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 1zuh_1_A DATA FIRST_RESID 2 DATA SEQUENCE QHLVLIGFMG SGKSSLAQEL GLALKLEVLD TDMIISERVG LSVREIFEEL DATA SEQUENCE GEDNFRMFEK NLIDELKTLK TPHVISTGGG IVMHENLKGL GTTFYLKMDF DATA SEQUENCE ETLIKRLNQX XXXXXXXLNN LTQAKELFEK RQALYEKNAS FIIDARGGLN DATA SEQUENCE NSLKQVLQF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.041 176.000 0.069 0.000 1.003 2 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 2 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 3 H N 1.524 120.665 119.070 0.119 0.000 2.998 3 H HA 0.166 4.726 4.556 0.006 0.000 0.353 3 H C -0.237 175.200 175.328 0.181 0.000 1.099 3 H CA 0.832 56.966 56.048 0.143 0.000 1.393 3 H CB 0.324 30.163 29.762 0.127 0.000 1.343 3 H HN 0.276 nan 8.280 nan 0.000 0.609 4 L N 3.060 124.487 121.223 0.340 0.000 2.294 4 L HA 0.264 4.607 4.340 0.005 0.000 0.283 4 L C -0.320 176.736 176.870 0.310 0.000 1.015 4 L CA -0.692 54.369 54.840 0.368 0.000 0.831 4 L CB 1.254 43.456 42.059 0.238 0.000 1.217 4 L HN 0.146 nan 8.230 nan 0.000 0.420 5 V N 5.101 125.234 119.914 0.366 0.000 2.370 5 V HA 0.397 4.520 4.120 0.005 0.000 0.283 5 V C 0.193 176.465 176.094 0.297 0.000 1.023 5 V CA -0.439 62.011 62.300 0.251 0.000 0.857 5 V CB 1.959 33.896 31.823 0.190 0.000 0.985 5 V HN 0.528 nan 8.190 nan 0.000 0.443 6 L N 6.796 128.136 121.223 0.195 0.000 2.264 6 L HA 0.657 5.000 4.340 0.005 0.000 0.289 6 L C -0.158 176.785 176.870 0.121 0.000 1.044 6 L CA -0.314 54.632 54.840 0.176 0.000 0.807 6 L CB 1.171 43.285 42.059 0.090 0.000 1.192 6 L HN 0.648 nan 8.230 nan 0.000 0.425 7 I N -0.193 120.445 120.570 0.114 0.000 2.846 7 I HA 1.070 5.243 4.170 0.005 0.000 0.307 7 I C 0.162 176.174 176.117 -0.174 0.000 1.053 7 I CA -0.549 60.753 61.300 0.003 0.000 1.050 7 I CB 2.331 40.363 38.000 0.054 0.000 1.239 7 I HN 0.641 nan 8.210 nan 0.000 0.439 8 G N 2.270 110.706 108.800 -0.606 0.000 2.362 8 G HA2 0.174 4.137 3.960 0.005 0.000 0.288 8 G HA3 0.174 4.137 3.960 0.005 0.000 0.288 8 G C -1.339 173.179 174.900 -0.637 0.000 1.305 8 G CA -1.116 43.360 45.100 -1.040 0.000 0.910 8 G HN 0.626 nan 8.290 nan 0.000 0.518 9 F N 1.055 120.918 119.950 -0.145 0.000 2.506 9 F HA 0.459 4.989 4.527 0.005 0.000 0.351 9 F C 1.590 177.433 175.800 0.072 0.000 1.136 9 F CA -0.106 57.959 58.000 0.108 0.000 1.298 9 F CB 0.890 40.019 39.000 0.216 0.000 1.145 9 F HN 0.427 nan 8.300 nan 0.000 0.593 10 M N 2.368 122.142 119.600 0.290 0.000 2.251 10 M HA 0.174 4.657 4.480 0.005 0.000 0.343 10 M C 1.103 177.499 176.300 0.160 0.000 1.245 10 M CA 1.443 56.846 55.300 0.171 0.000 1.061 10 M CB -0.093 32.583 32.600 0.127 0.000 1.723 10 M HN 0.944 nan 8.290 nan 0.000 0.449 11 G N 2.070 110.929 108.800 0.099 0.000 2.176 11 G HA2 -0.286 3.677 3.960 0.005 0.000 0.253 11 G HA3 -0.286 3.677 3.960 0.005 0.000 0.253 11 G C 0.606 175.548 174.900 0.069 0.000 0.979 11 G CA 0.711 45.851 45.100 0.066 0.000 0.641 11 G HN 0.923 nan 8.290 nan 0.000 0.530 12 S N -0.597 115.164 115.700 0.102 0.000 2.489 12 S HA 0.415 4.889 4.470 0.005 0.000 0.228 12 S C 2.069 176.691 174.600 0.037 0.000 0.995 12 S CA 1.430 59.682 58.200 0.087 0.000 0.934 12 S CB 0.317 63.592 63.200 0.125 0.000 0.771 12 S HN 2.351 nan 8.310 nan 0.000 0.522 13 G N 1.052 109.869 108.800 0.028 0.000 2.159 13 G HA2 -0.188 3.775 3.960 0.005 0.000 0.170 13 G HA3 -0.188 3.775 3.960 0.005 0.000 0.170 13 G C 0.632 175.533 174.900 0.001 0.000 1.007 13 G CA 0.142 45.246 45.100 0.007 0.000 0.672 13 G HN 0.449 nan 8.290 nan 0.000 0.507 14 K N 0.697 121.105 120.400 0.014 0.000 2.026 14 K HA -0.028 4.295 4.320 0.005 0.000 0.208 14 K C 2.650 179.255 176.600 0.008 0.000 1.048 14 K CA 1.746 58.040 56.287 0.012 0.000 0.929 14 K CB -0.250 32.267 32.500 0.028 0.000 0.713 14 K HN 0.310 nan 8.250 nan 0.000 0.439 15 S N 0.833 116.542 115.700 0.015 0.000 2.359 15 S HA -0.134 4.340 4.470 0.005 0.000 0.224 15 S C 2.159 176.759 174.600 -0.001 0.000 1.035 15 S CA 1.456 59.664 58.200 0.013 0.000 1.018 15 S CB -0.223 62.988 63.200 0.018 0.000 0.876 15 S HN 0.202 nan 8.310 nan 0.000 0.448 16 S N 1.364 117.061 115.700 -0.006 0.000 2.368 16 S HA 0.000 4.474 4.470 0.005 0.000 0.224 16 S C 1.810 176.392 174.600 -0.029 0.000 1.029 16 S CA 0.850 59.041 58.200 -0.016 0.000 0.988 16 S CB -0.385 62.805 63.200 -0.017 0.000 0.838 16 S HN 0.351 nan 8.310 nan 0.000 0.462 17 L N 1.838 123.039 121.223 -0.036 0.000 2.093 17 L HA 0.076 4.419 4.340 0.005 0.000 0.208 17 L C 2.282 179.114 176.870 -0.064 0.000 1.085 17 L CA 1.735 56.538 54.840 -0.061 0.000 0.755 17 L CB -1.000 41.015 42.059 -0.075 0.000 0.904 17 L HN 0.227 nan 8.230 nan 0.000 0.435 18 A N -0.817 121.980 122.820 -0.039 0.000 1.883 18 A HA -0.312 4.012 4.320 0.005 0.000 0.217 18 A C 2.324 179.892 177.584 -0.027 0.000 1.186 18 A CA 1.927 53.947 52.037 -0.029 0.000 0.624 18 A CB -0.805 18.195 19.000 -0.001 0.000 0.822 18 A HN 0.670 nan 8.150 nan 0.000 0.444 19 Q N -0.713 119.075 119.800 -0.021 0.000 2.061 19 Q HA -0.242 4.101 4.340 0.005 0.000 0.204 19 Q C 1.869 177.850 176.000 -0.031 0.000 0.984 19 Q CA 1.861 57.653 55.803 -0.019 0.000 0.846 19 Q CB -0.182 28.548 28.738 -0.014 0.000 0.902 19 Q HN 0.630 nan 8.270 nan 0.000 0.421 20 E N 0.570 120.744 120.200 -0.042 0.000 2.077 20 E HA -0.168 4.185 4.350 0.005 0.000 0.193 20 E C 2.180 178.741 176.600 -0.064 0.000 0.989 20 E CA 0.816 57.184 56.400 -0.052 0.000 0.800 20 E CB -0.264 29.400 29.700 -0.061 0.000 0.746 20 E HN 0.459 nan 8.360 nan 0.000 0.452 21 L N 0.330 121.506 121.223 -0.079 0.000 2.046 21 L HA -0.144 4.199 4.340 0.005 0.000 0.208 21 L C 2.472 179.304 176.870 -0.063 0.000 1.077 21 L CA 1.439 56.223 54.840 -0.093 0.000 0.747 21 L CB -0.743 41.243 42.059 -0.122 0.000 0.896 21 L HN 0.214 nan 8.230 nan 0.000 0.432 22 G N -0.241 108.533 108.800 -0.044 0.000 2.440 22 G HA2 -0.248 3.715 3.960 0.005 0.000 0.218 22 G HA3 -0.248 3.715 3.960 0.005 0.000 0.218 22 G C 1.594 176.474 174.900 -0.034 0.000 1.154 22 G CA 0.620 45.701 45.100 -0.031 0.000 0.767 22 G HN 0.265 nan 8.290 nan 0.000 0.552 23 L N 0.410 121.613 121.223 -0.035 0.000 2.056 23 L HA 0.014 4.358 4.340 0.005 0.000 0.207 23 L C 3.359 180.207 176.870 -0.036 0.000 1.078 23 L CA 0.929 55.750 54.840 -0.032 0.000 0.749 23 L CB -0.311 41.730 42.059 -0.031 0.000 0.901 23 L HN 0.316 nan 8.230 nan 0.000 0.433 24 A N -0.407 122.386 122.820 -0.045 0.000 1.968 24 A HA -0.048 4.275 4.320 0.005 0.000 0.217 24 A C 2.016 179.575 177.584 -0.041 0.000 1.169 24 A CA 1.171 53.179 52.037 -0.047 0.000 0.638 24 A CB -0.276 18.686 19.000 -0.063 0.000 0.812 24 A HN 0.415 nan 8.150 nan 0.000 0.446 25 L N -2.197 119.001 121.223 -0.040 0.000 2.693 25 L HA 0.190 4.533 4.340 0.005 0.000 0.235 25 L C 0.036 176.889 176.870 -0.028 0.000 1.127 25 L CA -0.096 54.725 54.840 -0.032 0.000 0.914 25 L CB 0.148 42.189 42.059 -0.031 0.000 1.193 25 L HN 0.247 nan 8.230 nan 0.000 0.502 26 K N 1.164 121.545 120.400 -0.031 0.000 3.150 26 K HA -0.158 4.166 4.320 0.005 0.000 0.267 26 K C -0.652 175.921 176.600 -0.044 0.000 1.028 26 K CA 0.464 56.732 56.287 -0.033 0.000 0.753 26 K CB -1.574 30.909 32.500 -0.027 0.000 1.288 26 K HN 0.255 nan 8.250 nan 0.000 0.473 27 L N 0.497 121.691 121.223 -0.048 0.000 2.346 27 L HA 0.353 4.697 4.340 0.005 0.000 0.274 27 L C 0.598 177.422 176.870 -0.077 0.000 1.007 27 L CA -1.070 53.726 54.840 -0.073 0.000 0.818 27 L CB 1.704 43.738 42.059 -0.042 0.000 1.284 27 L HN 0.096 nan 8.230 nan 0.000 0.424 28 E N 1.040 121.151 120.200 -0.149 0.000 2.398 28 E HA 0.269 4.622 4.350 0.005 0.000 0.263 28 E C -1.183 175.434 176.600 0.029 0.000 1.046 28 E CA -0.080 56.271 56.400 -0.082 0.000 0.908 28 E CB 1.132 30.747 29.700 -0.141 0.000 0.963 28 E HN 0.235 nan 8.360 nan 0.000 0.431 29 V N 5.107 125.066 119.914 0.075 0.000 2.555 29 V HA 0.427 4.550 4.120 0.005 0.000 0.302 29 V C -0.315 175.835 176.094 0.093 0.000 1.038 29 V CA -0.746 61.602 62.300 0.079 0.000 0.887 29 V CB 1.196 33.040 31.823 0.036 0.000 0.991 29 V HN 0.539 nan 8.190 nan 0.000 0.434 30 L N 3.342 124.609 121.223 0.073 0.000 2.341 30 L HA 0.711 5.054 4.340 0.005 0.000 0.267 30 L C -0.910 175.972 176.870 0.021 0.000 1.009 30 L CA -0.539 54.319 54.840 0.029 0.000 0.819 30 L CB 2.306 44.343 42.059 -0.036 0.000 1.323 30 L HN 0.560 nan 8.230 nan 0.000 0.425 31 D N 0.065 120.478 120.400 0.022 0.000 2.549 31 D HA 0.167 4.811 4.640 0.005 0.000 0.251 31 D C 0.808 177.134 176.300 0.043 0.000 1.153 31 D CA -0.241 53.782 54.000 0.038 0.000 0.861 31 D CB 2.174 43.002 40.800 0.046 0.000 1.207 31 D HN 0.705 nan 8.370 nan 0.000 0.543 32 T N 1.107 115.692 114.554 0.052 0.000 2.746 32 T HA -0.160 4.193 4.350 0.005 0.000 0.267 32 T C 1.153 175.920 174.700 0.111 0.000 1.039 32 T CA 1.038 63.172 62.100 0.056 0.000 1.142 32 T CB 0.012 68.912 68.868 0.054 0.000 0.866 32 T HN 0.224 nan 8.240 nan 0.000 0.444 33 D N 0.653 121.158 120.400 0.175 0.000 2.117 33 D HA -0.030 4.613 4.640 0.005 0.000 0.197 33 D C 2.011 178.426 176.300 0.191 0.000 0.987 33 D CA 0.878 55.038 54.000 0.267 0.000 0.829 33 D CB -0.372 40.575 40.800 0.244 0.000 0.961 33 D HN 0.202 nan 8.370 nan 0.000 0.460 34 M N 0.320 119.992 119.600 0.119 0.000 2.175 34 M HA -0.025 4.458 4.480 0.005 0.000 0.264 34 M C 1.966 178.304 176.300 0.065 0.000 1.063 34 M CA 0.875 56.227 55.300 0.086 0.000 1.119 34 M CB -0.578 32.057 32.600 0.058 0.000 1.377 34 M HN -0.000 nan 8.290 nan 0.000 0.415 35 I N -0.400 120.199 120.570 0.047 0.000 2.179 35 I HA -0.345 3.829 4.170 0.005 0.000 0.242 35 I C 2.178 178.299 176.117 0.007 0.000 1.088 35 I CA 1.164 62.471 61.300 0.011 0.000 1.357 35 I CB -0.371 37.621 38.000 -0.014 0.000 1.051 35 I HN 0.199 nan 8.210 nan 0.000 0.409 36 I N -0.254 120.338 120.570 0.037 0.000 2.179 36 I HA -0.331 3.842 4.170 0.005 0.000 0.242 36 I C 2.782 178.945 176.117 0.076 0.000 1.088 36 I CA 1.497 62.818 61.300 0.035 0.000 1.357 36 I CB -0.486 37.565 38.000 0.086 0.000 1.051 36 I HN 0.201 nan 8.210 nan 0.000 0.409 37 S N 0.321 116.108 115.700 0.145 0.000 2.374 37 S HA -0.261 4.212 4.470 0.005 0.000 0.227 37 S C 2.013 176.647 174.600 0.057 0.000 1.037 37 S CA 1.748 60.025 58.200 0.128 0.000 1.024 37 S CB -0.274 63.002 63.200 0.127 0.000 0.861 37 S HN 0.410 nan 8.310 nan 0.000 0.456 38 E N -0.100 120.119 120.200 0.033 0.000 2.150 38 E HA -0.061 4.292 4.350 0.005 0.000 0.193 38 E C 2.478 179.064 176.600 -0.023 0.000 0.985 38 E CA 0.500 56.905 56.400 0.007 0.000 0.814 38 E CB 0.023 29.726 29.700 0.004 0.000 0.752 38 E HN 0.389 nan 8.360 nan 0.000 0.466 39 R N 0.102 120.570 120.500 -0.052 0.000 2.092 39 R HA -0.059 4.284 4.340 0.005 0.000 0.231 39 R C 2.229 178.457 176.300 -0.120 0.000 1.119 39 R CA 0.830 56.868 56.100 -0.104 0.000 0.970 39 R CB -0.302 29.898 30.300 -0.167 0.000 0.864 39 R HN 0.111 nan 8.270 nan 0.000 0.440 40 V N -0.548 119.304 119.914 -0.104 0.000 3.052 40 V HA 0.103 4.227 4.120 0.005 0.000 0.254 40 V C 1.306 177.392 176.094 -0.014 0.000 1.100 40 V CA 1.040 63.290 62.300 -0.083 0.000 1.112 40 V CB -0.122 31.681 31.823 -0.034 0.000 0.738 40 V HN 0.624 nan 8.190 nan 0.000 0.469 41 G N 0.707 109.509 108.800 0.004 0.000 2.147 41 G HA2 -0.233 3.731 3.960 0.005 0.000 0.244 41 G HA3 -0.233 3.731 3.960 0.005 0.000 0.244 41 G C -0.184 174.739 174.900 0.038 0.000 1.005 41 G CA 0.499 45.610 45.100 0.017 0.000 0.713 41 G HN 0.433 nan 8.290 nan 0.000 0.515 42 L N 0.217 121.477 121.223 0.062 0.000 2.393 42 L HA 0.674 5.017 4.340 0.005 0.000 0.260 42 L C 0.940 177.869 176.870 0.098 0.000 1.002 42 L CA -0.632 54.255 54.840 0.079 0.000 0.818 42 L CB 2.119 44.238 42.059 0.100 0.000 1.369 42 L HN 0.363 nan 8.230 nan 0.000 0.412 43 S N 0.171 115.922 115.700 0.086 0.000 2.593 43 S HA 0.193 4.666 4.470 0.005 0.000 0.269 43 S C 1.145 175.817 174.600 0.120 0.000 1.334 43 S CA -0.706 57.546 58.200 0.087 0.000 1.015 43 S CB 1.440 64.672 63.200 0.054 0.000 0.912 43 S HN 0.352 nan 8.310 nan 0.000 0.541 44 V N 2.171 122.152 119.914 0.112 0.000 2.278 44 V HA -0.214 3.909 4.120 0.005 0.000 0.251 44 V C 2.954 179.100 176.094 0.086 0.000 1.062 44 V CA 2.439 64.798 62.300 0.098 0.000 1.038 44 V CB -1.097 30.715 31.823 -0.019 0.000 0.646 44 V HN 0.945 nan 8.190 nan 0.000 0.447 45 R N -0.223 120.280 120.500 0.006 0.000 2.092 45 R HA -0.162 4.181 4.340 0.005 0.000 0.231 45 R C 2.288 178.643 176.300 0.092 0.000 1.119 45 R CA 1.742 57.837 56.100 -0.008 0.000 0.970 45 R CB -0.145 30.127 30.300 -0.047 0.000 0.864 45 R HN 0.661 nan 8.270 nan 0.000 0.440 46 E N 0.193 120.449 120.200 0.093 0.000 2.106 46 E HA -0.167 4.186 4.350 0.005 0.000 0.192 46 E C 2.065 178.751 176.600 0.143 0.000 0.984 46 E CA 1.245 57.706 56.400 0.102 0.000 0.806 46 E CB -0.099 29.651 29.700 0.083 0.000 0.750 46 E HN 0.376 nan 8.360 nan 0.000 0.458 47 I N 0.357 121.043 120.570 0.193 0.000 2.163 47 I HA -0.275 3.899 4.170 0.005 0.000 0.243 47 I C 2.026 178.249 176.117 0.177 0.000 1.085 47 I CA 1.197 62.631 61.300 0.224 0.000 1.347 47 I CB -0.253 37.957 38.000 0.351 0.000 1.044 47 I HN 0.035 nan 8.210 nan 0.000 0.408 48 F N 1.088 121.040 119.950 0.004 0.000 2.171 48 F HA -0.171 4.358 4.527 0.004 0.000 0.300 48 F C 2.533 178.335 175.800 0.005 0.000 1.090 48 F CA 1.468 59.457 58.000 -0.018 0.000 1.293 48 F CB -0.376 38.573 39.000 -0.084 0.000 1.013 48 F HN 0.076 nan 8.300 nan 0.000 0.486 49 E N -0.635 119.680 120.200 0.192 0.000 2.051 49 E HA -0.165 4.188 4.350 0.005 0.000 0.189 49 E C 1.968 178.616 176.600 0.080 0.000 0.979 49 E CA 1.064 57.532 56.400 0.113 0.000 0.803 49 E CB -0.034 29.718 29.700 0.086 0.000 0.761 49 E HN 0.181 nan 8.360 nan 0.000 0.451 50 E N 0.210 120.460 120.200 0.083 0.000 2.102 50 E HA 0.041 4.394 4.350 0.005 0.000 0.190 50 E C 1.796 178.430 176.600 0.057 0.000 0.971 50 E CA 0.713 57.153 56.400 0.066 0.000 0.821 50 E CB 0.299 30.044 29.700 0.075 0.000 0.777 50 E HN 0.140 nan 8.360 nan 0.000 0.460 51 L N -1.632 119.627 121.223 0.061 0.000 2.609 51 L HA 0.391 4.734 4.340 0.005 0.000 0.230 51 L C 0.702 177.553 176.870 -0.032 0.000 1.087 51 L CA 0.174 55.037 54.840 0.039 0.000 0.874 51 L CB 0.156 42.276 42.059 0.102 0.000 1.114 51 L HN 0.176 nan 8.230 nan 0.000 0.488 52 G N 1.188 109.954 108.800 -0.057 0.000 2.692 52 G HA2 -0.225 3.739 3.960 0.005 0.000 0.686 52 G HA3 -0.225 3.739 3.960 0.005 0.000 0.686 52 G C 0.207 174.931 174.900 -0.295 0.000 1.243 52 G CA 0.017 45.048 45.100 -0.114 0.000 0.782 52 G HN 0.245 nan 8.290 nan 0.000 0.625 53 E N -0.133 119.857 120.200 -0.350 0.000 2.118 53 E HA -0.166 4.187 4.350 0.005 0.000 0.195 53 E C 1.825 178.246 176.600 -0.298 0.000 0.992 53 E CA 1.693 57.770 56.400 -0.539 0.000 0.804 53 E CB -0.048 29.514 29.700 -0.230 0.000 0.741 53 E HN 0.516 nan 8.360 nan 0.000 0.458 54 D N 0.357 120.635 120.400 -0.203 0.000 2.116 54 D HA -0.178 4.465 4.640 0.005 0.000 0.193 54 D C 1.689 177.806 176.300 -0.306 0.000 0.998 54 D CA 0.906 54.797 54.000 -0.182 0.000 0.836 54 D CB -0.314 40.405 40.800 -0.136 0.000 0.951 54 D HN 0.203 nan 8.370 nan 0.000 0.449 55 N N -0.303 118.157 118.700 -0.400 0.000 2.084 55 N HA -0.148 4.596 4.740 0.005 0.000 0.190 55 N C 1.837 176.661 175.510 -1.143 0.000 1.030 55 N CA 0.439 53.020 53.050 -0.782 0.000 0.849 55 N CB -0.535 37.575 38.487 -0.629 0.000 1.012 55 N HN 0.198 nan 8.380 nan 0.000 0.423 56 F N 2.322 121.823 119.950 -0.749 0.000 2.091 56 F HA -0.197 4.332 4.527 0.005 0.000 0.299 56 F C 2.226 177.853 175.800 -0.290 0.000 1.103 56 F CA 1.467 59.184 58.000 -0.471 0.000 1.228 56 F CB 0.086 38.746 39.000 -0.567 0.000 0.984 56 F HN -0.103 nan 8.300 nan 0.000 0.477 57 R N -0.089 120.278 120.500 -0.222 0.000 2.092 57 R HA -0.143 4.201 4.340 0.005 0.000 0.231 57 R C 2.315 178.485 176.300 -0.216 0.000 1.119 57 R CA 1.652 57.716 56.100 -0.060 0.000 0.970 57 R CB -1.104 29.253 30.300 0.095 0.000 0.864 57 R HN 0.457 nan 8.270 nan 0.000 0.440 58 M N -0.646 118.760 119.600 -0.322 0.000 2.132 58 M HA -0.102 4.381 4.480 0.005 0.000 0.263 58 M C 1.487 177.671 176.300 -0.195 0.000 1.065 58 M CA 1.708 56.846 55.300 -0.271 0.000 1.122 58 M CB -0.141 32.294 32.600 -0.275 0.000 1.365 58 M HN 0.098 nan 8.290 nan 0.000 0.411 59 F N 0.282 120.078 119.950 -0.257 0.000 2.126 59 F HA -0.266 4.263 4.527 0.004 0.000 0.299 59 F C 2.453 178.042 175.800 -0.352 0.000 1.096 59 F CA 1.278 59.109 58.000 -0.282 0.000 1.255 59 F CB -0.527 38.291 39.000 -0.302 0.000 0.997 59 F HN 0.310 nan 8.300 nan 0.000 0.479 60 E N 0.936 120.943 120.200 -0.322 0.000 2.051 60 E HA -0.210 4.143 4.350 0.005 0.000 0.192 60 E C 2.116 178.476 176.600 -0.400 0.000 0.991 60 E CA 1.169 57.355 56.400 -0.357 0.000 0.799 60 E CB 0.029 29.532 29.700 -0.327 0.000 0.748 60 E HN 0.330 nan 8.360 nan 0.000 0.449 61 K N 0.231 120.272 120.400 -0.598 0.000 2.032 61 K HA -0.140 4.183 4.320 0.005 0.000 0.209 61 K C 1.953 178.405 176.600 -0.247 0.000 1.048 61 K CA 1.381 57.337 56.287 -0.552 0.000 0.927 61 K CB -0.142 32.101 32.500 -0.428 0.000 0.712 61 K HN 0.103 nan 8.250 nan 0.000 0.441 62 N N 1.180 119.781 118.700 -0.165 0.000 2.244 62 N HA -0.139 4.604 4.740 0.005 0.000 0.183 62 N C 1.732 177.192 175.510 -0.083 0.000 1.016 62 N CA 0.707 53.704 53.050 -0.088 0.000 0.866 62 N CB -0.246 38.220 38.487 -0.036 0.000 0.980 62 N HN 0.064 nan 8.380 nan 0.000 0.430 63 L N 1.287 122.450 121.223 -0.100 0.000 2.056 63 L HA 0.037 4.380 4.340 0.005 0.000 0.207 63 L C 1.902 178.724 176.870 -0.080 0.000 1.078 63 L CA 1.111 55.898 54.840 -0.088 0.000 0.749 63 L CB -0.551 41.453 42.059 -0.092 0.000 0.901 63 L HN 0.060 nan 8.230 nan 0.000 0.433 64 I N -0.149 120.367 120.570 -0.091 0.000 2.151 64 I HA -0.362 3.811 4.170 0.005 0.000 0.243 64 I C 2.108 178.204 176.117 -0.035 0.000 1.080 64 I CA 1.668 62.934 61.300 -0.056 0.000 1.339 64 I CB -0.610 37.357 38.000 -0.055 0.000 1.039 64 I HN 0.309 nan 8.210 nan 0.000 0.409 65 D N 0.384 120.757 120.400 -0.045 0.000 2.104 65 D HA -0.240 4.404 4.640 0.005 0.000 0.194 65 D C 2.022 178.311 176.300 -0.018 0.000 0.994 65 D CA 1.303 55.288 54.000 -0.025 0.000 0.830 65 D CB -0.328 40.453 40.800 -0.032 0.000 0.959 65 D HN 0.436 nan 8.370 nan 0.000 0.452 66 E N 0.306 120.486 120.200 -0.033 0.000 2.085 66 E HA -0.152 4.201 4.350 0.005 0.000 0.194 66 E C 2.231 178.814 176.600 -0.027 0.000 0.994 66 E CA 0.631 57.012 56.400 -0.033 0.000 0.801 66 E CB -0.071 29.600 29.700 -0.049 0.000 0.743 66 E HN 0.247 nan 8.360 nan 0.000 0.453 67 L N 0.338 121.538 121.223 -0.039 0.000 2.217 67 L HA -0.103 4.240 4.340 0.005 0.000 0.211 67 L C 2.407 179.328 176.870 0.085 0.000 1.107 67 L CA 0.799 55.611 54.840 -0.047 0.000 0.783 67 L CB -0.234 41.741 42.059 -0.140 0.000 0.919 67 L HN 0.027 nan 8.230 nan 0.000 0.442 68 K N -0.106 120.340 120.400 0.078 0.000 2.280 68 K HA -0.138 4.185 4.320 0.005 0.000 0.202 68 K C 2.008 178.656 176.600 0.080 0.000 1.047 68 K CA 1.730 58.079 56.287 0.104 0.000 0.942 68 K CB -0.179 32.355 32.500 0.056 0.000 0.739 68 K HN 0.459 nan 8.250 nan 0.000 0.457 69 T N -1.211 113.378 114.554 0.058 0.000 3.088 69 T HA 0.088 4.441 4.350 0.005 0.000 0.259 69 T C 0.770 175.504 174.700 0.056 0.000 1.122 69 T CA -0.069 62.054 62.100 0.040 0.000 1.095 69 T CB -0.137 68.741 68.868 0.017 0.000 0.930 69 T HN -0.040 nan 8.240 nan 0.000 0.508 70 L N 2.471 123.754 121.223 0.101 0.000 2.455 70 L HA 0.257 4.601 4.340 0.005 0.000 0.272 70 L C 1.863 178.803 176.870 0.116 0.000 1.174 70 L CA -0.858 54.057 54.840 0.126 0.000 0.869 70 L CB 0.746 42.892 42.059 0.145 0.000 1.130 70 L HN 0.182 nan 8.230 nan 0.000 0.474 71 K N 0.671 121.128 120.400 0.095 0.000 2.137 71 K HA 0.055 4.378 4.320 0.005 0.000 0.202 71 K C 0.589 177.222 176.600 0.055 0.000 1.052 71 K CA 0.557 56.874 56.287 0.050 0.000 0.961 71 K CB -0.578 31.949 32.500 0.045 0.000 0.741 71 K HN 0.416 nan 8.250 nan 0.000 0.452 72 T N 4.756 119.393 114.554 0.138 0.000 2.817 72 T HA 0.314 4.667 4.350 0.005 0.000 0.293 72 T C -2.674 172.162 174.700 0.227 0.000 0.964 72 T CA -1.432 60.742 62.100 0.122 0.000 1.085 72 T CB 1.491 70.416 68.868 0.096 0.000 0.921 72 T HN 0.025 nan 8.240 nan 0.000 0.502 73 P HA 0.119 nan 4.420 nan 0.000 0.268 73 P C -0.323 177.137 177.300 0.265 0.000 1.204 73 P CA 0.097 63.307 63.100 0.183 0.000 0.768 73 P CB 0.356 32.099 31.700 0.071 0.000 0.842 74 H N 0.132 119.467 119.070 0.441 0.000 2.747 74 H HA 0.326 4.885 4.556 0.006 0.000 0.371 74 H C -0.506 174.902 175.328 0.133 0.000 1.161 74 H CA -1.132 55.022 56.048 0.176 0.000 1.167 74 H CB 1.878 31.658 29.762 0.030 0.000 1.732 74 H HN 0.075 nan 8.280 nan 0.000 0.544 75 V N 4.092 124.102 119.914 0.160 0.000 2.488 75 V HA 0.134 4.257 4.120 0.005 0.000 0.277 75 V C 0.471 176.615 176.094 0.083 0.000 1.046 75 V CA 0.036 62.399 62.300 0.104 0.000 0.986 75 V CB 0.192 32.040 31.823 0.043 0.000 0.989 75 V HN 0.432 nan 8.190 nan 0.000 0.475 76 I N 4.932 125.542 120.570 0.067 0.000 2.410 76 I HA 0.372 4.545 4.170 0.005 0.000 0.286 76 I C 0.319 176.466 176.117 0.051 0.000 1.009 76 I CA -0.172 61.144 61.300 0.027 0.000 1.111 76 I CB 1.856 39.835 38.000 -0.035 0.000 1.262 76 I HN 0.687 nan 8.210 nan 0.000 0.443 77 S N 3.568 119.295 115.700 0.045 0.000 2.617 77 S HA 0.793 5.266 4.470 0.005 0.000 0.283 77 S C -0.046 174.593 174.600 0.064 0.000 1.189 77 S CA -0.568 57.665 58.200 0.055 0.000 1.036 77 S CB 1.870 65.097 63.200 0.045 0.000 1.014 77 S HN 0.699 nan 8.310 nan 0.000 0.522 78 T N -1.641 112.960 114.554 0.079 0.000 2.896 78 T HA 0.751 5.104 4.350 0.005 0.000 0.297 78 T C 0.267 175.041 174.700 0.122 0.000 1.108 78 T CA -0.619 61.542 62.100 0.102 0.000 1.004 78 T CB 1.049 69.979 68.868 0.103 0.000 1.159 78 T HN 0.971 nan 8.240 nan 0.000 0.499 79 G N -0.356 108.547 108.800 0.173 0.000 2.539 79 G HA2 0.456 4.419 3.960 0.005 0.000 0.258 79 G HA3 0.456 4.419 3.960 0.005 0.000 0.258 79 G C 1.140 176.150 174.900 0.185 0.000 1.202 79 G CA -0.365 44.853 45.100 0.198 0.000 0.851 79 G HN 1.159 nan 8.290 nan 0.000 0.556 80 G N 0.310 109.211 108.800 0.169 0.000 2.450 80 G HA2 -0.032 3.931 3.960 0.005 0.000 0.220 80 G HA3 -0.032 3.931 3.960 0.005 0.000 0.220 80 G C 1.515 176.527 174.900 0.187 0.000 1.130 80 G CA 1.244 46.457 45.100 0.189 0.000 0.760 80 G HN 0.977 nan 8.290 nan 0.000 0.557 81 G N 0.059 108.961 108.800 0.170 0.000 2.985 81 G HA2 0.115 4.079 3.960 0.005 0.000 0.209 81 G HA3 0.115 4.079 3.960 0.005 0.000 0.209 81 G C 1.434 176.371 174.900 0.062 0.000 1.165 81 G CA -0.001 45.162 45.100 0.106 0.000 0.776 81 G HN 0.428 nan 8.290 nan 0.000 0.541 82 I N 1.436 122.095 120.570 0.149 0.000 2.567 82 I HA -0.166 4.008 4.170 0.005 0.000 0.257 82 I C 2.524 178.673 176.117 0.053 0.000 1.184 82 I CA 0.920 62.329 61.300 0.181 0.000 1.451 82 I CB 0.314 38.442 38.000 0.213 0.000 1.089 82 I HN 0.138 nan 8.210 nan 0.000 0.441 83 V N -1.150 118.753 119.914 -0.019 0.000 3.305 83 V HA -0.196 3.927 4.120 0.005 0.000 0.269 83 V C 2.189 178.169 176.094 -0.191 0.000 1.157 83 V CA 1.234 63.481 62.300 -0.088 0.000 1.157 83 V CB -1.200 30.529 31.823 -0.156 0.000 0.772 83 V HN 0.620 nan 8.190 nan 0.000 0.498 84 M N -0.195 119.222 119.600 -0.305 0.000 2.446 84 M HA 0.011 4.494 4.480 0.005 0.000 0.263 84 M C 0.721 176.797 176.300 -0.373 0.000 1.066 84 M CA 1.365 56.447 55.300 -0.363 0.000 1.087 84 M CB -0.740 31.626 32.600 -0.391 0.000 1.406 84 M HN 0.374 nan 8.290 nan 0.000 0.459 85 H N 2.377 121.435 119.070 -0.021 0.000 2.562 85 H HA 0.117 4.676 4.556 0.005 0.000 0.314 85 H C 0.658 175.973 175.328 -0.023 0.000 1.079 85 H CA 0.102 56.138 56.048 -0.020 0.000 1.349 85 H CB 0.871 30.624 29.762 -0.015 0.000 1.432 85 H HN 0.482 nan 8.280 nan 0.000 0.479 86 E N 3.363 123.612 120.200 0.082 0.000 2.265 86 E HA -0.204 4.149 4.350 0.005 0.000 0.196 86 E C 0.634 177.258 176.600 0.040 0.000 0.996 86 E CA 1.394 57.815 56.400 0.035 0.000 0.832 86 E CB -0.003 29.706 29.700 0.015 0.000 0.756 86 E HN 0.811 nan 8.360 nan 0.000 0.491 87 N N 0.337 119.073 118.700 0.060 0.000 2.467 87 N HA -0.062 4.681 4.740 0.005 0.000 0.184 87 N C 2.163 177.700 175.510 0.044 0.000 1.106 87 N CA -0.038 53.034 53.050 0.037 0.000 0.892 87 N CB -0.009 38.486 38.487 0.014 0.000 0.969 87 N HN 0.138 nan 8.380 nan 0.000 0.454 88 L N 0.939 122.204 121.223 0.070 0.000 2.083 88 L HA -0.030 4.313 4.340 0.005 0.000 0.209 88 L C 0.915 177.813 176.870 0.047 0.000 1.083 88 L CA 0.955 55.836 54.840 0.069 0.000 0.752 88 L CB -0.345 41.767 42.059 0.088 0.000 0.899 88 L HN 0.286 nan 8.230 nan 0.000 0.433 89 K N 0.121 120.539 120.400 0.030 0.000 2.466 89 K HA 0.034 4.357 4.320 0.005 0.000 0.278 89 K C 0.869 177.480 176.600 0.019 0.000 1.048 89 K CA 0.902 57.198 56.287 0.014 0.000 1.088 89 K CB 0.067 32.566 32.500 -0.001 0.000 0.884 89 K HN 0.472 nan 8.250 nan 0.000 0.478 90 G N 3.381 112.193 108.800 0.020 0.000 2.195 90 G HA2 -0.270 3.693 3.960 0.005 0.000 0.246 90 G HA3 -0.270 3.693 3.960 0.005 0.000 0.246 90 G C 0.487 175.419 174.900 0.053 0.000 0.984 90 G CA 0.219 45.334 45.100 0.026 0.000 0.633 90 G HN 0.614 nan 8.290 nan 0.000 0.525 91 L N 0.831 122.098 121.223 0.073 0.000 2.046 91 L HA 0.497 4.840 4.340 0.005 0.000 0.208 91 L C 1.458 178.439 176.870 0.186 0.000 1.077 91 L CA 3.423 58.337 54.840 0.124 0.000 0.747 91 L CB -0.501 41.621 42.059 0.105 0.000 0.896 91 L HN 1.298 nan 8.230 nan 0.000 0.432 92 G N -3.017 105.869 108.800 0.144 0.000 2.428 92 G HA2 0.271 4.234 3.960 0.005 0.000 0.305 92 G HA3 0.271 4.234 3.960 0.005 0.000 0.305 92 G C -1.233 173.730 174.900 0.106 0.000 1.260 92 G CA -0.113 45.083 45.100 0.158 0.000 0.853 92 G HN -0.114 nan 8.290 nan 0.000 0.480 93 T N 1.619 116.253 114.554 0.133 0.000 2.779 93 T HA 0.527 4.880 4.350 0.005 0.000 0.296 93 T C -0.097 174.592 174.700 -0.018 0.000 0.938 93 T CA 0.471 62.597 62.100 0.043 0.000 1.119 93 T CB 0.798 69.752 68.868 0.143 0.000 0.891 93 T HN 0.479 nan 8.240 nan 0.000 0.526 94 T N 4.170 118.628 114.554 -0.160 0.000 2.797 94 T HA 0.546 4.899 4.350 0.005 0.000 0.279 94 T C -0.654 173.944 174.700 -0.170 0.000 0.991 94 T CA -0.397 61.679 62.100 -0.040 0.000 0.979 94 T CB 0.351 69.228 68.868 0.016 0.000 0.943 94 T HN 0.353 nan 8.240 nan 0.000 0.444 95 F N 2.550 122.621 119.950 0.201 0.000 2.427 95 F HA 0.346 4.876 4.527 0.005 0.000 0.348 95 F C -0.103 175.821 175.800 0.207 0.000 1.125 95 F CA -1.231 56.907 58.000 0.231 0.000 0.989 95 F CB 1.024 40.122 39.000 0.163 0.000 1.165 95 F HN 0.597 nan 8.300 nan 0.000 0.442 96 Y N 5.301 125.721 120.300 0.200 0.000 2.486 96 Y HA 0.398 4.951 4.550 0.005 0.000 0.348 96 Y C -0.381 175.575 175.900 0.094 0.000 1.000 96 Y CA -1.232 56.914 58.100 0.077 0.000 1.253 96 Y CB 0.661 39.162 38.460 0.069 0.000 1.140 96 Y HN 0.524 nan 8.280 nan 0.000 0.526 97 L N 8.344 129.551 121.223 -0.026 0.000 2.401 97 L HA 0.192 4.536 4.340 0.005 0.000 0.283 97 L C -0.323 176.292 176.870 -0.425 0.000 1.151 97 L CA 0.148 54.894 54.840 -0.157 0.000 0.942 97 L CB -0.300 41.734 42.059 -0.041 0.000 1.283 97 L HN 0.576 nan 8.230 nan 0.000 0.442 98 K N 5.922 125.957 120.400 -0.608 0.000 2.262 98 K HA 0.445 4.768 4.320 0.005 0.000 0.282 98 K C -0.898 175.614 176.600 -0.147 0.000 1.066 98 K CA -0.259 55.612 56.287 -0.692 0.000 0.901 98 K CB 0.454 32.570 32.500 -0.640 0.000 1.089 98 K HN 0.586 nan 8.250 nan 0.000 0.476 99 M N 3.969 123.602 119.600 0.055 0.000 2.456 99 M HA 0.182 4.665 4.480 0.005 0.000 0.324 99 M C -0.275 176.195 176.300 0.282 0.000 1.124 99 M CA -1.086 54.296 55.300 0.137 0.000 0.959 99 M CB 1.594 34.278 32.600 0.139 0.000 1.692 99 M HN 0.689 nan 8.290 nan 0.000 0.444 100 D N 1.571 122.079 120.400 0.180 0.000 2.378 100 D HA -0.050 4.593 4.640 0.005 0.000 0.238 100 D C 0.571 176.863 176.300 -0.013 0.000 1.180 100 D CA -0.162 53.936 54.000 0.165 0.000 0.895 100 D CB 1.276 42.123 40.800 0.077 0.000 1.192 100 D HN 0.670 nan 8.370 nan 0.000 0.438 101 F N 1.019 120.646 119.950 -0.539 0.000 2.091 101 F HA -0.251 4.279 4.527 0.005 0.000 0.299 101 F C 2.132 177.681 175.800 -0.419 0.000 1.103 101 F CA 1.814 59.260 58.000 -0.923 0.000 1.228 101 F CB 0.164 38.475 39.000 -1.147 0.000 0.984 101 F HN 0.333 nan 8.300 nan 0.000 0.477 102 E N -0.349 119.703 120.200 -0.246 0.000 2.106 102 E HA -0.145 4.208 4.350 0.005 0.000 0.192 102 E C 2.156 178.609 176.600 -0.244 0.000 0.984 102 E CA 1.862 58.105 56.400 -0.262 0.000 0.806 102 E CB -0.772 28.872 29.700 -0.094 0.000 0.750 102 E HN 0.339 nan 8.360 nan 0.000 0.458 103 T N 1.388 115.845 114.554 -0.161 0.000 2.746 103 T HA -0.105 4.248 4.350 0.005 0.000 0.267 103 T C 1.726 176.340 174.700 -0.143 0.000 1.039 103 T CA 0.747 62.778 62.100 -0.115 0.000 1.142 103 T CB -0.214 68.622 68.868 -0.053 0.000 0.866 103 T HN 0.102 nan 8.240 nan 0.000 0.444 104 L N 0.705 121.818 121.223 -0.183 0.000 2.056 104 L HA -0.063 4.280 4.340 0.005 0.000 0.207 104 L C 2.277 178.995 176.870 -0.254 0.000 1.078 104 L CA 1.491 56.229 54.840 -0.169 0.000 0.749 104 L CB -0.441 41.526 42.059 -0.154 0.000 0.901 104 L HN 0.237 nan 8.230 nan 0.000 0.433 105 I N 0.145 120.451 120.570 -0.439 0.000 2.226 105 I HA -0.306 3.867 4.170 0.005 0.000 0.245 105 I C 2.501 178.476 176.117 -0.237 0.000 1.100 105 I CA 1.208 62.260 61.300 -0.414 0.000 1.374 105 I CB -0.852 36.772 38.000 -0.627 0.000 1.057 105 I HN 0.319 nan 8.210 nan 0.000 0.413 106 K N 0.622 120.899 120.400 -0.204 0.000 2.009 106 K HA -0.182 4.141 4.320 0.005 0.000 0.210 106 K C 2.298 178.840 176.600 -0.097 0.000 1.049 106 K CA 1.450 57.660 56.287 -0.129 0.000 0.929 106 K CB -0.025 32.410 32.500 -0.108 0.000 0.714 106 K HN 0.202 nan 8.250 nan 0.000 0.440 107 R N 0.421 120.866 120.500 -0.091 0.000 2.083 107 R HA -0.120 4.223 4.340 0.005 0.000 0.237 107 R C 2.420 178.688 176.300 -0.054 0.000 1.137 107 R CA 1.370 57.435 56.100 -0.059 0.000 0.951 107 R CB -0.374 29.902 30.300 -0.041 0.000 0.851 107 R HN 0.207 nan 8.270 nan 0.000 0.434 108 L N 0.793 121.974 121.223 -0.070 0.000 2.046 108 L HA -0.140 4.203 4.340 0.005 0.000 0.208 108 L C 0.399 177.236 176.870 -0.055 0.000 1.077 108 L CA 0.673 55.480 54.840 -0.056 0.000 0.747 108 L CB -0.456 41.562 42.059 -0.068 0.000 0.896 108 L HN 0.114 nan 8.230 nan 0.000 0.432 109 N N 1.886 120.542 118.700 -0.073 0.000 2.400 109 N HA 0.045 4.788 4.740 0.005 0.000 0.278 109 N C 0.081 175.562 175.510 -0.049 0.000 1.247 109 N CA 0.302 53.316 53.050 -0.060 0.000 0.970 109 N CB 0.418 38.862 38.487 -0.071 0.000 1.312 109 N HN 0.261 nan 8.380 nan 0.000 0.488 120 N N 1.241 119.946 118.700 0.008 0.000 2.951 120 N HA -0.426 4.317 4.740 0.005 0.000 0.218 120 N C 1.080 176.601 175.510 0.017 0.000 0.858 120 N CA 1.900 54.956 53.050 0.010 0.000 1.050 120 N CB -1.102 37.390 38.487 0.009 0.000 1.012 120 N HN 0.710 nan 8.380 nan 0.000 0.611 121 N N 2.065 120.776 118.700 0.019 0.000 1.234 121 N HA -0.300 4.443 4.740 0.005 0.000 0.107 121 N C 1.223 176.760 175.510 0.046 0.000 0.305 121 N CA 3.495 56.560 53.050 0.025 0.000 0.848 121 N CB -1.446 37.051 38.487 0.016 0.000 0.648 121 N HN 0.727 nan 8.380 nan 0.000 1.384 122 L N -0.147 121.116 121.223 0.067 0.000 2.628 122 L HA 0.180 4.524 4.340 0.005 0.000 0.229 122 L C 2.008 178.938 176.870 0.100 0.000 1.137 122 L CA 0.335 55.255 54.840 0.134 0.000 0.909 122 L CB -0.121 42.077 42.059 0.232 0.000 1.137 122 L HN 0.293 nan 8.230 nan 0.000 0.470 123 T N -0.235 114.343 114.554 0.039 0.000 2.684 123 T HA -0.221 4.132 4.350 0.005 0.000 0.267 123 T C 1.893 176.592 174.700 -0.001 0.000 1.036 123 T CA 1.569 63.668 62.100 -0.002 0.000 1.148 123 T CB -0.055 68.812 68.868 -0.001 0.000 0.863 123 T HN 0.413 nan 8.240 nan 0.000 0.436 124 Q N 0.402 120.219 119.800 0.028 0.000 2.079 124 Q HA 0.024 4.367 4.340 0.005 0.000 0.200 124 Q C 2.775 178.815 176.000 0.067 0.000 0.974 124 Q CA 1.254 57.079 55.803 0.037 0.000 0.840 124 Q CB -0.312 28.449 28.738 0.039 0.000 0.898 124 Q HN 0.542 nan 8.270 nan 0.000 0.430 125 A N 1.527 124.413 122.820 0.110 0.000 1.908 125 A HA -0.247 4.077 4.320 0.005 0.000 0.218 125 A C 2.066 179.775 177.584 0.208 0.000 1.181 125 A CA 1.885 54.044 52.037 0.205 0.000 0.627 125 A CB -0.346 18.820 19.000 0.277 0.000 0.818 125 A HN 0.097 nan 8.150 nan 0.000 0.445 126 K N 0.352 120.717 120.400 -0.059 0.000 2.103 126 K HA -0.083 4.240 4.320 0.005 0.000 0.204 126 K C 1.745 178.266 176.600 -0.131 0.000 1.052 126 K CA 1.802 57.774 56.287 -0.524 0.000 0.945 126 K CB -0.332 31.693 32.500 -0.792 0.000 0.722 126 K HN 0.648 nan 8.250 nan 0.000 0.443 127 E N -0.023 120.154 120.200 -0.038 0.000 2.077 127 E HA -0.186 4.167 4.350 0.005 0.000 0.193 127 E C 1.843 178.486 176.600 0.072 0.000 0.989 127 E CA 1.238 57.646 56.400 0.014 0.000 0.800 127 E CB -0.234 29.474 29.700 0.013 0.000 0.746 127 E HN 0.179 nan 8.360 nan 0.000 0.452 128 L N 0.554 121.844 121.223 0.111 0.000 2.056 128 L HA -0.113 4.230 4.340 0.005 0.000 0.207 128 L C 2.080 179.103 176.870 0.254 0.000 1.078 128 L CA 1.448 56.381 54.840 0.155 0.000 0.749 128 L CB -0.521 41.637 42.059 0.165 0.000 0.901 128 L HN 0.066 nan 8.230 nan 0.000 0.433 129 F N 0.514 120.548 119.950 0.139 0.000 2.065 129 F HA -0.247 4.283 4.527 0.005 0.000 0.298 129 F C 2.393 178.342 175.800 0.249 0.000 1.112 129 F CA 2.102 60.222 58.000 0.200 0.000 1.212 129 F CB -0.145 38.882 39.000 0.045 0.000 0.975 129 F HN 0.150 nan 8.300 nan 0.000 0.476 130 E N 0.813 121.159 120.200 0.245 0.000 2.106 130 E HA -0.237 4.116 4.350 0.005 0.000 0.192 130 E C 2.122 178.726 176.600 0.007 0.000 0.984 130 E CA 1.620 58.093 56.400 0.122 0.000 0.806 130 E CB -0.507 29.258 29.700 0.109 0.000 0.750 130 E HN 0.633 nan 8.360 nan 0.000 0.458 131 K N 0.502 120.907 120.400 0.009 0.000 2.097 131 K HA -0.043 4.280 4.320 0.005 0.000 0.205 131 K C 2.098 178.605 176.600 -0.155 0.000 1.050 131 K CA 0.849 57.103 56.287 -0.055 0.000 0.938 131 K CB 0.024 32.504 32.500 -0.034 0.000 0.718 131 K HN -0.143 nan 8.250 nan 0.000 0.442 132 R N 0.975 121.382 120.500 -0.154 0.000 2.093 132 R HA -0.073 4.270 4.340 0.005 0.000 0.224 132 R C 2.412 178.286 176.300 -0.710 0.000 1.101 132 R CA 1.547 57.369 56.100 -0.463 0.000 0.979 132 R CB -0.286 29.806 30.300 -0.346 0.000 0.877 132 R HN 0.558 nan 8.270 nan 0.000 0.441 133 Q N 0.356 119.962 119.800 -0.325 0.000 2.084 133 Q HA -0.109 4.234 4.340 0.005 0.000 0.202 133 Q C 1.884 177.728 176.000 -0.261 0.000 0.978 133 Q CA 1.792 57.450 55.803 -0.242 0.000 0.844 133 Q CB -0.079 28.568 28.738 -0.152 0.000 0.898 133 Q HN 0.280 nan 8.270 nan 0.000 0.426 134 A N 0.816 123.517 122.820 -0.198 0.000 1.908 134 A HA -0.175 4.148 4.320 0.005 0.000 0.218 134 A C 2.050 179.500 177.584 -0.224 0.000 1.181 134 A CA 1.407 53.352 52.037 -0.153 0.000 0.627 134 A CB -0.739 18.199 19.000 -0.103 0.000 0.818 134 A HN 0.484 nan 8.150 nan 0.000 0.445 135 L N -2.123 118.894 121.223 -0.343 0.000 2.093 135 L HA -0.194 4.149 4.340 0.005 0.000 0.208 135 L C 2.585 179.218 176.870 -0.394 0.000 1.085 135 L CA 1.367 55.984 54.840 -0.372 0.000 0.755 135 L CB -0.710 41.076 42.059 -0.455 0.000 0.904 135 L HN 0.530 nan 8.230 nan 0.000 0.435 136 Y N 0.406 120.429 120.300 -0.461 0.000 2.165 136 Y HA -0.270 4.283 4.550 0.005 0.000 0.286 136 Y C 2.618 178.234 175.900 -0.474 0.000 1.155 136 Y CA 1.076 58.796 58.100 -0.633 0.000 1.164 136 Y CB -0.196 37.431 38.460 -1.388 0.000 0.978 136 Y HN 0.224 nan 8.280 nan 0.000 0.513 137 E N 0.299 120.354 120.200 -0.242 0.000 2.150 137 E HA -0.193 4.160 4.350 0.005 0.000 0.193 137 E C 1.979 178.547 176.600 -0.052 0.000 0.985 137 E CA 0.797 57.160 56.400 -0.062 0.000 0.814 137 E CB -0.122 29.591 29.700 0.022 0.000 0.752 137 E HN 0.348 nan 8.360 nan 0.000 0.466 138 K N 0.700 121.046 120.400 -0.090 0.000 2.209 138 K HA -0.073 4.250 4.320 0.005 0.000 0.204 138 K C 1.409 177.970 176.600 -0.065 0.000 1.048 138 K CA 0.895 57.137 56.287 -0.075 0.000 0.940 138 K CB 0.182 32.626 32.500 -0.093 0.000 0.729 138 K HN 0.003 nan 8.250 nan 0.000 0.451 139 N N -0.300 118.362 118.700 -0.064 0.000 2.230 139 N HA 0.077 4.820 4.740 0.005 0.000 0.202 139 N C -0.849 174.648 175.510 -0.023 0.000 1.119 139 N CA 0.064 53.091 53.050 -0.039 0.000 0.851 139 N CB 1.044 39.515 38.487 -0.026 0.000 0.990 139 N HN 0.061 nan 8.380 nan 0.000 0.497 140 A N -0.099 122.708 122.820 -0.022 0.000 2.301 140 A HA 0.472 4.795 4.320 0.005 0.000 0.312 140 A C 1.028 178.546 177.584 -0.110 0.000 1.182 140 A CA -0.373 51.660 52.037 -0.006 0.000 0.826 140 A CB 0.891 19.949 19.000 0.098 0.000 1.134 140 A HN 0.083 nan 8.150 nan 0.000 0.501 141 S N 0.684 116.259 115.700 -0.208 0.000 2.414 141 S HA 0.205 4.678 4.470 0.005 0.000 0.227 141 S C -0.219 173.960 174.600 -0.701 0.000 1.022 141 S CA 1.005 58.935 58.200 -0.449 0.000 0.958 141 S CB -0.231 62.681 63.200 -0.480 0.000 0.797 141 S HN 0.604 nan 8.310 nan 0.000 0.493 142 F N -0.288 119.576 119.950 -0.142 0.000 2.619 142 F HA 0.506 5.036 4.527 0.005 0.000 0.308 142 F C -0.851 175.053 175.800 0.174 0.000 1.097 142 F CA -0.995 57.023 58.000 0.031 0.000 0.953 142 F CB 1.508 40.590 39.000 0.136 0.000 1.287 142 F HN -0.158 nan 8.300 nan 0.000 0.446 143 I N 4.158 124.992 120.570 0.440 0.000 2.339 143 I HA 0.388 4.561 4.170 0.005 0.000 0.290 143 I C -0.593 175.746 176.117 0.370 0.000 0.994 143 I CA -0.472 61.037 61.300 0.349 0.000 1.191 143 I CB 1.234 39.393 38.000 0.265 0.000 1.343 143 I HN 0.383 nan 8.210 nan 0.000 0.458 144 I N 5.135 125.853 120.570 0.245 0.000 2.365 144 I HA 0.123 4.296 4.170 0.005 0.000 0.291 144 I C 0.247 176.382 176.117 0.031 0.000 1.004 144 I CA -0.358 61.029 61.300 0.146 0.000 1.311 144 I CB 0.944 38.973 38.000 0.047 0.000 1.401 144 I HN 0.501 nan 8.210 nan 0.000 0.491 145 D N 5.734 126.167 120.400 0.055 0.000 2.352 145 D HA 0.204 4.847 4.640 0.005 0.000 0.245 145 D C 0.672 176.962 176.300 -0.017 0.000 1.224 145 D CA -0.067 53.944 54.000 0.019 0.000 0.879 145 D CB 1.493 42.326 40.800 0.056 0.000 1.057 145 D HN 0.652 nan 8.370 nan 0.000 0.491 146 A N 4.699 127.496 122.820 -0.039 0.000 2.238 146 A HA -0.003 4.320 4.320 0.005 0.000 0.208 146 A C 1.944 179.516 177.584 -0.019 0.000 1.177 146 A CA 0.194 52.208 52.037 -0.038 0.000 0.804 146 A CB -0.036 18.937 19.000 -0.045 0.000 0.823 146 A HN 0.572 nan 8.150 nan 0.000 0.482 147 R N -0.610 119.886 120.500 -0.006 0.000 2.189 147 R HA -0.053 4.290 4.340 0.005 0.000 0.218 147 R C 1.894 178.189 176.300 -0.008 0.000 1.074 147 R CA 0.894 56.993 56.100 -0.001 0.000 0.991 147 R CB -0.194 30.113 30.300 0.012 0.000 0.883 147 R HN 0.453 nan 8.270 nan 0.000 0.457 148 G N 0.232 109.025 108.800 -0.012 0.000 2.985 148 G HA2 0.311 4.274 3.960 0.005 0.000 0.209 148 G HA3 0.311 4.274 3.960 0.005 0.000 0.209 148 G C 0.415 175.300 174.900 -0.025 0.000 1.165 148 G CA 0.345 45.435 45.100 -0.017 0.000 0.776 148 G HN 0.521 nan 8.290 nan 0.000 0.541 149 G N -0.739 108.044 108.800 -0.028 0.000 2.712 149 G HA2 -0.138 3.825 3.960 0.005 0.000 0.683 149 G HA3 -0.138 3.825 3.960 0.005 0.000 0.683 149 G C 0.463 175.337 174.900 -0.044 0.000 1.320 149 G CA -0.248 44.833 45.100 -0.032 0.000 0.847 149 G HN 0.508 nan 8.290 nan 0.000 0.553 150 L N 0.502 121.699 121.223 -0.044 0.000 1.989 150 L HA -0.083 4.261 4.340 0.005 0.000 0.211 150 L C 2.413 179.241 176.870 -0.070 0.000 1.071 150 L CA 3.094 57.901 54.840 -0.055 0.000 0.749 150 L CB -1.275 40.756 42.059 -0.046 0.000 0.890 150 L HN 0.723 nan 8.230 nan 0.000 0.431 151 N N 0.603 119.266 118.700 -0.060 0.000 2.166 151 N HA -0.223 4.520 4.740 0.005 0.000 0.186 151 N C 1.667 177.128 175.510 -0.080 0.000 1.019 151 N CA 1.612 54.622 53.050 -0.067 0.000 0.856 151 N CB -0.397 38.059 38.487 -0.052 0.000 0.993 151 N HN 0.487 nan 8.380 nan 0.000 0.426 152 N N 0.509 119.167 118.700 -0.071 0.000 2.188 152 N HA -0.012 4.731 4.740 0.005 0.000 0.184 152 N C 1.552 176.993 175.510 -0.115 0.000 1.018 152 N CA 1.045 54.049 53.050 -0.076 0.000 0.858 152 N CB -0.034 38.422 38.487 -0.051 0.000 0.989 152 N HN -0.023 nan 8.380 nan 0.000 0.426 153 S N 0.260 115.890 115.700 -0.116 0.000 2.368 153 S HA -0.029 4.445 4.470 0.005 0.000 0.224 153 S C 1.805 176.272 174.600 -0.222 0.000 1.029 153 S CA 0.462 58.569 58.200 -0.155 0.000 0.988 153 S CB -0.381 62.748 63.200 -0.118 0.000 0.838 153 S HN 0.369 nan 8.310 nan 0.000 0.462 154 L N 1.677 122.789 121.223 -0.184 0.000 2.042 154 L HA -0.161 4.183 4.340 0.005 0.000 0.210 154 L C 2.503 179.233 176.870 -0.233 0.000 1.076 154 L CA 1.660 56.378 54.840 -0.203 0.000 0.749 154 L CB -0.413 41.561 42.059 -0.142 0.000 0.893 154 L HN 0.321 nan 8.230 nan 0.000 0.432 155 K N -0.348 119.933 120.400 -0.197 0.000 2.063 155 K HA -0.253 4.071 4.320 0.005 0.000 0.208 155 K C 2.003 178.420 176.600 -0.305 0.000 1.048 155 K CA 1.719 57.892 56.287 -0.190 0.000 0.928 155 K CB -0.040 32.384 32.500 -0.127 0.000 0.713 155 K HN 0.463 nan 8.250 nan 0.000 0.442 156 Q N 0.012 119.550 119.800 -0.437 0.000 2.050 156 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 156 Q C 2.152 177.394 176.000 -1.263 0.000 0.980 156 Q CA 1.749 56.985 55.803 -0.944 0.000 0.840 156 Q CB -0.031 28.197 28.738 -0.850 0.000 0.898 156 Q HN 0.146 nan 8.270 nan 0.000 0.424 157 V N 1.164 120.619 119.914 -0.764 0.000 2.295 157 V HA -0.267 3.856 4.120 0.005 0.000 0.246 157 V C 2.189 178.034 176.094 -0.415 0.000 1.049 157 V CA 1.620 63.527 62.300 -0.655 0.000 1.024 157 V CB -0.528 30.879 31.823 -0.692 0.000 0.648 157 V HN 0.352 nan 8.190 nan 0.000 0.447 158 L N -0.324 120.707 121.223 -0.321 0.000 2.093 158 L HA -0.228 4.115 4.340 0.005 0.000 0.208 158 L C 2.640 179.452 176.870 -0.096 0.000 1.085 158 L CA 1.948 56.685 54.840 -0.171 0.000 0.755 158 L CB -0.631 41.346 42.059 -0.136 0.000 0.904 158 L HN 0.432 nan 8.230 nan 0.000 0.435 159 Q N -0.069 119.668 119.800 -0.106 0.000 2.079 159 Q HA -0.129 4.215 4.340 0.005 0.000 0.200 159 Q C 0.753 176.873 176.000 0.201 0.000 0.974 159 Q CA 0.946 56.781 55.803 0.053 0.000 0.840 159 Q CB 0.106 28.904 28.738 0.100 0.000 0.898 159 Q HN 0.158 nan 8.270 nan 0.000 0.430 160 F N 0.000 119.833 119.950 -0.196 0.000 2.286 160 F HA 0.000 4.530 4.527 0.005 0.000 0.279 160 F CA 0.000 57.760 58.000 -0.399 0.000 1.383 160 F CB 0.000 38.478 39.000 -0.870 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574