 1.116 nan 8.190 nan 0.000 0.430 152 T N 2.696 117.229 114.554 -0.035 0.000 2.865 152 T HA 0.674 5.024 4.350 -0.000 0.000 0.294 152 T C 0.447 175.111 174.700 -0.060 0.000 1.119 152 T CA 0.666 62.729 62.100 -0.061 0.000 1.007 152 T CB 1.399 70.250 68.868 -0.029 0.000 1.225 152 T HN 2.446 nan 8.240 nan 0.000 0.515 153 G N 0.726 109.494 108.800 -0.055 0.000 2.160 153 G HA2 0.127 4.087 3.960 -0.000 0.000 0.244 153 G HA3 0.127 4.087 3.960 -0.000 0.000 0.244 153 G C 0.084 174.948 174.900 -0.060 0.000 1.022 153 G CA 0.232 45.326 45.100 -0.009 0.000 0.741 153 G HN 1.132 nan 8.290 nan 0.000 0.508 154 A N -0.759 121.909 122.820 -0.254 0.000 2.337 154 A HA 1.113 5.433 4.320 -0.000 0.000 0.329 154 A C 0.250 177.731 177.584 -0.171 0.000 1.146 154 A CA 0.440 52.154 52.037 -0.538 0.000 0.800 154 A CB 1.836 20.009 19.000 -1.379 0.000 1.220 154 A HN 2.167 nan 8.150 nan 0.000 0.472 155 A N 0.106 122.954 122.820 0.047 0.000 2.572 155 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 155 A C 0.570 178.341 177.584 0.313 0.000 1.072 155 A CA 0.051 52.183 52.037 0.158 0.000 0.691 155 A CB 0.854 19.953 19.000 0.165 0.000 1.291 155 A HN 2.707 nan 8.150 nan 0.000 0.404 156 G N -0.318 108.633 108.800 0.252 0.000 2.141 156 G HA2 0.473 4.433 3.960 -0.000 0.000 0.242 156 G HA3 0.473 4.433 3.960 -0.000 0.000 0.242 156 G C 1.540 176.549 174.900 0.182 0.000 0.982 156 G CA 0.802 46.073 45.100 0.286 0.000 0.662 156 G HN 3.149 nan 8.290 nan 0.000 0.527 157 G N -2.240 106.641 108.800 0.134 0.000 3.209 157 G HA2 0.307 4.267 3.960 -0.000 0.000 0.686 157 G HA3 0.307 4.267 3.960 -0.000 0.000 0.686 157 G C -0.522 174.448 174.900 0.116 0.000 1.065 157 G CA -0.083 45.074 45.100 0.093 0.000 0.812 157 G HN 1.494 nan 8.290 nan 0.000 0.573 158 V N 3.742 123.699 119.914 0.072 0.000 2.347 158 V HA 0.658 4.778 4.120 -0.000 0.000 0.280 158 V C 0.184 176.275 176.094 -0.004 0.000 1.021 158 V CA -0.863 61.487 62.300 0.084 0.000 0.847 158 V CB 1.366 33.206 31.823 0.028 0.000 0.990 158 V HN 0.739 nan 8.190 nan 0.000 0.444 159 L N 5.865 127.092 121.223 0.007 0.000 2.334 159 L HA 0.661 5.001 4.340 -0.000 0.000 0.276 159 L C -0.627 176.190 176.870 -0.088 0.000 1.014 159 L CA -0.492 54.325 54.840 -0.039 0.000 0.815 159 L CB 1.731 43.786 42.059 -0.007 0.000 1.268 159 L HN 0.411 nan 8.230 nan 0.000 0.428 160 L N 3.801 124.949 121.223 -0.126 0.000 2.404 160 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 160 L C -0.274 176.591 176.870 -0.009 0.000 0.980 160 L CA -0.250 54.470 54.840 -0.200 0.000 0.836 160 L CB 1.472 43.172 42.059 -0.599 0.000 1.238 160 L HN 0.488 nan 8.230 nan 0.000 0.408 161 R N 5.981 126.542 120.500 0.102 0.000 2.247 161 R HA 0.476 4.816 4.340 -0.000 0.000 0.329 161 R C -2.495 173.981 176.300 0.294 0.000 1.014 161 R CA -1.551 54.672 56.100 0.205 0.000 0.907 161 R CB 1.250 31.671 30.300 0.201 0.000 1.146 161 R HN 0.299 nan 8.270 nan 0.000 0.499 162 P HA 0.121 nan 4.420 nan 0.000 0.275 162 P C -1.165 176.266 177.300 0.218 0.000 1.227 162 P CA -0.008 63.181 63.100 0.148 0.000 0.781 162 P CB 0.590 32.344 31.700 0.091 0.000 0.906 163 F N 0.101 120.054 119.950 0.004 0.000 2.629 163 F HA 0.863 5.390 4.527 -0.000 0.000 0.316 163 F C -1.664 174.051 175.800 -0.142 0.000 1.081 163 F CA -1.562 56.312 58.000 -0.210 0.000 0.954 163 F CB 1.270 39.959 39.000 -0.518 0.000 1.337 163 F HN 0.438 nan 8.300 nan 0.000 0.474 164 A N 2.291 125.120 122.820 0.015 0.000 2.393 164 A HA 0.858 5.178 4.320 -0.000 0.000 0.306 164 A C -1.290 176.388 177.584 0.157 0.000 1.050 164 A CA -0.948 51.112 52.037 0.040 0.000 0.724 164 A CB 1.746 20.780 19.000 0.057 0.000 1.248 164 A HN 1.000 nan 8.150 nan 0.000 0.424 165 R N 1.265 121.879 120.500 0.191 0.000 2.628 165 R HA 0.705 5.044 4.340 -0.000 0.000 0.288 165 R C -2.057 174.317 176.300 0.124 0.000 0.980 165 R CA -0.570 55.618 56.100 0.148 0.000 0.891 165 R CB 1.571 31.974 30.300 0.172 0.000 1.188 165 R HN 0.713 nan 8.270 nan 0.000 0.450 166 L N 5.776 127.057 121.223 0.098 0.000 2.349 166 L HA 0.577 4.916 4.340 -0.000 0.000 0.278 166 L C -1.543 175.384 176.870 0.095 0.000 0.996 166 L CA -0.303 54.591 54.840 0.090 0.000 0.825 166 L CB 1.632 43.737 42.059 0.077 0.000 1.243 166 L HN 0.666 nan 8.230 nan 0.000 0.412 167 I N 5.486 126.110 120.570 0.090 0.000 2.355 167 I HA 0.565 4.735 4.170 -0.000 0.000 0.288 167 I C 0.501 176.669 176.117 0.084 0.000 0.999 167 I CA -0.574 60.772 61.300 0.077 0.000 1.163 167 I CB 1.690 39.712 38.000 0.038 0.000 1.316 167 I HN 0.787 nan 8.210 nan 0.000 0.454 168 A N 4.014 126.913 122.820 0.132 0.000 2.445 168 A HA 0.205 4.525 4.320 -0.000 0.000 0.242 168 A C 1.385 178.911 177.584 -0.095 0.000 1.075 168 A CA 0.123 52.188 52.037 0.048 0.000 0.777 168 A CB 0.306 19.435 19.000 0.215 0.000 1.013 168 A HN 0.894 nan 8.150 nan 0.000 0.493 169 S N 1.060 116.612 115.700 -0.245 0.000 2.537 169 S HA -0.101 4.369 4.470 -0.000 0.000 0.240 169 S C 1.281 175.824 174.600 -0.095 0.000 0.981 169 S CA 1.777 59.874 58.200 -0.172 0.000 0.948 169 S CB -0.304 62.765 63.200 -0.219 0.000 0.759 169 S HN 0.747 nan 8.310 nan 0.000 0.531 170 T N 0.007 114.520 114.554 -0.069 0.000 3.044 170 T HA 0.471 4.821 4.350 -0.000 0.000 0.250 170 T C 1.322 176.021 174.700 -0.001 0.000 1.081 170 T CA 0.869 62.954 62.100 -0.024 0.000 1.040 170 T CB -0.259 68.609 68.868 0.000 0.000 0.962 170 T HN 0.810 nan 8.240 nan 0.000 0.506 171 G N 1.189 109.990 108.800 0.002 0.000 2.391 171 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.204 171 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.204 171 G C -0.273 174.644 174.900 0.028 0.000 1.012 171 G CA -0.223 44.883 45.100 0.011 0.000 0.651 171 G HN 0.534 nan 8.290 nan 0.000 0.494 172 D N 1.428 121.857 120.400 0.048 0.000 2.472 172 D HA 0.482 5.122 4.640 -0.000 0.000 0.237 172 D C 0.642 176.985 176.300 0.071 0.000 1.141 172 D CA 1.391 55.429 54.000 0.062 0.000 0.875 172 D CB 1.225 42.075 40.800 0.083 0.000 1.192 172 D HN 0.778 nan 8.370 nan 0.000 0.450 173 S N 0.280 116.015 115.700 0.059 0.000 2.541 173 S HA 0.649 5.119 4.470 -0.000 0.000 0.271 173 S C -1.286 173.346 174.600 0.054 0.000 1.133 173 S CA -0.985 57.250 58.200 0.059 0.000 0.876 173 S CB 1.824 65.050 63.200 0.043 0.000 1.105 173 S HN 0.402 nan 8.310 nan 0.000 0.470 174 V N 1.895 121.844 119.914 0.058 0.000 2.760 174 V HA 0.885 5.005 4.120 -0.000 0.000 0.309 174 V C -0.695 175.427 176.094 0.047 0.000 1.077 174 V CA 0.436 62.769 62.300 0.055 0.000 0.910 174 V CB 1.917 33.774 31.823 0.057 0.000 1.008 174 V HN 1.423 nan 8.190 nan 0.000 0.424 175 T N 3.078 117.654 114.554 0.037 0.000 2.886 175 T HA 0.601 4.950 4.350 -0.000 0.000 0.292 175 T C -0.613 174.054 174.700 -0.054 0.000 1.012 175 T CA -0.099 61.981 62.100 -0.033 0.000 0.982 175 T CB 1.674 70.459 68.868 -0.139 0.000 1.018 175 T HN 1.002 nan 8.240 nan 0.000 0.451 176 T N 3.272 117.770 114.554 -0.093 0.000 2.859 176 T HA 0.670 5.020 4.350 -0.000 0.000 0.281 176 T C -1.531 173.070 174.700 -0.164 0.000 1.005 176 T CA -0.385 61.698 62.100 -0.028 0.000 1.025 176 T CB 0.378 69.271 68.868 0.041 0.000 0.977 176 T HN 0.584 nan 8.240 nan 0.000 0.458 177 Y N 1.259 121.632 120.300 0.122 0.000 2.485 177 Y HA 0.633 5.183 4.550 -0.000 0.000 0.345 177 Y C 0.867 176.835 175.900 0.113 0.000 0.998 177 Y CA -0.719 57.465 58.100 0.140 0.000 1.059 177 Y CB 2.230 40.751 38.460 0.102 0.000 1.234 177 Y HN 0.875 nan 8.280 nan 0.000 0.461 178 G N 0.586 109.556 108.800 0.285 0.000 2.491 178 G HA2 0.370 4.330 3.960 -0.000 0.000 0.327 178 G HA3 0.370 4.330 3.960 -0.000 0.000 0.327 178 G C -1.089 173.922 174.900 0.186 0.000 1.189 178 G CA -0.864 44.363 45.100 0.211 0.000 0.956 178 G HN 0.646 nan 8.290 nan 0.000 0.491 179 E N 0.976 121.240 120.200 0.106 0.000 2.465 179 E HA 0.126 4.476 4.350 -0.000 0.000 0.260 179 E C -1.840 174.787 176.600 0.046 0.000 0.980 179 E CA -0.914 55.499 56.400 0.022 0.000 0.927 179 E CB 0.513 30.165 29.700 -0.080 0.000 0.934 179 E HN 0.139 nan 8.360 nan 0.000 0.459 180 P HA 0.045 nan 4.420 nan 0.000 0.272 180 P C -1.280 176.016 177.300 -0.006 0.000 1.223 180 P CA -0.058 63.096 63.100 0.089 0.000 0.784 180 P CB 0.348 32.071 31.700 0.038 0.000 0.923 181 W N 0.988 122.220 121.300 -0.112 0.000 2.573 181 W HA 0.347 5.007 4.660 -0.000 0.000 0.326 181 W C 0.412 176.835 176.519 -0.160 0.000 1.049 181 W CA -0.228 57.038 57.345 -0.131 0.000 1.220 181 W CB 0.725 30.072 29.460 -0.188 0.000 1.373 181 W HN 0.224 nan 8.180 nan 0.000 0.507 182 N N 3.095 121.840 118.700 0.074 0.000 2.426 182 N HA 0.182 4.922 4.740 -0.000 0.000 0.257 182 N C 0.341 175.857 175.510 0.009 0.000 1.002 182 N CA -0.073 52.985 53.050 0.014 0.000 0.942 182 N CB 0.966 39.454 38.487 0.001 0.000 1.112 182 N HN 0.323 nan 8.380 nan 0.000 0.499 183 M N 1.359 120.936 119.600 -0.038 0.000 2.494 183 M HA 0.161 4.641 4.480 -0.000 0.000 0.232 183 M C -0.344 175.962 176.300 0.011 0.000 1.137 183 M CA 0.148 55.432 55.300 -0.026 0.000 1.012 183 M CB -1.284 31.266 32.600 -0.083 0.000 1.567 183 M HN 0.395 nan 8.290 nan 0.000 0.486 184 N N 0.000 118.706 118.700 0.011 0.000 1.763 184 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 184 N CA 0.000 53.059 53.050 0.015 0.000 0.885 184 N CB 0.000 38.502 38.487 0.024 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667