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 2znz_1_E DATA FIRST_RESID 25 DATA SEQUENCE LDEIDKKIIK ILQNDGKAPL REISKITGLA ESTIHERIRK LRESGVIKKF DATA SEQUENCE TAIIDPEALG YSMLAFILVK VKAGKYSEVA SNLAKYPEIV EVYETTGDYD DATA SEQUENCE MVVKIRTKNS EELNNFLDLI GSIPGVEGTH TMIVLKTHKE TTELPI 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.869 176.870 -0.002 0.000 1.165 25 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 25 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 26 D N 0.996 121.395 120.400 -0.001 0.000 2.364 26 D HA 0.114 4.753 4.640 -0.001 0.000 0.236 26 D C 0.718 177.019 176.300 0.001 0.000 1.221 26 D CA 0.371 54.371 54.000 0.001 0.000 0.891 26 D CB 0.965 41.766 40.800 0.003 0.000 1.190 26 D HN 0.616 nan 8.370 nan 0.000 0.449 27 E N 0.289 120.490 120.200 0.002 0.000 2.230 27 E HA -0.007 4.343 4.350 -0.001 0.000 0.192 27 E C 1.560 178.163 176.600 0.004 0.000 0.987 27 E CA 0.701 57.102 56.400 0.002 0.000 0.841 27 E CB 0.030 29.731 29.700 0.002 0.000 0.783 27 E HN 0.459 nan 8.360 nan 0.000 0.481 28 I N 0.878 121.452 120.570 0.005 0.000 2.233 28 I HA -0.181 3.989 4.170 -0.001 0.000 0.243 28 I C 1.727 177.848 176.117 0.008 0.000 1.093 28 I CA 1.039 62.343 61.300 0.008 0.000 1.380 28 I CB -0.297 37.709 38.000 0.010 0.000 1.067 28 I HN 0.014 nan 8.210 nan 0.000 0.413 29 D N 1.149 121.553 120.400 0.006 0.000 2.116 29 D HA -0.212 4.428 4.640 -0.001 0.000 0.193 29 D C 2.177 178.478 176.300 0.001 0.000 0.998 29 D CA 1.348 55.350 54.000 0.004 0.000 0.836 29 D CB -0.282 40.519 40.800 0.001 0.000 0.951 29 D HN 0.296 nan 8.370 nan 0.000 0.449 30 K N 0.254 120.654 120.400 -0.001 0.000 2.103 30 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 30 K C 2.054 178.654 176.600 -0.000 0.000 1.048 30 K CA 0.799 57.085 56.287 -0.003 0.000 0.930 30 K CB 0.099 32.598 32.500 -0.003 0.000 0.716 30 K HN -0.087 nan 8.250 nan 0.000 0.444 31 K N 1.183 121.586 120.400 0.004 0.000 2.062 31 K HA -0.012 4.307 4.320 -0.001 0.000 0.205 31 K C 1.947 178.553 176.600 0.011 0.000 1.051 31 K CA 1.074 57.365 56.287 0.007 0.000 0.941 31 K CB -0.178 32.327 32.500 0.009 0.000 0.719 31 K HN 0.133 nan 8.250 nan 0.000 0.440 32 I N 0.516 121.094 120.570 0.013 0.000 2.179 32 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 32 I C 2.265 178.393 176.117 0.018 0.000 1.088 32 I CA 0.994 62.307 61.300 0.021 0.000 1.357 32 I CB -0.244 37.771 38.000 0.025 0.000 1.051 32 I HN 0.025 nan 8.210 nan 0.000 0.409 33 I N 0.761 121.334 120.570 0.004 0.000 2.163 33 I HA -0.357 3.813 4.170 -0.001 0.000 0.243 33 I C 2.651 178.761 176.117 -0.011 0.000 1.085 33 I CA 1.568 62.860 61.300 -0.014 0.000 1.347 33 I CB -0.379 37.607 38.000 -0.024 0.000 1.044 33 I HN 0.180 nan 8.210 nan 0.000 0.408 34 K N 1.151 121.548 120.400 -0.005 0.000 2.044 34 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 34 K C 2.066 178.669 176.600 0.006 0.000 1.049 34 K CA 1.765 58.051 56.287 -0.001 0.000 0.927 34 K CB -0.138 32.363 32.500 0.001 0.000 0.713 34 K HN 0.265 nan 8.250 nan 0.000 0.443 35 I N 0.699 121.277 120.570 0.014 0.000 2.202 35 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 35 I C 2.099 178.236 176.117 0.035 0.000 1.091 35 I CA 1.013 62.328 61.300 0.024 0.000 1.368 35 I CB -0.124 37.893 38.000 0.029 0.000 1.058 35 I HN 0.172 nan 8.210 nan 0.000 0.410 36 L N -0.076 121.172 121.223 0.042 0.000 2.201 36 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 36 L C 2.553 179.438 176.870 0.024 0.000 1.105 36 L CA 1.086 55.967 54.840 0.069 0.000 0.775 36 L CB -0.517 41.600 42.059 0.097 0.000 0.913 36 L HN 0.343 nan 8.230 nan 0.000 0.440 37 Q N -0.270 119.525 119.800 -0.009 0.000 2.079 37 Q HA -0.210 4.130 4.340 -0.001 0.000 0.200 37 Q C 2.052 178.053 176.000 0.001 0.000 0.974 37 Q CA 1.504 57.294 55.803 -0.022 0.000 0.840 37 Q CB -0.142 28.579 28.738 -0.027 0.000 0.898 37 Q HN 0.531 nan 8.270 nan 0.000 0.430 38 N N 0.232 118.939 118.700 0.011 0.000 2.171 38 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 38 N C -0.283 175.242 175.510 0.026 0.000 1.021 38 N CA 0.921 53.981 53.050 0.016 0.000 0.854 38 N CB 0.396 38.892 38.487 0.015 0.000 0.994 38 N HN 0.017 nan 8.380 nan 0.000 0.426 39 D N -1.343 119.080 120.400 0.039 0.000 2.375 39 D HA 0.263 4.903 4.640 -0.001 0.000 0.241 39 D C 0.498 176.851 176.300 0.089 0.000 1.361 39 D CA -0.397 53.634 54.000 0.053 0.000 0.995 39 D CB 1.144 41.969 40.800 0.042 0.000 1.312 39 D HN 0.199 nan 8.370 nan 0.000 0.576 40 G N 2.635 111.508 108.800 0.123 0.000 2.471 40 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 40 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 40 G C 1.073 176.087 174.900 0.192 0.000 1.125 40 G CA 0.368 45.618 45.100 0.250 0.000 0.775 40 G HN 0.377 nan 8.290 nan 0.000 0.548 41 K N 0.851 121.307 120.400 0.093 0.000 2.577 41 K HA 0.423 4.742 4.320 -0.001 0.000 0.210 41 K C 0.554 177.170 176.600 0.027 0.000 1.048 41 K CA -0.419 55.888 56.287 0.033 0.000 1.188 41 K CB 0.496 33.008 32.500 0.021 0.000 0.910 41 K HN 0.229 nan 8.250 nan 0.000 0.483 42 A N 3.309 126.157 122.820 0.047 0.000 2.491 42 A HA 0.183 4.503 4.320 -0.001 0.000 0.261 42 A C -2.145 175.454 177.584 0.025 0.000 1.101 42 A CA -1.026 51.033 52.037 0.037 0.000 0.772 42 A CB -0.240 18.788 19.000 0.048 0.000 1.043 42 A HN 0.094 nan 8.150 nan 0.000 0.501 43 P HA 0.218 nan 4.420 nan 0.000 0.278 43 P C 0.590 177.903 177.300 0.022 0.000 1.238 43 P CA -0.590 62.518 63.100 0.014 0.000 0.794 43 P CB 0.826 32.532 31.700 0.009 0.000 0.955 44 L N 2.335 123.575 121.223 0.027 0.000 2.089 44 L HA -0.210 4.130 4.340 -0.001 0.000 0.213 44 L C 2.749 179.634 176.870 0.026 0.000 1.079 44 L CA 2.038 56.900 54.840 0.035 0.000 0.758 44 L CB -1.265 40.823 42.059 0.049 0.000 0.891 44 L HN 0.526 nan 8.230 nan 0.000 0.433 45 R N -0.621 119.890 120.500 0.018 0.000 2.115 45 R HA -0.174 4.165 4.340 -0.001 0.000 0.230 45 R C 2.006 178.315 176.300 0.014 0.000 1.111 45 R CA 1.427 57.536 56.100 0.014 0.000 0.976 45 R CB -0.446 29.860 30.300 0.009 0.000 0.870 45 R HN 0.290 nan 8.270 nan 0.000 0.445 46 E N 1.630 121.840 120.200 0.016 0.000 2.112 46 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 46 E C 1.917 178.528 176.600 0.019 0.000 0.979 46 E CA 1.091 57.501 56.400 0.016 0.000 0.814 46 E CB -0.141 29.569 29.700 0.016 0.000 0.762 46 E HN 0.465 nan 8.360 nan 0.000 0.460 47 I N 0.149 120.733 120.570 0.023 0.000 2.179 47 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 47 I C 2.358 178.488 176.117 0.022 0.000 1.088 47 I CA 1.267 62.582 61.300 0.025 0.000 1.357 47 I CB -0.434 37.585 38.000 0.032 0.000 1.051 47 I HN 0.062 nan 8.210 nan 0.000 0.409 48 S N 0.412 116.125 115.700 0.021 0.000 2.387 48 S HA -0.206 4.263 4.470 -0.001 0.000 0.230 48 S C 1.985 176.593 174.600 0.014 0.000 1.035 48 S CA 1.372 59.583 58.200 0.018 0.000 1.014 48 S CB -0.184 63.026 63.200 0.017 0.000 0.836 48 S HN 0.343 nan 8.310 nan 0.000 0.466 49 K N 0.298 120.705 120.400 0.013 0.000 2.057 49 K HA -0.020 4.300 4.320 -0.001 0.000 0.207 49 K C 2.097 178.703 176.600 0.011 0.000 1.049 49 K CA 1.325 57.618 56.287 0.011 0.000 0.931 49 K CB -0.223 32.283 32.500 0.010 0.000 0.714 49 K HN 0.369 nan 8.250 nan 0.000 0.440 50 I N -0.087 120.490 120.570 0.012 0.000 2.585 50 I HA -0.175 3.995 4.170 -0.001 0.000 0.254 50 I C 2.281 178.405 176.117 0.012 0.000 1.129 50 I CA 0.990 62.297 61.300 0.012 0.000 1.455 50 I CB 0.185 38.193 38.000 0.013 0.000 1.111 50 I HN 0.036 nan 8.210 nan 0.000 0.433 51 T N -0.730 113.832 114.554 0.014 0.000 2.942 51 T HA 0.098 4.448 4.350 -0.001 0.000 0.265 51 T C 1.411 176.118 174.700 0.012 0.000 1.062 51 T CA 1.479 63.587 62.100 0.013 0.000 1.139 51 T CB -0.198 68.680 68.868 0.016 0.000 0.883 51 T HN 0.720 nan 8.240 nan 0.000 0.468 52 G N 0.480 109.287 108.800 0.012 0.000 2.490 52 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.214 52 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.214 52 G C 0.068 174.975 174.900 0.011 0.000 1.151 52 G CA 0.088 45.194 45.100 0.010 0.000 0.684 52 G HN 0.793 nan 8.290 nan 0.000 0.518 53 L N 0.109 121.340 121.223 0.013 0.000 2.488 53 L HA 0.956 5.296 4.340 -0.001 0.000 0.249 53 L C 1.026 177.905 176.870 0.016 0.000 1.151 53 L CA -0.449 54.399 54.840 0.013 0.000 0.806 53 L CB -0.115 41.952 42.059 0.014 0.000 1.261 53 L HN 1.177 nan 8.230 nan 0.000 0.484 54 A N -0.107 122.723 122.820 0.016 0.000 2.483 54 A HA 0.231 4.551 4.320 -0.001 0.000 0.238 54 A C 0.987 178.586 177.584 0.025 0.000 1.070 54 A CA 0.278 52.325 52.037 0.017 0.000 0.770 54 A CB -0.275 18.734 19.000 0.015 0.000 1.008 54 A HN 0.958 nan 8.150 nan 0.000 0.497 55 E N 1.462 121.677 120.200 0.025 0.000 2.489 55 E HA -0.021 4.329 4.350 -0.001 0.000 0.193 55 E C 0.908 177.539 176.600 0.050 0.000 1.057 55 E CA 0.862 57.285 56.400 0.038 0.000 0.866 55 E CB -0.028 29.691 29.700 0.032 0.000 0.916 55 E HN 0.529 nan 8.360 nan 0.000 0.500 56 S N 1.286 117.006 115.700 0.033 0.000 2.377 56 S HA -0.141 4.329 4.470 -0.001 0.000 0.223 56 S C 2.212 176.849 174.600 0.061 0.000 1.030 56 S CA 1.569 59.788 58.200 0.032 0.000 0.970 56 S CB -0.335 62.871 63.200 0.011 0.000 0.830 56 S HN 0.583 nan 8.310 nan 0.000 0.473 57 T N 1.350 115.934 114.554 0.050 0.000 2.857 57 T HA 0.130 4.480 4.350 -0.001 0.000 0.266 57 T C 1.793 176.529 174.700 0.059 0.000 1.048 57 T CA 0.613 62.742 62.100 0.049 0.000 1.139 57 T CB -0.717 68.171 68.868 0.032 0.000 0.874 57 T HN 0.272 nan 8.240 nan 0.000 0.455 58 I N 1.239 121.846 120.570 0.062 0.000 2.151 58 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 58 I C 2.948 179.109 176.117 0.073 0.000 1.080 58 I CA 1.916 63.252 61.300 0.060 0.000 1.339 58 I CB -0.563 37.471 38.000 0.057 0.000 1.039 58 I HN 0.400 nan 8.210 nan 0.000 0.409 59 H N 0.849 119.927 119.070 0.013 0.000 2.353 59 H HA -0.165 4.390 4.556 -0.000 0.000 0.300 59 H C 2.041 177.378 175.328 0.015 0.000 1.090 59 H CA 1.498 57.552 56.048 0.010 0.000 1.327 59 H CB 0.230 29.993 29.762 0.001 0.000 1.383 59 H HN 0.298 nan 8.280 nan 0.000 0.508 60 E N 0.492 120.765 120.200 0.121 0.000 2.152 60 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 60 E C 2.469 179.076 176.600 0.012 0.000 0.983 60 E CA 0.186 56.625 56.400 0.065 0.000 0.818 60 E CB 0.086 29.831 29.700 0.076 0.000 0.758 60 E HN 0.380 nan 8.360 nan 0.000 0.467 61 R N 0.710 121.220 120.500 0.016 0.000 2.080 61 R HA -0.141 4.198 4.340 -0.001 0.000 0.236 61 R C 2.612 178.910 176.300 -0.003 0.000 1.137 61 R CA 1.340 57.446 56.100 0.009 0.000 0.943 61 R CB -1.011 29.299 30.300 0.018 0.000 0.846 61 R HN 0.364 nan 8.270 nan 0.000 0.431 62 I N -1.072 119.487 120.570 -0.019 0.000 2.676 62 I HA -0.113 4.057 4.170 -0.001 0.000 0.259 62 I C 2.473 178.576 176.117 -0.024 0.000 1.194 62 I CA 1.159 62.457 61.300 -0.004 0.000 1.473 62 I CB -0.153 37.862 38.000 0.026 0.000 1.096 62 I HN -0.036 nan 8.210 nan 0.000 0.443 63 R N 1.997 122.448 120.500 -0.082 0.000 2.073 63 R HA -0.145 4.195 4.340 -0.001 0.000 0.229 63 R C 2.307 178.598 176.300 -0.015 0.000 1.120 63 R CA 1.977 58.035 56.100 -0.070 0.000 0.967 63 R CB -0.057 30.190 30.300 -0.089 0.000 0.862 63 R HN 0.579 nan 8.270 nan 0.000 0.436 64 K N -0.284 120.112 120.400 -0.007 0.000 2.167 64 K HA -0.018 4.301 4.320 -0.001 0.000 0.203 64 K C 1.994 178.595 176.600 0.003 0.000 1.052 64 K CA 0.854 57.142 56.287 0.003 0.000 0.956 64 K CB -0.271 32.232 32.500 0.006 0.000 0.735 64 K HN 0.118 nan 8.250 nan 0.000 0.451 65 L N 1.061 122.285 121.223 0.003 0.000 2.042 65 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 65 L C 2.666 179.538 176.870 0.002 0.000 1.076 65 L CA 1.443 56.283 54.840 0.000 0.000 0.749 65 L CB -0.339 41.721 42.059 0.001 0.000 0.893 65 L HN 0.236 nan 8.230 nan 0.000 0.432 66 R N -0.337 120.176 120.500 0.022 0.000 2.090 66 R HA -0.180 4.160 4.340 -0.001 0.000 0.228 66 R C 2.213 178.525 176.300 0.020 0.000 1.110 66 R CA 1.267 57.389 56.100 0.036 0.000 0.973 66 R CB -0.153 30.197 30.300 0.082 0.000 0.869 66 R HN 0.250 nan 8.270 nan 0.000 0.440 67 E N 1.040 121.248 120.200 0.014 0.000 2.072 67 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 67 E C 1.741 178.345 176.600 0.005 0.000 0.985 67 E CA 2.069 58.475 56.400 0.010 0.000 0.801 67 E CB -0.065 29.640 29.700 0.009 0.000 0.750 67 E HN 0.238 nan 8.360 nan 0.000 0.452 68 S N -1.336 114.365 115.700 0.002 0.000 2.428 68 S HA 0.123 4.592 4.470 -0.001 0.000 0.230 68 S C 1.806 176.403 174.600 -0.005 0.000 1.014 68 S CA 0.716 58.915 58.200 -0.001 0.000 0.957 68 S CB -0.218 62.980 63.200 -0.003 0.000 0.784 68 S HN 0.697 nan 8.310 nan 0.000 0.499 69 G N -0.003 108.792 108.800 -0.008 0.000 2.179 69 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 69 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 69 G C 0.674 175.559 174.900 -0.026 0.000 0.990 69 G CA 0.112 45.203 45.100 -0.014 0.000 0.646 69 G HN 0.482 nan 8.290 nan 0.000 0.517 70 V N 0.910 120.808 119.914 -0.027 0.000 2.261 70 V HA 0.017 4.137 4.120 -0.001 0.000 0.246 70 V C 1.836 177.891 176.094 -0.065 0.000 1.047 70 V CA 1.932 64.209 62.300 -0.037 0.000 1.015 70 V CB -0.283 31.522 31.823 -0.030 0.000 0.642 70 V HN 0.497 nan 8.190 nan 0.000 0.446 71 I N 0.825 121.346 120.570 -0.080 0.000 2.308 71 I HA 0.094 4.264 4.170 -0.001 0.000 0.293 71 I C 1.243 177.287 176.117 -0.122 0.000 1.078 71 I CA 0.077 61.284 61.300 -0.154 0.000 1.292 71 I CB 0.709 38.578 38.000 -0.219 0.000 1.423 71 I HN 0.176 nan 8.210 nan 0.000 0.493 72 K N 5.767 126.096 120.400 -0.119 0.000 2.057 72 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 72 K C 0.217 176.777 176.600 -0.067 0.000 1.050 72 K CA 1.288 57.530 56.287 -0.074 0.000 0.935 72 K CB 0.079 32.541 32.500 -0.063 0.000 0.715 72 K HN 0.626 nan 8.250 nan 0.000 0.439 73 K N -1.297 119.027 120.400 -0.127 0.000 2.658 73 K HA 0.264 4.583 4.320 -0.001 0.000 0.293 73 K C -1.487 174.994 176.600 -0.199 0.000 1.026 73 K CA -0.870 55.380 56.287 -0.062 0.000 0.871 73 K CB 0.712 33.211 32.500 -0.000 0.000 1.524 73 K HN -0.240 nan 8.250 nan 0.000 0.400 74 F N 0.406 120.349 119.950 -0.011 0.000 2.480 74 F HA 0.643 5.170 4.527 -0.000 0.000 0.329 74 F C 0.298 176.093 175.800 -0.008 0.000 1.091 74 F CA -0.279 57.716 58.000 -0.009 0.000 0.972 74 F CB 2.501 41.495 39.000 -0.010 0.000 1.150 74 F HN 0.631 nan 8.300 nan 0.000 0.467 75 T N 1.425 116.070 114.554 0.152 0.000 2.868 75 T HA 0.741 5.091 4.350 -0.001 0.000 0.306 75 T C -1.535 173.206 174.700 0.068 0.000 1.224 75 T CA -0.639 61.510 62.100 0.082 0.000 1.012 75 T CB 1.219 70.107 68.868 0.032 0.000 1.221 75 T HN 0.763 nan 8.240 nan 0.000 0.499 76 A N 4.201 127.049 122.820 0.046 0.000 2.276 76 A HA 0.656 4.976 4.320 -0.001 0.000 0.300 76 A C 0.019 177.614 177.584 0.019 0.000 1.235 76 A CA -0.601 51.456 52.037 0.034 0.000 0.867 76 A CB -0.011 19.006 19.000 0.029 0.000 1.137 76 A HN 0.705 nan 8.150 nan 0.000 0.527 77 I N 4.564 125.143 120.570 0.016 0.000 2.337 77 I HA 0.170 4.340 4.170 -0.001 0.000 0.291 77 I C -0.176 175.944 176.117 0.005 0.000 1.046 77 I CA -0.147 61.156 61.300 0.005 0.000 1.324 77 I CB 0.320 38.323 38.000 0.005 0.000 1.409 77 I HN 0.369 nan 8.210 nan 0.000 0.494 78 I N 4.975 125.544 120.570 -0.001 0.000 2.437 78 I HA 0.203 4.372 4.170 -0.001 0.000 0.298 78 I C 0.533 176.653 176.117 0.005 0.000 0.984 78 I CA -0.645 60.658 61.300 0.005 0.000 1.214 78 I CB 1.325 39.328 38.000 0.006 0.000 1.365 78 I HN 0.456 nan 8.210 nan 0.000 0.469 79 D N 7.804 128.212 120.400 0.014 0.000 2.382 79 D HA 0.077 4.717 4.640 -0.001 0.000 0.259 79 D C -1.655 174.665 176.300 0.035 0.000 1.224 79 D CA -1.266 52.745 54.000 0.018 0.000 0.894 79 D CB 1.701 42.513 40.800 0.019 0.000 1.127 79 D HN 0.219 nan 8.370 nan 0.000 0.487 80 P HA -0.106 nan 4.420 nan 0.000 0.218 80 P C 1.003 178.377 177.300 0.123 0.000 1.149 80 P CA 0.774 63.922 63.100 0.079 0.000 0.817 80 P CB 0.399 32.127 31.700 0.047 0.000 0.785 81 E N -0.208 120.034 120.200 0.069 0.000 2.150 81 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 81 E C 2.051 178.676 176.600 0.043 0.000 0.985 81 E CA 1.298 57.728 56.400 0.049 0.000 0.814 81 E CB -0.851 28.864 29.700 0.025 0.000 0.752 81 E HN 0.194 nan 8.360 nan 0.000 0.466 82 A N 0.976 123.823 122.820 0.045 0.000 2.019 82 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 82 A C 2.146 179.758 177.584 0.048 0.000 1.164 82 A CA 0.902 52.961 52.037 0.037 0.000 0.644 82 A CB -0.423 18.597 19.000 0.033 0.000 0.805 82 A HN 0.181 nan 8.150 nan 0.000 0.449 83 L N -1.491 119.787 121.223 0.091 0.000 2.607 83 L HA 0.269 4.608 4.340 -0.001 0.000 0.228 83 L C 1.510 178.397 176.870 0.028 0.000 1.123 83 L CA 0.434 55.347 54.840 0.121 0.000 0.890 83 L CB -0.066 42.148 42.059 0.257 0.000 1.103 83 L HN 0.535 nan 8.230 nan 0.000 0.468 84 G N -0.640 108.154 108.800 -0.010 0.000 2.136 84 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.242 84 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.242 84 G C -0.112 174.654 174.900 -0.223 0.000 0.989 84 G CA -0.359 44.667 45.100 -0.122 0.000 0.682 84 G HN 0.341 nan 8.290 nan 0.000 0.522 85 Y N 1.854 122.149 120.300 -0.007 0.000 2.691 85 Y HA 0.408 4.958 4.550 -0.001 0.000 0.338 85 Y C 1.741 177.630 175.900 -0.019 0.000 1.148 85 Y CA 0.168 58.259 58.100 -0.014 0.000 1.430 85 Y CB 0.909 39.354 38.460 -0.024 0.000 1.303 85 Y HN 0.301 nan 8.280 nan 0.000 0.499 86 S N 0.942 116.678 115.700 0.061 0.000 2.548 86 S HA 0.113 4.582 4.470 -0.001 0.000 0.215 86 S C 0.346 174.968 174.600 0.037 0.000 0.976 86 S CA -0.342 57.880 58.200 0.037 0.000 0.908 86 S CB 0.063 63.267 63.200 0.005 0.000 0.781 86 S HN 0.526 nan 8.310 nan 0.000 0.519 87 M N 2.261 121.894 119.600 0.055 0.000 2.227 87 M HA 0.711 5.190 4.480 -0.001 0.000 0.335 87 M C -1.388 174.923 176.300 0.019 0.000 1.053 87 M CA -1.288 54.033 55.300 0.036 0.000 0.973 87 M CB 1.556 34.181 32.600 0.040 0.000 1.623 87 M HN 0.229 nan 8.290 nan 0.000 0.434 88 L N 5.230 126.441 121.223 -0.021 0.000 2.365 88 L HA 1.033 5.373 4.340 -0.001 0.000 0.273 88 L C -1.631 175.174 176.870 -0.109 0.000 1.000 88 L CA -0.053 54.732 54.840 -0.091 0.000 0.819 88 L CB 1.790 43.786 42.059 -0.105 0.000 1.284 88 L HN 0.902 nan 8.230 nan 0.000 0.418 89 A N 3.741 126.445 122.820 -0.193 0.000 2.572 89 A HA 0.765 5.084 4.320 -0.001 0.000 0.295 89 A C -1.762 175.642 177.584 -0.300 0.000 1.072 89 A CA -0.422 51.530 52.037 -0.143 0.000 0.691 89 A CB 0.919 19.896 19.000 -0.037 0.000 1.291 89 A HN 0.512 nan 8.150 nan 0.000 0.404 90 F N 1.141 121.093 119.950 0.003 0.000 2.404 90 F HA 0.554 5.081 4.527 0.000 0.000 0.354 90 F C 0.132 175.923 175.800 -0.015 0.000 1.122 90 F CA -0.181 57.817 58.000 -0.003 0.000 1.080 90 F CB 1.578 40.573 39.000 -0.008 0.000 1.131 90 F HN 0.312 nan 8.300 nan 0.000 0.471 91 I N 5.139 125.794 120.570 0.141 0.000 2.312 91 I HA 0.266 4.435 4.170 -0.001 0.000 0.290 91 I C -0.590 175.553 176.117 0.044 0.000 1.008 91 I CA -0.493 60.849 61.300 0.071 0.000 1.226 91 I CB 1.013 39.042 38.000 0.048 0.000 1.371 91 I HN 0.369 nan 8.210 nan 0.000 0.468 92 L N 7.075 128.249 121.223 -0.081 0.000 2.290 92 L HA 0.447 4.787 4.340 -0.001 0.000 0.284 92 L C -0.439 176.360 176.870 -0.118 0.000 1.078 92 L CA -0.666 54.052 54.840 -0.202 0.000 0.815 92 L CB 1.084 42.750 42.059 -0.655 0.000 1.162 92 L HN 0.317 nan 8.230 nan 0.000 0.435 93 V N 3.109 123.095 119.914 0.121 0.000 2.409 93 V HA 0.293 4.412 4.120 -0.001 0.000 0.291 93 V C -0.019 176.295 176.094 0.367 0.000 1.020 93 V CA -0.859 61.575 62.300 0.225 0.000 0.848 93 V CB 1.737 33.658 31.823 0.164 0.000 0.990 93 V HN 0.575 nan 8.190 nan 0.000 0.430 94 K N 4.033 124.683 120.400 0.416 0.000 2.258 94 K HA 0.557 4.877 4.320 -0.001 0.000 0.284 94 K C -0.958 175.736 176.600 0.157 0.000 1.051 94 K CA -0.118 56.324 56.287 0.258 0.000 0.923 94 K CB 1.334 33.921 32.500 0.145 0.000 1.046 94 K HN 0.452 nan 8.250 nan 0.000 0.474 95 V N 5.216 125.207 119.914 0.128 0.000 2.435 95 V HA 0.293 4.413 4.120 -0.001 0.000 0.290 95 V C 0.052 176.087 176.094 -0.099 0.000 1.030 95 V CA -0.885 61.425 62.300 0.017 0.000 0.881 95 V CB 1.491 33.317 31.823 0.004 0.000 0.983 95 V HN 0.733 nan 8.190 nan 0.000 0.445 96 K N 3.133 123.471 120.400 -0.103 0.000 2.350 96 K HA 0.439 4.759 4.320 -0.001 0.000 0.279 96 K C 0.921 177.408 176.600 -0.188 0.000 1.027 96 K CA 0.610 56.833 56.287 -0.107 0.000 0.969 96 K CB 0.644 33.106 32.500 -0.062 0.000 0.954 96 K HN 1.068 nan 8.250 nan 0.000 0.474 97 A N 3.406 126.141 122.820 -0.142 0.000 2.500 97 A HA -0.219 4.100 4.320 -0.001 0.000 0.296 97 A C 1.056 178.520 177.584 -0.200 0.000 1.469 97 A CA 1.177 53.138 52.037 -0.127 0.000 0.793 97 A CB -2.248 16.707 19.000 -0.074 0.000 1.042 97 A HN 1.319 nan 8.150 nan 0.000 0.409 98 G N -1.412 107.145 108.800 -0.406 0.000 2.162 98 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 98 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 98 G C 0.474 175.047 174.900 -0.544 0.000 0.976 98 G CA 0.866 45.645 45.100 -0.535 0.000 0.655 98 G HN 0.976 nan 8.290 nan 0.000 0.533 99 K N -0.036 120.076 120.400 -0.481 0.000 2.743 99 K HA 0.179 4.499 4.320 -0.001 0.000 0.219 99 K C 1.504 178.010 176.600 -0.157 0.000 1.003 99 K CA 0.055 56.202 56.287 -0.232 0.000 1.156 99 K CB -0.299 32.115 32.500 -0.144 0.000 0.932 99 K HN 0.654 nan 8.250 nan 0.000 0.490 100 Y N -0.253 120.062 120.300 0.025 0.000 2.151 100 Y HA -0.313 4.235 4.550 -0.002 0.000 0.284 100 Y C 2.807 178.721 175.900 0.025 0.000 1.166 100 Y CA 1.043 59.161 58.100 0.030 0.000 1.163 100 Y CB -0.298 38.180 38.460 0.030 0.000 0.974 100 Y HN 0.150 nan 8.280 nan 0.000 0.511 101 S N -0.250 115.551 115.700 0.167 0.000 2.355 101 S HA -0.195 4.274 4.470 -0.001 0.000 0.222 101 S C 1.812 176.446 174.600 0.056 0.000 1.031 101 S CA 1.603 59.860 58.200 0.096 0.000 0.993 101 S CB -0.203 63.041 63.200 0.073 0.000 0.859 101 S HN 0.461 nan 8.310 nan 0.000 0.453 102 E N 0.424 120.646 120.200 0.037 0.000 2.072 102 E HA -0.062 4.288 4.350 -0.001 0.000 0.191 102 E C 2.094 178.708 176.600 0.023 0.000 0.985 102 E CA 1.141 57.552 56.400 0.018 0.000 0.801 102 E CB -0.324 29.378 29.700 0.003 0.000 0.750 102 E HN 0.296 nan 8.360 nan 0.000 0.452 103 V N 1.059 120.994 119.914 0.035 0.000 2.343 103 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 103 V C 2.228 178.356 176.094 0.057 0.000 1.051 103 V CA 1.788 64.119 62.300 0.051 0.000 1.036 103 V CB -0.815 31.047 31.823 0.065 0.000 0.654 103 V HN 0.363 nan 8.190 nan 0.000 0.451 104 A N 0.054 122.911 122.820 0.063 0.000 1.908 104 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 104 A C 2.465 180.057 177.584 0.013 0.000 1.181 104 A CA 2.332 54.397 52.037 0.046 0.000 0.627 104 A CB -0.678 18.355 19.000 0.054 0.000 0.818 104 A HN 0.557 nan 8.150 nan 0.000 0.445 105 S N 0.430 116.134 115.700 0.006 0.000 2.368 105 S HA -0.165 4.305 4.470 -0.001 0.000 0.224 105 S C 1.982 176.556 174.600 -0.043 0.000 1.029 105 S CA 1.100 59.289 58.200 -0.019 0.000 0.988 105 S CB -0.485 62.706 63.200 -0.015 0.000 0.838 105 S HN 0.705 nan 8.310 nan 0.000 0.462 106 N N 1.713 120.395 118.700 -0.031 0.000 2.142 106 N HA 0.004 4.744 4.740 -0.001 0.000 0.186 106 N C 1.626 177.085 175.510 -0.085 0.000 1.023 106 N CA 1.066 54.080 53.050 -0.061 0.000 0.852 106 N CB -0.366 38.119 38.487 -0.004 0.000 0.998 106 N HN 0.367 nan 8.380 nan 0.000 0.424 107 L N 0.553 121.785 121.223 0.016 0.000 2.056 107 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 107 L C 2.458 179.347 176.870 0.032 0.000 1.078 107 L CA 1.119 56.017 54.840 0.096 0.000 0.749 107 L CB -0.461 41.657 42.059 0.099 0.000 0.901 107 L HN 0.104 nan 8.230 nan 0.000 0.433 108 A N -0.199 122.603 122.820 -0.030 0.000 2.125 108 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 108 A C 2.209 179.746 177.584 -0.079 0.000 1.156 108 A CA 1.285 53.290 52.037 -0.053 0.000 0.671 108 A CB -0.330 18.635 19.000 -0.059 0.000 0.794 108 A HN 0.334 nan 8.150 nan 0.000 0.459 109 K N -1.376 118.933 120.400 -0.152 0.000 2.366 109 K HA -0.008 4.312 4.320 -0.001 0.000 0.198 109 K C -0.618 175.859 176.600 -0.205 0.000 1.044 109 K CA 0.283 56.447 56.287 -0.207 0.000 0.973 109 K CB -0.073 32.261 32.500 -0.278 0.000 0.767 109 K HN 0.636 nan 8.250 nan 0.000 0.475 110 Y N 1.120 121.408 120.300 -0.019 0.000 2.393 110 Y HA 0.055 4.605 4.550 -0.001 0.000 0.338 110 Y C -1.577 174.271 175.900 -0.087 0.000 1.029 110 Y CA -2.421 55.660 58.100 -0.031 0.000 1.239 110 Y CB 0.868 39.295 38.460 -0.054 0.000 1.170 110 Y HN -0.014 nan 8.280 nan 0.000 0.515 111 P HA -0.150 nan 4.420 nan 0.000 0.220 111 P C 0.719 177.958 177.300 -0.101 0.000 1.148 111 P CA 1.292 64.387 63.100 -0.009 0.000 0.803 111 P CB 0.394 32.106 31.700 0.020 0.000 0.782 112 E N -0.538 119.566 120.200 -0.160 0.000 2.150 112 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 112 E C 0.727 177.143 176.600 -0.307 0.000 0.985 112 E CA 0.411 56.619 56.400 -0.321 0.000 0.814 112 E CB -0.592 28.744 29.700 -0.607 0.000 0.752 112 E HN 0.285 nan 8.360 nan 0.000 0.466 113 I N 1.122 121.557 120.570 -0.224 0.000 2.421 113 I HA -0.050 4.119 4.170 -0.001 0.000 0.291 113 I C 0.824 176.862 176.117 -0.131 0.000 1.089 113 I CA -0.051 61.156 61.300 -0.155 0.000 1.354 113 I CB 1.018 38.985 38.000 -0.054 0.000 1.413 113 I HN -0.057 nan 8.210 nan 0.000 0.513 114 V N 6.058 125.881 119.914 -0.151 0.000 3.125 114 V HA 0.123 4.243 4.120 -0.001 0.000 0.249 114 V C 0.533 176.550 176.094 -0.129 0.000 1.113 114 V CA 1.088 63.305 62.300 -0.139 0.000 1.106 114 V CB 0.098 31.826 31.823 -0.157 0.000 0.768 114 V HN 0.709 nan 8.190 nan 0.000 0.468 115 E N -1.020 119.098 120.200 -0.137 0.000 2.308 115 E HA 0.598 4.948 4.350 -0.001 0.000 0.275 115 E C -1.694 174.752 176.600 -0.255 0.000 0.890 115 E CA -0.339 55.925 56.400 -0.227 0.000 0.754 115 E CB 3.032 32.678 29.700 -0.090 0.000 1.207 115 E HN -0.039 nan 8.360 nan 0.000 0.426 116 V N 2.955 122.597 119.914 -0.452 0.000 2.569 116 V HA 0.454 4.574 4.120 -0.001 0.000 0.301 116 V C -1.435 174.403 176.094 -0.427 0.000 1.044 116 V CA -0.810 61.325 62.300 -0.274 0.000 0.874 116 V CB 0.705 32.447 31.823 -0.135 0.000 1.002 116 V HN 0.608 nan 8.190 nan 0.000 0.424 117 Y N 1.318 121.645 120.300 0.045 0.000 2.512 117 Y HA 0.551 5.101 4.550 -0.001 0.000 0.348 117 Y C 0.223 176.141 175.900 0.030 0.000 0.990 117 Y CA -0.885 57.234 58.100 0.031 0.000 1.033 117 Y CB 2.139 40.616 38.460 0.028 0.000 1.259 117 Y HN 0.537 nan 8.280 nan 0.000 0.461 118 E N 1.571 121.876 120.200 0.174 0.000 2.197 118 E HA 0.487 4.836 4.350 -0.001 0.000 0.281 118 E C -0.857 175.773 176.600 0.050 0.000 0.995 118 E CA -0.564 55.883 56.400 0.078 0.000 0.808 118 E CB 1.433 31.128 29.700 -0.008 0.000 1.093 118 E HN 0.640 nan 8.360 nan 0.000 0.394 119 T N -0.976 113.594 114.554 0.026 0.000 2.903 119 T HA 0.377 4.726 4.350 -0.001 0.000 0.299 119 T C 0.145 174.835 174.700 -0.016 0.000 1.093 119 T CA -1.161 60.941 62.100 0.003 0.000 1.002 119 T CB 1.430 70.308 68.868 0.018 0.000 1.127 119 T HN 0.417 nan 8.240 nan 0.000 0.488 120 T N -0.432 114.104 114.554 -0.030 0.000 2.900 120 T HA 0.601 4.951 4.350 -0.001 0.000 0.307 120 T C 0.895 175.591 174.700 -0.007 0.000 1.065 120 T CA 0.300 62.384 62.100 -0.028 0.000 1.105 120 T CB 0.180 69.028 68.868 -0.034 0.000 0.979 120 T HN 2.022 nan 8.240 nan 0.000 0.544 121 G N 1.625 110.423 108.800 -0.003 0.000 2.331 121 G HA2 0.002 3.961 3.960 -0.001 0.000 0.402 121 G HA3 0.002 3.961 3.960 -0.001 0.000 0.402 121 G C -0.127 174.774 174.900 0.002 0.000 1.275 121 G CA -0.004 45.102 45.100 0.010 0.000 1.003 121 G HN 0.558 nan 8.290 nan 0.000 0.500 122 D N -0.628 119.766 120.400 -0.011 0.000 2.117 122 D HA 0.051 4.690 4.640 -0.001 0.000 0.198 122 D C 0.850 177.002 176.300 -0.248 0.000 0.982 122 D CA 1.490 55.411 54.000 -0.132 0.000 0.828 122 D CB -0.079 40.611 40.800 -0.184 0.000 0.967 122 D HN 0.340 nan 8.370 nan 0.000 0.464 123 Y N 0.705 121.021 120.300 0.027 0.000 2.334 123 Y HA 0.157 4.708 4.550 0.001 0.000 0.325 123 Y C 1.438 177.373 175.900 0.059 0.000 1.308 123 Y CA -0.389 57.742 58.100 0.052 0.000 1.389 123 Y CB 0.829 39.314 38.460 0.041 0.000 1.328 123 Y HN -0.237 nan 8.280 nan 0.000 0.532 124 D N -0.060 120.499 120.400 0.264 0.000 2.454 124 D HA 0.170 4.810 4.640 -0.001 0.000 0.214 124 D C -0.219 176.180 176.300 0.165 0.000 1.088 124 D CA 0.869 54.986 54.000 0.195 0.000 0.855 124 D CB 0.652 41.653 40.800 0.335 0.000 1.025 124 D HN 0.433 nan 8.370 nan 0.000 0.502 125 M N 0.677 120.394 119.600 0.195 0.000 2.433 125 M HA 0.333 4.813 4.480 -0.001 0.000 0.290 125 M C -1.294 175.100 176.300 0.158 0.000 1.173 125 M CA -0.774 54.626 55.300 0.168 0.000 0.905 125 M CB 3.773 36.472 32.600 0.165 0.000 1.692 125 M HN -0.421 nan 8.290 nan 0.000 0.462 126 V N 2.982 123.008 119.914 0.186 0.000 2.398 126 V HA 0.540 4.659 4.120 -0.001 0.000 0.286 126 V C -0.601 175.648 176.094 0.259 0.000 1.026 126 V CA -0.708 61.721 62.300 0.216 0.000 0.868 126 V CB 1.760 33.711 31.823 0.213 0.000 0.982 126 V HN 0.625 nan 8.190 nan 0.000 0.443 127 V N 5.073 125.112 119.914 0.208 0.000 2.444 127 V HA 0.411 4.530 4.120 -0.001 0.000 0.294 127 V C 0.041 176.188 176.094 0.089 0.000 1.022 127 V CA -0.895 61.477 62.300 0.120 0.000 0.850 127 V CB 1.767 33.627 31.823 0.061 0.000 0.992 127 V HN 0.835 nan 8.190 nan 0.000 0.426 128 K N 5.283 125.689 120.400 0.010 0.000 2.227 128 K HA 0.638 4.958 4.320 -0.001 0.000 0.280 128 K C -1.145 175.325 176.600 -0.216 0.000 1.041 128 K CA -0.364 55.790 56.287 -0.222 0.000 0.905 128 K CB 1.157 33.520 32.500 -0.228 0.000 1.068 128 K HN 0.695 nan 8.250 nan 0.000 0.470 129 I N 3.766 124.181 120.570 -0.258 0.000 2.647 129 I HA 0.391 4.560 4.170 -0.001 0.000 0.295 129 I C -1.145 174.845 176.117 -0.212 0.000 1.078 129 I CA -0.921 60.240 61.300 -0.231 0.000 1.048 129 I CB 1.553 39.427 38.000 -0.210 0.000 1.239 129 I HN 0.633 nan 8.210 nan 0.000 0.421 130 R N 4.657 125.032 120.500 -0.209 0.000 2.480 130 R HA 0.585 4.925 4.340 -0.001 0.000 0.306 130 R C -1.000 175.335 176.300 0.059 0.000 0.958 130 R CA -0.639 55.393 56.100 -0.113 0.000 0.861 130 R CB 2.159 32.318 30.300 -0.236 0.000 1.171 130 R HN 0.717 nan 8.270 nan 0.000 0.445 131 T N -1.672 113.017 114.554 0.225 0.000 2.887 131 T HA 0.326 4.676 4.350 -0.001 0.000 0.292 131 T C 0.758 175.569 174.700 0.186 0.000 1.087 131 T CA -1.082 61.192 62.100 0.290 0.000 1.009 131 T CB 1.985 70.968 68.868 0.192 0.000 1.203 131 T HN 0.227 nan 8.240 nan 0.000 0.518 132 K N 1.155 121.540 120.400 -0.025 0.000 2.057 132 K HA 0.052 4.372 4.320 -0.001 0.000 0.206 132 K C 0.588 177.157 176.600 -0.053 0.000 1.050 132 K CA 1.523 57.709 56.287 -0.169 0.000 0.935 132 K CB -0.592 31.782 32.500 -0.211 0.000 0.715 132 K HN 0.867 nan 8.250 nan 0.000 0.439 133 N N -2.672 116.025 118.700 -0.005 0.000 3.277 133 N HA -0.008 4.731 4.740 -0.001 0.000 0.278 133 N C 0.320 175.844 175.510 0.023 0.000 1.544 133 N CA -0.030 53.022 53.050 0.003 0.000 0.869 133 N CB 0.458 38.936 38.487 -0.014 0.000 1.584 133 N HN -0.184 nan 8.380 nan 0.000 0.564 134 S N -1.521 114.189 115.700 0.016 0.000 2.423 134 S HA -0.162 4.307 4.470 -0.001 0.000 0.231 134 S C 1.246 175.856 174.600 0.016 0.000 1.014 134 S CA 1.281 59.493 58.200 0.020 0.000 0.965 134 S CB -0.504 62.704 63.200 0.014 0.000 0.785 134 S HN 0.658 nan 8.310 nan 0.000 0.495 135 E N 1.048 121.250 120.200 0.003 0.000 2.047 135 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 135 E C 1.797 178.387 176.600 -0.016 0.000 0.987 135 E CA 1.301 57.695 56.400 -0.011 0.000 0.799 135 E CB -0.055 29.632 29.700 -0.022 0.000 0.752 135 E HN 0.511 nan 8.360 nan 0.000 0.449 136 E N 0.651 120.854 120.200 0.004 0.000 2.152 136 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 136 E C 2.169 178.842 176.600 0.122 0.000 0.983 136 E CA 0.377 56.786 56.400 0.014 0.000 0.818 136 E CB -0.331 29.410 29.700 0.069 0.000 0.758 136 E HN 0.266 nan 8.360 nan 0.000 0.467 137 L N 1.902 123.213 121.223 0.147 0.000 2.017 137 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 137 L C 1.942 178.876 176.870 0.106 0.000 1.073 137 L CA 1.910 56.851 54.840 0.168 0.000 0.745 137 L CB -0.725 41.388 42.059 0.090 0.000 0.894 137 L HN 0.020 nan 8.230 nan 0.000 0.432 138 N N -0.170 118.554 118.700 0.041 0.000 2.149 138 N HA -0.226 4.514 4.740 -0.001 0.000 0.188 138 N C 1.605 177.097 175.510 -0.029 0.000 1.019 138 N CA 2.000 55.054 53.050 0.008 0.000 0.857 138 N CB -0.280 38.202 38.487 -0.007 0.000 0.997 138 N HN 0.572 nan 8.380 nan 0.000 0.426 139 N N -1.321 117.326 118.700 -0.089 0.000 2.120 139 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 139 N C 1.261 176.609 175.510 -0.270 0.000 1.024 139 N CA 1.080 54.004 53.050 -0.211 0.000 0.852 139 N CB -0.210 38.077 38.487 -0.334 0.000 1.003 139 N HN 0.220 nan 8.380 nan 0.000 0.424 140 F N 1.027 120.914 119.950 -0.105 0.000 2.186 140 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 140 F C 1.976 177.703 175.800 -0.121 0.000 1.090 140 F CA 0.606 58.504 58.000 -0.170 0.000 1.307 140 F CB -0.148 38.739 39.000 -0.189 0.000 1.019 140 F HN -0.003 nan 8.300 nan 0.000 0.489 141 L N -0.408 120.875 121.223 0.100 0.000 2.083 141 L HA -0.225 4.114 4.340 -0.001 0.000 0.209 141 L C 1.968 178.859 176.870 0.034 0.000 1.083 141 L CA 1.012 55.889 54.840 0.060 0.000 0.752 141 L CB -0.625 41.462 42.059 0.048 0.000 0.899 141 L HN 0.059 nan 8.230 nan 0.000 0.433 142 D N 0.197 120.599 120.400 0.003 0.000 2.097 142 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 142 D C 2.379 178.682 176.300 0.006 0.000 0.989 142 D CA 1.244 55.240 54.000 -0.006 0.000 0.827 142 D CB -0.220 40.559 40.800 -0.035 0.000 0.966 142 D HN 0.238 nan 8.370 nan 0.000 0.456 143 L N 0.376 121.592 121.223 -0.011 0.000 2.017 143 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 143 L C 2.557 179.485 176.870 0.098 0.000 1.073 143 L CA 0.765 55.624 54.840 0.032 0.000 0.745 143 L CB -0.320 41.728 42.059 -0.019 0.000 0.894 143 L HN 0.008 nan 8.230 nan 0.000 0.432 144 I N -0.182 120.445 120.570 0.096 0.000 2.208 144 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 144 I C 2.551 178.727 176.117 0.099 0.000 1.097 144 I CA 1.529 62.904 61.300 0.125 0.000 1.363 144 I CB -0.849 37.215 38.000 0.107 0.000 1.051 144 I HN 0.306 nan 8.210 nan 0.000 0.413 145 G N -0.451 108.392 108.800 0.073 0.000 2.470 145 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.220 145 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.220 145 G C 1.659 176.593 174.900 0.056 0.000 1.121 145 G CA 0.892 46.029 45.100 0.062 0.000 0.766 145 G HN 0.389 nan 8.290 nan 0.000 0.553 146 S N -0.006 115.730 115.700 0.060 0.000 2.528 146 S HA 0.234 4.703 4.470 -0.001 0.000 0.219 146 S C 0.911 175.547 174.600 0.060 0.000 0.985 146 S CA -0.468 57.764 58.200 0.053 0.000 0.914 146 S CB 0.093 63.322 63.200 0.049 0.000 0.776 146 S HN 0.306 nan 8.310 nan 0.000 0.526 147 I N 3.663 124.280 120.570 0.078 0.000 2.668 147 I HA 0.062 4.232 4.170 -0.001 0.000 0.285 147 I C -2.475 173.670 176.117 0.047 0.000 1.168 147 I CA -1.804 59.539 61.300 0.072 0.000 1.424 147 I CB 0.240 38.295 38.000 0.092 0.000 1.377 147 I HN -0.082 nan 8.210 nan 0.000 0.560 148 P HA 0.118 nan 4.420 nan 0.000 0.271 148 P C 0.728 178.033 177.300 0.009 0.000 1.233 148 P CA 0.413 63.523 63.100 0.017 0.000 0.764 148 P CB 0.795 32.501 31.700 0.010 0.000 0.825 149 G N 1.740 110.541 108.800 0.000 0.000 2.231 149 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.206 149 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.206 149 G C -0.128 174.771 174.900 -0.002 0.000 0.996 149 G CA -0.420 44.669 45.100 -0.019 0.000 0.645 149 G HN 0.492 nan 8.290 nan 0.000 0.498 150 V N 1.709 121.640 119.914 0.029 0.000 2.368 150 V HA 0.387 4.507 4.120 -0.001 0.000 0.266 150 V C 1.359 177.484 176.094 0.052 0.000 1.045 150 V CA 0.666 62.998 62.300 0.055 0.000 0.899 150 V CB 1.337 33.205 31.823 0.075 0.000 1.006 150 V HN 0.476 nan 8.190 nan 0.000 0.470 151 E N 3.413 123.647 120.200 0.056 0.000 2.112 151 E HA 0.235 4.585 4.350 -0.001 0.000 0.190 151 E C 0.904 177.552 176.600 0.080 0.000 0.979 151 E CA 0.886 57.318 56.400 0.052 0.000 0.814 151 E CB 0.431 30.154 29.700 0.038 0.000 0.762 151 E HN 0.878 nan 8.360 nan 0.000 0.460 152 G N -0.954 107.921 108.800 0.124 0.000 2.466 152 G HA2 0.318 4.278 3.960 -0.001 0.000 0.291 152 G HA3 0.318 4.278 3.960 -0.001 0.000 0.291 152 G C -1.057 173.965 174.900 0.203 0.000 1.460 152 G CA -0.296 44.894 45.100 0.151 0.000 0.791 152 G HN 0.069 nan 8.290 nan 0.000 0.505 153 T N -2.410 112.244 114.554 0.166 0.000 2.907 153 T HA 0.763 5.112 4.350 -0.001 0.000 0.292 153 T C -0.958 173.799 174.700 0.096 0.000 1.043 153 T CA -0.710 61.464 62.100 0.123 0.000 1.003 153 T CB 2.171 71.085 68.868 0.078 0.000 1.084 153 T HN 0.977 nan 8.240 nan 0.000 0.483 154 H N 0.284 119.242 119.070 -0.186 0.000 3.172 154 H HA 0.465 5.020 4.556 -0.001 0.000 0.322 154 H C -1.108 174.111 175.328 -0.183 0.000 1.003 154 H CA -0.604 55.307 56.048 -0.227 0.000 1.466 154 H CB 1.084 30.554 29.762 -0.486 0.000 1.673 154 H HN 0.741 nan 8.280 nan 0.000 0.512 155 T N 6.480 121.139 114.554 0.175 0.000 2.799 155 T HA 0.288 4.638 4.350 -0.001 0.000 0.286 155 T C 0.153 174.958 174.700 0.174 0.000 0.973 155 T CA -0.600 61.577 62.100 0.129 0.000 1.035 155 T CB 0.863 69.772 68.868 0.069 0.000 0.932 155 T HN 0.510 nan 8.240 nan 0.000 0.469 156 M N 4.385 124.076 119.600 0.151 0.000 2.066 156 M HA 0.410 4.890 4.480 -0.001 0.000 0.340 156 M C -0.561 175.829 176.300 0.149 0.000 1.053 156 M CA -0.945 54.445 55.300 0.150 0.000 0.983 156 M CB 1.035 33.715 32.600 0.134 0.000 1.520 156 M HN 0.261 nan 8.290 nan 0.000 0.428 157 I N 3.571 124.205 120.570 0.106 0.000 2.496 157 I HA 0.141 4.310 4.170 -0.001 0.000 0.285 157 I C 0.349 176.526 176.117 0.100 0.000 1.080 157 I CA -0.490 60.858 61.300 0.080 0.000 1.404 157 I CB 0.841 38.874 38.000 0.055 0.000 1.403 157 I HN 0.368 nan 8.210 nan 0.000 0.539 158 V N 7.810 127.778 119.914 0.090 0.000 2.479 158 V HA 0.035 4.155 4.120 -0.001 0.000 0.281 158 V C 1.378 177.509 176.094 0.063 0.000 1.031 158 V CA 0.026 62.386 62.300 0.099 0.000 1.038 158 V CB 0.942 32.814 31.823 0.081 0.000 0.981 158 V HN 0.596 nan 8.190 nan 0.000 0.478 159 L N 3.744 125.008 121.223 0.069 0.000 2.249 159 L HA 0.269 4.609 4.340 -0.001 0.000 0.207 159 L C 0.991 177.881 176.870 0.034 0.000 1.090 159 L CA 0.812 55.682 54.840 0.049 0.000 0.802 159 L CB 0.032 42.123 42.059 0.055 0.000 0.947 159 L HN 0.564 nan 8.230 nan 0.000 0.453 160 K N -0.813 119.612 120.400 0.042 0.000 2.557 160 K HA 0.319 4.638 4.320 -0.001 0.000 0.261 160 K C -1.379 175.221 176.600 0.001 0.000 0.932 160 K CA -0.427 55.852 56.287 -0.013 0.000 0.829 160 K CB 2.132 34.609 32.500 -0.038 0.000 1.358 160 K HN -0.309 nan 8.250 nan 0.000 0.430 161 T N 2.727 117.239 114.554 -0.071 0.000 2.758 161 T HA 0.263 4.613 4.350 -0.001 0.000 0.285 161 T C 0.070 174.686 174.700 -0.140 0.000 0.981 161 T CA -0.424 61.661 62.100 -0.025 0.000 0.965 161 T CB 0.905 69.768 68.868 -0.007 0.000 0.927 161 T HN 0.583 nan 8.240 nan 0.000 0.448 162 H N 1.474 120.561 119.070 0.028 0.000 2.582 162 H HA 0.399 4.954 4.556 -0.001 0.000 0.269 162 H C 0.633 175.971 175.328 0.017 0.000 0.962 162 H CA 0.305 56.364 56.048 0.020 0.000 1.230 162 H CB 0.624 30.395 29.762 0.016 0.000 1.445 162 H HN 0.351 nan 8.280 nan 0.000 0.528 163 K N 0.154 120.629 120.400 0.124 0.000 2.569 163 K HA 0.191 4.510 4.320 -0.001 0.000 0.259 163 K C -1.776 174.862 176.600 0.063 0.000 0.932 163 K CA -0.537 55.796 56.287 0.077 0.000 0.833 163 K CB 1.968 34.511 32.500 0.071 0.000 1.340 163 K HN 0.116 nan 8.250 nan 0.000 0.429 164 E N 2.925 123.151 120.200 0.044 0.000 2.640 164 E HA 0.143 4.493 4.350 -0.001 0.000 0.360 164 E C -2.036 174.579 176.600 0.026 0.000 1.014 164 E CA -0.232 56.191 56.400 0.039 0.000 0.757 164 E CB 1.734 31.454 29.700 0.033 0.000 1.565 164 E HN 0.526 nan 8.360 nan 0.000 0.381 165 T N 0.632 115.200 114.554 0.025 0.000 2.906 165 T HA 0.350 4.700 4.350 -0.001 0.000 0.295 165 T C 0.905 175.613 174.700 0.013 0.000 1.075 165 T CA 0.080 62.189 62.100 0.015 0.000 1.005 165 T CB 1.619 70.495 68.868 0.013 0.000 1.136 165 T HN 0.382 nan 8.240 nan 0.000 0.498 166 T N -0.058 114.499 114.554 0.004 0.000 3.060 166 T HA 0.316 4.665 4.350 -0.001 0.000 0.249 166 T C 0.370 175.065 174.700 -0.010 0.000 1.079 166 T CA -0.070 62.029 62.100 -0.002 0.000 1.013 166 T CB -0.101 68.760 68.868 -0.011 0.000 0.975 166 T HN 0.630 nan 8.240 nan 0.000 0.518 167 E N 1.666 121.862 120.200 -0.008 0.000 2.324 167 E HA 0.363 4.713 4.350 -0.001 0.000 0.271 167 E C -0.529 176.064 176.600 -0.011 0.000 1.028 167 E CA -0.221 56.172 56.400 -0.012 0.000 0.890 167 E CB 0.914 30.610 29.700 -0.008 0.000 1.004 167 E HN 0.454 nan 8.360 nan 0.000 0.431 168 L N 4.689 125.903 121.223 -0.016 0.000 2.360 168 L HA 0.384 4.723 4.340 -0.001 0.000 0.271 168 L C -2.078 174.784 176.870 -0.013 0.000 1.057 168 L CA -2.373 52.459 54.840 -0.015 0.000 0.803 168 L CB 0.544 42.592 42.059 -0.019 0.000 1.207 168 L HN 0.301 nan 8.230 nan 0.000 0.445 169 P HA 0.236 nan 4.420 nan 0.000 0.276 169 P C -0.780 176.514 177.300 -0.011 0.000 1.235 169 P CA -0.100 62.994 63.100 -0.010 0.000 0.772 169 P CB 0.585 32.279 31.700 -0.010 0.000 0.871 170 I N 0.000 120.564 120.570 -0.009 0.000 2.984 170 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 170 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 170 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494