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_B 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 2.472 122.872 120.400 -0.001 0.000 2.563 26 D HA -0.130 4.510 4.640 -0.000 0.000 0.229 26 D C 0.651 176.951 176.300 0.001 0.000 1.159 26 D CA 0.822 54.822 54.000 0.001 0.000 0.869 26 D CB 1.363 42.165 40.800 0.003 0.000 1.203 26 D HN 0.681 nan 8.370 nan 0.000 0.478 27 E N 1.798 121.999 120.200 0.002 0.000 2.274 27 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 27 E C 1.795 178.397 176.600 0.004 0.000 0.996 27 E CA 0.510 56.911 56.400 0.002 0.000 0.840 27 E CB 0.146 29.847 29.700 0.002 0.000 0.772 27 E HN 0.403 nan 8.360 nan 0.000 0.491 28 I N 1.391 121.964 120.570 0.005 0.000 2.233 28 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 28 I C 1.473 177.595 176.117 0.009 0.000 1.093 28 I CA 1.222 62.527 61.300 0.008 0.000 1.380 28 I CB -0.979 37.027 38.000 0.010 0.000 1.067 28 I HN 0.171 nan 8.210 nan 0.000 0.413 29 D N 1.072 121.476 120.400 0.006 0.000 2.117 29 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 29 D C 2.174 178.475 176.300 0.002 0.000 0.987 29 D CA 1.160 55.163 54.000 0.004 0.000 0.829 29 D CB -0.105 40.695 40.800 -0.000 0.000 0.961 29 D HN 0.336 nan 8.370 nan 0.000 0.460 30 K N 0.638 121.038 120.400 0.000 0.000 2.097 30 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 30 K C 2.126 178.727 176.600 0.002 0.000 1.049 30 K CA 0.857 57.143 56.287 -0.002 0.000 0.933 30 K CB 0.065 32.563 32.500 -0.002 0.000 0.717 30 K HN 0.067 nan 8.250 nan 0.000 0.442 31 K N 0.686 121.089 120.400 0.005 0.000 2.057 31 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 31 K C 2.106 178.714 176.600 0.013 0.000 1.049 31 K CA 1.264 57.556 56.287 0.009 0.000 0.931 31 K CB -0.113 32.393 32.500 0.010 0.000 0.714 31 K HN 0.090 nan 8.250 nan 0.000 0.440 32 I N 0.861 121.441 120.570 0.016 0.000 2.202 32 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 32 I C 2.219 178.350 176.117 0.022 0.000 1.091 32 I CA 1.155 62.470 61.300 0.025 0.000 1.368 32 I CB -0.226 37.792 38.000 0.030 0.000 1.058 32 I HN 0.097 nan 8.210 nan 0.000 0.410 33 I N 0.759 121.334 120.570 0.008 0.000 2.151 33 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 33 I C 2.648 178.761 176.117 -0.006 0.000 1.080 33 I CA 1.568 62.863 61.300 -0.008 0.000 1.339 33 I CB -0.399 37.589 38.000 -0.020 0.000 1.039 33 I HN 0.209 nan 8.210 nan 0.000 0.409 34 K N 1.225 121.624 120.400 -0.000 0.000 2.074 34 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 34 K C 2.059 178.665 176.600 0.009 0.000 1.048 34 K CA 1.734 58.022 56.287 0.002 0.000 0.926 34 K CB -0.123 32.379 32.500 0.004 0.000 0.713 34 K HN 0.281 nan 8.250 nan 0.000 0.444 35 I N 0.777 121.358 120.570 0.018 0.000 2.286 35 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 35 I C 2.057 178.199 176.117 0.042 0.000 1.104 35 I CA 0.921 62.238 61.300 0.029 0.000 1.397 35 I CB -0.097 37.923 38.000 0.033 0.000 1.072 35 I HN 0.156 nan 8.210 nan 0.000 0.417 36 L N -0.100 121.153 121.223 0.051 0.000 2.217 36 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 36 L C 2.542 179.433 176.870 0.034 0.000 1.107 36 L CA 1.006 55.895 54.840 0.081 0.000 0.783 36 L CB -0.586 41.543 42.059 0.116 0.000 0.919 36 L HN 0.329 nan 8.230 nan 0.000 0.442 37 Q N -0.070 119.729 119.800 -0.002 0.000 2.084 37 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 37 Q C 2.059 178.062 176.000 0.006 0.000 0.978 37 Q CA 1.602 57.395 55.803 -0.015 0.000 0.844 37 Q CB -0.222 28.503 28.738 -0.021 0.000 0.898 37 Q HN 0.532 nan 8.270 nan 0.000 0.426 38 N N 0.419 119.128 118.700 0.016 0.000 2.142 38 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 38 N C -0.320 175.209 175.510 0.031 0.000 1.023 38 N CA 1.051 54.113 53.050 0.020 0.000 0.852 38 N CB 0.354 38.852 38.487 0.019 0.000 0.998 38 N HN 0.035 nan 8.380 nan 0.000 0.424 39 D N -1.491 118.936 120.400 0.045 0.000 2.365 39 D HA 0.265 4.905 4.640 -0.000 0.000 0.235 39 D C 0.478 176.834 176.300 0.094 0.000 1.368 39 D CA -0.375 53.660 54.000 0.057 0.000 1.001 39 D CB 0.890 41.716 40.800 0.044 0.000 1.364 39 D HN 0.159 nan 8.370 nan 0.000 0.577 40 G N 2.507 111.385 108.800 0.130 0.000 2.498 40 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 40 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 40 G C 1.067 176.075 174.900 0.181 0.000 1.119 40 G CA 0.371 45.626 45.100 0.257 0.000 0.766 40 G HN 0.389 nan 8.290 nan 0.000 0.552 41 K N 0.626 121.079 120.400 0.087 0.000 2.410 41 K HA 0.361 4.680 4.320 -0.000 0.000 0.200 41 K C 0.855 177.471 176.600 0.027 0.000 1.023 41 K CA -0.206 56.098 56.287 0.028 0.000 1.149 41 K CB 0.662 33.172 32.500 0.017 0.000 0.859 41 K HN 0.228 nan 8.250 nan 0.000 0.514 42 A N 4.163 127.012 122.820 0.049 0.000 2.553 42 A HA 0.062 4.382 4.320 -0.000 0.000 0.258 42 A C -2.067 175.535 177.584 0.030 0.000 1.069 42 A CA -0.760 51.301 52.037 0.040 0.000 0.767 42 A CB -0.448 18.582 19.000 0.051 0.000 0.997 42 A HN 0.060 nan 8.150 nan 0.000 0.512 43 P HA 0.157 nan 4.420 nan 0.000 0.275 43 P C 0.998 178.312 177.300 0.023 0.000 1.228 43 P CA -0.444 62.665 63.100 0.014 0.000 0.786 43 P CB 0.730 32.435 31.700 0.008 0.000 0.927 44 L N 1.729 122.968 121.223 0.027 0.000 2.089 44 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 44 L C 2.839 179.724 176.870 0.024 0.000 1.079 44 L CA 2.015 56.876 54.840 0.035 0.000 0.758 44 L CB -0.838 41.246 42.059 0.042 0.000 0.891 44 L HN 0.506 nan 8.230 nan 0.000 0.433 45 R N 0.263 120.772 120.500 0.015 0.000 2.091 45 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 45 R C 2.025 178.333 176.300 0.013 0.000 1.136 45 R CA 1.832 57.938 56.100 0.011 0.000 0.959 45 R CB -0.523 29.780 30.300 0.005 0.000 0.856 45 R HN 0.223 nan 8.270 nan 0.000 0.437 46 E N 1.246 121.455 120.200 0.015 0.000 2.107 46 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 46 E C 1.988 178.600 176.600 0.020 0.000 0.982 46 E CA 1.082 57.492 56.400 0.016 0.000 0.809 46 E CB -0.089 29.621 29.700 0.017 0.000 0.756 46 E HN 0.454 nan 8.360 nan 0.000 0.459 47 I N 0.018 120.603 120.570 0.025 0.000 2.226 47 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 47 I C 2.473 178.605 176.117 0.024 0.000 1.100 47 I CA 1.271 62.588 61.300 0.029 0.000 1.374 47 I CB -0.428 37.594 38.000 0.038 0.000 1.057 47 I HN 0.122 nan 8.210 nan 0.000 0.413 48 S N 0.705 116.419 115.700 0.023 0.000 2.382 48 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 48 S C 2.047 176.656 174.600 0.015 0.000 1.027 48 S CA 1.390 59.601 58.200 0.019 0.000 0.991 48 S CB -0.072 63.139 63.200 0.018 0.000 0.823 48 S HN 0.331 nan 8.310 nan 0.000 0.469 49 K N 0.326 120.734 120.400 0.014 0.000 2.026 49 K HA 0.004 4.323 4.320 -0.000 0.000 0.208 49 K C 1.990 178.597 176.600 0.011 0.000 1.048 49 K CA 1.696 57.989 56.287 0.011 0.000 0.929 49 K CB -0.306 32.200 32.500 0.010 0.000 0.713 49 K HN 0.438 nan 8.250 nan 0.000 0.439 50 I N -0.047 120.531 120.570 0.013 0.000 2.315 50 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 50 I C 2.451 178.575 176.117 0.012 0.000 1.117 50 I CA 1.125 62.432 61.300 0.013 0.000 1.404 50 I CB -0.111 37.898 38.000 0.015 0.000 1.071 50 I HN 0.163 nan 8.210 nan 0.000 0.419 51 T N -1.271 113.291 114.554 0.014 0.000 3.023 51 T HA 0.220 4.570 4.350 -0.000 0.000 0.249 51 T C 1.444 176.151 174.700 0.012 0.000 1.050 51 T CA 0.939 63.047 62.100 0.014 0.000 1.088 51 T CB 0.172 69.051 68.868 0.017 0.000 0.946 51 T HN 0.578 nan 8.240 nan 0.000 0.480 52 G N 0.980 109.788 108.800 0.012 0.000 2.241 52 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 52 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 52 G C 0.104 175.011 174.900 0.012 0.000 0.998 52 G CA 0.258 45.365 45.100 0.011 0.000 0.621 52 G HN 0.566 nan 8.290 nan 0.000 0.519 53 L N 1.488 122.719 121.223 0.015 0.000 2.467 53 L HA 0.555 4.895 4.340 -0.000 0.000 0.270 53 L C 1.427 178.308 176.870 0.018 0.000 1.205 53 L CA -0.127 54.723 54.840 0.017 0.000 0.828 53 L CB 0.613 42.684 42.059 0.021 0.000 1.101 53 L HN 0.413 nan 8.230 nan 0.000 0.479 54 A N 1.974 124.804 122.820 0.018 0.000 2.498 54 A HA 0.055 4.375 4.320 -0.000 0.000 0.239 54 A C 1.163 178.762 177.584 0.025 0.000 1.068 54 A CA -0.190 51.857 52.037 0.017 0.000 0.766 54 A CB 0.072 19.080 19.000 0.015 0.000 1.003 54 A HN 0.938 nan 8.150 nan 0.000 0.497 55 E N 1.412 121.624 120.200 0.021 0.000 2.130 55 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 55 E C 2.157 178.787 176.600 0.050 0.000 0.998 55 E CA 1.763 58.181 56.400 0.029 0.000 0.806 55 E CB -0.134 29.573 29.700 0.011 0.000 0.738 55 E HN 0.928 nan 8.360 nan 0.000 0.459 56 S N 0.165 115.885 115.700 0.033 0.000 2.428 56 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 56 S C 2.033 176.684 174.600 0.085 0.000 1.014 56 S CA 1.313 59.541 58.200 0.048 0.000 0.957 56 S CB -0.281 62.927 63.200 0.013 0.000 0.784 56 S HN 0.113 nan 8.310 nan 0.000 0.499 57 T N 2.983 117.574 114.554 0.060 0.000 2.732 57 T HA 0.137 4.487 4.350 -0.000 0.000 0.261 57 T C 1.754 176.491 174.700 0.062 0.000 1.040 57 T CA 1.395 63.527 62.100 0.053 0.000 1.145 57 T CB -0.531 68.358 68.868 0.035 0.000 0.866 57 T HN 0.382 nan 8.240 nan 0.000 0.427 58 I N 0.877 121.486 120.570 0.065 0.000 2.151 58 I HA -0.288 3.881 4.170 -0.000 0.000 0.243 58 I C 2.655 178.820 176.117 0.079 0.000 1.080 58 I CA 1.660 62.998 61.300 0.064 0.000 1.339 58 I CB -0.542 37.496 38.000 0.064 0.000 1.039 58 I HN 0.392 nan 8.210 nan 0.000 0.409 59 H N 0.895 119.975 119.070 0.016 0.000 2.352 59 H HA -0.188 4.367 4.556 -0.000 0.000 0.299 59 H C 2.046 177.385 175.328 0.019 0.000 1.097 59 H CA 1.658 57.714 56.048 0.014 0.000 1.311 59 H CB 0.214 29.979 29.762 0.004 0.000 1.377 59 H HN 0.291 nan 8.280 nan 0.000 0.504 60 E N 0.471 120.708 120.200 0.061 0.000 2.107 60 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 60 E C 2.479 179.067 176.600 -0.021 0.000 0.982 60 E CA 0.273 56.680 56.400 0.011 0.000 0.809 60 E CB 0.054 29.789 29.700 0.058 0.000 0.756 60 E HN 0.397 nan 8.360 nan 0.000 0.459 61 R N 0.425 120.924 120.500 -0.002 0.000 2.073 61 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 61 R C 2.545 178.838 176.300 -0.012 0.000 1.134 61 R CA 0.772 56.872 56.100 -0.001 0.000 0.952 61 R CB -0.934 29.374 30.300 0.013 0.000 0.850 61 R HN 0.280 nan 8.270 nan 0.000 0.433 62 I N 0.438 120.995 120.570 -0.023 0.000 2.208 62 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 62 I C 2.875 178.975 176.117 -0.029 0.000 1.097 62 I CA 1.227 62.525 61.300 -0.003 0.000 1.363 62 I CB -0.358 37.648 38.000 0.011 0.000 1.051 62 I HN 0.158 nan 8.210 nan 0.000 0.413 63 R N 1.927 122.355 120.500 -0.120 0.000 2.083 63 R HA -0.258 4.082 4.340 -0.000 0.000 0.237 63 R C 2.343 178.622 176.300 -0.036 0.000 1.137 63 R CA 2.353 58.392 56.100 -0.103 0.000 0.951 63 R CB -0.135 30.071 30.300 -0.156 0.000 0.851 63 R HN 0.337 nan 8.270 nan 0.000 0.434 64 K N 0.384 120.768 120.400 -0.027 0.000 2.103 64 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 64 K C 2.015 178.612 176.600 -0.005 0.000 1.052 64 K CA 1.405 57.686 56.287 -0.010 0.000 0.945 64 K CB -0.474 32.023 32.500 -0.006 0.000 0.722 64 K HN 0.234 nan 8.250 nan 0.000 0.443 65 L N 0.625 121.845 121.223 -0.004 0.000 2.079 65 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 65 L C 2.690 179.558 176.870 -0.003 0.000 1.081 65 L CA 1.570 56.407 54.840 -0.005 0.000 0.752 65 L CB -0.379 41.677 42.059 -0.004 0.000 0.896 65 L HN 0.215 nan 8.230 nan 0.000 0.433 66 R N -0.261 120.249 120.500 0.018 0.000 2.092 66 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 66 R C 2.164 178.475 176.300 0.017 0.000 1.119 66 R CA 1.139 57.258 56.100 0.033 0.000 0.970 66 R CB -0.191 30.160 30.300 0.084 0.000 0.864 66 R HN 0.419 nan 8.270 nan 0.000 0.440 67 E N 0.349 120.554 120.200 0.009 0.000 2.107 67 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 67 E C 1.921 178.523 176.600 0.002 0.000 0.982 67 E CA 1.412 57.816 56.400 0.006 0.000 0.809 67 E CB 0.148 29.850 29.700 0.003 0.000 0.756 67 E HN 0.306 nan 8.360 nan 0.000 0.459 68 S N -0.909 114.790 115.700 -0.001 0.000 2.489 68 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 68 S C 1.651 176.247 174.600 -0.007 0.000 0.995 68 S CA 0.586 58.784 58.200 -0.004 0.000 0.934 68 S CB 0.328 63.525 63.200 -0.005 0.000 0.771 68 S HN 0.360 nan 8.310 nan 0.000 0.522 69 G N 0.264 109.058 108.800 -0.009 0.000 2.143 69 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.249 69 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.249 69 G C 0.660 175.543 174.900 -0.027 0.000 0.981 69 G CA 0.233 45.324 45.100 -0.016 0.000 0.665 69 G HN 0.530 nan 8.290 nan 0.000 0.528 70 V N 0.556 120.453 119.914 -0.028 0.000 2.261 70 V HA 0.001 4.121 4.120 -0.000 0.000 0.246 70 V C 1.883 177.938 176.094 -0.065 0.000 1.047 70 V CA 1.963 64.240 62.300 -0.038 0.000 1.015 70 V CB -0.227 31.578 31.823 -0.030 0.000 0.642 70 V HN 0.518 nan 8.190 nan 0.000 0.446 71 I N 0.794 121.314 120.570 -0.083 0.000 2.363 71 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 71 I C 1.203 177.246 176.117 -0.124 0.000 1.075 71 I CA 0.135 61.341 61.300 -0.158 0.000 1.333 71 I CB 0.744 38.603 38.000 -0.234 0.000 1.415 71 I HN 0.173 nan 8.210 nan 0.000 0.502 72 K N 5.788 126.116 120.400 -0.121 0.000 2.103 72 K HA -0.029 4.290 4.320 -0.000 0.000 0.204 72 K C 0.330 176.889 176.600 -0.068 0.000 1.052 72 K CA 1.060 57.302 56.287 -0.075 0.000 0.945 72 K CB 0.112 32.575 32.500 -0.062 0.000 0.722 72 K HN 0.617 nan 8.250 nan 0.000 0.443 73 K N -0.898 119.426 120.400 -0.128 0.000 2.685 73 K HA 0.174 4.494 4.320 -0.000 0.000 0.290 73 K C -1.647 174.826 176.600 -0.212 0.000 1.018 73 K CA -0.791 55.454 56.287 -0.070 0.000 0.860 73 K CB 0.610 33.107 32.500 -0.005 0.000 1.498 73 K HN -0.229 nan 8.250 nan 0.000 0.390 74 F N 0.616 120.563 119.950 -0.006 0.000 2.422 74 F HA 0.596 5.123 4.527 -0.000 0.000 0.333 74 F C 0.561 176.359 175.800 -0.004 0.000 1.095 74 F CA -0.167 57.831 58.000 -0.004 0.000 1.038 74 F CB 2.317 41.316 39.000 -0.003 0.000 1.156 74 F HN 0.641 nan 8.300 nan 0.000 0.483 75 T N 1.370 116.018 114.554 0.156 0.000 2.868 75 T HA 0.743 5.093 4.350 -0.000 0.000 0.306 75 T C -1.538 173.207 174.700 0.075 0.000 1.224 75 T CA -0.657 61.495 62.100 0.087 0.000 1.012 75 T CB 1.207 70.096 68.868 0.035 0.000 1.221 75 T HN 0.763 nan 8.240 nan 0.000 0.499 76 A N 4.124 126.975 122.820 0.052 0.000 2.260 76 A HA 0.675 4.994 4.320 -0.000 0.000 0.308 76 A C 0.001 177.599 177.584 0.023 0.000 1.254 76 A CA -0.630 51.430 52.037 0.039 0.000 0.874 76 A CB 0.059 19.080 19.000 0.034 0.000 1.153 76 A HN 0.719 nan 8.150 nan 0.000 0.527 77 I N 4.335 124.917 120.570 0.019 0.000 2.396 77 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 77 I C -0.208 175.914 176.117 0.008 0.000 1.056 77 I CA -0.141 61.163 61.300 0.007 0.000 1.365 77 I CB 0.495 38.498 38.000 0.006 0.000 1.407 77 I HN 0.368 nan 8.210 nan 0.000 0.509 78 I N 4.900 125.471 120.570 0.002 0.000 2.437 78 I HA 0.179 4.349 4.170 -0.000 0.000 0.298 78 I C 0.334 176.456 176.117 0.009 0.000 0.984 78 I CA -0.790 60.516 61.300 0.010 0.000 1.214 78 I CB 1.252 39.261 38.000 0.015 0.000 1.365 78 I HN 0.449 nan 8.210 nan 0.000 0.469 79 D N 7.763 128.174 120.400 0.019 0.000 2.382 79 D HA 0.132 4.772 4.640 -0.000 0.000 0.259 79 D C -1.669 174.656 176.300 0.042 0.000 1.224 79 D CA -1.276 52.737 54.000 0.022 0.000 0.894 79 D CB 1.256 42.069 40.800 0.022 0.000 1.127 79 D HN 0.204 nan 8.370 nan 0.000 0.487 80 P HA -0.110 nan 4.420 nan 0.000 0.218 80 P C 1.034 178.426 177.300 0.153 0.000 1.149 80 P CA 0.624 63.783 63.100 0.098 0.000 0.817 80 P CB 0.310 32.037 31.700 0.045 0.000 0.785 81 E N -0.387 119.862 120.200 0.081 0.000 2.150 81 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 81 E C 1.992 178.617 176.600 0.042 0.000 0.985 81 E CA 1.076 57.509 56.400 0.056 0.000 0.814 81 E CB -0.562 29.155 29.700 0.029 0.000 0.752 81 E HN 0.128 nan 8.360 nan 0.000 0.466 82 A N 0.488 123.336 122.820 0.047 0.000 2.019 82 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 82 A C 2.088 179.695 177.584 0.040 0.000 1.164 82 A CA 0.799 52.857 52.037 0.036 0.000 0.644 82 A CB -0.309 18.712 19.000 0.035 0.000 0.805 82 A HN 0.197 nan 8.150 nan 0.000 0.449 83 L N -1.559 119.713 121.223 0.081 0.000 2.628 83 L HA 0.253 4.593 4.340 -0.000 0.000 0.229 83 L C 1.582 178.410 176.870 -0.070 0.000 1.137 83 L CA 0.487 55.375 54.840 0.081 0.000 0.909 83 L CB 0.078 42.289 42.059 0.253 0.000 1.137 83 L HN 0.557 nan 8.230 nan 0.000 0.470 84 G N -0.920 107.838 108.800 -0.070 0.000 2.176 84 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.253 84 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.253 84 G C -0.022 174.734 174.900 -0.239 0.000 0.979 84 G CA -0.395 44.604 45.100 -0.168 0.000 0.641 84 G HN 0.304 nan 8.290 nan 0.000 0.530 85 Y N 1.953 122.246 120.300 -0.012 0.000 2.585 85 Y HA 0.399 4.949 4.550 -0.001 0.000 0.354 85 Y C 1.721 177.606 175.900 -0.025 0.000 1.024 85 Y CA 0.377 58.464 58.100 -0.022 0.000 1.321 85 Y CB 1.073 39.513 38.460 -0.033 0.000 1.151 85 Y HN 0.284 nan 8.280 nan 0.000 0.525 86 S N 1.956 117.697 115.700 0.068 0.000 2.511 86 S HA 0.158 4.628 4.470 -0.000 0.000 0.214 86 S C 0.243 174.862 174.600 0.033 0.000 0.997 86 S CA -0.382 57.839 58.200 0.036 0.000 0.908 86 S CB 0.118 63.322 63.200 0.006 0.000 0.803 86 S HN 0.575 nan 8.310 nan 0.000 0.504 87 M N 2.199 121.828 119.600 0.047 0.000 2.294 87 M HA 0.734 5.214 4.480 -0.000 0.000 0.335 87 M C -1.560 174.737 176.300 -0.006 0.000 1.079 87 M CA -1.066 54.246 55.300 0.020 0.000 0.982 87 M CB 1.804 34.417 32.600 0.021 0.000 1.651 87 M HN 0.243 nan 8.290 nan 0.000 0.437 88 L N 5.076 126.273 121.223 -0.043 0.000 2.385 88 L HA 1.015 5.355 4.340 -0.000 0.000 0.273 88 L C -1.750 175.041 176.870 -0.132 0.000 0.990 88 L CA -0.072 54.700 54.840 -0.114 0.000 0.821 88 L CB 1.730 43.719 42.059 -0.117 0.000 1.279 88 L HN 0.899 nan 8.230 nan 0.000 0.412 89 A N 3.932 126.618 122.820 -0.223 0.000 2.549 89 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 89 A C -1.747 175.636 177.584 -0.336 0.000 1.061 89 A CA -0.408 51.528 52.037 -0.170 0.000 0.690 89 A CB 0.932 19.890 19.000 -0.070 0.000 1.287 89 A HN 0.514 nan 8.150 nan 0.000 0.402 90 F N 1.018 120.962 119.950 -0.010 0.000 2.415 90 F HA 0.593 5.120 4.527 -0.000 0.000 0.348 90 F C 0.122 175.912 175.800 -0.018 0.000 1.119 90 F CA -0.190 57.803 58.000 -0.012 0.000 1.069 90 F CB 1.708 40.699 39.000 -0.015 0.000 1.124 90 F HN 0.313 nan 8.300 nan 0.000 0.472 91 I N 5.124 125.780 120.570 0.144 0.000 2.355 91 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 91 I C -0.740 175.413 176.117 0.060 0.000 0.999 91 I CA -0.501 60.846 61.300 0.078 0.000 1.163 91 I CB 1.221 39.250 38.000 0.047 0.000 1.316 91 I HN 0.367 nan 8.210 nan 0.000 0.454 92 L N 7.060 128.254 121.223 -0.048 0.000 2.319 92 L HA 0.434 4.774 4.340 -0.000 0.000 0.280 92 L C -0.457 176.413 176.870 0.001 0.000 1.099 92 L CA -0.634 54.113 54.840 -0.154 0.000 0.828 92 L CB 1.082 42.760 42.059 -0.635 0.000 1.150 92 L HN 0.305 nan 8.230 nan 0.000 0.442 93 V N 3.563 123.599 119.914 0.203 0.000 2.409 93 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 93 V C -0.027 176.297 176.094 0.385 0.000 1.020 93 V CA -0.858 61.612 62.300 0.284 0.000 0.848 93 V CB 1.666 33.600 31.823 0.186 0.000 0.990 93 V HN 0.606 nan 8.190 nan 0.000 0.430 94 K N 3.615 124.247 120.400 0.387 0.000 2.248 94 K HA 0.661 4.981 4.320 -0.000 0.000 0.281 94 K C -1.070 175.617 176.600 0.145 0.000 1.054 94 K CA -0.263 56.130 56.287 0.177 0.000 0.903 94 K CB 1.299 33.787 32.500 -0.021 0.000 1.077 94 K HN 0.537 nan 8.250 nan 0.000 0.474 95 V N 4.545 124.558 119.914 0.166 0.000 2.604 95 V HA 0.234 4.354 4.120 -0.000 0.000 0.305 95 V C -0.363 175.758 176.094 0.046 0.000 1.043 95 V CA -1.096 61.281 62.300 0.128 0.000 0.888 95 V CB 1.607 33.555 31.823 0.209 0.000 0.995 95 V HN 0.762 nan 8.190 nan 0.000 0.429 96 K N 3.503 123.882 120.400 -0.036 0.000 2.504 96 K HA 0.207 4.527 4.320 -0.000 0.000 0.278 96 K C 0.438 176.887 176.600 -0.251 0.000 1.025 96 K CA 0.252 56.484 56.287 -0.092 0.000 1.093 96 K CB 0.322 32.773 32.500 -0.080 0.000 0.873 96 K HN 0.952 nan 8.250 nan 0.000 0.483 97 A N 4.024 126.736 122.820 -0.181 0.000 2.566 97 A HA 0.292 4.612 4.320 -0.000 0.000 0.245 97 A C 1.301 178.644 177.584 -0.401 0.000 1.056 97 A CA 0.741 52.629 52.037 -0.249 0.000 0.757 97 A CB -0.801 18.191 19.000 -0.013 0.000 0.979 97 A HN 1.312 nan 8.150 nan 0.000 0.508 98 G N 2.037 110.389 108.800 -0.747 0.000 2.157 98 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 98 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 98 G C 0.525 175.182 174.900 -0.406 0.000 0.979 98 G CA 0.525 45.381 45.100 -0.407 0.000 0.650 98 G HN 0.706 nan 8.290 nan 0.000 0.529 99 K N -0.199 119.833 120.400 -0.613 0.000 2.438 99 K HA 0.355 4.675 4.320 -0.000 0.000 0.205 99 K C 1.444 177.933 176.600 -0.185 0.000 1.033 99 K CA -0.236 55.878 56.287 -0.288 0.000 1.089 99 K CB -0.151 32.230 32.500 -0.197 0.000 0.857 99 K HN 0.522 nan 8.250 nan 0.000 0.522 100 Y N 1.455 121.772 120.300 0.028 0.000 2.070 100 Y HA -0.296 4.255 4.550 0.001 0.000 0.280 100 Y C 2.622 178.544 175.900 0.036 0.000 1.148 100 Y CA 1.728 59.849 58.100 0.036 0.000 1.125 100 Y CB -0.658 37.823 38.460 0.036 0.000 0.975 100 Y HN 0.078 nan 8.280 nan 0.000 0.492 101 S N -0.086 115.727 115.700 0.188 0.000 2.399 101 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 101 S C 1.641 176.283 174.600 0.071 0.000 1.022 101 S CA 1.331 59.599 58.200 0.112 0.000 0.983 101 S CB -0.491 62.761 63.200 0.088 0.000 0.803 101 S HN 0.510 nan 8.310 nan 0.000 0.480 102 E N 0.961 121.192 120.200 0.051 0.000 2.031 102 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 102 E C 2.169 178.796 176.600 0.044 0.000 0.994 102 E CA 1.423 57.842 56.400 0.032 0.000 0.800 102 E CB -0.392 29.315 29.700 0.011 0.000 0.752 102 E HN 0.363 nan 8.360 nan 0.000 0.447 103 V N 1.324 121.273 119.914 0.057 0.000 2.295 103 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 103 V C 2.329 178.478 176.094 0.091 0.000 1.049 103 V CA 1.933 64.280 62.300 0.078 0.000 1.024 103 V CB -0.774 31.103 31.823 0.089 0.000 0.648 103 V HN 0.346 nan 8.190 nan 0.000 0.447 104 A N -0.674 122.203 122.820 0.094 0.000 1.908 104 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 104 A C 2.487 180.101 177.584 0.049 0.000 1.181 104 A CA 2.347 54.431 52.037 0.079 0.000 0.627 104 A CB -0.775 18.275 19.000 0.083 0.000 0.818 104 A HN 0.497 nan 8.150 nan 0.000 0.445 105 S N -0.378 115.345 115.700 0.039 0.000 2.382 105 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 105 S C 2.014 176.616 174.600 0.002 0.000 1.027 105 S CA 1.202 59.410 58.200 0.013 0.000 0.991 105 S CB -0.489 62.718 63.200 0.011 0.000 0.823 105 S HN 0.774 nan 8.310 nan 0.000 0.469 106 N N 1.049 119.765 118.700 0.027 0.000 2.109 106 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 106 N C 1.776 177.324 175.510 0.064 0.000 1.034 106 N CA 0.955 54.022 53.050 0.027 0.000 0.846 106 N CB -0.173 38.360 38.487 0.077 0.000 1.010 106 N HN 0.307 nan 8.380 nan 0.000 0.425 107 L N 1.111 122.425 121.223 0.151 0.000 2.081 107 L HA -0.177 4.162 4.340 -0.000 0.000 0.212 107 L C 2.569 179.530 176.870 0.151 0.000 1.080 107 L CA 1.353 56.335 54.840 0.237 0.000 0.754 107 L CB -0.517 41.635 42.059 0.156 0.000 0.893 107 L HN 0.236 nan 8.230 nan 0.000 0.433 108 A N -0.690 122.151 122.820 0.035 0.000 2.125 108 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 108 A C 2.175 179.721 177.584 -0.064 0.000 1.156 108 A CA 1.205 53.230 52.037 -0.021 0.000 0.671 108 A CB -0.246 18.731 19.000 -0.039 0.000 0.794 108 A HN 0.233 nan 8.150 nan 0.000 0.459 109 K N -0.845 119.462 120.400 -0.156 0.000 2.366 109 K HA 0.004 4.324 4.320 -0.000 0.000 0.198 109 K C -0.546 175.849 176.600 -0.342 0.000 1.044 109 K CA 0.302 56.418 56.287 -0.286 0.000 0.973 109 K CB -0.214 32.046 32.500 -0.400 0.000 0.767 109 K HN 0.640 nan 8.250 nan 0.000 0.475 110 Y N 2.150 122.477 120.300 0.044 0.000 2.393 110 Y HA 0.067 4.616 4.550 -0.001 0.000 0.338 110 Y C -1.211 174.694 175.900 0.008 0.000 1.029 110 Y CA -2.149 55.997 58.100 0.076 0.000 1.239 110 Y CB 0.599 39.155 38.460 0.160 0.000 1.170 110 Y HN -0.023 nan 8.280 nan 0.000 0.515 111 P HA -0.157 nan 4.420 nan 0.000 0.220 111 P C 0.589 177.882 177.300 -0.012 0.000 1.148 111 P CA 1.325 64.457 63.100 0.054 0.000 0.803 111 P CB 0.486 32.231 31.700 0.076 0.000 0.782 112 E N -0.119 120.072 120.200 -0.014 0.000 2.152 112 E HA 0.006 4.355 4.350 -0.000 0.000 0.192 112 E C 0.892 177.327 176.600 -0.276 0.000 0.983 112 E CA 0.334 56.614 56.400 -0.200 0.000 0.818 112 E CB -0.589 28.875 29.700 -0.394 0.000 0.758 112 E HN 0.308 nan 8.360 nan 0.000 0.467 113 I N 1.207 121.656 120.570 -0.201 0.000 2.406 113 I HA -0.059 4.111 4.170 -0.000 0.000 0.293 113 I C 0.858 176.902 176.117 -0.121 0.000 1.101 113 I CA -0.085 61.124 61.300 -0.152 0.000 1.334 113 I CB 0.923 38.893 38.000 -0.051 0.000 1.421 113 I HN -0.058 nan 8.210 nan 0.000 0.513 114 V N 5.918 125.737 119.914 -0.157 0.000 2.992 114 V HA 0.074 4.194 4.120 -0.000 0.000 0.250 114 V C 0.636 176.644 176.094 -0.143 0.000 1.090 114 V CA 1.218 63.430 62.300 -0.147 0.000 1.101 114 V CB -0.061 31.657 31.823 -0.175 0.000 0.743 114 V HN 0.714 nan 8.190 nan 0.000 0.468 115 E N -1.073 119.029 120.200 -0.164 0.000 2.308 115 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 115 E C -1.661 174.746 176.600 -0.322 0.000 0.890 115 E CA -0.343 55.887 56.400 -0.283 0.000 0.754 115 E CB 3.010 32.604 29.700 -0.176 0.000 1.207 115 E HN -0.041 nan 8.360 nan 0.000 0.426 116 V N 3.039 122.658 119.914 -0.492 0.000 2.525 116 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 116 V C -1.440 174.409 176.094 -0.409 0.000 1.034 116 V CA -0.797 61.324 62.300 -0.299 0.000 0.863 116 V CB 0.723 32.472 31.823 -0.124 0.000 0.999 116 V HN 0.613 nan 8.190 nan 0.000 0.423 117 Y N 1.620 121.947 120.300 0.046 0.000 2.406 117 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 117 Y C 0.384 176.300 175.900 0.027 0.000 0.975 117 Y CA -0.838 57.281 58.100 0.031 0.000 1.056 117 Y CB 2.020 40.496 38.460 0.027 0.000 1.210 117 Y HN 0.567 nan 8.280 nan 0.000 0.448 118 E N 2.112 122.411 120.200 0.165 0.000 2.313 118 E HA 0.418 4.768 4.350 -0.000 0.000 0.276 118 E C -0.574 176.053 176.600 0.045 0.000 1.031 118 E CA -0.384 56.062 56.400 0.076 0.000 0.857 118 E CB 1.227 30.941 29.700 0.024 0.000 1.040 118 E HN 0.641 nan 8.360 nan 0.000 0.408 119 T N -1.200 113.356 114.554 0.002 0.000 2.903 119 T HA 0.354 4.703 4.350 -0.000 0.000 0.299 119 T C 0.107 174.775 174.700 -0.052 0.000 1.093 119 T CA -1.175 60.914 62.100 -0.019 0.000 1.002 119 T CB 1.411 70.278 68.868 -0.002 0.000 1.127 119 T HN 0.434 nan 8.240 nan 0.000 0.488 120 T N -0.439 114.082 114.554 -0.054 0.000 2.900 120 T HA 0.594 4.944 4.350 -0.000 0.000 0.307 120 T C 0.917 175.598 174.700 -0.032 0.000 1.065 120 T CA 0.280 62.348 62.100 -0.054 0.000 1.105 120 T CB 0.143 68.982 68.868 -0.049 0.000 0.979 120 T HN 2.063 nan 8.240 nan 0.000 0.544 121 G N 1.182 109.966 108.800 -0.026 0.000 2.331 121 G HA2 0.007 3.967 3.960 -0.000 0.000 0.402 121 G HA3 0.007 3.967 3.960 -0.000 0.000 0.402 121 G C 0.016 174.918 174.900 0.002 0.000 1.275 121 G CA 0.185 45.284 45.100 -0.000 0.000 1.003 121 G HN 0.738 nan 8.290 nan 0.000 0.500 122 D N -1.003 119.409 120.400 0.020 0.000 2.117 122 D HA -0.003 4.637 4.640 -0.000 0.000 0.197 122 D C 0.751 176.965 176.300 -0.142 0.000 0.987 122 D CA 1.267 55.235 54.000 -0.055 0.000 0.829 122 D CB -0.087 40.686 40.800 -0.045 0.000 0.961 122 D HN 0.347 nan 8.370 nan 0.000 0.460 123 Y N 0.461 120.762 120.300 0.002 0.000 2.326 123 Y HA 0.207 4.756 4.550 -0.001 0.000 0.324 123 Y C 1.468 177.372 175.900 0.006 0.000 1.291 123 Y CA -0.169 57.943 58.100 0.021 0.000 1.348 123 Y CB 0.966 39.435 38.460 0.016 0.000 1.294 123 Y HN -0.122 nan 8.280 nan 0.000 0.525 124 D N 0.643 121.154 120.400 0.184 0.000 2.449 124 D HA 0.103 4.743 4.640 -0.000 0.000 0.210 124 D C -0.021 176.325 176.300 0.076 0.000 1.094 124 D CA 0.676 54.715 54.000 0.064 0.000 0.846 124 D CB 0.588 41.455 40.800 0.113 0.000 1.003 124 D HN 0.532 nan 8.370 nan 0.000 0.504 125 M N -1.020 118.668 119.600 0.146 0.000 2.534 125 M HA 0.496 4.976 4.480 -0.000 0.000 0.280 125 M C -1.929 174.456 176.300 0.142 0.000 1.217 125 M CA -0.922 54.459 55.300 0.136 0.000 0.893 125 M CB 2.830 35.513 32.600 0.138 0.000 1.730 125 M HN -0.419 nan 8.290 nan 0.000 0.483 126 V N 2.004 122.019 119.914 0.167 0.000 2.495 126 V HA 0.721 4.841 4.120 -0.000 0.000 0.298 126 V C -0.745 175.491 176.094 0.236 0.000 1.031 126 V CA -0.661 61.758 62.300 0.199 0.000 0.871 126 V CB 1.935 33.880 31.823 0.202 0.000 0.988 126 V HN 0.712 nan 8.190 nan 0.000 0.432 127 V N 4.668 124.699 119.914 0.195 0.000 2.588 127 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 127 V C -0.133 176.006 176.094 0.074 0.000 1.042 127 V CA -0.900 61.460 62.300 0.101 0.000 0.877 127 V CB 2.052 33.903 31.823 0.047 0.000 0.996 127 V HN 0.835 nan 8.190 nan 0.000 0.425 128 K N 5.107 125.489 120.400 -0.029 0.000 2.211 128 K HA 0.661 4.981 4.320 -0.000 0.000 0.275 128 K C -1.261 175.187 176.600 -0.253 0.000 1.024 128 K CA -0.419 55.712 56.287 -0.260 0.000 0.887 128 K CB 1.333 33.673 32.500 -0.267 0.000 1.084 128 K HN 0.673 nan 8.250 nan 0.000 0.463 129 I N 3.835 124.222 120.570 -0.304 0.000 2.582 129 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 129 I C -1.207 174.750 176.117 -0.267 0.000 1.066 129 I CA -0.893 60.233 61.300 -0.290 0.000 1.053 129 I CB 1.535 39.357 38.000 -0.296 0.000 1.241 129 I HN 0.642 nan 8.210 nan 0.000 0.421 130 R N 4.620 124.966 120.500 -0.257 0.000 2.534 130 R HA 0.646 4.986 4.340 -0.000 0.000 0.301 130 R C -0.957 175.355 176.300 0.021 0.000 0.961 130 R CA -0.671 55.334 56.100 -0.159 0.000 0.871 130 R CB 2.196 32.321 30.300 -0.291 0.000 1.170 130 R HN 0.703 nan 8.270 nan 0.000 0.446 131 T N -1.821 112.834 114.554 0.169 0.000 2.865 131 T HA 0.320 4.670 4.350 -0.000 0.000 0.294 131 T C 0.648 175.443 174.700 0.158 0.000 1.119 131 T CA -1.100 61.132 62.100 0.221 0.000 1.007 131 T CB 1.828 70.758 68.868 0.103 0.000 1.225 131 T HN 0.247 nan 8.240 nan 0.000 0.515 132 K N 1.045 121.446 120.400 0.002 0.000 2.097 132 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 132 K C 0.561 177.144 176.600 -0.028 0.000 1.050 132 K CA 1.387 57.612 56.287 -0.103 0.000 0.938 132 K CB -0.632 31.782 32.500 -0.143 0.000 0.718 132 K HN 0.864 nan 8.250 nan 0.000 0.442 133 N N -2.735 115.969 118.700 0.007 0.000 3.308 133 N HA -0.036 4.703 4.740 -0.000 0.000 0.276 133 N C 0.316 175.841 175.510 0.025 0.000 1.533 133 N CA 0.005 53.061 53.050 0.010 0.000 0.878 133 N CB 0.465 38.951 38.487 -0.002 0.000 1.566 133 N HN -0.199 nan 8.380 nan 0.000 0.546 134 S N -1.277 114.434 115.700 0.018 0.000 2.423 134 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 134 S C 1.241 175.857 174.600 0.027 0.000 1.014 134 S CA 1.511 59.724 58.200 0.022 0.000 0.965 134 S CB -0.488 62.721 63.200 0.014 0.000 0.785 134 S HN 0.641 nan 8.310 nan 0.000 0.495 135 E N 0.625 120.838 120.200 0.022 0.000 2.072 135 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 135 E C 1.985 178.605 176.600 0.033 0.000 0.985 135 E CA 1.191 57.602 56.400 0.018 0.000 0.801 135 E CB -0.158 29.546 29.700 0.006 0.000 0.750 135 E HN 0.546 nan 8.360 nan 0.000 0.452 136 E N 0.198 120.431 120.200 0.056 0.000 2.208 136 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 136 E C 1.838 178.562 176.600 0.207 0.000 0.988 136 E CA 0.285 56.751 56.400 0.109 0.000 0.828 136 E CB -0.126 29.653 29.700 0.133 0.000 0.763 136 E HN 0.233 nan 8.360 nan 0.000 0.478 137 L N 0.906 122.217 121.223 0.146 0.000 2.012 137 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 137 L C 1.887 178.835 176.870 0.129 0.000 1.073 137 L CA 2.093 57.015 54.840 0.136 0.000 0.748 137 L CB -0.908 41.188 42.059 0.060 0.000 0.891 137 L HN 0.135 nan 8.230 nan 0.000 0.431 138 N N -0.203 118.541 118.700 0.074 0.000 2.120 138 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 138 N C 1.621 177.149 175.510 0.030 0.000 1.024 138 N CA 2.031 55.108 53.050 0.044 0.000 0.852 138 N CB -0.300 38.200 38.487 0.022 0.000 1.003 138 N HN 0.573 nan 8.380 nan 0.000 0.424 139 N N -1.226 117.480 118.700 0.011 0.000 2.104 139 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 139 N C 1.352 176.783 175.510 -0.131 0.000 1.024 139 N CA 1.139 54.145 53.050 -0.074 0.000 0.853 139 N CB -0.258 38.156 38.487 -0.123 0.000 1.008 139 N HN 0.194 nan 8.380 nan 0.000 0.424 140 F N 1.268 121.176 119.950 -0.070 0.000 2.134 140 F HA -0.094 4.433 4.527 0.001 0.000 0.299 140 F C 2.046 177.792 175.800 -0.091 0.000 1.097 140 F CA 0.862 58.796 58.000 -0.110 0.000 1.264 140 F CB -0.189 38.747 39.000 -0.107 0.000 1.001 140 F HN 0.008 nan 8.300 nan 0.000 0.479 141 L N -0.530 120.773 121.223 0.134 0.000 2.083 141 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 141 L C 2.003 178.894 176.870 0.035 0.000 1.083 141 L CA 1.133 56.018 54.840 0.075 0.000 0.752 141 L CB -0.690 41.404 42.059 0.058 0.000 0.899 141 L HN 0.078 nan 8.230 nan 0.000 0.433 142 D N -0.002 120.400 120.400 0.004 0.000 2.097 142 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 142 D C 2.047 178.329 176.300 -0.030 0.000 0.989 142 D CA 1.024 55.014 54.000 -0.016 0.000 0.827 142 D CB -0.186 40.591 40.800 -0.037 0.000 0.966 142 D HN 0.106 nan 8.370 nan 0.000 0.456 143 L N 0.954 122.133 121.223 -0.073 0.000 1.989 143 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 143 L C 2.171 179.023 176.870 -0.029 0.000 1.071 143 L CA 1.439 56.222 54.840 -0.095 0.000 0.749 143 L CB -0.709 41.204 42.059 -0.243 0.000 0.890 143 L HN 0.002 nan 8.230 nan 0.000 0.431 144 I N -0.364 120.207 120.570 0.002 0.000 2.208 144 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 144 I C 2.406 178.556 176.117 0.056 0.000 1.097 144 I CA 1.458 62.787 61.300 0.048 0.000 1.363 144 I CB -1.050 36.993 38.000 0.073 0.000 1.051 144 I HN 0.441 nan 8.210 nan 0.000 0.413 145 G N -0.186 108.641 108.800 0.045 0.000 2.498 145 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.219 145 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.219 145 G C 1.666 176.588 174.900 0.036 0.000 1.119 145 G CA 1.022 46.150 45.100 0.046 0.000 0.766 145 G HN 0.523 nan 8.290 nan 0.000 0.552 146 S N -0.455 115.261 115.700 0.028 0.000 2.535 146 S HA 0.283 4.753 4.470 -0.000 0.000 0.214 146 S C 0.910 175.531 174.600 0.035 0.000 0.980 146 S CA -0.619 57.595 58.200 0.024 0.000 0.907 146 S CB -0.082 63.124 63.200 0.010 0.000 0.790 146 S HN 0.201 nan 8.310 nan 0.000 0.510 147 I N 3.360 123.961 120.570 0.050 0.000 2.668 147 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 147 I C -2.368 173.777 176.117 0.047 0.000 1.168 147 I CA -1.851 59.487 61.300 0.063 0.000 1.424 147 I CB 0.218 38.272 38.000 0.089 0.000 1.377 147 I HN 0.054 nan 8.210 nan 0.000 0.560 148 P HA 0.075 nan 4.420 nan 0.000 0.267 148 P C 0.765 178.076 177.300 0.018 0.000 1.209 148 P CA 0.588 63.702 63.100 0.022 0.000 0.763 148 P CB 0.724 32.434 31.700 0.017 0.000 0.816 149 G N 1.683 110.489 108.800 0.010 0.000 2.254 149 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 149 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 149 G C 0.041 174.953 174.900 0.020 0.000 1.003 149 G CA -0.276 44.823 45.100 -0.002 0.000 0.622 149 G HN 0.515 nan 8.290 nan 0.000 0.507 150 V N 2.008 121.948 119.914 0.043 0.000 2.470 150 V HA 0.295 4.414 4.120 -0.000 0.000 0.276 150 V C 1.303 177.431 176.094 0.057 0.000 1.040 150 V CA 0.948 63.288 62.300 0.067 0.000 1.008 150 V CB 1.249 33.120 31.823 0.081 0.000 0.990 150 V HN 0.523 nan 8.190 nan 0.000 0.477 151 E N 3.362 123.599 120.200 0.062 0.000 2.340 151 E HA 0.345 4.695 4.350 -0.000 0.000 0.194 151 E C 0.899 177.542 176.600 0.071 0.000 0.996 151 E CA 0.603 57.032 56.400 0.049 0.000 0.869 151 E CB 0.687 30.403 29.700 0.028 0.000 0.835 151 E HN 0.871 nan 8.360 nan 0.000 0.493 152 G N 0.541 109.409 108.800 0.114 0.000 2.355 152 G HA2 0.296 4.256 3.960 -0.000 0.000 0.296 152 G HA3 0.296 4.256 3.960 -0.000 0.000 0.296 152 G C -1.001 174.045 174.900 0.243 0.000 1.507 152 G CA -0.502 44.692 45.100 0.157 0.000 0.823 152 G HN 0.001 nan 8.290 nan 0.000 0.569 153 T N -2.255 112.432 114.554 0.223 0.000 2.916 153 T HA 0.769 5.119 4.350 -0.000 0.000 0.292 153 T C -0.930 173.874 174.700 0.173 0.000 1.055 153 T CA -0.732 61.489 62.100 0.201 0.000 1.009 153 T CB 2.217 71.154 68.868 0.116 0.000 1.118 153 T HN 1.037 nan 8.240 nan 0.000 0.497 154 H N 0.165 119.168 119.070 -0.111 0.000 3.078 154 H HA 0.489 5.045 4.556 -0.000 0.000 0.319 154 H C -1.058 174.178 175.328 -0.154 0.000 0.995 154 H CA -0.535 55.401 56.048 -0.187 0.000 1.417 154 H CB 1.137 30.603 29.762 -0.494 0.000 1.598 154 H HN 0.738 nan 8.280 nan 0.000 0.515 155 T N 6.253 120.884 114.554 0.128 0.000 2.799 155 T HA 0.303 4.653 4.350 -0.000 0.000 0.286 155 T C 0.034 174.838 174.700 0.173 0.000 0.973 155 T CA -0.546 61.626 62.100 0.120 0.000 1.035 155 T CB 0.852 69.753 68.868 0.055 0.000 0.932 155 T HN 0.522 nan 8.240 nan 0.000 0.469 156 M N 3.769 123.469 119.600 0.166 0.000 2.072 156 M HA 0.446 4.926 4.480 -0.000 0.000 0.331 156 M C -0.587 175.799 176.300 0.143 0.000 1.004 156 M CA -0.491 54.904 55.300 0.158 0.000 0.952 156 M CB 1.099 33.787 32.600 0.146 0.000 1.511 156 M HN 0.431 nan 8.290 nan 0.000 0.422 157 I N 2.916 123.544 120.570 0.096 0.000 2.441 157 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 157 I C -0.050 176.116 176.117 0.082 0.000 1.049 157 I CA -0.594 60.746 61.300 0.066 0.000 1.381 157 I CB 1.175 39.199 38.000 0.040 0.000 1.409 157 I HN 0.326 nan 8.210 nan 0.000 0.523 158 V N 7.837 127.794 119.914 0.070 0.000 2.470 158 V HA 0.028 4.148 4.120 -0.000 0.000 0.276 158 V C 1.023 177.143 176.094 0.043 0.000 1.040 158 V CA 0.178 62.526 62.300 0.080 0.000 1.008 158 V CB 0.918 32.781 31.823 0.066 0.000 0.990 158 V HN 0.644 nan 8.190 nan 0.000 0.477 159 L N 3.928 125.179 121.223 0.047 0.000 2.416 159 L HA 0.306 4.646 4.340 -0.000 0.000 0.216 159 L C 0.935 177.805 176.870 0.000 0.000 1.098 159 L CA 0.684 55.540 54.840 0.026 0.000 0.840 159 L CB 0.041 42.122 42.059 0.036 0.000 0.981 159 L HN 0.569 nan 8.230 nan 0.000 0.462 160 K N -0.603 119.790 120.400 -0.012 0.000 2.572 160 K HA 0.298 4.617 4.320 -0.000 0.000 0.263 160 K C -1.339 175.182 176.600 -0.132 0.000 0.932 160 K CA -0.414 55.809 56.287 -0.106 0.000 0.838 160 K CB 2.023 34.421 32.500 -0.170 0.000 1.366 160 K HN -0.312 nan 8.250 nan 0.000 0.425 161 T N 3.328 117.781 114.554 -0.169 0.000 2.767 161 T HA 0.301 4.651 4.350 -0.000 0.000 0.284 161 T C 0.473 175.037 174.700 -0.228 0.000 0.973 161 T CA -0.555 61.480 62.100 -0.109 0.000 0.996 161 T CB 0.701 69.545 68.868 -0.039 0.000 0.927 161 T HN 0.496 nan 8.240 nan 0.000 0.456 162 H N 1.848 120.933 119.070 0.025 0.000 2.557 162 H HA 0.331 4.887 4.556 -0.000 0.000 0.281 162 H C 0.648 175.985 175.328 0.015 0.000 0.990 162 H CA 0.350 56.408 56.048 0.017 0.000 1.278 162 H CB 0.864 30.634 29.762 0.013 0.000 1.451 162 H HN 0.371 nan 8.280 nan 0.000 0.516 163 K N 0.415 120.892 120.400 0.128 0.000 2.523 163 K HA 0.247 4.567 4.320 -0.000 0.000 0.257 163 K C -1.561 175.075 176.600 0.060 0.000 0.932 163 K CA -0.353 55.980 56.287 0.076 0.000 0.812 163 K CB 2.861 35.401 32.500 0.068 0.000 1.326 163 K HN 0.035 nan 8.250 nan 0.000 0.433 164 E N 2.340 122.565 120.200 0.042 0.000 2.404 164 E HA 0.179 4.529 4.350 -0.000 0.000 0.298 164 E C -2.039 174.576 176.600 0.025 0.000 0.908 164 E CA -0.278 56.144 56.400 0.037 0.000 0.808 164 E CB 2.017 31.733 29.700 0.028 0.000 1.380 164 E HN 0.516 nan 8.360 nan 0.000 0.392 165 T N 0.827 115.395 114.554 0.024 0.000 2.900 165 T HA 0.321 4.671 4.350 -0.000 0.000 0.303 165 T C 0.800 175.507 174.700 0.013 0.000 1.142 165 T CA 0.094 62.203 62.100 0.015 0.000 1.007 165 T CB 1.592 70.467 68.868 0.013 0.000 1.156 165 T HN 0.444 nan 8.240 nan 0.000 0.490 166 T N -0.090 114.467 114.554 0.005 0.000 3.037 166 T HA 0.308 4.658 4.350 -0.000 0.000 0.251 166 T C 0.434 175.129 174.700 -0.008 0.000 1.079 166 T CA 0.001 62.100 62.100 -0.001 0.000 1.067 166 T CB -0.153 68.709 68.868 -0.009 0.000 0.948 166 T HN 0.643 nan 8.240 nan 0.000 0.496 167 E N 1.726 121.922 120.200 -0.007 0.000 2.415 167 E HA 0.274 4.624 4.350 -0.000 0.000 0.263 167 E C -0.453 176.141 176.600 -0.010 0.000 0.995 167 E CA -0.094 56.300 56.400 -0.011 0.000 0.915 167 E CB 0.658 30.354 29.700 -0.006 0.000 0.951 167 E HN 0.474 nan 8.360 nan 0.000 0.449 168 L N 4.990 126.204 121.223 -0.016 0.000 2.379 168 L HA 0.385 4.725 4.340 -0.000 0.000 0.269 168 L C -1.841 175.021 176.870 -0.013 0.000 1.084 168 L CA -2.317 52.514 54.840 -0.015 0.000 0.802 168 L CB 0.470 42.518 42.059 -0.019 0.000 1.175 168 L HN 0.351 nan 8.230 nan 0.000 0.448 169 P HA 0.167 nan 4.420 nan 0.000 0.271 169 P C -0.600 176.694 177.300 -0.011 0.000 1.216 169 P CA -0.216 62.878 63.100 -0.010 0.000 0.776 169 P CB 1.023 32.717 31.700 -0.011 0.000 0.881 170 I N 0.000 120.565 120.570 -0.009 0.000 2.984 170 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 170 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 170 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494