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 2hnk_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRKNISLTES LEEYIFRNSV REPDSFLKLR KETGTLAQXN MQISPEEGQF DATA SEQUENCE LNILTKISGA KRIIEIGTFT GYSSLCFASA LPEDGKILCC DVSEEWTNVA DATA SEQUENCE RKYWKENGLE NKIFLKLGSA LETLQVLIDS KSAPSWASDF AFGPSSIDLF DATA SEQUENCE FLDADKENYP NYYPLILKLL KPGGLLIADN VLWDGSVADL SHQEPSTVGI DATA SEQUENCE RKFNELVYND SLVDVSLVPI ADGVSLVRKR LEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 R N 1.458 121.958 120.500 -0.000 0.000 2.585 3 R HA 0.417 4.761 4.340 0.006 0.000 0.275 3 R C 0.706 177.007 176.300 0.002 0.000 1.018 3 R CA 1.140 57.240 56.100 0.000 0.000 1.072 3 R CB -0.951 29.348 30.300 -0.002 0.000 0.953 3 R HN 0.773 nan 8.270 nan 0.000 0.419 4 K N 0.677 121.079 120.400 0.004 0.000 2.262 4 K HA 0.026 4.349 4.320 0.006 0.000 0.200 4 K C 0.009 176.613 176.600 0.007 0.000 1.049 4 K CA 0.643 56.933 56.287 0.006 0.000 0.979 4 K CB 0.351 32.856 32.500 0.009 0.000 0.773 4 K HN 0.702 nan 8.250 nan 0.000 0.474 5 N N 0.668 119.371 118.700 0.004 0.000 2.402 5 N HA 0.193 4.937 4.740 0.006 0.000 0.294 5 N C -0.588 174.922 175.510 -0.000 0.000 1.203 5 N CA -0.591 52.461 53.050 0.003 0.000 0.838 5 N CB 1.906 40.395 38.487 0.003 0.000 1.306 5 N HN -0.063 nan 8.380 nan 0.000 0.510 6 I N 0.652 121.221 120.570 -0.002 0.000 2.872 6 I HA -0.091 4.082 4.170 0.006 0.000 0.291 6 I C 0.093 176.207 176.117 -0.006 0.000 1.216 6 I CA 0.497 61.793 61.300 -0.006 0.000 1.424 6 I CB 0.514 38.510 38.000 -0.007 0.000 1.351 6 I HN 0.353 nan 8.210 nan 0.000 0.592 7 S N 7.776 123.471 115.700 -0.008 0.000 2.439 7 S HA 0.395 4.869 4.470 0.006 0.000 0.282 7 S C -0.267 174.328 174.600 -0.008 0.000 1.170 7 S CA -0.606 57.589 58.200 -0.008 0.000 1.054 7 S CB 0.327 63.521 63.200 -0.009 0.000 0.956 7 S HN 0.374 nan 8.310 nan 0.000 0.490 8 L N 3.982 125.202 121.223 -0.004 0.000 2.331 8 L HA 0.393 4.736 4.340 0.006 0.000 0.278 8 L C 1.006 177.876 176.870 -0.001 0.000 1.106 8 L CA -0.411 54.429 54.840 0.000 0.000 0.824 8 L CB 0.849 42.910 42.059 0.004 0.000 1.142 8 L HN 0.615 nan 8.230 nan 0.000 0.443 9 T N -1.720 112.835 114.554 0.002 0.000 2.940 9 T HA 0.413 4.766 4.350 0.006 0.000 0.288 9 T C 1.015 175.720 174.700 0.009 0.000 1.033 9 T CA -0.094 62.007 62.100 0.001 0.000 1.033 9 T CB 1.784 70.651 68.868 -0.002 0.000 1.079 9 T HN 0.641 nan 8.240 nan 0.000 0.496 10 E N 1.117 121.319 120.200 0.003 0.000 2.130 10 E HA -0.182 4.171 4.350 0.006 0.000 0.196 10 E C 2.329 178.940 176.600 0.019 0.000 0.998 10 E CA 2.282 58.684 56.400 0.003 0.000 0.806 10 E CB -1.395 28.299 29.700 -0.010 0.000 0.738 10 E HN 0.948 nan 8.360 nan 0.000 0.459 11 S N -0.322 115.392 115.700 0.023 0.000 2.423 11 S HA 0.013 4.486 4.470 0.006 0.000 0.231 11 S C 2.072 176.720 174.600 0.079 0.000 1.014 11 S CA 1.234 59.460 58.200 0.043 0.000 0.965 11 S CB -0.118 63.099 63.200 0.028 0.000 0.785 11 S HN 0.349 nan 8.310 nan 0.000 0.495 12 L N 1.991 123.250 121.223 0.059 0.000 2.095 12 L HA 0.181 4.525 4.340 0.006 0.000 0.204 12 L C 2.456 179.407 176.870 0.135 0.000 1.080 12 L CA 1.619 56.506 54.840 0.078 0.000 0.759 12 L CB -0.850 41.223 42.059 0.023 0.000 0.914 12 L HN 0.306 nan 8.230 nan 0.000 0.439 13 E N -0.835 119.420 120.200 0.092 0.000 2.153 13 E HA -0.236 4.118 4.350 0.006 0.000 0.194 13 E C 1.904 178.586 176.600 0.136 0.000 0.988 13 E CA 0.983 57.441 56.400 0.097 0.000 0.811 13 E CB -0.018 29.712 29.700 0.051 0.000 0.746 13 E HN 0.469 nan 8.360 nan 0.000 0.466 14 E N 0.238 120.511 120.200 0.122 0.000 2.112 14 E HA -0.146 4.207 4.350 0.006 0.000 0.190 14 E C 1.793 178.507 176.600 0.190 0.000 0.979 14 E CA 0.470 56.948 56.400 0.130 0.000 0.814 14 E CB -0.064 29.675 29.700 0.064 0.000 0.762 14 E HN 0.312 nan 8.360 nan 0.000 0.460 15 Y N 1.415 121.761 120.300 0.077 0.000 2.097 15 Y HA -0.235 4.319 4.550 0.006 0.000 0.282 15 Y C 2.213 178.157 175.900 0.072 0.000 1.152 15 Y CA 1.964 60.103 58.100 0.065 0.000 1.136 15 Y CB -0.335 38.148 38.460 0.037 0.000 0.975 15 Y HN -0.044 nan 8.280 nan 0.000 0.498 16 I N -0.814 119.888 120.570 0.219 0.000 2.151 16 I HA -0.358 3.815 4.170 0.006 0.000 0.243 16 I C 2.300 178.439 176.117 0.037 0.000 1.080 16 I CA 1.898 63.268 61.300 0.117 0.000 1.339 16 I CB -0.648 37.435 38.000 0.140 0.000 1.039 16 I HN 0.290 nan 8.210 nan 0.000 0.409 17 F N 1.943 121.874 119.950 -0.030 0.000 2.095 17 F HA -0.313 4.218 4.527 0.005 0.000 0.298 17 F C 2.840 178.593 175.800 -0.079 0.000 1.104 17 F CA 2.532 60.508 58.000 -0.040 0.000 1.232 17 F CB -0.526 38.461 39.000 -0.022 0.000 0.987 17 F HN -0.074 nan 8.300 nan 0.000 0.475 18 R N 0.483 121.003 120.500 0.033 0.000 2.235 18 R HA 0.007 4.351 4.340 0.006 0.000 0.213 18 R C 1.259 177.406 176.300 -0.255 0.000 1.059 18 R CA 1.661 57.703 56.100 -0.097 0.000 0.997 18 R CB -1.627 28.657 30.300 -0.026 0.000 0.884 18 R HN 0.546 nan 8.270 nan 0.000 0.462 19 N N -0.561 117.946 118.700 -0.322 0.000 2.234 19 N HA 0.010 4.753 4.740 0.006 0.000 0.227 19 N C 0.288 175.678 175.510 -0.200 0.000 1.151 19 N CA 0.981 53.846 53.050 -0.308 0.000 0.865 19 N CB 1.295 39.495 38.487 -0.478 0.000 1.066 19 N HN 0.582 nan 8.380 nan 0.000 0.515 20 S N -1.894 113.676 115.700 -0.216 0.000 2.874 20 S HA 0.110 4.584 4.470 0.006 0.000 0.271 20 S C 0.350 174.817 174.600 -0.222 0.000 1.061 20 S CA -0.165 57.935 58.200 -0.167 0.000 1.029 20 S CB 0.563 63.705 63.200 -0.096 0.000 0.925 20 S HN -0.142 nan 8.310 nan 0.000 0.459 21 V N 3.717 123.398 119.914 -0.389 0.000 2.470 21 V HA 0.433 4.556 4.120 0.006 0.000 0.276 21 V C 0.035 175.908 176.094 -0.368 0.000 1.040 21 V CA -0.006 62.030 62.300 -0.439 0.000 1.008 21 V CB 0.482 31.842 31.823 -0.772 0.000 0.990 21 V HN 0.389 nan 8.190 nan 0.000 0.477 22 R N 3.624 123.988 120.500 -0.227 0.000 2.724 22 R HA 0.289 4.633 4.340 0.006 0.000 0.284 22 R C -0.163 176.043 176.300 -0.156 0.000 1.481 22 R CA -0.353 55.642 56.100 -0.174 0.000 1.652 22 R CB 1.045 31.259 30.300 -0.143 0.000 1.175 22 R HN 0.749 nan 8.270 nan 0.000 0.613 23 E N 2.784 122.915 120.200 -0.115 0.000 2.223 23 E HA 0.172 4.526 4.350 0.006 0.000 0.282 23 E C -1.991 174.557 176.600 -0.087 0.000 1.046 23 E CA -1.971 54.385 56.400 -0.073 0.000 0.857 23 E CB 0.808 30.560 29.700 0.086 0.000 1.055 23 E HN 0.067 nan 8.360 nan 0.000 0.409 24 P HA -0.033 nan 4.420 nan 0.000 0.267 24 P C -0.191 177.148 177.300 0.066 0.000 1.200 24 P CA -0.164 62.850 63.100 -0.144 0.000 0.772 24 P CB 0.615 32.088 31.700 -0.378 0.000 0.855 25 D N 0.174 120.627 120.400 0.088 0.000 2.104 25 D HA -0.158 4.485 4.640 0.006 0.000 0.194 25 D C 1.931 178.357 176.300 0.210 0.000 0.994 25 D CA 1.555 55.633 54.000 0.131 0.000 0.830 25 D CB -0.659 40.200 40.800 0.098 0.000 0.959 25 D HN 0.286 nan 8.370 nan 0.000 0.452 26 S N -0.805 115.056 115.700 0.268 0.000 2.374 26 S HA -0.174 4.299 4.470 0.006 0.000 0.227 26 S C 1.807 176.628 174.600 0.369 0.000 1.037 26 S CA 0.886 59.307 58.200 0.369 0.000 1.024 26 S CB -0.319 63.120 63.200 0.398 0.000 0.861 26 S HN 0.100 nan 8.310 nan 0.000 0.456 27 F N 1.135 121.124 119.950 0.064 0.000 2.146 27 F HA 0.083 4.614 4.527 0.006 0.000 0.298 27 F C 2.030 177.932 175.800 0.171 0.000 1.096 27 F CA 0.606 58.629 58.000 0.038 0.000 1.275 27 F CB -1.053 37.942 39.000 -0.008 0.000 1.008 27 F HN 0.246 nan 8.300 nan 0.000 0.480 28 L N 0.759 122.184 121.223 0.338 0.000 2.017 28 L HA -0.196 4.147 4.340 0.006 0.000 0.208 28 L C 2.342 179.290 176.870 0.130 0.000 1.073 28 L CA 1.946 56.914 54.840 0.212 0.000 0.745 28 L CB -0.991 41.170 42.059 0.171 0.000 0.894 28 L HN 0.107 nan 8.230 nan 0.000 0.432 29 K N -0.919 119.568 120.400 0.145 0.000 2.074 29 K HA -0.243 4.081 4.320 0.006 0.000 0.209 29 K C 2.153 178.777 176.600 0.041 0.000 1.048 29 K CA 1.939 58.312 56.287 0.145 0.000 0.926 29 K CB -0.384 32.270 32.500 0.258 0.000 0.713 29 K HN 0.347 nan 8.250 nan 0.000 0.444 30 L N 1.632 122.713 121.223 -0.237 0.000 2.046 30 L HA -0.150 4.193 4.340 0.006 0.000 0.208 30 L C 2.106 178.838 176.870 -0.229 0.000 1.077 30 L CA 1.624 56.091 54.840 -0.622 0.000 0.747 30 L CB -0.444 41.010 42.059 -1.010 0.000 0.896 30 L HN 0.127 nan 8.230 nan 0.000 0.432 31 R N -0.347 120.106 120.500 -0.079 0.000 2.081 31 R HA -0.154 4.190 4.340 0.006 0.000 0.235 31 R C 2.261 178.523 176.300 -0.063 0.000 1.131 31 R CA 1.692 57.740 56.100 -0.087 0.000 0.960 31 R CB -0.341 29.907 30.300 -0.086 0.000 0.856 31 R HN 0.425 nan 8.270 nan 0.000 0.436 32 K N 0.670 121.057 120.400 -0.022 0.000 2.009 32 K HA -0.236 4.088 4.320 0.006 0.000 0.210 32 K C 2.130 178.728 176.600 -0.004 0.000 1.049 32 K CA 1.755 58.040 56.287 -0.003 0.000 0.929 32 K CB -0.159 32.357 32.500 0.027 0.000 0.714 32 K HN 0.243 nan 8.250 nan 0.000 0.440 33 E N 0.415 120.616 120.200 0.001 0.000 2.085 33 E HA -0.171 4.182 4.350 0.006 0.000 0.194 33 E C 1.620 178.204 176.600 -0.027 0.000 0.994 33 E CA 1.708 58.118 56.400 0.017 0.000 0.801 33 E CB 0.080 29.826 29.700 0.077 0.000 0.743 33 E HN 0.177 nan 8.360 nan 0.000 0.453 34 T N -0.358 114.140 114.554 -0.092 0.000 2.915 34 T HA -0.056 4.297 4.350 0.006 0.000 0.269 34 T C 1.629 176.293 174.700 -0.060 0.000 1.071 34 T CA 0.869 62.886 62.100 -0.138 0.000 1.132 34 T CB -0.380 68.366 68.868 -0.203 0.000 0.878 34 T HN 0.416 nan 8.240 nan 0.000 0.479 35 G N 1.836 110.613 108.800 -0.039 0.000 2.442 35 G HA2 -0.250 3.714 3.960 0.006 0.000 0.219 35 G HA3 -0.250 3.714 3.960 0.006 0.000 0.219 35 G C 1.833 176.733 174.900 0.000 0.000 1.141 35 G CA 1.626 46.714 45.100 -0.020 0.000 0.763 35 G HN 0.615 nan 8.290 nan 0.000 0.554 36 T N -0.369 114.191 114.554 0.010 0.000 2.915 36 T HA 0.174 4.528 4.350 0.006 0.000 0.269 36 T C 1.255 175.988 174.700 0.055 0.000 1.071 36 T CA 0.149 62.268 62.100 0.031 0.000 1.132 36 T CB -0.367 68.523 68.868 0.038 0.000 0.878 36 T HN 0.151 nan 8.240 nan 0.000 0.479 37 L N 0.898 122.157 121.223 0.060 0.000 2.452 37 L HA 0.532 4.875 4.340 0.006 0.000 0.267 37 L C 1.948 178.874 176.870 0.092 0.000 1.188 37 L CA -0.471 54.438 54.840 0.115 0.000 0.821 37 L CB 0.161 42.265 42.059 0.076 0.000 1.102 37 L HN 0.063 nan 8.230 nan 0.000 0.470 38 A N 1.279 124.181 122.820 0.136 0.000 2.259 38 A HA -0.030 4.294 4.320 0.006 0.000 0.212 38 A C 0.765 178.378 177.584 0.048 0.000 1.178 38 A CA 1.046 53.139 52.037 0.093 0.000 0.734 38 A CB -0.375 18.695 19.000 0.118 0.000 0.774 38 A HN 0.862 nan 8.150 nan 0.000 0.481 42 M N 0.856 120.353 119.600 -0.171 0.000 2.476 42 M HA -0.087 4.397 4.480 0.006 0.000 0.262 42 M C 0.937 177.162 176.300 -0.125 0.000 1.079 42 M CA 1.431 56.554 55.300 -0.294 0.000 1.104 42 M CB -0.068 32.015 32.600 -0.861 0.000 1.409 42 M HN 0.228 nan 8.290 nan 0.000 0.467 43 Q N 1.353 121.170 119.800 0.029 0.000 2.204 43 Q HA 0.597 4.941 4.340 0.006 0.000 0.254 43 Q C -0.129 175.896 176.000 0.042 0.000 0.981 43 Q CA -0.866 55.016 55.803 0.130 0.000 0.897 43 Q CB 1.238 30.090 28.738 0.190 0.000 1.273 43 Q HN 0.380 nan 8.270 nan 0.000 0.464 44 I N -0.658 119.942 120.570 0.050 0.000 2.886 44 I HA 0.407 4.580 4.170 0.006 0.000 0.299 44 I C -0.008 176.030 176.117 -0.133 0.000 1.044 44 I CA -0.846 60.473 61.300 0.031 0.000 1.310 44 I CB 1.295 39.385 38.000 0.150 0.000 1.441 44 I HN 0.831 nan 8.210 nan 0.000 0.578 45 S N 2.894 118.560 115.700 -0.057 0.000 2.614 45 S HA 0.372 4.846 4.470 0.006 0.000 0.265 45 S C -1.538 173.034 174.600 -0.047 0.000 1.303 45 S CA -1.000 57.157 58.200 -0.072 0.000 1.000 45 S CB 0.683 63.887 63.200 0.006 0.000 0.935 45 S HN 0.672 nan 8.310 nan 0.000 0.551 46 P HA -0.089 nan 4.420 nan 0.000 0.218 46 P C 0.842 178.242 177.300 0.166 0.000 1.149 46 P CA 1.209 64.411 63.100 0.171 0.000 0.817 46 P CB 0.013 31.852 31.700 0.231 0.000 0.785 47 E N 0.539 120.816 120.200 0.128 0.000 2.017 47 E HA -0.202 4.151 4.350 0.006 0.000 0.193 47 E C 2.213 178.887 176.600 0.123 0.000 0.997 47 E CA 1.347 57.805 56.400 0.097 0.000 0.804 47 E CB -0.898 28.848 29.700 0.075 0.000 0.757 47 E HN 0.397 nan 8.360 nan 0.000 0.448 48 E N 0.132 120.404 120.200 0.120 0.000 2.097 48 E HA -0.211 4.143 4.350 0.006 0.000 0.196 48 E C 2.132 178.848 176.600 0.194 0.000 1.000 48 E CA 1.411 57.917 56.400 0.177 0.000 0.804 48 E CB -0.395 29.402 29.700 0.161 0.000 0.740 48 E HN 0.313 nan 8.360 nan 0.000 0.454 49 G N 0.270 109.182 108.800 0.186 0.000 2.442 49 G HA2 -0.296 3.668 3.960 0.006 0.000 0.219 49 G HA3 -0.296 3.668 3.960 0.006 0.000 0.219 49 G C 1.456 176.393 174.900 0.063 0.000 1.141 49 G CA 0.823 46.022 45.100 0.166 0.000 0.763 49 G HN 0.314 nan 8.290 nan 0.000 0.554 50 Q N -0.996 118.865 119.800 0.102 0.000 2.172 50 Q HA -0.006 4.337 4.340 0.006 0.000 0.200 50 Q C 2.202 178.258 176.000 0.092 0.000 0.964 50 Q CA 0.590 56.425 55.803 0.053 0.000 0.855 50 Q CB -0.188 28.573 28.738 0.039 0.000 0.918 50 Q HN 0.504 nan 8.270 nan 0.000 0.444 51 F N 1.614 121.550 119.950 -0.023 0.000 2.102 51 F HA -0.184 4.346 4.527 0.005 0.000 0.298 51 F C 1.794 177.572 175.800 -0.037 0.000 1.105 51 F CA 1.296 59.290 58.000 -0.010 0.000 1.239 51 F CB -0.225 38.787 39.000 0.020 0.000 0.991 51 F HN -0.052 nan 8.300 nan 0.000 0.474 52 L N -0.150 120.994 121.223 -0.132 0.000 2.093 52 L HA -0.216 4.127 4.340 0.006 0.000 0.208 52 L C 2.490 179.179 176.870 -0.303 0.000 1.085 52 L CA 1.344 55.977 54.840 -0.345 0.000 0.755 52 L CB -1.001 40.659 42.059 -0.666 0.000 0.904 52 L HN 0.265 nan 8.230 nan 0.000 0.435 53 N N 1.177 119.739 118.700 -0.230 0.000 2.043 53 N HA -0.228 4.516 4.740 0.006 0.000 0.193 53 N C 2.009 177.465 175.510 -0.090 0.000 1.037 53 N CA 1.668 54.631 53.050 -0.145 0.000 0.851 53 N CB -0.013 38.413 38.487 -0.101 0.000 1.027 53 N HN 0.296 nan 8.380 nan 0.000 0.422 54 I N 1.032 121.551 120.570 -0.086 0.000 2.226 54 I HA -0.238 3.936 4.170 0.006 0.000 0.245 54 I C 2.231 178.294 176.117 -0.090 0.000 1.100 54 I CA 0.712 61.973 61.300 -0.066 0.000 1.374 54 I CB -0.019 37.964 38.000 -0.028 0.000 1.057 54 I HN 0.185 nan 8.210 nan 0.000 0.413 55 L N -0.197 120.921 121.223 -0.175 0.000 2.131 55 L HA -0.234 4.109 4.340 0.006 0.000 0.210 55 L C 2.451 179.291 176.870 -0.050 0.000 1.092 55 L CA 1.567 56.309 54.840 -0.163 0.000 0.759 55 L CB -0.846 41.029 42.059 -0.306 0.000 0.903 55 L HN 0.274 nan 8.230 nan 0.000 0.435 56 T N -0.491 114.060 114.554 -0.005 0.000 2.746 56 T HA -0.169 4.185 4.350 0.006 0.000 0.267 56 T C 1.894 176.608 174.700 0.023 0.000 1.039 56 T CA 1.189 63.326 62.100 0.062 0.000 1.142 56 T CB -0.030 68.925 68.868 0.146 0.000 0.866 56 T HN 0.323 nan 8.240 nan 0.000 0.444 57 K N 0.691 121.092 120.400 0.001 0.000 2.001 57 K HA 0.052 4.376 4.320 0.006 0.000 0.208 57 K C 2.291 178.887 176.600 -0.007 0.000 1.048 57 K CA 1.118 57.403 56.287 -0.003 0.000 0.932 57 K CB -0.447 32.047 32.500 -0.011 0.000 0.715 57 K HN 0.276 nan 8.250 nan 0.000 0.437 58 I N 1.907 122.468 120.570 -0.014 0.000 2.151 58 I HA -0.345 3.828 4.170 0.006 0.000 0.243 58 I C 2.636 178.750 176.117 -0.006 0.000 1.080 58 I CA 1.773 63.066 61.300 -0.011 0.000 1.339 58 I CB -0.462 37.528 38.000 -0.017 0.000 1.039 58 I HN 0.240 nan 8.210 nan 0.000 0.409 59 S N 0.470 116.167 115.700 -0.005 0.000 2.447 59 S HA 0.005 4.479 4.470 0.006 0.000 0.233 59 S C 1.858 176.456 174.600 -0.004 0.000 1.006 59 S CA 0.613 58.813 58.200 -0.000 0.000 0.957 59 S CB -0.337 62.867 63.200 0.006 0.000 0.773 59 S HN 0.671 nan 8.310 nan 0.000 0.507 60 G N 1.208 110.005 108.800 -0.004 0.000 2.166 60 G HA2 -0.162 3.801 3.960 0.006 0.000 0.260 60 G HA3 -0.162 3.801 3.960 0.006 0.000 0.260 60 G C 0.319 175.209 174.900 -0.016 0.000 0.986 60 G CA 0.234 45.328 45.100 -0.009 0.000 0.683 60 G HN 1.419 nan 8.290 nan 0.000 0.527 61 A N -0.634 122.178 122.820 -0.013 0.000 2.561 61 A HA 0.530 4.854 4.320 0.006 0.000 0.234 61 A C 1.223 178.786 177.584 -0.034 0.000 1.055 61 A CA 1.463 53.483 52.037 -0.030 0.000 0.756 61 A CB 0.229 19.213 19.000 -0.026 0.000 0.986 61 A HN 0.518 nan 8.150 nan 0.000 0.505 62 K N 0.395 120.755 120.400 -0.065 0.000 2.502 62 K HA 0.123 4.446 4.320 0.006 0.000 0.211 62 K C -0.280 176.253 176.600 -0.111 0.000 1.259 62 K CA 0.013 56.259 56.287 -0.068 0.000 0.983 62 K CB 0.595 33.050 32.500 -0.075 0.000 1.054 62 K HN 0.556 nan 8.250 nan 0.000 0.572 63 R N 1.355 121.751 120.500 -0.173 0.000 2.435 63 R HA 0.455 4.798 4.340 0.006 0.000 0.308 63 R C -0.878 175.314 176.300 -0.181 0.000 0.975 63 R CA -0.304 55.625 56.100 -0.286 0.000 0.867 63 R CB 1.099 31.048 30.300 -0.585 0.000 1.171 63 R HN 0.043 nan 8.270 nan 0.000 0.470 64 I N 4.109 124.660 120.570 -0.032 0.000 2.474 64 I HA 0.490 4.664 4.170 0.006 0.000 0.294 64 I C 0.118 176.156 176.117 -0.130 0.000 1.005 64 I CA -0.854 60.343 61.300 -0.172 0.000 1.113 64 I CB 2.143 39.978 38.000 -0.276 0.000 1.289 64 I HN 0.335 nan 8.210 nan 0.000 0.436 65 I N 5.098 125.408 120.570 -0.434 0.000 2.362 65 I HA 0.266 4.439 4.170 0.006 0.000 0.289 65 I C -0.120 175.811 176.117 -0.310 0.000 0.994 65 I CA -0.431 60.619 61.300 -0.416 0.000 1.158 65 I CB 1.740 39.352 38.000 -0.647 0.000 1.315 65 I HN 0.617 nan 8.210 nan 0.000 0.451 66 E N 7.584 127.698 120.200 -0.142 0.000 2.156 66 E HA 0.463 4.816 4.350 0.006 0.000 0.279 66 E C -1.118 175.504 176.600 0.037 0.000 0.965 66 E CA -0.592 55.821 56.400 0.021 0.000 0.789 66 E CB 1.176 30.960 29.700 0.140 0.000 1.098 66 E HN 0.512 nan 8.360 nan 0.000 0.397 67 I N 4.629 125.199 120.570 -0.000 0.000 2.347 67 I HA 0.434 4.608 4.170 0.006 0.000 0.283 67 I C 0.054 176.104 176.117 -0.112 0.000 1.058 67 I CA -0.232 61.003 61.300 -0.108 0.000 1.202 67 I CB 1.311 39.124 38.000 -0.311 0.000 1.386 67 I HN 0.779 nan 8.210 nan 0.000 0.475 68 G N 3.203 112.007 108.800 0.008 0.000 3.238 68 G HA2 -0.137 3.826 3.960 0.006 0.000 0.684 68 G HA3 -0.137 3.826 3.960 0.006 0.000 0.684 68 G C -0.081 174.935 174.900 0.194 0.000 1.156 68 G CA -0.377 44.765 45.100 0.070 0.000 1.048 68 G HN 0.514 nan 8.290 nan 0.000 0.462 69 T N 2.791 117.494 114.554 0.248 0.000 3.026 69 T HA 0.403 4.756 4.350 0.006 0.000 0.245 69 T C 1.253 176.165 174.700 0.353 0.000 1.004 69 T CA 1.130 63.421 62.100 0.318 0.000 1.069 69 T CB 0.001 69.060 68.868 0.318 0.000 1.005 69 T HN 1.710 nan 8.240 nan 0.000 0.472 70 F N 1.828 121.852 119.950 0.123 0.000 2.184 70 F HA -0.390 4.140 4.527 0.006 0.000 0.318 70 F C 1.565 177.394 175.800 0.048 0.000 0.994 70 F CA 1.991 60.008 58.000 0.029 0.000 0.913 70 F CB -1.322 37.626 39.000 -0.086 0.000 4.133 70 F HN 0.234 nan 8.300 nan 0.000 0.138 71 T N -0.248 113.872 114.554 -0.724 0.000 3.169 71 T HA 0.465 4.818 4.350 0.006 0.000 0.250 71 T C 1.396 175.930 174.700 -0.275 0.000 1.111 71 T CA 0.992 62.757 62.100 -0.558 0.000 1.010 71 T CB -0.478 67.898 68.868 -0.821 0.000 0.984 71 T HN 2.199 nan 8.240 nan 0.000 0.537 72 G N 0.217 108.974 108.800 -0.072 0.000 2.159 72 G HA2 -0.329 3.635 3.960 0.006 0.000 0.227 72 G HA3 -0.329 3.635 3.960 0.006 0.000 0.227 72 G C 0.283 175.222 174.900 0.064 0.000 0.986 72 G CA 0.202 45.337 45.100 0.058 0.000 0.651 72 G HN 0.496 nan 8.290 nan 0.000 0.523 73 Y N 2.529 122.784 120.300 -0.075 0.000 2.097 73 Y HA -0.167 4.386 4.550 0.005 0.000 0.282 73 Y C 3.008 178.863 175.900 -0.076 0.000 1.152 73 Y CA 3.336 61.355 58.100 -0.134 0.000 1.136 73 Y CB -0.268 38.136 38.460 -0.094 0.000 0.975 73 Y HN 0.583 nan 8.280 nan 0.000 0.498 74 S N -0.790 115.020 115.700 0.184 0.000 2.382 74 S HA -0.223 4.250 4.470 0.006 0.000 0.228 74 S C 2.205 176.814 174.600 0.015 0.000 1.027 74 S CA 1.292 59.486 58.200 -0.011 0.000 0.991 74 S CB -1.305 61.931 63.200 0.060 0.000 0.823 74 S HN 0.606 nan 8.310 nan 0.000 0.469 75 S N 2.399 118.256 115.700 0.261 0.000 2.383 75 S HA 0.003 4.477 4.470 0.006 0.000 0.229 75 S C 1.896 176.596 174.600 0.167 0.000 1.030 75 S CA 1.094 59.501 58.200 0.344 0.000 1.002 75 S CB -0.952 62.538 63.200 0.484 0.000 0.829 75 S HN 0.522 nan 8.310 nan 0.000 0.467 76 L N 0.422 121.657 121.223 0.020 0.000 2.141 76 L HA -0.072 4.271 4.340 0.006 0.000 0.209 76 L C 2.714 179.530 176.870 -0.090 0.000 1.094 76 L CA 1.020 55.758 54.840 -0.170 0.000 0.763 76 L CB -0.617 40.990 42.059 -0.753 0.000 0.908 76 L HN 0.494 nan 8.230 nan 0.000 0.437 77 C N -1.032 118.163 119.300 -0.174 0.000 2.466 77 C HA -0.111 4.352 4.460 0.006 0.000 0.278 77 C C 2.540 177.423 174.990 -0.178 0.000 1.288 77 C CA 0.212 59.147 59.018 -0.138 0.000 1.722 77 C CB -0.904 26.636 27.740 -0.335 0.000 2.017 77 C HN 0.402 nan 8.230 nan 0.000 0.488 78 F N 1.761 121.690 119.950 -0.036 0.000 2.084 78 F HA -0.103 4.428 4.527 0.007 0.000 0.296 78 F C 2.653 178.437 175.800 -0.027 0.000 1.111 78 F CA 1.355 59.329 58.000 -0.043 0.000 1.224 78 F CB -0.698 38.270 39.000 -0.052 0.000 0.991 78 F HN 0.132 nan 8.300 nan 0.000 0.471 79 A N -0.099 122.810 122.820 0.148 0.000 1.933 79 A HA -0.197 4.126 4.320 0.006 0.000 0.218 79 A C 2.204 179.825 177.584 0.062 0.000 1.175 79 A CA 2.013 54.081 52.037 0.051 0.000 0.628 79 A CB -1.049 17.913 19.000 -0.063 0.000 0.814 79 A HN 0.416 nan 8.150 nan 0.000 0.444 80 S N -0.997 114.757 115.700 0.091 0.000 2.528 80 S HA 0.386 4.860 4.470 0.006 0.000 0.219 80 S C 1.753 176.384 174.600 0.050 0.000 0.985 80 S CA 0.780 59.034 58.200 0.089 0.000 0.914 80 S CB -0.053 63.244 63.200 0.163 0.000 0.776 80 S HN 0.738 nan 8.310 nan 0.000 0.526 81 A N 1.157 124.007 122.820 0.049 0.000 2.030 81 A HA 0.422 4.746 4.320 0.006 0.000 0.215 81 A C 0.798 178.406 177.584 0.040 0.000 1.164 81 A CA -0.014 52.040 52.037 0.029 0.000 0.697 81 A CB -0.391 18.620 19.000 0.019 0.000 0.827 81 A HN 0.437 nan 8.150 nan 0.000 0.457 82 L N 1.384 122.643 121.223 0.059 0.000 2.506 82 L HA 0.163 4.506 4.340 0.006 0.000 0.281 82 L C -1.710 175.178 176.870 0.030 0.000 1.228 82 L CA -1.632 53.237 54.840 0.048 0.000 0.850 82 L CB -0.205 41.888 42.059 0.057 0.000 1.110 82 L HN 0.192 nan 8.230 nan 0.000 0.496 83 P HA 0.049 nan 4.420 nan 0.000 0.274 83 P C 0.245 177.556 177.300 0.019 0.000 1.260 83 P CA -0.408 62.701 63.100 0.014 0.000 0.793 83 P CB 0.334 32.038 31.700 0.006 0.000 1.048 84 E N 0.584 120.794 120.200 0.016 0.000 2.204 84 E HA -0.211 4.142 4.350 0.006 0.000 0.195 84 E C 0.657 177.272 176.600 0.025 0.000 0.990 84 E CA 1.376 57.787 56.400 0.019 0.000 0.821 84 E CB -0.612 29.097 29.700 0.015 0.000 0.750 84 E HN 0.414 nan 8.360 nan 0.000 0.477 85 D N 0.927 121.339 120.400 0.020 0.000 2.325 85 D HA 0.085 4.728 4.640 0.006 0.000 0.225 85 D C 0.571 176.886 176.300 0.024 0.000 1.096 85 D CA 0.054 54.068 54.000 0.022 0.000 0.844 85 D CB 0.043 40.847 40.800 0.008 0.000 0.925 85 D HN 0.172 nan 8.370 nan 0.000 0.513 86 G N 0.026 108.844 108.800 0.030 0.000 2.400 86 G HA2 0.524 4.488 3.960 0.006 0.000 0.301 86 G HA3 0.524 4.488 3.960 0.006 0.000 0.301 86 G C -0.606 174.343 174.900 0.081 0.000 1.154 86 G CA -0.639 44.480 45.100 0.032 0.000 0.852 86 G HN 0.019 nan 8.290 nan 0.000 0.511 87 K N 0.388 120.855 120.400 0.111 0.000 2.469 87 K HA 0.546 4.870 4.320 0.006 0.000 0.254 87 K C -1.276 175.517 176.600 0.321 0.000 0.939 87 K CA -0.679 55.761 56.287 0.256 0.000 0.812 87 K CB 3.103 35.848 32.500 0.409 0.000 1.301 87 K HN 0.455 nan 8.250 nan 0.000 0.433 88 I N 2.789 123.488 120.570 0.214 0.000 2.498 88 I HA 0.370 4.543 4.170 0.006 0.000 0.290 88 I C -1.723 174.257 176.117 -0.229 0.000 1.032 88 I CA -1.307 60.014 61.300 0.034 0.000 1.073 88 I CB 1.288 39.257 38.000 -0.052 0.000 1.251 88 I HN 0.527 nan 8.210 nan 0.000 0.426 89 L N 8.593 129.499 121.223 -0.528 0.000 2.265 89 L HA 0.532 4.875 4.340 0.006 0.000 0.289 89 L C -1.079 175.665 176.870 -0.211 0.000 1.033 89 L CA 0.015 54.533 54.840 -0.536 0.000 0.814 89 L CB 0.786 42.289 42.059 -0.927 0.000 1.203 89 L HN 0.683 nan 8.230 nan 0.000 0.423 90 C N 3.990 123.238 119.300 -0.086 0.000 2.369 90 C HA 0.528 4.991 4.460 0.006 0.000 0.358 90 C C 0.046 175.062 174.990 0.044 0.000 1.274 90 C CA -0.673 58.372 59.018 0.045 0.000 1.935 90 C CB -0.181 27.683 27.740 0.205 0.000 2.431 90 C HN 0.884 nan 8.230 nan 0.000 0.545 91 C N 3.748 123.076 119.300 0.046 0.000 2.293 91 C HA 0.626 5.090 4.460 0.006 0.000 0.323 91 C C -0.241 174.782 174.990 0.055 0.000 1.240 91 C CA -0.298 58.728 59.018 0.013 0.000 1.497 91 C CB -0.579 27.159 27.740 -0.003 0.000 2.171 91 C HN 0.874 nan 8.230 nan 0.000 0.465 92 D N 0.794 121.230 120.400 0.060 0.000 2.596 92 D HA 0.326 4.970 4.640 0.006 0.000 0.234 92 D C 0.596 176.942 176.300 0.076 0.000 1.181 92 D CA -0.356 53.705 54.000 0.102 0.000 0.856 92 D CB 2.695 43.595 40.800 0.166 0.000 1.498 92 D HN 0.332 nan 8.370 nan 0.000 0.446 93 V N -0.186 119.789 119.914 0.103 0.000 3.235 93 V HA 0.189 4.313 4.120 0.006 0.000 0.259 93 V C 0.832 176.966 176.094 0.067 0.000 1.133 93 V CA 0.409 62.754 62.300 0.076 0.000 1.128 93 V CB 0.243 32.118 31.823 0.087 0.000 0.757 93 V HN 0.309 nan 8.190 nan 0.000 0.469 94 S N 0.503 116.269 115.700 0.111 0.000 2.474 94 S HA 0.311 4.784 4.470 0.006 0.000 0.321 94 S C 0.790 175.403 174.600 0.022 0.000 1.080 94 S CA -0.432 57.804 58.200 0.059 0.000 1.106 94 S CB 1.344 64.635 63.200 0.152 0.000 0.984 94 S HN 0.512 nan 8.310 nan 0.000 0.464 95 E N 3.454 123.625 120.200 -0.049 0.000 2.107 95 E HA -0.157 4.197 4.350 0.006 0.000 0.191 95 E C 1.474 178.014 176.600 -0.100 0.000 0.982 95 E CA 0.961 57.327 56.400 -0.057 0.000 0.809 95 E CB -0.059 29.602 29.700 -0.064 0.000 0.756 95 E HN 0.934 nan 8.360 nan 0.000 0.459 96 E N -0.262 119.810 120.200 -0.213 0.000 2.058 96 E HA -0.194 4.160 4.350 0.006 0.000 0.194 96 E C 1.864 178.343 176.600 -0.201 0.000 0.997 96 E CA 1.530 57.736 56.400 -0.324 0.000 0.801 96 E CB -0.234 29.088 29.700 -0.629 0.000 0.746 96 E HN 0.397 nan 8.360 nan 0.000 0.450 97 W N 0.319 121.603 121.300 -0.025 0.000 2.409 97 W HA -0.106 4.557 4.660 0.004 0.000 0.299 97 W C 2.658 179.086 176.519 -0.150 0.000 1.203 97 W CA 1.025 58.322 57.345 -0.080 0.000 1.298 97 W CB -0.289 29.205 29.460 0.057 0.000 1.127 97 W HN 0.191 nan 8.180 nan 0.000 0.528 98 T N -2.549 112.073 114.554 0.114 0.000 3.072 98 T HA -0.080 4.273 4.350 0.006 0.000 0.266 98 T C 1.084 175.663 174.700 -0.202 0.000 1.127 98 T CA 1.239 63.296 62.100 -0.072 0.000 1.107 98 T CB -0.693 68.175 68.868 0.001 0.000 0.910 98 T HN 0.249 nan 8.240 nan 0.000 0.513 99 N N 0.860 119.492 118.700 -0.113 0.000 2.142 99 N HA -0.051 4.693 4.740 0.006 0.000 0.186 99 N C 1.715 177.136 175.510 -0.147 0.000 1.023 99 N CA 1.036 54.010 53.050 -0.127 0.000 0.852 99 N CB -0.238 38.197 38.487 -0.087 0.000 0.998 99 N HN 0.199 nan 8.380 nan 0.000 0.424 100 V N 1.472 121.332 119.914 -0.091 0.000 2.343 100 V HA -0.218 3.906 4.120 0.006 0.000 0.247 100 V C 2.394 178.406 176.094 -0.136 0.000 1.051 100 V CA 1.867 64.137 62.300 -0.051 0.000 1.036 100 V CB -0.923 30.904 31.823 0.007 0.000 0.654 100 V HN 0.323 nan 8.190 nan 0.000 0.451 101 A N 0.255 122.866 122.820 -0.348 0.000 1.873 101 A HA -0.314 4.010 4.320 0.006 0.000 0.218 101 A C 2.426 179.266 177.584 -1.241 0.000 1.193 101 A CA 2.424 54.015 52.037 -0.743 0.000 0.629 101 A CB -0.642 17.850 19.000 -0.846 0.000 0.826 101 A HN 0.489 nan 8.150 nan 0.000 0.447 102 R N -0.138 119.708 120.500 -1.090 0.000 2.120 102 R HA -0.154 4.189 4.340 0.006 0.000 0.234 102 R C 2.282 178.434 176.300 -0.247 0.000 1.123 102 R CA 1.735 57.447 56.100 -0.648 0.000 0.975 102 R CB -0.269 29.876 30.300 -0.258 0.000 0.866 102 R HN 0.605 nan 8.270 nan 0.000 0.446 103 K N -0.284 119.970 120.400 -0.244 0.000 2.034 103 K HA -0.244 4.079 4.320 0.006 0.000 0.214 103 K C 1.650 178.083 176.600 -0.278 0.000 1.051 103 K CA 2.052 58.198 56.287 -0.235 0.000 0.931 103 K CB -0.289 32.048 32.500 -0.272 0.000 0.715 103 K HN 0.261 nan 8.250 nan 0.000 0.446 104 Y N -0.839 119.357 120.300 -0.174 0.000 2.314 104 Y HA -0.170 4.383 4.550 0.006 0.000 0.293 104 Y C 2.180 178.110 175.900 0.050 0.000 1.129 104 Y CA 0.866 58.909 58.100 -0.095 0.000 1.201 104 Y CB -0.254 38.107 38.460 -0.164 0.000 0.999 104 Y HN 0.210 nan 8.280 nan 0.000 0.541 105 W N 0.782 122.116 121.300 0.057 0.000 2.338 105 W HA -0.199 4.464 4.660 0.005 0.000 0.304 105 W C 2.423 178.943 176.519 0.003 0.000 1.212 105 W CA 1.250 58.605 57.345 0.017 0.000 1.264 105 W CB -1.094 28.371 29.460 0.009 0.000 1.142 105 W HN 0.079 nan 8.180 nan 0.000 0.512 106 K N 0.584 121.110 120.400 0.211 0.000 2.062 106 K HA -0.182 4.141 4.320 0.006 0.000 0.205 106 K C 1.975 178.604 176.600 0.050 0.000 1.051 106 K CA 1.603 57.949 56.287 0.097 0.000 0.941 106 K CB -0.338 32.185 32.500 0.037 0.000 0.719 106 K HN 0.002 nan 8.250 nan 0.000 0.440 107 E N 0.211 120.416 120.200 0.009 0.000 2.160 107 E HA -0.163 4.191 4.350 0.006 0.000 0.195 107 E C 1.184 177.820 176.600 0.059 0.000 0.991 107 E CA 0.996 57.390 56.400 -0.010 0.000 0.810 107 E CB 0.153 29.794 29.700 -0.098 0.000 0.742 107 E HN 0.338 nan 8.360 nan 0.000 0.466 108 N N -0.847 117.919 118.700 0.111 0.000 2.280 108 N HA 0.011 4.755 4.740 0.006 0.000 0.192 108 N C 0.594 176.166 175.510 0.103 0.000 1.109 108 N CA 0.794 53.925 53.050 0.135 0.000 0.855 108 N CB 1.268 39.874 38.487 0.198 0.000 0.974 108 N HN 0.232 nan 8.380 nan 0.000 0.482 109 G N 1.446 110.298 108.800 0.086 0.000 2.221 109 G HA2 -0.238 3.726 3.960 0.006 0.000 0.265 109 G HA3 -0.238 3.726 3.960 0.006 0.000 0.265 109 G C 0.560 175.492 174.900 0.053 0.000 1.041 109 G CA 0.073 45.210 45.100 0.060 0.000 0.807 109 G HN 0.346 nan 8.290 nan 0.000 0.502 110 L N -0.914 120.350 121.223 0.068 0.000 2.693 110 L HA 0.257 4.601 4.340 0.006 0.000 0.235 110 L C 2.288 179.130 176.870 -0.047 0.000 1.127 110 L CA 0.241 55.091 54.840 0.017 0.000 0.914 110 L CB -0.034 42.034 42.059 0.016 0.000 1.193 110 L HN 0.305 nan 8.230 nan 0.000 0.502 111 E N 1.396 121.595 120.200 -0.001 0.000 2.130 111 E HA -0.277 4.076 4.350 0.006 0.000 0.196 111 E C 1.686 178.208 176.600 -0.130 0.000 0.998 111 E CA 1.884 58.258 56.400 -0.043 0.000 0.806 111 E CB -0.229 29.495 29.700 0.040 0.000 0.738 111 E HN 0.729 nan 8.360 nan 0.000 0.459 112 N N 0.999 119.648 118.700 -0.086 0.000 2.205 112 N HA -0.213 4.531 4.740 0.006 0.000 0.186 112 N C 1.470 176.920 175.510 -0.101 0.000 1.015 112 N CA 1.213 54.204 53.050 -0.098 0.000 0.862 112 N CB -0.074 38.389 38.487 -0.040 0.000 0.986 112 N HN 0.018 nan 8.380 nan 0.000 0.429 113 K N -0.341 120.020 120.400 -0.065 0.000 2.418 113 K HA 0.165 4.489 4.320 0.006 0.000 0.195 113 K C 0.040 176.648 176.600 0.013 0.000 1.035 113 K CA 0.343 56.640 56.287 0.015 0.000 1.003 113 K CB 0.267 32.770 32.500 0.004 0.000 0.793 113 K HN 0.316 nan 8.250 nan 0.000 0.494 114 I N 1.104 121.550 120.570 -0.207 0.000 2.377 114 I HA 0.248 4.421 4.170 0.006 0.000 0.293 114 I C -0.518 175.392 176.117 -0.344 0.000 0.987 114 I CA -0.894 60.213 61.300 -0.322 0.000 1.185 114 I CB 0.994 38.492 38.000 -0.837 0.000 1.341 114 I HN -0.242 nan 8.210 nan 0.000 0.455 115 F N 5.919 125.681 119.950 -0.313 0.000 2.556 115 F HA 0.723 5.254 4.527 0.007 0.000 0.327 115 F C -0.424 175.275 175.800 -0.168 0.000 1.059 115 F CA -0.990 56.884 58.000 -0.209 0.000 0.953 115 F CB 1.732 40.556 39.000 -0.294 0.000 1.227 115 F HN 0.169 nan 8.300 nan 0.000 0.478 116 L N 2.562 123.865 121.223 0.134 0.000 2.493 116 L HA 0.645 4.989 4.340 0.006 0.000 0.265 116 L C -1.509 175.376 176.870 0.025 0.000 0.954 116 L CA -0.583 54.320 54.840 0.106 0.000 0.844 116 L CB 1.752 43.931 42.059 0.199 0.000 1.302 116 L HN 0.538 nan 8.230 nan 0.000 0.405 117 K N 4.500 124.829 120.400 -0.118 0.000 2.507 117 K HA 0.671 4.994 4.320 0.006 0.000 0.252 117 K C -1.793 174.663 176.600 -0.240 0.000 0.943 117 K CA -0.296 55.761 56.287 -0.384 0.000 0.808 117 K CB 1.223 33.149 32.500 -0.957 0.000 1.142 117 K HN 0.669 nan 8.250 nan 0.000 0.426 118 L N 3.348 124.455 121.223 -0.192 0.000 2.357 118 L HA 0.809 5.153 4.340 0.006 0.000 0.273 118 L C 0.737 177.537 176.870 -0.115 0.000 1.080 118 L CA 0.199 54.979 54.840 -0.100 0.000 0.803 118 L CB 1.385 43.413 42.059 -0.052 0.000 1.174 118 L HN 0.953 nan 8.230 nan 0.000 0.443 119 G N 0.962 109.730 108.800 -0.054 0.000 2.331 119 G HA2 -0.144 3.820 3.960 0.006 0.000 0.479 119 G HA3 -0.144 3.820 3.960 0.006 0.000 0.479 119 G C -0.809 174.091 174.900 -0.001 0.000 1.262 119 G CA -0.377 44.702 45.100 -0.034 0.000 1.029 119 G HN 0.593 nan 8.290 nan 0.000 0.487 120 S N 0.345 116.054 115.700 0.016 0.000 2.509 120 S HA 0.462 4.935 4.470 0.006 0.000 0.287 120 S C 1.741 176.387 174.600 0.077 0.000 1.248 120 S CA 0.906 59.140 58.200 0.056 0.000 1.089 120 S CB 0.595 63.823 63.200 0.047 0.000 0.900 120 S HN 2.101 nan 8.310 nan 0.000 0.496 121 A N 5.779 128.685 122.820 0.144 0.000 2.015 121 A HA 0.025 4.348 4.320 0.006 0.000 0.219 121 A C 1.977 179.730 177.584 0.281 0.000 1.163 121 A CA 0.991 53.138 52.037 0.185 0.000 0.646 121 A CB -0.459 18.641 19.000 0.167 0.000 0.806 121 A HN 0.874 nan 8.150 nan 0.000 0.448 122 L N -0.894 120.490 121.223 0.268 0.000 2.056 122 L HA -0.204 4.139 4.340 0.006 0.000 0.207 122 L C 2.599 179.536 176.870 0.112 0.000 1.078 122 L CA 1.672 56.598 54.840 0.143 0.000 0.749 122 L CB -0.504 41.536 42.059 -0.030 0.000 0.901 122 L HN 0.456 nan 8.230 nan 0.000 0.433 123 E N -0.555 119.699 120.200 0.090 0.000 2.031 123 E HA -0.192 4.162 4.350 0.006 0.000 0.193 123 E C 2.075 178.749 176.600 0.123 0.000 0.994 123 E CA 1.850 58.302 56.400 0.087 0.000 0.800 123 E CB -0.151 29.585 29.700 0.060 0.000 0.752 123 E HN 0.413 nan 8.360 nan 0.000 0.447 124 T N 1.687 116.298 114.554 0.095 0.000 2.624 124 T HA -0.198 4.156 4.350 0.006 0.000 0.268 124 T C 1.943 176.798 174.700 0.259 0.000 1.041 124 T CA 1.262 63.422 62.100 0.099 0.000 1.159 124 T CB -0.313 68.525 68.868 -0.050 0.000 0.863 124 T HN 0.089 nan 8.240 nan 0.000 0.434 125 L N 0.518 121.880 121.223 0.232 0.000 2.109 125 L HA -0.057 4.287 4.340 0.006 0.000 0.207 125 L C 2.858 179.856 176.870 0.214 0.000 1.086 125 L CA 0.927 55.922 54.840 0.259 0.000 0.760 125 L CB -0.551 41.667 42.059 0.265 0.000 0.910 125 L HN 0.173 nan 8.230 nan 0.000 0.437 126 Q N 0.389 120.292 119.800 0.171 0.000 2.084 126 Q HA -0.153 4.190 4.340 0.006 0.000 0.202 126 Q C 2.147 178.238 176.000 0.152 0.000 0.978 126 Q CA 1.833 57.717 55.803 0.133 0.000 0.844 126 Q CB -0.410 28.387 28.738 0.099 0.000 0.898 126 Q HN 0.294 nan 8.270 nan 0.000 0.426 127 V N 0.242 120.275 119.914 0.198 0.000 2.295 127 V HA -0.236 3.887 4.120 0.006 0.000 0.246 127 V C 2.208 178.425 176.094 0.204 0.000 1.049 127 V CA 1.594 64.024 62.300 0.218 0.000 1.024 127 V CB -0.634 31.387 31.823 0.330 0.000 0.648 127 V HN 0.337 nan 8.190 nan 0.000 0.447 128 L N -0.514 120.868 121.223 0.265 0.000 2.083 128 L HA -0.106 4.237 4.340 0.006 0.000 0.209 128 L C 2.095 179.079 176.870 0.190 0.000 1.083 128 L CA 1.761 56.739 54.840 0.229 0.000 0.752 128 L CB -0.492 41.748 42.059 0.302 0.000 0.899 128 L HN 0.221 nan 8.230 nan 0.000 0.433 129 I N -0.651 120.016 120.570 0.162 0.000 2.179 129 I HA -0.281 3.892 4.170 0.006 0.000 0.242 129 I C 1.714 177.893 176.117 0.104 0.000 1.088 129 I CA 1.399 62.766 61.300 0.112 0.000 1.357 129 I CB -0.354 37.699 38.000 0.089 0.000 1.051 129 I HN 0.238 nan 8.210 nan 0.000 0.409 130 D N 0.324 120.787 120.400 0.106 0.000 2.323 130 D HA 0.006 4.649 4.640 0.006 0.000 0.209 130 D C 0.771 177.130 176.300 0.099 0.000 0.973 130 D CA 0.405 54.458 54.000 0.088 0.000 0.874 130 D CB -0.056 40.789 40.800 0.075 0.000 0.930 130 D HN 0.130 nan 8.370 nan 0.000 0.521 131 S N 1.139 116.915 115.700 0.127 0.000 2.546 131 S HA -0.000 4.473 4.470 0.006 0.000 0.290 131 S C 1.375 176.092 174.600 0.195 0.000 1.262 131 S CA 0.054 58.314 58.200 0.101 0.000 1.083 131 S CB 1.111 64.341 63.200 0.049 0.000 0.859 131 S HN 0.142 nan 8.310 nan 0.000 0.495 132 K N 1.471 121.920 120.400 0.082 0.000 2.305 132 K HA 0.020 4.343 4.320 0.006 0.000 0.199 132 K C 0.740 177.385 176.600 0.075 0.000 1.047 132 K CA 0.517 56.880 56.287 0.125 0.000 0.976 132 K CB 0.121 32.652 32.500 0.051 0.000 0.765 132 K HN 0.701 nan 8.250 nan 0.000 0.474 133 S N -0.542 115.004 115.700 -0.256 0.000 2.564 133 S HA 0.607 5.080 4.470 0.006 0.000 0.274 133 S C -0.726 173.260 174.600 -1.024 0.000 1.124 133 S CA -1.164 56.640 58.200 -0.661 0.000 0.869 133 S CB 1.948 64.958 63.200 -0.317 0.000 1.105 133 S HN 0.117 nan 8.310 nan 0.000 0.472 134 A N 3.029 125.038 122.820 -1.352 0.000 2.548 134 A HA 0.515 4.838 4.320 0.006 0.000 0.247 134 A C -1.868 175.363 177.584 -0.588 0.000 1.067 134 A CA -0.705 50.747 52.037 -0.974 0.000 0.757 134 A CB -0.960 17.680 19.000 -0.600 0.000 0.996 134 A HN 0.707 nan 8.150 nan 0.000 0.504 135 P HA 0.072 nan 4.420 nan 0.000 0.272 135 P C 1.084 178.021 177.300 -0.605 0.000 1.223 135 P CA 0.277 62.972 63.100 -0.676 0.000 0.784 135 P CB 0.705 31.699 31.700 -1.177 0.000 0.923 136 S N 1.522 117.012 115.700 -0.350 0.000 2.389 136 S HA -0.196 4.277 4.470 0.006 0.000 0.231 136 S C 1.623 176.206 174.600 -0.027 0.000 1.052 136 S CA 1.308 59.437 58.200 -0.118 0.000 1.053 136 S CB -1.422 61.796 63.200 0.030 0.000 0.886 136 S HN 0.742 nan 8.310 nan 0.000 0.456 137 W N 0.931 122.279 121.300 0.081 0.000 3.180 137 W HA 0.670 5.331 4.660 0.001 0.000 0.254 137 W C 1.246 177.883 176.519 0.195 0.000 1.318 137 W CA 0.094 57.517 57.345 0.131 0.000 1.608 137 W CB -0.466 29.045 29.460 0.084 0.000 1.124 137 W HN 0.480 nan 8.180 nan 0.000 0.694 138 A N 0.642 123.373 122.820 -0.149 0.000 2.585 138 A HA 0.205 4.528 4.320 0.006 0.000 0.266 138 A C 0.629 178.195 177.584 -0.031 0.000 1.178 138 A CA -0.159 51.821 52.037 -0.096 0.000 0.966 138 A CB -0.432 18.405 19.000 -0.272 0.000 1.170 138 A HN 0.016 nan 8.150 nan 0.000 0.558 139 S N 0.853 116.555 115.700 0.004 0.000 2.537 139 S HA 0.275 4.748 4.470 0.006 0.000 0.286 139 S C 0.567 175.287 174.600 0.200 0.000 1.299 139 S CA 0.558 58.781 58.200 0.038 0.000 1.067 139 S CB 0.052 63.259 63.200 0.010 0.000 0.864 139 S HN 0.438 nan 8.310 nan 0.000 0.494 140 D N 1.920 122.400 120.400 0.134 0.000 3.077 140 D HA -0.184 4.459 4.640 0.006 0.000 0.212 140 D C -0.160 176.203 176.300 0.104 0.000 1.125 140 D CA 1.333 55.433 54.000 0.166 0.000 0.970 140 D CB -1.200 39.758 40.800 0.264 0.000 1.110 140 D HN 0.548 nan 8.370 nan 0.000 0.419 141 F N 0.454 120.239 119.950 -0.274 0.000 2.376 141 F HA 0.606 5.135 4.527 0.004 0.000 0.234 141 F C 0.181 175.837 175.800 -0.241 0.000 1.010 141 F CA 1.395 59.072 58.000 -0.538 0.000 1.100 141 F CB 0.053 38.395 39.000 -1.097 0.000 1.360 141 F HN 0.005 nan 8.300 nan 0.000 0.649 142 A N -0.615 122.080 122.820 -0.209 0.000 2.567 142 A HA 0.587 4.910 4.320 0.006 0.000 0.291 142 A C -1.869 175.809 177.584 0.156 0.000 1.048 142 A CA 0.024 51.939 52.037 -0.203 0.000 0.661 142 A CB 0.429 19.070 19.000 -0.598 0.000 1.288 142 A HN 0.924 nan 8.150 nan 0.000 0.424 143 F N -1.613 118.270 119.950 -0.112 0.000 2.773 143 F HA 0.783 5.312 4.527 0.003 0.000 0.314 143 F C 0.278 176.049 175.800 -0.049 0.000 1.160 143 F CA -0.136 57.826 58.000 -0.063 0.000 0.920 143 F CB 0.713 39.655 39.000 -0.097 0.000 1.323 143 F HN 2.453 nan 8.300 nan 0.000 0.457 144 G N 0.874 109.676 108.800 0.003 0.000 2.814 144 G HA2 0.088 4.051 3.960 0.006 0.000 0.677 144 G HA3 0.088 4.051 3.960 0.006 0.000 0.677 144 G C -3.258 171.594 174.900 -0.080 0.000 1.429 144 G CA -0.656 44.388 45.100 -0.094 0.000 0.868 144 G HN 0.693 nan 8.290 nan 0.000 0.553 145 P HA 0.386 nan 4.420 nan 0.000 0.272 145 P C 0.332 177.589 177.300 -0.073 0.000 1.223 145 P CA 0.950 64.026 63.100 -0.040 0.000 0.784 145 P CB 0.760 32.440 31.700 -0.033 0.000 0.923 146 S N -0.233 115.439 115.700 -0.047 0.000 3.711 146 S HA -0.122 4.352 4.470 0.006 0.000 0.374 146 S C 0.848 175.390 174.600 -0.096 0.000 0.969 146 S CA 1.092 59.257 58.200 -0.059 0.000 1.198 146 S CB -2.246 60.914 63.200 -0.066 0.000 0.903 146 S HN 0.761 nan 8.310 nan 0.000 0.493 147 S N -1.496 114.145 115.700 -0.098 0.000 2.604 147 S HA 0.409 4.882 4.470 0.006 0.000 0.235 147 S C 0.284 174.769 174.600 -0.192 0.000 1.043 147 S CA -0.447 57.649 58.200 -0.173 0.000 0.997 147 S CB 0.524 63.591 63.200 -0.223 0.000 0.956 147 S HN 0.439 nan 8.310 nan 0.000 0.535 148 I N 2.994 123.499 120.570 -0.108 0.000 2.441 148 I HA 0.459 4.633 4.170 0.006 0.000 0.295 148 I C 0.165 176.233 176.117 -0.081 0.000 0.994 148 I CA -0.582 60.632 61.300 -0.143 0.000 1.144 148 I CB 1.530 39.453 38.000 -0.128 0.000 1.314 148 I HN -0.001 nan 8.210 nan 0.000 0.445 149 D N 3.796 124.122 120.400 -0.123 0.000 2.201 149 D HA 0.084 4.727 4.640 0.006 0.000 0.209 149 D C 0.354 176.643 176.300 -0.019 0.000 0.961 149 D CA 1.251 55.211 54.000 -0.066 0.000 0.861 149 D CB 0.656 41.405 40.800 -0.084 0.000 0.997 149 D HN 0.409 nan 8.370 nan 0.000 0.486 150 L N -1.982 119.199 121.223 -0.069 0.000 2.466 150 L HA 0.545 4.889 4.340 0.006 0.000 0.258 150 L C -1.655 175.146 176.870 -0.115 0.000 0.973 150 L CA -0.998 53.839 54.840 -0.006 0.000 0.826 150 L CB 1.567 43.625 42.059 -0.000 0.000 1.372 150 L HN -0.340 nan 8.230 nan 0.000 0.409 151 F N 2.807 122.740 119.950 -0.028 0.000 2.470 151 F HA 0.676 5.209 4.527 0.009 0.000 0.329 151 F C -0.649 175.178 175.800 0.045 0.000 1.072 151 F CA -0.192 57.791 58.000 -0.029 0.000 0.989 151 F CB 1.995 40.984 39.000 -0.018 0.000 1.193 151 F HN 0.510 nan 8.300 nan 0.000 0.481 152 F N 4.439 124.385 119.950 -0.006 0.000 2.403 152 F HA 0.522 5.054 4.527 0.008 0.000 0.355 152 F C -1.385 174.442 175.800 0.046 0.000 1.119 152 F CA -1.353 56.685 58.000 0.063 0.000 1.007 152 F CB 0.940 40.005 39.000 0.109 0.000 1.194 152 F HN 0.210 nan 8.300 nan 0.000 0.443 153 L N 6.439 127.396 121.223 -0.445 0.000 2.257 153 L HA 0.436 4.779 4.340 0.006 0.000 0.290 153 L C -0.695 175.681 176.870 -0.824 0.000 1.044 153 L CA 0.417 54.875 54.840 -0.637 0.000 0.810 153 L CB 0.697 42.323 42.059 -0.722 0.000 1.193 153 L HN 0.670 nan 8.230 nan 0.000 0.425 154 D N 3.438 123.479 120.400 -0.599 0.000 3.279 154 D HA 0.419 5.062 4.640 0.006 0.000 0.336 154 D C -0.165 176.065 176.300 -0.116 0.000 1.512 154 D CA 0.492 54.282 54.000 -0.349 0.000 0.754 154 D CB 0.567 41.095 40.800 -0.454 0.000 1.278 154 D HN 0.628 nan 8.370 nan 0.000 0.553 155 A N -0.075 122.699 122.820 -0.076 0.000 3.696 155 A HA 0.496 4.820 4.320 0.006 0.000 0.156 155 A C -0.240 177.380 177.584 0.060 0.000 1.732 155 A CA -0.351 51.674 52.037 -0.019 0.000 1.004 155 A CB 0.031 18.958 19.000 -0.122 0.000 1.799 155 A HN 0.260 nan 8.150 nan 0.000 0.665 156 D N 0.261 120.730 120.400 0.116 0.000 2.339 156 D HA 0.121 4.765 4.640 0.006 0.000 0.256 156 D C 0.093 176.389 176.300 -0.008 0.000 1.214 156 D CA -0.406 53.624 54.000 0.049 0.000 0.877 156 D CB 1.078 41.930 40.800 0.087 0.000 1.111 156 D HN 0.271 nan 8.370 nan 0.000 0.478 157 K N 2.802 122.995 120.400 -0.345 0.000 2.103 157 K HA -0.204 4.120 4.320 0.006 0.000 0.207 157 K C 1.704 178.009 176.600 -0.492 0.000 1.048 157 K CA 1.264 57.054 56.287 -0.827 0.000 0.930 157 K CB -0.360 31.424 32.500 -1.192 0.000 0.716 157 K HN 0.796 nan 8.250 nan 0.000 0.444 158 E N 0.307 120.359 120.200 -0.248 0.000 2.418 158 E HA -0.086 4.268 4.350 0.006 0.000 0.197 158 E C 1.014 177.577 176.600 -0.062 0.000 1.026 158 E CA 0.710 57.025 56.400 -0.141 0.000 0.862 158 E CB -0.085 29.562 29.700 -0.089 0.000 0.799 158 E HN 0.154 nan 8.360 nan 0.000 0.518 159 N N -0.483 118.212 118.700 -0.009 0.000 2.236 159 N HA 0.008 4.752 4.740 0.006 0.000 0.196 159 N C 0.489 176.036 175.510 0.061 0.000 1.114 159 N CA -0.035 52.971 53.050 -0.072 0.000 0.859 159 N CB 0.098 38.421 38.487 -0.274 0.000 0.982 159 N HN 0.144 nan 8.380 nan 0.000 0.493 160 Y N 2.206 122.509 120.300 0.004 0.000 2.096 160 Y HA -0.165 4.387 4.550 0.003 0.000 0.278 160 Y C -0.378 175.630 175.900 0.181 0.000 1.192 160 Y CA 1.255 59.358 58.100 0.004 0.000 1.143 160 Y CB -1.712 36.536 38.460 -0.352 0.000 0.963 160 Y HN 0.215 nan 8.280 nan 0.000 0.505 161 P HA -0.085 nan 4.420 nan 0.000 0.223 161 P C 0.863 178.274 177.300 0.185 0.000 1.151 161 P CA 1.454 64.724 63.100 0.283 0.000 0.787 161 P CB 0.085 31.882 31.700 0.161 0.000 0.788 162 N N -1.135 117.591 118.700 0.043 0.000 2.395 162 N HA -0.059 4.685 4.740 0.006 0.000 0.175 162 N C 1.766 177.225 175.510 -0.085 0.000 1.029 162 N CA 0.784 53.794 53.050 -0.068 0.000 0.897 162 N CB -0.578 37.795 38.487 -0.191 0.000 0.991 162 N HN 0.193 nan 8.380 nan 0.000 0.441 163 Y N 0.531 120.874 120.300 0.071 0.000 2.200 163 Y HA -0.174 4.384 4.550 0.013 0.000 0.290 163 Y C 2.340 178.248 175.900 0.014 0.000 1.137 163 Y CA 0.646 58.750 58.100 0.007 0.000 1.163 163 Y CB -0.951 37.465 38.460 -0.074 0.000 0.988 163 Y HN 0.065 nan 8.280 nan 0.000 0.518 164 Y N 1.799 122.199 120.300 0.166 0.000 2.040 164 Y HA -0.243 4.308 4.550 0.001 0.000 0.275 164 Y C -0.498 175.403 175.900 0.002 0.000 1.171 164 Y CA 2.060 60.231 58.100 0.118 0.000 1.123 164 Y CB -1.726 36.844 38.460 0.182 0.000 0.963 164 Y HN 0.041 nan 8.280 nan 0.000 0.493 165 P HA -0.199 nan 4.420 nan 0.000 0.216 165 P C 1.792 178.990 177.300 -0.170 0.000 1.150 165 P CA 2.069 65.069 63.100 -0.167 0.000 0.837 165 P CB -0.253 31.432 31.700 -0.025 0.000 0.786 166 L N -1.106 120.062 121.223 -0.092 0.000 2.027 166 L HA -0.119 4.224 4.340 0.006 0.000 0.206 166 L C 2.850 179.619 176.870 -0.168 0.000 1.074 166 L CA 1.197 56.000 54.840 -0.061 0.000 0.745 166 L CB -1.011 41.070 42.059 0.036 0.000 0.898 166 L HN -0.171 nan 8.230 nan 0.000 0.433 167 I N -0.315 120.043 120.570 -0.353 0.000 2.145 167 I HA -0.351 3.823 4.170 0.006 0.000 0.244 167 I C 2.482 178.282 176.117 -0.528 0.000 1.075 167 I CA 1.438 62.244 61.300 -0.824 0.000 1.332 167 I CB -0.276 37.204 38.000 -0.866 0.000 1.033 167 I HN 0.195 nan 8.210 nan 0.000 0.410 168 L N 0.328 121.288 121.223 -0.438 0.000 2.093 168 L HA -0.180 4.164 4.340 0.006 0.000 0.208 168 L C 2.442 179.206 176.870 -0.177 0.000 1.085 168 L CA 1.698 56.340 54.840 -0.330 0.000 0.755 168 L CB -0.675 41.108 42.059 -0.460 0.000 0.904 168 L HN 0.074 nan 8.230 nan 0.000 0.435 169 K N -0.463 119.850 120.400 -0.146 0.000 2.032 169 K HA -0.141 4.182 4.320 0.006 0.000 0.209 169 K C 2.098 178.687 176.600 -0.017 0.000 1.048 169 K CA 1.607 57.854 56.287 -0.066 0.000 0.927 169 K CB -0.470 32.006 32.500 -0.040 0.000 0.712 169 K HN 0.303 nan 8.250 nan 0.000 0.441 170 L N 0.554 121.795 121.223 0.029 0.000 2.209 170 L HA 0.008 4.351 4.340 0.006 0.000 0.207 170 L C 1.036 178.004 176.870 0.163 0.000 1.094 170 L CA 0.027 54.954 54.840 0.145 0.000 0.790 170 L CB -0.104 42.171 42.059 0.360 0.000 0.932 170 L HN 0.053 nan 8.230 nan 0.000 0.447 171 L N 1.110 122.436 121.223 0.171 0.000 2.525 171 L HA -0.034 4.309 4.340 0.006 0.000 0.278 171 L C 0.519 177.410 176.870 0.035 0.000 1.218 171 L CA 0.303 55.228 54.840 0.141 0.000 0.878 171 L CB 0.224 42.338 42.059 0.092 0.000 1.127 171 L HN 0.117 nan 8.230 nan 0.000 0.492 172 K N 3.913 124.321 120.400 0.014 0.000 2.258 172 K HA 0.204 4.528 4.320 0.006 0.000 0.264 172 K C -2.255 174.338 176.600 -0.012 0.000 1.007 172 K CA -1.604 54.672 56.287 -0.019 0.000 0.941 172 K CB 0.122 32.599 32.500 -0.037 0.000 0.966 172 K HN 0.279 nan 8.250 nan 0.000 0.480 173 P HA -0.080 nan 4.420 nan 0.000 0.263 173 P C 0.492 177.786 177.300 -0.011 0.000 1.195 173 P CA 0.996 64.086 63.100 -0.017 0.000 0.762 173 P CB 0.480 32.167 31.700 -0.022 0.000 0.799 174 G N 2.083 110.883 108.800 -0.002 0.000 2.213 174 G HA2 -0.161 3.802 3.960 0.006 0.000 0.236 174 G HA3 -0.161 3.802 3.960 0.006 0.000 0.236 174 G C 0.639 175.547 174.900 0.014 0.000 0.991 174 G CA -0.218 44.885 45.100 0.004 0.000 0.629 174 G HN 0.872 nan 8.290 nan 0.000 0.517 175 G N -0.433 108.379 108.800 0.019 0.000 2.606 175 G HA2 0.600 4.563 3.960 0.006 0.000 0.252 175 G HA3 0.600 4.563 3.960 0.006 0.000 0.252 175 G C -0.438 174.502 174.900 0.066 0.000 1.206 175 G CA 0.240 45.364 45.100 0.041 0.000 0.861 175 G HN 1.172 nan 8.290 nan 0.000 0.561 176 L N 1.098 122.377 121.223 0.092 0.000 2.349 176 L HA 0.613 4.957 4.340 0.006 0.000 0.278 176 L C -0.740 176.235 176.870 0.174 0.000 0.996 176 L CA -0.995 53.913 54.840 0.113 0.000 0.825 176 L CB 1.799 43.911 42.059 0.089 0.000 1.243 176 L HN 0.441 nan 8.230 nan 0.000 0.412 177 L N 6.488 127.818 121.223 0.180 0.000 2.276 177 L HA 0.601 4.944 4.340 0.006 0.000 0.286 177 L C -0.965 176.048 176.870 0.238 0.000 1.061 177 L CA 0.182 55.153 54.840 0.219 0.000 0.807 177 L CB 0.786 42.949 42.059 0.173 0.000 1.177 177 L HN 0.573 nan 8.230 nan 0.000 0.429 178 I N 5.873 126.617 120.570 0.291 0.000 2.330 178 I HA 0.558 4.732 4.170 0.006 0.000 0.289 178 I C -0.084 176.212 176.117 0.299 0.000 1.001 178 I CA -0.550 60.966 61.300 0.359 0.000 1.193 178 I CB 1.491 39.787 38.000 0.493 0.000 1.345 178 I HN 0.799 nan 8.210 nan 0.000 0.461 179 A N 4.799 127.750 122.820 0.218 0.000 2.287 179 A HA 0.489 4.812 4.320 0.006 0.000 0.317 179 A C -0.706 176.929 177.584 0.084 0.000 1.220 179 A CA -0.544 51.490 52.037 -0.004 0.000 0.835 179 A CB 0.873 19.872 19.000 -0.001 0.000 1.180 179 A HN 0.665 nan 8.150 nan 0.000 0.500 180 D N 1.153 121.524 120.400 -0.048 0.000 2.329 180 D HA 0.325 4.968 4.640 0.006 0.000 0.246 180 D C 0.296 176.698 176.300 0.171 0.000 1.111 180 D CA 0.580 54.653 54.000 0.120 0.000 0.941 180 D CB 0.299 41.114 40.800 0.025 0.000 1.169 180 D HN 0.634 nan 8.370 nan 0.000 0.441 181 N N -0.071 118.748 118.700 0.198 0.000 2.754 181 N HA -0.205 4.539 4.740 0.006 0.000 0.248 181 N C 0.766 176.378 175.510 0.169 0.000 1.093 181 N CA 0.602 53.779 53.050 0.211 0.000 0.699 181 N CB -1.164 37.431 38.487 0.180 0.000 1.016 181 N HN 0.233 nan 8.380 nan 0.000 0.552 182 V N -3.709 116.322 119.914 0.195 0.000 3.306 182 V HA 0.078 4.201 4.120 0.006 0.000 0.264 182 V C 1.432 177.629 176.094 0.171 0.000 1.149 182 V CA 1.095 63.514 62.300 0.198 0.000 1.143 182 V CB -0.137 31.840 31.823 0.257 0.000 0.767 182 V HN 0.421 nan 8.190 nan 0.000 0.476 183 L N -1.743 119.584 121.223 0.174 0.000 2.556 183 L HA 0.293 4.636 4.340 0.006 0.000 0.226 183 L C 1.263 178.255 176.870 0.204 0.000 1.089 183 L CA 0.119 55.048 54.840 0.148 0.000 0.864 183 L CB -0.082 42.036 42.059 0.098 0.000 1.067 183 L HN 0.515 nan 8.230 nan 0.000 0.477 184 W N 3.127 124.401 121.300 -0.043 0.000 6.562 184 W HA -0.345 4.321 4.660 0.010 0.000 0.418 184 W C 0.284 176.742 176.519 -0.103 0.000 1.645 184 W CA 0.536 57.828 57.345 -0.088 0.000 1.086 184 W CB -0.860 28.528 29.460 -0.119 0.000 2.865 184 W HN 0.473 nan 8.180 nan 0.000 1.517 185 D N 0.371 120.699 120.400 -0.119 0.000 2.911 185 D HA -0.212 4.431 4.640 0.006 0.000 0.227 185 D C 1.285 177.501 176.300 -0.141 0.000 1.164 185 D CA 3.091 56.971 54.000 -0.200 0.000 0.782 185 D CB -1.152 39.420 40.800 -0.380 0.000 1.094 185 D HN 1.028 nan 8.370 nan 0.000 0.425 186 G N -1.675 107.092 108.800 -0.055 0.000 2.284 186 G HA2 -0.384 3.580 3.960 0.006 0.000 0.247 186 G HA3 -0.384 3.580 3.960 0.006 0.000 0.247 186 G C 1.266 176.148 174.900 -0.030 0.000 1.012 186 G CA 1.030 46.112 45.100 -0.030 0.000 0.618 186 G HN 1.275 nan 8.290 nan 0.000 0.521 187 S N 0.581 116.212 115.700 -0.115 0.000 2.465 187 S HA -0.073 4.400 4.470 0.006 0.000 0.241 187 S C 2.519 177.129 174.600 0.016 0.000 1.000 187 S CA 2.540 60.629 58.200 -0.185 0.000 0.964 187 S CB -0.681 62.210 63.200 -0.515 0.000 0.763 187 S HN 1.781 nan 8.310 nan 0.000 0.512 188 V N -0.263 119.692 119.914 0.068 0.000 2.515 188 V HA 0.127 4.250 4.120 0.006 0.000 0.250 188 V C 2.732 178.864 176.094 0.063 0.000 1.058 188 V CA 1.207 63.558 62.300 0.084 0.000 1.064 188 V CB -1.720 30.156 31.823 0.089 0.000 0.675 188 V HN 0.541 nan 8.190 nan 0.000 0.461 189 A N 0.407 123.258 122.820 0.052 0.000 1.968 189 A HA -0.071 4.252 4.320 0.006 0.000 0.217 189 A C 1.447 179.063 177.584 0.054 0.000 1.169 189 A CA 1.230 53.291 52.037 0.040 0.000 0.638 189 A CB -0.505 18.511 19.000 0.027 0.000 0.812 189 A HN 0.586 nan 8.150 nan 0.000 0.446 190 D N 0.246 120.699 120.400 0.090 0.000 2.393 190 D HA 0.298 4.941 4.640 0.006 0.000 0.232 190 D C 0.584 176.961 176.300 0.129 0.000 1.192 190 D CA -0.229 53.842 54.000 0.118 0.000 0.882 190 D CB 0.366 41.287 40.800 0.203 0.000 1.038 190 D HN 0.235 nan 8.370 nan 0.000 0.499 191 L N 2.792 124.056 121.223 0.068 0.000 2.622 191 L HA -0.090 4.253 4.340 0.006 0.000 0.233 191 L C 2.136 179.025 176.870 0.031 0.000 1.156 191 L CA 0.439 55.312 54.840 0.055 0.000 0.866 191 L CB -0.221 41.857 42.059 0.031 0.000 0.980 191 L HN 0.373 nan 8.230 nan 0.000 0.448 192 S N -2.465 113.230 115.700 -0.007 0.000 2.561 192 S HA -0.054 4.419 4.470 0.006 0.000 0.225 192 S C 0.835 175.341 174.600 -0.156 0.000 0.977 192 S CA 0.016 58.161 58.200 -0.092 0.000 0.926 192 S CB -0.269 62.841 63.200 -0.151 0.000 0.769 192 S HN 0.336 nan 8.310 nan 0.000 0.533 193 H N 2.091 121.170 119.070 0.015 0.000 2.640 193 H HA 0.395 4.954 4.556 0.005 0.000 0.297 193 H C -0.001 175.347 175.328 0.035 0.000 1.073 193 H CA -0.157 55.906 56.048 0.026 0.000 1.305 193 H CB 0.896 30.679 29.762 0.035 0.000 1.404 193 H HN 0.402 nan 8.280 nan 0.000 0.459 194 Q N 2.580 122.459 119.800 0.132 0.000 2.129 194 Q HA 0.119 4.462 4.340 0.006 0.000 0.274 194 Q C -0.253 175.799 176.000 0.086 0.000 0.854 194 Q CA -0.381 55.475 55.803 0.090 0.000 1.123 194 Q CB 0.771 29.538 28.738 0.048 0.000 1.226 194 Q HN 0.672 nan 8.270 nan 0.000 0.454 195 E N 1.940 122.215 120.200 0.125 0.000 2.392 195 E HA -0.004 4.349 4.350 0.006 0.000 0.264 195 E C -1.435 175.207 176.600 0.071 0.000 1.024 195 E CA -1.261 55.203 56.400 0.107 0.000 0.903 195 E CB 0.482 30.274 29.700 0.154 0.000 0.963 195 E HN -0.032 nan 8.360 nan 0.000 0.432 196 P HA -0.245 nan 4.420 nan 0.000 0.220 196 P C 0.716 177.990 177.300 -0.043 0.000 1.144 196 P CA 1.375 64.477 63.100 0.003 0.000 0.800 196 P CB 0.158 31.858 31.700 0.000 0.000 0.772 197 S N -0.742 114.939 115.700 -0.032 0.000 2.325 197 S HA -0.113 4.360 4.470 0.006 0.000 0.213 197 S C 2.005 176.446 174.600 -0.266 0.000 1.031 197 S CA 1.691 59.779 58.200 -0.187 0.000 0.984 197 S CB -2.068 61.101 63.200 -0.052 0.000 0.939 197 S HN 0.082 nan 8.310 nan 0.000 0.438 198 T N 2.647 117.202 114.554 0.001 0.000 2.680 198 T HA -0.118 4.236 4.350 0.006 0.000 0.268 198 T C 1.892 176.585 174.700 -0.012 0.000 1.033 198 T CA 1.632 63.775 62.100 0.073 0.000 1.152 198 T CB -0.855 68.148 68.868 0.225 0.000 0.859 198 T HN 0.249 nan 8.240 nan 0.000 0.452 199 V N 1.267 121.178 119.914 -0.005 0.000 2.358 199 V HA -0.086 4.037 4.120 0.006 0.000 0.246 199 V C 2.891 178.968 176.094 -0.028 0.000 1.047 199 V CA 1.958 64.257 62.300 -0.002 0.000 1.035 199 V CB -1.359 30.470 31.823 0.009 0.000 0.658 199 V HN 0.616 nan 8.190 nan 0.000 0.452 200 G N -0.249 108.502 108.800 -0.082 0.000 2.418 200 G HA2 -0.196 3.767 3.960 0.006 0.000 0.217 200 G HA3 -0.196 3.767 3.960 0.006 0.000 0.217 200 G C 1.572 176.439 174.900 -0.055 0.000 1.158 200 G CA 0.953 46.008 45.100 -0.075 0.000 0.771 200 G HN 0.478 nan 8.290 nan 0.000 0.545 201 I N -0.064 120.388 120.570 -0.197 0.000 2.202 201 I HA -0.121 4.052 4.170 0.006 0.000 0.242 201 I C 3.043 179.204 176.117 0.074 0.000 1.091 201 I CA 0.788 62.001 61.300 -0.146 0.000 1.368 201 I CB -0.271 37.500 38.000 -0.382 0.000 1.058 201 I HN 0.087 nan 8.210 nan 0.000 0.410 202 R N 0.853 121.372 120.500 0.032 0.000 2.094 202 R HA -0.258 4.086 4.340 0.006 0.000 0.239 202 R C 2.349 178.684 176.300 0.059 0.000 1.137 202 R CA 1.778 57.908 56.100 0.052 0.000 0.943 202 R CB -0.408 29.914 30.300 0.036 0.000 0.850 202 R HN 0.116 nan 8.270 nan 0.000 0.433 203 K N 0.574 121.009 120.400 0.060 0.000 2.063 203 K HA -0.171 4.152 4.320 0.006 0.000 0.208 203 K C 1.740 178.377 176.600 0.061 0.000 1.048 203 K CA 1.406 57.724 56.287 0.052 0.000 0.928 203 K CB -0.525 32.005 32.500 0.051 0.000 0.713 203 K HN 0.094 nan 8.250 nan 0.000 0.442 204 F N 1.440 121.374 119.950 -0.027 0.000 2.069 204 F HA -0.215 4.313 4.527 0.002 0.000 0.298 204 F C 1.601 177.332 175.800 -0.115 0.000 1.113 204 F CA 1.858 59.824 58.000 -0.057 0.000 1.214 204 F CB -0.580 38.472 39.000 0.087 0.000 0.978 204 F HN 0.123 nan 8.300 nan 0.000 0.474 205 N N 0.602 119.302 118.700 -0.001 0.000 2.258 205 N HA -0.219 4.524 4.740 0.006 0.000 0.187 205 N C 1.795 177.228 175.510 -0.130 0.000 1.012 205 N CA 1.516 54.512 53.050 -0.090 0.000 0.870 205 N CB -0.439 38.088 38.487 0.066 0.000 0.977 205 N HN 0.612 nan 8.380 nan 0.000 0.434 206 E N 0.198 120.339 120.200 -0.098 0.000 2.086 206 E HA 0.052 4.406 4.350 0.006 0.000 0.190 206 E C 1.960 178.507 176.600 -0.088 0.000 0.975 206 E CA 0.196 56.574 56.400 -0.037 0.000 0.813 206 E CB 0.061 29.753 29.700 -0.014 0.000 0.768 206 E HN 0.193 nan 8.360 nan 0.000 0.457 207 L N 0.287 121.375 121.223 -0.225 0.000 2.046 207 L HA -0.189 4.155 4.340 0.006 0.000 0.208 207 L C 2.434 179.047 176.870 -0.428 0.000 1.077 207 L CA 0.818 55.475 54.840 -0.305 0.000 0.747 207 L CB -0.299 41.520 42.059 -0.401 0.000 0.896 207 L HN 0.116 nan 8.230 nan 0.000 0.432 208 V N -1.199 118.311 119.914 -0.675 0.000 2.295 208 V HA -0.331 3.792 4.120 0.006 0.000 0.246 208 V C 2.197 178.187 176.094 -0.173 0.000 1.049 208 V CA 1.852 63.834 62.300 -0.531 0.000 1.024 208 V CB -0.726 30.715 31.823 -0.638 0.000 0.648 208 V HN 0.400 nan 8.190 nan 0.000 0.447 209 Y N 1.875 122.046 120.300 -0.216 0.000 2.181 209 Y HA -0.169 4.384 4.550 0.005 0.000 0.288 209 Y C 2.288 178.142 175.900 -0.077 0.000 1.146 209 Y CA 1.813 59.847 58.100 -0.111 0.000 1.164 209 Y CB -0.250 38.158 38.460 -0.086 0.000 0.982 209 Y HN 0.303 nan 8.280 nan 0.000 0.515 210 N N 0.272 118.890 118.700 -0.136 0.000 2.398 210 N HA -0.065 4.678 4.740 0.006 0.000 0.188 210 N C -0.462 174.972 175.510 -0.127 0.000 1.122 210 N CA 0.447 53.394 53.050 -0.173 0.000 0.866 210 N CB -0.129 38.326 38.487 -0.053 0.000 0.970 210 N HN 0.315 nan 8.380 nan 0.000 0.462 211 D N 0.677 121.017 120.400 -0.099 0.000 2.316 211 D HA 0.063 4.706 4.640 0.006 0.000 0.245 211 D C 1.040 177.312 176.300 -0.048 0.000 1.171 211 D CA -0.098 53.886 54.000 -0.026 0.000 0.856 211 D CB 0.898 41.748 40.800 0.084 0.000 1.090 211 D HN 0.075 nan 8.370 nan 0.000 0.476 212 S N 3.212 118.884 115.700 -0.046 0.000 2.562 212 S HA -0.000 4.473 4.470 0.006 0.000 0.221 212 S C 1.824 176.408 174.600 -0.026 0.000 0.975 212 S CA -0.064 58.106 58.200 -0.051 0.000 0.918 212 S CB -0.185 62.985 63.200 -0.051 0.000 0.772 212 S HN 0.560 nan 8.310 nan 0.000 0.531 213 L N 1.697 122.914 121.223 -0.010 0.000 2.478 213 L HA 0.230 4.574 4.340 0.006 0.000 0.223 213 L C 0.802 177.674 176.870 0.003 0.000 1.140 213 L CA 0.033 54.868 54.840 -0.007 0.000 0.842 213 L CB -0.205 41.846 42.059 -0.013 0.000 0.953 213 L HN 0.428 nan 8.230 nan 0.000 0.452 214 V N -5.074 114.851 119.914 0.017 0.000 3.046 214 V HA 0.591 4.715 4.120 0.006 0.000 0.316 214 V C -1.183 174.921 176.094 0.018 0.000 1.104 214 V CA -1.012 61.308 62.300 0.033 0.000 1.006 214 V CB 2.473 34.346 31.823 0.084 0.000 1.058 214 V HN -0.172 nan 8.190 nan 0.000 0.440 215 D N 1.172 121.591 120.400 0.032 0.000 2.248 215 D HA 0.661 5.305 4.640 0.006 0.000 0.246 215 D C -0.870 175.465 176.300 0.057 0.000 1.027 215 D CA -0.096 53.924 54.000 0.034 0.000 0.853 215 D CB 2.303 43.124 40.800 0.036 0.000 1.243 215 D HN 0.688 nan 8.370 nan 0.000 0.462 216 V N 0.708 120.661 119.914 0.065 0.000 2.735 216 V HA 0.636 4.759 4.120 0.006 0.000 0.310 216 V C -1.104 175.052 176.094 0.103 0.000 1.061 216 V CA -0.338 62.015 62.300 0.089 0.000 0.913 216 V CB 2.033 33.906 31.823 0.083 0.000 1.005 216 V HN 0.484 nan 8.190 nan 0.000 0.428 217 S N 6.417 122.188 115.700 0.119 0.000 2.733 217 S HA 0.515 4.988 4.470 0.006 0.000 0.307 217 S C -0.935 173.750 174.600 0.141 0.000 1.127 217 S CA -0.539 57.736 58.200 0.124 0.000 1.097 217 S CB 0.924 64.202 63.200 0.129 0.000 1.003 217 S HN 0.865 nan 8.310 nan 0.000 0.477 218 L N 6.722 128.018 121.223 0.121 0.000 2.282 218 L HA 0.538 4.881 4.340 0.006 0.000 0.287 218 L C -0.887 176.048 176.870 0.108 0.000 1.075 218 L CA -0.439 54.475 54.840 0.124 0.000 0.839 218 L CB 0.594 42.712 42.059 0.098 0.000 1.219 218 L HN 0.438 nan 8.230 nan 0.000 0.434 219 V N 7.075 127.065 119.914 0.127 0.000 2.406 219 V HA 0.278 4.401 4.120 0.006 0.000 0.272 219 V C -1.630 174.488 176.094 0.040 0.000 1.043 219 V CA -1.246 61.102 62.300 0.080 0.000 0.915 219 V CB 1.169 33.048 31.823 0.093 0.000 0.988 219 V HN 0.662 nan 8.190 nan 0.000 0.466 220 P HA 0.203 nan 4.420 nan 0.000 0.237 220 P C -0.210 177.072 177.300 -0.030 0.000 1.723 220 P CA 0.235 63.339 63.100 0.006 0.000 0.882 220 P CB 0.146 31.850 31.700 0.006 0.000 1.810 221 I N -0.398 120.133 120.570 -0.064 0.000 2.428 221 I HA 0.506 4.679 4.170 0.006 0.000 0.296 221 I C 0.810 176.914 176.117 -0.022 0.000 0.985 221 I CA -0.057 61.178 61.300 -0.109 0.000 1.260 221 I CB 1.396 39.202 38.000 -0.323 0.000 1.389 221 I HN 0.289 nan 8.210 nan 0.000 0.484 222 A N 5.487 128.304 122.820 -0.006 0.000 5.382 222 A HA -0.371 3.952 4.320 0.006 0.000 0.307 222 A C 0.884 178.496 177.584 0.047 0.000 1.937 222 A CA 1.397 53.455 52.037 0.034 0.000 0.715 222 A CB -1.785 17.259 19.000 0.075 0.000 1.293 222 A HN 0.861 nan 8.150 nan 0.000 0.374 223 D N 1.170 121.621 120.400 0.086 0.000 2.434 223 D HA 0.446 5.090 4.640 0.006 0.000 0.232 223 D C 0.545 176.920 176.300 0.125 0.000 1.166 223 D CA 2.250 56.309 54.000 0.099 0.000 0.830 223 D CB -0.730 40.153 40.800 0.138 0.000 0.960 223 D HN 2.063 nan 8.370 nan 0.000 0.497 224 G N -0.404 108.460 108.800 0.107 0.000 3.019 224 G HA2 -0.079 3.885 3.960 0.006 0.000 0.686 224 G HA3 -0.079 3.885 3.960 0.006 0.000 0.686 224 G C -0.832 174.172 174.900 0.173 0.000 1.056 224 G CA -0.364 44.809 45.100 0.121 0.000 0.774 224 G HN 0.275 nan 8.290 nan 0.000 0.583 225 V N 2.138 122.164 119.914 0.187 0.000 2.524 225 V HA 0.635 4.758 4.120 0.006 0.000 0.297 225 V C 0.430 176.688 176.094 0.273 0.000 1.035 225 V CA -0.611 61.853 62.300 0.273 0.000 0.867 225 V CB 2.002 34.044 31.823 0.366 0.000 1.004 225 V HN 1.036 nan 8.190 nan 0.000 0.426 226 S N 5.730 121.598 115.700 0.279 0.000 2.475 226 S HA 0.595 5.068 4.470 0.006 0.000 0.281 226 S C -0.192 174.568 174.600 0.266 0.000 1.198 226 S CA -0.452 57.904 58.200 0.260 0.000 1.063 226 S CB 0.559 63.928 63.200 0.282 0.000 0.972 226 S HN 0.531 nan 8.310 nan 0.000 0.486 227 L N 4.215 125.578 121.223 0.233 0.000 2.259 227 L HA 0.443 4.787 4.340 0.006 0.000 0.288 227 L C -0.782 176.187 176.870 0.164 0.000 1.051 227 L CA -0.654 54.307 54.840 0.201 0.000 0.824 227 L CB 0.489 42.660 42.059 0.186 0.000 1.206 227 L HN 0.290 nan 8.230 nan 0.000 0.429 228 V N 4.267 124.282 119.914 0.169 0.000 2.334 228 V HA 0.388 4.511 4.120 0.006 0.000 0.281 228 V C 0.170 176.337 176.094 0.123 0.000 1.016 228 V CA -0.583 61.804 62.300 0.144 0.000 0.832 228 V CB 1.611 33.542 31.823 0.180 0.000 0.999 228 V HN 0.699 nan 8.190 nan 0.000 0.439 229 R N 4.145 124.700 120.500 0.092 0.000 2.338 229 R HA 0.415 4.759 4.340 0.006 0.000 0.317 229 R C -0.095 176.235 176.300 0.050 0.000 0.968 229 R CA -0.767 55.375 56.100 0.069 0.000 0.849 229 R CB 1.035 31.369 30.300 0.058 0.000 1.128 229 R HN 0.680 nan 8.270 nan 0.000 0.448 230 K N 4.684 125.106 120.400 0.036 0.000 2.378 230 K HA 0.064 4.388 4.320 0.006 0.000 0.288 230 K C -0.353 176.251 176.600 0.008 0.000 1.057 230 K CA -0.075 56.218 56.287 0.011 0.000 0.971 230 K CB 0.516 33.012 32.500 -0.006 0.000 0.975 230 K HN 0.517 nan 8.250 nan 0.000 0.475 231 R N 3.531 124.033 120.500 0.004 0.000 2.694 231 R HA 0.116 4.459 4.340 0.006 0.000 0.268 231 R C 0.190 176.486 176.300 -0.007 0.000 1.061 231 R CA -0.423 55.677 56.100 0.000 0.000 1.133 231 R CB 0.325 30.623 30.300 -0.002 0.000 1.020 231 R HN 0.520 nan 8.270 nan 0.000 0.475 232 L N 1.749 122.968 121.223 -0.007 0.000 2.473 232 L HA 0.062 4.406 4.340 0.006 0.000 0.268 232 L C 0.737 177.599 176.870 -0.013 0.000 1.215 232 L CA 0.371 55.204 54.840 -0.011 0.000 0.823 232 L CB 0.100 42.153 42.059 -0.010 0.000 1.099 232 L HN 0.506 nan 8.230 nan 0.000 0.483 233 E N -0.856 119.334 120.200 -0.016 0.000 2.232 233 E HA 0.439 4.792 4.350 0.006 0.000 0.265 233 E C 0.208 176.799 176.600 -0.016 0.000 1.001 233 E CA -0.174 56.215 56.400 -0.018 0.000 0.870 233 E CB 0.750 30.437 29.700 -0.021 0.000 1.175 233 E HN 0.757 nan 8.360 nan 0.000 0.407 234 H N 0.000 119.061 119.070 -0.015 0.000 2.539 234 H HA 0.000 4.559 4.556 0.006 0.000 0.296 234 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 234 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 234 H HN 0.000 nan 8.280 nan 0.000 0.496