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 1zui_1_A DATA FIRST_RESID 2 DATA SEQUENCE QHLVLIGFMG SGKSSLAQEL GLALKLEVLD TDMIISERVG LSVREIFEEL DATA SEQUENCE GEDNFRMFEK NLIDELKTLK TPHVISTGGG IVMHENLKGL GTTFYLKMDF DATA SEQUENCE ETLIKRLNQX XREKRPLLNN LTQAKELFEK RQALYEKNAS FIIDARGGLN DATA SEQUENCE NSLKQVLQFI 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 0.000 175.949 176.000 -0.085 0.000 1.003 2 Q CA 0.000 55.742 55.803 -0.101 0.000 1.022 2 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 3 H N 1.307 120.449 119.070 0.120 0.000 3.058 3 H HA 0.042 4.599 4.556 0.002 0.000 0.347 3 H C 0.146 175.588 175.328 0.191 0.000 1.087 3 H CA 0.393 56.532 56.048 0.152 0.000 1.375 3 H CB 0.742 30.582 29.762 0.130 0.000 1.312 3 H HN 0.352 nan 8.280 nan 0.000 0.607 4 L N 2.961 124.406 121.223 0.369 0.000 2.282 4 L HA 0.200 4.542 4.340 0.003 0.000 0.287 4 L C -0.119 176.978 176.870 0.377 0.000 1.075 4 L CA -0.548 54.552 54.840 0.432 0.000 0.839 4 L CB 0.544 42.809 42.059 0.343 0.000 1.219 4 L HN 0.139 nan 8.230 nan 0.000 0.434 5 V N 5.106 125.250 119.914 0.383 0.000 2.347 5 V HA 0.338 4.460 4.120 0.003 0.000 0.280 5 V C 0.378 176.676 176.094 0.340 0.000 1.021 5 V CA -0.470 61.996 62.300 0.277 0.000 0.847 5 V CB 1.749 33.685 31.823 0.188 0.000 0.990 5 V HN 0.531 nan 8.190 nan 0.000 0.444 6 L N 6.911 128.296 121.223 0.270 0.000 2.290 6 L HA 0.623 4.965 4.340 0.003 0.000 0.284 6 L C -0.011 176.979 176.870 0.201 0.000 1.078 6 L CA -0.080 54.911 54.840 0.253 0.000 0.815 6 L CB 0.802 42.964 42.059 0.171 0.000 1.162 6 L HN 0.662 nan 8.230 nan 0.000 0.435 7 I N -0.258 120.443 120.570 0.218 0.000 3.145 7 I HA 1.052 5.224 4.170 0.003 0.000 0.313 7 I C 0.091 176.261 176.117 0.087 0.000 1.122 7 I CA -0.536 60.865 61.300 0.168 0.000 0.987 7 I CB 2.473 40.586 38.000 0.189 0.000 1.236 7 I HN 0.666 nan 8.210 nan 0.000 0.453 8 G N 1.713 110.398 108.800 -0.192 0.000 2.315 8 G HA2 0.095 4.056 3.960 0.003 0.000 0.296 8 G HA3 0.095 4.056 3.960 0.003 0.000 0.296 8 G C -1.963 172.767 174.900 -0.283 0.000 1.289 8 G CA -0.700 43.949 45.100 -0.752 0.000 0.996 8 G HN 0.799 nan 8.290 nan 0.000 0.487 9 F N 0.755 120.560 119.950 -0.240 0.000 2.380 9 F HA 0.778 5.307 4.527 0.004 0.000 0.321 9 F C 1.252 177.129 175.800 0.127 0.000 1.103 9 F CA -0.899 57.175 58.000 0.124 0.000 1.067 9 F CB 1.317 40.509 39.000 0.320 0.000 1.265 9 F HN 0.529 nan 8.300 nan 0.000 0.517 10 M N 2.717 122.241 119.600 -0.125 0.000 2.269 10 M HA 0.182 4.664 4.480 0.003 0.000 0.350 10 M C 0.871 177.253 176.300 0.137 0.000 1.429 10 M CA 1.494 56.778 55.300 -0.027 0.000 1.063 10 M CB -0.196 32.311 32.600 -0.155 0.000 1.841 10 M HN 0.942 nan 8.290 nan 0.000 0.455 11 G N 1.573 110.427 108.800 0.091 0.000 2.179 11 G HA2 -0.240 3.722 3.960 0.003 0.000 0.220 11 G HA3 -0.240 3.722 3.960 0.003 0.000 0.220 11 G C 0.529 175.482 174.900 0.087 0.000 0.990 11 G CA 0.432 45.577 45.100 0.074 0.000 0.646 11 G HN 0.815 nan 8.290 nan 0.000 0.517 12 S N -0.246 115.526 115.700 0.119 0.000 2.593 12 S HA 0.446 4.918 4.470 0.003 0.000 0.217 12 S C 1.881 176.515 174.600 0.057 0.000 0.966 12 S CA 1.189 59.448 58.200 0.097 0.000 0.914 12 S CB 0.450 63.722 63.200 0.121 0.000 0.776 12 S HN 2.313 nan 8.310 nan 0.000 0.523 13 G N 1.709 110.538 108.800 0.049 0.000 2.145 13 G HA2 -0.210 3.752 3.960 0.003 0.000 0.176 13 G HA3 -0.210 3.752 3.960 0.003 0.000 0.176 13 G C 0.587 175.508 174.900 0.035 0.000 1.013 13 G CA 0.131 45.250 45.100 0.032 0.000 0.689 13 G HN 0.482 nan 8.290 nan 0.000 0.506 14 K N 0.559 120.989 120.400 0.048 0.000 2.002 14 K HA -0.079 4.243 4.320 0.003 0.000 0.209 14 K C 2.606 179.233 176.600 0.045 0.000 1.048 14 K CA 1.839 58.160 56.287 0.057 0.000 0.930 14 K CB -0.387 32.157 32.500 0.074 0.000 0.714 14 K HN 0.369 nan 8.250 nan 0.000 0.438 15 S N 1.410 117.133 115.700 0.039 0.000 2.382 15 S HA -0.100 4.372 4.470 0.003 0.000 0.228 15 S C 2.250 176.864 174.600 0.023 0.000 1.027 15 S CA 1.423 59.642 58.200 0.032 0.000 0.991 15 S CB -0.218 62.998 63.200 0.027 0.000 0.823 15 S HN 0.190 nan 8.310 nan 0.000 0.469 16 S N 1.909 117.619 115.700 0.018 0.000 2.345 16 S HA 0.080 4.552 4.470 0.003 0.000 0.220 16 S C 1.790 176.394 174.600 0.006 0.000 1.031 16 S CA 0.674 58.880 58.200 0.010 0.000 0.996 16 S CB -0.597 62.606 63.200 0.005 0.000 0.882 16 S HN 0.332 nan 8.310 nan 0.000 0.445 17 L N 1.262 122.489 121.223 0.007 0.000 2.021 17 L HA -0.281 4.060 4.340 0.003 0.000 0.215 17 L C 2.683 179.552 176.870 -0.001 0.000 1.074 17 L CA 1.730 56.568 54.840 -0.003 0.000 0.760 17 L CB -0.764 41.294 42.059 -0.002 0.000 0.889 17 L HN 0.384 nan 8.230 nan 0.000 0.433 18 A N -0.799 122.031 122.820 0.018 0.000 1.908 18 A HA -0.326 3.996 4.320 0.003 0.000 0.218 18 A C 2.198 179.793 177.584 0.019 0.000 1.181 18 A CA 2.114 54.167 52.037 0.026 0.000 0.627 18 A CB -0.699 18.329 19.000 0.047 0.000 0.818 18 A HN 0.652 nan 8.150 nan 0.000 0.445 19 Q N -1.004 118.804 119.800 0.015 0.000 2.079 19 Q HA -0.242 4.100 4.340 0.003 0.000 0.200 19 Q C 2.004 178.005 176.000 0.001 0.000 0.974 19 Q CA 1.803 57.613 55.803 0.011 0.000 0.840 19 Q CB -0.197 28.547 28.738 0.010 0.000 0.898 19 Q HN 0.538 nan 8.270 nan 0.000 0.430 20 E N 0.968 121.165 120.200 -0.006 0.000 2.038 20 E HA -0.158 4.194 4.350 0.003 0.000 0.195 20 E C 2.070 178.659 176.600 -0.020 0.000 1.000 20 E CA 1.289 57.681 56.400 -0.014 0.000 0.803 20 E CB -0.552 29.136 29.700 -0.020 0.000 0.750 20 E HN 0.455 nan 8.360 nan 0.000 0.448 21 L N -0.432 120.777 121.223 -0.023 0.000 2.042 21 L HA -0.145 4.197 4.340 0.003 0.000 0.210 21 L C 2.398 179.259 176.870 -0.014 0.000 1.076 21 L CA 1.414 56.236 54.840 -0.031 0.000 0.749 21 L CB -0.798 41.237 42.059 -0.040 0.000 0.893 21 L HN 0.304 nan 8.230 nan 0.000 0.432 22 G N 0.038 108.838 108.800 0.001 0.000 2.491 22 G HA2 -0.269 3.693 3.960 0.003 0.000 0.218 22 G HA3 -0.269 3.693 3.960 0.003 0.000 0.218 22 G C 1.567 176.463 174.900 -0.007 0.000 1.180 22 G CA 0.903 46.005 45.100 0.004 0.000 0.774 22 G HN 0.243 nan 8.290 nan 0.000 0.562 23 L N 0.789 122.008 121.223 -0.008 0.000 1.971 23 L HA -0.154 4.188 4.340 0.003 0.000 0.215 23 L C 3.462 180.324 176.870 -0.015 0.000 1.072 23 L CA 1.376 56.210 54.840 -0.011 0.000 0.758 23 L CB -0.610 41.443 42.059 -0.010 0.000 0.889 23 L HN 0.311 nan 8.230 nan 0.000 0.433 24 A N -0.471 122.338 122.820 -0.019 0.000 1.986 24 A HA -0.156 4.166 4.320 0.003 0.000 0.220 24 A C 2.068 179.640 177.584 -0.021 0.000 1.171 24 A CA 1.650 53.673 52.037 -0.023 0.000 0.640 24 A CB -0.532 18.448 19.000 -0.033 0.000 0.811 24 A HN 0.461 nan 8.150 nan 0.000 0.451 25 L N -0.975 120.238 121.223 -0.017 0.000 2.766 25 L HA 0.095 4.437 4.340 0.003 0.000 0.242 25 L C 0.656 177.519 176.870 -0.012 0.000 1.136 25 L CA 0.207 55.039 54.840 -0.013 0.000 0.933 25 L CB 0.063 42.119 42.059 -0.006 0.000 1.241 25 L HN 0.579 nan 8.230 nan 0.000 0.522 26 K N 1.706 122.097 120.400 -0.015 0.000 4.166 26 K HA -0.210 4.112 4.320 0.003 0.000 0.276 26 K C -1.192 175.390 176.600 -0.030 0.000 0.808 26 K CA 0.645 56.920 56.287 -0.020 0.000 0.717 26 K CB -1.410 31.080 32.500 -0.018 0.000 1.774 26 K HN 0.362 nan 8.250 nan 0.000 0.427 27 L N 1.677 122.881 121.223 -0.031 0.000 2.342 27 L HA 0.371 4.713 4.340 0.003 0.000 0.271 27 L C 0.396 177.227 176.870 -0.066 0.000 1.008 27 L CA -1.192 53.613 54.840 -0.058 0.000 0.818 27 L CB 1.715 43.765 42.059 -0.015 0.000 1.296 27 L HN 0.373 nan 8.230 nan 0.000 0.427 28 E N 0.632 120.736 120.200 -0.161 0.000 2.373 28 E HA 0.231 4.583 4.350 0.003 0.000 0.267 28 E C -1.076 175.559 176.600 0.059 0.000 1.032 28 E CA -0.143 56.206 56.400 -0.085 0.000 0.889 28 E CB 1.390 31.012 29.700 -0.130 0.000 0.984 28 E HN 0.174 nan 8.360 nan 0.000 0.425 29 V N 5.175 125.148 119.914 0.099 0.000 2.384 29 V HA 0.316 4.438 4.120 0.003 0.000 0.287 29 V C -0.211 175.944 176.094 0.103 0.000 1.020 29 V CA -0.615 61.746 62.300 0.103 0.000 0.850 29 V CB 0.762 32.620 31.823 0.058 0.000 0.987 29 V HN 0.490 nan 8.190 nan 0.000 0.436 30 L N 3.812 125.086 121.223 0.086 0.000 2.334 30 L HA 0.687 5.029 4.340 0.003 0.000 0.272 30 L C -0.293 176.589 176.870 0.021 0.000 1.020 30 L CA -0.468 54.388 54.840 0.025 0.000 0.812 30 L CB 1.890 43.918 42.059 -0.052 0.000 1.264 30 L HN 0.574 nan 8.230 nan 0.000 0.439 31 D N 0.192 120.600 120.400 0.014 0.000 2.473 31 D HA 0.103 4.745 4.640 0.003 0.000 0.253 31 D C 0.878 177.191 176.300 0.023 0.000 1.233 31 D CA -0.208 53.807 54.000 0.027 0.000 0.908 31 D CB 1.927 42.746 40.800 0.032 0.000 1.170 31 D HN 0.733 nan 8.370 nan 0.000 0.558 32 T N 1.093 115.664 114.554 0.028 0.000 2.759 32 T HA -0.188 4.164 4.350 0.003 0.000 0.269 32 T C 1.138 175.879 174.700 0.069 0.000 1.042 32 T CA 1.106 63.220 62.100 0.023 0.000 1.140 32 T CB 0.096 68.976 68.868 0.020 0.000 0.864 32 T HN 0.235 nan 8.240 nan 0.000 0.455 33 D N 0.655 121.129 120.400 0.123 0.000 2.117 33 D HA 0.026 4.668 4.640 0.003 0.000 0.198 33 D C 2.070 178.444 176.300 0.124 0.000 0.982 33 D CA 0.884 55.005 54.000 0.200 0.000 0.828 33 D CB -0.274 40.629 40.800 0.171 0.000 0.967 33 D HN 0.232 nan 8.370 nan 0.000 0.464 34 M N 0.278 119.919 119.600 0.069 0.000 2.117 34 M HA -0.057 4.425 4.480 0.003 0.000 0.262 34 M C 2.236 178.545 176.300 0.015 0.000 1.065 34 M CA 0.816 56.138 55.300 0.036 0.000 1.114 34 M CB -0.766 31.849 32.600 0.025 0.000 1.361 34 M HN 0.032 nan 8.290 nan 0.000 0.408 35 I N -0.886 119.686 120.570 0.003 0.000 2.315 35 I HA -0.274 3.898 4.170 0.003 0.000 0.248 35 I C 2.088 178.170 176.117 -0.058 0.000 1.117 35 I CA 0.892 62.174 61.300 -0.030 0.000 1.404 35 I CB -0.230 37.742 38.000 -0.046 0.000 1.071 35 I HN 0.180 nan 8.210 nan 0.000 0.419 36 I N -0.416 120.129 120.570 -0.043 0.000 2.233 36 I HA -0.275 3.897 4.170 0.003 0.000 0.243 36 I C 2.740 178.799 176.117 -0.097 0.000 1.093 36 I CA 1.270 62.502 61.300 -0.113 0.000 1.380 36 I CB -0.426 37.547 38.000 -0.044 0.000 1.067 36 I HN 0.153 nan 8.210 nan 0.000 0.413 37 S N 0.989 116.697 115.700 0.014 0.000 2.383 37 S HA -0.265 4.207 4.470 0.003 0.000 0.229 37 S C 1.935 176.515 174.600 -0.032 0.000 1.030 37 S CA 2.188 60.397 58.200 0.015 0.000 1.002 37 S CB -0.273 62.955 63.200 0.046 0.000 0.829 37 S HN 0.652 nan 8.310 nan 0.000 0.467 38 E N 0.081 120.257 120.200 -0.039 0.000 2.318 38 E HA 0.077 4.429 4.350 0.003 0.000 0.193 38 E C 2.101 178.659 176.600 -0.071 0.000 0.998 38 E CA 0.425 56.800 56.400 -0.042 0.000 0.859 38 E CB -0.313 29.370 29.700 -0.028 0.000 0.812 38 E HN 0.430 nan 8.360 nan 0.000 0.492 39 R N 0.280 120.712 120.500 -0.113 0.000 2.090 39 R HA 0.025 4.367 4.340 0.003 0.000 0.228 39 R C 2.040 178.247 176.300 -0.155 0.000 1.110 39 R CA 1.316 57.334 56.100 -0.137 0.000 0.973 39 R CB -0.042 30.142 30.300 -0.193 0.000 0.869 39 R HN 0.116 nan 8.270 nan 0.000 0.440 40 V N -0.597 119.194 119.914 -0.205 0.000 2.951 40 V HA 0.092 4.214 4.120 0.003 0.000 0.255 40 V C 1.307 177.358 176.094 -0.071 0.000 1.088 40 V CA 1.164 63.353 62.300 -0.184 0.000 1.109 40 V CB -0.121 31.546 31.823 -0.261 0.000 0.724 40 V HN 0.667 nan 8.190 nan 0.000 0.471 41 G N 0.552 109.321 108.800 -0.052 0.000 2.160 41 G HA2 -0.235 3.727 3.960 0.003 0.000 0.244 41 G HA3 -0.235 3.727 3.960 0.003 0.000 0.244 41 G C -0.191 174.708 174.900 -0.003 0.000 1.022 41 G CA 0.459 45.546 45.100 -0.022 0.000 0.741 41 G HN 0.440 nan 8.290 nan 0.000 0.508 42 L N 0.291 121.517 121.223 0.006 0.000 2.393 42 L HA 0.654 4.996 4.340 0.003 0.000 0.260 42 L C 1.072 177.961 176.870 0.031 0.000 1.002 42 L CA -0.636 54.221 54.840 0.027 0.000 0.818 42 L CB 2.066 44.157 42.059 0.053 0.000 1.369 42 L HN 0.375 nan 8.230 nan 0.000 0.412 43 S N 0.306 116.023 115.700 0.029 0.000 2.580 43 S HA 0.144 4.616 4.470 0.003 0.000 0.266 43 S C 1.003 175.629 174.600 0.044 0.000 1.354 43 S CA -0.665 57.549 58.200 0.024 0.000 1.008 43 S CB 1.224 64.428 63.200 0.006 0.000 0.898 43 S HN 0.347 nan 8.310 nan 0.000 0.555 44 V N 1.942 121.869 119.914 0.020 0.000 2.427 44 V HA -0.101 4.021 4.120 0.003 0.000 0.248 44 V C 2.967 179.063 176.094 0.003 0.000 1.051 44 V CA 1.710 64.011 62.300 0.002 0.000 1.048 44 V CB -1.076 30.667 31.823 -0.132 0.000 0.666 44 V HN 0.838 nan 8.190 nan 0.000 0.456 45 R N 0.496 120.958 120.500 -0.063 0.000 2.115 45 R HA -0.251 4.091 4.340 0.003 0.000 0.239 45 R C 2.312 178.650 176.300 0.063 0.000 1.133 45 R CA 2.499 58.568 56.100 -0.053 0.000 0.935 45 R CB -0.404 29.864 30.300 -0.052 0.000 0.853 45 R HN 0.660 nan 8.270 nan 0.000 0.433 46 E N -0.045 120.191 120.200 0.061 0.000 2.153 46 E HA -0.154 4.198 4.350 0.003 0.000 0.194 46 E C 2.120 178.793 176.600 0.121 0.000 0.988 46 E CA 1.136 57.583 56.400 0.079 0.000 0.811 46 E CB -0.163 29.570 29.700 0.055 0.000 0.746 46 E HN 0.414 nan 8.360 nan 0.000 0.466 47 I N 0.531 121.197 120.570 0.160 0.000 2.127 47 I HA -0.295 3.877 4.170 0.003 0.000 0.241 47 I C 2.042 178.260 176.117 0.169 0.000 1.075 47 I CA 1.263 62.686 61.300 0.205 0.000 1.334 47 I CB -0.398 37.786 38.000 0.307 0.000 1.040 47 I HN 0.026 nan 8.210 nan 0.000 0.405 48 F N 1.279 121.223 119.950 -0.010 0.000 2.091 48 F HA -0.254 4.274 4.527 0.003 0.000 0.299 48 F C 2.614 178.419 175.800 0.008 0.000 1.103 48 F CA 1.800 59.790 58.000 -0.017 0.000 1.228 48 F CB -0.702 38.250 39.000 -0.080 0.000 0.984 48 F HN 0.098 nan 8.300 nan 0.000 0.477 49 E N -0.594 119.719 120.200 0.188 0.000 2.031 49 E HA -0.230 4.122 4.350 0.003 0.000 0.193 49 E C 2.040 178.685 176.600 0.076 0.000 0.994 49 E CA 1.557 58.022 56.400 0.108 0.000 0.800 49 E CB -0.167 29.581 29.700 0.080 0.000 0.752 49 E HN 0.269 nan 8.360 nan 0.000 0.447 50 E N -0.283 119.963 120.200 0.077 0.000 2.190 50 E HA 0.074 4.426 4.350 0.003 0.000 0.191 50 E C 1.529 178.162 176.600 0.055 0.000 0.978 50 E CA 0.512 56.949 56.400 0.061 0.000 0.839 50 E CB 0.480 30.221 29.700 0.068 0.000 0.787 50 E HN 0.120 nan 8.360 nan 0.000 0.473 51 L N -1.923 119.334 121.223 0.058 0.000 2.840 51 L HA 0.391 4.733 4.340 0.003 0.000 0.249 51 L C 0.482 177.340 176.870 -0.020 0.000 1.119 51 L CA 0.057 54.922 54.840 0.042 0.000 0.930 51 L CB 0.828 42.954 42.059 0.112 0.000 1.295 51 L HN 0.187 nan 8.230 nan 0.000 0.534 52 G N 1.320 110.090 108.800 -0.049 0.000 2.705 52 G HA2 -0.236 3.726 3.960 0.003 0.000 0.686 52 G HA3 -0.236 3.726 3.960 0.003 0.000 0.686 52 G C 0.255 174.994 174.900 -0.269 0.000 1.285 52 G CA 0.107 45.139 45.100 -0.113 0.000 0.800 52 G HN 0.297 nan 8.290 nan 0.000 0.611 53 E N -0.043 119.949 120.200 -0.345 0.000 2.077 53 E HA -0.161 4.191 4.350 0.003 0.000 0.193 53 E C 1.704 178.158 176.600 -0.244 0.000 0.989 53 E CA 1.632 57.702 56.400 -0.549 0.000 0.800 53 E CB -0.059 29.506 29.700 -0.226 0.000 0.746 53 E HN 0.542 nan 8.360 nan 0.000 0.452 54 D N 0.443 120.756 120.400 -0.145 0.000 2.178 54 D HA -0.142 4.500 4.640 0.003 0.000 0.201 54 D C 1.577 177.779 176.300 -0.163 0.000 0.980 54 D CA 0.618 54.552 54.000 -0.111 0.000 0.842 54 D CB -0.349 40.395 40.800 -0.092 0.000 0.948 54 D HN 0.218 nan 8.370 nan 0.000 0.472 55 N N 0.418 118.993 118.700 -0.208 0.000 2.171 55 N HA -0.107 4.635 4.740 0.003 0.000 0.184 55 N C 1.669 176.932 175.510 -0.411 0.000 1.021 55 N CA 0.218 53.049 53.050 -0.365 0.000 0.854 55 N CB -0.551 37.742 38.487 -0.324 0.000 0.994 55 N HN 0.208 nan 8.380 nan 0.000 0.426 56 F N 1.986 121.781 119.950 -0.258 0.000 2.091 56 F HA -0.212 4.317 4.527 0.003 0.000 0.299 56 F C 2.457 178.266 175.800 0.014 0.000 1.103 56 F CA 1.449 59.437 58.000 -0.020 0.000 1.228 56 F CB 0.042 38.882 39.000 -0.266 0.000 0.984 56 F HN -0.100 nan 8.300 nan 0.000 0.477 57 R N -0.144 120.298 120.500 -0.096 0.000 2.120 57 R HA -0.163 4.179 4.340 0.003 0.000 0.234 57 R C 2.374 178.622 176.300 -0.087 0.000 1.123 57 R CA 1.589 57.688 56.100 -0.001 0.000 0.975 57 R CB -0.420 29.935 30.300 0.091 0.000 0.866 57 R HN 0.463 nan 8.270 nan 0.000 0.446 58 M N -0.817 118.654 119.600 -0.215 0.000 2.156 58 M HA -0.104 4.378 4.480 0.003 0.000 0.264 58 M C 1.269 177.425 176.300 -0.240 0.000 1.067 58 M CA 1.657 56.808 55.300 -0.249 0.000 1.131 58 M CB -0.093 32.294 32.600 -0.354 0.000 1.368 58 M HN 0.151 nan 8.290 nan 0.000 0.416 59 F N 1.056 120.866 119.950 -0.233 0.000 2.120 59 F HA -0.268 4.261 4.527 0.004 0.000 0.300 59 F C 2.319 177.902 175.800 -0.363 0.000 1.095 59 F CA 1.362 59.202 58.000 -0.266 0.000 1.249 59 F CB -0.403 38.435 39.000 -0.270 0.000 0.995 59 F HN 0.280 nan 8.300 nan 0.000 0.480 60 E N 0.505 120.503 120.200 -0.336 0.000 2.031 60 E HA -0.274 4.078 4.350 0.003 0.000 0.193 60 E C 2.110 178.407 176.600 -0.505 0.000 0.994 60 E CA 1.377 57.517 56.400 -0.434 0.000 0.800 60 E CB -0.265 29.151 29.700 -0.474 0.000 0.752 60 E HN 0.343 nan 8.360 nan 0.000 0.447 61 K N 0.939 120.981 120.400 -0.596 0.000 2.044 61 K HA -0.225 4.097 4.320 0.003 0.000 0.210 61 K C 1.849 178.322 176.600 -0.211 0.000 1.049 61 K CA 1.838 57.873 56.287 -0.420 0.000 0.927 61 K CB -0.013 32.369 32.500 -0.196 0.000 0.713 61 K HN -0.006 nan 8.250 nan 0.000 0.443 62 N N 1.129 119.743 118.700 -0.144 0.000 2.084 62 N HA -0.182 4.560 4.740 0.003 0.000 0.190 62 N C 1.840 177.303 175.510 -0.079 0.000 1.030 62 N CA 1.096 54.099 53.050 -0.078 0.000 0.849 62 N CB -0.391 38.081 38.487 -0.025 0.000 1.012 62 N HN 0.235 nan 8.380 nan 0.000 0.423 63 L N 0.945 122.111 121.223 -0.096 0.000 2.046 63 L HA -0.089 4.253 4.340 0.003 0.000 0.208 63 L C 2.003 178.812 176.870 -0.101 0.000 1.077 63 L CA 0.973 55.756 54.840 -0.094 0.000 0.747 63 L CB -0.278 41.719 42.059 -0.104 0.000 0.896 63 L HN 0.109 nan 8.230 nan 0.000 0.432 64 I N 0.010 120.503 120.570 -0.129 0.000 2.194 64 I HA -0.376 3.796 4.170 0.003 0.000 0.246 64 I C 1.981 178.062 176.117 -0.059 0.000 1.093 64 I CA 1.538 62.781 61.300 -0.095 0.000 1.355 64 I CB -0.350 37.586 38.000 -0.107 0.000 1.046 64 I HN 0.317 nan 8.210 nan 0.000 0.413 65 D N 0.007 120.372 120.400 -0.059 0.000 2.224 65 D HA -0.183 4.459 4.640 0.003 0.000 0.205 65 D C 1.973 178.257 176.300 -0.027 0.000 0.965 65 D CA 0.968 54.948 54.000 -0.033 0.000 0.852 65 D CB -0.064 40.717 40.800 -0.032 0.000 0.947 65 D HN 0.537 nan 8.370 nan 0.000 0.494 66 E N 0.901 121.076 120.200 -0.041 0.000 2.042 66 E HA -0.071 4.281 4.350 0.003 0.000 0.189 66 E C 2.294 178.867 176.600 -0.044 0.000 0.974 66 E CA 0.131 56.509 56.400 -0.038 0.000 0.806 66 E CB -0.108 29.564 29.700 -0.047 0.000 0.769 66 E HN 0.129 nan 8.360 nan 0.000 0.451 67 L N 0.912 122.091 121.223 -0.074 0.000 2.197 67 L HA -0.213 4.129 4.340 0.003 0.000 0.215 67 L C 2.508 179.381 176.870 0.004 0.000 1.095 67 L CA 1.371 56.143 54.840 -0.114 0.000 0.764 67 L CB -0.412 41.547 42.059 -0.166 0.000 0.897 67 L HN 0.157 nan 8.230 nan 0.000 0.436 68 K N -0.568 119.857 120.400 0.042 0.000 2.439 68 K HA -0.094 4.228 4.320 0.003 0.000 0.197 68 K C 1.875 178.526 176.600 0.084 0.000 1.041 68 K CA 1.562 57.905 56.287 0.093 0.000 0.970 68 K CB -0.032 32.496 32.500 0.046 0.000 0.773 68 K HN 0.481 nan 8.250 nan 0.000 0.479 69 T N -1.814 112.773 114.554 0.056 0.000 3.060 69 T HA 0.187 4.539 4.350 0.003 0.000 0.249 69 T C 0.754 175.489 174.700 0.057 0.000 1.079 69 T CA -0.287 61.838 62.100 0.042 0.000 1.013 69 T CB 0.008 68.887 68.868 0.017 0.000 0.975 69 T HN -0.084 nan 8.240 nan 0.000 0.518 70 L N 1.987 123.261 121.223 0.085 0.000 2.461 70 L HA 0.274 4.616 4.340 0.003 0.000 0.272 70 L C 1.631 178.592 176.870 0.151 0.000 1.197 70 L CA -0.842 54.062 54.840 0.108 0.000 0.836 70 L CB 0.841 42.947 42.059 0.079 0.000 1.105 70 L HN 0.138 nan 8.230 nan 0.000 0.477 71 K N 0.089 120.573 120.400 0.141 0.000 2.078 71 K HA 0.099 4.421 4.320 0.003 0.000 0.203 71 K C 0.604 177.275 176.600 0.118 0.000 1.043 71 K CA 0.648 56.995 56.287 0.100 0.000 0.960 71 K CB -0.860 31.686 32.500 0.077 0.000 0.761 71 K HN 0.427 nan 8.250 nan 0.000 0.448 72 T N 4.184 118.845 114.554 0.179 0.000 2.897 72 T HA 0.315 4.667 4.350 0.003 0.000 0.294 72 T C -2.642 172.237 174.700 0.297 0.000 1.004 72 T CA -1.451 60.735 62.100 0.144 0.000 1.106 72 T CB 1.119 70.029 68.868 0.070 0.000 0.949 72 T HN 0.025 nan 8.240 nan 0.000 0.520 73 P HA 0.164 nan 4.420 nan 0.000 0.268 73 P C -0.357 177.137 177.300 0.324 0.000 1.205 73 P CA -0.004 63.230 63.100 0.223 0.000 0.771 73 P CB 0.411 32.156 31.700 0.074 0.000 0.858 74 H N -0.451 118.909 119.070 0.483 0.000 2.865 74 H HA 0.358 4.915 4.556 0.002 0.000 0.372 74 H C -0.735 174.701 175.328 0.180 0.000 1.173 74 H CA -1.138 55.035 56.048 0.209 0.000 1.147 74 H CB 1.918 31.703 29.762 0.039 0.000 1.805 74 H HN 0.064 nan 8.280 nan 0.000 0.553 75 V N 3.614 123.664 119.914 0.226 0.000 2.432 75 V HA 0.216 4.338 4.120 0.003 0.000 0.275 75 V C 0.317 176.492 176.094 0.134 0.000 1.043 75 V CA -0.166 62.234 62.300 0.166 0.000 0.925 75 V CB 0.554 32.438 31.823 0.101 0.000 0.985 75 V HN 0.426 nan 8.190 nan 0.000 0.466 76 I N 4.832 125.473 120.570 0.118 0.000 2.411 76 I HA 0.375 4.547 4.170 0.003 0.000 0.284 76 I C 0.374 176.542 176.117 0.085 0.000 1.012 76 I CA -0.161 61.177 61.300 0.063 0.000 1.119 76 I CB 1.933 39.937 38.000 0.007 0.000 1.261 76 I HN 0.702 nan 8.210 nan 0.000 0.448 77 S N 3.349 119.091 115.700 0.071 0.000 2.672 77 S HA 0.655 5.127 4.470 0.003 0.000 0.276 77 S C -0.198 174.447 174.600 0.075 0.000 1.207 77 S CA -0.565 57.684 58.200 0.081 0.000 1.002 77 S CB 2.200 65.443 63.200 0.072 0.000 0.998 77 S HN 0.559 nan 8.310 nan 0.000 0.542 78 T N 0.163 114.773 114.554 0.093 0.000 2.912 78 T HA 0.634 4.986 4.350 0.003 0.000 0.299 78 T C 0.363 175.137 174.700 0.123 0.000 1.052 78 T CA -0.214 61.949 62.100 0.105 0.000 0.996 78 T CB 1.020 69.958 68.868 0.117 0.000 1.070 78 T HN 1.040 nan 8.240 nan 0.000 0.465 79 G N 1.213 110.106 108.800 0.155 0.000 2.630 79 G HA2 0.374 4.336 3.960 0.003 0.000 0.236 79 G HA3 0.374 4.336 3.960 0.003 0.000 0.236 79 G C 1.342 176.342 174.900 0.168 0.000 1.248 79 G CA 0.091 45.295 45.100 0.174 0.000 0.844 79 G HN 0.976 nan 8.290 nan 0.000 0.588 80 G N 0.491 109.348 108.800 0.095 0.000 2.545 80 G HA2 -0.074 3.888 3.960 0.003 0.000 0.222 80 G HA3 -0.074 3.888 3.960 0.003 0.000 0.222 80 G C 1.411 176.427 174.900 0.194 0.000 1.126 80 G CA 1.344 46.489 45.100 0.076 0.000 0.754 80 G HN 1.134 nan 8.290 nan 0.000 0.583 81 G N -0.327 108.585 108.800 0.187 0.000 3.434 81 G HA2 0.276 4.237 3.960 0.003 0.000 0.258 81 G HA3 0.276 4.237 3.960 0.003 0.000 0.258 81 G C 1.184 176.184 174.900 0.167 0.000 1.128 81 G CA 0.009 45.200 45.100 0.153 0.000 0.792 81 G HN 0.330 nan 8.290 nan 0.000 0.539 82 I N 1.491 122.203 120.570 0.235 0.000 2.700 82 I HA -0.132 4.040 4.170 0.003 0.000 0.261 82 I C 2.502 178.756 176.117 0.229 0.000 1.219 82 I CA 1.157 62.637 61.300 0.300 0.000 1.463 82 I CB 0.369 38.497 38.000 0.215 0.000 1.092 82 I HN 0.103 nan 8.210 nan 0.000 0.452 83 V N -2.806 117.159 119.914 0.085 0.000 3.129 83 V HA -0.057 4.064 4.120 0.003 0.000 0.259 83 V C 2.129 178.156 176.094 -0.112 0.000 1.116 83 V CA 0.981 63.270 62.300 -0.017 0.000 1.127 83 V CB -1.033 30.715 31.823 -0.126 0.000 0.742 83 V HN 0.325 nan 8.190 nan 0.000 0.474 84 M N 0.039 119.523 119.600 -0.192 0.000 2.629 84 M HA 0.013 4.495 4.480 0.003 0.000 0.257 84 M C 0.357 176.409 176.300 -0.413 0.000 1.071 84 M CA 1.049 56.158 55.300 -0.317 0.000 1.077 84 M CB -0.465 31.898 32.600 -0.395 0.000 1.423 84 M HN 0.420 nan 8.290 nan 0.000 0.508 85 H N 0.108 119.164 119.070 -0.024 0.000 2.488 85 H HA 0.099 4.657 4.556 0.004 0.000 0.322 85 H C 0.625 175.936 175.328 -0.029 0.000 1.078 85 H CA -0.121 55.911 56.048 -0.025 0.000 1.260 85 H CB 0.920 30.669 29.762 -0.022 0.000 1.425 85 H HN 0.287 nan 8.280 nan 0.000 0.471 86 E N 3.183 123.421 120.200 0.063 0.000 2.204 86 E HA -0.180 4.172 4.350 0.003 0.000 0.194 86 E C 0.716 177.334 176.600 0.031 0.000 0.989 86 E CA 1.375 57.787 56.400 0.020 0.000 0.824 86 E CB 0.097 29.799 29.700 0.003 0.000 0.756 86 E HN 0.792 nan 8.360 nan 0.000 0.477 87 N N 0.147 118.880 118.700 0.055 0.000 2.398 87 N HA -0.031 4.711 4.740 0.003 0.000 0.188 87 N C 2.053 177.580 175.510 0.029 0.000 1.122 87 N CA -0.122 52.945 53.050 0.030 0.000 0.866 87 N CB -0.006 38.489 38.487 0.013 0.000 0.970 87 N HN 0.127 nan 8.380 nan 0.000 0.462 88 L N 1.020 122.274 121.223 0.052 0.000 2.081 88 L HA -0.159 4.183 4.340 0.003 0.000 0.212 88 L C 1.148 178.033 176.870 0.024 0.000 1.080 88 L CA 1.138 56.005 54.840 0.045 0.000 0.754 88 L CB -0.309 41.786 42.059 0.059 0.000 0.893 88 L HN 0.403 nan 8.230 nan 0.000 0.433 89 K N -0.258 120.147 120.400 0.010 0.000 2.379 89 K HA 0.162 4.484 4.320 0.003 0.000 0.284 89 K C 0.760 177.358 176.600 -0.004 0.000 1.044 89 K CA 0.736 57.018 56.287 -0.009 0.000 0.974 89 K CB 0.585 33.073 32.500 -0.020 0.000 0.962 89 K HN 0.298 nan 8.250 nan 0.000 0.474 90 G N 3.596 112.392 108.800 -0.007 0.000 2.213 90 G HA2 -0.273 3.689 3.960 0.003 0.000 0.236 90 G HA3 -0.273 3.689 3.960 0.003 0.000 0.236 90 G C 0.671 175.587 174.900 0.026 0.000 0.991 90 G CA 0.164 45.265 45.100 0.001 0.000 0.629 90 G HN 0.626 nan 8.290 nan 0.000 0.517 91 L N 0.440 121.690 121.223 0.045 0.000 2.043 91 L HA 0.271 4.613 4.340 0.003 0.000 0.212 91 L C 1.439 178.398 176.870 0.149 0.000 1.075 91 L CA 2.778 57.678 54.840 0.099 0.000 0.752 91 L CB -0.382 41.730 42.059 0.088 0.000 0.891 91 L HN 1.047 nan 8.230 nan 0.000 0.432 92 G N -2.366 106.488 108.800 0.091 0.000 2.320 92 G HA2 0.124 4.086 3.960 0.003 0.000 0.296 92 G HA3 0.124 4.086 3.960 0.003 0.000 0.296 92 G C -1.180 173.740 174.900 0.034 0.000 1.306 92 G CA -0.474 44.684 45.100 0.097 0.000 0.836 92 G HN -0.151 nan 8.290 nan 0.000 0.517 93 T N 1.570 116.145 114.554 0.036 0.000 2.780 93 T HA 0.565 4.917 4.350 0.003 0.000 0.294 93 T C 0.567 175.140 174.700 -0.212 0.000 0.949 93 T CA 0.446 62.484 62.100 -0.104 0.000 1.074 93 T CB 0.713 69.565 68.868 -0.025 0.000 0.910 93 T HN 0.898 nan 8.240 nan 0.000 0.501 94 T N 0.811 115.166 114.554 -0.332 0.000 2.925 94 T HA 0.751 5.103 4.350 0.003 0.000 0.285 94 T C -0.761 173.685 174.700 -0.423 0.000 1.021 94 T CA -0.818 61.150 62.100 -0.220 0.000 1.042 94 T CB 0.798 69.635 68.868 -0.051 0.000 1.037 94 T HN 0.353 nan 8.240 nan 0.000 0.481 95 F N 1.184 121.246 119.950 0.186 0.000 2.539 95 F HA 0.331 4.860 4.527 0.003 0.000 0.328 95 F C -0.433 175.504 175.800 0.229 0.000 1.148 95 F CA -1.345 56.781 58.000 0.210 0.000 0.940 95 F CB 1.487 40.605 39.000 0.198 0.000 1.194 95 F HN 0.725 nan 8.300 nan 0.000 0.438 96 Y N 4.694 125.114 120.300 0.200 0.000 2.436 96 Y HA 0.424 4.976 4.550 0.003 0.000 0.343 96 Y C -0.667 175.290 175.900 0.096 0.000 1.008 96 Y CA -1.151 57.015 58.100 0.109 0.000 1.241 96 Y CB 0.593 39.102 38.460 0.081 0.000 1.153 96 Y HN 0.397 nan 8.280 nan 0.000 0.521 97 L N 8.048 129.354 121.223 0.139 0.000 2.334 97 L HA 0.208 4.550 4.340 0.003 0.000 0.286 97 L C -0.031 176.654 176.870 -0.308 0.000 1.108 97 L CA 0.068 54.868 54.840 -0.066 0.000 0.875 97 L CB 0.224 42.309 42.059 0.043 0.000 1.246 97 L HN 0.547 nan 8.230 nan 0.000 0.439 98 K N 3.500 123.555 120.400 -0.576 0.000 2.227 98 K HA 0.555 4.877 4.320 0.003 0.000 0.280 98 K C -0.718 175.777 176.600 -0.175 0.000 1.041 98 K CA -0.551 55.366 56.287 -0.617 0.000 0.905 98 K CB 0.884 32.844 32.500 -0.899 0.000 1.068 98 K HN 0.388 nan 8.250 nan 0.000 0.470 99 M N 3.090 122.686 119.600 -0.005 0.000 2.575 99 M HA 0.259 4.741 4.480 0.003 0.000 0.284 99 M C -1.894 174.537 176.300 0.218 0.000 1.253 99 M CA -0.737 54.620 55.300 0.095 0.000 0.861 99 M CB 1.938 34.635 32.600 0.161 0.000 1.733 99 M HN 0.656 nan 8.290 nan 0.000 0.462 100 D N 0.387 120.877 120.400 0.150 0.000 2.272 100 D HA 0.245 4.887 4.640 0.003 0.000 0.247 100 D C 0.481 176.764 176.300 -0.029 0.000 0.990 100 D CA -0.513 53.600 54.000 0.187 0.000 0.931 100 D CB 0.347 41.218 40.800 0.118 0.000 1.195 100 D HN 0.589 nan 8.370 nan 0.000 0.477 101 F N 0.102 119.738 119.950 -0.523 0.000 2.192 101 F HA -0.192 4.337 4.527 0.003 0.000 0.301 101 F C 2.066 177.630 175.800 -0.393 0.000 1.079 101 F CA 1.958 59.407 58.000 -0.920 0.000 1.303 101 F CB 0.231 38.483 39.000 -1.246 0.000 1.024 101 F HN 0.625 nan 8.300 nan 0.000 0.494 102 E N -0.163 119.912 120.200 -0.209 0.000 2.015 102 E HA -0.224 4.128 4.350 0.003 0.000 0.191 102 E C 2.087 178.558 176.600 -0.216 0.000 0.991 102 E CA 2.172 58.465 56.400 -0.178 0.000 0.802 102 E CB -0.440 29.230 29.700 -0.050 0.000 0.759 102 E HN 0.475 nan 8.360 nan 0.000 0.447 103 T N 1.019 115.486 114.554 -0.145 0.000 2.665 103 T HA -0.251 4.101 4.350 0.003 0.000 0.268 103 T C 2.122 176.737 174.700 -0.142 0.000 1.035 103 T CA 1.518 63.554 62.100 -0.106 0.000 1.151 103 T CB -0.781 68.056 68.868 -0.051 0.000 0.862 103 T HN 0.202 nan 8.240 nan 0.000 0.438 104 L N 0.493 121.599 121.223 -0.195 0.000 2.013 104 L HA -0.120 4.222 4.340 0.003 0.000 0.212 104 L C 2.569 179.285 176.870 -0.255 0.000 1.073 104 L CA 1.528 56.250 54.840 -0.197 0.000 0.753 104 L CB -0.556 41.365 42.059 -0.231 0.000 0.890 104 L HN 0.218 nan 8.230 nan 0.000 0.432 105 I N -0.058 120.241 120.570 -0.452 0.000 2.113 105 I HA -0.404 3.768 4.170 0.003 0.000 0.242 105 I C 2.480 178.489 176.117 -0.180 0.000 1.057 105 I CA 1.969 63.041 61.300 -0.380 0.000 1.314 105 I CB -1.302 36.456 38.000 -0.402 0.000 1.022 105 I HN 0.328 nan 8.210 nan 0.000 0.408 106 K N 0.989 121.304 120.400 -0.140 0.000 2.009 106 K HA -0.160 4.162 4.320 0.003 0.000 0.210 106 K C 2.074 178.638 176.600 -0.061 0.000 1.049 106 K CA 1.370 57.606 56.287 -0.083 0.000 0.929 106 K CB -0.461 31.997 32.500 -0.070 0.000 0.714 106 K HN 0.403 nan 8.250 nan 0.000 0.440 107 R N 0.791 121.256 120.500 -0.058 0.000 2.096 107 R HA -0.077 4.265 4.340 0.003 0.000 0.235 107 R C 1.459 177.744 176.300 -0.024 0.000 1.127 107 R CA 1.082 57.161 56.100 -0.034 0.000 0.968 107 R CB -0.871 29.414 30.300 -0.024 0.000 0.861 107 R HN 0.179 nan 8.270 nan 0.000 0.440 108 L N 2.592 123.799 121.223 -0.027 0.000 2.672 108 L HA 0.202 4.544 4.340 0.003 0.000 0.238 108 L C -1.145 175.713 176.870 -0.020 0.000 1.392 108 L CA -0.027 54.808 54.840 -0.008 0.000 1.238 108 L CB -0.279 41.804 42.059 0.039 0.000 1.548 108 L HN -0.074 nan 8.230 nan 0.000 0.423 109 N N 2.253 120.938 118.700 -0.025 0.000 2.589 109 N HA 0.323 5.065 4.740 0.003 0.000 0.232 109 N C -0.415 175.082 175.510 -0.023 0.000 1.015 109 N CA -0.326 52.711 53.050 -0.022 0.000 0.931 109 N CB 0.746 39.220 38.487 -0.022 0.000 1.150 109 N HN 0.459 nan 8.380 nan 0.000 0.512 114 E N 1.761 121.919 120.200 -0.071 0.000 2.403 114 E HA 0.179 4.531 4.350 0.003 0.000 0.188 114 E C -0.593 175.893 176.600 -0.191 0.000 1.056 114 E CA 0.032 56.369 56.400 -0.104 0.000 0.892 114 E CB 0.606 30.271 29.700 -0.059 0.000 1.049 114 E HN 0.021 nan 8.360 nan 0.000 0.465 115 K N 1.878 122.167 120.400 -0.185 0.000 2.266 115 K HA 0.153 4.475 4.320 0.003 0.000 0.274 115 K C -0.338 176.068 176.600 -0.323 0.000 1.090 115 K CA -0.630 55.519 56.287 -0.230 0.000 0.925 115 K CB 0.352 32.769 32.500 -0.138 0.000 1.225 115 K HN -0.043 nan 8.250 nan 0.000 0.458 116 R N 3.965 124.112 120.500 -0.588 0.000 2.807 116 R HA -0.145 4.197 4.340 0.003 0.000 0.234 116 R C -1.578 174.518 176.300 -0.340 0.000 0.862 116 R CA 0.036 55.686 56.100 -0.750 0.000 1.034 116 R CB 0.313 30.227 30.300 -0.642 0.000 0.918 116 R HN 0.569 nan 8.270 nan 0.000 0.405 117 P HA -0.187 nan 4.420 nan 0.000 0.218 117 P C 1.275 178.548 177.300 -0.045 0.000 1.148 117 P CA 1.053 64.106 63.100 -0.079 0.000 0.822 117 P CB -0.080 31.614 31.700 -0.009 0.000 0.784 118 L N -1.027 120.171 121.223 -0.041 0.000 2.201 118 L HA -0.058 4.283 4.340 0.003 0.000 0.212 118 L C 2.095 178.982 176.870 0.029 0.000 1.105 118 L CA 1.625 56.473 54.840 0.014 0.000 0.775 118 L CB -2.043 40.046 42.059 0.050 0.000 0.913 118 L HN -0.140 nan 8.230 nan 0.000 0.440 119 L N 0.829 122.045 121.223 -0.011 0.000 2.465 119 L HA -0.058 4.284 4.340 0.003 0.000 0.224 119 L C 1.438 178.332 176.870 0.041 0.000 1.145 119 L CA 0.627 55.490 54.840 0.038 0.000 0.834 119 L CB -0.817 41.227 42.059 -0.025 0.000 0.944 119 L HN 0.524 nan 8.230 nan 0.000 0.451 120 N N -0.112 118.594 118.700 0.010 0.000 2.336 120 N HA -0.062 4.680 4.740 0.003 0.000 0.189 120 N C 0.261 175.793 175.510 0.038 0.000 1.113 120 N CA 0.094 53.156 53.050 0.019 0.000 0.858 120 N CB -0.169 38.316 38.487 -0.002 0.000 0.970 120 N HN 0.329 nan 8.380 nan 0.000 0.471 121 N N 1.122 119.854 118.700 0.054 0.000 2.501 121 N HA 0.216 4.958 4.740 0.003 0.000 0.245 121 N C 1.031 176.599 175.510 0.097 0.000 0.974 121 N CA -0.394 52.694 53.050 0.063 0.000 0.941 121 N CB 1.034 39.550 38.487 0.049 0.000 1.122 121 N HN -0.100 nan 8.380 nan 0.000 0.507 122 L N 1.783 123.069 121.223 0.106 0.000 2.131 122 L HA -0.136 4.206 4.340 0.003 0.000 0.210 122 L C 1.674 178.628 176.870 0.139 0.000 1.092 122 L CA 1.063 56.006 54.840 0.171 0.000 0.759 122 L CB -0.563 41.596 42.059 0.166 0.000 0.903 122 L HN 0.617 nan 8.230 nan 0.000 0.435 123 T N -1.147 113.446 114.554 0.065 0.000 2.985 123 T HA -0.116 4.236 4.350 0.003 0.000 0.266 123 T C 1.938 176.642 174.700 0.006 0.000 1.076 123 T CA 0.897 63.001 62.100 0.006 0.000 1.135 123 T CB 0.016 68.888 68.868 0.007 0.000 0.890 123 T HN 0.391 nan 8.240 nan 0.000 0.480 124 Q N 0.630 120.460 119.800 0.050 0.000 2.096 124 Q HA 0.113 4.455 4.340 0.003 0.000 0.197 124 Q C 2.818 178.887 176.000 0.115 0.000 0.964 124 Q CA 1.073 56.916 55.803 0.066 0.000 0.838 124 Q CB -0.276 28.505 28.738 0.072 0.000 0.906 124 Q HN 0.519 nan 8.270 nan 0.000 0.444 125 A N 1.926 124.851 122.820 0.174 0.000 1.892 125 A HA -0.297 4.025 4.320 0.003 0.000 0.218 125 A C 2.051 179.764 177.584 0.215 0.000 1.188 125 A CA 2.057 54.298 52.037 0.340 0.000 0.631 125 A CB -0.498 18.768 19.000 0.442 0.000 0.822 125 A HN 0.211 nan 8.150 nan 0.000 0.447 126 K N -0.309 119.973 120.400 -0.198 0.000 2.057 126 K HA -0.199 4.123 4.320 0.003 0.000 0.207 126 K C 2.094 178.538 176.600 -0.259 0.000 1.049 126 K CA 1.802 57.624 56.287 -0.775 0.000 0.931 126 K CB -0.184 31.764 32.500 -0.920 0.000 0.714 126 K HN 0.650 nan 8.250 nan 0.000 0.440 127 E N 0.356 120.497 120.200 -0.099 0.000 2.077 127 E HA -0.207 4.145 4.350 0.003 0.000 0.193 127 E C 2.024 178.653 176.600 0.048 0.000 0.989 127 E CA 0.983 57.371 56.400 -0.020 0.000 0.800 127 E CB -0.087 29.608 29.700 -0.008 0.000 0.746 127 E HN 0.336 nan 8.360 nan 0.000 0.452 128 L N 0.349 121.652 121.223 0.133 0.000 1.989 128 L HA -0.198 4.144 4.340 0.003 0.000 0.211 128 L C 2.464 179.500 176.870 0.277 0.000 1.071 128 L CA 1.806 56.789 54.840 0.239 0.000 0.749 128 L CB -0.516 41.773 42.059 0.385 0.000 0.890 128 L HN 0.301 nan 8.230 nan 0.000 0.431 129 F N 1.118 121.082 119.950 0.024 0.000 2.065 129 F HA -0.341 4.188 4.527 0.003 0.000 0.298 129 F C 2.363 178.079 175.800 -0.141 0.000 1.112 129 F CA 2.260 60.040 58.000 -0.366 0.000 1.212 129 F CB -0.091 38.521 39.000 -0.647 0.000 0.975 129 F HN 0.096 nan 8.300 nan 0.000 0.476 130 E N 0.470 120.689 120.200 0.031 0.000 2.051 130 E HA -0.256 4.096 4.350 0.003 0.000 0.192 130 E C 2.200 178.737 176.600 -0.104 0.000 0.991 130 E CA 1.740 58.114 56.400 -0.042 0.000 0.799 130 E CB -0.313 29.394 29.700 0.013 0.000 0.748 130 E HN 0.449 nan 8.360 nan 0.000 0.449 131 K N 0.152 120.516 120.400 -0.061 0.000 2.148 131 K HA -0.120 4.202 4.320 0.003 0.000 0.204 131 K C 1.863 178.374 176.600 -0.149 0.000 1.050 131 K CA 0.875 57.117 56.287 -0.076 0.000 0.942 131 K CB 0.118 32.597 32.500 -0.035 0.000 0.724 131 K HN -0.041 nan 8.250 nan 0.000 0.446 132 R N 0.355 120.751 120.500 -0.173 0.000 2.153 132 R HA -0.032 4.310 4.340 0.003 0.000 0.218 132 R C 2.194 178.193 176.300 -0.502 0.000 1.072 132 R CA 0.559 56.429 56.100 -0.383 0.000 0.990 132 R CB -0.149 29.969 30.300 -0.303 0.000 0.889 132 R HN 0.338 nan 8.270 nan 0.000 0.452 133 Q N 0.758 120.365 119.800 -0.321 0.000 2.047 133 Q HA -0.203 4.139 4.340 0.003 0.000 0.211 133 Q C 2.116 178.018 176.000 -0.163 0.000 1.005 133 Q CA 2.250 57.946 55.803 -0.178 0.000 0.866 133 Q CB -0.635 28.008 28.738 -0.158 0.000 0.938 133 Q HN 0.324 nan 8.270 nan 0.000 0.414 134 A N 0.638 123.359 122.820 -0.165 0.000 1.933 134 A HA -0.139 4.183 4.320 0.003 0.000 0.218 134 A C 2.336 179.813 177.584 -0.178 0.000 1.175 134 A CA 1.287 53.245 52.037 -0.131 0.000 0.628 134 A CB -0.712 18.228 19.000 -0.100 0.000 0.814 134 A HN 0.331 nan 8.150 nan 0.000 0.444 135 L N -2.098 118.962 121.223 -0.272 0.000 2.046 135 L HA -0.216 4.126 4.340 0.003 0.000 0.208 135 L C 2.606 179.267 176.870 -0.349 0.000 1.077 135 L CA 1.528 56.179 54.840 -0.314 0.000 0.747 135 L CB -0.770 41.059 42.059 -0.384 0.000 0.896 135 L HN 0.519 nan 8.230 nan 0.000 0.432 136 Y N 0.583 120.659 120.300 -0.373 0.000 2.097 136 Y HA -0.261 4.291 4.550 0.003 0.000 0.282 136 Y C 2.845 178.435 175.900 -0.517 0.000 1.152 136 Y CA 1.119 58.810 58.100 -0.681 0.000 1.136 136 Y CB -0.259 37.296 38.460 -1.508 0.000 0.975 136 Y HN 0.232 nan 8.280 nan 0.000 0.498 137 E N 0.517 120.591 120.200 -0.209 0.000 2.085 137 E HA -0.247 4.105 4.350 0.003 0.000 0.194 137 E C 1.932 178.503 176.600 -0.048 0.000 0.994 137 E CA 1.412 57.800 56.400 -0.019 0.000 0.801 137 E CB -0.339 29.401 29.700 0.065 0.000 0.743 137 E HN 0.237 nan 8.360 nan 0.000 0.453 138 K N 1.595 121.944 120.400 -0.085 0.000 2.097 138 K HA -0.051 4.271 4.320 0.003 0.000 0.205 138 K C 1.499 178.051 176.600 -0.080 0.000 1.050 138 K CA 1.110 57.350 56.287 -0.078 0.000 0.938 138 K CB -0.118 32.330 32.500 -0.087 0.000 0.718 138 K HN 0.025 nan 8.250 nan 0.000 0.442 139 N N 0.417 119.067 118.700 -0.083 0.000 2.398 139 N HA 0.039 4.781 4.740 0.003 0.000 0.188 139 N C -0.559 174.913 175.510 -0.063 0.000 1.122 139 N CA 0.492 53.503 53.050 -0.064 0.000 0.866 139 N CB 0.255 38.718 38.487 -0.039 0.000 0.970 139 N HN 0.149 nan 8.380 nan 0.000 0.462 140 A N 0.649 123.436 122.820 -0.056 0.000 2.395 140 A HA 0.253 4.575 4.320 0.003 0.000 0.286 140 A C 1.254 178.705 177.584 -0.222 0.000 1.193 140 A CA -0.246 51.758 52.037 -0.055 0.000 0.852 140 A CB 0.280 19.343 19.000 0.105 0.000 1.118 140 A HN 0.083 nan 8.150 nan 0.000 0.524 141 S N 1.668 117.145 115.700 -0.372 0.000 2.400 141 S HA 0.029 4.501 4.470 0.003 0.000 0.232 141 S C -0.033 173.866 174.600 -1.167 0.000 1.025 141 S CA 1.289 59.035 58.200 -0.755 0.000 0.993 141 S CB -0.333 62.366 63.200 -0.836 0.000 0.808 141 S HN 0.671 nan 8.310 nan 0.000 0.478 142 F N -1.080 118.659 119.950 -0.352 0.000 2.665 142 F HA 0.519 5.047 4.527 0.003 0.000 0.308 142 F C -0.863 174.871 175.800 -0.109 0.000 1.112 142 F CA -1.036 56.722 58.000 -0.404 0.000 0.972 142 F CB 1.472 39.975 39.000 -0.827 0.000 1.295 142 F HN -0.188 nan 8.300 nan 0.000 0.440 143 I N 3.299 123.956 120.570 0.144 0.000 2.433 143 I HA 0.516 4.688 4.170 0.003 0.000 0.292 143 I C -1.042 175.153 176.117 0.129 0.000 1.001 143 I CA -0.543 60.843 61.300 0.143 0.000 1.119 143 I CB 2.041 40.113 38.000 0.119 0.000 1.289 143 I HN 0.401 nan 8.210 nan 0.000 0.438 144 I N 4.823 125.418 120.570 0.041 0.000 2.436 144 I HA 0.197 4.369 4.170 0.003 0.000 0.289 144 I C -0.438 175.662 176.117 -0.028 0.000 1.010 144 I CA -0.539 60.818 61.300 0.095 0.000 1.098 144 I CB 1.773 39.880 38.000 0.178 0.000 1.266 144 I HN 0.473 nan 8.210 nan 0.000 0.434 145 D N 6.001 126.406 120.400 0.008 0.000 2.342 145 D HA 0.156 4.798 4.640 0.003 0.000 0.260 145 D C 0.560 176.846 176.300 -0.024 0.000 1.278 145 D CA 0.167 54.152 54.000 -0.024 0.000 0.910 145 D CB 1.388 42.191 40.800 0.006 0.000 1.079 145 D HN 0.638 nan 8.370 nan 0.000 0.496 146 A N 4.712 127.501 122.820 -0.050 0.000 2.337 146 A HA 0.084 4.406 4.320 0.003 0.000 0.227 146 A C 1.930 179.506 177.584 -0.015 0.000 1.259 146 A CA -0.126 51.894 52.037 -0.029 0.000 0.870 146 A CB 0.022 19.000 19.000 -0.036 0.000 0.927 146 A HN 0.550 nan 8.150 nan 0.000 0.497 147 R N -0.208 120.285 120.500 -0.012 0.000 2.193 147 R HA 0.028 4.370 4.340 0.003 0.000 0.213 147 R C 1.585 177.880 176.300 -0.007 0.000 1.055 147 R CA 0.645 56.741 56.100 -0.006 0.000 0.995 147 R CB -0.002 30.297 30.300 -0.001 0.000 0.893 147 R HN 0.523 nan 8.270 nan 0.000 0.459 148 G N -0.595 108.200 108.800 -0.008 0.000 2.485 148 G HA2 0.323 4.285 3.960 0.003 0.000 0.260 148 G HA3 0.323 4.285 3.960 0.003 0.000 0.260 148 G C 0.173 175.067 174.900 -0.011 0.000 1.459 148 G CA -0.216 44.878 45.100 -0.010 0.000 1.060 148 G HN 0.292 nan 8.290 nan 0.000 0.546 149 G N -1.810 106.982 108.800 -0.013 0.000 2.553 149 G HA2 0.331 4.293 3.960 0.003 0.000 0.278 149 G HA3 0.331 4.293 3.960 0.003 0.000 0.278 149 G C 1.106 175.998 174.900 -0.014 0.000 1.349 149 G CA -0.225 44.868 45.100 -0.013 0.000 1.037 149 G HN 0.562 nan 8.290 nan 0.000 0.508 150 L N -0.465 120.749 121.223 -0.013 0.000 2.042 150 L HA -0.149 4.193 4.340 0.003 0.000 0.210 150 L C 2.632 179.489 176.870 -0.023 0.000 1.076 150 L CA 1.493 56.324 54.840 -0.015 0.000 0.749 150 L CB -0.237 41.814 42.059 -0.014 0.000 0.893 150 L HN 0.436 nan 8.230 nan 0.000 0.432 151 N N 0.308 118.994 118.700 -0.023 0.000 2.104 151 N HA -0.250 4.492 4.740 0.003 0.000 0.190 151 N C 1.598 177.088 175.510 -0.034 0.000 1.024 151 N CA 1.787 54.819 53.050 -0.030 0.000 0.853 151 N CB -0.681 37.790 38.487 -0.028 0.000 1.008 151 N HN 0.449 nan 8.380 nan 0.000 0.424 152 N N 0.181 118.865 118.700 -0.028 0.000 2.270 152 N HA 0.010 4.752 4.740 0.003 0.000 0.181 152 N C 1.396 176.889 175.510 -0.028 0.000 1.016 152 N CA 0.936 53.969 53.050 -0.028 0.000 0.870 152 N CB -0.020 38.455 38.487 -0.020 0.000 0.979 152 N HN -0.039 nan 8.380 nan 0.000 0.431 153 S N 0.219 115.905 115.700 -0.024 0.000 2.368 153 S HA -0.001 4.471 4.470 0.003 0.000 0.224 153 S C 1.737 176.310 174.600 -0.045 0.000 1.029 153 S CA 0.438 58.626 58.200 -0.021 0.000 0.988 153 S CB -0.396 62.796 63.200 -0.014 0.000 0.838 153 S HN 0.361 nan 8.310 nan 0.000 0.462 154 L N 1.788 122.979 121.223 -0.054 0.000 2.012 154 L HA -0.184 4.158 4.340 0.003 0.000 0.210 154 L C 2.515 179.327 176.870 -0.096 0.000 1.073 154 L CA 1.684 56.478 54.840 -0.077 0.000 0.748 154 L CB -0.543 41.477 42.059 -0.064 0.000 0.891 154 L HN 0.340 nan 8.230 nan 0.000 0.431 155 K N -0.315 120.036 120.400 -0.081 0.000 2.052 155 K HA -0.308 4.014 4.320 0.003 0.000 0.215 155 K C 2.003 178.515 176.600 -0.146 0.000 1.053 155 K CA 2.390 58.617 56.287 -0.100 0.000 0.934 155 K CB -0.101 32.351 32.500 -0.079 0.000 0.717 155 K HN 0.477 nan 8.250 nan 0.000 0.450 156 Q N -0.267 119.461 119.800 -0.119 0.000 2.083 156 Q HA -0.092 4.250 4.340 0.003 0.000 0.198 156 Q C 2.164 178.076 176.000 -0.147 0.000 0.969 156 Q CA 1.328 57.046 55.803 -0.142 0.000 0.838 156 Q CB 0.085 28.834 28.738 0.018 0.000 0.900 156 Q HN 0.146 nan 8.270 nan 0.000 0.436 157 V N 1.558 121.416 119.914 -0.094 0.000 2.231 157 V HA -0.329 3.793 4.120 0.003 0.000 0.250 157 V C 2.246 178.197 176.094 -0.238 0.000 1.058 157 V CA 1.932 64.105 62.300 -0.212 0.000 1.022 157 V CB -0.760 30.806 31.823 -0.429 0.000 0.640 157 V HN 0.355 nan 8.190 nan 0.000 0.445 158 L N -0.366 120.724 121.223 -0.222 0.000 2.079 158 L HA -0.254 4.088 4.340 0.003 0.000 0.210 158 L C 2.748 179.488 176.870 -0.217 0.000 1.081 158 L CA 1.689 56.419 54.840 -0.183 0.000 0.752 158 L CB -0.741 41.232 42.059 -0.143 0.000 0.896 158 L HN 0.427 nan 8.230 nan 0.000 0.433 159 Q N -0.377 119.209 119.800 -0.357 0.000 2.234 159 Q HA -0.176 4.165 4.340 0.003 0.000 0.206 159 Q C 1.753 177.387 176.000 -0.610 0.000 0.980 159 Q CA 1.352 56.866 55.803 -0.481 0.000 0.869 159 Q CB -0.239 28.124 28.738 -0.625 0.000 0.912 159 Q HN 0.522 nan 8.270 nan 0.000 0.436 160 F N 0.548 120.368 119.950 -0.216 0.000 2.816 160 F HA 0.141 4.669 4.527 0.003 0.000 0.302 160 F C 0.758 176.498 175.800 -0.100 0.000 1.178 160 F CA -0.223 57.586 58.000 -0.317 0.000 1.421 160 F CB -0.554 37.979 39.000 -0.778 0.000 1.114 160 F HN -0.070 nan 8.300 nan 0.000 0.573 161 I N 0.000 120.577 120.570 0.011 0.000 2.984 161 I HA 0.000 4.172 4.170 0.003 0.000 0.288 161 I CA 0.000 61.322 61.300 0.037 0.000 1.566 161 I CB 0.000 38.032 38.000 0.053 0.000 1.214 161 I HN 0.000 nan 8.210 nan 0.000 0.494